# mdtraj's answer for the structures in this directory, frozen.
#
# Generated by t/data/features.pl from t/data/features.py with mdtraj 1.11.1.post1.
# Do not edit: re-run the generator.  t/features.t reads this so that the
# comparison against another implementation runs on a machine with no python and
# no mdtraj, and checks it against the live one on a machine that has both.
#
# One section per structure: '== <file>' and then features.py's output, or
# '== <file> refused' for a file mdtraj will not read at all, which is a fact
# about mdtraj rather than about the file and is recorded rather than hidden.
#
# Every surface is printed twice: as mdtraj computes it, in float32, and as the
# same algorithm computes it in float64.  The head of features.py says why.

== aform.cif
#atoms 127
#residues 6
A 0|C1' 9.686185837 9.686184649 0.125794606
A 0|C2 4.402811527 4.402811204 0.125794606
A 0|C2' 0.000000000 0.000000000 0.125794606
A 0|C3' 0.000000000 0.000000000 0.125794606
A 0|C4 4.277017117 4.277016598 0.125794606
A 0|C4' 9.686185837 9.686184649 0.125794606
A 0|C5 31.197065353 31.197062248 0.125794606
A 0|C5' 22.265645981 22.265645233 0.125794606
A 0|C6 15.850120544 15.850120336 0.125794606
A 0|N1 0.341746449 0.341746376 0.113915459
A 0|N3 10.935886383 10.935884027 0.113915459
A 0|N4 38.389514923 38.389509554 0.113915459
A 0|O2 24.889099121 24.889100246 0.111610315
A 0|O2' 33.259876251 33.259873872 0.111610315
A 0|O3' 4.799243450 4.799243545 0.111610315
A 0|O4' 11.049421310 11.049421186 0.111610315
A 0|O5' 46.876331329 46.876332303 0.111610315
A 1|C1' 8.931417465 8.931417014 0.125794606
A 1|C2 5.283373833 5.283373445 0.125794606
A 1|C2' 0.000000000 0.000000000 0.125794606
A 1|C3' 0.000000000 0.000000000 0.125794606
A 1|C4 1.383740783 1.383740664 0.125794606
A 1|C4' 10.566747665 10.566746890 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 18.366012573 18.366012452 0.125794606
A 1|C6 1.383740783 1.383740664 0.125794606
A 1|C8 0.754767656 0.754767635 0.125794606
A 1|N1 13.328111649 13.328108658 0.113915459
A 1|N2 41.009571075 41.009565102 0.113915459
A 1|N3 8.771492004 8.771490313 0.113915459
A 1|N7 6.834928513 6.834927517 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O2' 27.902580261 27.902578752 0.111610315
A 1|O3' 7.701111794 7.701111735 0.111610315
A 1|O4' 5.915346622 5.915346695 0.111610315
A 1|O5' 0.223220631 0.223220630 0.111610315
A 1|O6 23.214944839 23.214945521 0.111610315
A 1|OP1 42.858360291 42.858360963 0.111610315
A 1|OP2 29.241901398 29.241902532 0.111610315
A 1|P 0.670206428 0.670206433 0.134041287
A 2|C1' 4.780195236 4.780195022 0.125794606
A 2|C2 0.000000000 0.000000000 0.125794606
A 2|C2' 0.000000000 0.000000000 0.125794606
A 2|C3' 0.000000000 0.000000000 0.125794606
A 2|C4 0.503178477 0.503178423 0.125794606
A 2|C4' 8.050855637 8.050854774 0.125794606
A 2|C5 9.434596062 9.434595438 0.125794606
A 2|C5' 8.428238869 8.428238591 0.125794606
A 2|C6 0.503178477 0.503178423 0.125794606
A 2|N1 0.000000000 0.000000000 0.113915459
A 2|N3 5.354027271 5.354026555 0.113915459
A 2|N4 24.263998032 24.263992685 0.113915459
A 2|O2 22.433671951 22.433673316 0.111610315
A 2|O2' 27.902580261 27.902578752 0.111610315
A 2|O3' 7.143060207 7.143060160 0.111610315
A 2|O4' 10.491369247 10.491369611 0.111610315
A 2|O5' 0.223220631 0.223220630 0.111610315
A 2|OP1 46.653114319 46.653111673 0.111610315
A 2|OP2 28.125799179 28.125799382 0.111610315
A 2|P 0.268082589 0.268082573 0.134041287
A 3|C1' 9.560390472 9.560390044 0.125794606
A 3|C2 3.648043871 3.648043569 0.125794606
A 3|C2' 0.125794619 0.125794606 0.125794606
A 3|C3' 0.000000000 0.000000000 0.125794606
A 3|C4 0.000000000 0.000000000 0.125794606
A 3|C4' 9.434596062 9.434595438 0.125794606
A 3|C5 0.000000000 0.000000000 0.125794606
A 3|C5' 23.523593903 23.523591292 0.125794606
A 3|C6 0.251589239 0.251589212 0.125794606
A 3|C8 1.257946134 1.257946058 0.125794606
A 3|N1 11.277632713 11.277630403 0.113915459
A 3|N2 41.009571075 41.009565102 0.113915459
A 3|N3 8.543660164 8.543659396 0.113915459
A 3|N7 10.024561882 10.024560358 0.113915459
A 3|N9 0.000000000 0.000000000 0.113915459
A 3|O2' 29.688343048 29.688343792 0.111610315
A 3|O3' 6.473398209 6.473398270 0.111610315
A 3|O4' 4.129581451 4.129581655 0.111610315
A 3|O5' 0.000000000 0.000000000 0.111610315
A 3|O6 16.741546631 16.741547251 0.111610315
A 3|OP1 42.077087402 42.077088757 0.111610315
A 3|OP2 27.902580261 27.902578752 0.111610315
A 3|P 0.938289046 0.938289006 0.134041287
A 4|C1' 4.151222229 4.151221993 0.125794606
A 4|C2 25.536308289 25.536304985 0.125794606
A 4|C2' 0.000000000 0.000000000 0.125794606
A 4|C3' 0.000000000 0.000000000 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 7.296087742 7.296087139 0.125794606
A 4|C5 0.000000000 0.000000000 0.125794606
A 4|C5' 14.088996887 14.088995854 0.125794606
A 4|C6 0.125794619 0.125794606 0.125794606
A 4|C8 1.257946134 1.257946058 0.125794606
A 4|N1 11.277632713 11.277630403 0.113915459
A 4|N3 7.518421650 7.518420269 0.113915459
A 4|N6 22.327432632 22.327429889 0.113915459
A 4|N7 8.885407448 8.885405772 0.113915459
A 4|N9 0.000000000 0.000000000 0.113915459
A 4|O2' 30.246395111 30.246395367 0.111610315
A 4|O3' 2.567037106 2.567037245 0.111610315
A 4|O4' 2.901868105 2.901868190 0.111610315
A 4|O5' 0.223220631 0.223220630 0.111610315
A 4|OP1 41.742256165 41.742257812 0.111610315
A 4|OP2 33.594703674 33.594704817 0.111610315
A 4|P 0.804247737 0.804247719 0.134041287
A 5|C1' 5.786552429 5.786551869 0.125794606
A 5|C2 35.977260590 35.977257270 0.125794606
A 5|C2' 13.963201523 13.963201248 0.125794606
A 5|C3' 6.163936138 6.163935686 0.125794606
A 5|C4 3.019070625 3.019070540 0.125794606
A 5|C4' 6.667114735 6.667114109 0.125794606
A 5|C5 3.144865513 3.144865146 0.125794606
A 5|C5' 14.592175484 14.592174277 0.125794606
A 5|C6 4.277017117 4.277016598 0.125794606
A 5|C8 5.409168243 5.409168051 0.125794606
A 5|N1 19.251716614 19.251712506 0.113915459
A 5|N3 16.403827667 16.403826041 0.113915459
A 5|N6 37.933853149 37.933847719 0.113915459
A 5|N7 13.100279808 13.100277741 0.113915459
A 5|N9 0.000000000 0.000000000 0.113915459
A 5|O2' 39.063610077 39.063610252 0.111610315
A 5|O3' 42.188697815 42.188699072 0.111610315
A 5|O4' 7.031449795 7.031449845 0.111610315
A 5|O5' 6.696619034 6.696618900 0.111610315
A 5|OP1 46.876331329 46.876332303 0.111610315
A 5|OP2 29.465124130 29.465123162 0.111610315
A 5|P 1.072330356 1.072330292 0.134041287
R 0 B 13 C 267.906158447 267.906136027 2.031949403
R 1 B 14 G 254.341567993 254.341563617 2.742836843
R 2 B 15 C 204.559158325 204.559156008 2.389211320
R 3 B 16 G 246.608200073 246.608192961 2.742836843
R 4 B 17 A 214.544967651 214.544968748 2.631226528
R 5 B 18 A 358.084197998 358.084182628 2.631226528
T sasa 1546.044189453 1546.044199988 15.169287466
T rg 7.985085588
T rg_mass 8.029707256
T mass 1823.647111000
T center 16.098968504 -2.910897656 -2.031212616
T com 15.962318382 -3.099011845 -1.919508862
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
N 0 gamma 170.262710571 170.262754405 1 1
N 0 delta 91.427230835 91.427238160 1 1
N 0 epsilon -113.609992981 -113.609987713 1 1
N 0 zeta -102.502388000 -102.502387338 1 1
N 0 nu0 14.832965851 14.832995526 1 1
N 0 nu1 -32.688644409 -32.688637221 1 1
N 0 nu2 37.840072632 37.840054052 1 1
N 0 nu3 -30.218503952 -30.218478607 1 1
N 0 nu4 10.091059685 10.091023388 1 1
N 0 chi -179.710510254 -179.710485131 1 1
N 1 alpha -44.838485718 -44.838470475 1 1
N 1 beta 154.957458496 154.957500033 1 1
N 1 gamma 52.477584839 52.477547686 1 1
N 1 delta 69.826049805 69.826061971 1 1
N 1 epsilon -128.596618652 -128.596623168 1 1
N 1 zeta -87.460357666 -87.460337992 1 1
N 1 nu0 2.112661600 2.112647145 1 1
N 1 nu1 -17.589895248 -17.589877469 1 1
N 1 nu2 26.303092957 26.303087999 1 1
N 1 nu3 -25.996030807 -25.996027761 1 1
N 1 nu4 14.862064362 14.862068435 1 1
N 1 chi -163.229827881 -163.229880458 1 1
N 2 alpha -8.733050346 -8.733082691 1 1
N 2 beta -178.163681030 -178.163672728 1 1
N 2 gamma -1.701728821 -1.701723366 1 1
N 2 delta 91.009162903 91.009191990 1 1
N 2 epsilon -154.164627075 -154.164642926 1 1
N 2 zeta -79.646072388 -79.646087406 1 1
N 2 nu0 25.373929977 25.373930132 1 1
N 2 nu1 -36.830593109 -36.830603574 1 1
N 2 nu2 34.041408539 34.041415807 1 1
N 2 nu3 -19.852918625 -19.852930046 1 1
N 2 nu4 -3.161893606 -3.161885745 1 1
N 2 chi -149.820022583 -149.820053780 1 1
N 3 alpha -106.390594482 -106.390601022 1 1
N 3 beta 171.361038208 171.361036043 1 1
N 3 gamma 74.899421692 74.899439334 1 1
N 3 delta 81.546798706 81.546770419 1 1
N 3 epsilon -155.573410034 -155.573416337 1 1
N 3 zeta -75.948463440 -75.948448322 1 1
N 3 nu0 2.141788244 2.141762479 1 1
N 3 nu1 -33.335666656 -33.335646005 1 1
N 3 nu2 49.344642639 49.344645525 1 1
N 3 nu3 -49.648853302 -49.648872324 1 1
N 3 nu4 30.528173447 30.528199400 1 1
N 3 chi -166.172454834 -166.172444601 1 1
N 4 alpha -53.852924347 -53.852941998 1 1
N 4 beta 171.016983032 171.016971857 1 1
N 4 gamma 53.844776154 53.844809125 1 1
N 4 delta 81.898704529 81.898678228 1 1
N 4 epsilon -135.422592163 -135.422581219 1 1
N 4 zeta -97.718750000 -97.718753844 1 1
N 4 nu0 -5.797677517 -5.797726004 1 1
N 4 nu1 -26.004497528 -26.004445516 1 1
N 4 nu2 44.356758118 44.356719982 1 1
N 4 nu3 -50.159637451 -50.159627267 1 1
N 4 nu4 35.477657318 35.477674860 1 1
N 4 chi -171.476364136 -171.476386765 1 1
N 5 alpha -12.190707207 -12.190700927 1 1
N 5 beta 153.735519409 153.735509981 1 1
N 5 gamma 15.921099663 15.921102062 1 1
N 5 delta 83.417434692 83.417451466 1 1
N 5 nu0 13.129000664 13.128976180 1 1
N 5 nu1 -32.187564850 -32.187540668 1 1
N 5 nu2 38.725444794 38.725432930 1 1
N 5 nu3 -32.075714111 -32.075723245 1 1
N 5 nu4 12.660979271 12.660994427 1 1
N 5 chi -145.603225708 -145.603213328 1 1
Q 0 356.456348679 37.912561512
Q 1 14.645701364 27.186440146
Q 2 336.518961583 37.114812407
Q 3 16.400911703 51.437668008
Q 4 25.607828559 49.188359478
Q 5 359.721239608 38.725903134
W 0 1 CG 19 3 5.426938052 9.831262697 3.473793797 3.414604187 4.970411777 7.008135796 5.426938253 9.831247545 3.473795976 3.414603637 4.970412659 7.008134773
W 1 2 GC 19 3 3.661715941 13.251184537 3.619576684 3.053225517 3.586381674 4.103945732 3.661715874 13.251244016 3.619576873 3.053225671 3.586382021 4.103945175
W 2 3 CG 19 3 5.095304813 11.716984823 3.450838125 3.816277981 4.528560162 5.660733700 5.095304780 11.716920453 3.450837874 3.816277899 4.528559815 5.660733610
#rings 10
P 1|6 2|6
P 2|6 3|5
P 3|6 4|5
P 4|5 5|5
P 4|6 5|5
P 4|6 5|6

== aform.pdb
#atoms 127
#residues 6
A 0|C1' 9.686185837 9.686184649 0.125794606
A 0|C2 4.402811527 4.402811204 0.125794606
A 0|C2' 0.000000000 0.000000000 0.125794606
A 0|C3' 0.000000000 0.000000000 0.125794606
A 0|C4 4.277017117 4.277016598 0.125794606
A 0|C4' 9.686185837 9.686184649 0.125794606
A 0|C5 31.197065353 31.197062248 0.125794606
A 0|C5' 22.265645981 22.265645233 0.125794606
A 0|C6 15.850120544 15.850120336 0.125794606
A 0|N1 0.341746449 0.341746376 0.113915459
A 0|N3 10.935886383 10.935884027 0.113915459
A 0|N4 38.389514923 38.389509554 0.113915459
A 0|O2 24.889099121 24.889100246 0.111610315
A 0|O2' 33.259876251 33.259873872 0.111610315
A 0|O3' 4.799243450 4.799243545 0.111610315
A 0|O4' 11.049421310 11.049421186 0.111610315
A 0|O5' 46.876331329 46.876332303 0.111610315
A 1|C1' 8.931417465 8.931417014 0.125794606
A 1|C2 5.283373833 5.283373445 0.125794606
A 1|C2' 0.000000000 0.000000000 0.125794606
A 1|C3' 0.000000000 0.000000000 0.125794606
A 1|C4 1.383740783 1.383740664 0.125794606
A 1|C4' 10.566747665 10.566746890 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 18.366012573 18.366012452 0.125794606
A 1|C6 1.383740783 1.383740664 0.125794606
A 1|C8 0.754767656 0.754767635 0.125794606
A 1|N1 13.328111649 13.328108658 0.113915459
A 1|N2 41.009571075 41.009565102 0.113915459
A 1|N3 8.771492004 8.771490313 0.113915459
A 1|N7 6.834928513 6.834927517 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O2' 27.902580261 27.902578752 0.111610315
A 1|O3' 7.701111794 7.701111735 0.111610315
A 1|O4' 5.915346622 5.915346695 0.111610315
A 1|O5' 0.223220631 0.223220630 0.111610315
A 1|O6 23.214944839 23.214945521 0.111610315
A 1|OP1 42.858360291 42.858360963 0.111610315
A 1|OP2 29.241901398 29.241902532 0.111610315
A 1|P 0.670206428 0.670206433 0.134041287
A 2|C1' 4.780195236 4.780195022 0.125794606
A 2|C2 0.000000000 0.000000000 0.125794606
A 2|C2' 0.000000000 0.000000000 0.125794606
A 2|C3' 0.000000000 0.000000000 0.125794606
A 2|C4 0.503178477 0.503178423 0.125794606
A 2|C4' 8.050855637 8.050854774 0.125794606
A 2|C5 9.434596062 9.434595438 0.125794606
A 2|C5' 8.428238869 8.428238591 0.125794606
A 2|C6 0.503178477 0.503178423 0.125794606
A 2|N1 0.000000000 0.000000000 0.113915459
A 2|N3 5.354027271 5.354026555 0.113915459
A 2|N4 24.263998032 24.263992685 0.113915459
A 2|O2 22.433671951 22.433673316 0.111610315
A 2|O2' 27.902580261 27.902578752 0.111610315
A 2|O3' 7.143060207 7.143060160 0.111610315
A 2|O4' 10.491369247 10.491369611 0.111610315
A 2|O5' 0.223220631 0.223220630 0.111610315
A 2|OP1 46.653114319 46.653111673 0.111610315
A 2|OP2 28.125799179 28.125799382 0.111610315
A 2|P 0.268082589 0.268082573 0.134041287
A 3|C1' 9.560390472 9.560390044 0.125794606
A 3|C2 3.648043871 3.648043569 0.125794606
A 3|C2' 0.125794619 0.125794606 0.125794606
A 3|C3' 0.000000000 0.000000000 0.125794606
A 3|C4 0.000000000 0.000000000 0.125794606
A 3|C4' 9.434596062 9.434595438 0.125794606
A 3|C5 0.000000000 0.000000000 0.125794606
A 3|C5' 23.523593903 23.523591292 0.125794606
A 3|C6 0.251589239 0.251589212 0.125794606
A 3|C8 1.257946134 1.257946058 0.125794606
A 3|N1 11.277632713 11.277630403 0.113915459
A 3|N2 41.009571075 41.009565102 0.113915459
A 3|N3 8.543660164 8.543659396 0.113915459
A 3|N7 10.024561882 10.024560358 0.113915459
A 3|N9 0.000000000 0.000000000 0.113915459
A 3|O2' 29.688343048 29.688343792 0.111610315
A 3|O3' 6.473398209 6.473398270 0.111610315
A 3|O4' 4.129581451 4.129581655 0.111610315
A 3|O5' 0.000000000 0.000000000 0.111610315
A 3|O6 16.741546631 16.741547251 0.111610315
A 3|OP1 42.077087402 42.077088757 0.111610315
A 3|OP2 27.902580261 27.902578752 0.111610315
A 3|P 0.938289046 0.938289006 0.134041287
A 4|C1' 4.151222229 4.151221993 0.125794606
A 4|C2 25.536308289 25.536304985 0.125794606
A 4|C2' 0.000000000 0.000000000 0.125794606
A 4|C3' 0.000000000 0.000000000 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 7.296087742 7.296087139 0.125794606
A 4|C5 0.000000000 0.000000000 0.125794606
A 4|C5' 14.088996887 14.088995854 0.125794606
A 4|C6 0.125794619 0.125794606 0.125794606
A 4|C8 1.257946134 1.257946058 0.125794606
A 4|N1 11.277632713 11.277630403 0.113915459
A 4|N3 7.518421650 7.518420269 0.113915459
A 4|N6 22.327432632 22.327429889 0.113915459
A 4|N7 8.885407448 8.885405772 0.113915459
A 4|N9 0.000000000 0.000000000 0.113915459
A 4|O2' 30.246395111 30.246395367 0.111610315
A 4|O3' 2.567037106 2.567037245 0.111610315
A 4|O4' 2.901868105 2.901868190 0.111610315
A 4|O5' 0.223220631 0.223220630 0.111610315
A 4|OP1 41.742256165 41.742257812 0.111610315
A 4|OP2 33.594703674 33.594704817 0.111610315
A 4|P 0.804247737 0.804247719 0.134041287
A 5|C1' 5.786552429 5.786551869 0.125794606
A 5|C2 35.977260590 35.977257270 0.125794606
A 5|C2' 13.963201523 13.963201248 0.125794606
A 5|C3' 6.163936138 6.163935686 0.125794606
A 5|C4 3.019070625 3.019070540 0.125794606
A 5|C4' 6.667114735 6.667114109 0.125794606
A 5|C5 3.144865513 3.144865146 0.125794606
A 5|C5' 14.592175484 14.592174277 0.125794606
A 5|C6 4.277017117 4.277016598 0.125794606
A 5|C8 5.409168243 5.409168051 0.125794606
A 5|N1 19.251716614 19.251712506 0.113915459
A 5|N3 16.403827667 16.403826041 0.113915459
A 5|N6 37.933853149 37.933847719 0.113915459
A 5|N7 13.100279808 13.100277741 0.113915459
A 5|N9 0.000000000 0.000000000 0.113915459
A 5|O2' 39.063610077 39.063610252 0.111610315
A 5|O3' 42.188697815 42.188699072 0.111610315
A 5|O4' 7.031449795 7.031449845 0.111610315
A 5|O5' 6.696619034 6.696618900 0.111610315
A 5|OP1 46.876331329 46.876332303 0.111610315
A 5|OP2 29.465124130 29.465123162 0.111610315
A 5|P 1.072330356 1.072330292 0.134041287
R 0 B 13 C 267.906158447 267.906136027 2.031949403
R 1 B 14 G 254.341567993 254.341563617 2.742836843
R 2 B 15 C 204.559158325 204.559156008 2.389211320
R 3 B 16 G 246.608200073 246.608192961 2.742836843
R 4 B 17 A 214.544967651 214.544968748 2.631226528
R 5 B 18 A 358.084197998 358.084182628 2.631226528
T sasa 1546.044189453 1546.044199988 15.169287466
I B 127 1546.044311523 1546.044199988 15.169287466
T rg 7.985085588
T rg_mass 8.029707256
T mass 1823.647111000
T center 16.098968504 -2.910897656 -2.031212616
T com 15.962318382 -3.099011845 -1.919508862
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
N 0 gamma 170.262710571 170.262754405 1 1
N 0 delta 91.427230835 91.427238160 1 1
N 0 epsilon -113.609992981 -113.609987713 1 1
N 0 zeta -102.502388000 -102.502387338 1 1
N 0 nu0 14.832965851 14.832995526 1 1
N 0 nu1 -32.688644409 -32.688637221 1 1
N 0 nu2 37.840072632 37.840054052 1 1
N 0 nu3 -30.218503952 -30.218478607 1 1
N 0 nu4 10.091059685 10.091023388 1 1
N 0 chi -179.710510254 -179.710485131 1 1
N 1 alpha -44.838485718 -44.838470475 1 1
N 1 beta 154.957458496 154.957500033 1 1
N 1 gamma 52.477584839 52.477547686 1 1
N 1 delta 69.826049805 69.826061971 1 1
N 1 epsilon -128.596618652 -128.596623168 1 1
N 1 zeta -87.460357666 -87.460337992 1 1
N 1 nu0 2.112661600 2.112647145 1 1
N 1 nu1 -17.589895248 -17.589877469 1 1
N 1 nu2 26.303092957 26.303087999 1 1
N 1 nu3 -25.996030807 -25.996027761 1 1
N 1 nu4 14.862064362 14.862068435 1 1
N 1 chi -163.229827881 -163.229880458 1 1
N 2 alpha -8.733050346 -8.733082691 1 1
N 2 beta -178.163681030 -178.163672728 1 1
N 2 gamma -1.701728821 -1.701723366 1 1
N 2 delta 91.009162903 91.009191990 1 1
N 2 epsilon -154.164627075 -154.164642926 1 1
N 2 zeta -79.646072388 -79.646087406 1 1
N 2 nu0 25.373929977 25.373930132 1 1
N 2 nu1 -36.830593109 -36.830603574 1 1
N 2 nu2 34.041408539 34.041415807 1 1
N 2 nu3 -19.852918625 -19.852930046 1 1
N 2 nu4 -3.161893606 -3.161885745 1 1
N 2 chi -149.820022583 -149.820053780 1 1
N 3 alpha -106.390594482 -106.390601022 1 1
N 3 beta 171.361038208 171.361036043 1 1
N 3 gamma 74.899421692 74.899439334 1 1
N 3 delta 81.546798706 81.546770419 1 1
N 3 epsilon -155.573410034 -155.573416337 1 1
N 3 zeta -75.948463440 -75.948448322 1 1
N 3 nu0 2.141788244 2.141762479 1 1
N 3 nu1 -33.335666656 -33.335646005 1 1
N 3 nu2 49.344642639 49.344645525 1 1
N 3 nu3 -49.648853302 -49.648872324 1 1
N 3 nu4 30.528173447 30.528199400 1 1
N 3 chi -166.172454834 -166.172444601 1 1
N 4 alpha -53.852924347 -53.852941998 1 1
N 4 beta 171.016983032 171.016971857 1 1
N 4 gamma 53.844776154 53.844809125 1 1
N 4 delta 81.898704529 81.898678228 1 1
N 4 epsilon -135.422592163 -135.422581219 1 1
N 4 zeta -97.718750000 -97.718753844 1 1
N 4 nu0 -5.797677517 -5.797726004 1 1
N 4 nu1 -26.004497528 -26.004445516 1 1
N 4 nu2 44.356758118 44.356719982 1 1
N 4 nu3 -50.159637451 -50.159627267 1 1
N 4 nu4 35.477657318 35.477674860 1 1
N 4 chi -171.476364136 -171.476386765 1 1
N 5 alpha -12.190707207 -12.190700927 1 1
N 5 beta 153.735519409 153.735509981 1 1
N 5 gamma 15.921099663 15.921102062 1 1
N 5 delta 83.417434692 83.417451466 1 1
N 5 nu0 13.129000664 13.128976180 1 1
N 5 nu1 -32.187564850 -32.187540668 1 1
N 5 nu2 38.725444794 38.725432930 1 1
N 5 nu3 -32.075714111 -32.075723245 1 1
N 5 nu4 12.660979271 12.660994427 1 1
N 5 chi -145.603225708 -145.603213328 1 1
Q 0 356.456348679 37.912561512
Q 1 14.645701364 27.186440146
Q 2 336.518961583 37.114812407
Q 3 16.400911703 51.437668008
Q 4 25.607828559 49.188359478
Q 5 359.721239608 38.725903134
W 0 1 CG 19 3 5.426938052 9.831262697 3.473793797 3.414604187 4.970411777 7.008135796 5.426938253 9.831247545 3.473795976 3.414603637 4.970412659 7.008134773
W 1 2 GC 19 3 3.661715941 13.251184537 3.619576684 3.053225517 3.586381674 4.103945732 3.661715874 13.251244016 3.619576873 3.053225671 3.586382021 4.103945175
W 2 3 CG 19 3 5.095304813 11.716984823 3.450838125 3.816277981 4.528560162 5.660733700 5.095304780 11.716920453 3.450837874 3.816277899 4.528559815 5.660733610
#rings 10
P 1|6 2|6
P 2|6 3|5
P 3|6 4|5
P 4|5 5|5
P 4|6 5|5
P 4|6 5|6

== bare.cif refused
# mdtraj: 'VS'

== bare.pdb
#atoms 10
#residues 2
A 0|C 39.751098633 39.751095445 0.125794606
A 0|CA 39.247917175 39.247917021 0.125794606
A 0|CB 45.160266876 45.160263496 0.125794606
A 0|N 65.729232788 65.729219621 0.113915459
A 0|O 19.755025864 19.755025756 0.111610315
A 1|C 39.751098633 39.751095445 0.125794606
A 1|CA 39.247917175 39.247917021 0.125794606
A 1|CB 83.276031494 83.276029064 0.125794606
A 1|N 22.099601746 22.099598972 0.113915459
A 1|O 19.755025864 19.755025756 0.111610315
R 0 A 1 VAL 209.643524170 209.643521339 0.602909591
R 1 A 2 LYS 204.129669189 204.129666258 0.602909591
T sasa 413.773223877 413.773187597 1.205819182
I A 10 413.773254395 413.773187597 1.205819182
T rg 4.974937191
T rg_mass 4.974951932
T mass 132.076980000
T center 5.500000022 6.500000045 7.500000089
T com 5.499951108 6.499951128 7.499951188
#sg_bonds_recorded 0
D 0 omega -99.390945435 0 0
D 0 psi 90.000000000 0 0
D 1 phi 180.000000000 0 0
X 0 _
X 1 _
#rings 0

== bases.cif
#atoms 120
#residues 6
A 0|C1' 12.579462051 12.579460584 0.125794606
A 0|C2 4.780195236 4.780195022 0.125794606
A 0|C2' 1.635329962 1.635329876 0.125794606
A 0|C3' 0.754767656 0.754767635 0.125794606
A 0|C4 7.673471451 7.673470956 0.125794606
A 0|C4' 11.573104858 11.573103737 0.125794606
A 0|C5 31.322856903 31.322856854 0.125794606
A 0|C5' 35.851463318 35.851462664 0.125794606
A 0|C6 11.195720673 11.195719920 0.125794606
A 0|N1 0.455661923 0.455661834 0.113915459
A 0|N3 9.454984665 9.454983065 0.113915459
A 0|N4 50.806301117 50.806294543 0.113915459
A 0|O2 16.853158951 16.853157566 0.111610315
A 0|O3' 4.799243450 4.799243545 0.111610315
A 0|O4' 12.388745308 12.388744966 0.111610315
A 0|O5' 37.612678528 37.612676157 0.111610315
A 1|C1' 1.383740783 1.383740664 0.125794606
A 1|C2 22.139852524 22.139850627 0.125794606
A 1|C2' 6.792908669 6.792908715 0.125794606
A 1|C3' 6.038141251 6.038141080 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 12.076282501 12.076282160 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 25.033128738 25.033126562 0.125794606
A 1|C6 0.251589239 0.251589212 0.125794606
A 1|C8 2.012713909 2.012713693 0.125794606
A 1|N1 13.214195251 13.214193199 0.113915459
A 1|N3 6.493182659 6.493181141 0.113915459
A 1|N6 25.972730637 25.972724564 0.113915459
A 1|N7 9.568900108 9.568898524 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O3' 12.277134895 12.277134651 0.111610315
A 1|O4' 6.138567448 6.138567325 0.111610315
A 1|O5' 7.701111794 7.701111735 0.111610315
A 1|OP1 47.880825043 47.880825138 0.111610315
A 1|OP2 23.884607315 23.884607411 0.111610315
A 1|P 1.206371546 1.206371579 0.134041287
A 2|C1' 0.000000000 0.000000000 0.125794606
A 2|C2 0.000000000 0.000000000 0.125794606
A 2|C2' 4.025427818 4.025427387 0.125794606
A 2|C3' 5.031784534 5.031784233 0.125794606
A 2|C4 0.000000000 0.000000000 0.125794606
A 2|C4' 12.076282501 12.076282160 0.125794606
A 2|C5 0.000000000 0.000000000 0.125794606
A 2|C5' 15.346942902 15.346941912 0.125794606
A 2|C6 0.000000000 0.000000000 0.125794606
A 2|C8 2.515892267 2.515892117 0.125794606
A 2|N1 8.429745674 8.429743938 0.113915459
A 2|N2 35.655544281 35.655538547 0.113915459
A 2|N3 1.708732128 1.708731879 0.113915459
A 2|N7 7.062759399 7.062758434 0.113915459
A 2|N9 0.000000000 0.000000000 0.113915459
A 2|O3' 8.928825378 8.928825201 0.111610315
A 2|O4' 5.134074211 5.134074490 0.111610315
A 2|O5' 0.000000000 0.000000000 0.111610315
A 2|O6 25.781982422 25.781982767 0.111610315
A 2|OP1 42.523529053 42.523530017 0.111610315
A 2|OP2 34.375976562 34.375977022 0.111610315
A 2|P 0.804247737 0.804247719 0.134041287
A 3|C1' 0.251589239 0.251589212 0.125794606
A 3|C2 0.000000000 0.000000000 0.125794606
A 3|C2' 9.937774658 9.937773861 0.125794606
A 3|C3' 4.025427818 4.025427387 0.125794606
A 3|C4 0.000000000 0.000000000 0.125794606
A 3|C4' 12.831049919 12.831049795 0.125794606
A 3|C5 0.125794619 0.125794606 0.125794606
A 3|C5' 17.485450745 17.485450211 0.125794606
A 3|C6 3.019070625 3.019070540 0.125794606
A 3|C7 39.122123718 39.122122415 0.125794606
A 3|N1 0.000000000 0.000000000 0.113915459
A 3|N3 2.961802483 2.961801924 0.113915459
A 3|O2 9.710097313 9.710097406 0.111610315
A 3|O3' 4.017971516 4.017971340 0.111610315
A 3|O4 22.433671951 22.433673316 0.111610315
A 3|O4' 3.459919691 3.459919765 0.111610315
A 3|O5' 0.892882526 0.892882520 0.111610315
A 3|OP1 44.978954315 44.978956948 0.111610315
A 3|OP2 36.943016052 36.943014267 0.111610315
A 3|P 2.546784401 2.546784445 0.134041287
A 4|C1' 1.509535313 1.509535270 0.125794606
A 4|C2 21.259290695 21.259288387 0.125794606
A 4|C2' 5.283373833 5.283373445 0.125794606
A 4|C3' 3.396454334 3.396454358 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 10.818336487 10.818336102 0.125794606
A 4|C5 0.000000000 0.000000000 0.125794606
A 4|C5' 30.316501617 30.316500007 0.125794606
A 4|C6 0.000000000 0.000000000 0.125794606
A 4|C8 1.886919141 1.886919088 0.125794606
A 4|N1 13.783772469 13.783770493 0.113915459
A 4|N3 7.290590763 7.290589351 0.113915459
A 4|N6 24.833574295 24.833569978 0.113915459
A 4|N7 8.657576561 8.657574855 0.113915459
A 4|N9 0.000000000 0.000000000 0.113915459
A 4|O3' 8.259162903 8.259163310 0.111610315
A 4|O4' 1.116103172 1.116103150 0.111610315
A 4|O5' 16.295104980 16.295105991 0.111610315
A 4|OP1 45.090568542 45.090567263 0.111610315
A 4|OP2 15.960274696 15.960275046 0.111610315
A 4|P 1.742536783 1.742536725 0.134041287
A 5|C1' 6.918703556 6.918703321 0.125794606
A 5|C2 5.409168243 5.409168051 0.125794606
A 5|C2' 21.259290695 21.259288387 0.125794606
A 5|C3' 8.931417465 8.931417014 0.125794606
A 5|C4 4.402811527 4.402811204 0.125794606
A 5|C4' 13.082639694 13.082639007 0.125794606
A 5|C5 2.515892267 2.515892117 0.125794606
A 5|C5' 18.869192123 18.869190876 0.125794606
A 5|C6 8.302444458 8.302443985 0.125794606
A 5|C7 44.531291962 44.531290466 0.125794606
A 5|N1 0.569577396 0.569577293 0.113915459
A 5|N3 10.366308212 10.366306734 0.113915459
A 5|O2 33.259876251 33.259873872 0.111610315
A 5|O3' 50.224643707 50.224641753 0.111610315
A 5|O4 28.125799179 28.125799382 0.111610315
A 5|O4' 6.808229446 6.808229215 0.111610315
A 5|O5' 0.000000000 0.000000000 0.111610315
A 5|OP1 44.309295654 44.309295058 0.111610315
A 5|OP2 37.835895538 37.835896787 0.111610315
A 5|P 2.278702021 2.278701871 0.134041287
R 0 P 1 DC 249.737167358 249.737128923 1.920339088
R 1 P 2 DA 230.065948486 230.065967983 2.519616213
R 2 P 3 DG 209.401733398 209.401737824 2.631226528
R 3 P 4 DT 214.743377686 214.743379959 2.401090467
R 4 P 5 DA 217.499664307 217.499662818 2.519616213
R 5 P 6 DT 348.001159668 348.001166394 2.401090467
T sasa 1469.449218750 1469.449043900 14.392978977
T rg 7.640037054
T rg_mass 7.733800400
T mass 1715.633291000
T center -0.864725014 -37.243008355 24.368524949
T com -0.690981193 -37.255693166 24.407332443
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
N 0 gamma 53.034294128 53.034483023 1 1
N 0 delta 91.051040649 91.050969323 1 1
N 0 epsilon -160.743072510 -160.743135261 1 1
N 0 zeta -116.753173828 -116.753193551 1 1
N 0 nu0 -5.882750988 -5.882751646 1 1
N 0 nu1 -13.927110672 -13.927049842 1 1
N 0 nu2 27.583530426 27.583414707 1 1
N 0 nu3 -31.599355698 -31.599284123 1 1
N 0 nu4 23.252244949 23.252209364 1 1
N 0 chi -170.528671265 -170.528762770 1 1
N 1 alpha -6.254605770 -6.254623501 1 1
N 1 beta 131.200698853 131.200696846 1 1
N 1 gamma 50.853343964 50.853398888 1 1
N 1 delta 139.828414917 139.828466230 1 1
N 1 epsilon 165.683242798 165.683240102 1 1
N 1 zeta -77.681594849 -77.681615135 1 1
N 1 nu0 -32.982509613 -32.982513828 1 1
N 1 nu1 46.334049225 46.334032166 1 1
N 1 nu2 -41.966526031 -41.966453022 1 1
N 1 nu3 23.550521851 23.550460311 1 1
N 1 nu4 5.484940052 5.484954352 1 1
N 1 chi -120.286674500 -120.286657409 1 1
N 2 alpha -81.323776245 -81.323797102 1 1
N 2 beta -127.895462036 -127.895463414 1 1
N 2 gamma 31.633256912 31.633231122 1 1
N 2 delta 153.726348877 153.726412432 1 1
N 2 epsilon 160.113418579 160.113371166 1 1
N 2 zeta -96.145423889 -96.145378772 1 1
N 2 nu0 1.202409506 1.202404542 1 1
N 2 nu1 23.658439636 23.658410711 1 1
N 2 nu2 -37.826572418 -37.826537650 1 1
N 2 nu3 39.984642029 39.984604902 1 1
N 2 nu4 -25.865154266 -25.865144230 1 1
N 2 chi -78.033279419 -78.033303495 1 1
N 3 alpha -59.150276184 -59.150334428 1 1
N 3 beta -174.420776367 -174.420773395 1 1
N 3 gamma 46.838588715 46.838621082 1 1
N 3 delta 151.020370483 151.020343692 1 1
N 3 epsilon -165.212677002 -165.212688381 1 1
N 3 zeta 174.209075928 174.209108874 1 1
N 3 nu0 -27.432060242 -27.432097765 1 1
N 3 nu1 45.881519318 45.881510154 1 1
N 3 nu2 -44.735538483 -44.735493125 1 1
N 3 nu3 30.765884399 30.765843592 1 1
N 3 nu4 -2.167125940 -2.167070222 1 1
N 3 chi -99.623924255 -99.623993376 1 1
N 4 alpha 28.610633850 28.610711939 1 1
N 4 beta 80.811943054 80.811931706 1 1
N 4 gamma 55.740093231 55.740048192 1 1
N 4 delta 126.610771179 126.610816914 1 1
N 4 epsilon -167.473648071 -167.473595794 1 1
N 4 zeta -106.719810486 -106.719820817 1 1
N 4 nu0 -45.515678406 -45.515638373 1 1
N 4 nu1 50.597404480 50.597349483 1 1
N 4 nu2 -36.314556122 -36.314545996 1 1
N 4 nu3 11.699569702 11.699579604 1 1
N 4 nu4 20.355642319 20.355622857 1 1
N 4 chi -118.966148376 -118.966203901 1 1
N 5 alpha -63.349460602 -63.349551915 1 1
N 5 beta -169.271362305 -169.271355484 1 1
N 5 gamma 31.668098450 31.668150526 1 1
N 5 delta 134.638916016 134.638919422 1 1
N 5 nu0 -22.724893570 -22.724941434 1 1
N 5 nu1 34.191192627 34.191204042 1 1
N 5 nu2 -30.602766037 -30.602743076 1 1
N 5 nu3 18.370105743 18.370054848 1 1
N 5 nu4 2.548619747 2.548683098 1 1
N 5 chi -78.515159607 -78.515198075 1 1
Q 0 28.870806239 31.498452309
Q 1 154.628441219 46.446366211
Q 2 200.442453738 40.368863992
Q 3 163.654166240 46.619892847
Q 4 136.850410190 49.775244269
Q 5 156.427636093 33.388876545
W 0 2 CG 19 3 8.479006548 17.226499948 6.566420333 7.349298000 7.244966030 8.205932617 8.479006148 17.226538165 6.566411666 7.349299082 7.244964734 8.205933158
W 1 3 AT 20 2 6.731448637 5.957524286 6.672301095 7.030858994 6.553867340 6.731448963 5.957589330 6.672302556 7.030858980 6.553867637
W 2 3 GT 28 2 3.450508890 6.149411299 3.318738722 4.217264175 3.853473186 3.450509483 6.149514812 3.318739620 4.217262975 3.853473887
W 3 4 TA 20 2 4.350596906 8.721395284 3.619400959 3.500103474 3.813506365 4.350597437 8.721384201 3.619400303 3.500103713 3.813507703
W 4 5 AT 20 2 3.640895393 14.763411494 3.599596586 3.381974936 3.367539883 3.640894430 14.763455331 3.599595685 3.381974867 3.367539309
#rings 9
P 1|5 2|5
P 1|6 2|5
P 1|6 2|6
P 2|5 3|6
P 2|6 3|6
P 3|6 4|5
P 4|5 5|6
P 4|6 5|6

== bases.pdb
#atoms 120
#residues 6
A 0|C1' 12.579462051 12.579460584 0.125794606
A 0|C2 4.780195236 4.780195022 0.125794606
A 0|C2' 1.635329962 1.635329876 0.125794606
A 0|C3' 0.754767656 0.754767635 0.125794606
A 0|C4 7.673471451 7.673470956 0.125794606
A 0|C4' 11.573104858 11.573103737 0.125794606
A 0|C5 31.322856903 31.322856854 0.125794606
A 0|C5' 35.851463318 35.851462664 0.125794606
A 0|C6 11.195720673 11.195719920 0.125794606
A 0|N1 0.455661923 0.455661834 0.113915459
A 0|N3 9.454984665 9.454983065 0.113915459
A 0|N4 50.806301117 50.806294543 0.113915459
A 0|O2 16.853158951 16.853157566 0.111610315
A 0|O3' 4.799243450 4.799243545 0.111610315
A 0|O4' 12.388745308 12.388744966 0.111610315
A 0|O5' 37.612678528 37.612676157 0.111610315
A 1|C1' 1.383740783 1.383740664 0.125794606
A 1|C2 22.139852524 22.139850627 0.125794606
A 1|C2' 6.792908669 6.792908715 0.125794606
A 1|C3' 6.038141251 6.038141080 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 12.076282501 12.076282160 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 25.033128738 25.033126562 0.125794606
A 1|C6 0.251589239 0.251589212 0.125794606
A 1|C8 2.012713909 2.012713693 0.125794606
A 1|N1 13.214195251 13.214193199 0.113915459
A 1|N3 6.493182659 6.493181141 0.113915459
A 1|N6 25.972730637 25.972724564 0.113915459
A 1|N7 9.568900108 9.568898524 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O3' 12.277134895 12.277134651 0.111610315
A 1|O4' 6.138567448 6.138567325 0.111610315
A 1|O5' 7.701111794 7.701111735 0.111610315
A 1|OP1 47.880825043 47.880825138 0.111610315
A 1|OP2 23.884607315 23.884607411 0.111610315
A 1|P 1.206371546 1.206371579 0.134041287
A 2|C1' 0.000000000 0.000000000 0.125794606
A 2|C2 0.000000000 0.000000000 0.125794606
A 2|C2' 4.025427818 4.025427387 0.125794606
A 2|C3' 5.031784534 5.031784233 0.125794606
A 2|C4 0.000000000 0.000000000 0.125794606
A 2|C4' 12.076282501 12.076282160 0.125794606
A 2|C5 0.000000000 0.000000000 0.125794606
A 2|C5' 15.346942902 15.346941912 0.125794606
A 2|C6 0.000000000 0.000000000 0.125794606
A 2|C8 2.515892267 2.515892117 0.125794606
A 2|N1 8.429745674 8.429743938 0.113915459
A 2|N2 35.655544281 35.655538547 0.113915459
A 2|N3 1.708732128 1.708731879 0.113915459
A 2|N7 7.062759399 7.062758434 0.113915459
A 2|N9 0.000000000 0.000000000 0.113915459
A 2|O3' 8.928825378 8.928825201 0.111610315
A 2|O4' 5.134074211 5.134074490 0.111610315
A 2|O5' 0.000000000 0.000000000 0.111610315
A 2|O6 25.781982422 25.781982767 0.111610315
A 2|OP1 42.523529053 42.523530017 0.111610315
A 2|OP2 34.375976562 34.375977022 0.111610315
A 2|P 0.804247737 0.804247719 0.134041287
A 3|C1' 0.251589239 0.251589212 0.125794606
A 3|C2 0.000000000 0.000000000 0.125794606
A 3|C2' 9.937774658 9.937773861 0.125794606
A 3|C3' 4.025427818 4.025427387 0.125794606
A 3|C4 0.000000000 0.000000000 0.125794606
A 3|C4' 12.831049919 12.831049795 0.125794606
A 3|C5 0.125794619 0.125794606 0.125794606
A 3|C5' 17.485450745 17.485450211 0.125794606
A 3|C6 3.019070625 3.019070540 0.125794606
A 3|C7 39.122123718 39.122122415 0.125794606
A 3|N1 0.000000000 0.000000000 0.113915459
A 3|N3 2.961802483 2.961801924 0.113915459
A 3|O2 9.710097313 9.710097406 0.111610315
A 3|O3' 4.017971516 4.017971340 0.111610315
A 3|O4 22.433671951 22.433673316 0.111610315
A 3|O4' 3.459919691 3.459919765 0.111610315
A 3|O5' 0.892882526 0.892882520 0.111610315
A 3|OP1 44.978954315 44.978956948 0.111610315
A 3|OP2 36.943016052 36.943014267 0.111610315
A 3|P 2.546784401 2.546784445 0.134041287
A 4|C1' 1.509535313 1.509535270 0.125794606
A 4|C2 21.259290695 21.259288387 0.125794606
A 4|C2' 5.283373833 5.283373445 0.125794606
A 4|C3' 3.396454334 3.396454358 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 10.818336487 10.818336102 0.125794606
A 4|C5 0.000000000 0.000000000 0.125794606
A 4|C5' 30.316501617 30.316500007 0.125794606
A 4|C6 0.000000000 0.000000000 0.125794606
A 4|C8 1.886919141 1.886919088 0.125794606
A 4|N1 13.783772469 13.783770493 0.113915459
A 4|N3 7.290590763 7.290589351 0.113915459
A 4|N6 24.833574295 24.833569978 0.113915459
A 4|N7 8.657576561 8.657574855 0.113915459
A 4|N9 0.000000000 0.000000000 0.113915459
A 4|O3' 8.259162903 8.259163310 0.111610315
A 4|O4' 1.116103172 1.116103150 0.111610315
A 4|O5' 16.295104980 16.295105991 0.111610315
A 4|OP1 45.090568542 45.090567263 0.111610315
A 4|OP2 15.960274696 15.960275046 0.111610315
A 4|P 1.742536783 1.742536725 0.134041287
A 5|C1' 6.918703556 6.918703321 0.125794606
A 5|C2 5.409168243 5.409168051 0.125794606
A 5|C2' 21.259290695 21.259288387 0.125794606
A 5|C3' 8.931417465 8.931417014 0.125794606
A 5|C4 4.402811527 4.402811204 0.125794606
A 5|C4' 13.082639694 13.082639007 0.125794606
A 5|C5 2.515892267 2.515892117 0.125794606
A 5|C5' 18.869192123 18.869190876 0.125794606
A 5|C6 8.302444458 8.302443985 0.125794606
A 5|C7 44.531291962 44.531290466 0.125794606
A 5|N1 0.569577396 0.569577293 0.113915459
A 5|N3 10.366308212 10.366306734 0.113915459
A 5|O2 33.259876251 33.259873872 0.111610315
A 5|O3' 50.224643707 50.224641753 0.111610315
A 5|O4 28.125799179 28.125799382 0.111610315
A 5|O4' 6.808229446 6.808229215 0.111610315
A 5|O5' 0.000000000 0.000000000 0.111610315
A 5|OP1 44.309295654 44.309295058 0.111610315
A 5|OP2 37.835895538 37.835896787 0.111610315
A 5|P 2.278702021 2.278701871 0.134041287
R 0 P 1 DC 249.737167358 249.737128923 1.920339088
R 1 P 2 DA 230.065948486 230.065967983 2.519616213
R 2 P 3 DG 209.401733398 209.401737824 2.631226528
R 3 P 4 DT 214.743377686 214.743379959 2.401090467
R 4 P 5 DA 217.499664307 217.499662818 2.519616213
R 5 P 6 DT 348.001159668 348.001166394 2.401090467
T sasa 1469.449218750 1469.449043900 14.392978977
I P 120 1469.449096680 1469.449043900 14.392978977
T rg 7.640037054
T rg_mass 7.733800400
T mass 1715.633291000
T center -0.864725014 -37.243008355 24.368524949
T com -0.690981193 -37.255693166 24.407332443
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
N 0 gamma 53.034294128 53.034483023 1 1
N 0 delta 91.051040649 91.050969323 1 1
N 0 epsilon -160.743072510 -160.743135261 1 1
N 0 zeta -116.753173828 -116.753193551 1 1
N 0 nu0 -5.882750988 -5.882751646 1 1
N 0 nu1 -13.927110672 -13.927049842 1 1
N 0 nu2 27.583530426 27.583414707 1 1
N 0 nu3 -31.599355698 -31.599284123 1 1
N 0 nu4 23.252244949 23.252209364 1 1
N 0 chi -170.528671265 -170.528762770 1 1
N 1 alpha -6.254605770 -6.254623501 1 1
N 1 beta 131.200698853 131.200696846 1 1
N 1 gamma 50.853343964 50.853398888 1 1
N 1 delta 139.828414917 139.828466230 1 1
N 1 epsilon 165.683242798 165.683240102 1 1
N 1 zeta -77.681594849 -77.681615135 1 1
N 1 nu0 -32.982509613 -32.982513828 1 1
N 1 nu1 46.334049225 46.334032166 1 1
N 1 nu2 -41.966526031 -41.966453022 1 1
N 1 nu3 23.550521851 23.550460311 1 1
N 1 nu4 5.484940052 5.484954352 1 1
N 1 chi -120.286674500 -120.286657409 1 1
N 2 alpha -81.323776245 -81.323797102 1 1
N 2 beta -127.895462036 -127.895463414 1 1
N 2 gamma 31.633256912 31.633231122 1 1
N 2 delta 153.726348877 153.726412432 1 1
N 2 epsilon 160.113418579 160.113371166 1 1
N 2 zeta -96.145423889 -96.145378772 1 1
N 2 nu0 1.202409506 1.202404542 1 1
N 2 nu1 23.658439636 23.658410711 1 1
N 2 nu2 -37.826572418 -37.826537650 1 1
N 2 nu3 39.984642029 39.984604902 1 1
N 2 nu4 -25.865154266 -25.865144230 1 1
N 2 chi -78.033279419 -78.033303495 1 1
N 3 alpha -59.150276184 -59.150334428 1 1
N 3 beta -174.420776367 -174.420773395 1 1
N 3 gamma 46.838588715 46.838621082 1 1
N 3 delta 151.020370483 151.020343692 1 1
N 3 epsilon -165.212677002 -165.212688381 1 1
N 3 zeta 174.209075928 174.209108874 1 1
N 3 nu0 -27.432060242 -27.432097765 1 1
N 3 nu1 45.881519318 45.881510154 1 1
N 3 nu2 -44.735538483 -44.735493125 1 1
N 3 nu3 30.765884399 30.765843592 1 1
N 3 nu4 -2.167125940 -2.167070222 1 1
N 3 chi -99.623924255 -99.623993376 1 1
N 4 alpha 28.610633850 28.610711939 1 1
N 4 beta 80.811943054 80.811931706 1 1
N 4 gamma 55.740093231 55.740048192 1 1
N 4 delta 126.610771179 126.610816914 1 1
N 4 epsilon -167.473648071 -167.473595794 1 1
N 4 zeta -106.719810486 -106.719820817 1 1
N 4 nu0 -45.515678406 -45.515638373 1 1
N 4 nu1 50.597404480 50.597349483 1 1
N 4 nu2 -36.314556122 -36.314545996 1 1
N 4 nu3 11.699569702 11.699579604 1 1
N 4 nu4 20.355642319 20.355622857 1 1
N 4 chi -118.966148376 -118.966203901 1 1
N 5 alpha -63.349460602 -63.349551915 1 1
N 5 beta -169.271362305 -169.271355484 1 1
N 5 gamma 31.668098450 31.668150526 1 1
N 5 delta 134.638916016 134.638919422 1 1
N 5 nu0 -22.724893570 -22.724941434 1 1
N 5 nu1 34.191192627 34.191204042 1 1
N 5 nu2 -30.602766037 -30.602743076 1 1
N 5 nu3 18.370105743 18.370054848 1 1
N 5 nu4 2.548619747 2.548683098 1 1
N 5 chi -78.515159607 -78.515198075 1 1
Q 0 28.870806239 31.498452309
Q 1 154.628441219 46.446366211
Q 2 200.442453738 40.368863992
Q 3 163.654166240 46.619892847
Q 4 136.850410190 49.775244269
Q 5 156.427636093 33.388876545
W 0 2 CG 19 3 8.479006548 17.226499948 6.566420333 7.349298000 7.244966030 8.205932617 8.479006148 17.226538165 6.566411666 7.349299082 7.244964734 8.205933158
W 1 3 AT 20 2 6.731448637 5.957524286 6.672301095 7.030858994 6.553867340 6.731448963 5.957589330 6.672302556 7.030858980 6.553867637
W 2 3 GT 28 2 3.450508890 6.149411299 3.318738722 4.217264175 3.853473186 3.450509483 6.149514812 3.318739620 4.217262975 3.853473887
W 3 4 TA 20 2 4.350596906 8.721395284 3.619400959 3.500103474 3.813506365 4.350597437 8.721384201 3.619400303 3.500103713 3.813507703
W 4 5 AT 20 2 3.640895393 14.763411494 3.599596586 3.381974936 3.367539883 3.640894430 14.763455331 3.599595685 3.381974867 3.367539309
#rings 9
P 1|5 2|5
P 1|6 2|5
P 1|6 2|6
P 2|5 3|6
P 2|6 3|6
P 3|6 4|5
P 4|5 5|6
P 4|6 5|6

== duplex.cif
#atoms 164
#residues 8
A 0|C1' 6.918703556 6.918703321 0.125794606
A 0|C2 4.654400826 4.654400416 0.125794606
A 0|C2' 1.132151484 1.132151453 0.125794606
A 0|C3' 1.509535313 1.509535270 0.125794606
A 0|C4 4.025427818 4.025427387 0.125794606
A 0|C4' 11.195720673 11.195719920 0.125794606
A 0|C5 27.045843124 27.045840255 0.125794606
A 0|C5' 26.165279388 26.165278014 0.125794606
A 0|C6 7.421882629 7.421881744 0.125794606
A 0|N1 0.113915481 0.113915459 0.113915459
A 0|N3 2.050478458 2.050478255 0.113915459
A 0|N4 21.871772766 21.871768054 0.113915459
A 0|O2 12.723575592 12.723575911 0.111610315
A 0|O3' 7.812722206 7.812722050 0.111610315
A 0|O4' 11.830693245 11.830693391 0.111610315
A 0|O5' 2.567037106 2.567037245 0.111610315
A 0|OP1 46.764720917 46.764721988 0.111610315
A 0|OP2 47.880825043 47.880825138 0.111610315
A 0|P 21.848730087 21.848729708 0.134041287
A 1|C1' 0.251589239 0.251589212 0.125794606
A 1|C2 0.000000000 0.000000000 0.125794606
A 1|C2' 8.679827690 8.679827803 0.125794606
A 1|C3' 5.409168243 5.409168051 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 12.831049919 12.831049795 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 22.014057159 22.014056022 0.125794606
A 1|C6 0.000000000 0.000000000 0.125794606
A 1|C8 8.302444458 8.302443985 0.125794606
A 1|N1 0.000000000 0.000000000 0.113915459
A 1|N2 15.378589630 15.378586913 0.113915459
A 1|N3 3.759210825 3.759210134 0.113915459
A 1|N7 9.910646439 9.910644900 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O3' 2.008985758 2.008985670 0.111610315
A 1|O4' 8.370773315 8.370773625 0.111610315
A 1|O5' 0.669661880 0.669661890 0.111610315
A 1|O6 3.683140516 3.683140395 0.111610315
A 1|OP1 44.644126892 44.644126003 0.111610315
A 1|OP2 35.715301514 35.715300802 0.111610315
A 1|P 2.144660711 2.144660585 0.134041287
A 2|C1' 2.767481565 2.767481328 0.125794606
A 2|C2 1.383740783 1.383740664 0.125794606
A 2|C2' 6.163936138 6.163935686 0.125794606
A 2|C3' 3.396454334 3.396454358 0.125794606
A 2|C4 0.000000000 0.000000000 0.125794606
A 2|C4' 11.447309494 11.447309131 0.125794606
A 2|C5 0.000000000 0.000000000 0.125794606
A 2|C5' 26.416868210 26.416867226 0.125794606
A 2|C6 0.000000000 0.000000000 0.125794606
A 2|C8 6.038141251 6.038141080 0.125794606
A 2|N1 0.000000000 0.000000000 0.113915459
A 2|N3 2.733971596 2.733971007 0.113915459
A 2|N6 8.543660164 8.543659396 0.113915459
A 2|N7 9.227153778 9.227152148 0.113915459
A 2|N9 0.000000000 0.000000000 0.113915459
A 2|O3' 9.933318138 9.933318036 0.111610315
A 2|O4' 2.232206345 2.232206300 0.111610315
A 2|O5' 6.585008621 6.585008585 0.111610315
A 2|OP1 45.090568542 45.090567263 0.111610315
A 2|OP2 34.152755737 34.152756392 0.111610315
A 2|P 0.938289046 0.938289006 0.134041287
A 3|C1' 6.792908669 6.792908715 0.125794606
A 3|C2 9.686185837 9.686184649 0.125794606
A 3|C2' 26.794252396 26.794251043 0.125794606
A 3|C3' 10.566747665 10.566746890 0.125794606
A 3|C4 4.025427818 4.025427387 0.125794606
A 3|C4' 12.327872276 12.327871372 0.125794606
A 3|C5 3.648043871 3.648043569 0.125794606
A 3|C5' 22.517234802 22.517234445 0.125794606
A 3|C6 4.654400826 4.654400416 0.125794606
A 3|C8 12.705256462 12.705255190 0.125794606
A 3|N1 2.278309584 2.278309172 0.113915459
A 3|N3 13.555942535 13.555939575 0.113915459
A 3|N6 24.036165237 24.036161768 0.113915459
A 3|N7 15.378589630 15.378586913 0.113915459
A 3|N9 0.227830961 0.227830917 0.113915459
A 3|O3' 49.220146179 49.220148918 0.111610315
A 3|O4' 2.343816757 2.343816615 0.111610315
A 3|O5' 1.227713466 1.227713465 0.111610315
A 3|OP1 43.193191528 43.193191908 0.111610315
A 3|OP2 39.733272552 39.733272142 0.111610315
A 3|P 1.876578093 1.876578012 0.134041287
A 4|C1' 3.899633169 3.899632781 0.125794606
A 4|C2 4.780195236 4.780195022 0.125794606
A 4|C2' 2.893276215 2.893275934 0.125794606
A 4|C3' 2.515892267 2.515892117 0.125794606
A 4|C4 4.780195236 4.780195022 0.125794606
A 4|C4' 10.944130898 10.944130708 0.125794606
A 4|C5 2.767481565 2.767481328 0.125794606
A 4|C5' 27.171634674 27.171634861 0.125794606
A 4|C6 5.786552429 5.786551869 0.125794606
A 4|C7 53.462707520 53.462707481 0.125794606
A 4|N1 0.227830961 0.227830917 0.113915459
A 4|N3 2.847887039 2.847886465 0.113915459
A 4|O2 14.732562065 14.732561581 0.111610315
A 4|O3' 9.152046204 9.152045831 0.111610315
A 4|O4 16.406717300 16.406716306 0.111610315
A 4|O4' 11.719082832 11.719083076 0.111610315
A 4|O5' 2.790257931 2.790257875 0.111610315
A 4|OP1 46.764720917 46.764721988 0.111610315
A 4|OP2 48.104045868 48.104045768 0.111610315
A 4|P 21.848730087 21.848729708 0.134041287
A 5|C1' 1.761124611 1.761124482 0.125794606
A 5|C2 0.000000000 0.000000000 0.125794606
A 5|C2' 7.170292854 7.170292533 0.125794606
A 5|C3' 4.025427818 4.025427387 0.125794606
A 5|C4 0.000000000 0.000000000 0.125794606
A 5|C4' 11.321515083 11.321514525 0.125794606
A 5|C5 0.000000000 0.000000000 0.125794606
A 5|C5' 20.252933502 20.252931540 0.125794606
A 5|C6 2.641686916 2.641686723 0.125794606
A 5|C7 33.461368561 33.461365153 0.125794606
A 5|N1 0.000000000 0.000000000 0.113915459
A 5|N3 0.000000000 0.000000000 0.113915459
A 5|O2 5.022464275 5.022464175 0.111610315
A 5|O3' 8.593994141 8.593994256 0.111610315
A 5|O4 6.138567448 6.138567325 0.111610315
A 5|O4' 1.562544346 1.562544410 0.111610315
A 5|O5' 1.785765052 1.785765040 0.111610315
A 5|OP1 44.086074829 44.086074428 0.111610315
A 5|OP2 40.514545441 40.514544347 0.111610315
A 5|P 1.876578093 1.876578012 0.134041287
A 6|C1' 3.396454334 3.396454358 0.125794606
A 6|C2 0.000000000 0.000000000 0.125794606
A 6|C2' 2.767481565 2.767481328 0.125794606
A 6|C3' 0.628973067 0.628973029 0.125794606
A 6|C4 0.000000000 0.000000000 0.125794606
A 6|C4' 12.076282501 12.076282160 0.125794606
A 6|C5 12.327872276 12.327871372 0.125794606
A 6|C5' 19.875549316 19.875547722 0.125794606
A 6|C6 4.277017117 4.277016598 0.125794606
A 6|N1 0.000000000 0.000000000 0.113915459
A 6|N3 0.000000000 0.000000000 0.113915459
A 6|N4 6.948844433 6.948842976 0.113915459
A 6|O2 7.031449795 7.031449845 0.111610315
A 6|O3' 10.379758835 10.379759296 0.111610315
A 6|O4' 1.674154758 1.674154725 0.111610315
A 6|O5' 0.781272173 0.781272205 0.111610315
A 6|OP1 44.532516479 44.532515688 0.111610315
A 6|OP2 39.956493378 39.956492772 0.111610315
A 6|P 1.608495474 1.608495439 0.134041287
A 7|C1' 4.905989647 4.905989628 0.125794606
A 7|C2 4.780195236 4.780195022 0.125794606
A 7|C2' 20.756111145 20.756109963 0.125794606
A 7|C3' 14.088996887 14.088995854 0.125794606
A 7|C4 3.522249222 3.522248963 0.125794606
A 7|C4' 12.831049919 12.831049795 0.125794606
A 7|C5 3.019070625 3.019070540 0.125794606
A 7|C5' 23.020414352 23.020412868 0.125794606
A 7|C6 4.277017117 4.277016598 0.125794606
A 7|C8 16.101711273 16.101709547 0.125794606
A 7|N1 2.392225027 2.392224631 0.113915459
A 7|N2 21.530025482 21.530021678 0.113915459
A 7|N3 10.821970940 10.821968569 0.113915459
A 7|N7 15.606419563 15.606417830 0.113915459
A 7|N9 0.683492899 0.683492752 0.113915459
A 7|O3' 45.425395966 45.425398208 0.111610315
A 7|O4' 6.696619034 6.696618900 0.111610315
A 7|O5' 1.004492879 1.004492835 0.111610315
A 7|O6 17.076377869 17.076378196 0.111610315
A 7|OP1 44.867343903 44.867346633 0.111610315
A 7|OP2 38.617168427 38.617168992 0.111610315
A 7|P 2.144660711 2.144660585 0.134041287
R 0 A 3 DC 265.533416748 265.533404978 2.277601005
R 1 A 4 DG 183.773223877 183.773225785 2.631226528
R 2 A 5 DA 177.050888062 177.050857606 2.519616213
R 3 A 6 DA 306.789886475 306.789873083 2.519616213
R 4 B 19 DT 293.595611572 293.595576637 2.401090467
R 5 B 20 DT 190.214874268 190.214874335 2.401090467
R 6 B 21 DC 168.262619019 168.262609514 2.277601005
R 7 B 22 DG 314.168975830 314.168988588 2.631226528
T sasa 1899.389648438 1899.389410526 19.659068427
T rg 7.525728169
T rg_mass 7.806847026
T mass 2372.805177600
T center 14.651384150 21.288134136 15.476189078
T com 14.679101202 21.331462337 15.441205227
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
X 6 NA
X 7 NA
N 0 beta 171.801925659 171.801941640 1 1
N 0 gamma 58.827056885 58.827031927 1 1
N 0 delta 98.335853577 98.335905674 1 1
N 0 epsilon -176.687866211 -176.687834900 1 1
N 0 zeta -87.624198914 -87.624233478 1 1
N 0 nu0 -37.562335968 -37.562368030 1 1
N 0 nu1 23.302822113 23.302793918 1 1
N 0 nu2 -1.886391640 -1.886340416 1 1
N 0 nu3 -20.262563705 -20.262600549 1 1
N 0 nu4 36.633777618 36.633787618 1 1
N 0 chi -135.143798828 -135.143819218 1 1
N 1 alpha -62.852420807 -62.852483830 1 1
N 1 beta -179.905822754 -179.905846535 1 1
N 1 gamma 57.226253510 57.226361578 1 1
N 1 delta 155.655227661 155.655192043 1 1
N 1 epsilon -155.341384888 -155.341443511 1 1
N 1 zeta -152.521209717 -152.521215153 1 1
N 1 nu0 -26.742551804 -26.742601553 1 1
N 1 nu1 46.297374725 46.297415553 1 1
N 1 nu2 -47.098663330 -47.098660647 1 1
N 1 nu3 33.421581268 33.421586093 1 1
N 1 nu4 -4.406724453 -4.406689358 1 1
N 1 chi -93.402862549 -93.402877995 1 1
N 2 alpha -43.016460419 -43.016424386 1 1
N 2 beta 142.812301636 142.812340894 1 1
N 2 gamma 52.434730530 52.434706781 1 1
N 2 delta 119.601226807 119.601222260 1 1
N 2 epsilon 179.940567017 179.940571837 1 1
N 2 zeta -92.202850342 -92.202838529 1 1
N 2 nu0 -44.688339233 -44.688335065 1 1
N 2 nu1 44.254470825 44.254496559 1 1
N 2 nu2 -28.864442825 -28.864498133 1 1
N 2 nu3 3.374437809 3.374469959 1 1
N 2 nu4 25.831470490 25.831460987 1 1
N 2 chi -126.253768921 -126.253789920 1 1
N 3 alpha -73.259376526 -73.259410008 1 1
N 3 beta 179.714004517 179.714036123 1 1
N 3 gamma 66.033973694 66.034016356 1 1
N 3 delta 121.104492188 121.104466641 1 1
N 3 nu0 -48.124332428 -48.124312122 1 1
N 3 nu1 47.532272339 47.532277275 1 1
N 3 nu2 -29.887334824 -29.887385410 1 1
N 3 nu3 2.206582785 2.206611131 1 1
N 3 nu4 28.958944321 28.958923080 1 1
N 3 chi -122.151397705 -122.151342302 1 1
N 4 beta 173.592437744 173.592435656 1 1
N 4 gamma 60.043254852 60.043193746 1 1
N 4 delta 109.208564758 109.208573240 1 1
N 4 epsilon 178.773010254 178.773076121 1 1
N 4 zeta -88.277160645 -88.277166665 1 1
N 4 nu0 -48.016468048 -48.016398448 1 1
N 4 nu1 42.006801605 42.006813950 1 1
N 4 nu2 -21.042924881 -21.043012083 1 1
N 4 nu3 -6.646458626 -6.646338632 1 1
N 4 nu4 34.452869415 34.452780220 1 1
N 4 chi -131.272872925 -131.272803079 1 1
N 5 alpha -58.615211487 -58.615234559 1 1
N 5 beta 179.490005493 179.490033984 1 1
N 5 gamma 55.328315735 55.328345328 1 1
N 5 delta 122.394798279 122.394757480 1 1
N 5 epsilon 178.538055420 178.538014955 1 1
N 5 zeta -94.500648499 -94.500572696 1 1
N 5 nu0 -47.821331024 -47.821388759 1 1
N 5 nu1 48.156620026 48.156669796 1 1
N 5 nu2 -31.838253021 -31.838292052 1 1
N 5 nu3 4.743924141 4.743938550 1 1
N 5 nu4 27.110239029 27.110253613 1 1
N 5 chi -120.454727173 -120.454718595 1 1
N 6 alpha -59.100830078 -59.100845210 1 1
N 6 beta -175.416183472 -175.416203922 1 1
N 6 gamma 44.954429626 44.954375874 1 1
N 6 delta 110.346527100 110.346596597 1 1
N 6 epsilon -176.676849365 -176.676845238 1 1
N 6 zeta -86.461929321 -86.461972520 1 1
N 6 nu0 -43.555862427 -43.555809200 1 1
N 6 nu1 36.799697876 36.799626940 1 1
N 6 nu2 -17.190105438 -17.190049776 1 1
N 6 nu3 -8.031035423 -8.031035401 1 1
N 6 nu4 32.677375793 32.677335018 1 1
N 6 chi -114.280097961 -114.280080494 1 1
N 7 alpha -66.770210266 -66.770133153 1 1
N 7 beta 179.142318726 179.142252531 1 1
N 7 gamma 50.194625854 50.194557806 1 1
N 7 delta 149.718338013 149.718375601 1 1
N 7 nu0 -35.642238617 -35.642269551 1 1
N 7 nu1 50.943782806 50.943834577 1 1
N 7 nu2 -46.698215485 -46.698231753 1 1
N 7 nu3 27.903169632 27.903167889 1 1
N 7 nu4 4.279756069 4.279782736 1 1
N 7 chi -88.392227173 -88.392254426 1 1
Q 0 92.822433003 38.309502545
Q 1 166.346476600 48.468334040
Q 2 128.570551542 46.295860478
Q 3 126.922893713 49.750889494
Q 4 116.285473036 47.517705238
Q 5 129.624473684 49.922541093
Q 6 113.605625495 42.928149711
Q 7 156.342491349 50.982786892
W 0 1 CG 19 3 4.373399581 13.584662840 3.503769654 3.358539343 3.690093040 4.833566666 4.373399555 13.584629466 3.503771451 3.358539712 3.690093901 4.833567316
W 0 7 CG 19 3 5.466676980 8.198502631 0.392764187 2.688861847 2.824503422 2.765339375 5.466677530 8.198467567 0.392764197 2.688861469 2.824503673 2.765339220
W 1 4 GT 28 2 8.834563819 19.082294916 6.427145937 6.829376221 8.583831787 8.834563579 19.082273491 6.427141076 6.829375740 8.583830905
W 1 5 GT 28 2 6.654373137 18.836811057 3.666478631 4.267415047 5.722806931 6.654372547 18.836798604 3.666473889 4.267414440 5.722807440
W 1 6 GC 19 3 5.346170888 13.322183851 0.684411191 2.610055923 2.719108105 2.736009121 5.346170275 13.322226233 0.684407536 2.610056130 2.719108310 2.736008406
W 2 4 AT 20 2 6.874285905 18.076998982 3.247590257 3.520272970 4.785735130 6.874286941 18.077001761 3.247586962 3.520273427 4.785734949
W 2 5 AT 20 2 5.367080194 17.069821973 0.383237539 2.911772490 2.695247889 5.367080566 17.069832947 0.383235629 2.911772656 2.695247298
W 3 4 AT 20 2 5.536989880 18.432890835 0.242762668 3.232080460 2.850330830 5.536990313 18.432834978 0.242765360 3.232080445 2.850329981
W 3 5 AT 20 2 5.414538375 15.680985984 3.067585239 5.211106300 3.754826069 5.414538323 15.680924799 3.067583796 5.211107080 3.754824896
W 5 7 TG 28 2 7.700476614 16.175609447 7.018881412 6.580111504 7.655822754 7.700476363 16.175645583 7.018882419 6.580110713 7.655821510
W 6 7 CG 19 3 4.081280992 12.029313313 3.644908379 3.210396528 3.672126532 4.928509712 4.081280647 12.029405213 3.644908096 3.210396549 3.672125543 4.928509511
#rings 12
P 0|6 1|5
P 1|5 2|5
P 1|6 2|5
P 1|6 2|6
P 2|5 3|5
P 2|6 3|5
P 2|6 3|6
P 4|6 5|6
P 5|6 6|6
P 6|6 7|5
P 6|6 7|6

== duplex.pdb
#atoms 164
#residues 8
A 0|C1' 6.918703556 6.918703321 0.125794606
A 0|C2 4.654400826 4.654400416 0.125794606
A 0|C2' 1.132151484 1.132151453 0.125794606
A 0|C3' 1.509535313 1.509535270 0.125794606
A 0|C4 4.025427818 4.025427387 0.125794606
A 0|C4' 11.195720673 11.195719920 0.125794606
A 0|C5 27.045843124 27.045840255 0.125794606
A 0|C5' 26.165279388 26.165278014 0.125794606
A 0|C6 7.421882629 7.421881744 0.125794606
A 0|N1 0.113915481 0.113915459 0.113915459
A 0|N3 2.050478458 2.050478255 0.113915459
A 0|N4 21.871772766 21.871768054 0.113915459
A 0|O2 12.723575592 12.723575911 0.111610315
A 0|O3' 7.812722206 7.812722050 0.111610315
A 0|O4' 11.830693245 11.830693391 0.111610315
A 0|O5' 2.567037106 2.567037245 0.111610315
A 0|OP1 46.764720917 46.764721988 0.111610315
A 0|OP2 47.880825043 47.880825138 0.111610315
A 0|P 21.848730087 21.848729708 0.134041287
A 1|C1' 0.251589239 0.251589212 0.125794606
A 1|C2 0.000000000 0.000000000 0.125794606
A 1|C2' 8.679827690 8.679827803 0.125794606
A 1|C3' 5.409168243 5.409168051 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 12.831049919 12.831049795 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 22.014057159 22.014056022 0.125794606
A 1|C6 0.000000000 0.000000000 0.125794606
A 1|C8 8.302444458 8.302443985 0.125794606
A 1|N1 0.000000000 0.000000000 0.113915459
A 1|N2 15.378589630 15.378586913 0.113915459
A 1|N3 3.759210825 3.759210134 0.113915459
A 1|N7 9.910646439 9.910644900 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O3' 2.008985758 2.008985670 0.111610315
A 1|O4' 8.370773315 8.370773625 0.111610315
A 1|O5' 0.669661880 0.669661890 0.111610315
A 1|O6 3.683140516 3.683140395 0.111610315
A 1|OP1 44.644126892 44.644126003 0.111610315
A 1|OP2 35.715301514 35.715300802 0.111610315
A 1|P 2.144660711 2.144660585 0.134041287
A 2|C1' 2.767481565 2.767481328 0.125794606
A 2|C2 1.383740783 1.383740664 0.125794606
A 2|C2' 6.163936138 6.163935686 0.125794606
A 2|C3' 3.396454334 3.396454358 0.125794606
A 2|C4 0.000000000 0.000000000 0.125794606
A 2|C4' 11.447309494 11.447309131 0.125794606
A 2|C5 0.000000000 0.000000000 0.125794606
A 2|C5' 26.416868210 26.416867226 0.125794606
A 2|C6 0.000000000 0.000000000 0.125794606
A 2|C8 6.038141251 6.038141080 0.125794606
A 2|N1 0.000000000 0.000000000 0.113915459
A 2|N3 2.733971596 2.733971007 0.113915459
A 2|N6 8.543660164 8.543659396 0.113915459
A 2|N7 9.227153778 9.227152148 0.113915459
A 2|N9 0.000000000 0.000000000 0.113915459
A 2|O3' 9.933318138 9.933318036 0.111610315
A 2|O4' 2.232206345 2.232206300 0.111610315
A 2|O5' 6.585008621 6.585008585 0.111610315
A 2|OP1 45.090568542 45.090567263 0.111610315
A 2|OP2 34.152755737 34.152756392 0.111610315
A 2|P 0.938289046 0.938289006 0.134041287
A 3|C1' 6.792908669 6.792908715 0.125794606
A 3|C2 9.686185837 9.686184649 0.125794606
A 3|C2' 26.794252396 26.794251043 0.125794606
A 3|C3' 10.566747665 10.566746890 0.125794606
A 3|C4 4.025427818 4.025427387 0.125794606
A 3|C4' 12.327872276 12.327871372 0.125794606
A 3|C5 3.648043871 3.648043569 0.125794606
A 3|C5' 22.517234802 22.517234445 0.125794606
A 3|C6 4.654400826 4.654400416 0.125794606
A 3|C8 12.705256462 12.705255190 0.125794606
A 3|N1 2.278309584 2.278309172 0.113915459
A 3|N3 13.555942535 13.555939575 0.113915459
A 3|N6 24.036165237 24.036161768 0.113915459
A 3|N7 15.378589630 15.378586913 0.113915459
A 3|N9 0.227830961 0.227830917 0.113915459
A 3|O3' 49.220146179 49.220148918 0.111610315
A 3|O4' 2.343816757 2.343816615 0.111610315
A 3|O5' 1.227713466 1.227713465 0.111610315
A 3|OP1 43.193191528 43.193191908 0.111610315
A 3|OP2 39.733272552 39.733272142 0.111610315
A 3|P 1.876578093 1.876578012 0.134041287
A 4|C1' 3.899633169 3.899632781 0.125794606
A 4|C2 4.780195236 4.780195022 0.125794606
A 4|C2' 2.893276215 2.893275934 0.125794606
A 4|C3' 2.515892267 2.515892117 0.125794606
A 4|C4 4.780195236 4.780195022 0.125794606
A 4|C4' 10.944130898 10.944130708 0.125794606
A 4|C5 2.767481565 2.767481328 0.125794606
A 4|C5' 27.171634674 27.171634861 0.125794606
A 4|C6 5.786552429 5.786551869 0.125794606
A 4|C7 53.462707520 53.462707481 0.125794606
A 4|N1 0.227830961 0.227830917 0.113915459
A 4|N3 2.847887039 2.847886465 0.113915459
A 4|O2 14.732562065 14.732561581 0.111610315
A 4|O3' 9.152046204 9.152045831 0.111610315
A 4|O4 16.406717300 16.406716306 0.111610315
A 4|O4' 11.719082832 11.719083076 0.111610315
A 4|O5' 2.790257931 2.790257875 0.111610315
A 4|OP1 46.764720917 46.764721988 0.111610315
A 4|OP2 48.104045868 48.104045768 0.111610315
A 4|P 21.848730087 21.848729708 0.134041287
A 5|C1' 1.761124611 1.761124482 0.125794606
A 5|C2 0.000000000 0.000000000 0.125794606
A 5|C2' 7.170292854 7.170292533 0.125794606
A 5|C3' 4.025427818 4.025427387 0.125794606
A 5|C4 0.000000000 0.000000000 0.125794606
A 5|C4' 11.321515083 11.321514525 0.125794606
A 5|C5 0.000000000 0.000000000 0.125794606
A 5|C5' 20.252933502 20.252931540 0.125794606
A 5|C6 2.641686916 2.641686723 0.125794606
A 5|C7 33.461368561 33.461365153 0.125794606
A 5|N1 0.000000000 0.000000000 0.113915459
A 5|N3 0.000000000 0.000000000 0.113915459
A 5|O2 5.022464275 5.022464175 0.111610315
A 5|O3' 8.593994141 8.593994256 0.111610315
A 5|O4 6.138567448 6.138567325 0.111610315
A 5|O4' 1.562544346 1.562544410 0.111610315
A 5|O5' 1.785765052 1.785765040 0.111610315
A 5|OP1 44.086074829 44.086074428 0.111610315
A 5|OP2 40.514545441 40.514544347 0.111610315
A 5|P 1.876578093 1.876578012 0.134041287
A 6|C1' 3.396454334 3.396454358 0.125794606
A 6|C2 0.000000000 0.000000000 0.125794606
A 6|C2' 2.767481565 2.767481328 0.125794606
A 6|C3' 0.628973067 0.628973029 0.125794606
A 6|C4 0.000000000 0.000000000 0.125794606
A 6|C4' 12.076282501 12.076282160 0.125794606
A 6|C5 12.327872276 12.327871372 0.125794606
A 6|C5' 19.875549316 19.875547722 0.125794606
A 6|C6 4.277017117 4.277016598 0.125794606
A 6|N1 0.000000000 0.000000000 0.113915459
A 6|N3 0.000000000 0.000000000 0.113915459
A 6|N4 6.948844433 6.948842976 0.113915459
A 6|O2 7.031449795 7.031449845 0.111610315
A 6|O3' 10.379758835 10.379759296 0.111610315
A 6|O4' 1.674154758 1.674154725 0.111610315
A 6|O5' 0.781272173 0.781272205 0.111610315
A 6|OP1 44.532516479 44.532515688 0.111610315
A 6|OP2 39.956493378 39.956492772 0.111610315
A 6|P 1.608495474 1.608495439 0.134041287
A 7|C1' 4.905989647 4.905989628 0.125794606
A 7|C2 4.780195236 4.780195022 0.125794606
A 7|C2' 20.756111145 20.756109963 0.125794606
A 7|C3' 14.088996887 14.088995854 0.125794606
A 7|C4 3.522249222 3.522248963 0.125794606
A 7|C4' 12.831049919 12.831049795 0.125794606
A 7|C5 3.019070625 3.019070540 0.125794606
A 7|C5' 23.020414352 23.020412868 0.125794606
A 7|C6 4.277017117 4.277016598 0.125794606
A 7|C8 16.101711273 16.101709547 0.125794606
A 7|N1 2.392225027 2.392224631 0.113915459
A 7|N2 21.530025482 21.530021678 0.113915459
A 7|N3 10.821970940 10.821968569 0.113915459
A 7|N7 15.606419563 15.606417830 0.113915459
A 7|N9 0.683492899 0.683492752 0.113915459
A 7|O3' 45.425395966 45.425398208 0.111610315
A 7|O4' 6.696619034 6.696618900 0.111610315
A 7|O5' 1.004492879 1.004492835 0.111610315
A 7|O6 17.076377869 17.076378196 0.111610315
A 7|OP1 44.867343903 44.867346633 0.111610315
A 7|OP2 38.617168427 38.617168992 0.111610315
A 7|P 2.144660711 2.144660585 0.134041287
R 0 A 3 DC 265.533416748 265.533404978 2.277601005
R 1 A 4 DG 183.773223877 183.773225785 2.631226528
R 2 A 5 DA 177.050888062 177.050857606 2.519616213
R 3 A 6 DA 306.789886475 306.789873083 2.519616213
R 4 B 19 DT 293.595611572 293.595576637 2.401090467
R 5 B 20 DT 190.214874268 190.214874335 2.401090467
R 6 B 21 DC 168.262619019 168.262609514 2.277601005
R 7 B 22 DG 314.168975830 314.168988588 2.631226528
T sasa 1899.389648438 1899.389410526 19.659068427
I A 83 1122.468750000 1122.468679134 9.948059959
I B 81 1150.024169922 1150.024173420 9.711008467
T rg 7.525728169
T rg_mass 7.806847026
T mass 2372.805177600
T center 14.651384150 21.288134136 15.476189078
T com 14.679101202 21.331462337 15.441205227
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
X 6 NA
X 7 NA
N 0 beta 171.801925659 171.801941640 1 1
N 0 gamma 58.827056885 58.827031927 1 1
N 0 delta 98.335853577 98.335905674 1 1
N 0 epsilon -176.687866211 -176.687834900 1 1
N 0 zeta -87.624198914 -87.624233478 1 1
N 0 nu0 -37.562335968 -37.562368030 1 1
N 0 nu1 23.302822113 23.302793918 1 1
N 0 nu2 -1.886391640 -1.886340416 1 1
N 0 nu3 -20.262563705 -20.262600549 1 1
N 0 nu4 36.633777618 36.633787618 1 1
N 0 chi -135.143798828 -135.143819218 1 1
N 1 alpha -62.852420807 -62.852483830 1 1
N 1 beta -179.905822754 -179.905846535 1 1
N 1 gamma 57.226253510 57.226361578 1 1
N 1 delta 155.655227661 155.655192043 1 1
N 1 epsilon -155.341384888 -155.341443511 1 1
N 1 zeta -152.521209717 -152.521215153 1 1
N 1 nu0 -26.742551804 -26.742601553 1 1
N 1 nu1 46.297374725 46.297415553 1 1
N 1 nu2 -47.098663330 -47.098660647 1 1
N 1 nu3 33.421581268 33.421586093 1 1
N 1 nu4 -4.406724453 -4.406689358 1 1
N 1 chi -93.402862549 -93.402877995 1 1
N 2 alpha -43.016460419 -43.016424386 1 1
N 2 beta 142.812301636 142.812340894 1 1
N 2 gamma 52.434730530 52.434706781 1 1
N 2 delta 119.601226807 119.601222260 1 1
N 2 epsilon 179.940567017 179.940571837 1 1
N 2 zeta -92.202850342 -92.202838529 1 1
N 2 nu0 -44.688339233 -44.688335065 1 1
N 2 nu1 44.254470825 44.254496559 1 1
N 2 nu2 -28.864442825 -28.864498133 1 1
N 2 nu3 3.374437809 3.374469959 1 1
N 2 nu4 25.831470490 25.831460987 1 1
N 2 chi -126.253768921 -126.253789920 1 1
N 3 alpha -73.259376526 -73.259410008 1 1
N 3 beta 179.714004517 179.714036123 1 1
N 3 gamma 66.033973694 66.034016356 1 1
N 3 delta 121.104492188 121.104466641 1 1
N 3 nu0 -48.124332428 -48.124312122 1 1
N 3 nu1 47.532272339 47.532277275 1 1
N 3 nu2 -29.887334824 -29.887385410 1 1
N 3 nu3 2.206582785 2.206611131 1 1
N 3 nu4 28.958944321 28.958923080 1 1
N 3 chi -122.151397705 -122.151342302 1 1
N 4 beta 173.592437744 173.592435656 1 1
N 4 gamma 60.043254852 60.043193746 1 1
N 4 delta 109.208564758 109.208573240 1 1
N 4 epsilon 178.773010254 178.773076121 1 1
N 4 zeta -88.277160645 -88.277166665 1 1
N 4 nu0 -48.016468048 -48.016398448 1 1
N 4 nu1 42.006801605 42.006813950 1 1
N 4 nu2 -21.042924881 -21.043012083 1 1
N 4 nu3 -6.646458626 -6.646338632 1 1
N 4 nu4 34.452869415 34.452780220 1 1
N 4 chi -131.272872925 -131.272803079 1 1
N 5 alpha -58.615211487 -58.615234559 1 1
N 5 beta 179.490005493 179.490033984 1 1
N 5 gamma 55.328315735 55.328345328 1 1
N 5 delta 122.394798279 122.394757480 1 1
N 5 epsilon 178.538055420 178.538014955 1 1
N 5 zeta -94.500648499 -94.500572696 1 1
N 5 nu0 -47.821331024 -47.821388759 1 1
N 5 nu1 48.156620026 48.156669796 1 1
N 5 nu2 -31.838253021 -31.838292052 1 1
N 5 nu3 4.743924141 4.743938550 1 1
N 5 nu4 27.110239029 27.110253613 1 1
N 5 chi -120.454727173 -120.454718595 1 1
N 6 alpha -59.100830078 -59.100845210 1 1
N 6 beta -175.416183472 -175.416203922 1 1
N 6 gamma 44.954429626 44.954375874 1 1
N 6 delta 110.346527100 110.346596597 1 1
N 6 epsilon -176.676849365 -176.676845238 1 1
N 6 zeta -86.461929321 -86.461972520 1 1
N 6 nu0 -43.555862427 -43.555809200 1 1
N 6 nu1 36.799697876 36.799626940 1 1
N 6 nu2 -17.190105438 -17.190049776 1 1
N 6 nu3 -8.031035423 -8.031035401 1 1
N 6 nu4 32.677375793 32.677335018 1 1
N 6 chi -114.280097961 -114.280080494 1 1
N 7 alpha -66.770210266 -66.770133153 1 1
N 7 beta 179.142318726 179.142252531 1 1
N 7 gamma 50.194625854 50.194557806 1 1
N 7 delta 149.718338013 149.718375601 1 1
N 7 nu0 -35.642238617 -35.642269551 1 1
N 7 nu1 50.943782806 50.943834577 1 1
N 7 nu2 -46.698215485 -46.698231753 1 1
N 7 nu3 27.903169632 27.903167889 1 1
N 7 nu4 4.279756069 4.279782736 1 1
N 7 chi -88.392227173 -88.392254426 1 1
Q 0 92.822433003 38.309502545
Q 1 166.346476600 48.468334040
Q 2 128.570551542 46.295860478
Q 3 126.922893713 49.750889494
Q 4 116.285473036 47.517705238
Q 5 129.624473684 49.922541093
Q 6 113.605625495 42.928149711
Q 7 156.342491349 50.982786892
W 0 1 CG 19 3 4.373399581 13.584662840 3.503769654 3.358539343 3.690093040 4.833566666 4.373399555 13.584629466 3.503771451 3.358539712 3.690093901 4.833567316
W 0 7 CG 19 3 5.466676980 8.198502631 0.392764187 2.688861847 2.824503422 2.765339375 5.466677530 8.198467567 0.392764197 2.688861469 2.824503673 2.765339220
W 1 4 GT 28 2 8.834563819 19.082294916 6.427145937 6.829376221 8.583831787 8.834563579 19.082273491 6.427141076 6.829375740 8.583830905
W 1 5 GT 28 2 6.654373137 18.836811057 3.666478631 4.267415047 5.722806931 6.654372547 18.836798604 3.666473889 4.267414440 5.722807440
W 1 6 GC 19 3 5.346170888 13.322183851 0.684411191 2.610055923 2.719108105 2.736009121 5.346170275 13.322226233 0.684407536 2.610056130 2.719108310 2.736008406
W 2 4 AT 20 2 6.874285905 18.076998982 3.247590257 3.520272970 4.785735130 6.874286941 18.077001761 3.247586962 3.520273427 4.785734949
W 2 5 AT 20 2 5.367080194 17.069821973 0.383237539 2.911772490 2.695247889 5.367080566 17.069832947 0.383235629 2.911772656 2.695247298
W 3 4 AT 20 2 5.536989880 18.432890835 0.242762668 3.232080460 2.850330830 5.536990313 18.432834978 0.242765360 3.232080445 2.850329981
W 3 5 AT 20 2 5.414538375 15.680985984 3.067585239 5.211106300 3.754826069 5.414538323 15.680924799 3.067583796 5.211107080 3.754824896
W 5 7 TG 28 2 7.700476614 16.175609447 7.018881412 6.580111504 7.655822754 7.700476363 16.175645583 7.018882419 6.580110713 7.655821510
W 6 7 CG 19 3 4.081280992 12.029313313 3.644908379 3.210396528 3.672126532 4.928509712 4.081280647 12.029405213 3.644908096 3.210396549 3.672125543 4.928509511
#rings 12
P 0|6 1|5
P 1|5 2|5
P 1|6 2|5
P 1|6 2|6
P 2|5 3|5
P 2|6 3|5
P 2|6 3|6
P 4|6 5|6
P 5|6 6|6
P 6|6 7|5
P 6|6 7|6

== empty.cif refused
# mdtraj: list index out of range

== empty.pdb refused
# mdtraj: index 0 is out of bounds for axis 0 with size 0

== ensemble.cif
#atoms 89
#residues 6
A 0|C 2.012713909 2.012713693 0.125794606
A 0|CH3 9.057211876 9.057211620 0.125794606
A 0|H1 11.680440903 11.680441486 0.088488193
A 0|H2 15.308456421 15.308457402 0.088488193
A 0|H3 26.369480133 26.369481537 0.088488193
A 0|O 32.255382538 32.255381037 0.111610315
A 1|C 0.125794619 0.125794606 0.125794606
A 1|CA 0.000000000 0.000000000 0.125794606
A 1|CB 3.019070625 3.019070540 0.125794606
A 1|CD 3.019070625 3.019070540 0.125794606
A 1|CG 4.277017117 4.277016598 0.125794606
A 1|HA 10.264630318 10.264630397 0.088488193
A 1|HB2 11.857417107 11.857417872 0.088488193
A 1|HB3 22.033557892 22.033560076 0.088488193
A 1|HD2 16.989730835 16.989733071 0.088488193
A 1|HD3 23.626346588 23.626347551 0.088488193
A 1|HG2 16.016363144 16.016362947 0.088488193
A 1|HG3 22.652976990 22.652977427 0.088488193
A 1|N 0.683492899 0.683492752 0.113915459
A 1|O 5.357295036 5.357295120 0.111610315
A 2|C 2.641686916 2.641686723 0.125794606
A 2|CA 0.000000000 0.000000000 0.125794606
A 2|CB 0.125794619 0.125794606 0.125794606
A 2|CD1 6.792908669 6.792908715 0.125794606
A 2|CD2 7.925060272 7.925060168 0.125794606
A 2|CG 0.000000000 0.000000000 0.125794606
A 2|H 16.547290802 16.547292105 0.088488193
A 2|HA 2.831622124 2.831622178 0.088488193
A 2|HB2 9.025794983 9.025795694 0.088488193
A 2|HB3 3.274063110 3.274063144 0.088488193
A 2|HD11 10.441606522 10.441606783 0.088488193
A 2|HD12 19.732866287 19.732867056 0.088488193
A 2|HD13 17.786125183 17.786126808 0.088488193
A 2|HD21 21.148677826 21.148678145 0.088488193
A 2|HD22 18.494029999 18.494032353 0.088488193
A 2|HD23 18.582519531 18.582520546 0.088488193
A 2|HG 0.176976383 0.176976386 0.088488193
A 2|N 1.594816685 1.594816421 0.113915459
A 2|O 1.785765052 1.785765040 0.111610315
A 3|C 0.000000000 0.000000000 0.125794606
A 3|CA 0.000000000 0.000000000 0.125794606
A 3|CB 3.899633169 3.899632781 0.125794606
A 3|CD 1.635329962 1.635329876 0.125794606
A 3|CG 3.648043871 3.648043569 0.125794606
A 3|HA 6.990566730 6.990567253 0.088488193
A 3|HB2 15.662409782 15.662410174 0.088488193
A 3|HB3 22.210535049 22.210536462 0.088488193
A 3|HD2 0.353952765 0.353952772 0.088488193
A 3|HD3 16.812755585 16.812756684 0.088488193
A 3|HG2 14.423574448 14.423575471 0.088488193
A 3|HG3 23.360881805 23.360882972 0.088488193
A 3|N 0.569577396 0.569577293 0.113915459
A 3|O 7.366281033 7.366280790 0.111610315
A 4|C 0.377383828 0.377383818 0.125794606
A 4|CA 0.377383828 0.377383818 0.125794606
A 4|CB 4.025427818 4.025427387 0.125794606
A 4|CD 2.138508558 2.138508299 0.125794606
A 4|CG 3.270659924 3.270659752 0.125794606
A 4|HA 11.857417107 11.857417872 0.088488193
A 4|HB2 16.989730835 16.989733071 0.088488193
A 4|HB3 21.237165451 21.237166338 0.088488193
A 4|HD2 15.662409782 15.662410174 0.088488193
A 4|HD3 0.707905531 0.707905545 0.088488193
A 4|HG2 16.104850769 16.104851140 0.088488193
A 4|HG3 20.529260635 20.529260794 0.088488193
A 4|N 0.000000000 0.000000000 0.113915459
A 4|O 13.504847527 13.504848116 0.111610315
A 5|C 0.251589239 0.251589212 0.125794606
A 5|CA 0.125794619 0.125794606 0.125794606
A 5|CB 1.509535313 1.509535270 0.125794606
A 5|CD1 8.176650047 8.176649379 0.125794606
A 5|CD2 12.705256462 12.705255190 0.125794606
A 5|CE1 12.831049919 12.831049795 0.125794606
A 5|CE2 12.453666687 12.453665978 0.125794606
A 5|CG 2.641686916 2.641686723 0.125794606
A 5|CZ 5.660757542 5.660757263 0.125794606
A 5|H 6.636614323 6.636614481 0.088488193
A 5|HA 9.910676956 9.910677625 0.088488193
A 5|HB2 9.291259766 9.291260273 0.088488193
A 5|HB3 14.866015434 14.866016437 0.088488193
A 5|HD1 5.840220451 5.840220743 0.088488193
A 5|HD2 20.883213043 20.883213566 0.088488193
A 5|HE1 24.245763779 24.245764903 0.088488193
A 5|HE2 24.599716187 24.599717675 0.088488193
A 5|HH 27.873779297 27.873780819 0.088488193
A 5|N 0.797408342 0.797408210 0.113915459
A 5|O 33.036651611 33.036653242 0.111610315
A 5|OH 30.581226349 30.581226312 0.111610315
A 5|OXT 36.719791412 36.719793637 0.111610315
R 0 B 45 ACE 96.683685303 96.683686775 0.628664106
R 1 C 46 PRO 139.922760010 139.922769498 1.473916154
R 2 C 47 LEU 158.907608032 158.907612871 1.953663532
R 3 C 48 PRO 116.933532715 116.933546100 1.473916154
R 4 C 49 PRO 126.782951355 126.782956122 1.473916154
R 5 C 50 TYR 301.638305664 301.638331337 2.377291594
T sasa 940.868896484 940.868902703 9.381367695
T rg 5.813637072
T rg_mass 5.682254798
T mass 626.723668000
T center 2.117370793 11.709112384 -1.464011246
T com 1.626742486 11.957742234 -1.757769623
#sg_bonds_recorded 0
D 1 chi1 24.903207779 1 1
D 1 chi2 -29.099536896 1 1
D 1 omega 179.975677490 1 1
D 1 psi 175.997543335 1 1
D 2 chi1 -169.866485596 1 1
D 2 chi2 74.459106445 1 1
D 2 omega -179.664169312 1 1
D 2 phi 61.389854431 1 1
D 2 psi 139.149444580 1 1
D 3 chi1 25.148040771 1 1
D 3 chi2 -29.352571487 1 1
D 3 omega 179.528015137 1 1
D 3 phi -74.543380737 1 1
D 3 psi 114.047111511 1 1
D 4 chi1 24.889163971 1 1
D 4 chi2 -28.624254227 1 1
D 4 omega -179.874572754 1 1
D 4 phi -74.460807800 1 1
D 4 psi 104.799995422 1 1
D 5 chi1 -146.960006714 1 1
D 5 chi2 -39.161907196 1 1
D 5 phi -51.453506470 1 1
C 1 4 5.099375725
C 2 5 6.372093201
B 3 5 -0.927774429 1
X 0 NA
X 1 _
X 2 _
X 3 _
X 4 _
X 5 _
#rings 1

== ensemble.pdb
#atoms 89
#residues 6
A 0|C 2.012713909 2.012713693 0.125794606
A 0|CH3 9.057211876 9.057211620 0.125794606
A 0|H1 11.680440903 11.680441486 0.088488193
A 0|H2 15.308456421 15.308457402 0.088488193
A 0|H3 26.369480133 26.369481537 0.088488193
A 0|O 32.255382538 32.255381037 0.111610315
A 1|C 0.125794619 0.125794606 0.125794606
A 1|CA 0.000000000 0.000000000 0.125794606
A 1|CB 3.019070625 3.019070540 0.125794606
A 1|CD 3.019070625 3.019070540 0.125794606
A 1|CG 4.277017117 4.277016598 0.125794606
A 1|HA 10.264630318 10.264630397 0.088488193
A 1|HB2 11.857417107 11.857417872 0.088488193
A 1|HB3 22.033557892 22.033560076 0.088488193
A 1|HD2 16.989730835 16.989733071 0.088488193
A 1|HD3 23.626346588 23.626347551 0.088488193
A 1|HG2 16.016363144 16.016362947 0.088488193
A 1|HG3 22.652976990 22.652977427 0.088488193
A 1|N 0.683492899 0.683492752 0.113915459
A 1|O 5.357295036 5.357295120 0.111610315
A 2|C 2.641686916 2.641686723 0.125794606
A 2|CA 0.000000000 0.000000000 0.125794606
A 2|CB 0.125794619 0.125794606 0.125794606
A 2|CD1 6.792908669 6.792908715 0.125794606
A 2|CD2 7.925060272 7.925060168 0.125794606
A 2|CG 0.000000000 0.000000000 0.125794606
A 2|H 16.547290802 16.547292105 0.088488193
A 2|HA 2.831622124 2.831622178 0.088488193
A 2|HB2 9.025794983 9.025795694 0.088488193
A 2|HB3 3.274063110 3.274063144 0.088488193
A 2|HD11 10.441606522 10.441606783 0.088488193
A 2|HD12 19.732866287 19.732867056 0.088488193
A 2|HD13 17.786125183 17.786126808 0.088488193
A 2|HD21 21.148677826 21.148678145 0.088488193
A 2|HD22 18.494029999 18.494032353 0.088488193
A 2|HD23 18.582519531 18.582520546 0.088488193
A 2|HG 0.176976383 0.176976386 0.088488193
A 2|N 1.594816685 1.594816421 0.113915459
A 2|O 1.785765052 1.785765040 0.111610315
A 3|C 0.000000000 0.000000000 0.125794606
A 3|CA 0.000000000 0.000000000 0.125794606
A 3|CB 3.899633169 3.899632781 0.125794606
A 3|CD 1.635329962 1.635329876 0.125794606
A 3|CG 3.648043871 3.648043569 0.125794606
A 3|HA 6.990566730 6.990567253 0.088488193
A 3|HB2 15.662409782 15.662410174 0.088488193
A 3|HB3 22.210535049 22.210536462 0.088488193
A 3|HD2 0.353952765 0.353952772 0.088488193
A 3|HD3 16.812755585 16.812756684 0.088488193
A 3|HG2 14.423574448 14.423575471 0.088488193
A 3|HG3 23.360881805 23.360882972 0.088488193
A 3|N 0.569577396 0.569577293 0.113915459
A 3|O 7.366281033 7.366280790 0.111610315
A 4|C 0.377383828 0.377383818 0.125794606
A 4|CA 0.377383828 0.377383818 0.125794606
A 4|CB 4.025427818 4.025427387 0.125794606
A 4|CD 2.138508558 2.138508299 0.125794606
A 4|CG 3.270659924 3.270659752 0.125794606
A 4|HA 11.857417107 11.857417872 0.088488193
A 4|HB2 16.989730835 16.989733071 0.088488193
A 4|HB3 21.237165451 21.237166338 0.088488193
A 4|HD2 15.662409782 15.662410174 0.088488193
A 4|HD3 0.707905531 0.707905545 0.088488193
A 4|HG2 16.104850769 16.104851140 0.088488193
A 4|HG3 20.529260635 20.529260794 0.088488193
A 4|N 0.000000000 0.000000000 0.113915459
A 4|O 13.504847527 13.504848116 0.111610315
A 5|C 0.251589239 0.251589212 0.125794606
A 5|CA 0.125794619 0.125794606 0.125794606
A 5|CB 1.509535313 1.509535270 0.125794606
A 5|CD1 8.176650047 8.176649379 0.125794606
A 5|CD2 12.705256462 12.705255190 0.125794606
A 5|CE1 12.831049919 12.831049795 0.125794606
A 5|CE2 12.453666687 12.453665978 0.125794606
A 5|CG 2.641686916 2.641686723 0.125794606
A 5|CZ 5.660757542 5.660757263 0.125794606
A 5|H 6.636614323 6.636614481 0.088488193
A 5|HA 9.910676956 9.910677625 0.088488193
A 5|HB2 9.291259766 9.291260273 0.088488193
A 5|HB3 14.866015434 14.866016437 0.088488193
A 5|HD1 5.840220451 5.840220743 0.088488193
A 5|HD2 20.883213043 20.883213566 0.088488193
A 5|HE1 24.245763779 24.245764903 0.088488193
A 5|HE2 24.599716187 24.599717675 0.088488193
A 5|HH 27.873779297 27.873780819 0.088488193
A 5|N 0.797408342 0.797408210 0.113915459
A 5|O 33.036651611 33.036653242 0.111610315
A 5|OH 30.581226349 30.581226312 0.111610315
A 5|OXT 36.719791412 36.719793637 0.111610315
R 0 B 45 ACE 96.683685303 96.683686775 0.628664106
R 1 B 46 PRO 139.922760010 139.922769498 1.473916154
R 2 B 47 LEU 158.907608032 158.907612871 1.953663532
R 3 B 48 PRO 116.933532715 116.933546100 1.473916154
R 4 B 49 PRO 126.782951355 126.782956122 1.473916154
R 5 B 50 TYR 301.638305664 301.638331337 2.377291594
T sasa 940.868896484 940.868902703 9.381367695
I B 89 940.868835449 940.868902703 9.381367695
T rg 5.813637072
T rg_mass 5.682254798
T mass 626.723668000
T center 2.117370793 11.709112384 -1.464011246
T com 1.626742486 11.957742234 -1.757769623
#sg_bonds_recorded 0
D 1 chi1 24.903207779 1 1
D 1 chi2 -29.099536896 1 1
D 1 omega 179.975677490 1 1
D 1 phi -52.518894196 1 1
D 1 psi 175.997543335 1 1
D 2 chi1 -169.866485596 1 1
D 2 chi2 74.459106445 1 1
D 2 omega -179.664169312 1 1
D 2 phi 61.389854431 1 1
D 2 psi 139.149444580 1 1
D 3 chi1 25.148040771 1 1
D 3 chi2 -29.352571487 1 1
D 3 omega 179.528015137 1 1
D 3 phi -74.543380737 1 1
D 3 psi 114.047111511 1 1
D 4 chi1 24.889163971 1 1
D 4 chi2 -28.624254227 1 1
D 4 omega -179.874572754 1 1
D 4 phi -74.460807800 1 1
D 4 psi 104.799995422 1 1
D 5 chi1 -146.960006714 1 1
D 5 chi2 -39.161907196 1 1
D 5 phi -51.453506470 1 1
C 1 4 5.099375725
C 2 5 6.372093201
H B 46 - 0 4
H B 47 - 2 2
H B 48 - 1 3
H B 49 - 1 3
H B 50 - 0 4
B 3 5 -0.927774429 1
X 0 NA
X 1 _
X 2 _
X 3 _
X 4 _
X 5 _
#rings 1

== fold.cif
#atoms 479
#residues 59
A 0|C 3.648043871 3.648043569 0.125794606
A 0|CA 10.566747665 10.566746890 0.125794606
A 0|CB 20.127138138 20.127136934 0.125794606
A 0|CD2 38.115768433 38.115765569 0.125794606
A 0|CE1 24.907333374 24.907331956 0.125794606
A 0|CG 3.648043871 3.648043569 0.125794606
A 0|N 44.427036285 44.427028860 0.113915459
A 0|ND1 4.328788280 4.328787427 0.113915459
A 0|NE2 27.339714050 27.339710068 0.113915459
A 0|O 6.361787796 6.361787955 0.111610315
A 1|C 0.000000000 0.000000000 0.125794606
A 1|CA 2.767481565 2.767481328 0.125794606
A 1|CB 4.025427818 4.025427387 0.125794606
A 1|CD1 9.811979294 9.811979255 0.125794606
A 1|CD2 1.886919141 1.886919088 0.125794606
A 1|CE2 6.163936138 6.163935686 0.125794606
A 1|CE3 0.880562305 0.880562241 0.125794606
A 1|CG 0.880562305 0.880562241 0.125794606
A 1|CH2 25.787895203 25.787894197 0.125794606
A 1|CZ2 33.587162018 33.587159759 0.125794606
A 1|CZ3 2.767481565 2.641686723 0.125794606
A 1|N 1.708732128 1.708731879 0.113915459
A 1|NE1 24.719657898 24.719654520 0.113915459
A 1|O 23.214944839 23.214945521 0.111610315
A 2|C 0.000000000 0.000000000 0.125794606
A 2|CA 10.440953255 10.440952285 0.125794606
A 2|N 0.000000000 0.000000000 0.113915459
A 2|O 0.000000000 0.000000000 0.111610315
A 3|C 2.641686916 2.515892117 0.125794606
A 3|CA 0.000000000 0.000000000 0.125794606
A 3|CB 20.378726959 20.378726146 0.125794606
A 3|CD1 13.585817337 13.585817430 0.125794606
A 3|CD2 20.001342773 20.001342328 0.125794606
A 3|CE1 16.101711273 16.101709547 0.125794606
A 3|CE2 21.385084152 21.385082992 0.125794606
A 3|CG 3.270659924 3.270659752 0.125794606
A 3|CZ 3.648043871 3.648043569 0.125794606
A 3|N 5.126196384 5.126195638 0.113915459
A 3|O 31.920549393 31.920550092 0.111610315
A 3|OH 33.594703674 33.594704817 0.111610315
A 4|C 1.509535313 1.509535270 0.125794606
A 4|CA 26.416868210 26.416867226 0.125794606
A 4|N 2.506140471 2.506140090 0.113915459
A 4|O 0.669661880 0.669661890 0.111610315
A 5|C 0.000000000 0.000000000 0.125794606
A 5|CA 9.057211876 9.057211620 0.125794606
A 5|CB 14.843765259 14.843763489 0.125794606
A 5|CD 18.869192123 18.869190876 0.125794606
A 5|CE 35.348285675 35.348284240 0.125794606
A 5|CG 12.579462051 12.579460584 0.125794606
A 5|N 12.530702591 12.530700448 0.113915459
A 5|NZ 53.654186249 53.654181008 0.113915459
A 5|O 6.026957035 6.026957010 0.111610315
A 6|C 0.125794619 0.125794606 0.125794606
A 6|CA 0.000000000 0.000000000 0.125794606
A 6|CB 24.278360367 24.278358927 0.125794606
A 6|CD2 30.190706253 30.190705401 0.125794606
A 6|CE1 31.574449539 31.574446065 0.125794606
A 6|CG 4.402811527 4.402811204 0.125794606
A 6|N 1.025239229 1.025239128 0.113915459
A 6|ND1 19.137800217 19.137797048 0.113915459
A 6|NE2 20.846532822 20.846528927 0.113915459
A 6|O 17.411209106 17.411209141 0.111610315
A 7|C 0.000000000 0.000000000 0.125794606
A 7|CA 2.641686916 2.641686723 0.125794606
A 7|CB 12.327872276 12.327871372 0.125794606
A 7|CG 2.641686916 2.641686723 0.125794606
A 7|N 0.000000000 0.000000000 0.113915459
A 7|ND2 28.934532166 28.934526488 0.113915459
A 7|O 0.892882526 0.892882520 0.111610315
A 7|OD1 3.348309517 3.348309450 0.111610315
A 8|C 0.000000000 0.000000000 0.125794606
A 8|CA 0.000000000 0.000000000 0.125794606
A 8|N 0.000000000 0.000000000 0.113915459
A 8|O 0.000000000 0.000000000 0.111610315
A 9|C 2.390097618 2.390097511 0.125794606
A 9|CA 0.000000000 0.000000000 0.125794606
A 9|CB 24.529951096 24.529948138 0.125794606
A 9|CD 5.409168243 5.409168051 0.125794606
A 9|CG 21.888261795 21.888261416 0.125794606
A 9|N 0.000000000 0.000000000 0.113915459
A 9|O 11.495862007 11.495862446 0.111610315
A 10|C 0.125794619 0.125794606 0.125794606
A 10|CA 10.818336487 10.818336102 0.125794606
A 10|CB 21.510877609 21.510877598 0.125794606
A 10|CD 5.409168243 5.409168051 0.125794606
A 10|CG 32.077625275 32.077624489 0.125794606
A 10|N 1.025239229 1.025239128 0.113915459
A 10|O 16.964767456 16.964767881 0.111610315
A 10|OE1 4.017971516 4.017971340 0.111610315
A 10|OE2 25.112321854 25.112320876 0.111610315
A 11|C 0.503178477 0.503178423 0.125794606
A 11|CA 0.000000000 0.000000000 0.125794606
A 11|CB 7.296087742 7.296087139 0.125794606
A 11|CD2 0.000000000 0.000000000 0.125794606
A 11|CE1 34.845108032 34.845105817 0.125794606
A 11|CG 0.125794619 0.125794606 0.125794606
A 11|N 0.000000000 0.000000000 0.113915459
A 11|ND1 2.164394140 2.164393714 0.113915459
A 11|NE2 5.012280941 5.012280179 0.113915459
A 11|O 3.236699104 3.236699135 0.111610315
A 12|C 0.000000000 0.000000000 0.125794606
A 12|CA 3.773838282 3.773838175 0.125794606
A 12|CB 2.264302969 2.264302905 0.125794606
A 12|CD1 2.390097618 2.390097511 0.125794606
A 12|CD2 2.893276215 2.893275934 0.125794606
A 12|CE2 0.000000000 0.000000000 0.125794606
A 12|CE3 22.391441345 22.391439839 0.125794606
A 12|CG 1.132151484 1.132151453 0.125794606
A 12|CH2 10.692542076 10.692541496 0.125794606
A 12|CZ2 0.000000000 0.000000000 0.125794606
A 12|CZ3 31.826036453 31.826035277 0.125794606
A 12|N 0.000000000 0.000000000 0.113915459
A 12|NE1 0.000000000 0.000000000 0.113915459
A 12|O 0.000000000 0.000000000 0.111610315
A 13|C 0.000000000 0.000000000 0.125794606
A 13|CA 0.000000000 0.000000000 0.125794606
A 13|CB 2.893276215 2.893275934 0.125794606
A 13|CD2 6.038141251 6.038141080 0.125794606
A 13|CE1 28.052198410 28.052197102 0.125794606
A 13|CG 0.000000000 0.000000000 0.125794606
A 13|N 0.000000000 0.000000000 0.113915459
A 13|ND1 11.505462646 11.505461320 0.113915459
A 13|NE2 12.416787148 12.416784989 0.113915459
A 13|O 7.143060207 7.143060160 0.111610315
A 14|C 0.000000000 0.000000000 0.125794606
A 14|CA 4.402811527 4.402811204 0.125794606
A 14|CB 9.057211876 9.057211620 0.125794606
A 14|CD 30.316501617 30.316500007 0.125794606
A 14|CE 7.421882629 7.421881744 0.125794606
A 14|CG 10.944130898 10.944130708 0.125794606
A 14|N 0.000000000 0.000000000 0.113915459
A 14|NZ 37.364276886 37.364270426 0.113915459
A 14|O 30.469617844 30.469615997 0.111610315
A 15|C 0.125794619 0.125794606 0.125794606
A 15|CA 1.509535313 1.509535270 0.125794606
A 15|CB 3.144865513 3.144865146 0.125794606
A 15|CG 0.251589239 0.251589212 0.125794606
A 15|N 0.000000000 0.000000000 0.113915459
A 15|O 24.219438553 24.219438356 0.111610315
A 15|OD1 41.072593689 41.072595922 0.111610315
A 15|OD2 34.152755737 34.152756392 0.111610315
A 16|C 0.000000000 0.000000000 0.125794606
A 16|CA 2.515892267 2.515892117 0.125794606
A 16|CB 8.805623055 8.805622409 0.125794606
A 16|CD1 22.643030167 22.643029051 0.125794606
A 16|CD2 5.409168243 5.409168051 0.125794606
A 16|CE1 32.832393646 32.832392124 0.125794606
A 16|CE2 5.786552429 5.786551869 0.125794606
A 16|CG 3.144865513 3.144865146 0.125794606
A 16|CZ 15.221148491 15.221147306 0.125794606
A 16|N 0.000000000 0.000000000 0.113915459
A 16|O 0.000000000 0.000000000 0.111610315
A 17|C 1.761124611 1.761124482 0.125794606
A 17|CA 1.383740783 1.383740664 0.125794606
A 17|CB 31.574449539 31.574446065 0.125794606
A 17|CD 16.856477737 16.856477182 0.125794606
A 17|CG 31.574449539 31.574446065 0.125794606
A 17|N 0.000000000 0.000000000 0.113915459
A 17|O 9.933318138 9.933318036 0.111610315
A 18|C 0.000000000 0.000000000 0.125794606
A 18|CA 3.899633169 3.899632781 0.125794606
A 18|CB 10.063569069 10.063568467 0.125794606
A 18|CD1 51.324199677 51.324199182 0.125794606
A 18|CG1 12.831049919 12.831049795 0.125794606
A 18|CG2 33.335571289 33.335570547 0.125794606
A 18|N 3.645295382 3.645294676 0.113915459
A 18|O 0.000000000 0.000000000 0.111610315
A 19|C 0.000000000 0.000000000 0.125794606
A 19|CA 1.635329962 1.635329876 0.125794606
A 19|CB 15.472737312 15.472736518 0.125794606
A 19|N 0.227830961 0.227830917 0.113915459
A 19|O 23.549776077 23.549776466 0.111610315
A 20|C 2.390097618 2.390097511 0.125794606
A 20|CA 3.899633169 3.899632781 0.125794606
A 20|CB 14.843765259 14.843763489 0.125794606
A 20|CD 18.114423752 18.114423241 0.125794606
A 20|CE 27.045843124 27.045840255 0.125794606
A 20|CG 8.176650047 8.176649379 0.125794606
A 20|N 0.000000000 0.000000000 0.113915459
A 20|NZ 44.313121796 44.313113402 0.113915459
A 20|O 28.683849335 28.683850957 0.111610315
A 21|C 0.000000000 0.000000000 0.125794606
A 21|CA 13.837407112 13.837406642 0.125794606
A 21|N 0.113915481 0.113915459 0.113915459
A 21|O 18.304092407 18.304091661 0.111610315
A 22|C 0.503178477 0.503178423 0.125794606
A 22|CA 1.006356955 1.006356847 0.125794606
A 22|CB 21.762468338 21.762466810 0.125794606
A 22|CD 5.660757542 5.660757263 0.125794606
A 22|CG 30.316501617 30.316500007 0.125794606
A 22|N 5.581858158 5.581857472 0.113915459
A 22|O 31.808938980 31.808939777 0.111610315
A 22|OE1 43.528022766 43.528022853 0.111610315
A 22|OE2 40.960987091 40.960985607 0.111610315
A 23|C 1.383740783 1.383740664 0.125794606
A 23|CA 5.409168243 5.409168051 0.125794606
A 23|CB 20.252933502 20.252931540 0.125794606
A 23|CD 25.787895203 25.787894197 0.125794606
A 23|CG 18.869192123 18.869190876 0.125794606
A 23|CZ 10.189363480 10.189363073 0.125794606
A 23|N 2.620055914 2.620055548 0.113915459
A 23|NE 12.075040817 12.075038613 0.113915459
A 23|NH1 47.844497681 47.844492619 0.113915459
A 23|NH2 55.135089874 55.135081970 0.113915459
A 23|O 17.411209106 17.411209141 0.111610315
A 24|C 0.503178477 0.503178423 0.125794606
A 24|CA 0.125794619 0.125794606 0.125794606
A 24|CB 17.108068466 17.108066394 0.125794606
A 24|CD 0.125794619 0.125794606 0.125794606
A 24|CG 0.125794619 0.125794606 0.125794606
A 24|N 2.278309584 2.278309172 0.113915459
A 24|NE2 21.416109085 21.302190761 0.113915459
A 24|O 13.839678764 13.839679061 0.111610315
A 24|OE1 24.889099121 24.889100246 0.111610315
A 25|C 1.257946134 1.257946058 0.125794606
A 25|CA 0.000000000 0.000000000 0.125794606
A 25|CB 28.303787231 28.303786313 0.125794606
A 25|N 4.100956917 4.100956510 0.113915459
A 25|O 29.465124130 29.465123162 0.111610315
A 25|OG 38.951999664 38.951999937 0.111610315
A 26|C 0.880562305 0.880562241 0.125794606
A 26|CA 4.025427818 4.025427387 0.125794606
A 26|CB 32.580802917 32.580802912 0.125794606
A 26|CD 30.442296982 30.442294613 0.125794606
A 26|CG 36.103054047 36.103051875 0.125794606
A 26|N 0.455661923 0.455661834 0.113915459
A 26|O 20.089857101 20.089856701 0.111610315
A 27|C 4.654400826 4.654400416 0.125794606
A 27|CA 6.667114735 6.667114109 0.125794606
A 27|CB 8.302444458 8.302443985 0.125794606
A 27|CG1 34.216136932 34.216132788 0.125794606
A 27|CG2 30.945474625 30.945473036 0.125794606
A 27|N 2.506140471 2.506140090 0.113915459
A 27|O 19.085363388 19.085363866 0.111610315
A 28|C 0.000000000 0.000000000 0.125794606
A 28|CA 4.654400826 4.654400416 0.125794606
A 28|CB 26.039484024 26.039483408 0.125794606
A 28|CG 5.031784534 5.031784233 0.125794606
A 28|N 8.087998390 8.087997562 0.113915459
A 28|O 18.750534058 18.750532921 0.111610315
A 28|OD1 31.697330475 31.697329462 0.111610315
A 28|OD2 36.831401825 36.831403952 0.111610315
A 29|C 0.000000000 0.000000000 0.125794606
A 29|CA 2.767481565 2.767481328 0.125794606
A 29|CB 8.050855637 8.050854774 0.125794606
A 29|CD1 41.638015747 41.638014532 0.125794606
A 29|CG1 26.039484024 26.039483408 0.125794606
A 29|CG2 26.668458939 26.668456438 0.125794606
A 29|N 3.645295382 3.645294676 0.113915459
A 29|O 15.402223587 15.402223471 0.111610315
A 30|C 0.000000000 0.000000000 0.125794606
A 30|CA 1.635329962 1.635329876 0.125794606
A 30|CB 14.214791298 14.214790460 0.125794606
A 30|CG 5.157578945 5.157578839 0.125794606
A 30|N 4.442703724 4.442702886 0.113915459
A 30|O 2.455426931 2.455426930 0.111610315
A 30|OD1 26.898086548 26.898085917 0.111610315
A 30|OD2 13.951290131 13.951289376 0.111610315
A 31|C 0.377383828 0.377383818 0.125794606
A 31|CA 2.012713909 2.012713693 0.125794606
A 31|CB 12.076282501 12.076282160 0.125794606
A 31|CG2 44.657089233 44.657085072 0.125794606
A 31|N 0.911323845 0.911323669 0.113915459
A 31|O 20.536296844 20.536297961 0.111610315
A 31|OG1 20.089857101 20.089856701 0.111610315
A 32|C 0.000000000 0.000000000 0.125794606
A 32|CA 2.641686916 2.641686723 0.125794606
A 32|CB 15.724327087 15.724325730 0.125794606
A 32|CD2 22.643030167 22.643029051 0.125794606
A 32|CE1 42.518581390 42.518576773 0.125794606
A 32|CG 4.151222229 4.151221993 0.125794606
A 32|N 0.000000000 0.000000000 0.113915459
A 32|ND1 21.074363708 21.074359844 0.113915459
A 32|NE2 23.352672577 23.352669016 0.113915459
A 32|O 32.366989136 32.366991352 0.111610315
A 33|C 1.509535313 1.509535270 0.125794606
A 33|CA 3.773838282 3.773838175 0.125794606
A 33|CB 10.315157890 10.315157679 0.125794606
A 33|CG2 44.657089233 44.657085072 0.125794606
A 33|N 0.000000000 0.000000000 0.113915459
A 33|O 29.241901398 29.241902532 0.111610315
A 33|OG1 19.978246689 19.978246386 0.111610315
A 34|C 0.125794619 0.125794606 0.125794606
A 34|CA 8.050855637 8.050854774 0.125794606
A 34|CB 34.845108032 34.845105817 0.125794606
A 34|N 0.000000000 0.000000000 0.113915459
A 34|O 21.094348907 21.094349536 0.111610315
A 35|C 0.880562305 0.880562241 0.125794606
A 35|CA 2.390097618 2.390097511 0.125794606
A 35|CB 23.020414352 23.020412868 0.125794606
A 35|CD 24.404153824 24.404153532 0.125794606
A 35|CE 32.958187103 32.958186729 0.125794606
A 35|CG 12.202076912 12.202076766 0.125794606
A 35|N 6.493182659 6.493181141 0.113915459
A 35|NZ 52.628952026 52.628941881 0.113915459
A 35|O 21.317569733 21.317570166 0.111610315
A 36|C 0.000000000 0.000000000 0.125794606
A 36|CA 6.415524960 6.415524898 0.125794606
A 36|CB 26.416868210 26.416867226 0.125794606
A 36|CD1 21.510877609 21.510877598 0.125794606
A 36|CD2 21.259290695 21.259288387 0.125794606
A 36|CE1 23.272003174 23.272002080 0.125794606
A 36|CE2 19.749753952 19.749753116 0.125794606
A 36|CG 3.522249222 3.522248963 0.125794606
A 36|CZ 3.899633169 3.899632781 0.125794606
A 36|N 5.240111828 5.240111096 0.113915459
A 36|O 7.924332619 7.924332365 0.111610315
A 36|OH 35.045639038 35.045638912 0.111610315
A 37|C 0.000000000 0.000000000 0.125794606
A 37|CA 1.006356955 1.006356847 0.125794606
A 37|CB 4.277017117 4.277016598 0.125794606
A 37|CG 4.528605938 4.528605810 0.125794606
A 37|N 1.936563134 1.936562796 0.113915459
A 37|O 5.245684624 5.245684805 0.111610315
A 37|OD1 6.026957035 6.026957010 0.111610315
A 37|OD2 40.402935028 40.402934032 0.111610315
A 38|C 0.377383828 0.377383818 0.125794606
A 38|CA 1.383740783 1.383740664 0.125794606
A 38|CB 16.730684280 16.730682576 0.125794606
A 38|CD 13.208434105 13.208433613 0.125794606
A 38|CG 31.322856903 31.322856854 0.125794606
A 38|N 0.000000000 0.000000000 0.113915459
A 38|O 31.808938980 31.808939777 0.111610315
A 39|C 1.006356955 1.006356847 0.125794606
A 39|CA 7.170292854 7.170292533 0.125794606
A 39|CB 27.926403046 28.052197102 0.125794606
A 39|N 0.000000000 0.000000000 0.113915459
A 39|O 11.049421310 11.049421186 0.111610315
A 39|OG 33.148262024 33.148263557 0.111610315
A 40|C 0.125794619 0.125794606 0.125794606
A 40|CA 1.635329962 1.635329876 0.125794606
A 40|CB 7.170292854 7.170292533 0.125794606
A 40|CD1 33.712955475 33.712954364 0.125794606
A 40|CD2 41.512222290 41.512219926 0.125794606
A 40|CG 13.334229469 13.334228219 0.125794606
A 40|N 0.000000000 0.000000000 0.113915459
A 40|O 24.331048965 24.331048671 0.111610315
A 41|C 0.880562305 0.880562241 0.125794606
A 41|CA 1.761124611 1.761124482 0.125794606
A 41|CB 14.088996887 14.088995854 0.125794606
A 41|CD 14.843765259 14.843763489 0.125794606
A 41|CE 30.819681168 30.819678430 0.125794606
A 41|CG 29.435937881 29.435937766 0.125794606
A 41|N 3.873126268 3.873125593 0.113915459
A 41|NZ 50.806301117 50.806294543 0.113915459
A 41|O 23.549776077 23.549776466 0.111610315
A 42|C 0.000000000 0.000000000 0.125794606
A 42|CA 7.799266338 7.799265562 0.125794606
A 42|CB 25.913692474 25.913688803 0.125794606
A 42|CD 25.033128738 25.033126562 0.125794606
A 42|CG 41.134838104 41.134836109 0.125794606
A 42|N 0.341746449 0.341746376 0.113915459
A 42|O 18.862142563 18.862143236 0.111610315
A 43|C 0.000000000 0.000000000 0.125794606
A 43|CA 1.257946134 1.257946058 0.125794606
A 43|CB 6.541319847 6.541319504 0.125794606
A 43|CD1 54.846454620 54.846448145 0.125794606
A 43|CD2 54.217475891 54.217475116 0.125794606
A 43|CG 10.315157890 10.315157679 0.125794606
A 43|N 6.379266739 6.379265683 0.113915459
A 43|O 26.451644897 26.451644657 0.111610315
A 44|C 0.000000000 0.000000000 0.125794606
A 44|CA 4.277017117 4.277016598 0.125794606
A 44|CB 31.322856903 31.322856854 0.125794606
A 44|N 2.392225027 2.392224631 0.113915459
A 44|O 29.911561966 29.911564422 0.111610315
A 44|OG 39.398441315 39.398441197 0.111610315
A 45|C 0.000000000 0.000000000 0.125794606
A 45|CA 2.012713909 2.012713693 0.125794606
A 45|CB 8.679827690 8.679827803 0.125794606
A 45|CG1 13.711613655 13.711612036 0.125794606
A 45|CG2 33.461368561 33.461365153 0.125794606
A 45|N 3.075717926 3.075717383 0.113915459
A 45|O 29.576734543 29.576733477 0.111610315
A 46|C 0.000000000 0.000000000 0.125794606
A 46|CA 3.773838282 3.773838175 0.125794606
A 46|CB 23.523593903 23.523591292 0.125794606
A 46|N 4.556619167 4.556618345 0.113915459
A 46|O 21.764011383 21.764011426 0.111610315
A 46|OG 38.282337189 38.282338047 0.111610315
A 47|C 2.264302969 2.264302905 0.125794606
A 47|CA 0.000000000 0.000000000 0.125794606
A 47|CB 16.730684280 16.730682576 0.125794606
A 47|CD1 6.163936138 6.163935686 0.125794606
A 47|CD2 25.536308289 25.536304985 0.125794606
A 47|CE1 25.913692474 25.913688803 0.125794606
A 47|CE2 27.297431946 27.297429467 0.125794606
A 47|CG 1.635329962 1.635329876 0.125794606
A 47|CZ 3.648043871 3.648043569 0.125794606
A 47|N 4.556619167 4.556618345 0.113915459
A 47|O 15.067392349 15.067392526 0.111610315
A 47|OH 50.782691956 50.782693328 0.111610315
A 48|C 0.000000000 0.000000000 0.125794606
A 48|CA 9.560390472 9.560390044 0.125794606
A 48|CB 30.316501617 30.316500007 0.125794606
A 48|CG 5.283373833 5.283373445 0.125794606
A 48|N 3.873126268 3.873125593 0.113915459
A 48|O 35.045639038 35.045638912 0.111610315
A 48|OD1 18.638921738 18.638922606 0.111610315
A 48|OD2 30.804447174 30.804446942 0.111610315
A 49|C 2.767481565 2.767481328 0.125794606
A 49|CA 6.415524960 6.415524898 0.125794606
A 49|CB 17.485450745 17.485450211 0.125794606
A 49|CD 5.534963131 5.534962657 0.125794606
A 49|CG 5.031784534 5.031784233 0.125794606
A 49|N 0.000000000 0.000000000 0.113915459
A 49|NE2 54.109851837 54.109842843 0.113915459
A 49|O 20.089857101 20.089856701 0.111610315
A 49|OE1 40.737766266 40.737764977 0.111610315
A 50|C 0.000000000 0.000000000 0.125794606
A 50|CA 8.176650047 8.176649379 0.125794606
A 50|CB 40.128482819 40.128479262 0.125794606
A 50|N 0.911323845 0.911323669 0.113915459
A 50|O 29.465124130 29.465123162 0.111610315
A 51|C 1.132151484 1.132151453 0.125794606
A 51|CA 2.515892267 2.515892117 0.125794606
A 51|CB 10.189363480 10.189363073 0.125794606
A 51|CG2 37.612590790 37.612587145 0.125794606
A 51|N 7.062759399 7.062758434 0.113915459
A 51|O 23.438165665 23.438166151 0.111610315
A 51|OG1 29.688343048 29.688343792 0.111610315
A 52|C 0.125794619 0.125794606 0.125794606
A 52|CA 6.918703556 6.918703321 0.125794606
A 52|CB 34.467723846 34.467721999 0.125794606
A 52|N 5.354027271 5.354026555 0.113915459
A 52|O 20.871128082 20.871128906 0.111610315
A 52|OG 44.309295654 44.309295058 0.111610315
A 53|C 1.761124611 1.761124482 0.125794606
A 53|CA 1.006356955 1.006356847 0.125794606
A 53|CB 11.321515083 11.321514525 0.125794606
A 53|CD1 61.261974335 61.261973043 0.125794606
A 53|CD2 39.499507904 39.499506233 0.125794606
A 53|CG 0.880562305 0.880562241 0.125794606
A 53|N 4.784450054 4.784449262 0.113915459
A 53|O 40.179714203 40.179713402 0.111610315
A 54|C 3.522249222 3.522248963 0.125794606
A 54|CA 5.660757542 5.660757263 0.125794606
A 54|CB 11.321515083 11.321514525 0.125794606
A 54|CD 18.366012573 18.366012452 0.125794606
A 54|CG 11.195720673 11.195719920 0.125794606
A 54|CZ 6.667114735 6.667114109 0.125794606
A 54|N 3.531379700 3.531379217 0.113915459
A 54|NE 12.758533478 12.758531365 0.113915459
A 54|NH1 33.718982697 33.718975750 0.113915459
A 54|NH2 47.616668701 47.616661702 0.113915459
A 54|O 33.817924500 33.817925447 0.111610315
A 55|C 0.628973067 0.628973029 0.125794606
A 55|CA 2.264302969 2.264302905 0.125794606
A 55|CB 8.554034233 8.554033197 0.125794606
A 55|CD1 64.532638550 64.532632795 0.125794606
A 55|CG1 16.730684280 16.730682576 0.125794606
A 55|CG2 45.915035248 45.915031131 0.125794606
A 55|N 4.100956917 4.100956510 0.113915459
A 55|O 20.647909164 20.647908276 0.111610315
A 56|C 2.264302969 2.264302905 0.125794606
A 56|CA 2.767481565 2.767481328 0.125794606
A 56|CB 6.541319847 6.541319504 0.125794606
A 56|CD1 34.467723846 34.467721999 0.125794606
A 56|CD2 34.341926575 34.341927394 0.125794606
A 56|CG 0.000000000 0.000000000 0.125794606
A 56|N 3.645295382 3.645294676 0.113915459
A 56|O 26.451644897 26.451644657 0.111610315
A 57|C 0.000000000 0.000000000 0.125794606
A 57|CA 4.905989647 4.905989628 0.125794606
A 57|CB 25.033128738 25.033126562 0.125794606
A 57|CG 7.799266338 7.799265562 0.125794606
A 57|N 8.315830231 8.315828479 0.113915459
A 57|ND2 53.654186249 53.654181008 0.113915459
A 57|O 22.991724014 22.991724891 0.111610315
A 57|OD1 25.670373917 25.670372452 0.111610315
A 58|C 17.988630295 17.988628635 0.125794606
A 58|CA 4.528605938 4.528605810 0.125794606
A 58|CB 13.082639694 13.082639007 0.125794606
A 58|CG 4.277017117 4.277016598 0.125794606
A 58|N 1.366985798 1.366985503 0.113915459
A 58|ND2 52.628952026 52.628941881 0.113915459
A 58|O 44.309295654 44.309295058 0.111610315
A 58|OD1 34.375976562 34.375977022 0.111610315
R 0 A 4 HIS 183.470397949 183.470382798 1.208124326
R 1 A 5 TRP 138.202728271 138.076939824 1.723181896
R 2 A 6 GLY 10.440953255 10.440952285 0.477114985
R 3 A 7 TYR 171.654510498 171.528724428 1.469287541
R 4 A 8 GLY 31.102205276 31.102204476 0.477114985
R 5 A 9 LYS 162.909759521 162.909749275 1.094208867
R 6 A 10 HIS 148.992904663 148.992890446 1.208124326
R 7 A 11 ASN 50.786972046 50.786963276 0.954229971
R 8 A 12 GLY 0.000000000 0.000000000 0.477114985
R 9 A 13 PRO 65.713333130 65.713337562 0.854498803
R 10 A 14 GLU 117.062103271 117.062100071 1.077719433
R 11 A 15 HIS 53.183540344 53.183539013 1.208124326
R 12 A 16 TRP 77.363685608 77.363682590 1.723181896
R 13 A 17 HIS 68.048927307 68.048920586 1.208124326
R 14 A 18 LYS 129.976440430 129.976421707 1.094208867
R 15 A 19 ASP 104.476570129 104.476574904 0.951924827
R 16 A 20 PHE 96.358673096 96.358668072 1.357677226
R 17 A 21 PRO 93.083557129 93.083552494 0.854498803
R 18 A 22 ILE 115.099319458 115.099315448 0.980293409
R 19 A 23 ALA 40.885673523 40.885673778 0.602909591
R 20 A 24 LYS 147.467391968 147.467371014 1.094208867
R 21 A 25 GLY 32.255416870 32.255413762 0.477114985
R 22 A 26 GLU 181.129074097 181.129065058 1.077719433
R 23 A 27 ARG 216.978179932 216.978166292 1.322039784
R 24 A 28 GLN 80.411827087 80.297907876 1.080024576
R 25 A 29 SER 102.079818726 102.079811981 0.714519906
R 26 A 30 PRO 124.577659607 124.577657563 0.854498803
R 27 A 31 VAL 106.377067566 106.377068290 0.854498803
R 28 A 32 ASP 131.092941284 131.092931955 0.951924827
R 29 A 33 ILE 124.211814880 124.211808627 0.980293409
R 30 A 34 ASP 68.755203247 68.755204283 0.951924827
R 31 A 35 THR 100.660949707 100.660943075 0.840314512
R 32 A 36 HIS 164.472869873 164.472860481 1.208124326
R 33 A 37 THR 109.475769043 109.475765114 0.840314512
R 34 A 38 ALA 64.116104126 64.116104733 0.602909591
R 35 A 39 LYS 176.295196533 176.295182836 1.094208867
R 36 A 40 TYR 174.256286621 174.256277423 1.469287541
R 37 A 41 ASP 63.424118042 63.424117900 0.951924827
R 38 A 42 PRO 94.832046509 94.832037301 0.854498803
R 39 A 43 SER 80.300735474 80.426531224 0.714519906
R 40 A 44 LEU 121.821868896 121.821868195 0.980293409
R 41 A 45 LYS 170.059265137 170.059258863 1.094208867
R 42 A 46 PRO 119.084808350 119.084806647 0.854498803
R 43 A 47 LEU 160.009277344 160.009256841 0.980293409
R 44 A 48 SER 107.302093506 107.302103702 0.714519906
R 45 A 49 VAL 90.517974854 90.517969545 0.854498803
R 46 A 50 SER 91.900405884 91.900397285 0.714519906
R 47 A 51 TYR 179.596435547 179.596422065 1.469287541
R 48 A 52 ASP 133.522399902 133.522397549 0.951924827
R 49 A 53 GLN 152.172683716 152.172667849 1.080024576
R 50 A 54 ALA 78.681579590 78.681575472 0.602909591
R 51 A 55 THR 111.639266968 111.639262165 0.840314512
R 52 A 56 SER 112.046676636 112.046670445 0.714519906
R 53 A 57 LEU 160.695205688 160.695200035 0.980293409
R 54 A 58 ARG 188.176849365 188.176840714 1.322039784
R 55 A 59 ILE 163.374542236 163.374520419 0.980293409
R 56 A 60 LEU 110.479698181 110.479692462 0.980293409
R 57 A 61 ASN 148.370498657 148.370488581 0.954229971
R 58 A 62 ASN 172.558105469 172.558089514 0.954229971
T sasa 6773.992187500 6773.752308168 57.959728504
T rg 18.586133881
T rg_mass 18.613708037
T mass 6281.800250000
T center -5.643645096 -0.941492700 20.436008389
T com -5.693928990 -0.938039445 20.462714404
#sg_bonds_recorded 0
D 0 chi1 -132.624588013 1 1
D 0 chi2 -44.511253357 1 1
D 0 omega -167.314880371 1 1
D 0 psi -167.453231812 1 1
D 1 chi1 79.282020569 1 1
D 1 chi2 -89.675598145 1 1
D 1 omega 177.669174194 1 1
D 1 phi -64.211303711 1 1
D 1 psi 158.789321899 1 1
D 2 omega -176.321533203 1 1
D 2 phi -175.039291382 1 1
D 2 psi -149.540954590 1 1
D 3 chi1 -60.572593689 1 1
D 3 chi2 -82.916694641 1 1
D 3 omega -177.459991455 1 1
D 3 phi -127.640434265 1 1
D 3 psi 20.490098953 1 1
D 4 omega 179.046508789 1 1
D 4 phi -94.204460144 1 1
D 4 psi 169.151062012 1 1
D 5 chi1 178.745864868 1 1
D 5 chi2 -179.153411865 1 1
D 5 chi3 -78.665115356 1 1
D 5 chi4 -71.672645569 1 1
D 5 omega -171.773544312 1 1
D 5 phi -47.800575256 1 1
D 5 psi -40.477241516 1 1
D 6 chi1 -63.681854248 1 1
D 6 chi2 103.345115662 1 1
D 6 omega -173.478698730 1 1
D 6 phi -87.411949158 1 1
D 6 psi -17.912305832 1 1
D 7 chi1 59.784442902 1 1
D 7 chi2 -2.433247328 1 1
D 7 omega -178.454971313 1 1
D 7 phi -140.339157104 1 1
D 7 psi 22.454387665 1 1
D 8 omega -177.411712646 1 1
D 8 phi -79.104721069 1 1
D 8 psi -174.600234985 1 1
D 9 chi1 -32.583908081 1 1
D 9 chi2 41.765026093 1 1
D 9 omega 179.371444702 1 1
D 9 phi -43.575725555 1 1
D 9 psi -46.565696716 1 1
D 10 chi1 -18.472808838 1 1
D 10 chi2 66.986007690 1 1
D 10 chi3 46.121265411 1 1
D 10 omega -176.979675293 1 1
D 10 phi -56.230056763 1 1
D 10 psi -13.607089043 1 1
D 11 chi1 -67.659965515 1 1
D 11 chi2 -88.278274536 1 1
D 11 omega -169.331146240 1 1
D 11 phi -110.891410828 1 1
D 11 psi -19.088590622 1 1
D 12 chi1 -65.233108521 1 1
D 12 chi2 -11.688142776 1 1
D 12 omega -177.816345215 1 1
D 12 phi -59.135841370 1 1
D 12 psi -31.880500793 1 1
D 13 chi1 74.459770203 1 1
D 13 chi2 93.383918762 1 1
D 13 omega -178.320846558 1 1
D 13 phi -58.184444427 1 1
D 13 psi -23.788347244 1 1
D 14 chi1 -75.783325195 1 1
D 14 chi2 179.933425903 1 1
D 14 chi3 -71.125762939 1 1
D 14 chi4 177.369415283 1 1
D 14 omega 178.363311768 1 1
D 14 phi -69.746986389 1 1
D 14 psi -24.866704941 1 1
D 15 chi1 -76.795677185 1 1
D 15 chi2 -64.895317078 1 1
D 15 omega 177.671539307 1 1
D 15 phi -114.651496887 1 1
D 15 psi -22.801946640 1 1
D 16 chi1 -52.634288788 1 1
D 16 chi2 -79.915588379 1 1
D 16 omega -179.049224854 1 1
D 16 phi -126.049385071 1 1
D 16 psi 85.938163757 1 1
D 17 chi1 -30.305137634 1 1
D 17 chi2 43.466743469 1 1
D 17 omega 178.841583252 1 1
D 17 phi -55.111389160 1 1
D 17 psi -27.488273621 1 1
D 18 chi1 -173.463500977 1 1
D 18 chi2 71.063232422 1 1
D 18 omega 176.024993896 1 1
D 18 phi -60.223140717 1 1
D 18 psi -12.146770477 1 1
D 19 omega -178.137649536 1 1
D 19 phi -55.639999390 1 1
D 19 psi -21.157205582 1 1
D 20 chi1 -54.709228516 1 1
D 20 chi2 -77.813796997 1 1
D 20 chi3 -127.143539429 1 1
D 20 chi4 -157.492324829 1 1
D 20 omega -173.914108276 1 1
D 20 phi -104.053291321 1 1
D 20 psi 13.064004898 1 1
D 21 omega -174.697830200 1 1
D 21 phi -78.337715149 1 1
D 21 psi -172.717041016 1 1
D 22 chi1 -71.137290955 1 1
D 22 chi2 -56.920055389 1 1
D 22 chi3 -59.500614166 1 1
D 22 omega 176.007980347 1 1
D 22 phi -80.597335815 1 1
D 22 psi -21.938215256 1 1
D 23 chi1 47.441097260 1 1
D 23 chi2 170.647369385 1 1
D 23 chi3 -78.060211182 1 1
D 23 chi4 -153.465377808 1 1
D 23 chi5 0.168990910 1 1
D 23 omega 178.581756592 1 1
D 23 phi -138.189697266 1 1
D 23 psi 60.412773132 1 1
D 24 chi1 -73.659286499 1 1
D 24 chi2 -69.561492920 1 1
D 24 chi3 -67.246101379 1 1
D 24 omega 178.351242065 1 1
D 24 phi -83.930358887 1 1
D 24 psi 146.529266357 1 1
D 25 chi1 -69.671409607 1 1
D 25 omega -2.343732357 1 1
D 25 phi -115.472099304 1 1
D 25 psi 158.945388794 1 1
D 26 chi1 44.398902893 1 1
D 26 chi2 -47.028423309 1 1
D 26 omega 177.844070435 1 1
D 26 phi -79.438865662 1 1
D 26 psi 179.376205444 1 1
D 27 chi1 -59.094306946 1 1
D 27 omega 176.219757080 1 1
D 27 phi -140.088531494 1 1
D 27 psi 171.542068481 1 1
D 28 chi1 175.079986572 1 1
D 28 chi2 38.882343292 1 1
D 28 omega 172.413192749 1 1
D 28 phi -88.752700806 1 1
D 28 psi 129.993896484 1 1
D 29 chi1 -76.619667053 1 1
D 29 chi2 74.481285095 1 1
D 29 omega 172.122146606 1 1
D 29 phi -88.201690674 1 1
D 29 psi 106.002700806 1 1
D 30 chi1 177.962326050 1 1
D 30 chi2 42.870212555 1 1
D 30 omega -171.844558716 1 1
D 30 phi -85.652069092 1 1
D 30 psi 112.443840027 1 1
D 31 chi1 58.249446869 1 1
D 31 omega -178.126754761 1 1
D 31 phi -64.183433533 1 1
D 31 psi -33.796127319 1 1
D 32 chi1 -67.565399170 1 1
D 32 chi2 -61.154121399 1 1
D 32 omega 179.235794067 1 1
D 32 phi -74.919975281 1 1
D 32 psi -20.333269119 1 1
D 33 chi1 57.012348175 1 1
D 33 omega -178.360061646 1 1
D 33 phi -112.454353333 1 1
D 33 psi 9.081465721 1 1
D 34 omega -174.064300537 1 1
D 34 phi -80.622100830 1 1
D 34 psi 138.685592651 1 1
D 35 chi1 178.586715698 1 1
D 35 chi2 71.629272461 1 1
D 35 chi3 172.516418457 1 1
D 35 chi4 -63.345821381 1 1
D 35 omega 172.089294434 1 1
D 35 phi -87.427436829 1 1
D 35 psi 119.461341858 1 1
D 36 chi1 165.619094849 1 1
D 36 chi2 62.182163239 1 1
D 36 omega -179.095596313 1 1
D 36 phi -66.224357605 1 1
D 36 psi 124.192298889 1 1
D 37 chi1 -168.870269775 1 1
D 37 chi2 -24.869604111 1 1
D 37 omega 177.260879517 1 1
D 37 phi -113.330375671 1 1
D 37 psi 119.863815308 1 1
D 38 chi1 39.062221527 1 1
D 38 chi2 -42.148788452 1 1
D 38 omega 174.510513306 1 1
D 38 phi -87.108032227 1 1
D 38 psi -0.848938644 1 1
D 39 chi1 -31.128101349 1 1
D 39 omega -176.493408203 1 1
D 39 phi -88.963630676 1 1
D 39 psi -0.646702647 1 1
D 40 chi1 -111.399673462 1 1
D 40 chi2 38.674896240 1 1
D 40 omega 175.605377197 1 1
D 40 phi -78.901046753 1 1
D 40 psi 127.574645996 1 1
D 41 chi1 -67.435997009 1 1
D 41 chi2 81.781509399 1 1
D 41 chi3 -174.968612671 1 1
D 41 chi4 -168.597198486 1 1
D 41 omega 168.223266602 1 1
D 41 phi -80.972579956 1 1
D 41 psi 161.983764648 1 1
D 42 chi1 -21.928314209 1 1
D 42 chi2 36.173141479 1 1
D 42 omega 174.253723145 1 1
D 42 phi -64.127990723 1 1
D 42 psi 155.845291138 1 1
D 43 chi1 -75.489562988 1 1
D 43 chi2 175.728591919 1 1
D 43 omega 170.957244873 1 1
D 43 phi -73.498275757 1 1
D 43 psi 149.400329590 1 1
D 44 chi1 31.169775009 1 1
D 44 omega -179.710235596 1 1
D 44 phi -130.116729736 1 1
D 44 psi 113.317123413 1 1
D 45 chi1 -177.489639282 1 1
D 45 omega 175.797714233 1 1
D 45 phi -107.825103760 1 1
D 45 psi 116.887832642 1 1
D 46 chi1 -55.613800049 1 1
D 46 omega -179.529129028 1 1
D 46 phi -114.319427490 1 1
D 46 psi 87.422370911 1 1
D 47 chi1 -75.482521057 1 1
D 47 chi2 -1.766012907 1 1
D 47 omega -177.805297852 1 1
D 47 phi -103.389312744 1 1
D 47 psi 10.314529419 1 1
D 48 chi1 69.644119263 1 1
D 48 chi2 -72.424575806 1 1
D 48 omega -178.767120361 1 1
D 48 phi -61.312786102 1 1
D 48 psi -39.977176666 1 1
D 49 chi1 39.849704742 1 1
D 49 chi2 -179.085754395 1 1
D 49 chi3 46.074832916 1 1
D 49 omega 178.912185669 1 1
D 49 phi -103.418785095 1 1
D 49 psi 29.260978699 1 1
D 50 omega -179.383224487 1 1
D 50 phi -72.198654175 1 1
D 50 psi 138.897705078 1 1
D 51 chi1 -59.213233948 1 1
D 51 omega 175.848983765 1 1
D 51 phi -114.909950256 1 1
D 51 psi 99.772888184 1 1
D 52 chi1 55.206977844 1 1
D 52 omega -178.428283691 1 1
D 52 phi -80.076690674 1 1
D 52 psi 149.757705688 1 1
D 53 chi1 -60.758716583 1 1
D 53 chi2 165.145629883 1 1
D 53 omega -162.136093140 1 1
D 53 phi -119.283798218 1 1
D 53 psi -46.004577637 1 1
D 54 chi1 162.077728271 1 1
D 54 chi2 -140.840499878 1 1
D 54 chi3 -133.767166138 1 1
D 54 chi4 -151.046295166 1 1
D 54 chi5 -1.225842834 1 1
D 54 omega 172.148056030 1 1
D 54 phi -155.827255249 1 1
D 54 psi 145.976959229 1 1
D 55 chi1 -175.433761597 1 1
D 55 chi2 164.705078125 1 1
D 55 omega -171.679016113 1 1
D 55 phi -112.783912659 1 1
D 55 psi 147.563796997 1 1
D 56 chi1 172.326339722 1 1
D 56 chi2 82.840972900 1 1
D 56 omega 171.086959839 1 1
D 56 phi -146.390090942 1 1
D 56 psi 135.660491943 1 1
D 57 chi1 179.207763672 1 1
D 57 chi2 -29.761365891 1 1
D 57 omega -177.676147461 1 1
D 57 phi -94.751182556 1 1
D 57 psi 118.457794189 1 1
D 58 chi1 64.968734741 1 1
D 58 chi2 15.253877640 1 1
D 58 phi -104.004432678 1 1
C 0 3 6.709190369
C 0 4 7.443051338
C 0 6 6.524157524
C 0 7 3.097477198
C 0 8 6.647605896
C 0 12 6.820745945
C 0 15 4.719167709
C 0 16 5.009184837
C 1 4 6.390457153
C 1 6 7.248254299
C 1 7 3.691992760
C 1 8 5.855645657
C 1 9 6.876442909
C 1 11 7.136080265
C 1 12 3.716845036
C 1 15 6.319734573
C 1 16 4.460300922
C 1 58 6.920938969
C 2 5 6.972016335
C 2 6 6.849927902
C 2 7 2.841982365
C 2 8 3.319469690
C 2 9 4.241190434
C 2 10 6.829946518
C 2 11 7.335543156
C 2 12 3.111635685
C 2 16 7.694169044
C 3 6 6.062930107
C 3 7 3.640586138
C 3 8 3.916070938
C 3 9 4.443409920
C 3 10 5.898656845
C 3 11 7.782931328
C 3 12 3.732030630
C 3 58 7.735536575
C 4 7 2.835152626
C 4 8 2.700192690
C 4 9 5.387103081
C 4 10 4.369983196
C 4 11 4.974724293
C 4 12 6.822564125
C 5 8 4.252713203
C 5 9 6.784077168
C 5 10 3.619512081
C 5 11 2.920453072
C 5 14 7.765930176
C 6 9 7.237522125
C 6 10 5.515460491
C 6 11 3.256097794
C 6 12 7.325423241
C 6 14 5.425447941
C 7 10 5.143490791
C 7 11 3.879231215
C 7 12 3.231075764
C 7 14 7.045774937
C 8 11 2.856502771
C 8 12 3.245790482
C 8 13 6.203956604
C 8 14 7.015197754
C 9 12 2.892689228
C 9 13 4.316490650
C 9 14 6.640586853
C 9 16 7.641788006
C 9 19 5.758559227
C 9 20 7.922826767
C 10 13 3.286257267
C 10 14 5.206697464
C 10 19 7.641582489
C 10 20 6.573261738
C 11 14 2.912560463
C 11 15 4.323059082
C 11 16 5.863571167
C 11 17 7.593729973
C 11 19 6.759875298
C 12 15 2.896175861
C 12 16 2.818660975
C 12 17 4.800007343
C 12 18 6.670838356
C 12 19 4.543346405
C 12 20 7.384700775
C 12 24 6.719498158
C 12 25 6.679377556
C 12 26 7.296464920
C 13 16 3.354664326
C 13 17 3.401811600
C 13 18 5.543190002
C 13 19 3.740883112
C 13 20 4.002089977
C 13 21 7.801614761
C 14 17 4.984636784
C 14 18 7.463104725
C 14 19 6.174236298
C 14 20 7.063403606
C 15 18 6.315598011
C 15 19 7.263423920
C 16 19 2.990485191
C 16 20 5.007434845
C 16 21 7.066669464
C 16 24 6.584837437
C 17 20 3.098202944
C 17 21 4.478617668
C 17 22 7.725911140
C 17 24 6.742978096
C 18 21 2.865774393
C 18 22 5.420203209
C 18 23 6.465449333
C 18 24 3.116275072
C 18 25 7.569983006
C 19 22 6.777023792
C 19 23 7.613146782
C 19 24 3.536184072
C 19 25 7.196933746
C 20 23 6.601856232
C 20 24 4.596530914
C 21 24 3.839559078
C 21 25 7.277853489
C 22 25 7.296663284
C 22 27 7.731643677
C 23 26 7.438084602
C 23 27 6.565078735
C 24 27 3.754055262
C 24 28 7.793013573
C 25 28 7.963912487
C 26 29 6.947038174
C 27 30 6.728549957
C 28 31 6.607169151
C 28 33 7.266069412
C 28 34 7.919209480
C 29 32 6.170742512
C 29 33 6.533418655
C 29 34 5.116547585
C 30 33 2.785897017
C 30 34 3.295866489
C 30 35 6.415715694
C 31 34 3.594754696
C 31 35 6.109272003
C 31 36 7.224902153
C 32 35 6.501665115
C 32 36 7.914851189
C 33 36 6.587479591
C 34 37 6.678710938
C 35 38 6.576064110
C 35 40 5.727803230
C 36 39 5.932178497
C 36 40 5.900782585
C 37 40 3.540025711
C 37 41 6.442943573
C 38 41 5.992470741
C 39 42 7.071850777
C 40 43 7.138193130
C 41 44 6.809976101
C 42 45 6.883037567
C 43 46 7.251309395
C 44 47 6.475877285
C 45 48 6.008962631
C 46 49 5.064168930
C 46 50 5.613551140
C 47 50 3.385476589
C 47 51 6.440322876
C 48 51 6.722363949
C 49 52 6.828311920
C 50 53 7.375771523
C 51 54 6.531879902
C 52 55 7.252099991
C 53 56 7.951726437
C 54 57 7.609511375
C 55 58 7.318820000
B 4 7 -0.751182556 1
B 4 8 -1.387096405 1
B 7 2 -2.673408508 1
B 8 11 -2.590482712 1
B 8 12 -0.830615997 1
B 9 12 -1.146499634 1
B 9 13 -0.676392555 1
B 11 14 -2.468933105 1
B 12 15 -2.205116272 1
B 12 16 -2.841510773 1
B 16 19 -2.228746414 1
B 17 20 -2.110843658 1
B 18 21 -2.353939056 1
B 21 24 -0.555303574 1
B 28 30 -0.919357300 1
B 29 31 -0.887504578 1
B 30 33 -1.150875092 1
B 30 34 -0.673376083 1
B 31 34 -0.641185760 1
B 34 36 -0.602741241 1
B 37 40 -0.640245438 1
B 44 46 -0.554696083 1
B 45 47 -0.652878761 1
B 47 50 -1.307073593 1
B 50 52 -0.614478111 1
B 56 58 -0.713713646 1
X 0 _
X 1 _
X 2 _
X 3 S
X 4 S
X 5 T
X 6 T
X 7 T
X 8 S
X 9 H
X 10 H
X 11 H
X 12 H
X 13 T
X 14 T
X 15 T
X 16 _
X 17 G
X 18 G
X 19 G
X 20 G
X 21 S
X 22 T
X 23 T
X 24 _
X 25 S
X 26 _
X 27 _
X 28 _
X 29 _
X 30 _
X 31 G
X 32 G
X 33 G
X 34 S
X 35 _
X 36 _
X 37 _
X 38 T
X 39 T
X 40 _
X 41 _
X 42 _
X 43 _
X 44 _
X 45 _
X 46 _
X 47 _
X 48 T
X 49 T
X 50 _
X 51 _
X 52 _
X 53 _
X 54 _
X 55 _
X 56 _
X 57 _
X 58 _
#rings 13

== fold.pdb
#atoms 479
#residues 59
A 0|C 3.648043871 3.648043569 0.125794606
A 0|CA 10.566747665 10.566746890 0.125794606
A 0|CB 20.127138138 20.127136934 0.125794606
A 0|CD2 38.115768433 38.115765569 0.125794606
A 0|CE1 24.907333374 24.907331956 0.125794606
A 0|CG 3.648043871 3.648043569 0.125794606
A 0|N 44.427036285 44.427028860 0.113915459
A 0|ND1 4.328788280 4.328787427 0.113915459
A 0|NE2 27.339714050 27.339710068 0.113915459
A 0|O 6.361787796 6.361787955 0.111610315
A 1|C 0.000000000 0.000000000 0.125794606
A 1|CA 2.767481565 2.767481328 0.125794606
A 1|CB 4.025427818 4.025427387 0.125794606
A 1|CD1 9.811979294 9.811979255 0.125794606
A 1|CD2 1.886919141 1.886919088 0.125794606
A 1|CE2 6.163936138 6.163935686 0.125794606
A 1|CE3 0.880562305 0.880562241 0.125794606
A 1|CG 0.880562305 0.880562241 0.125794606
A 1|CH2 25.787895203 25.787894197 0.125794606
A 1|CZ2 33.587162018 33.587159759 0.125794606
A 1|CZ3 2.767481565 2.641686723 0.125794606
A 1|N 1.708732128 1.708731879 0.113915459
A 1|NE1 24.719657898 24.719654520 0.113915459
A 1|O 23.214944839 23.214945521 0.111610315
A 2|C 0.000000000 0.000000000 0.125794606
A 2|CA 10.440953255 10.440952285 0.125794606
A 2|N 0.000000000 0.000000000 0.113915459
A 2|O 0.000000000 0.000000000 0.111610315
A 3|C 2.641686916 2.515892117 0.125794606
A 3|CA 0.000000000 0.000000000 0.125794606
A 3|CB 20.378726959 20.378726146 0.125794606
A 3|CD1 13.585817337 13.585817430 0.125794606
A 3|CD2 20.001342773 20.001342328 0.125794606
A 3|CE1 16.101711273 16.101709547 0.125794606
A 3|CE2 21.385084152 21.385082992 0.125794606
A 3|CG 3.270659924 3.270659752 0.125794606
A 3|CZ 3.648043871 3.648043569 0.125794606
A 3|N 5.126196384 5.126195638 0.113915459
A 3|O 31.920549393 31.920550092 0.111610315
A 3|OH 33.594703674 33.594704817 0.111610315
A 4|C 1.509535313 1.509535270 0.125794606
A 4|CA 26.416868210 26.416867226 0.125794606
A 4|N 2.506140471 2.506140090 0.113915459
A 4|O 0.669661880 0.669661890 0.111610315
A 5|C 0.000000000 0.000000000 0.125794606
A 5|CA 9.057211876 9.057211620 0.125794606
A 5|CB 14.843765259 14.843763489 0.125794606
A 5|CD 18.869192123 18.869190876 0.125794606
A 5|CE 35.348285675 35.348284240 0.125794606
A 5|CG 12.579462051 12.579460584 0.125794606
A 5|N 12.530702591 12.530700448 0.113915459
A 5|NZ 53.654186249 53.654181008 0.113915459
A 5|O 6.026957035 6.026957010 0.111610315
A 6|C 0.125794619 0.125794606 0.125794606
A 6|CA 0.000000000 0.000000000 0.125794606
A 6|CB 24.278360367 24.278358927 0.125794606
A 6|CD2 30.190706253 30.190705401 0.125794606
A 6|CE1 31.574449539 31.574446065 0.125794606
A 6|CG 4.402811527 4.402811204 0.125794606
A 6|N 1.025239229 1.025239128 0.113915459
A 6|ND1 19.137800217 19.137797048 0.113915459
A 6|NE2 20.846532822 20.846528927 0.113915459
A 6|O 17.411209106 17.411209141 0.111610315
A 7|C 0.000000000 0.000000000 0.125794606
A 7|CA 2.641686916 2.641686723 0.125794606
A 7|CB 12.327872276 12.327871372 0.125794606
A 7|CG 2.641686916 2.641686723 0.125794606
A 7|N 0.000000000 0.000000000 0.113915459
A 7|ND2 28.934532166 28.934526488 0.113915459
A 7|O 0.892882526 0.892882520 0.111610315
A 7|OD1 3.348309517 3.348309450 0.111610315
A 8|C 0.000000000 0.000000000 0.125794606
A 8|CA 0.000000000 0.000000000 0.125794606
A 8|N 0.000000000 0.000000000 0.113915459
A 8|O 0.000000000 0.000000000 0.111610315
A 9|C 2.390097618 2.390097511 0.125794606
A 9|CA 0.000000000 0.000000000 0.125794606
A 9|CB 24.529951096 24.529948138 0.125794606
A 9|CD 5.409168243 5.409168051 0.125794606
A 9|CG 21.888261795 21.888261416 0.125794606
A 9|N 0.000000000 0.000000000 0.113915459
A 9|O 11.495862007 11.495862446 0.111610315
A 10|C 0.125794619 0.125794606 0.125794606
A 10|CA 10.818336487 10.818336102 0.125794606
A 10|CB 21.510877609 21.510877598 0.125794606
A 10|CD 5.409168243 5.409168051 0.125794606
A 10|CG 32.077625275 32.077624489 0.125794606
A 10|N 1.025239229 1.025239128 0.113915459
A 10|O 16.964767456 16.964767881 0.111610315
A 10|OE1 4.017971516 4.017971340 0.111610315
A 10|OE2 25.112321854 25.112320876 0.111610315
A 11|C 0.503178477 0.503178423 0.125794606
A 11|CA 0.000000000 0.000000000 0.125794606
A 11|CB 7.296087742 7.296087139 0.125794606
A 11|CD2 0.000000000 0.000000000 0.125794606
A 11|CE1 34.845108032 34.845105817 0.125794606
A 11|CG 0.125794619 0.125794606 0.125794606
A 11|N 0.000000000 0.000000000 0.113915459
A 11|ND1 2.164394140 2.164393714 0.113915459
A 11|NE2 5.012280941 5.012280179 0.113915459
A 11|O 3.236699104 3.236699135 0.111610315
A 12|C 0.000000000 0.000000000 0.125794606
A 12|CA 3.773838282 3.773838175 0.125794606
A 12|CB 2.264302969 2.264302905 0.125794606
A 12|CD1 2.390097618 2.390097511 0.125794606
A 12|CD2 2.893276215 2.893275934 0.125794606
A 12|CE2 0.000000000 0.000000000 0.125794606
A 12|CE3 22.391441345 22.391439839 0.125794606
A 12|CG 1.132151484 1.132151453 0.125794606
A 12|CH2 10.692542076 10.692541496 0.125794606
A 12|CZ2 0.000000000 0.000000000 0.125794606
A 12|CZ3 31.826036453 31.826035277 0.125794606
A 12|N 0.000000000 0.000000000 0.113915459
A 12|NE1 0.000000000 0.000000000 0.113915459
A 12|O 0.000000000 0.000000000 0.111610315
A 13|C 0.000000000 0.000000000 0.125794606
A 13|CA 0.000000000 0.000000000 0.125794606
A 13|CB 2.893276215 2.893275934 0.125794606
A 13|CD2 6.038141251 6.038141080 0.125794606
A 13|CE1 28.052198410 28.052197102 0.125794606
A 13|CG 0.000000000 0.000000000 0.125794606
A 13|N 0.000000000 0.000000000 0.113915459
A 13|ND1 11.505462646 11.505461320 0.113915459
A 13|NE2 12.416787148 12.416784989 0.113915459
A 13|O 7.143060207 7.143060160 0.111610315
A 14|C 0.000000000 0.000000000 0.125794606
A 14|CA 4.402811527 4.402811204 0.125794606
A 14|CB 9.057211876 9.057211620 0.125794606
A 14|CD 30.316501617 30.316500007 0.125794606
A 14|CE 7.421882629 7.421881744 0.125794606
A 14|CG 10.944130898 10.944130708 0.125794606
A 14|N 0.000000000 0.000000000 0.113915459
A 14|NZ 37.364276886 37.364270426 0.113915459
A 14|O 30.469617844 30.469615997 0.111610315
A 15|C 0.125794619 0.125794606 0.125794606
A 15|CA 1.509535313 1.509535270 0.125794606
A 15|CB 3.144865513 3.144865146 0.125794606
A 15|CG 0.251589239 0.251589212 0.125794606
A 15|N 0.000000000 0.000000000 0.113915459
A 15|O 24.219438553 24.219438356 0.111610315
A 15|OD1 41.072593689 41.072595922 0.111610315
A 15|OD2 34.152755737 34.152756392 0.111610315
A 16|C 0.000000000 0.000000000 0.125794606
A 16|CA 2.515892267 2.515892117 0.125794606
A 16|CB 8.805623055 8.805622409 0.125794606
A 16|CD1 22.643030167 22.643029051 0.125794606
A 16|CD2 5.409168243 5.409168051 0.125794606
A 16|CE1 32.832393646 32.832392124 0.125794606
A 16|CE2 5.786552429 5.786551869 0.125794606
A 16|CG 3.144865513 3.144865146 0.125794606
A 16|CZ 15.221148491 15.221147306 0.125794606
A 16|N 0.000000000 0.000000000 0.113915459
A 16|O 0.000000000 0.000000000 0.111610315
A 17|C 1.761124611 1.761124482 0.125794606
A 17|CA 1.383740783 1.383740664 0.125794606
A 17|CB 31.574449539 31.574446065 0.125794606
A 17|CD 16.856477737 16.856477182 0.125794606
A 17|CG 31.574449539 31.574446065 0.125794606
A 17|N 0.000000000 0.000000000 0.113915459
A 17|O 9.933318138 9.933318036 0.111610315
A 18|C 0.000000000 0.000000000 0.125794606
A 18|CA 3.899633169 3.899632781 0.125794606
A 18|CB 10.063569069 10.063568467 0.125794606
A 18|CD1 51.324199677 51.324199182 0.125794606
A 18|CG1 12.831049919 12.831049795 0.125794606
A 18|CG2 33.335571289 33.335570547 0.125794606
A 18|N 3.645295382 3.645294676 0.113915459
A 18|O 0.000000000 0.000000000 0.111610315
A 19|C 0.000000000 0.000000000 0.125794606
A 19|CA 1.635329962 1.635329876 0.125794606
A 19|CB 15.472737312 15.472736518 0.125794606
A 19|N 0.227830961 0.227830917 0.113915459
A 19|O 23.549776077 23.549776466 0.111610315
A 20|C 2.390097618 2.390097511 0.125794606
A 20|CA 3.899633169 3.899632781 0.125794606
A 20|CB 14.843765259 14.843763489 0.125794606
A 20|CD 18.114423752 18.114423241 0.125794606
A 20|CE 27.045843124 27.045840255 0.125794606
A 20|CG 8.176650047 8.176649379 0.125794606
A 20|N 0.000000000 0.000000000 0.113915459
A 20|NZ 44.313121796 44.313113402 0.113915459
A 20|O 28.683849335 28.683850957 0.111610315
A 21|C 0.000000000 0.000000000 0.125794606
A 21|CA 13.837407112 13.837406642 0.125794606
A 21|N 0.113915481 0.113915459 0.113915459
A 21|O 18.304092407 18.304091661 0.111610315
A 22|C 0.503178477 0.503178423 0.125794606
A 22|CA 1.006356955 1.006356847 0.125794606
A 22|CB 21.762468338 21.762466810 0.125794606
A 22|CD 5.660757542 5.660757263 0.125794606
A 22|CG 30.316501617 30.316500007 0.125794606
A 22|N 5.581858158 5.581857472 0.113915459
A 22|O 31.808938980 31.808939777 0.111610315
A 22|OE1 43.528022766 43.528022853 0.111610315
A 22|OE2 40.960987091 40.960985607 0.111610315
A 23|C 1.383740783 1.383740664 0.125794606
A 23|CA 5.409168243 5.409168051 0.125794606
A 23|CB 20.252933502 20.252931540 0.125794606
A 23|CD 25.787895203 25.787894197 0.125794606
A 23|CG 18.869192123 18.869190876 0.125794606
A 23|CZ 10.189363480 10.189363073 0.125794606
A 23|N 2.620055914 2.620055548 0.113915459
A 23|NE 12.075040817 12.075038613 0.113915459
A 23|NH1 47.844497681 47.844492619 0.113915459
A 23|NH2 55.135089874 55.135081970 0.113915459
A 23|O 17.411209106 17.411209141 0.111610315
A 24|C 0.503178477 0.503178423 0.125794606
A 24|CA 0.125794619 0.125794606 0.125794606
A 24|CB 17.108068466 17.108066394 0.125794606
A 24|CD 0.125794619 0.125794606 0.125794606
A 24|CG 0.125794619 0.125794606 0.125794606
A 24|N 2.278309584 2.278309172 0.113915459
A 24|NE2 21.416109085 21.302190761 0.113915459
A 24|O 13.839678764 13.839679061 0.111610315
A 24|OE1 24.889099121 24.889100246 0.111610315
A 25|C 1.257946134 1.257946058 0.125794606
A 25|CA 0.000000000 0.000000000 0.125794606
A 25|CB 28.303787231 28.303786313 0.125794606
A 25|N 4.100956917 4.100956510 0.113915459
A 25|O 29.465124130 29.465123162 0.111610315
A 25|OG 38.951999664 38.951999937 0.111610315
A 26|C 0.880562305 0.880562241 0.125794606
A 26|CA 4.025427818 4.025427387 0.125794606
A 26|CB 32.580802917 32.580802912 0.125794606
A 26|CD 30.442296982 30.442294613 0.125794606
A 26|CG 36.103054047 36.103051875 0.125794606
A 26|N 0.455661923 0.455661834 0.113915459
A 26|O 20.089857101 20.089856701 0.111610315
A 27|C 4.654400826 4.654400416 0.125794606
A 27|CA 6.667114735 6.667114109 0.125794606
A 27|CB 8.302444458 8.302443985 0.125794606
A 27|CG1 34.216136932 34.216132788 0.125794606
A 27|CG2 30.945474625 30.945473036 0.125794606
A 27|N 2.506140471 2.506140090 0.113915459
A 27|O 19.085363388 19.085363866 0.111610315
A 28|C 0.000000000 0.000000000 0.125794606
A 28|CA 4.654400826 4.654400416 0.125794606
A 28|CB 26.039484024 26.039483408 0.125794606
A 28|CG 5.031784534 5.031784233 0.125794606
A 28|N 8.087998390 8.087997562 0.113915459
A 28|O 18.750534058 18.750532921 0.111610315
A 28|OD1 31.697330475 31.697329462 0.111610315
A 28|OD2 36.831401825 36.831403952 0.111610315
A 29|C 0.000000000 0.000000000 0.125794606
A 29|CA 2.767481565 2.767481328 0.125794606
A 29|CB 8.050855637 8.050854774 0.125794606
A 29|CD1 41.638015747 41.638014532 0.125794606
A 29|CG1 26.039484024 26.039483408 0.125794606
A 29|CG2 26.668458939 26.668456438 0.125794606
A 29|N 3.645295382 3.645294676 0.113915459
A 29|O 15.402223587 15.402223471 0.111610315
A 30|C 0.000000000 0.000000000 0.125794606
A 30|CA 1.635329962 1.635329876 0.125794606
A 30|CB 14.214791298 14.214790460 0.125794606
A 30|CG 5.157578945 5.157578839 0.125794606
A 30|N 4.442703724 4.442702886 0.113915459
A 30|O 2.455426931 2.455426930 0.111610315
A 30|OD1 26.898086548 26.898085917 0.111610315
A 30|OD2 13.951290131 13.951289376 0.111610315
A 31|C 0.377383828 0.377383818 0.125794606
A 31|CA 2.012713909 2.012713693 0.125794606
A 31|CB 12.076282501 12.076282160 0.125794606
A 31|CG2 44.657089233 44.657085072 0.125794606
A 31|N 0.911323845 0.911323669 0.113915459
A 31|O 20.536296844 20.536297961 0.111610315
A 31|OG1 20.089857101 20.089856701 0.111610315
A 32|C 0.000000000 0.000000000 0.125794606
A 32|CA 2.641686916 2.641686723 0.125794606
A 32|CB 15.724327087 15.724325730 0.125794606
A 32|CD2 22.643030167 22.643029051 0.125794606
A 32|CE1 42.518581390 42.518576773 0.125794606
A 32|CG 4.151222229 4.151221993 0.125794606
A 32|N 0.000000000 0.000000000 0.113915459
A 32|ND1 21.074363708 21.074359844 0.113915459
A 32|NE2 23.352672577 23.352669016 0.113915459
A 32|O 32.366989136 32.366991352 0.111610315
A 33|C 1.509535313 1.509535270 0.125794606
A 33|CA 3.773838282 3.773838175 0.125794606
A 33|CB 10.315157890 10.315157679 0.125794606
A 33|CG2 44.657089233 44.657085072 0.125794606
A 33|N 0.000000000 0.000000000 0.113915459
A 33|O 29.241901398 29.241902532 0.111610315
A 33|OG1 19.978246689 19.978246386 0.111610315
A 34|C 0.125794619 0.125794606 0.125794606
A 34|CA 8.050855637 8.050854774 0.125794606
A 34|CB 34.845108032 34.845105817 0.125794606
A 34|N 0.000000000 0.000000000 0.113915459
A 34|O 21.094348907 21.094349536 0.111610315
A 35|C 0.880562305 0.880562241 0.125794606
A 35|CA 2.390097618 2.390097511 0.125794606
A 35|CB 23.020414352 23.020412868 0.125794606
A 35|CD 24.404153824 24.404153532 0.125794606
A 35|CE 32.958187103 32.958186729 0.125794606
A 35|CG 12.202076912 12.202076766 0.125794606
A 35|N 6.493182659 6.493181141 0.113915459
A 35|NZ 52.628952026 52.628941881 0.113915459
A 35|O 21.317569733 21.317570166 0.111610315
A 36|C 0.000000000 0.000000000 0.125794606
A 36|CA 6.415524960 6.415524898 0.125794606
A 36|CB 26.416868210 26.416867226 0.125794606
A 36|CD1 21.510877609 21.510877598 0.125794606
A 36|CD2 21.259290695 21.259288387 0.125794606
A 36|CE1 23.272003174 23.272002080 0.125794606
A 36|CE2 19.749753952 19.749753116 0.125794606
A 36|CG 3.522249222 3.522248963 0.125794606
A 36|CZ 3.899633169 3.899632781 0.125794606
A 36|N 5.240111828 5.240111096 0.113915459
A 36|O 7.924332619 7.924332365 0.111610315
A 36|OH 35.045639038 35.045638912 0.111610315
A 37|C 0.000000000 0.000000000 0.125794606
A 37|CA 1.006356955 1.006356847 0.125794606
A 37|CB 4.277017117 4.277016598 0.125794606
A 37|CG 4.528605938 4.528605810 0.125794606
A 37|N 1.936563134 1.936562796 0.113915459
A 37|O 5.245684624 5.245684805 0.111610315
A 37|OD1 6.026957035 6.026957010 0.111610315
A 37|OD2 40.402935028 40.402934032 0.111610315
A 38|C 0.377383828 0.377383818 0.125794606
A 38|CA 1.383740783 1.383740664 0.125794606
A 38|CB 16.730684280 16.730682576 0.125794606
A 38|CD 13.208434105 13.208433613 0.125794606
A 38|CG 31.322856903 31.322856854 0.125794606
A 38|N 0.000000000 0.000000000 0.113915459
A 38|O 31.808938980 31.808939777 0.111610315
A 39|C 1.006356955 1.006356847 0.125794606
A 39|CA 7.170292854 7.170292533 0.125794606
A 39|CB 27.926403046 28.052197102 0.125794606
A 39|N 0.000000000 0.000000000 0.113915459
A 39|O 11.049421310 11.049421186 0.111610315
A 39|OG 33.148262024 33.148263557 0.111610315
A 40|C 0.125794619 0.125794606 0.125794606
A 40|CA 1.635329962 1.635329876 0.125794606
A 40|CB 7.170292854 7.170292533 0.125794606
A 40|CD1 33.712955475 33.712954364 0.125794606
A 40|CD2 41.512222290 41.512219926 0.125794606
A 40|CG 13.334229469 13.334228219 0.125794606
A 40|N 0.000000000 0.000000000 0.113915459
A 40|O 24.331048965 24.331048671 0.111610315
A 41|C 0.880562305 0.880562241 0.125794606
A 41|CA 1.761124611 1.761124482 0.125794606
A 41|CB 14.088996887 14.088995854 0.125794606
A 41|CD 14.843765259 14.843763489 0.125794606
A 41|CE 30.819681168 30.819678430 0.125794606
A 41|CG 29.435937881 29.435937766 0.125794606
A 41|N 3.873126268 3.873125593 0.113915459
A 41|NZ 50.806301117 50.806294543 0.113915459
A 41|O 23.549776077 23.549776466 0.111610315
A 42|C 0.000000000 0.000000000 0.125794606
A 42|CA 7.799266338 7.799265562 0.125794606
A 42|CB 25.913692474 25.913688803 0.125794606
A 42|CD 25.033128738 25.033126562 0.125794606
A 42|CG 41.134838104 41.134836109 0.125794606
A 42|N 0.341746449 0.341746376 0.113915459
A 42|O 18.862142563 18.862143236 0.111610315
A 43|C 0.000000000 0.000000000 0.125794606
A 43|CA 1.257946134 1.257946058 0.125794606
A 43|CB 6.541319847 6.541319504 0.125794606
A 43|CD1 54.846454620 54.846448145 0.125794606
A 43|CD2 54.217475891 54.217475116 0.125794606
A 43|CG 10.315157890 10.315157679 0.125794606
A 43|N 6.379266739 6.379265683 0.113915459
A 43|O 26.451644897 26.451644657 0.111610315
A 44|C 0.000000000 0.000000000 0.125794606
A 44|CA 4.277017117 4.277016598 0.125794606
A 44|CB 31.322856903 31.322856854 0.125794606
A 44|N 2.392225027 2.392224631 0.113915459
A 44|O 29.911561966 29.911564422 0.111610315
A 44|OG 39.398441315 39.398441197 0.111610315
A 45|C 0.000000000 0.000000000 0.125794606
A 45|CA 2.012713909 2.012713693 0.125794606
A 45|CB 8.679827690 8.679827803 0.125794606
A 45|CG1 13.711613655 13.711612036 0.125794606
A 45|CG2 33.461368561 33.461365153 0.125794606
A 45|N 3.075717926 3.075717383 0.113915459
A 45|O 29.576734543 29.576733477 0.111610315
A 46|C 0.000000000 0.000000000 0.125794606
A 46|CA 3.773838282 3.773838175 0.125794606
A 46|CB 23.523593903 23.523591292 0.125794606
A 46|N 4.556619167 4.556618345 0.113915459
A 46|O 21.764011383 21.764011426 0.111610315
A 46|OG 38.282337189 38.282338047 0.111610315
A 47|C 2.264302969 2.264302905 0.125794606
A 47|CA 0.000000000 0.000000000 0.125794606
A 47|CB 16.730684280 16.730682576 0.125794606
A 47|CD1 6.163936138 6.163935686 0.125794606
A 47|CD2 25.536308289 25.536304985 0.125794606
A 47|CE1 25.913692474 25.913688803 0.125794606
A 47|CE2 27.297431946 27.297429467 0.125794606
A 47|CG 1.635329962 1.635329876 0.125794606
A 47|CZ 3.648043871 3.648043569 0.125794606
A 47|N 4.556619167 4.556618345 0.113915459
A 47|O 15.067392349 15.067392526 0.111610315
A 47|OH 50.782691956 50.782693328 0.111610315
A 48|C 0.000000000 0.000000000 0.125794606
A 48|CA 9.560390472 9.560390044 0.125794606
A 48|CB 30.316501617 30.316500007 0.125794606
A 48|CG 5.283373833 5.283373445 0.125794606
A 48|N 3.873126268 3.873125593 0.113915459
A 48|O 35.045639038 35.045638912 0.111610315
A 48|OD1 18.638921738 18.638922606 0.111610315
A 48|OD2 30.804447174 30.804446942 0.111610315
A 49|C 2.767481565 2.767481328 0.125794606
A 49|CA 6.415524960 6.415524898 0.125794606
A 49|CB 17.485450745 17.485450211 0.125794606
A 49|CD 5.534963131 5.534962657 0.125794606
A 49|CG 5.031784534 5.031784233 0.125794606
A 49|N 0.000000000 0.000000000 0.113915459
A 49|NE2 54.109851837 54.109842843 0.113915459
A 49|O 20.089857101 20.089856701 0.111610315
A 49|OE1 40.737766266 40.737764977 0.111610315
A 50|C 0.000000000 0.000000000 0.125794606
A 50|CA 8.176650047 8.176649379 0.125794606
A 50|CB 40.128482819 40.128479262 0.125794606
A 50|N 0.911323845 0.911323669 0.113915459
A 50|O 29.465124130 29.465123162 0.111610315
A 51|C 1.132151484 1.132151453 0.125794606
A 51|CA 2.515892267 2.515892117 0.125794606
A 51|CB 10.189363480 10.189363073 0.125794606
A 51|CG2 37.612590790 37.612587145 0.125794606
A 51|N 7.062759399 7.062758434 0.113915459
A 51|O 23.438165665 23.438166151 0.111610315
A 51|OG1 29.688343048 29.688343792 0.111610315
A 52|C 0.125794619 0.125794606 0.125794606
A 52|CA 6.918703556 6.918703321 0.125794606
A 52|CB 34.467723846 34.467721999 0.125794606
A 52|N 5.354027271 5.354026555 0.113915459
A 52|O 20.871128082 20.871128906 0.111610315
A 52|OG 44.309295654 44.309295058 0.111610315
A 53|C 1.761124611 1.761124482 0.125794606
A 53|CA 1.006356955 1.006356847 0.125794606
A 53|CB 11.321515083 11.321514525 0.125794606
A 53|CD1 61.261974335 61.261973043 0.125794606
A 53|CD2 39.499507904 39.499506233 0.125794606
A 53|CG 0.880562305 0.880562241 0.125794606
A 53|N 4.784450054 4.784449262 0.113915459
A 53|O 40.179714203 40.179713402 0.111610315
A 54|C 3.522249222 3.522248963 0.125794606
A 54|CA 5.660757542 5.660757263 0.125794606
A 54|CB 11.321515083 11.321514525 0.125794606
A 54|CD 18.366012573 18.366012452 0.125794606
A 54|CG 11.195720673 11.195719920 0.125794606
A 54|CZ 6.667114735 6.667114109 0.125794606
A 54|N 3.531379700 3.531379217 0.113915459
A 54|NE 12.758533478 12.758531365 0.113915459
A 54|NH1 33.718982697 33.718975750 0.113915459
A 54|NH2 47.616668701 47.616661702 0.113915459
A 54|O 33.817924500 33.817925447 0.111610315
A 55|C 0.628973067 0.628973029 0.125794606
A 55|CA 2.264302969 2.264302905 0.125794606
A 55|CB 8.554034233 8.554033197 0.125794606
A 55|CD1 64.532638550 64.532632795 0.125794606
A 55|CG1 16.730684280 16.730682576 0.125794606
A 55|CG2 45.915035248 45.915031131 0.125794606
A 55|N 4.100956917 4.100956510 0.113915459
A 55|O 20.647909164 20.647908276 0.111610315
A 56|C 2.264302969 2.264302905 0.125794606
A 56|CA 2.767481565 2.767481328 0.125794606
A 56|CB 6.541319847 6.541319504 0.125794606
A 56|CD1 34.467723846 34.467721999 0.125794606
A 56|CD2 34.341926575 34.341927394 0.125794606
A 56|CG 0.000000000 0.000000000 0.125794606
A 56|N 3.645295382 3.645294676 0.113915459
A 56|O 26.451644897 26.451644657 0.111610315
A 57|C 0.000000000 0.000000000 0.125794606
A 57|CA 4.905989647 4.905989628 0.125794606
A 57|CB 25.033128738 25.033126562 0.125794606
A 57|CG 7.799266338 7.799265562 0.125794606
A 57|N 8.315830231 8.315828479 0.113915459
A 57|ND2 53.654186249 53.654181008 0.113915459
A 57|O 22.991724014 22.991724891 0.111610315
A 57|OD1 25.670373917 25.670372452 0.111610315
A 58|C 17.988630295 17.988628635 0.125794606
A 58|CA 4.528605938 4.528605810 0.125794606
A 58|CB 13.082639694 13.082639007 0.125794606
A 58|CG 4.277017117 4.277016598 0.125794606
A 58|N 1.366985798 1.366985503 0.113915459
A 58|ND2 52.628952026 52.628941881 0.113915459
A 58|O 44.309295654 44.309295058 0.111610315
A 58|OD1 34.375976562 34.375977022 0.111610315
R 0 A 4 HIS 183.470397949 183.470382798 1.208124326
R 1 A 5 TRP 138.202728271 138.076939824 1.723181896
R 2 A 6 GLY 10.440953255 10.440952285 0.477114985
R 3 A 7 TYR 171.654510498 171.528724428 1.469287541
R 4 A 8 GLY 31.102205276 31.102204476 0.477114985
R 5 A 9 LYS 162.909759521 162.909749275 1.094208867
R 6 A 10 HIS 148.992904663 148.992890446 1.208124326
R 7 A 11 ASN 50.786972046 50.786963276 0.954229971
R 8 A 12 GLY 0.000000000 0.000000000 0.477114985
R 9 A 13 PRO 65.713333130 65.713337562 0.854498803
R 10 A 14 GLU 117.062103271 117.062100071 1.077719433
R 11 A 15 HIS 53.183540344 53.183539013 1.208124326
R 12 A 16 TRP 77.363685608 77.363682590 1.723181896
R 13 A 17 HIS 68.048927307 68.048920586 1.208124326
R 14 A 18 LYS 129.976440430 129.976421707 1.094208867
R 15 A 19 ASP 104.476570129 104.476574904 0.951924827
R 16 A 20 PHE 96.358673096 96.358668072 1.357677226
R 17 A 21 PRO 93.083557129 93.083552494 0.854498803
R 18 A 22 ILE 115.099319458 115.099315448 0.980293409
R 19 A 23 ALA 40.885673523 40.885673778 0.602909591
R 20 A 24 LYS 147.467391968 147.467371014 1.094208867
R 21 A 25 GLY 32.255416870 32.255413762 0.477114985
R 22 A 26 GLU 181.129074097 181.129065058 1.077719433
R 23 A 27 ARG 216.978179932 216.978166292 1.322039784
R 24 A 28 GLN 80.411827087 80.297907876 1.080024576
R 25 A 29 SER 102.079818726 102.079811981 0.714519906
R 26 A 30 PRO 124.577659607 124.577657563 0.854498803
R 27 A 31 VAL 106.377067566 106.377068290 0.854498803
R 28 A 32 ASP 131.092941284 131.092931955 0.951924827
R 29 A 33 ILE 124.211814880 124.211808627 0.980293409
R 30 A 34 ASP 68.755203247 68.755204283 0.951924827
R 31 A 35 THR 100.660949707 100.660943075 0.840314512
R 32 A 36 HIS 164.472869873 164.472860481 1.208124326
R 33 A 37 THR 109.475769043 109.475765114 0.840314512
R 34 A 38 ALA 64.116104126 64.116104733 0.602909591
R 35 A 39 LYS 176.295196533 176.295182836 1.094208867
R 36 A 40 TYR 174.256286621 174.256277423 1.469287541
R 37 A 41 ASP 63.424118042 63.424117900 0.951924827
R 38 A 42 PRO 94.832046509 94.832037301 0.854498803
R 39 A 43 SER 80.300735474 80.426531224 0.714519906
R 40 A 44 LEU 121.821868896 121.821868195 0.980293409
R 41 A 45 LYS 170.059265137 170.059258863 1.094208867
R 42 A 46 PRO 119.084808350 119.084806647 0.854498803
R 43 A 47 LEU 160.009277344 160.009256841 0.980293409
R 44 A 48 SER 107.302093506 107.302103702 0.714519906
R 45 A 49 VAL 90.517974854 90.517969545 0.854498803
R 46 A 50 SER 91.900405884 91.900397285 0.714519906
R 47 A 51 TYR 179.596435547 179.596422065 1.469287541
R 48 A 52 ASP 133.522399902 133.522397549 0.951924827
R 49 A 53 GLN 152.172683716 152.172667849 1.080024576
R 50 A 54 ALA 78.681579590 78.681575472 0.602909591
R 51 A 55 THR 111.639266968 111.639262165 0.840314512
R 52 A 56 SER 112.046676636 112.046670445 0.714519906
R 53 A 57 LEU 160.695205688 160.695200035 0.980293409
R 54 A 58 ARG 188.176849365 188.176840714 1.322039784
R 55 A 59 ILE 163.374542236 163.374520419 0.980293409
R 56 A 60 LEU 110.479698181 110.479692462 0.980293409
R 57 A 61 ASN 148.370498657 148.370488581 0.954229971
R 58 A 62 ASN 172.558105469 172.558089514 0.954229971
T sasa 6773.992187500 6773.752308168 57.959728504
I A 479 6773.992187500 6773.752308168 57.959728504
T rg 18.586133881
T rg_mass 18.613708037
T mass 6281.800250000
T center -5.643645096 -0.941492700 20.436008389
T com -5.693928990 -0.938039445 20.462714404
#sg_bonds_recorded 0
D 0 chi1 -132.624588013 1 1
D 0 chi2 -44.511253357 1 1
D 0 omega -167.314880371 1 1
D 0 psi -167.453231812 1 1
D 1 chi1 79.282020569 1 1
D 1 chi2 -89.675598145 1 1
D 1 omega 177.669174194 1 1
D 1 phi -64.211303711 1 1
D 1 psi 158.789321899 1 1
D 2 omega -176.321533203 1 1
D 2 phi -175.039291382 1 1
D 2 psi -149.540954590 1 1
D 3 chi1 -60.572593689 1 1
D 3 chi2 -82.916694641 1 1
D 3 omega -177.459991455 1 1
D 3 phi -127.640434265 1 1
D 3 psi 20.490098953 1 1
D 4 omega 179.046508789 1 1
D 4 phi -94.204460144 1 1
D 4 psi 169.151062012 1 1
D 5 chi1 178.745864868 1 1
D 5 chi2 -179.153411865 1 1
D 5 chi3 -78.665115356 1 1
D 5 chi4 -71.672645569 1 1
D 5 omega -171.773544312 1 1
D 5 phi -47.800575256 1 1
D 5 psi -40.477241516 1 1
D 6 chi1 -63.681854248 1 1
D 6 chi2 103.345115662 1 1
D 6 omega -173.478698730 1 1
D 6 phi -87.411949158 1 1
D 6 psi -17.912305832 1 1
D 7 chi1 59.784442902 1 1
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D 7 omega -178.454971313 1 1
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D 7 psi 22.454387665 1 1
D 8 omega -177.411712646 1 1
D 8 phi -79.104721069 1 1
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D 9 chi1 -32.583908081 1 1
D 9 chi2 41.765026093 1 1
D 9 omega 179.371444702 1 1
D 9 phi -43.575725555 1 1
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D 10 chi1 -18.472808838 1 1
D 10 chi2 66.986007690 1 1
D 10 chi3 46.121265411 1 1
D 10 omega -176.979675293 1 1
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D 10 psi -13.607089043 1 1
D 11 chi1 -67.659965515 1 1
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D 11 omega -169.331146240 1 1
D 11 phi -110.891410828 1 1
D 11 psi -19.088590622 1 1
D 12 chi1 -65.233108521 1 1
D 12 chi2 -11.688142776 1 1
D 12 omega -177.816345215 1 1
D 12 phi -59.135841370 1 1
D 12 psi -31.880500793 1 1
D 13 chi1 74.459770203 1 1
D 13 chi2 93.383918762 1 1
D 13 omega -178.320846558 1 1
D 13 phi -58.184444427 1 1
D 13 psi -23.788347244 1 1
D 14 chi1 -75.783325195 1 1
D 14 chi2 179.933425903 1 1
D 14 chi3 -71.125762939 1 1
D 14 chi4 177.369415283 1 1
D 14 omega 178.363311768 1 1
D 14 phi -69.746986389 1 1
D 14 psi -24.866704941 1 1
D 15 chi1 -76.795677185 1 1
D 15 chi2 -64.895317078 1 1
D 15 omega 177.671539307 1 1
D 15 phi -114.651496887 1 1
D 15 psi -22.801946640 1 1
D 16 chi1 -52.634288788 1 1
D 16 chi2 -79.915588379 1 1
D 16 omega -179.049224854 1 1
D 16 phi -126.049385071 1 1
D 16 psi 85.938163757 1 1
D 17 chi1 -30.305137634 1 1
D 17 chi2 43.466743469 1 1
D 17 omega 178.841583252 1 1
D 17 phi -55.111389160 1 1
D 17 psi -27.488273621 1 1
D 18 chi1 -173.463500977 1 1
D 18 chi2 71.063232422 1 1
D 18 omega 176.024993896 1 1
D 18 phi -60.223140717 1 1
D 18 psi -12.146770477 1 1
D 19 omega -178.137649536 1 1
D 19 phi -55.639999390 1 1
D 19 psi -21.157205582 1 1
D 20 chi1 -54.709228516 1 1
D 20 chi2 -77.813796997 1 1
D 20 chi3 -127.143539429 1 1
D 20 chi4 -157.492324829 1 1
D 20 omega -173.914108276 1 1
D 20 phi -104.053291321 1 1
D 20 psi 13.064004898 1 1
D 21 omega -174.697830200 1 1
D 21 phi -78.337715149 1 1
D 21 psi -172.717041016 1 1
D 22 chi1 -71.137290955 1 1
D 22 chi2 -56.920055389 1 1
D 22 chi3 -59.500614166 1 1
D 22 omega 176.007980347 1 1
D 22 phi -80.597335815 1 1
D 22 psi -21.938215256 1 1
D 23 chi1 47.441097260 1 1
D 23 chi2 170.647369385 1 1
D 23 chi3 -78.060211182 1 1
D 23 chi4 -153.465377808 1 1
D 23 chi5 0.168990910 1 1
D 23 omega 178.581756592 1 1
D 23 phi -138.189697266 1 1
D 23 psi 60.412773132 1 1
D 24 chi1 -73.659286499 1 1
D 24 chi2 -69.561492920 1 1
D 24 chi3 -67.246101379 1 1
D 24 omega 178.351242065 1 1
D 24 phi -83.930358887 1 1
D 24 psi 146.529266357 1 1
D 25 chi1 -69.671409607 1 1
D 25 omega -2.343732357 1 1
D 25 phi -115.472099304 1 1
D 25 psi 158.945388794 1 1
D 26 chi1 44.398902893 1 1
D 26 chi2 -47.028423309 1 1
D 26 omega 177.844070435 1 1
D 26 phi -79.438865662 1 1
D 26 psi 179.376205444 1 1
D 27 chi1 -59.094306946 1 1
D 27 omega 176.219757080 1 1
D 27 phi -140.088531494 1 1
D 27 psi 171.542068481 1 1
D 28 chi1 175.079986572 1 1
D 28 chi2 38.882343292 1 1
D 28 omega 172.413192749 1 1
D 28 phi -88.752700806 1 1
D 28 psi 129.993896484 1 1
D 29 chi1 -76.619667053 1 1
D 29 chi2 74.481285095 1 1
D 29 omega 172.122146606 1 1
D 29 phi -88.201690674 1 1
D 29 psi 106.002700806 1 1
D 30 chi1 177.962326050 1 1
D 30 chi2 42.870212555 1 1
D 30 omega -171.844558716 1 1
D 30 phi -85.652069092 1 1
D 30 psi 112.443840027 1 1
D 31 chi1 58.249446869 1 1
D 31 omega -178.126754761 1 1
D 31 phi -64.183433533 1 1
D 31 psi -33.796127319 1 1
D 32 chi1 -67.565399170 1 1
D 32 chi2 -61.154121399 1 1
D 32 omega 179.235794067 1 1
D 32 phi -74.919975281 1 1
D 32 psi -20.333269119 1 1
D 33 chi1 57.012348175 1 1
D 33 omega -178.360061646 1 1
D 33 phi -112.454353333 1 1
D 33 psi 9.081465721 1 1
D 34 omega -174.064300537 1 1
D 34 phi -80.622100830 1 1
D 34 psi 138.685592651 1 1
D 35 chi1 178.586715698 1 1
D 35 chi2 71.629272461 1 1
D 35 chi3 172.516418457 1 1
D 35 chi4 -63.345821381 1 1
D 35 omega 172.089294434 1 1
D 35 phi -87.427436829 1 1
D 35 psi 119.461341858 1 1
D 36 chi1 165.619094849 1 1
D 36 chi2 62.182163239 1 1
D 36 omega -179.095596313 1 1
D 36 phi -66.224357605 1 1
D 36 psi 124.192298889 1 1
D 37 chi1 -168.870269775 1 1
D 37 chi2 -24.869604111 1 1
D 37 omega 177.260879517 1 1
D 37 phi -113.330375671 1 1
D 37 psi 119.863815308 1 1
D 38 chi1 39.062221527 1 1
D 38 chi2 -42.148788452 1 1
D 38 omega 174.510513306 1 1
D 38 phi -87.108032227 1 1
D 38 psi -0.848938644 1 1
D 39 chi1 -31.128101349 1 1
D 39 omega -176.493408203 1 1
D 39 phi -88.963630676 1 1
D 39 psi -0.646702647 1 1
D 40 chi1 -111.399673462 1 1
D 40 chi2 38.674896240 1 1
D 40 omega 175.605377197 1 1
D 40 phi -78.901046753 1 1
D 40 psi 127.574645996 1 1
D 41 chi1 -67.435997009 1 1
D 41 chi2 81.781509399 1 1
D 41 chi3 -174.968612671 1 1
D 41 chi4 -168.597198486 1 1
D 41 omega 168.223266602 1 1
D 41 phi -80.972579956 1 1
D 41 psi 161.983764648 1 1
D 42 chi1 -21.928314209 1 1
D 42 chi2 36.173141479 1 1
D 42 omega 174.253723145 1 1
D 42 phi -64.127990723 1 1
D 42 psi 155.845291138 1 1
D 43 chi1 -75.489562988 1 1
D 43 chi2 175.728591919 1 1
D 43 omega 170.957244873 1 1
D 43 phi -73.498275757 1 1
D 43 psi 149.400329590 1 1
D 44 chi1 31.169775009 1 1
D 44 omega -179.710235596 1 1
D 44 phi -130.116729736 1 1
D 44 psi 113.317123413 1 1
D 45 chi1 -177.489639282 1 1
D 45 omega 175.797714233 1 1
D 45 phi -107.825103760 1 1
D 45 psi 116.887832642 1 1
D 46 chi1 -55.613800049 1 1
D 46 omega -179.529129028 1 1
D 46 phi -114.319427490 1 1
D 46 psi 87.422370911 1 1
D 47 chi1 -75.482521057 1 1
D 47 chi2 -1.766012907 1 1
D 47 omega -177.805297852 1 1
D 47 phi -103.389312744 1 1
D 47 psi 10.314529419 1 1
D 48 chi1 69.644119263 1 1
D 48 chi2 -72.424575806 1 1
D 48 omega -178.767120361 1 1
D 48 phi -61.312786102 1 1
D 48 psi -39.977176666 1 1
D 49 chi1 39.849704742 1 1
D 49 chi2 -179.085754395 1 1
D 49 chi3 46.074832916 1 1
D 49 omega 178.912185669 1 1
D 49 phi -103.418785095 1 1
D 49 psi 29.260978699 1 1
D 50 omega -179.383224487 1 1
D 50 phi -72.198654175 1 1
D 50 psi 138.897705078 1 1
D 51 chi1 -59.213233948 1 1
D 51 omega 175.848983765 1 1
D 51 phi -114.909950256 1 1
D 51 psi 99.772888184 1 1
D 52 chi1 55.206977844 1 1
D 52 omega -178.428283691 1 1
D 52 phi -80.076690674 1 1
D 52 psi 149.757705688 1 1
D 53 chi1 -60.758716583 1 1
D 53 chi2 165.145629883 1 1
D 53 omega -162.136093140 1 1
D 53 phi -119.283798218 1 1
D 53 psi -46.004577637 1 1
D 54 chi1 162.077728271 1 1
D 54 chi2 -140.840499878 1 1
D 54 chi3 -133.767166138 1 1
D 54 chi4 -151.046295166 1 1
D 54 chi5 -1.225842834 1 1
D 54 omega 172.148056030 1 1
D 54 phi -155.827255249 1 1
D 54 psi 145.976959229 1 1
D 55 chi1 -175.433761597 1 1
D 55 chi2 164.705078125 1 1
D 55 omega -171.679016113 1 1
D 55 phi -112.783912659 1 1
D 55 psi 147.563796997 1 1
D 56 chi1 172.326339722 1 1
D 56 chi2 82.840972900 1 1
D 56 omega 171.086959839 1 1
D 56 phi -146.390090942 1 1
D 56 psi 135.660491943 1 1
D 57 chi1 179.207763672 1 1
D 57 chi2 -29.761365891 1 1
D 57 omega -177.676147461 1 1
D 57 phi -94.751182556 1 1
D 57 psi 118.457794189 1 1
D 58 chi1 64.968734741 1 1
D 58 chi2 15.253877640 1 1
D 58 phi -104.004432678 1 1
C 0 3 6.709190369
C 0 4 7.443051338
C 0 6 6.524157524
C 0 7 3.097477198
C 0 8 6.647605896
C 0 12 6.820745945
C 0 15 4.719167709
C 0 16 5.009184837
C 1 4 6.390457153
C 1 6 7.248254299
C 1 7 3.691992760
C 1 8 5.855645657
C 1 9 6.876442909
C 1 11 7.136080265
C 1 12 3.716845036
C 1 15 6.319734573
C 1 16 4.460300922
C 1 58 6.920938969
C 2 5 6.972016335
C 2 6 6.849927902
C 2 7 2.841982365
C 2 8 3.319469690
C 2 9 4.241190434
C 2 10 6.829946518
C 2 11 7.335543156
C 2 12 3.111635685
C 2 16 7.694169044
C 3 6 6.062930107
C 3 7 3.640586138
C 3 8 3.916070938
C 3 9 4.443409920
C 3 10 5.898656845
C 3 11 7.782931328
C 3 12 3.732030630
C 3 58 7.735536575
C 4 7 2.835152626
C 4 8 2.700192690
C 4 9 5.387103081
C 4 10 4.369983196
C 4 11 4.974724293
C 4 12 6.822564125
C 5 8 4.252713203
C 5 9 6.784077168
C 5 10 3.619512081
C 5 11 2.920453072
C 5 14 7.765930176
C 6 9 7.237522125
C 6 10 5.515460491
C 6 11 3.256097794
C 6 12 7.325423241
C 6 14 5.425447941
C 7 10 5.143490791
C 7 11 3.879231215
C 7 12 3.231075764
C 7 14 7.045774937
C 8 11 2.856502771
C 8 12 3.245790482
C 8 13 6.203956604
C 8 14 7.015197754
C 9 12 2.892689228
C 9 13 4.316490650
C 9 14 6.640586853
C 9 16 7.641788006
C 9 19 5.758559227
C 9 20 7.922826767
C 10 13 3.286257267
C 10 14 5.206697464
C 10 19 7.641582489
C 10 20 6.573261738
C 11 14 2.912560463
C 11 15 4.323059082
C 11 16 5.863571167
C 11 17 7.593729973
C 11 19 6.759875298
C 12 15 2.896175861
C 12 16 2.818660975
C 12 17 4.800007343
C 12 18 6.670838356
C 12 19 4.543346405
C 12 20 7.384700775
C 12 24 6.719498158
C 12 25 6.679377556
C 12 26 7.296464920
C 13 16 3.354664326
C 13 17 3.401811600
C 13 18 5.543190002
C 13 19 3.740883112
C 13 20 4.002089977
C 13 21 7.801614761
C 14 17 4.984636784
C 14 18 7.463104725
C 14 19 6.174236298
C 14 20 7.063403606
C 15 18 6.315598011
C 15 19 7.263423920
C 16 19 2.990485191
C 16 20 5.007434845
C 16 21 7.066669464
C 16 24 6.584837437
C 17 20 3.098202944
C 17 21 4.478617668
C 17 22 7.725911140
C 17 24 6.742978096
C 18 21 2.865774393
C 18 22 5.420203209
C 18 23 6.465449333
C 18 24 3.116275072
C 18 25 7.569983006
C 19 22 6.777023792
C 19 23 7.613146782
C 19 24 3.536184072
C 19 25 7.196933746
C 20 23 6.601856232
C 20 24 4.596530914
C 21 24 3.839559078
C 21 25 7.277853489
C 22 25 7.296663284
C 22 27 7.731643677
C 23 26 7.438084602
C 23 27 6.565078735
C 24 27 3.754055262
C 24 28 7.793013573
C 25 28 7.963912487
C 26 29 6.947038174
C 27 30 6.728549957
C 28 31 6.607169151
C 28 33 7.266069412
C 28 34 7.919209480
C 29 32 6.170742512
C 29 33 6.533418655
C 29 34 5.116547585
C 30 33 2.785897017
C 30 34 3.295866489
C 30 35 6.415715694
C 31 34 3.594754696
C 31 35 6.109272003
C 31 36 7.224902153
C 32 35 6.501665115
C 32 36 7.914851189
C 33 36 6.587479591
C 34 37 6.678710938
C 35 38 6.576064110
C 35 40 5.727803230
C 36 39 5.932178497
C 36 40 5.900782585
C 37 40 3.540025711
C 37 41 6.442943573
C 38 41 5.992470741
C 39 42 7.071850777
C 40 43 7.138193130
C 41 44 6.809976101
C 42 45 6.883037567
C 43 46 7.251309395
C 44 47 6.475877285
C 45 48 6.008962631
C 46 49 5.064168930
C 46 50 5.613551140
C 47 50 3.385476589
C 47 51 6.440322876
C 48 51 6.722363949
C 49 52 6.828311920
C 50 53 7.375771523
C 51 54 6.531879902
C 52 55 7.252099991
C 53 56 7.951726437
C 54 57 7.609511375
C 55 58 7.318820000
H A 4 - 1 12
H A 5 - 8 8
H A 6 - 7 6
H A 7 - 0 12
H A 8 - 5 7
H A 9 - 0 11
H A 10 - 1 11
H A 11 - 4 11
H A 12 - 5 10
H A 13 - 2 19
H A 14 - 3 15
H A 15 - 9 10
H A 16 - 10 10
H A 17 - 5 11
H A 18 - 7 8
H A 19 - 7 8
H A 20 - 10 5
H A 21 - 0 14
H A 22 - 4 9
H A 23 - 9 8
H A 24 - 8 8
H A 25 - 8 2
H A 26 - 0 9
H A 27 - 0 9
H A 28 - 8 5
H A 29 - 0 12
H A 30 - 3 5
H A 31 - 5 3
H A 32 - 4 6
H A 33 - 3 7
H A 34 - 4 4
H A 35 - 0 8
H A 36 - 0 8
H A 37 - 3 5
H A 38 - 6 3
H A 39 - 4 7
H A 40 - 2 7
H A 41 - 6 2
H A 42 - 0 7
H A 43 - 1 6
H A 44 - 6 2
H A 45 - 2 5
H A 46 - 2 6
H A 47 - 2 4
H A 48 - 1 6
H A 49 - 3 5
H A 50 - 1 6
H A 51 - 2 6
H A 52 - 2 6
H A 53 - 0 7
H A 54 - 6 2
H A 55 - 0 7
H A 56 - 5 4
H A 57 - 1 5
H A 58 - 2 4
H A 59 - 0 6
H A 60 - 4 2
H A 61 - 0 4
H A 62 - 2 2
B 4 7 -0.751182556 1
B 4 8 -1.387096405 1
B 7 2 -2.673408508 1
B 8 11 -2.590482712 1
B 8 12 -0.830615997 1
B 9 12 -1.146499634 1
B 9 13 -0.676392555 1
B 11 14 -2.468933105 1
B 12 15 -2.205116272 1
B 12 16 -2.841510773 1
B 16 19 -2.228746414 1
B 17 20 -2.110843658 1
B 18 21 -2.353939056 1
B 21 24 -0.555303574 1
B 28 30 -0.919357300 1
B 29 31 -0.887504578 1
B 30 33 -1.150875092 1
B 30 34 -0.673376083 1
B 31 34 -0.641185760 1
B 34 36 -0.602741241 1
B 37 40 -0.640245438 1
B 44 46 -0.554696083 1
B 45 47 -0.652878761 1
B 47 50 -1.307073593 1
B 50 52 -0.614478111 1
B 56 58 -0.713713646 1
X 0 _
X 1 _
X 2 _
X 3 S
X 4 S
X 5 T
X 6 T
X 7 T
X 8 S
X 9 H
X 10 H
X 11 H
X 12 H
X 13 T
X 14 T
X 15 T
X 16 _
X 17 G
X 18 G
X 19 G
X 20 G
X 21 S
X 22 T
X 23 T
X 24 _
X 25 S
X 26 _
X 27 _
X 28 _
X 29 _
X 30 _
X 31 G
X 32 G
X 33 G
X 34 S
X 35 _
X 36 _
X 37 _
X 38 T
X 39 T
X 40 _
X 41 _
X 42 _
X 43 _
X 44 _
X 45 _
X 46 _
X 47 _
X 48 T
X 49 T
X 50 _
X 51 _
X 52 _
X 53 _
X 54 _
X 55 _
X 56 _
X 57 _
X 58 _
#rings 13

== mini.cif
#atoms 65
#residues 17
A 0|C 23.649387360 23.775180503 0.125794606
A 0|CA 31.826036453 31.826035277 0.125794606
A 0|CB 33.461368561 33.461365153 0.125794606
A 0|N 67.437965393 67.437951501 0.113915459
A 0|O 11.830693245 11.830693391 0.111610315
A 1|C 5.031784534 5.031784233 0.125794606
A 1|CA 14.592175484 14.592174277 0.125794606
A 1|CB 33.964546204 33.964543576 0.125794606
A 1|N 20.618701935 20.618698010 0.113915459
A 1|O 2.343816757 2.343816615 0.111610315
A 2|C 5.031784534 5.031784233 0.125794606
A 2|CA 14.466381073 14.466379671 0.125794606
A 2|N 20.618701935 20.618698010 0.113915459
A 2|O 8.147552490 8.147552995 0.111610315
A 3|C 15.598532677 15.598531124 0.125794606
A 3|CA 14.466381073 14.466379671 0.125794606
A 3|N 20.618701935 20.618698010 0.113915459
A 3|O 10.268148422 10.268148981 0.111610315
A 3|SG 40.078346252 40.078344679 0.134041287
A 4|C 3.899633169 3.899632781 0.125794606
A 4|CA 14.592175484 14.592174277 0.125794606
A 4|CB 17.737039566 17.737039423 0.125794606
A 4|N 20.618701935 20.618698010 0.113915459
A 4|O 1.450934052 1.450934095 0.111610315
A 4|SE 42.337276459 42.337280697 0.142549767
A 5|C 5.031784534 5.031784233 0.125794606
A 5|CA 14.088996887 14.088995854 0.125794606
A 5|CB 14.969558716 14.969558095 0.125794606
A 5|N 20.618701935 20.618698010 0.113915459
A 5|O 0.000000000 0.000000000 0.111610315
A 6|C 4.277017117 4.277016598 0.125794606
A 6|CA 13.460023880 13.460022825 0.125794606
A 6|CB 32.706600189 32.706597518 0.125794606
A 6|N 20.618701935 20.618698010 0.113915459
A 6|O 2.343816757 2.343816615 0.111610315
A 7|C 5.031784534 5.031784233 0.125794606
A 7|CA 14.466381073 14.466379671 0.125794606
A 7|CB 29.435937881 29.435937766 0.125794606
A 7|HB2 6.371149540 6.371149901 0.088488193
A 7|N 20.618701935 20.618698010 0.113915459
A 7|O 2.343816757 2.343816615 0.111610315
A 8|C 16.730684280 16.730682576 0.125794606
A 8|CA 23.397796631 23.397796686 0.125794606
A 8|N 20.618701935 20.618698010 0.113915459
A 8|O 3.236699104 3.236699135 0.111610315
A 8|SG 42.893211365 43.027252984 0.134041287
A 9|C1 38.241561890 38.241560175 0.125794606
A 9|C2 25.033128738 25.033126562 0.125794606
A 9|N2 48.186244965 48.186238995 0.113915459
A 9|O5 18.527313232 18.527312291 0.111610315
A 10|ZN 43.712364197 43.712367582 0.101893631
A 11|O 76.229843140 76.229845149 0.111610315
A 12|O 76.453063965 76.453065779 0.111610315
A 13|C1' 42.015399933 42.015398350 0.125794606
A 13|OP1 10.937810898 10.937810871 0.111610315
A 13|P 81.631141663 81.631143511 0.134041287
A 14|C1' 34.090339661 34.090338182 0.125794606
A 14|OP1 2.455426931 2.455426930 0.111610315
A 14|P 36.727313995 36.727312516 0.134041287
A 15|C1' 34.090339661 34.090338182 0.125794606
A 15|OP1 2.455426931 2.455426930 0.111610315
A 15|P 36.727313995 36.727312516 0.134041287
A 16|C1' 76.105743408 76.105736532 0.125794606
A 16|OP1 11.607472420 11.607472761 0.111610315
A 16|P 47.852741241 47.852739299 0.134041287
R 0 B 1 MET 168.205444336 168.331225824 0.602909591
R 1 B 2 ALA 76.551025391 76.551016711 0.602909591
R 2 B 3 GLY 48.264419556 48.264414910 0.477114985
R 3 B 6 CYS 101.030113220 101.030102465 0.611156272
R 4 C 7 MSE 100.635757446 100.635759283 0.745459358
R 5 B 8 HIS 54.709041595 54.709036191 0.602909591
R 6 B 8 HIS 73.406158447 73.406151565 0.602909591
R 7 B 9 SER 78.267768860 78.267766197 0.691397784
R 8 B 10 CYS 106.877090454 107.011129390 0.611156272
R 9 D 201 NAG 129.988250732 129.988238022 0.477114985
R 10 E 202 ZN 43.712364197 43.712367582 0.101893631
R 11 F 301 HOH 76.229843140 76.229845149 0.111610315
R 12 F 302 HOH 76.453063965 76.453065779 0.111610315
R 13 G 1 DA 134.584350586 134.584352731 0.371446207
R 14 G 2 DC 73.273078918 73.273077628 0.371446207
R 15 G 3 DG 73.273078918 73.273077628 0.371446207
R 16 G 4 DT 135.565948486 135.565948592 0.371446207
T sasa 1551.026855469 1551.286575649 7.835937111
T rg 19.648984786
T rg_mass 19.740206217
T mass 1089.787875800
T center 35.061538458 19.599999941 18.723076857
T com 37.245468081 20.416514877 19.523209422
#sg_bonds_recorded 0
D 0 omega 179.999938965 1 1
D 0 psi 79.897369385 1 0
D 1 omega 179.999954224 1 1
D 1 phi 112.351028442 1 0
D 1 psi 67.354667664 1 0
D 2 omega -179.999954224 1 1
D 2 phi 0.000000000 1 0
D 2 psi 180.000000000 1 0
D 3 phi -103.580360413 1 0
D 5 omega 179.999923706 1 1
D 5 psi 118.125480652 1 0
D 6 omega 179.999923706 1 1
D 6 phi 90.478500366 1 0
D 6 psi 89.519584656 1 0
D 7 omega -179.999923706 1 1
D 7 phi 0.000000000 1 0
D 7 psi 180.000000000 1 0
D 8 phi -117.564285278 1 0
C 0 3 3.316624165
C 5 8 3.316626310
X 0 _
X 1 _
X 2 _
X 3 _
X 4 _
X 5 _
X 6 _
X 7 _
X 8 _
X 9 NA
X 10 NA
X 11 NA
X 12 NA
X 13 NA
X 14 NA
X 15 NA
X 16 NA
#rings 0

== mini.pdb
#atoms 65
#residues 17
A 0|C 23.649387360 23.775180503 0.125794606
A 0|CA 31.826036453 31.826035277 0.125794606
A 0|CB 33.461368561 33.461365153 0.125794606
A 0|N 67.437965393 67.437951501 0.113915459
A 0|O 11.830693245 11.830693391 0.111610315
A 1|C 5.031784534 5.031784233 0.125794606
A 1|CA 14.592175484 14.592174277 0.125794606
A 1|CB 33.964546204 33.964543576 0.125794606
A 1|N 20.618701935 20.618698010 0.113915459
A 1|O 2.343816757 2.343816615 0.111610315
A 2|C 5.031784534 5.031784233 0.125794606
A 2|CA 14.466381073 14.466379671 0.125794606
A 2|N 20.618701935 20.618698010 0.113915459
A 2|O 8.147552490 8.147552995 0.111610315
A 3|C 15.598532677 15.598531124 0.125794606
A 3|CA 14.466381073 14.466379671 0.125794606
A 3|N 20.618701935 20.618698010 0.113915459
A 3|O 10.268148422 10.268148981 0.111610315
A 3|SG 40.078346252 40.078344679 0.134041287
A 4|C 3.899633169 3.899632781 0.125794606
A 4|CA 14.592175484 14.592174277 0.125794606
A 4|CB 17.737039566 17.737039423 0.125794606
A 4|N 20.618701935 20.618698010 0.113915459
A 4|O 1.450934052 1.450934095 0.111610315
A 4|SE 42.337276459 42.337280697 0.142549767
A 5|C 5.031784534 5.031784233 0.125794606
A 5|CA 14.088996887 14.088995854 0.125794606
A 5|CB 14.969558716 14.969558095 0.125794606
A 5|N 20.618701935 20.618698010 0.113915459
A 5|O 0.000000000 0.000000000 0.111610315
A 6|C 4.277017117 4.277016598 0.125794606
A 6|CA 13.460023880 13.460022825 0.125794606
A 6|CB 32.706600189 32.706597518 0.125794606
A 6|N 20.618701935 20.618698010 0.113915459
A 6|O 2.343816757 2.343816615 0.111610315
A 7|C 5.031784534 5.031784233 0.125794606
A 7|CA 14.466381073 14.466379671 0.125794606
A 7|CB 29.435937881 29.435937766 0.125794606
A 7|HB2 6.371149540 6.371149901 0.088488193
A 7|N 20.618701935 20.618698010 0.113915459
A 7|O 2.343816757 2.343816615 0.111610315
A 8|C 16.730684280 16.730682576 0.125794606
A 8|CA 23.397796631 23.397796686 0.125794606
A 8|N 20.618701935 20.618698010 0.113915459
A 8|O 3.236699104 3.236699135 0.111610315
A 8|SG 42.893211365 43.027252984 0.134041287
A 9|C1 38.241561890 38.241560175 0.125794606
A 9|C2 25.033128738 25.033126562 0.125794606
A 9|N2 48.186244965 48.186238995 0.113915459
A 9|O5 18.527313232 18.527312291 0.111610315
A 10|ZN 43.712364197 43.712367582 0.101893631
A 11|O 76.229843140 76.229845149 0.111610315
A 12|O 76.453063965 76.453065779 0.111610315
A 13|C1' 42.015399933 42.015398350 0.125794606
A 13|OP1 10.937810898 10.937810871 0.111610315
A 13|P 81.631141663 81.631143511 0.134041287
A 14|C1' 34.090339661 34.090338182 0.125794606
A 14|OP1 2.455426931 2.455426930 0.111610315
A 14|P 36.727313995 36.727312516 0.134041287
A 15|C1' 34.090339661 34.090338182 0.125794606
A 15|OP1 2.455426931 2.455426930 0.111610315
A 15|P 36.727313995 36.727312516 0.134041287
A 16|C1' 76.105743408 76.105736532 0.125794606
A 16|OP1 11.607472420 11.607472761 0.111610315
A 16|P 47.852741241 47.852739299 0.134041287
R 0 A 1 MET 168.205444336 168.331225824 0.602909591
R 1 A 2 ALA 76.551025391 76.551016711 0.602909591
R 2 A 3 GLY 48.264419556 48.264414910 0.477114985
R 3 A 6 CYS 101.030113220 101.030102465 0.611156272
R 4 A 7 MSE 100.635757446 100.635759283 0.745459358
R 5 A 8 HIS 54.709041595 54.709036191 0.602909591
R 6 A 8 HIS 73.406158447 73.406151565 0.602909591
R 7 A 9 SER 78.267768860 78.267766197 0.691397784
R 8 A 10 CYS 106.877090454 107.011129390 0.611156272
R 9 A 201 NAG 129.988250732 129.988238022 0.477114985
R 10 A 202 ZN 43.712364197 43.712367582 0.101893631
R 11 A 301 HOH 76.229843140 76.229845149 0.111610315
R 12 A 302 HOH 76.453063965 76.453065779 0.111610315
R 13 B 1 DA 134.584350586 134.584352731 0.371446207
R 14 B 2 DC 73.273078918 73.273077628 0.371446207
R 15 B 3 DG 73.273078918 73.273077628 0.371446207
R 16 B 4 DT 135.565948486 135.565948592 0.371446207
T sasa 1551.026855469 1551.286575649 7.835937111
I A 53 1134.330322266 1134.590119071 6.350152282
I B 12 416.696441650 416.696456578 1.485784830
T rg 19.648984786
T rg_mass 19.740206217
T mass 1089.787875800
T center 35.061538458 19.599999941 18.723076857
T com 37.245468081 20.416514877 19.523209422
#sg_bonds_recorded 0
D 0 omega 179.999938965 1 1
D 0 psi 79.897369385 1 0
D 1 omega 179.999954224 1 1
D 1 phi 112.351028442 1 0
D 1 psi 67.354667664 1 0
D 2 omega -179.999954224 1 1
D 2 phi 0.000000000 1 0
D 2 psi 180.000000000 1 0
D 3 omega -179.999923706 1 1
D 3 phi -103.580360413 1 0
D 3 psi -75.897666931 1 0
D 4 omega 180.000000000 1 1
D 4 phi -117.564285278 1 0
D 4 psi -61.874473572 1 0
D 5 omega 179.999923706 1 1
D 5 phi 62.435672760 1 0
D 5 psi 118.125480652 1 0
D 6 omega 179.999923706 1 1
D 6 phi 90.478500366 1 0
D 6 psi 89.519584656 1 0
D 7 omega -179.999923706 1 1
D 7 phi 0.000000000 1 0
D 7 psi 180.000000000 1 0
D 8 phi -117.564285278 1 0
C 0 3 3.316624165
C 0 4 6.324555397
C 1 4 3.316625595
C 1 5 6.324555874
C 2 5 4.743416786
C 2 6 7.968688488
C 3 6 3.316624403
C 3 7 6.324554443
C 4 7 2.549508572
C 4 8 4.847680092
C 5 8 3.316626310
H A 1 - 3 0
H A 2 - 2 1
H A 3 - 2 2
H A 8 - 3 2
H A 8 A 2 2
H A 9 - 1 2
X 0 _
X 1 _
X 2 _
X 3 _
X 4 _
X 5 _
X 6 _
X 7 _
X 8 _
X 9 NA
X 10 NA
X 11 NA
X 12 NA
X 13 NA
X 14 NA
X 15 NA
X 16 NA
#rings 0

== nmr.cif
#atoms 12
#residues 3
A 0|C 22.391441345 22.391439839 0.125794606
A 0|CA 22.643030167 22.643029051 0.125794606
A 0|N 48.527996063 48.527985370 0.113915459
A 0|O 28.349021912 28.349020012 0.111610315
A 1|C 3.773838282 3.773838175 0.125794606
A 1|CA 3.899633169 3.899632781 0.125794606
A 1|N 10.252392769 10.252391275 0.113915459
A 1|O 10.156538010 10.156538666 0.111610315
A 2|C 23.146209717 23.272002080 0.125794606
A 2|CA 22.014057159 22.014056022 0.125794606
A 2|N 29.162363052 29.162357406 0.113915459
A 2|O 47.434383392 47.434383878 0.111610315
R 0 A 1 GLY 121.911491394 121.911474272 0.477114985
R 1 A 2 SER 28.082403183 28.082400897 0.477114985
R 2 A 3 TRP 121.757019043 121.882799385 0.477114985
T sasa 271.750915527 271.876674554 1.431344956
T rg 2.245365342
T rg_mass 2.327798038
T mass 162.083130000
T center 8.249999881 7.500000000 5.750000030
T com 8.332986866 7.555324664 5.777662342
#sg_bonds_recorded 0
D 0 omega 180.000000000 0 1
D 0 psi 180.000000000 0 0
D 1 omega 180.000000000 0 1
D 1 phi -173.531188965 0 0
D 1 psi 0.000000000 0 0
D 2 phi 6.468796730 0 0
B 0 2 -0.980201721 0
B 2 1 -0.559330940 0
X 0 _
X 1 _
X 2 _
#rings 0

== nmr.pdb
#atoms 12
#residues 3
A 0|C 22.391441345 22.391439839 0.125794606
A 0|CA 22.643030167 22.643029051 0.125794606
A 0|N 48.527996063 48.527985370 0.113915459
A 0|O 28.349021912 28.349020012 0.111610315
A 1|C 3.773838282 3.773838175 0.125794606
A 1|CA 3.899633169 3.899632781 0.125794606
A 1|N 10.252392769 10.252391275 0.113915459
A 1|O 10.156538010 10.156538666 0.111610315
A 2|C 23.146209717 23.272002080 0.125794606
A 2|CA 22.014057159 22.014056022 0.125794606
A 2|N 29.162363052 29.162357406 0.113915459
A 2|O 47.434383392 47.434383878 0.111610315
R 0 A 1 GLY 121.911491394 121.911474272 0.477114985
R 1 A 2 SER 28.082403183 28.082400897 0.477114985
R 2 A 3 TRP 121.757019043 121.882799385 0.477114985
T sasa 271.750915527 271.876674554 1.431344956
I A 12 271.750885010 271.876674554 1.431344956
T rg 2.245365342
T rg_mass 2.327798038
T mass 162.083130000
T center 8.249999881 7.500000000 5.750000030
T com 8.332986866 7.555324664 5.777662342
#sg_bonds_recorded 0
D 0 omega 180.000000000 0 1
D 0 psi 180.000000000 0 0
D 1 omega 180.000000000 0 1
D 1 phi -173.531188965 0 0
D 1 psi 0.000000000 0 0
D 2 phi 6.468796730 0 0
H A 1 - 0 2
B 0 2 -0.980201721 0
B 2 1 -0.559330940 0
X 0 _
X 1 _
X 2 _
#rings 0

== pdb1gdr.ent refused
# mdtraj: 'NoneType' object has no attribute 'norm'

== quirks.cif refused
# mdtraj: could not convert string to float: '.'

== rna.cif
#atoms 129
#residues 6
A 0|C1' 9.686185837 9.686184649 0.125794606
A 0|C2 28.555377960 28.555375525 0.125794606
A 0|C2' 0.000000000 0.000000000 0.125794606
A 0|C3' 0.000000000 0.000000000 0.125794606
A 0|C4 3.899633169 3.899632781 0.125794606
A 0|C4' 10.063569069 10.063568467 0.125794606
A 0|C5 3.270659924 3.270659752 0.125794606
A 0|C5' 23.649387360 23.649385897 0.125794606
A 0|C6 4.151222229 4.151221993 0.125794606
A 0|C8 15.346942902 15.346941912 0.125794606
A 0|N1 17.429069519 17.429065168 0.113915459
A 0|N3 11.163716316 11.163714944 0.113915459
A 0|N6 40.212162018 40.212156891 0.113915459
A 0|N7 13.669857025 13.669855034 0.113915459
A 0|N9 0.797408342 0.797408210 0.113915459
A 0|O2' 32.925041199 32.925042927 0.111610315
A 0|O3' 7.477890491 7.477891105 0.111610315
A 0|O4' 14.286120415 14.286120321 0.111610315
A 0|O5' 0.111610316 0.111610315 0.111610315
A 0|OP1 44.309295654 44.309295058 0.111610315
A 0|OP2 38.840389252 38.840389622 0.111610315
A 0|P 21.580646515 21.580647135 0.134041287
A 1|C1' 1.006356955 1.006356847 0.125794606
A 1|C2 0.000000000 0.000000000 0.125794606
A 1|C2' 0.000000000 0.000000000 0.125794606
A 1|C3' 0.000000000 0.000000000 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 9.686185837 9.686184649 0.125794606
A 1|C5 4.151222229 4.151221993 0.125794606
A 1|C5' 16.101711273 16.101709547 0.125794606
A 1|C6 0.377383828 0.377383818 0.125794606
A 1|N1 0.000000000 0.000000000 0.113915459
A 1|N3 5.126196384 5.126195638 0.113915459
A 1|N4 26.770135880 26.770132775 0.113915459
A 1|O2 18.192480087 18.192481346 0.111610315
A 1|O2' 30.581226349 30.581226312 0.111610315
A 1|O3' 7.143060207 7.143060160 0.111610315
A 1|O4' 2.790257931 2.790257875 0.111610315
A 1|O5' 0.000000000 0.000000000 0.111610315
A 1|OP1 42.746749878 42.746750648 0.111610315
A 1|OP2 26.116811752 26.116813712 0.111610315
A 1|P 0.938289046 0.938289006 0.134041287
A 2|C1' 2.893276215 2.893275934 0.125794606
A 2|C2 5.031784534 5.031784233 0.125794606
A 2|C2' 0.000000000 0.000000000 0.125794606
A 2|C3' 0.125794619 0.125794606 0.125794606
A 2|C4 0.754767656 0.754767635 0.125794606
A 2|C4' 10.189363480 10.189363073 0.125794606
A 2|C5 0.125794619 0.125794606 0.125794606
A 2|C5' 14.843765259 14.843763489 0.125794606
A 2|C6 0.880562305 0.880562241 0.125794606
A 2|C8 2.138508558 2.138508299 0.125794606
A 2|N1 11.277632713 11.277630403 0.113915459
A 2|N2 5.695774078 5.695772931 0.113915459
A 2|N3 2.620055914 2.620055548 0.113915459
A 2|N7 12.644617081 12.644615906 0.113915459
A 2|N9 0.000000000 0.000000000 0.113915459
A 2|O2' 2.901868105 2.901868190 0.111610315
A 2|O3' 5.134074211 5.134074490 0.111610315
A 2|O4' 4.241191864 4.241191970 0.111610315
A 2|O5' 0.000000000 0.000000000 0.111610315
A 2|O6 36.384960175 36.496573007 0.111610315
A 2|OP1 39.286830902 39.286830882 0.111610315
A 2|OP2 28.572240829 28.572240642 0.111610315
A 2|P 0.804247737 0.804247719 0.134041287
A 3|C1' 6.415524960 6.415524898 0.125794606
A 3|C2 5.534963131 5.534962657 0.125794606
A 3|C2' 0.000000000 0.000000000 0.125794606
A 3|C3' 0.000000000 0.000000000 0.125794606
A 3|C4 5.031784534 5.031784233 0.125794606
A 3|C4' 10.566747665 10.566746890 0.125794606
A 3|C5 15.472737312 15.472736518 0.125794606
A 3|C5' 23.900976181 23.900975109 0.125794606
A 3|C6 3.270659924 3.270659752 0.125794606
A 3|N1 0.911323845 0.911323669 0.113915459
A 3|N3 12.530702591 12.530700448 0.113915459
A 3|O2 30.916055679 30.916057257 0.111610315
A 3|O2' 27.790969849 27.790968437 0.111610315
A 3|O3' 4.017971516 4.017971340 0.111610315
A 3|O4 40.514545441 40.514544347 0.111610315
A 3|O4' 11.607472420 11.607472761 0.111610315
A 3|O5' 0.000000000 0.000000000 0.111610315
A 3|OP1 29.688343048 29.688343792 0.111610315
A 3|OP2 23.549776077 23.549776466 0.111610315
A 3|P 0.804247737 0.804247719 0.134041287
A 4|C1' 2.390097618 2.390097511 0.125794606
A 4|C2 22.139852524 22.139850627 0.125794606
A 4|C2' 0.000000000 0.000000000 0.125794606
A 4|C3' 0.000000000 0.000000000 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 9.811979294 9.811979255 0.125794606
A 4|C5 0.000000000 0.000000000 0.125794606
A 4|C5' 20.756111145 20.756109963 0.125794606
A 4|C6 0.000000000 0.000000000 0.125794606
A 4|C8 0.000000000 0.000000000 0.125794606
A 4|N1 8.543660164 8.543659396 0.113915459
A 4|N3 10.594139099 10.594137651 0.113915459
A 4|N6 23.010925293 23.010922640 0.113915459
A 4|N7 0.000000000 0.000000000 0.113915459
A 4|N9 0.000000000 0.000000000 0.113915459
A 4|O2' 27.232917786 27.232916862 0.111610315
A 4|O3' 5.245684624 5.245684805 0.111610315
A 4|O4' 2.455426931 2.455426930 0.111610315
A 4|O5' 0.000000000 0.000000000 0.111610315
A 4|OP1 36.384960175 36.384962692 0.111610315
A 4|OP2 2.232206345 2.232206300 0.111610315
A 4|P 0.000000000 0.000000000 0.134041287
A 5|C1' 5.786552429 5.786551869 0.125794606
A 5|C2 24.781538010 24.781537350 0.125794606
A 5|C2' 11.698898315 11.698898343 0.125794606
A 5|C3' 6.541319847 6.541319504 0.125794606
A 5|C4 3.019070625 3.019070540 0.125794606
A 5|C4' 10.315157890 10.315157679 0.125794606
A 5|C5 3.522249222 3.522248963 0.125794606
A 5|C5' 18.240219116 18.240217846 0.125794606
A 5|C6 4.025427818 4.025427387 0.125794606
A 5|C8 8.554034233 8.554033197 0.125794606
A 5|N1 11.733294487 11.733292237 0.113915459
A 5|N3 13.442026138 13.442024117 0.113915459
A 5|N6 20.390871048 20.390867092 0.113915459
A 5|N7 6.948844433 6.948842976 0.113915459
A 5|N9 0.000000000 0.000000000 0.113915459
A 5|O2' 42.411918640 42.411919702 0.111610315
A 5|O3' 42.746749878 42.746750648 0.111610315
A 5|O4' 5.134074211 5.134074490 0.111610315
A 5|O5' 2.901868105 2.901868190 0.111610315
A 5|OP1 44.420902252 44.420905373 0.111610315
A 5|OP2 22.098842621 22.098842371 0.111610315
A 5|P 2.010619164 2.010619298 0.134041287
R 0 A 2657 A 341.426208496 341.426167708 2.631226528
R 1 A 2658 C 191.728057861 191.728064324 2.389211320
R 2 A 2659 G 186.547088623 186.658715806 2.742836843
R 3 A 2660 U 252.524810791 252.524796293 2.386906176
R 4 A 2661 A 170.797943115 170.797954634 2.631226528
R 5 A 2662 A 310.724456787 310.724469172 2.631226528
T sasa 1453.748535156 1453.860167938 15.412633924
T rg 7.226643778
T rg_mass 7.282125431
T mass 1872.613013200
T center 0.578085282 11.204038796 5.335395333
T com 0.703841662 11.175789697 5.122651711
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
N 0 beta 174.510848999 174.510809781 1 1
N 0 gamma 50.163192749 50.163244125 1 1
N 0 delta 83.705940247 83.705869669 1 1
N 0 epsilon -145.098236084 -145.098206112 1 1
N 0 zeta -61.145713806 -61.145716365 1 1
N 0 nu0 -6.422471046 -6.422497336 1 1
N 0 nu1 -21.700555801 -21.700493824 1 1
N 0 nu2 39.923248291 39.923173859 1 1
N 0 nu3 -44.451622009 -44.451568233 1 1
N 0 nu4 32.032886505 32.032863594 1 1
N 0 chi -171.097717285 -171.097742644 1 1
N 1 alpha -72.025283813 -72.025289019 1 1
N 1 beta 172.711410522 172.711384576 1 1
N 1 gamma 51.466228485 51.466248741 1 1
N 1 delta 84.041664124 84.041661799 1 1
N 1 epsilon -151.765899658 -151.765904193 1 1
N 1 zeta -62.875064850 -62.875066985 1 1
N 1 nu0 -0.039892726 -0.039897885 1 1
N 1 nu1 -28.482141495 -28.482140381 1 1
N 1 nu2 44.617687225 44.617677386 1 1
N 1 nu3 -44.445411682 -44.445414414 1 1
N 1 nu4 28.389238358 28.389240371 1 1
N 1 chi -165.495803833 -165.495827392 1 1
N 2 alpha -71.797294617 -71.797308621 1 1
N 2 beta -179.432250977 -179.432258166 1 1
N 2 gamma 49.416900635 49.416901016 1 1
N 2 delta 80.934616089 80.934617134 1 1
N 2 epsilon -135.674407959 -135.674410642 1 1
N 2 zeta -64.437660217 -64.437669229 1 1
N 2 nu0 -9.429694176 -9.429683567 1 1
N 2 nu1 -20.594987869 -20.594996943 1 1
N 2 nu2 40.133102417 40.133112589 1 1
N 2 nu3 -45.311626434 -45.311622502 1 1
N 2 nu4 35.509262085 35.509249608 1 1
N 2 chi -172.863876343 -172.863889904 1 1
N 3 alpha 166.225952148 166.225947289 1 1
N 3 beta 136.320617676 136.320641889 1 1
N 3 gamma 51.817363739 51.817369890 1 1
N 3 delta 88.966217041 88.966232583 1 1
N 3 epsilon -124.279571533 -124.279562798 1 1
N 3 zeta -88.059791565 -88.059810580 1 1
N 3 nu0 -8.918388367 -8.918383491 1 1
N 3 nu1 -14.612151146 -14.612156716 1 1
N 3 nu2 31.260892868 31.260906815 1 1
N 3 nu3 -37.448791504 -37.448814047 1 1
N 3 nu4 29.015144348 29.015152492 1 1
N 3 chi -157.275955200 -157.275937671 1 1
N 4 alpha -63.570930481 -63.570948502 1 1
N 4 beta 139.701675415 139.701691663 1 1
N 4 gamma 65.553230286 65.553246303 1 1
N 4 delta 89.304771423 89.304812821 1 1
N 4 epsilon -148.659805298 -148.659831738 1 1
N 4 zeta -74.776107788 -74.776142387 1 1
N 4 nu0 7.247423649 7.247377689 1 1
N 4 nu1 -28.682626724 -28.682597659 1 1
N 4 nu2 38.253871918 38.253852325 1 1
N 4 nu3 -34.956146240 -34.956156436 1 1
N 4 nu4 17.541166306 17.541213085 1 1
N 4 chi -130.899520874 -130.899508989 1 1
N 5 alpha -65.448730469 -65.448725605 1 1
N 5 beta 164.552764893 164.552748970 1 1
N 5 gamma 51.391742706 51.391761549 1 1
N 5 delta 89.520225525 89.520227550 1 1
N 5 nu0 0.011179343 0.011176226 1 1
N 5 nu1 -21.084617615 -21.084640109 1 1
N 5 nu2 32.933906555 32.933933571 1 1
N 5 nu3 -33.877082825 -33.877119455 1 1
N 5 nu4 21.431945801 21.431971875 1 1
N 5 chi -130.898025513 -130.898027494 1 1
Q 0 26.479508244 44.602302505
Q 1 17.914935664 46.891244333
Q 2 29.420187476 46.074882758
Q 3 32.277877314 36.974657236
Q 4 8.009985463 38.630761401
Q 5 18.651661831 34.759458397
W 1 2 CG 19 3 5.326706987 10.066729419 3.610044986 3.722743988 5.208480835 7.213010788 5.326706764 10.066721418 3.610044137 3.722743881 5.208480873 7.213010744
W 2 3 GU 28 2 9.262039796 28.756437053 6.961229254 12.137027740 10.031263351 9.262039717 28.756435352 6.961229246 12.137027890 10.031263430
W 3 4 UA 20 2 3.684061287 18.623730796 3.646229553 4.151460171 3.619714975 3.684061414 18.623693252 3.646229829 4.151460225 3.619715320
W 3 5 UA 20 2 7.408545375 29.568600183 7.284205736 8.294257164 7.399545670 7.408545578 29.568593345 7.284206006 8.294257110 7.399546202
#rings 10
P 0|5 1|6
P 0|6 1|6
P 1|6 2|5
P 3|6 4|5
P 3|6 4|6
P 4|5 5|5
P 4|5 5|6
P 4|6 5|6

== rna.pdb
#atoms 129
#residues 6
A 0|C1' 9.686185837 9.686184649 0.125794606
A 0|C2 28.555377960 28.555375525 0.125794606
A 0|C2' 0.000000000 0.000000000 0.125794606
A 0|C3' 0.000000000 0.000000000 0.125794606
A 0|C4 3.899633169 3.899632781 0.125794606
A 0|C4' 10.063569069 10.063568467 0.125794606
A 0|C5 3.270659924 3.270659752 0.125794606
A 0|C5' 23.649387360 23.649385897 0.125794606
A 0|C6 4.151222229 4.151221993 0.125794606
A 0|C8 15.346942902 15.346941912 0.125794606
A 0|N1 17.429069519 17.429065168 0.113915459
A 0|N3 11.163716316 11.163714944 0.113915459
A 0|N6 40.212162018 40.212156891 0.113915459
A 0|N7 13.669857025 13.669855034 0.113915459
A 0|N9 0.797408342 0.797408210 0.113915459
A 0|O2' 32.925041199 32.925042927 0.111610315
A 0|O3' 7.477890491 7.477891105 0.111610315
A 0|O4' 14.286120415 14.286120321 0.111610315
A 0|O5' 0.111610316 0.111610315 0.111610315
A 0|OP1 44.309295654 44.309295058 0.111610315
A 0|OP2 38.840389252 38.840389622 0.111610315
A 0|P 21.580646515 21.580647135 0.134041287
A 1|C1' 1.006356955 1.006356847 0.125794606
A 1|C2 0.000000000 0.000000000 0.125794606
A 1|C2' 0.000000000 0.000000000 0.125794606
A 1|C3' 0.000000000 0.000000000 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 9.686185837 9.686184649 0.125794606
A 1|C5 4.151222229 4.151221993 0.125794606
A 1|C5' 16.101711273 16.101709547 0.125794606
A 1|C6 0.377383828 0.377383818 0.125794606
A 1|N1 0.000000000 0.000000000 0.113915459
A 1|N3 5.126196384 5.126195638 0.113915459
A 1|N4 26.770135880 26.770132775 0.113915459
A 1|O2 18.192480087 18.192481346 0.111610315
A 1|O2' 30.581226349 30.581226312 0.111610315
A 1|O3' 7.143060207 7.143060160 0.111610315
A 1|O4' 2.790257931 2.790257875 0.111610315
A 1|O5' 0.000000000 0.000000000 0.111610315
A 1|OP1 42.746749878 42.746750648 0.111610315
A 1|OP2 26.116811752 26.116813712 0.111610315
A 1|P 0.938289046 0.938289006 0.134041287
A 2|C1' 2.893276215 2.893275934 0.125794606
A 2|C2 5.031784534 5.031784233 0.125794606
A 2|C2' 0.000000000 0.000000000 0.125794606
A 2|C3' 0.125794619 0.125794606 0.125794606
A 2|C4 0.754767656 0.754767635 0.125794606
A 2|C4' 10.189363480 10.189363073 0.125794606
A 2|C5 0.125794619 0.125794606 0.125794606
A 2|C5' 14.843765259 14.843763489 0.125794606
A 2|C6 0.880562305 0.880562241 0.125794606
A 2|C8 2.138508558 2.138508299 0.125794606
A 2|N1 11.277632713 11.277630403 0.113915459
A 2|N2 5.695774078 5.695772931 0.113915459
A 2|N3 2.620055914 2.620055548 0.113915459
A 2|N7 12.644617081 12.644615906 0.113915459
A 2|N9 0.000000000 0.000000000 0.113915459
A 2|O2' 2.901868105 2.901868190 0.111610315
A 2|O3' 5.134074211 5.134074490 0.111610315
A 2|O4' 4.241191864 4.241191970 0.111610315
A 2|O5' 0.000000000 0.000000000 0.111610315
A 2|O6 36.384960175 36.496573007 0.111610315
A 2|OP1 39.286830902 39.286830882 0.111610315
A 2|OP2 28.572240829 28.572240642 0.111610315
A 2|P 0.804247737 0.804247719 0.134041287
A 3|C1' 6.415524960 6.415524898 0.125794606
A 3|C2 5.534963131 5.534962657 0.125794606
A 3|C2' 0.000000000 0.000000000 0.125794606
A 3|C3' 0.000000000 0.000000000 0.125794606
A 3|C4 5.031784534 5.031784233 0.125794606
A 3|C4' 10.566747665 10.566746890 0.125794606
A 3|C5 15.472737312 15.472736518 0.125794606
A 3|C5' 23.900976181 23.900975109 0.125794606
A 3|C6 3.270659924 3.270659752 0.125794606
A 3|N1 0.911323845 0.911323669 0.113915459
A 3|N3 12.530702591 12.530700448 0.113915459
A 3|O2 30.916055679 30.916057257 0.111610315
A 3|O2' 27.790969849 27.790968437 0.111610315
A 3|O3' 4.017971516 4.017971340 0.111610315
A 3|O4 40.514545441 40.514544347 0.111610315
A 3|O4' 11.607472420 11.607472761 0.111610315
A 3|O5' 0.000000000 0.000000000 0.111610315
A 3|OP1 29.688343048 29.688343792 0.111610315
A 3|OP2 23.549776077 23.549776466 0.111610315
A 3|P 0.804247737 0.804247719 0.134041287
A 4|C1' 2.390097618 2.390097511 0.125794606
A 4|C2 22.139852524 22.139850627 0.125794606
A 4|C2' 0.000000000 0.000000000 0.125794606
A 4|C3' 0.000000000 0.000000000 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 9.811979294 9.811979255 0.125794606
A 4|C5 0.000000000 0.000000000 0.125794606
A 4|C5' 20.756111145 20.756109963 0.125794606
A 4|C6 0.000000000 0.000000000 0.125794606
A 4|C8 0.000000000 0.000000000 0.125794606
A 4|N1 8.543660164 8.543659396 0.113915459
A 4|N3 10.594139099 10.594137651 0.113915459
A 4|N6 23.010925293 23.010922640 0.113915459
A 4|N7 0.000000000 0.000000000 0.113915459
A 4|N9 0.000000000 0.000000000 0.113915459
A 4|O2' 27.232917786 27.232916862 0.111610315
A 4|O3' 5.245684624 5.245684805 0.111610315
A 4|O4' 2.455426931 2.455426930 0.111610315
A 4|O5' 0.000000000 0.000000000 0.111610315
A 4|OP1 36.384960175 36.384962692 0.111610315
A 4|OP2 2.232206345 2.232206300 0.111610315
A 4|P 0.000000000 0.000000000 0.134041287
A 5|C1' 5.786552429 5.786551869 0.125794606
A 5|C2 24.781538010 24.781537350 0.125794606
A 5|C2' 11.698898315 11.698898343 0.125794606
A 5|C3' 6.541319847 6.541319504 0.125794606
A 5|C4 3.019070625 3.019070540 0.125794606
A 5|C4' 10.315157890 10.315157679 0.125794606
A 5|C5 3.522249222 3.522248963 0.125794606
A 5|C5' 18.240219116 18.240217846 0.125794606
A 5|C6 4.025427818 4.025427387 0.125794606
A 5|C8 8.554034233 8.554033197 0.125794606
A 5|N1 11.733294487 11.733292237 0.113915459
A 5|N3 13.442026138 13.442024117 0.113915459
A 5|N6 20.390871048 20.390867092 0.113915459
A 5|N7 6.948844433 6.948842976 0.113915459
A 5|N9 0.000000000 0.000000000 0.113915459
A 5|O2' 42.411918640 42.411919702 0.111610315
A 5|O3' 42.746749878 42.746750648 0.111610315
A 5|O4' 5.134074211 5.134074490 0.111610315
A 5|O5' 2.901868105 2.901868190 0.111610315
A 5|OP1 44.420902252 44.420905373 0.111610315
A 5|OP2 22.098842621 22.098842371 0.111610315
A 5|P 2.010619164 2.010619298 0.134041287
R 0 A 2657 A 341.426208496 341.426167708 2.631226528
R 1 A 2658 C 191.728057861 191.728064324 2.389211320
R 2 A 2659 G 186.547088623 186.658715806 2.742836843
R 3 A 2660 U 252.524810791 252.524796293 2.386906176
R 4 A 2661 A 170.797943115 170.797954634 2.631226528
R 5 A 2662 A 310.724456787 310.724469172 2.631226528
T sasa 1453.748535156 1453.860167938 15.412633924
I A 129 1453.748657227 1453.860167938 15.412633924
T rg 7.226643778
T rg_mass 7.282125431
T mass 1872.613013200
T center 0.578085282 11.204038796 5.335395333
T com 0.703841662 11.175789697 5.122651711
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
N 0 beta 174.510848999 174.510809781 1 1
N 0 gamma 50.163192749 50.163244125 1 1
N 0 delta 83.705940247 83.705869669 1 1
N 0 epsilon -145.098236084 -145.098206112 1 1
N 0 zeta -61.145713806 -61.145716365 1 1
N 0 nu0 -6.422471046 -6.422497336 1 1
N 0 nu1 -21.700555801 -21.700493824 1 1
N 0 nu2 39.923248291 39.923173859 1 1
N 0 nu3 -44.451622009 -44.451568233 1 1
N 0 nu4 32.032886505 32.032863594 1 1
N 0 chi -171.097717285 -171.097742644 1 1
N 1 alpha -72.025283813 -72.025289019 1 1
N 1 beta 172.711410522 172.711384576 1 1
N 1 gamma 51.466228485 51.466248741 1 1
N 1 delta 84.041664124 84.041661799 1 1
N 1 epsilon -151.765899658 -151.765904193 1 1
N 1 zeta -62.875064850 -62.875066985 1 1
N 1 nu0 -0.039892726 -0.039897885 1 1
N 1 nu1 -28.482141495 -28.482140381 1 1
N 1 nu2 44.617687225 44.617677386 1 1
N 1 nu3 -44.445411682 -44.445414414 1 1
N 1 nu4 28.389238358 28.389240371 1 1
N 1 chi -165.495803833 -165.495827392 1 1
N 2 alpha -71.797294617 -71.797308621 1 1
N 2 beta -179.432250977 -179.432258166 1 1
N 2 gamma 49.416900635 49.416901016 1 1
N 2 delta 80.934616089 80.934617134 1 1
N 2 epsilon -135.674407959 -135.674410642 1 1
N 2 zeta -64.437660217 -64.437669229 1 1
N 2 nu0 -9.429694176 -9.429683567 1 1
N 2 nu1 -20.594987869 -20.594996943 1 1
N 2 nu2 40.133102417 40.133112589 1 1
N 2 nu3 -45.311626434 -45.311622502 1 1
N 2 nu4 35.509262085 35.509249608 1 1
N 2 chi -172.863876343 -172.863889904 1 1
N 3 alpha 166.225952148 166.225947289 1 1
N 3 beta 136.320617676 136.320641889 1 1
N 3 gamma 51.817363739 51.817369890 1 1
N 3 delta 88.966217041 88.966232583 1 1
N 3 epsilon -124.279571533 -124.279562798 1 1
N 3 zeta -88.059791565 -88.059810580 1 1
N 3 nu0 -8.918388367 -8.918383491 1 1
N 3 nu1 -14.612151146 -14.612156716 1 1
N 3 nu2 31.260892868 31.260906815 1 1
N 3 nu3 -37.448791504 -37.448814047 1 1
N 3 nu4 29.015144348 29.015152492 1 1
N 3 chi -157.275955200 -157.275937671 1 1
N 4 alpha -63.570930481 -63.570948502 1 1
N 4 beta 139.701675415 139.701691663 1 1
N 4 gamma 65.553230286 65.553246303 1 1
N 4 delta 89.304771423 89.304812821 1 1
N 4 epsilon -148.659805298 -148.659831738 1 1
N 4 zeta -74.776107788 -74.776142387 1 1
N 4 nu0 7.247423649 7.247377689 1 1
N 4 nu1 -28.682626724 -28.682597659 1 1
N 4 nu2 38.253871918 38.253852325 1 1
N 4 nu3 -34.956146240 -34.956156436 1 1
N 4 nu4 17.541166306 17.541213085 1 1
N 4 chi -130.899520874 -130.899508989 1 1
N 5 alpha -65.448730469 -65.448725605 1 1
N 5 beta 164.552764893 164.552748970 1 1
N 5 gamma 51.391742706 51.391761549 1 1
N 5 delta 89.520225525 89.520227550 1 1
N 5 nu0 0.011179343 0.011176226 1 1
N 5 nu1 -21.084617615 -21.084640109 1 1
N 5 nu2 32.933906555 32.933933571 1 1
N 5 nu3 -33.877082825 -33.877119455 1 1
N 5 nu4 21.431945801 21.431971875 1 1
N 5 chi -130.898025513 -130.898027494 1 1
Q 0 26.479508244 44.602302505
Q 1 17.914935664 46.891244333
Q 2 29.420187476 46.074882758
Q 3 32.277877314 36.974657236
Q 4 8.009985463 38.630761401
Q 5 18.651661831 34.759458397
W 1 2 CG 19 3 5.326706987 10.066729419 3.610044986 3.722743988 5.208480835 7.213010788 5.326706764 10.066721418 3.610044137 3.722743881 5.208480873 7.213010744
W 2 3 GU 28 2 9.262039796 28.756437053 6.961229254 12.137027740 10.031263351 9.262039717 28.756435352 6.961229246 12.137027890 10.031263430
W 3 4 UA 20 2 3.684061287 18.623730796 3.646229553 4.151460171 3.619714975 3.684061414 18.623693252 3.646229829 4.151460225 3.619715320
W 3 5 UA 20 2 7.408545375 29.568600183 7.284205736 8.294257164 7.399545670 7.408545578 29.568593345 7.284206006 8.294257110 7.399546202
#rings 10
P 0|5 1|6
P 0|6 1|6
P 1|6 2|5
P 3|6 4|5
P 3|6 4|6
P 4|5 5|5
P 4|5 5|6
P 4|6 5|6

== sheet.cif
#atoms 459
#residues 60
A 0|C 0.125794619 0.125794606 0.125794606
A 0|CA 2.641686916 2.641686723 0.125794606
A 0|CB 24.907333374 24.907331956 0.125794606
A 0|CD 13.963201523 13.963201248 0.125794606
A 0|CE 25.662099838 25.662099591 0.125794606
A 0|CG 17.988630295 17.988628635 0.125794606
A 0|N 38.503433228 38.503425012 0.113915459
A 0|NZ 48.072330475 48.072323536 0.113915459
A 0|O 0.000000000 0.000000000 0.111610315
A 1|C 0.000000000 0.000000000 0.125794606
A 1|CA 6.541319847 6.541319504 0.125794606
A 1|CB 8.679827690 8.679827803 0.125794606
A 1|CE 60.255615234 60.255616196 0.125794606
A 1|CG 16.730684280 16.730682576 0.125794606
A 1|N 3.759210825 3.759210134 0.113915459
A 1|O 1.004492879 1.004492835 0.111610315
A 1|SD 25.735927582 25.735927018 0.134041287
A 2|C 1.006356955 1.006356847 0.125794606
A 2|CA 0.000000000 0.000000000 0.125794606
A 2|CB 9.937774658 9.937773861 0.125794606
A 2|CG2 24.907333374 24.907331956 0.125794606
A 2|N 0.000000000 0.000000000 0.113915459
A 2|O 0.000000000 0.000000000 0.111610315
A 2|OG1 29.799953461 29.799954107 0.111610315
A 3|C 0.000000000 0.000000000 0.125794606
A 3|CA 6.541319847 6.541319504 0.125794606
A 3|CB 10.440953255 10.440952285 0.125794606
A 3|CD 1.761124611 1.761124482 0.125794606
A 3|CG 1.886919141 1.886919088 0.125794606
A 3|N 3.075717926 3.075717383 0.113915459
A 3|NE2 26.656223297 26.656217316 0.113915459
A 3|O 0.000000000 0.000000000 0.111610315
A 3|OE1 36.608184814 36.608183322 0.111610315
A 4|C 0.000000000 0.000000000 0.125794606
A 4|CA 0.628973067 0.628973029 0.125794606
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A 4|CG1 5.786552429 5.786551869 0.125794606
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A 12|CA 10.944130898 10.944130708 0.125794606
A 12|CB 32.077625275 32.077624489 0.125794606
A 12|CD 15.095353127 15.095352700 0.125794606
A 12|CG 35.851463318 35.851462664 0.125794606
A 12|N 0.341746449 0.341746376 0.113915459
A 12|O 32.143772125 32.143770722 0.111610315
A 13|C 1.006356955 1.006356847 0.125794606
A 13|CA 1.509535313 1.509535270 0.125794606
A 13|CB 50.695228577 50.695226153 0.125794606
A 13|N 0.113915481 0.113915459 0.113915459
A 13|O 19.196973801 19.196974181 0.111610315
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A 14|CA 6.541319847 6.541319504 0.125794606
A 14|CB 6.163936138 6.163935686 0.125794606
A 14|CE 8.050855637 8.050854774 0.125794606
A 14|CG 0.880562305 0.880562241 0.125794606
A 14|N 1.480901241 1.480900962 0.113915459
A 14|O 27.567747116 27.567747807 0.111610315
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A 15|CA 3.144865513 3.144865146 0.125794606
A 15|CB 20.252933502 20.252931540 0.125794606
A 15|CD1 9.560390472 9.560390044 0.125794606
A 15|CD2 26.165279388 26.165278014 0.125794606
A 15|CE1 8.931417465 8.931417014 0.125794606
A 15|CE2 32.203422546 32.203419094 0.125794606
A 15|CG 3.019070625 3.019070540 0.125794606
A 15|CZ 6.667114735 6.667114109 0.125794606
A 15|N 3.645295382 3.759210134 0.113915459
A 15|O 27.344528198 27.344527177 0.111610315
A 15|OH 50.671081543 50.671083013 0.111610315
A 16|C 0.000000000 0.000000000 0.125794606
A 16|CA 1.257946134 1.257946058 0.125794606
A 16|CB 8.679827690 8.679827803 0.125794606
A 16|CG1 30.064912796 30.064910795 0.125794606
A 16|CG2 13.208434105 13.208433613 0.125794606
A 16|N 4.442703724 4.442702886 0.113915459
A 16|O 15.737053871 15.737054416 0.111610315
A 17|C 0.251589239 0.251589212 0.125794606
A 17|CA 2.012713909 2.012713693 0.125794606
A 17|CB 22.265645981 22.265645233 0.125794606
A 17|N 6.151435852 6.151434765 0.113915459
A 17|O 19.085363388 19.196974181 0.111610315
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A 18|CA 3.270659924 3.270659752 0.125794606
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A 18|CD1 45.160266876 45.160263496 0.125794606
A 18|CG1 26.542663574 26.542661832 0.125794606
A 18|CG2 22.768825531 22.768823657 0.125794606
A 18|N 2.050478458 2.050478255 0.113915459
A 18|O 0.223220631 0.223220630 0.111610315
A 19|C 0.251589239 0.251589212 0.125794606
A 19|CA 1.257946134 1.257946058 0.125794606
A 19|CB 8.679827690 8.679827803 0.125794606
A 19|CD 8.554034233 8.554033197 0.125794606
A 19|CG 22.139852524 22.139850627 0.125794606
A 19|N 3.531379700 3.531379217 0.113915459
A 19|NE2 53.995937347 53.995927384 0.113915459
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A 19|OE1 37.501068115 37.501065842 0.111610315
A 20|C 0.000000000 0.000000000 0.125794606
A 20|CA 0.125794619 0.125794606 0.125794606
A 20|CB 3.396454334 3.396454358 0.125794606
A 20|N 1.822647691 1.822647338 0.113915459
A 20|O 0.000000000 0.000000000 0.111610315
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A 21|CG1 9.057211876 9.057211620 0.125794606
A 21|CG2 4.277017117 4.277016598 0.125794606
A 21|N 0.000000000 0.000000000 0.113915459
A 21|O 0.000000000 0.000000000 0.111610315
A 22|C 0.754767656 0.754767635 0.125794606
A 22|CA 0.000000000 0.000000000 0.125794606
A 22|CB 11.321515083 11.321514525 0.125794606
A 22|CD1 41.134838104 41.134836109 0.125794606
A 22|CD2 31.574449539 31.574446065 0.125794606
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A 22|N 0.000000000 0.000000000 0.113915459
A 22|O 6.473398209 6.473398270 0.111610315
A 23|C 0.880562305 0.880562241 0.125794606
A 23|CA 3.396454334 3.396454358 0.125794606
A 23|CB 10.818336487 10.818336102 0.125794606
A 23|N 0.113915481 0.113915459 0.113915459
A 23|O 12.165524483 12.165524336 0.111610315
A 23|OG 39.175220490 39.175220567 0.111610315
A 24|C 0.000000000 0.000000000 0.125794606
A 24|CA 1.635329962 1.635329876 0.125794606
A 24|CB 0.125794619 0.125794606 0.125794606
A 24|CD1 10.818336487 10.818336102 0.125794606
A 24|CD2 0.754767656 0.754767635 0.125794606
A 24|CG 0.000000000 0.000000000 0.125794606
A 24|N 0.000000000 0.000000000 0.113915459
A 24|O 0.000000000 0.000000000 0.111610315
A 25|C 1.509535313 1.509535270 0.125794606
A 25|CA 0.880562305 0.880562241 0.125794606
A 25|CB 14.969558716 14.969558095 0.125794606
A 25|CD1 11.698898315 11.698898343 0.125794606
A 25|CD2 6.289731026 6.289730292 0.125794606
A 25|CE1 21.762468338 21.762466810 0.125794606
A 25|CE2 7.044498444 7.044497927 0.125794606
A 25|CG 2.390097618 2.390097511 0.125794606
A 25|CZ 3.522249222 3.522248963 0.125794606
A 25|N 0.000000000 0.000000000 0.113915459
A 25|O 13.504847527 13.504848116 0.111610315
A 25|OH 29.130290985 29.130292217 0.111610315
A 26|C 0.880562305 0.880562241 0.125794606
A 26|CA 11.069926262 11.069925314 0.125794606
A 26|CB 37.738384247 37.738381751 0.125794606
A 26|N 0.683492899 0.683492752 0.113915459
A 26|O 38.951999664 38.951999937 0.111610315
A 27|C 2.390097618 2.390097511 0.125794606
A 27|CA 8.805623055 8.805622409 0.125794606
A 27|CB 23.649387360 23.649385897 0.125794606
A 27|N 0.341746449 0.341746376 0.113915459
A 27|O 25.223932266 25.223931191 0.111610315
A 27|OG 2.008985758 2.008985670 0.111610315
A 28|C 2.390097618 2.390097511 0.125794606
A 28|CA 25.410512924 25.410510379 0.125794606
A 28|N 0.341746449 0.341746376 0.113915459
A 28|O 39.621658325 39.621661827 0.111610315
A 29|C 0.000000000 0.000000000 0.125794606
A 29|CA 3.396454334 3.396454358 0.125794606
A 29|CB 1.257946134 1.257946058 0.125794606
A 29|CD 14.214791298 14.214790460 0.125794606
A 29|CG 12.453666687 12.453665978 0.125794606
A 29|CZ 7.170292854 7.170292533 0.125794606
A 29|N 0.000000000 0.000000000 0.113915459
A 29|NE 6.607097626 6.607096600 0.113915459
A 29|NH1 44.882698059 44.882690695 0.113915459
A 29|NH2 47.958415985 47.958408077 0.113915459
A 29|O 0.892882526 0.892882520 0.111610315
A 30|C 0.000000000 0.000000000 0.125794606
A 30|CA 0.000000000 0.000000000 0.125794606
A 30|CB 1.257946134 1.257946058 0.125794606
A 30|CG2 38.115768433 38.115765569 0.125794606
A 30|N 3.303548813 3.303548300 0.113915459
A 30|O 0.000000000 0.000000000 0.111610315
A 30|OG1 25.223932266 25.223931191 0.111610315
A 31|C 0.000000000 0.000000000 0.125794606
A 31|CA 0.000000000 0.000000000 0.125794606
A 31|CB 11.321515083 11.321514525 0.125794606
A 31|CG2 29.561733246 29.561732372 0.125794606
A 31|N 0.911323845 0.911323669 0.113915459
A 31|O 12.388745308 12.388744966 0.111610315
A 31|OG1 8.035943031 8.035942680 0.111610315
A 32|C 3.396454334 3.396454358 0.125794606
A 32|CA 23.523593903 23.523591292 0.125794606
A 32|N 0.227830961 0.227830917 0.113915459
A 32|O 0.000000000 0.000000000 0.111610315
A 33|C 0.000000000 0.000000000 0.125794606
A 33|CA 0.000000000 0.000000000 0.125794606
A 33|CB 5.660757542 5.660757263 0.125794606
A 33|CD1 31.951831818 31.951829883 0.125794606
A 33|CG1 1.886919141 1.886919088 0.125794606
A 33|CG2 44.531291962 44.531290466 0.125794606
A 33|N 5.923604965 5.923603848 0.113915459
A 33|O 29.130290985 29.130292217 0.111610315
A 34|C 0.628973067 0.628973029 0.125794606
A 34|CA 2.767481565 2.767481328 0.125794606
A 34|CB 0.000000000 0.000000000 0.125794606
A 34|CG1 9.434596062 9.434595438 0.125794606
A 34|CG2 4.654400826 4.654400416 0.125794606
A 34|N 0.000000000 0.000000000 0.113915459
A 34|O 0.446441263 0.446441260 0.111610315
A 35|C 0.000000000 0.000000000 0.125794606
A 35|CA 0.000000000 0.000000000 0.125794606
A 35|CB 19.498165131 19.498163905 0.125794606
A 35|CD1 10.063569069 10.063568467 0.125794606
A 35|CD2 58.242904663 58.242902503 0.125794606
A 35|CG 0.628973067 0.628973029 0.125794606
A 35|N 5.354027271 5.354026555 0.113915459
A 35|O 26.563253403 26.563254972 0.111610315
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A 36|CA 0.000000000 0.000000000 0.125794606
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A 36|CG 4.654400826 4.654400416 0.125794606
A 36|N 0.000000000 0.000000000 0.113915459
A 36|O 1.785765052 1.785765040 0.111610315
A 36|OD1 15.179002762 15.179002841 0.111610315
A 36|OD2 29.130290985 29.130292217 0.111610315
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A 37|CA 0.000000000 0.000000000 0.125794606
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A 37|N 2.620055914 2.620055548 0.113915459
A 37|O 32.366989136 32.366991352 0.111610315
A 37|OG 26.228424072 26.228424027 0.111610315
A 38|C 4.402811527 4.402811204 0.125794606
A 38|CA 25.536308289 25.536304985 0.125794606
A 38|N 1.594816685 1.594816421 0.113915459
A 38|O 30.804447174 30.804446942 0.111610315
A 39|C 1.006356955 1.006356847 0.125794606
A 39|CA 0.628973067 0.628973029 0.125794606
A 39|CB 26.794252396 26.794251043 0.125794606
A 39|CG 5.283373833 5.283373445 0.125794606
A 39|N 9.113238335 9.113236689 0.113915459
A 39|O 30.246395111 30.246395367 0.111610315
A 39|OD1 45.983448029 45.983449783 0.111610315
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A 40|CA 26.416868210 26.416867226 0.125794606
A 40|N 7.290590763 7.290589351 0.113915459
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A 48|N 0.000000000 0.000000000 0.113915459
A 48|O 5.468905449 5.468905435 0.111610315
A 48|OH 40.960987091 40.960985607 0.111610315
A 49|C 0.628973067 0.628973029 0.125794606
A 49|CA 1.132151484 1.132151453 0.125794606
A 49|CB 11.573104858 11.573103737 0.125794606
A 49|CD 3.396454334 3.396454358 0.125794606
A 49|CG 2.012713909 2.012713693 0.125794606
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A 49|OE1 41.184204102 41.184206237 0.111610315
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A 51|CD2 19.875549316 19.875547722 0.125794606
A 51|CE1 27.800611496 27.800607890 0.125794606
A 51|CE2 29.561733246 29.561732372 0.125794606
A 51|CG 2.390097618 2.390097511 0.125794606
A 51|CZ 7.044498444 7.044497927 0.125794606
A 51|N 0.000000000 0.000000000 0.113915459
A 51|O 0.000000000 0.000000000 0.111610315
A 51|OH 51.787185669 51.787186163 0.111610315
A 52|C 0.000000000 0.000000000 0.125794606
A 52|CA 0.000000000 0.000000000 0.125794606
A 52|CB 12.579462051 12.579460584 0.125794606
A 52|N 5.581858158 5.581857472 0.113915459
A 52|O 12.723575592 12.723575911 0.111610315
A 53|C 0.000000000 0.000000000 0.125794606
A 53|CA 0.125794619 0.125794606 0.125794606
A 53|CB 0.000000000 0.000000000 0.125794606
A 53|CD1 33.209777832 33.209775941 0.125794606
A 53|CD2 25.787895203 25.787894197 0.125794606
A 53|CG 0.000000000 0.000000000 0.125794606
A 53|N 0.000000000 0.000000000 0.113915459
A 53|O 0.000000000 0.000000000 0.111610315
A 54|C 1.006356955 1.006356847 0.125794606
A 54|CA 0.125794619 0.125794606 0.125794606
A 54|CB 30.568090439 30.568089219 0.125794606
A 54|CD 14.466381073 14.466379671 0.125794606
A 54|CG 35.725669861 35.725668058 0.125794606
A 54|N 0.000000000 0.000000000 0.113915459
A 54|O 18.415700912 18.415701976 0.111610315
A 55|C 0.000000000 0.000000000 0.125794606
A 55|CA 8.931417465 8.931417014 0.125794606
A 55|CB 30.442296982 30.442294613 0.125794606
A 55|CD2 31.197065353 31.197062248 0.125794606
A 55|CE1 21.133495331 21.133493781 0.125794606
A 55|CG 3.522249222 3.522248963 0.125794606
A 55|N 2.278309584 2.278309172 0.113915459
A 55|ND1 8.429745674 8.429743938 0.113915459
A 55|NE2 25.061405182 25.061400896 0.113915459
A 55|O 28.572240829 28.572240642 0.111610315
A 56|C 0.000000000 0.000000000 0.125794606
A 56|CA 4.025427818 4.025427387 0.125794606
A 56|CB 20.881906509 20.881904569 0.125794606
A 56|N 0.000000000 0.000000000 0.113915459
A 56|O 8.259162903 8.259163310 0.111610315
A 57|C 0.125794619 0.125794606 0.125794606
A 57|CA 0.000000000 0.000000000 0.125794606
A 57|CB 3.019070625 3.019070540 0.125794606
A 57|CD1 29.939117432 29.939116189 0.125794606
A 57|CG1 0.000000000 0.000000000 0.125794606
A 57|CG2 12.956846237 12.956844401 0.125794606
A 57|N 0.000000000 0.000000000 0.113915459
A 57|O 16.853158951 16.853157566 0.111610315
A 58|C 0.377383828 0.377383818 0.125794606
A 58|CA 1.761124611 1.761124482 0.125794606
A 58|CB 7.044498444 7.044497927 0.125794606
A 58|CE 41.512222290 41.512219926 0.125794606
A 58|CG 12.076282501 12.076282160 0.125794606
A 58|N 0.000000000 0.000000000 0.113915459
A 58|O 0.334830940 0.334830945 0.111610315
A 58|SD 42.088966370 42.088963978 0.134041287
A 59|C 18.491807938 18.491807058 0.125794606
A 59|CA 0.000000000 0.000000000 0.125794606
A 59|CB 14.969558716 14.969558095 0.125794606
A 59|CD 24.152565002 24.152564321 0.125794606
A 59|CG 1.886919141 1.886919088 0.125794606
A 59|CZ 6.038141251 6.038141080 0.125794606
A 59|N 6.493182659 6.493181141 0.113915459
A 59|NE 15.720335960 15.720333289 0.113915459
A 59|NH1 41.123489380 41.123480560 0.113915459
A 59|NH2 51.034133911 51.034125460 0.113915459
A 59|O 42.300308228 42.300309387 0.111610315
R 0 A 118 LYS 171.864517212 171.864491306 1.094208867
R 1 A 119 MET 122.707077026 122.707076066 0.988540089
R 2 A 120 THR 65.651420593 65.651416770 0.840314512
R 3 A 121 GLN 86.970443726 86.970433378 1.080024576
R 4 A 122 ILE 66.042167664 66.042168065 0.980293409
R 5 A 123 MET 68.691711426 68.691708769 0.988540089
R 6 A 124 PHE 91.866302490 91.866295297 1.357677226
R 7 A 125 GLU 139.774841309 139.774850226 1.077719433
R 8 A 126 THR 95.767158508 95.767153299 0.840314512
R 9 A 127 PHE 132.904129028 132.904113788 1.357677226
R 10 A 128 ASN 123.731384277 123.731377952 0.954229971
R 11 A 129 VAL 40.367023468 40.367020392 0.854498803
R 12 A 130 PRO 126.705680847 126.705676870 0.854498803
R 13 A 131 ALA 72.522010803 72.522007909 0.602909591
R 14 A 132 MET 56.158370972 56.158368074 0.988540089
R 15 A 133 TYR 191.605407715 191.719305826 1.469287541
R 16 A 134 VAL 73.390876770 73.390875571 0.854498803
R 17 A 135 ALA 49.766746521 49.878357085 0.602909591
R 18 A 136 ILE 100.016113281 100.016107621 0.980293409
R 19 A 137 GLN 138.478683472 138.478656586 1.080024576
R 20 A 138 ALA 5.344896793 5.344896301 0.602909591
R 21 A 139 VAL 14.843765259 14.843763489 0.854498803
R 22 A 140 LEU 91.258964539 91.258962605 0.980293409
R 23 A 141 SER 66.550018311 66.550013062 0.714519906
R 24 A 142 LEU 13.334228516 13.334228219 0.980293409
R 25 A 143 TYR 112.702743530 112.702735784 1.469287541
R 26 A 144 ALA 89.324371338 89.324361995 0.602909591
R 27 A 145 SER 62.419773102 62.419769054 0.714519906
R 28 A 146 GLY 67.764015198 67.764016093 0.477114985
R 29 A 147 ARG 138.834243774 138.834227278 1.322039784
R 30 A 148 THR 67.901199341 67.901191118 0.840314512
R 31 A 149 THR 62.219261169 62.219258212 0.840314512
R 32 A 150 GLY 27.147878647 27.147876566 0.477114985
R 33 A 151 ILE 119.084701538 119.084692764 0.980293409
R 34 A 152 VAL 17.931892395 17.931891471 0.854498803
R 35 A 153 LEU 120.350891113 120.350889430 0.980293409
R 36 A 154 ASP 51.630020142 51.630022755 0.951924827
R 37 A 155 SER 74.549697876 74.549699145 0.714519906
R 38 A 156 GLY 62.338382721 62.338379552 0.477114985
R 39 A 157 ASP 162.137603760 162.137617796 0.951924827
R 40 A 158 GLY 72.849441528 72.849444330 0.477114985
R 41 A 159 VAL 69.610694885 69.610686143 0.854498803
R 42 A 160 THR 62.305057526 62.305056417 0.840314512
R 43 A 161 HIS 53.284790039 53.284782072 1.208124326
R 44 A 162 ASN 64.044097900 63.932485187 0.954229971
R 45 A 163 VAL 8.554033279 8.554033197 0.854498803
R 46 A 164 PRO 21.133493423 21.133493781 0.854498803
R 47 A 165 ILE 6.061447144 6.061446462 0.980293409
R 48 A 166 TYR 128.196395874 128.196384837 1.469287541
R 49 A 167 GLU 125.442855835 125.442857416 1.077719433
R 50 A 168 GLY 14.309625626 14.309624670 0.477114985
R 51 A 169 TYR 168.398788452 168.398785774 1.469287541
R 52 A 170 ALA 30.884895325 30.884893967 0.602909591
R 53 A 171 LEU 59.123466492 59.123464744 0.980293409
R 54 A 172 PRO 100.307998657 100.307990376 0.854498803
R 55 A 173 HIS 159.568222046 159.568211266 1.208124326
R 56 A 174 ALA 33.166496277 33.166495266 0.602909591
R 57 A 175 ILE 62.893989563 62.893983303 0.980293409
R 58 A 176 MET 105.195312500 105.195303236 0.988540089
R 59 A 177 ARG 222.210449219 222.210419479 1.322039784
T sasa 5010.192382812 5010.305795464 55.690294331
T rg 14.461643707
T rg_mass 14.498055669
T mass 6077.909000000
T center 12.201779957 30.967688472 39.386812659
T com 12.253226723 31.026986216 39.401678398
#sg_bonds_recorded 0
D 0 chi1 -165.322647095 1 1
D 0 chi2 65.902153015 1 1
D 0 chi3 171.888610840 1 1
D 0 chi4 -170.630462646 1 1
D 0 omega -178.059143066 1 1
D 0 psi -47.381008148 1 1
D 1 chi1 -168.191772461 1 1
D 1 chi2 176.791824341 1 1
D 1 chi3 -38.458820343 1 1
D 1 omega -178.630187988 1 1
D 1 phi -56.511661530 1 1
D 1 psi -47.518054962 1 1
D 2 chi1 -12.669448853 1 1
D 2 omega 177.350204468 1 1
D 2 phi -68.987937927 1 1
D 2 psi -42.400527954 1 1
D 3 chi1 165.811065674 1 1
D 3 chi2 166.400711060 1 1
D 3 chi3 -69.580322266 1 1
D 3 omega -179.909057617 1 1
D 3 phi -58.896663666 1 1
D 3 psi -51.365333557 1 1
D 4 chi1 -69.403930664 1 1
D 4 chi2 -163.731994629 1 1
D 4 omega -174.828811646 1 1
D 4 phi -55.142429352 1 1
D 4 psi -46.805583954 1 1
D 5 chi1 -77.006454468 1 1
D 5 chi2 -77.138000488 1 1
D 5 chi3 132.426727295 1 1
D 5 omega -178.550323486 1 1
D 5 phi -63.067253113 1 1
D 5 psi -29.443281174 1 1
D 6 chi1 -79.793785095 1 1
D 6 chi2 -56.716613770 1 1
D 6 omega -177.922851562 1 1
D 6 phi -91.020530701 1 1
D 6 psi -51.178462982 1 1
D 7 chi1 -47.466350555 1 1
D 7 chi2 -174.467758179 1 1
D 7 chi3 -13.432147026 1 1
D 7 omega -178.847381592 1 1
D 7 phi -77.985229492 1 1
D 7 psi -28.299924850 1 1
D 8 chi1 -56.738597870 1 1
D 8 omega -179.469238281 1 1
D 8 phi -99.015197754 1 1
D 8 psi -28.589881897 1 1
D 9 chi1 -65.955375671 1 1
D 9 chi2 85.606315613 1 1
D 9 omega 178.629089355 1 1
D 9 phi -114.873130798 1 1
D 9 psi -4.483337402 1 1
D 10 chi1 -175.042190552 1 1
D 10 chi2 -164.597595215 1 1
D 10 omega 179.093109131 1 1
D 10 phi 49.335971832 1 1
D 10 psi 45.065746307 1 1
D 11 chi1 -99.764213562 1 1
D 11 omega 179.900421143 1 1
D 11 phi -68.979530334 1 1
D 11 psi 154.133285522 1 1
D 12 chi1 5.966543674 1 1
D 12 chi2 -2.215663671 1 1
D 12 omega 179.738754272 1 1
D 12 phi -70.173675537 1 1
D 12 psi -43.744735718 1 1
D 13 omega 177.264968872 1 1
D 13 phi -159.268951416 1 1
D 13 psi 158.743362427 1 1
D 14 chi1 70.819396973 1 1
D 14 chi2 109.006195068 1 1
D 14 chi3 53.807235718 1 1
D 14 omega -177.453857422 1 1
D 14 phi -150.177566528 1 1
D 14 psi 170.698089600 1 1
D 15 chi1 -166.014373779 1 1
D 15 chi2 -78.787361145 1 1
D 15 omega 177.261016846 1 1
D 15 phi -159.863464355 1 1
D 15 psi 152.046417236 1 1
D 16 chi1 -173.227706909 1 1
D 16 omega 177.916015625 1 1
D 16 phi -127.763214111 1 1
D 16 psi 128.131256104 1 1
D 17 omega 175.468322754 1 1
D 17 phi -111.554244995 1 1
D 17 psi 158.019958496 1 1
D 18 chi1 -62.921646118 1 1
D 18 chi2 63.318637848 1 1
D 18 omega -177.807952881 1 1
D 18 phi -84.847625732 1 1
D 18 psi 115.585456848 1 1
D 19 chi1 -73.987228394 1 1
D 19 chi2 153.869171143 1 1
D 19 chi3 36.407806396 1 1
D 19 omega -175.488327026 1 1
D 19 phi -38.642044067 1 1
D 19 psi -65.472518921 1 1
D 20 omega -179.796981812 1 1
D 20 phi -52.528579712 1 1
D 20 psi -38.774524689 1 1
D 21 chi1 179.842742920 1 1
D 21 omega 179.168243408 1 1
D 21 phi -62.064052582 1 1
D 21 psi -42.699466705 1 1
D 22 chi1 -72.787696838 1 1
D 22 chi2 -179.010543823 1 1
D 22 omega -177.228790283 1 1
D 22 phi -56.679515839 1 1
D 22 psi -41.118885040 1 1
D 23 chi1 -82.345222473 1 1
D 23 omega 178.641174316 1 1
D 23 phi -66.137542725 1 1
D 23 psi -34.144664764 1 1
D 24 chi1 -168.298583984 1 1
D 24 chi2 57.810340881 1 1
D 24 omega 178.102691650 1 1
D 24 phi -66.596458435 1 1
D 24 psi -57.727409363 1 1
D 25 chi1 -70.882713318 1 1
D 25 chi2 158.874526978 1 1
D 25 omega -177.850509644 1 1
D 25 phi -45.866485596 1 1
D 25 psi -47.993103027 1 1
D 26 omega -179.474349976 1 1
D 26 phi -45.185554504 1 1
D 26 psi -35.686416626 1 1
D 27 chi1 80.997589111 1 1
D 27 omega -179.032073975 1 1
D 27 phi -87.226058960 1 1
D 27 psi -4.454061508 1 1
D 28 omega 177.836624146 1 1
D 28 phi 85.811431885 1 1
D 28 psi 12.789011002 1 1
D 29 chi1 -64.864036560 1 1
D 29 chi2 159.793334961 1 1
D 29 chi3 -136.873947144 1 1
D 29 chi4 -86.067543030 1 1
D 29 chi5 0.145500571 1 1
D 29 omega 173.740203857 1 1
D 29 phi -107.670455933 1 1
D 29 psi 160.158325195 1 1
D 30 chi1 63.725540161 1 1
D 30 omega 177.594131470 1 1
D 30 phi -130.483230591 1 1
D 30 psi 5.758568287 1 1
D 31 chi1 -69.092185974 1 1
D 31 omega 178.648376465 1 1
D 31 phi -144.295150757 1 1
D 31 psi 143.491714478 1 1
D 32 omega 178.631927490 1 1
D 32 phi 141.531845093 1 1
D 32 psi 166.899414062 1 1
D 33 chi1 -178.139602661 1 1
D 33 chi2 171.497146606 1 1
D 33 omega -176.877243042 1 1
D 33 phi -105.123390198 1 1
D 33 psi 127.213684082 1 1
D 34 chi1 178.200241089 1 1
D 34 omega 175.732345581 1 1
D 34 phi -96.670463562 1 1
D 34 psi 142.630096436 1 1
D 35 chi1 174.121383667 1 1
D 35 chi2 64.765007019 1 1
D 35 omega 179.896575928 1 1
D 35 phi -113.264450073 1 1
D 35 psi 111.580337524 1 1
D 36 chi1 -160.314422607 1 1
D 36 chi2 178.965408325 1 1
D 36 omega 175.414718628 1 1
D 36 phi -117.345733643 1 1
D 36 psi 97.388168335 1 1
D 37 chi1 172.781890869 1 1
D 37 omega 179.919540405 1 1
D 37 phi -116.545700073 1 1
D 37 psi 123.901588440 1 1
D 38 omega -177.749053955 1 1
D 38 phi -122.310539246 1 1
D 38 psi -124.685905457 1 1
D 39 chi1 -168.384902954 1 1
D 39 chi2 -120.752708435 1 1
D 39 omega -177.920211792 1 1
D 39 phi -97.673789978 1 1
D 39 psi -26.409793854 1 1
D 40 omega 179.035125732 1 1
D 40 phi -120.655082703 1 1
D 40 psi -22.976062775 1 1
D 41 chi1 -78.933586121 1 1
D 41 omega 177.723754883 1 1
D 41 phi -148.293777466 1 1
D 41 psi 163.941085815 1 1
D 42 chi1 -67.676322937 1 1
D 42 omega 179.241470337 1 1
D 42 phi -128.744079590 1 1
D 42 psi 136.526290894 1 1
D 43 chi1 -83.014511108 1 1
D 43 chi2 101.681709290 1 1
D 43 omega 170.925170898 1 1
D 43 phi -126.373054504 1 1
D 43 psi 143.498901367 1 1
D 44 chi1 -72.806289673 1 1
D 44 chi2 106.764434814 1 1
D 44 omega -176.635635376 1 1
D 44 phi -109.922424316 1 1
D 44 psi 114.601905823 1 1
D 45 chi1 -168.412170410 1 1
D 45 omega 167.974182129 1 1
D 45 phi -129.120590210 1 1
D 45 psi 97.127815247 1 1
D 46 chi1 -29.069143295 1 1
D 46 chi2 31.233192444 1 1
D 46 omega 176.167709351 1 1
D 46 phi -56.036350250 1 1
D 46 psi 121.716453552 1 1
D 47 chi1 -56.500225067 1 1
D 47 chi2 173.851989746 1 1
D 47 omega -179.692214966 1 1
D 47 phi -124.736976624 1 1
D 47 psi 132.189147949 1 1
D 48 chi1 179.647964478 1 1
D 48 chi2 -113.680877686 1 1
D 48 omega -178.061416626 1 1
D 48 phi -132.027206421 1 1
D 48 psi 113.692512512 1 1
D 49 chi1 -55.584613800 1 1
D 49 chi2 -145.413162231 1 1
D 49 chi3 -53.814258575 1 1
D 49 omega 176.288391113 1 1
D 49 phi 59.123085022 1 1
D 49 psi 37.904388428 1 1
D 50 omega -179.771560669 1 1
D 50 phi 90.027076721 1 1
D 50 psi -0.547084689 1 1
D 51 chi1 -71.657386780 1 1
D 51 chi2 120.530097961 1 1
D 51 omega 178.801193237 1 1
D 51 phi -122.948341370 1 1
D 51 psi 128.627807617 1 1
D 52 omega 179.591064453 1 1
D 52 phi -67.281524658 1 1
D 52 psi 146.540939331 1 1
D 53 chi1 -47.935504913 1 1
D 53 chi2 -179.596740723 1 1
D 53 omega -171.876312256 1 1
D 53 phi -102.350578308 1 1
D 53 psi 89.079200745 1 1
D 54 chi1 -26.343873978 1 1
D 54 chi2 36.850078583 1 1
D 54 omega -179.197326660 1 1
D 54 phi -51.429378510 1 1
D 54 psi -36.844886780 1 1
D 55 chi1 61.000949860 1 1
D 55 chi2 -62.735954285 1 1
D 55 omega -175.313446045 1 1
D 55 phi -66.785186768 1 1
D 55 psi -18.568372726 1 1
D 56 omega 175.651138306 1 1
D 56 phi -103.379356384 1 1
D 56 psi -8.292098999 1 1
D 57 chi1 -59.331710815 1 1
D 57 chi2 -175.147033691 1 1
D 57 omega 177.809371948 1 1
D 57 phi -61.674617767 1 1
D 57 psi 146.535400391 1 1
D 58 chi1 -59.611831665 1 1
D 58 chi2 -81.041893005 1 1
D 58 chi3 140.578338623 1 1
D 58 omega -177.211563110 1 1
D 58 phi -131.240676880 1 1
D 58 psi 134.004837036 1 1
D 59 chi1 178.131317139 1 1
D 59 chi2 168.058425903 1 1
D 59 chi3 168.716171265 1 1
D 59 chi4 -65.523078918 1 1
D 59 chi5 1.561080813 1 1
D 59 phi -116.741477966 1 1
C 0 3 3.113694668
C 0 4 2.694604635
C 0 5 4.776412010
C 0 6 6.644619942
C 0 7 7.513247490
C 0 8 7.335248470
C 0 14 7.384808540
C 1 4 3.472672701
C 1 5 3.088733196
C 1 6 5.149619579
C 1 7 7.220098972
C 1 8 7.776123047
C 1 9 7.125031471
C 1 11 7.276099205
C 1 14 4.243446350
C 1 15 6.484457016
C 1 16 4.132569313
C 1 17 7.199239254
C 1 19 7.896923542
C 2 5 3.294918299
C 2 6 3.103960037
C 2 7 4.934970856
C 2 8 6.658772945
C 2 9 7.627875805
C 2 11 6.072763920
C 2 13 7.960031509
C 2 14 3.167772770
C 2 15 6.305601120
C 2 16 5.342613220
C 3 6 3.071496487
C 3 7 2.800533533
C 3 8 4.049454212
C 3 9 5.965834141
C 3 10 6.871773720
C 3 11 6.964052200
C 3 14 6.323004246
C 4 7 3.643123150
C 4 8 2.815802336
C 4 9 3.419580698
C 4 10 5.171272755
C 4 11 5.772235394
C 4 14 6.788247108
C 5 8 4.561471939
C 5 9 3.669228554
C 5 10 3.533053875
C 5 11 2.354925156
C 5 12 6.258623123
C 5 13 6.593614578
C 5 14 3.363970757
C 5 15 7.122564316
C 5 16 7.128520489
C 6 9 4.196625710
C 6 10 3.088947296
C 6 11 3.583807707
C 6 12 4.279819012
C 6 13 4.200450420
C 6 14 3.660887241
C 6 15 6.625673771
C 7 10 4.552948475
C 7 11 6.067566872
C 8 11 6.166648865
C 9 12 6.151928425
C 10 13 6.417885303
C 11 14 4.903529644
C 11 15 7.815320015
C 14 17 7.897760868
C 15 18 6.337384701
C 15 22 7.376981258
C 15 25 7.688914299
C 15 51 7.563692093
C 16 19 7.113457680
C 16 22 7.023772240
C 17 20 6.495165825
C 17 21 6.210943222
C 17 22 3.861918211
C 17 25 7.031689167
C 18 21 2.965033054
C 18 22 3.140628338
C 18 23 5.395407200
C 18 24 6.952170372
C 18 25 7.041606903
C 18 36 7.168559074
C 18 45 5.376010418
C 18 47 6.412557602
C 18 50 7.485997677
C 18 51 7.609613419
C 18 52 5.103458405
C 18 57 6.283942223
C 19 22 2.753178835
C 19 23 3.248980522
C 19 24 5.264828205
C 19 25 6.913819790
C 19 26 7.739510059
C 19 34 6.461129189
C 19 36 4.141074181
C 19 41 6.444511414
C 19 43 6.153461933
C 19 45 7.048493385
C 19 47 6.653927803
C 20 23 3.181028605
C 20 24 3.044699192
C 20 25 5.201716423
C 20 26 6.870739937
C 20 27 7.979476452
C 20 29 7.677921772
C 20 32 7.419991016
C 20 33 7.287736416
C 20 34 3.683803082
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X 0 _
X 1 H
X 2 H
X 3 H
X 4 I
X 5 I
X 6 I
X 7 I
X 8 I
X 9 T
X 10 _
X 11 _
X 12 S
X 13 _
X 14 _
X 15 _
X 16 _
X 17 _
X 18 _
X 19 H
X 20 H
X 21 H
X 22 H
X 23 H
X 24 H
X 25 H
X 26 H
X 27 H
X 28 T
X 29 _
X 30 S
X 31 S
X 32 E
X 33 E
X 34 E
X 35 E
X 36 E
X 37 E
X 38 _
X 39 S
X 40 S
X 41 _
X 42 E
X 43 E
X 44 E
X 45 E
X 46 E
X 47 E
X 48 E
X 49 T
X 50 T
X 51 E
X 52 E
X 53 _
X 54 G
X 55 G
X 56 G
X 57 _
X 58 B
X 59 _
#rings 8

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A 26|N 0.683492899 0.683492752 0.113915459
A 26|O 38.951999664 38.951999937 0.111610315
A 27|C 2.390097618 2.390097511 0.125794606
A 27|CA 8.805623055 8.805622409 0.125794606
A 27|CB 23.649387360 23.649385897 0.125794606
A 27|N 0.341746449 0.341746376 0.113915459
A 27|O 25.223932266 25.223931191 0.111610315
A 27|OG 2.008985758 2.008985670 0.111610315
A 28|C 2.390097618 2.390097511 0.125794606
A 28|CA 25.410512924 25.410510379 0.125794606
A 28|N 0.341746449 0.341746376 0.113915459
A 28|O 39.621658325 39.621661827 0.111610315
A 29|C 0.000000000 0.000000000 0.125794606
A 29|CA 3.396454334 3.396454358 0.125794606
A 29|CB 1.257946134 1.257946058 0.125794606
A 29|CD 14.214791298 14.214790460 0.125794606
A 29|CG 12.453666687 12.453665978 0.125794606
A 29|CZ 7.170292854 7.170292533 0.125794606
A 29|N 0.000000000 0.000000000 0.113915459
A 29|NE 6.607097626 6.607096600 0.113915459
A 29|NH1 44.882698059 44.882690695 0.113915459
A 29|NH2 47.958415985 47.958408077 0.113915459
A 29|O 0.892882526 0.892882520 0.111610315
A 30|C 0.000000000 0.000000000 0.125794606
A 30|CA 0.000000000 0.000000000 0.125794606
A 30|CB 1.257946134 1.257946058 0.125794606
A 30|CG2 38.115768433 38.115765569 0.125794606
A 30|N 3.303548813 3.303548300 0.113915459
A 30|O 0.000000000 0.000000000 0.111610315
A 30|OG1 25.223932266 25.223931191 0.111610315
A 31|C 0.000000000 0.000000000 0.125794606
A 31|CA 0.000000000 0.000000000 0.125794606
A 31|CB 11.321515083 11.321514525 0.125794606
A 31|CG2 29.561733246 29.561732372 0.125794606
A 31|N 0.911323845 0.911323669 0.113915459
A 31|O 12.388745308 12.388744966 0.111610315
A 31|OG1 8.035943031 8.035942680 0.111610315
A 32|C 3.396454334 3.396454358 0.125794606
A 32|CA 23.523593903 23.523591292 0.125794606
A 32|N 0.227830961 0.227830917 0.113915459
A 32|O 0.000000000 0.000000000 0.111610315
A 33|C 0.000000000 0.000000000 0.125794606
A 33|CA 0.000000000 0.000000000 0.125794606
A 33|CB 5.660757542 5.660757263 0.125794606
A 33|CD1 31.951831818 31.951829883 0.125794606
A 33|CG1 1.886919141 1.886919088 0.125794606
A 33|CG2 44.531291962 44.531290466 0.125794606
A 33|N 5.923604965 5.923603848 0.113915459
A 33|O 29.130290985 29.130292217 0.111610315
A 34|C 0.628973067 0.628973029 0.125794606
A 34|CA 2.767481565 2.767481328 0.125794606
A 34|CB 0.000000000 0.000000000 0.125794606
A 34|CG1 9.434596062 9.434595438 0.125794606
A 34|CG2 4.654400826 4.654400416 0.125794606
A 34|N 0.000000000 0.000000000 0.113915459
A 34|O 0.446441263 0.446441260 0.111610315
A 35|C 0.000000000 0.000000000 0.125794606
A 35|CA 0.000000000 0.000000000 0.125794606
A 35|CB 19.498165131 19.498163905 0.125794606
A 35|CD1 10.063569069 10.063568467 0.125794606
A 35|CD2 58.242904663 58.242902503 0.125794606
A 35|CG 0.628973067 0.628973029 0.125794606
A 35|N 5.354027271 5.354026555 0.113915459
A 35|O 26.563253403 26.563254972 0.111610315
A 36|C 0.000000000 0.000000000 0.125794606
A 36|CA 0.000000000 0.000000000 0.125794606
A 36|CB 0.880562305 0.880562241 0.125794606
A 36|CG 4.654400826 4.654400416 0.125794606
A 36|N 0.000000000 0.000000000 0.113915459
A 36|O 1.785765052 1.785765040 0.111610315
A 36|OD1 15.179002762 15.179002841 0.111610315
A 36|OD2 29.130290985 29.130292217 0.111610315
A 37|C 0.000000000 0.000000000 0.125794606
A 37|CA 0.000000000 0.000000000 0.125794606
A 37|CB 13.334229469 13.334228219 0.125794606
A 37|N 2.620055914 2.620055548 0.113915459
A 37|O 32.366989136 32.366991352 0.111610315
A 37|OG 26.228424072 26.228424027 0.111610315
A 38|C 4.402811527 4.402811204 0.125794606
A 38|CA 25.536308289 25.536304985 0.125794606
A 38|N 1.594816685 1.594816421 0.113915459
A 38|O 30.804447174 30.804446942 0.111610315
A 39|C 1.006356955 1.006356847 0.125794606
A 39|CA 0.628973067 0.628973029 0.125794606
A 39|CB 26.794252396 26.794251043 0.125794606
A 39|CG 5.283373833 5.283373445 0.125794606
A 39|N 9.113238335 9.113236689 0.113915459
A 39|O 30.246395111 30.246395367 0.111610315
A 39|OD1 45.983448029 45.983449783 0.111610315
A 39|OD2 43.081581116 43.081581593 0.111610315
A 40|C 4.654400826 4.654400416 0.125794606
A 40|CA 26.416868210 26.416867226 0.125794606
A 40|N 7.290590763 7.290589351 0.113915459
A 40|O 34.487586975 34.487587337 0.111610315
A 41|C 1.635329962 1.635329876 0.125794606
A 41|CA 5.031784534 5.031784233 0.125794606
A 41|CB 0.000000000 0.000000000 0.125794606
A 41|CG1 25.158924103 25.158921167 0.125794606
A 41|CG2 33.964546204 33.964543576 0.125794606
A 41|N 1.253070235 1.253070045 0.113915459
A 41|O 2.567037106 2.567037245 0.111610315
A 42|C 0.000000000 0.000000000 0.125794606
A 42|CA 0.000000000 0.000000000 0.125794606
A 42|CB 11.573104858 11.573103737 0.125794606
A 42|CG2 19.498165131 19.498163905 0.125794606
A 42|N 4.670534611 4.670533803 0.113915459
A 42|O 4.799243450 4.799243545 0.111610315
A 42|OG1 21.764011383 21.764011426 0.111610315
A 43|C 0.000000000 0.000000000 0.125794606
A 43|CA 0.000000000 0.000000000 0.125794606
A 43|CB 1.509535313 1.509535270 0.125794606
A 43|CD2 5.283373833 5.283373445 0.125794606
A 43|CE1 21.888261795 21.888261416 0.125794606
A 43|CG 2.390097618 2.390097511 0.125794606
A 43|N 0.000000000 0.000000000 0.113915459
A 43|ND1 9.910646439 9.910644900 0.113915459
A 43|NE2 12.302871704 12.302869531 0.113915459
A 43|O 0.000000000 0.000000000 0.111610315
A 44|C 0.000000000 0.000000000 0.125794606
A 44|CA 0.000000000 0.000000000 0.125794606
A 44|CB 3.270659924 3.270659752 0.125794606
A 44|CG 4.654400826 4.654400416 0.125794606
A 44|N 0.000000000 0.000000000 0.113915459
A 44|ND2 26.542304993 26.542301858 0.113915459
A 44|O 0.000000000 0.000000000 0.111610315
A 44|OD1 29.576734543 29.465123162 0.111610315
A 45|C 0.000000000 0.000000000 0.125794606
A 45|CA 0.000000000 0.000000000 0.125794606
A 45|CB 0.000000000 0.000000000 0.125794606
A 45|CG1 1.006356955 1.006356847 0.125794606
A 45|CG2 7.547676563 7.547676350 0.125794606
A 45|N 0.000000000 0.000000000 0.113915459
A 45|O 0.000000000 0.000000000 0.111610315
A 46|C 0.000000000 0.000000000 0.125794606
A 46|CA 1.006356955 1.006356847 0.125794606
A 46|CB 10.818336487 10.818336102 0.125794606
A 46|CD 0.251589239 0.251589212 0.125794606
A 46|CG 9.057211876 9.057211620 0.125794606
A 46|N 0.000000000 0.000000000 0.113915459
A 46|O 0.000000000 0.000000000 0.111610315
A 47|C 0.503178477 0.503178423 0.125794606
A 47|CA 0.000000000 0.000000000 0.125794606
A 47|CB 0.000000000 0.000000000 0.125794606
A 47|CD1 0.000000000 0.000000000 0.125794606
A 47|CG1 0.000000000 0.000000000 0.125794606
A 47|CG2 0.628973067 0.628973029 0.125794606
A 47|N 0.911323845 0.911323669 0.113915459
A 47|O 4.017971516 4.017971340 0.111610315
A 48|C 0.000000000 0.000000000 0.125794606
A 48|CA 0.000000000 0.000000000 0.125794606
A 48|CB 3.773838282 3.773838175 0.125794606
A 48|CD1 18.366012573 18.366012452 0.125794606
A 48|CD2 8.805623055 8.805622409 0.125794606
A 48|CE1 21.762468338 21.762466810 0.125794606
A 48|CE2 22.265645981 22.265645233 0.125794606
A 48|CG 2.893276215 2.893275934 0.125794606
A 48|CZ 3.899633169 3.899632781 0.125794606
A 48|N 0.000000000 0.000000000 0.113915459
A 48|O 5.468905449 5.468905435 0.111610315
A 48|OH 40.960987091 40.960985607 0.111610315
A 49|C 0.628973067 0.628973029 0.125794606
A 49|CA 1.132151484 1.132151453 0.125794606
A 49|CB 11.573104858 11.573103737 0.125794606
A 49|CD 3.396454334 3.396454358 0.125794606
A 49|CG 2.012713909 2.012713693 0.125794606
A 49|N 0.000000000 0.000000000 0.113915459
A 49|O 20.089857101 20.089856701 0.111610315
A 49|OE1 41.184204102 41.184206237 0.111610315
A 49|OE2 45.425395966 45.425398208 0.111610315
A 50|C 0.251589239 0.251589212 0.125794606
A 50|CA 4.905989647 4.905989628 0.125794606
A 50|N 0.000000000 0.000000000 0.113915459
A 50|O 9.152046204 9.152045831 0.111610315
A 51|C 0.000000000 0.000000000 0.125794606
A 51|CA 0.251589239 0.251589212 0.125794606
A 51|CB 12.705256462 12.705255190 0.125794606
A 51|CD1 16.982273102 16.982271788 0.125794606
A 51|CD2 19.875549316 19.875547722 0.125794606
A 51|CE1 27.800611496 27.800607890 0.125794606
A 51|CE2 29.561733246 29.561732372 0.125794606
A 51|CG 2.390097618 2.390097511 0.125794606
A 51|CZ 7.044498444 7.044497927 0.125794606
A 51|N 0.000000000 0.000000000 0.113915459
A 51|O 0.000000000 0.000000000 0.111610315
A 51|OH 51.787185669 51.787186163 0.111610315
A 52|C 0.000000000 0.000000000 0.125794606
A 52|CA 0.000000000 0.000000000 0.125794606
A 52|CB 12.579462051 12.579460584 0.125794606
A 52|N 5.581858158 5.581857472 0.113915459
A 52|O 12.723575592 12.723575911 0.111610315
A 53|C 0.000000000 0.000000000 0.125794606
A 53|CA 0.125794619 0.125794606 0.125794606
A 53|CB 0.000000000 0.000000000 0.125794606
A 53|CD1 33.209777832 33.209775941 0.125794606
A 53|CD2 25.787895203 25.787894197 0.125794606
A 53|CG 0.000000000 0.000000000 0.125794606
A 53|N 0.000000000 0.000000000 0.113915459
A 53|O 0.000000000 0.000000000 0.111610315
A 54|C 1.006356955 1.006356847 0.125794606
A 54|CA 0.125794619 0.125794606 0.125794606
A 54|CB 30.568090439 30.568089219 0.125794606
A 54|CD 14.466381073 14.466379671 0.125794606
A 54|CG 35.725669861 35.725668058 0.125794606
A 54|N 0.000000000 0.000000000 0.113915459
A 54|O 18.415700912 18.415701976 0.111610315
A 55|C 0.000000000 0.000000000 0.125794606
A 55|CA 8.931417465 8.931417014 0.125794606
A 55|CB 30.442296982 30.442294613 0.125794606
A 55|CD2 31.197065353 31.197062248 0.125794606
A 55|CE1 21.133495331 21.133493781 0.125794606
A 55|CG 3.522249222 3.522248963 0.125794606
A 55|N 2.278309584 2.278309172 0.113915459
A 55|ND1 8.429745674 8.429743938 0.113915459
A 55|NE2 25.061405182 25.061400896 0.113915459
A 55|O 28.572240829 28.572240642 0.111610315
A 56|C 0.000000000 0.000000000 0.125794606
A 56|CA 4.025427818 4.025427387 0.125794606
A 56|CB 20.881906509 20.881904569 0.125794606
A 56|N 0.000000000 0.000000000 0.113915459
A 56|O 8.259162903 8.259163310 0.111610315
A 57|C 0.125794619 0.125794606 0.125794606
A 57|CA 0.000000000 0.000000000 0.125794606
A 57|CB 3.019070625 3.019070540 0.125794606
A 57|CD1 29.939117432 29.939116189 0.125794606
A 57|CG1 0.000000000 0.000000000 0.125794606
A 57|CG2 12.956846237 12.956844401 0.125794606
A 57|N 0.000000000 0.000000000 0.113915459
A 57|O 16.853158951 16.853157566 0.111610315
A 58|C 0.377383828 0.377383818 0.125794606
A 58|CA 1.761124611 1.761124482 0.125794606
A 58|CB 7.044498444 7.044497927 0.125794606
A 58|CE 41.512222290 41.512219926 0.125794606
A 58|CG 12.076282501 12.076282160 0.125794606
A 58|N 0.000000000 0.000000000 0.113915459
A 58|O 0.334830940 0.334830945 0.111610315
A 58|SD 42.088966370 42.088963978 0.134041287
A 59|C 18.491807938 18.491807058 0.125794606
A 59|CA 0.000000000 0.000000000 0.125794606
A 59|CB 14.969558716 14.969558095 0.125794606
A 59|CD 24.152565002 24.152564321 0.125794606
A 59|CG 1.886919141 1.886919088 0.125794606
A 59|CZ 6.038141251 6.038141080 0.125794606
A 59|N 6.493182659 6.493181141 0.113915459
A 59|NE 15.720335960 15.720333289 0.113915459
A 59|NH1 41.123489380 41.123480560 0.113915459
A 59|NH2 51.034133911 51.034125460 0.113915459
A 59|O 42.300308228 42.300309387 0.111610315
R 0 A 118 LYS 171.864517212 171.864491306 1.094208867
R 1 A 119 MET 122.707077026 122.707076066 0.988540089
R 2 A 120 THR 65.651420593 65.651416770 0.840314512
R 3 A 121 GLN 86.970443726 86.970433378 1.080024576
R 4 A 122 ILE 66.042167664 66.042168065 0.980293409
R 5 A 123 MET 68.691711426 68.691708769 0.988540089
R 6 A 124 PHE 91.866302490 91.866295297 1.357677226
R 7 A 125 GLU 139.774841309 139.774850226 1.077719433
R 8 A 126 THR 95.767158508 95.767153299 0.840314512
R 9 A 127 PHE 132.904129028 132.904113788 1.357677226
R 10 A 128 ASN 123.731384277 123.731377952 0.954229971
R 11 A 129 VAL 40.367023468 40.367020392 0.854498803
R 12 A 130 PRO 126.705680847 126.705676870 0.854498803
R 13 A 131 ALA 72.522010803 72.522007909 0.602909591
R 14 A 132 MET 56.158370972 56.158368074 0.988540089
R 15 A 133 TYR 191.605407715 191.719305826 1.469287541
R 16 A 134 VAL 73.390876770 73.390875571 0.854498803
R 17 A 135 ALA 49.766746521 49.878357085 0.602909591
R 18 A 136 ILE 100.016113281 100.016107621 0.980293409
R 19 A 137 GLN 138.478683472 138.478656586 1.080024576
R 20 A 138 ALA 5.344896793 5.344896301 0.602909591
R 21 A 139 VAL 14.843765259 14.843763489 0.854498803
R 22 A 140 LEU 91.258964539 91.258962605 0.980293409
R 23 A 141 SER 66.550018311 66.550013062 0.714519906
R 24 A 142 LEU 13.334228516 13.334228219 0.980293409
R 25 A 143 TYR 112.702743530 112.702735784 1.469287541
R 26 A 144 ALA 89.324371338 89.324361995 0.602909591
R 27 A 145 SER 62.419773102 62.419769054 0.714519906
R 28 A 146 GLY 67.764015198 67.764016093 0.477114985
R 29 A 147 ARG 138.834243774 138.834227278 1.322039784
R 30 A 148 THR 67.901199341 67.901191118 0.840314512
R 31 A 149 THR 62.219261169 62.219258212 0.840314512
R 32 A 150 GLY 27.147878647 27.147876566 0.477114985
R 33 A 151 ILE 119.084701538 119.084692764 0.980293409
R 34 A 152 VAL 17.931892395 17.931891471 0.854498803
R 35 A 153 LEU 120.350891113 120.350889430 0.980293409
R 36 A 154 ASP 51.630020142 51.630022755 0.951924827
R 37 A 155 SER 74.549697876 74.549699145 0.714519906
R 38 A 156 GLY 62.338382721 62.338379552 0.477114985
R 39 A 157 ASP 162.137603760 162.137617796 0.951924827
R 40 A 158 GLY 72.849441528 72.849444330 0.477114985
R 41 A 159 VAL 69.610694885 69.610686143 0.854498803
R 42 A 160 THR 62.305057526 62.305056417 0.840314512
R 43 A 161 HIS 53.284790039 53.284782072 1.208124326
R 44 A 162 ASN 64.044097900 63.932485187 0.954229971
R 45 A 163 VAL 8.554033279 8.554033197 0.854498803
R 46 A 164 PRO 21.133493423 21.133493781 0.854498803
R 47 A 165 ILE 6.061447144 6.061446462 0.980293409
R 48 A 166 TYR 128.196395874 128.196384837 1.469287541
R 49 A 167 GLU 125.442855835 125.442857416 1.077719433
R 50 A 168 GLY 14.309625626 14.309624670 0.477114985
R 51 A 169 TYR 168.398788452 168.398785774 1.469287541
R 52 A 170 ALA 30.884895325 30.884893967 0.602909591
R 53 A 171 LEU 59.123466492 59.123464744 0.980293409
R 54 A 172 PRO 100.307998657 100.307990376 0.854498803
R 55 A 173 HIS 159.568222046 159.568211266 1.208124326
R 56 A 174 ALA 33.166496277 33.166495266 0.602909591
R 57 A 175 ILE 62.893989563 62.893983303 0.980293409
R 58 A 176 MET 105.195312500 105.195303236 0.988540089
R 59 A 177 ARG 222.210449219 222.210419479 1.322039784
T sasa 5010.192382812 5010.305795464 55.690294331
I A 459 5010.191894531 5010.305795464 55.690294331
T rg 14.461643707
T rg_mass 14.498055669
T mass 6077.909000000
T center 12.201779957 30.967688472 39.386812659
T com 12.253226723 31.026986216 39.401678398
#sg_bonds_recorded 0
D 0 chi1 -165.322647095 1 1
D 0 chi2 65.902153015 1 1
D 0 chi3 171.888610840 1 1
D 0 chi4 -170.630462646 1 1
D 0 omega -178.059143066 1 1
D 0 psi -47.381008148 1 1
D 1 chi1 -168.191772461 1 1
D 1 chi2 176.791824341 1 1
D 1 chi3 -38.458820343 1 1
D 1 omega -178.630187988 1 1
D 1 phi -56.511661530 1 1
D 1 psi -47.518054962 1 1
D 2 chi1 -12.669448853 1 1
D 2 omega 177.350204468 1 1
D 2 phi -68.987937927 1 1
D 2 psi -42.400527954 1 1
D 3 chi1 165.811065674 1 1
D 3 chi2 166.400711060 1 1
D 3 chi3 -69.580322266 1 1
D 3 omega -179.909057617 1 1
D 3 phi -58.896663666 1 1
D 3 psi -51.365333557 1 1
D 4 chi1 -69.403930664 1 1
D 4 chi2 -163.731994629 1 1
D 4 omega -174.828811646 1 1
D 4 phi -55.142429352 1 1
D 4 psi -46.805583954 1 1
D 5 chi1 -77.006454468 1 1
D 5 chi2 -77.138000488 1 1
D 5 chi3 132.426727295 1 1
D 5 omega -178.550323486 1 1
D 5 phi -63.067253113 1 1
D 5 psi -29.443281174 1 1
D 6 chi1 -79.793785095 1 1
D 6 chi2 -56.716613770 1 1
D 6 omega -177.922851562 1 1
D 6 phi -91.020530701 1 1
D 6 psi -51.178462982 1 1
D 7 chi1 -47.466350555 1 1
D 7 chi2 -174.467758179 1 1
D 7 chi3 -13.432147026 1 1
D 7 omega -178.847381592 1 1
D 7 phi -77.985229492 1 1
D 7 psi -28.299924850 1 1
D 8 chi1 -56.738597870 1 1
D 8 omega -179.469238281 1 1
D 8 phi -99.015197754 1 1
D 8 psi -28.589881897 1 1
D 9 chi1 -65.955375671 1 1
D 9 chi2 85.606315613 1 1
D 9 omega 178.629089355 1 1
D 9 phi -114.873130798 1 1
D 9 psi -4.483337402 1 1
D 10 chi1 -175.042190552 1 1
D 10 chi2 -164.597595215 1 1
D 10 omega 179.093109131 1 1
D 10 phi 49.335971832 1 1
D 10 psi 45.065746307 1 1
D 11 chi1 -99.764213562 1 1
D 11 omega 179.900421143 1 1
D 11 phi -68.979530334 1 1
D 11 psi 154.133285522 1 1
D 12 chi1 5.966543674 1 1
D 12 chi2 -2.215663671 1 1
D 12 omega 179.738754272 1 1
D 12 phi -70.173675537 1 1
D 12 psi -43.744735718 1 1
D 13 omega 177.264968872 1 1
D 13 phi -159.268951416 1 1
D 13 psi 158.743362427 1 1
D 14 chi1 70.819396973 1 1
D 14 chi2 109.006195068 1 1
D 14 chi3 53.807235718 1 1
D 14 omega -177.453857422 1 1
D 14 phi -150.177566528 1 1
D 14 psi 170.698089600 1 1
D 15 chi1 -166.014373779 1 1
D 15 chi2 -78.787361145 1 1
D 15 omega 177.261016846 1 1
D 15 phi -159.863464355 1 1
D 15 psi 152.046417236 1 1
D 16 chi1 -173.227706909 1 1
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D 16 phi -127.763214111 1 1
D 16 psi 128.131256104 1 1
D 17 omega 175.468322754 1 1
D 17 phi -111.554244995 1 1
D 17 psi 158.019958496 1 1
D 18 chi1 -62.921646118 1 1
D 18 chi2 63.318637848 1 1
D 18 omega -177.807952881 1 1
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D 18 psi 115.585456848 1 1
D 19 chi1 -73.987228394 1 1
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D 19 chi3 36.407806396 1 1
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D 20 omega -179.796981812 1 1
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D 21 chi1 179.842742920 1 1
D 21 omega 179.168243408 1 1
D 21 phi -62.064052582 1 1
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D 27 chi1 80.997589111 1 1
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D 28 omega 177.836624146 1 1
D 28 phi 85.811431885 1 1
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D 29 chi1 -64.864036560 1 1
D 29 chi2 159.793334961 1 1
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D 30 chi1 63.725540161 1 1
D 30 omega 177.594131470 1 1
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D 31 psi 143.491714478 1 1
D 32 omega 178.631927490 1 1
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D 32 psi 166.899414062 1 1
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D 33 chi2 171.497146606 1 1
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D 45 omega 167.974182129 1 1
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D 49 phi 59.123085022 1 1
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D 50 omega -179.771560669 1 1
D 50 phi 90.027076721 1 1
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D 52 phi -67.281524658 1 1
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D 54 omega -179.197326660 1 1
D 54 phi -51.429378510 1 1
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D 57 phi -61.674617767 1 1
D 57 psi 146.535400391 1 1
D 58 chi1 -59.611831665 1 1
D 58 chi2 -81.041893005 1 1
D 58 chi3 140.578338623 1 1
D 58 omega -177.211563110 1 1
D 58 phi -131.240676880 1 1
D 58 psi 134.004837036 1 1
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D 59 chi2 168.058425903 1 1
D 59 chi3 168.716171265 1 1
D 59 chi4 -65.523078918 1 1
D 59 chi5 1.561080813 1 1
D 59 phi -116.741477966 1 1
C 0 3 3.113694668
C 0 4 2.694604635
C 0 5 4.776412010
C 0 6 6.644619942
C 0 7 7.513247490
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C 0 14 7.384808540
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C 1 5 3.088733196
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C 1 7 7.220098972
C 1 8 7.776123047
C 1 9 7.125031471
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C 1 14 4.243446350
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C 1 19 7.896923542
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C 2 6 3.103960037
C 2 7 4.934970856
C 2 8 6.658772945
C 2 9 7.627875805
C 2 11 6.072763920
C 2 13 7.960031509
C 2 14 3.167772770
C 2 15 6.305601120
C 2 16 5.342613220
C 3 6 3.071496487
C 3 7 2.800533533
C 3 8 4.049454212
C 3 9 5.965834141
C 3 10 6.871773720
C 3 11 6.964052200
C 3 14 6.323004246
C 4 7 3.643123150
C 4 8 2.815802336
C 4 9 3.419580698
C 4 10 5.171272755
C 4 11 5.772235394
C 4 14 6.788247108
C 5 8 4.561471939
C 5 9 3.669228554
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C 5 11 2.354925156
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C 6 9 4.196625710
C 6 10 3.088947296
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C 7 10 4.552948475
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C 8 11 6.166648865
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C 11 14 4.903529644
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C 14 17 7.897760868
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C 15 22 7.376981258
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C 18 21 2.965033054
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C 18 57 6.283942223
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C 20 23 3.181028605
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C 20 32 7.419991016
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C 21 24 2.998202324
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C 34 57 7.981115341
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C 35 42 3.723214149
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C 35 45 5.161809444
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C 35 58 7.469561100
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C 36 41 3.559163809
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C 36 44 5.277945518
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C 36 58 7.022829056
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C 40 59 6.911778927
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C 41 59 4.880311966
C 42 45 6.959549904
C 42 57 7.300348282
C 42 58 3.874938965
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C 43 46 6.754662991
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C 43 58 3.265943050
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C 45 48 6.925208569
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H A 119 - 3 9
H A 120 - 4 12
H A 121 - 1 13
H A 122 - 2 10
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H A 124 - 7 8
H A 125 - 5 8
H A 126 - 6 6
H A 127 - 9 4
H A 128 - 0 12
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H A 136 - 15 6
H A 137 - 8 14
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H A 140 - 5 17
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H A 142 - 20 7
H A 143 - 8 14
H A 144 - 7 7
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H A 148 - 3 18
H A 149 - 2 21
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H A 164 - 7 21
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H A 166 - 4 15
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H A 172 - 1 14
H A 173 - 0 12
H A 174 - 9 7
H A 175 - 13 7
H A 176 - 8 11
H A 177 - 3 14
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B 1 5 -2.174352646 1
B 2 6 -1.701057434 1
B 3 7 -2.997541428 1
B 3 8 -0.612757683 1
B 4 8 -2.251293182 1
B 4 9 -1.041505814 1
B 5 11 -1.716941833 1
B 6 10 -0.776332855 1
B 17 19 -0.659891129 1
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B 19 23 -1.514474869 1
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B 58 44 -2.387794495 1
X 0 _
X 1 H
X 2 H
X 3 H
X 4 I
X 5 I
X 6 I
X 7 I
X 8 I
X 9 T
X 10 _
X 11 _
X 12 S
X 13 _
X 14 _
X 15 _
X 16 _
X 17 _
X 18 _
X 19 H
X 20 H
X 21 H
X 22 H
X 23 H
X 24 H
X 25 H
X 26 H
X 27 H
X 28 T
X 29 _
X 30 S
X 31 S
X 32 E
X 33 E
X 34 E
X 35 E
X 36 E
X 37 E
X 38 _
X 39 S
X 40 S
X 41 _
X 42 E
X 43 E
X 44 E
X 45 E
X 46 E
X 47 E
X 48 E
X 49 T
X 50 T
X 51 E
X 52 E
X 53 _
X 54 G
X 55 G
X 56 G
X 57 _
X 58 B
X 59 _
#rings 8

== ss.cif
#atoms 31
#residues 5
A 0|C 35.474079132 35.474078846 0.125794606
A 0|CA 10.440953255 10.440952285 0.125794606
A 0|CB 18.491807938 18.491807058 0.125794606
A 0|N 45.680107117 45.680098905 0.113915459
A 0|O 45.871837616 45.871839468 0.111610315
A 0|SG 35.252861023 35.252858363 0.134041287
A 1|C 32.706600189 32.706597518 0.125794606
A 1|CA 18.114423752 18.114423241 0.125794606
A 1|CB 24.781538010 24.781537350 0.125794606
A 1|N 42.490474701 42.490466064 0.113915459
A 1|O 38.170726776 38.170727732 0.111610315
A 1|SG 29.757165909 29.757165615 0.134041287
A 2|C 31.322856903 31.322856854 0.125794606
A 2|CA 16.227504730 16.227504153 0.125794606
A 2|CB 18.743396759 18.743396270 0.125794606
A 2|N 45.680107117 45.680098905 0.113915459
A 2|O 44.644126892 44.644126003 0.111610315
A 2|SG 40.078346252 40.078344679 0.134041287
A 3|C 33.964546204 33.964543576 0.125794606
A 3|CA 16.856477737 16.856477182 0.125794606
A 3|CB 27.549018860 27.549018678 0.125794606
A 3|N 42.148727417 42.148719688 0.113915459
A 3|O 39.844882965 39.844882457 0.111610315
A 3|SG 25.065719604 25.065720585 0.134041287
A 4|C 7.170292854 7.170292533 0.125794606
A 4|CA 14.843765259 14.843763489 0.125794606
A 4|CB 28.052198410 28.052197102 0.125794606
A 4|N 36.452953339 36.452946757 0.113915459
A 4|O 45.425395966 45.425398208 0.111610315
A 4|OXT 47.322772980 47.322773563 0.111610315
A 4|SG 72.918464661 72.918459885 0.134041287
R 0 A 23 CYS 191.211639404 191.211634925 0.736950878
R 1 A 88 CYS 186.020935059 186.020917519 0.736950878
R 2 A 134 CYS 196.696350098 196.696326863 0.736950878
R 3 A 194 CYS 185.429367065 185.429362167 0.736950878
R 4 A 214 CYS 252.185836792 252.185831536 0.848561193
T sasa 1011.544067383 1011.544073011 3.796364703
T rg 25.786179500
T rg_mass 25.675787675
T mass 506.519380000
T center 15.939451504 15.661742216 18.534645207
T com 15.972142063 15.727189362 18.620767757
S 0 1 2.010752559
S 2 3 2.041274756
#sg_bonds_recorded 0
D 0 chi1 -96.027282715 1 1
D 0 omega 146.716857910 0 1
D 0 psi -137.062225342 0 1
D 1 chi1 67.861694336 1 1
D 1 omega -7.637108803 0 1
D 1 phi 110.174491882 0 1
D 1 psi 16.702342987 0 1
D 2 chi1 -176.158996582 1 1
D 2 omega 144.227493286 0 1
D 2 phi 19.256601334 0 1
D 2 psi -141.438674927 0 1
D 3 chi1 49.957759857 1 1
D 3 omega 119.999313354 0 1
D 3 phi 111.064819336 0 1
D 3 psi -4.834113598 0 1
D 4 chi1 -20.983913422 1 1
D 4 phi 107.150413513 0 1
X 0 _
X 1 _
X 2 _
X 3 _
X 4 _
#rings 0

== ss.pdb
#atoms 31
#residues 5
A 0|C 35.474079132 35.474078846 0.125794606
A 0|CA 10.440953255 10.440952285 0.125794606
A 0|CB 18.491807938 18.491807058 0.125794606
A 0|N 45.680107117 45.680098905 0.113915459
A 0|O 45.871837616 45.871839468 0.111610315
A 0|SG 35.252861023 35.252858363 0.134041287
A 1|C 32.706600189 32.706597518 0.125794606
A 1|CA 18.114423752 18.114423241 0.125794606
A 1|CB 24.781538010 24.781537350 0.125794606
A 1|N 42.490474701 42.490466064 0.113915459
A 1|O 38.170726776 38.170727732 0.111610315
A 1|SG 29.757165909 29.757165615 0.134041287
A 2|C 31.322856903 31.322856854 0.125794606
A 2|CA 16.227504730 16.227504153 0.125794606
A 2|CB 18.743396759 18.743396270 0.125794606
A 2|N 45.680107117 45.680098905 0.113915459
A 2|O 44.644126892 44.644126003 0.111610315
A 2|SG 40.078346252 40.078344679 0.134041287
A 3|C 33.964546204 33.964543576 0.125794606
A 3|CA 16.856477737 16.856477182 0.125794606
A 3|CB 27.549018860 27.549018678 0.125794606
A 3|N 42.148727417 42.148719688 0.113915459
A 3|O 39.844882965 39.844882457 0.111610315
A 3|SG 25.065719604 25.065720585 0.134041287
A 4|C 7.170292854 7.170292533 0.125794606
A 4|CA 14.843765259 14.843763489 0.125794606
A 4|CB 28.052198410 28.052197102 0.125794606
A 4|N 36.452953339 36.452946757 0.113915459
A 4|O 45.425395966 45.425398208 0.111610315
A 4|OXT 47.322772980 47.322773563 0.111610315
A 4|SG 72.918464661 72.918459885 0.134041287
R 0 A 23 CYS 191.211639404 191.211634925 0.736950878
R 1 A 88 CYS 186.020935059 186.020917519 0.736950878
R 2 A 134 CYS 196.696350098 196.696326863 0.736950878
R 3 A 194 CYS 185.429367065 185.429362167 0.736950878
R 4 A 214 CYS 252.185836792 252.185831536 0.848561193
T sasa 1011.544067383 1011.544073011 3.796364703
I A 31 1011.544128418 1011.544073011 3.796364703
T rg 25.786179500
T rg_mass 25.675787675
T mass 506.519380000
T center 15.939451504 15.661742216 18.534645207
T com 15.972142063 15.727189362 18.620767757
S 0 1 2.010752559
S 2 3 2.041274756
#sg_bonds_recorded 0
D 0 chi1 -96.027282715 1 1
D 0 omega 146.716857910 0 1
D 0 psi -137.062225342 0 1
D 1 chi1 67.861694336 1 1
D 1 omega -7.637108803 0 1
D 1 phi 110.174491882 0 1
D 1 psi 16.702342987 0 1
D 2 chi1 -176.158996582 1 1
D 2 omega 144.227493286 0 1
D 2 phi 19.256601334 0 1
D 2 psi -141.438674927 0 1
D 3 chi1 49.957759857 1 1
D 3 omega 119.999313354 0 1
D 3 phi 111.064819336 0 1
D 3 psi -4.834113598 0 1
D 4 chi1 -20.983913422 1 1
D 4 phi 107.150413513 0 1
X 0 _
X 1 _
X 2 _
X 3 _
X 4 _
#rings 0

== stack.cif
#atoms 84
#residues 7
A 0|C 25.033128738 25.033126562 0.125794606
A 0|CA 15.975915909 15.975914941 0.125794606
A 0|CB 27.171634674 27.171634861 0.125794606
A 0|CD1 30.693885803 30.693883824 0.125794606
A 0|CD2 2.390097618 2.390097511 0.125794606
A 0|CE2 3.648043871 3.648043569 0.125794606
A 0|CE3 20.378726959 20.378726146 0.125794606
A 0|CG 2.264302969 2.264302905 0.125794606
A 0|CH2 19.875549316 19.875547722 0.125794606
A 0|CZ2 19.623958588 19.623958511 0.125794606
A 0|CZ3 29.435937881 29.435937766 0.125794606
A 0|N 42.832218170 42.832212440 0.113915459
A 0|NE1 20.960447311 20.960444385 0.113915459
A 0|O 25.223932266 25.223931191 0.111610315
A 1|C 18.240219116 18.240217846 0.125794606
A 1|CA 8.050855637 8.050854774 0.125794606
A 1|CB 20.881906509 20.881904569 0.125794606
A 1|CD2 27.926403046 27.926402496 0.125794606
A 1|CE1 12.956846237 12.956844401 0.125794606
A 1|CG 0.000000000 0.000000000 0.125794606
A 1|N 44.085292816 44.085282484 0.113915459
A 1|ND1 12.188956261 12.188954072 0.113915459
A 1|NE2 17.656898499 17.656896085 0.113915459
A 1|O 44.978954315 44.978956948 0.111610315
A 2|C 32.203422546 32.203419094 0.125794606
A 2|CA 17.108068466 17.108066394 0.125794606
A 2|CB 29.058555603 29.058553948 0.125794606
A 2|CD1 11.573104858 11.573103737 0.125794606
A 2|CD2 20.252933502 20.252931540 0.125794606
A 2|CE1 4.277017117 4.402811204 0.125794606
A 2|CE2 33.838752747 33.838748970 0.125794606
A 2|CG 2.641686916 2.641686723 0.125794606
A 2|CZ 13.082639694 13.082639007 0.125794606
A 2|N 19.365631104 19.365627965 0.113915459
A 2|O 34.822418213 34.822418282 0.111610315
A 3|C 28.806966782 28.806964737 0.125794606
A 3|CA 16.856477737 16.856477182 0.125794606
A 3|CB 21.385084152 21.385082992 0.125794606
A 3|CD1 22.894618988 22.894618262 0.125794606
A 3|CD2 0.754767656 0.754767635 0.125794606
A 3|CE2 3.144865513 3.144865146 0.125794606
A 3|CE3 11.321515083 11.321514525 0.125794606
A 3|CG 0.000000000 0.000000000 0.125794606
A 3|CH2 7.673471451 7.673470956 0.125794606
A 3|CZ2 19.372371674 19.372369299 0.125794606
A 3|CZ3 17.485450745 17.359655606 0.125794606
A 3|N 33.718982697 33.718975750 0.113915459
A 3|NE1 14.809012413 14.809009620 0.113915459
A 3|O 40.737766266 40.737764977 0.111610315
A 4|C 35.851463318 35.851462664 0.125794606
A 4|CA 9.937774658 9.937773861 0.125794606
A 4|CB 22.894618988 22.894618262 0.125794606
A 4|CD2 16.604888916 16.604887971 0.125794606
A 4|CE1 37.109409332 37.109408722 0.125794606
A 4|CG 2.264302969 2.264302905 0.125794606
A 4|N 42.034809113 42.034804229 0.113915459
A 4|ND1 24.605743408 24.605739061 0.113915459
A 4|NE2 17.429069519 17.429065168 0.113915459
A 4|O 45.983448029 45.983449783 0.111610315
A 5|C 32.958187103 32.958186729 0.125794606
A 5|CA 8.176650047 8.176649379 0.125794606
A 5|CB 19.749753952 19.749753116 0.125794606
A 5|CD1 33.838752747 33.838748970 0.125794606
A 5|CD2 4.528605938 4.528605810 0.125794606
A 5|CE2 7.170292854 7.170292533 0.125794606
A 5|CE3 23.775180817 23.775180503 0.125794606
A 5|CG 3.019070625 3.019070540 0.125794606
A 5|CH2 9.183006287 9.183006226 0.125794606
A 5|CZ2 33.209777832 33.209775941 0.125794606
A 5|CZ3 21.007699966 21.007699175 0.125794606
A 5|N 42.604389191 42.604381522 0.113915459
A 5|NE1 25.061405182 25.061400896 0.113915459
A 5|O 45.090568542 45.090567263 0.111610315
A 6|C 21.259290695 21.259288387 0.125794606
A 6|CA 6.163936138 6.163935686 0.125794606
A 6|CB 7.044498444 7.044497927 0.125794606
A 6|CD1 12.831049919 12.831049795 0.125794606
A 6|CD2 6.163936138 6.163935686 0.125794606
A 6|CE1 28.052198410 28.052197102 0.125794606
A 6|CE2 29.813322067 29.813321583 0.125794606
A 6|CG 2.641686916 2.641686723 0.125794606
A 6|CZ 30.190706253 30.190705401 0.125794606
A 6|N 44.085292816 44.085282484 0.113915459
A 6|O 33.929534912 33.929535762 0.111610315
R 0 A 5 TRP 285.507751465 285.507762335 1.723181896
R 1 A 64 HIS 206.966339111 206.966313676 1.208124326
R 2 A 66 PHE 218.224243164 218.350006865 1.357677226
R 3 A 97 TRP 238.961349487 238.835536689 1.723181896
R 4 A 119 HIS 254.715515137 254.715512626 1.208124326
R 5 A 209 TRP 309.373321533 309.373318605 1.723181896
R 6 A 226 PHE 222.175460815 222.175436536 1.357677226
T sasa 1735.924072266 1735.923887331 10.301148793
T rg 9.655729995
T rg_mass 9.677170758
T mass 1064.769230000
T center -5.747047654 -3.845511912 11.760488099
T com -5.717820080 -3.828697670 11.771633244
#sg_bonds_recorded 0
D 0 chi1 79.282020569 1 1
D 0 chi2 -89.675598145 1 1
D 0 omega -100.344108582 0 1
D 0 psi -72.619163513 0 1
D 1 chi1 -65.023956299 1 1
D 1 chi2 -59.773777008 1 1
D 1 omega -2.908677101 0 1
D 1 phi -168.123672485 0 1
D 1 psi -30.154067993 0 1
D 2 chi1 57.840053558 1 1
D 2 chi2 -86.489807129 1 1
D 2 omega -69.093872070 0 1
D 2 phi -107.154403687 0 1
D 2 psi -24.581138611 0 1
D 3 chi1 57.774902344 1 1
D 3 chi2 91.612792969 1 1
D 3 omega -173.402786255 0 1
D 3 phi 123.363288879 0 1
D 3 psi 32.723018646 0 1
D 4 chi1 -68.505661011 1 1
D 4 chi2 159.733200073 1 1
D 4 omega -37.806053162 0 1
D 4 phi 138.494720459 0 1
D 4 psi 158.678375244 0 1
D 5 chi1 -90.271942139 1 1
D 5 chi2 98.674499512 1 1
D 5 omega 1.939859033 0 1
D 5 phi -121.005798340 0 1
D 5 psi 164.028594971 0 1
D 6 chi1 -71.321395874 1 1
D 6 chi2 12.580830574 1 1
D 6 phi 142.731643677 0 1
C 2 6 4.010387421
C 3 6 3.463389397
X 0 _
X 1 _
X 2 S
X 3 S
X 4 S
X 5 _
X 6 _
#rings 10
P 0|6 1|5
P 2|6 6|6
P 3|5 6|6
P 4|5 5|6

== stack.pdb
#atoms 84
#residues 7
A 0|C 25.033128738 25.033126562 0.125794606
A 0|CA 15.975915909 15.975914941 0.125794606
A 0|CB 27.171634674 27.171634861 0.125794606
A 0|CD1 30.693885803 30.693883824 0.125794606
A 0|CD2 2.390097618 2.390097511 0.125794606
A 0|CE2 3.648043871 3.648043569 0.125794606
A 0|CE3 20.378726959 20.378726146 0.125794606
A 0|CG 2.264302969 2.264302905 0.125794606
A 0|CH2 19.875549316 19.875547722 0.125794606
A 0|CZ2 19.623958588 19.623958511 0.125794606
A 0|CZ3 29.435937881 29.435937766 0.125794606
A 0|N 42.832218170 42.832212440 0.113915459
A 0|NE1 20.960447311 20.960444385 0.113915459
A 0|O 25.223932266 25.223931191 0.111610315
A 1|C 18.240219116 18.240217846 0.125794606
A 1|CA 8.050855637 8.050854774 0.125794606
A 1|CB 20.881906509 20.881904569 0.125794606
A 1|CD2 27.926403046 27.926402496 0.125794606
A 1|CE1 12.956846237 12.956844401 0.125794606
A 1|CG 0.000000000 0.000000000 0.125794606
A 1|N 44.085292816 44.085282484 0.113915459
A 1|ND1 12.188956261 12.188954072 0.113915459
A 1|NE2 17.656898499 17.656896085 0.113915459
A 1|O 44.978954315 44.978956948 0.111610315
A 2|C 32.203422546 32.203419094 0.125794606
A 2|CA 17.108068466 17.108066394 0.125794606
A 2|CB 29.058555603 29.058553948 0.125794606
A 2|CD1 11.573104858 11.573103737 0.125794606
A 2|CD2 20.252933502 20.252931540 0.125794606
A 2|CE1 4.277017117 4.402811204 0.125794606
A 2|CE2 33.838752747 33.838748970 0.125794606
A 2|CG 2.641686916 2.641686723 0.125794606
A 2|CZ 13.082639694 13.082639007 0.125794606
A 2|N 19.365631104 19.365627965 0.113915459
A 2|O 34.822418213 34.822418282 0.111610315
A 3|C 28.806966782 28.806964737 0.125794606
A 3|CA 16.856477737 16.856477182 0.125794606
A 3|CB 21.385084152 21.385082992 0.125794606
A 3|CD1 22.894618988 22.894618262 0.125794606
A 3|CD2 0.754767656 0.754767635 0.125794606
A 3|CE2 3.144865513 3.144865146 0.125794606
A 3|CE3 11.321515083 11.321514525 0.125794606
A 3|CG 0.000000000 0.000000000 0.125794606
A 3|CH2 7.673471451 7.673470956 0.125794606
A 3|CZ2 19.372371674 19.372369299 0.125794606
A 3|CZ3 17.485450745 17.359655606 0.125794606
A 3|N 33.718982697 33.718975750 0.113915459
A 3|NE1 14.809012413 14.809009620 0.113915459
A 3|O 40.737766266 40.737764977 0.111610315
A 4|C 35.851463318 35.851462664 0.125794606
A 4|CA 9.937774658 9.937773861 0.125794606
A 4|CB 22.894618988 22.894618262 0.125794606
A 4|CD2 16.604888916 16.604887971 0.125794606
A 4|CE1 37.109409332 37.109408722 0.125794606
A 4|CG 2.264302969 2.264302905 0.125794606
A 4|N 42.034809113 42.034804229 0.113915459
A 4|ND1 24.605743408 24.605739061 0.113915459
A 4|NE2 17.429069519 17.429065168 0.113915459
A 4|O 45.983448029 45.983449783 0.111610315
A 5|C 32.958187103 32.958186729 0.125794606
A 5|CA 8.176650047 8.176649379 0.125794606
A 5|CB 19.749753952 19.749753116 0.125794606
A 5|CD1 33.838752747 33.838748970 0.125794606
A 5|CD2 4.528605938 4.528605810 0.125794606
A 5|CE2 7.170292854 7.170292533 0.125794606
A 5|CE3 23.775180817 23.775180503 0.125794606
A 5|CG 3.019070625 3.019070540 0.125794606
A 5|CH2 9.183006287 9.183006226 0.125794606
A 5|CZ2 33.209777832 33.209775941 0.125794606
A 5|CZ3 21.007699966 21.007699175 0.125794606
A 5|N 42.604389191 42.604381522 0.113915459
A 5|NE1 25.061405182 25.061400896 0.113915459
A 5|O 45.090568542 45.090567263 0.111610315
A 6|C 21.259290695 21.259288387 0.125794606
A 6|CA 6.163936138 6.163935686 0.125794606
A 6|CB 7.044498444 7.044497927 0.125794606
A 6|CD1 12.831049919 12.831049795 0.125794606
A 6|CD2 6.163936138 6.163935686 0.125794606
A 6|CE1 28.052198410 28.052197102 0.125794606
A 6|CE2 29.813322067 29.813321583 0.125794606
A 6|CG 2.641686916 2.641686723 0.125794606
A 6|CZ 30.190706253 30.190705401 0.125794606
A 6|N 44.085292816 44.085282484 0.113915459
A 6|O 33.929534912 33.929535762 0.111610315
R 0 A 5 TRP 285.507751465 285.507762335 1.723181896
R 1 A 64 HIS 206.966339111 206.966313676 1.208124326
R 2 A 66 PHE 218.224243164 218.350006865 1.357677226
R 3 A 97 TRP 238.961349487 238.835536689 1.723181896
R 4 A 119 HIS 254.715515137 254.715512626 1.208124326
R 5 A 209 TRP 309.373321533 309.373318605 1.723181896
R 6 A 226 PHE 222.175460815 222.175436536 1.357677226
T sasa 1735.924072266 1735.923887331 10.301148793
I A 84 1735.923950195 1735.923887331 10.301148793
T rg 9.655729995
T rg_mass 9.677170758
T mass 1064.769230000
T center -5.747047654 -3.845511912 11.760488099
T com -5.717820080 -3.828697670 11.771633244
#sg_bonds_recorded 0
D 0 chi1 79.282020569 1 1
D 0 chi2 -89.675598145 1 1
D 0 omega -100.344108582 0 1
D 0 psi -72.619163513 0 1
D 1 chi1 -65.023956299 1 1
D 1 chi2 -59.773777008 1 1
D 1 omega -2.908677101 0 1
D 1 phi -168.123672485 0 1
D 1 psi -30.154067993 0 1
D 2 chi1 57.840053558 1 1
D 2 chi2 -86.489807129 1 1
D 2 omega -69.093872070 0 1
D 2 phi -107.154403687 0 1
D 2 psi -24.581138611 0 1
D 3 chi1 57.774902344 1 1
D 3 chi2 91.612792969 1 1
D 3 omega -173.402786255 0 1
D 3 phi 123.363288879 0 1
D 3 psi 32.723018646 0 1
D 4 chi1 -68.505661011 1 1
D 4 chi2 159.733200073 1 1
D 4 omega -37.806053162 0 1
D 4 phi 138.494720459 0 1
D 4 psi 158.678375244 0 1
D 5 chi1 -90.271942139 1 1
D 5 chi2 98.674499512 1 1
D 5 omega 1.939859033 0 1
D 5 phi -121.005798340 0 1
D 5 psi 164.028594971 0 1
D 6 chi1 -71.321395874 1 1
D 6 chi2 12.580830574 1 1
D 6 phi 142.731643677 0 1
C 2 6 4.010387421
C 3 6 3.463389397
X 0 _
X 1 _
X 2 S
X 3 S
X 4 S
X 5 _
X 6 _
#rings 10
P 0|6 1|5
P 2|6 6|6
P 3|5 6|6
P 4|5 5|6

== wobble.cif
#atoms 254
#residues 12
A 0|C1' 11.447309494 11.447309131 0.125794606
A 0|C2 5.409168243 5.409168051 0.125794606
A 0|C2' 0.000000000 0.000000000 0.125794606
A 0|C3' 0.000000000 0.000000000 0.125794606
A 0|C4 4.780195236 4.780195022 0.125794606
A 0|C4' 5.660757542 5.660757263 0.125794606
A 0|C5 25.284715652 25.284715773 0.125794606
A 0|C5' 30.316501617 30.316500007 0.125794606
A 0|C6 13.963201523 13.963201248 0.125794606
A 0|N1 0.683492899 0.683492752 0.113915459
A 0|N3 4.670534611 4.670533803 0.113915459
A 0|O2 25.558761597 25.558762136 0.111610315
A 0|O2' 37.501068115 37.501065842 0.111610315
A 0|O3' 2.901868105 2.901868190 0.111610315
A 0|O4 8.259162903 8.259163310 0.111610315
A 0|O4' 15.960274696 15.960275046 0.111610315
A 0|O5' 39.286830902 39.286830882 0.111610315
A 1|C1' 2.012713909 2.012713693 0.125794606
A 1|C2 0.000000000 0.000000000 0.125794606
A 1|C2' 0.000000000 0.000000000 0.125794606
A 1|C3' 0.000000000 0.000000000 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 9.308801651 9.308800832 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 13.963201523 13.963201248 0.125794606
A 1|C6 0.000000000 0.000000000 0.125794606
A 1|C8 0.000000000 0.000000000 0.125794606
A 1|N1 0.000000000 0.000000000 0.113915459
A 1|N2 16.289913177 16.289910582 0.113915459
A 1|N3 1.366985798 1.366985503 0.113915459
A 1|N7 5.240111828 5.240111096 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O2' 30.358005524 30.246395367 0.111610315
A 1|O3' 7.031449795 7.031449845 0.111610315
A 1|O4' 3.236699104 3.236699135 0.111610315
A 1|O5' 0.000000000 0.000000000 0.111610315
A 1|O6 4.910853863 4.910853860 0.111610315
A 1|OP1 41.742256165 41.742257812 0.111610315
A 1|OP2 27.121305466 27.121306547 0.111610315
A 1|P 0.402123868 0.402123860 0.134041287
A 2|C1' 1.509535313 1.509535270 0.125794606
A 2|C2 0.000000000 0.000000000 0.125794606
A 2|C2' 0.000000000 0.000000000 0.125794606
A 2|C3' 0.000000000 0.000000000 0.125794606
A 2|C4 0.000000000 0.000000000 0.125794606
A 2|C4' 10.189363480 10.189363073 0.125794606
A 2|C5 4.025427818 4.025427387 0.125794606
A 2|C5' 15.975915909 15.975914941 0.125794606
A 2|C6 0.000000000 0.000000000 0.125794606
A 2|N1 0.000000000 0.000000000 0.113915459
A 2|N3 0.000000000 0.000000000 0.113915459
A 2|N4 9.341069221 9.341067607 0.113915459
A 2|O2 5.692125797 5.692126065 0.111610315
A 2|O2' 29.241901398 29.241902532 0.111610315
A 2|O3' 7.366281033 7.366280790 0.111610315
A 2|O4' 4.799243450 4.799243545 0.111610315
A 2|O5' 0.000000000 0.000000000 0.111610315
A 2|OP1 43.751243591 43.751243483 0.111610315
A 2|OP2 27.009695053 27.009696232 0.111610315
A 2|P 1.340412855 1.340412866 0.134041287
A 3|C1' 1.006356955 1.006356847 0.125794606
A 3|C2 0.000000000 0.000000000 0.125794606
A 3|C2' 0.000000000 0.000000000 0.125794606
A 3|C3' 0.000000000 0.000000000 0.125794606
A 3|C4 0.000000000 0.000000000 0.125794606
A 3|C4' 8.931417465 8.931417014 0.125794606
A 3|C5 10.315157890 10.315157679 0.125794606
A 3|C5' 18.240219116 18.240217846 0.125794606
A 3|C6 0.754767656 0.754767635 0.125794606
A 3|N1 0.000000000 0.000000000 0.113915459
A 3|N3 0.000000000 0.000000000 0.113915459
A 3|O2 2.678647518 2.678647560 0.111610315
A 3|O2' 27.121305466 27.121306547 0.111610315
A 3|O3' 7.254670620 7.254670475 0.111610315
A 3|O4 14.174510956 14.174510006 0.111610315
A 3|O4' 2.343816757 2.343816615 0.111610315
A 3|O5' 0.111610316 0.111610315 0.111610315
A 3|OP1 45.202178955 45.202177578 0.111610315
A 3|OP2 27.567747116 27.567747807 0.111610315
A 3|P 2.546784401 2.546784445 0.134041287
A 4|C1' 5.157578945 5.157578839 0.125794606
A 4|C2 0.000000000 0.000000000 0.125794606
A 4|C2' 0.000000000 0.000000000 0.125794606
A 4|C3' 0.000000000 0.000000000 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 9.937774658 9.937773861 0.125794606
A 4|C5 9.686185837 9.686184649 0.125794606
A 4|C5' 15.346942902 15.346941912 0.125794606
A 4|C6 0.628973067 0.628973029 0.125794606
A 4|N1 0.000000000 0.000000000 0.113915459
A 4|N3 0.000000000 0.000000000 0.113915459
A 4|N4 10.594139099 10.594137651 0.113915459
A 4|O2 5.134074211 5.134074490 0.111610315
A 4|O2' 30.358005524 30.358005682 0.111610315
A 4|O3' 7.254670620 7.254670475 0.111610315
A 4|O4' 5.245684624 5.245684805 0.111610315
A 4|O5' 0.000000000 0.000000000 0.111610315
A 4|OP1 43.862854004 43.862853798 0.111610315
A 4|OP2 33.594703674 33.594704817 0.111610315
A 4|P 1.072330356 1.072330292 0.134041287
A 5|C1' 1.635329962 1.635329876 0.125794606
A 5|C2 3.270659924 3.270659752 0.125794606
A 5|C2' 10.063569069 10.063568467 0.125794606
A 5|C3' 6.415524960 6.415524898 0.125794606
A 5|C4 3.773838282 3.773838175 0.125794606
A 5|C4' 9.686185837 9.686184649 0.125794606
A 5|C5 13.837407112 13.837406642 0.125794606
A 5|C5' 15.598532677 15.598531124 0.125794606
A 5|C6 3.270659924 3.270659752 0.125794606
A 5|N1 0.000000000 0.000000000 0.113915459
A 5|N3 3.759210825 3.759210134 0.113915459
A 5|N4 21.074363708 21.074359844 0.113915459
A 5|O2 9.263656616 9.263656146 0.111610315
A 5|O2' 39.286830902 39.286830882 0.111610315
A 5|O3' 43.193191528 43.193191908 0.111610315
A 5|O4' 4.464412689 4.464412600 0.111610315
A 5|O5' 1.897375345 1.897375355 0.111610315
A 5|OP1 44.644126892 44.644126003 0.111610315
A 5|OP2 30.692836761 30.692836627 0.111610315
A 5|P 2.546784401 2.546784445 0.134041287
A 6|C1' 10.189363480 10.189363073 0.125794606
A 6|C2 5.534963131 5.534962657 0.125794606
A 6|C2' 0.000000000 0.000000000 0.125794606
A 6|C3' 0.000000000 0.000000000 0.125794606
A 6|C4 3.648043871 3.648043569 0.125794606
A 6|C4' 8.302444458 8.302443985 0.125794606
A 6|C5 3.019070625 3.019070540 0.125794606
A 6|C5' 22.517234802 22.517234445 0.125794606
A 6|C6 5.031784534 5.031784233 0.125794606
A 6|C8 10.818336487 10.818336102 0.125794606
A 6|N1 2.506140471 2.506140090 0.113915459
A 6|N2 24.036165237 24.036161768 0.113915459
A 6|N3 8.999321938 8.999321231 0.113915459
A 6|N7 19.821292877 19.821289799 0.113915459
A 6|N9 0.911323845 0.911323669 0.113915459
A 6|O2' 31.585720062 31.585719147 0.111610315
A 6|O3' 7.701111794 7.701111735 0.111610315
A 6|O4' 16.853158951 16.853157566 0.111610315
A 6|O5' 0.000000000 0.000000000 0.111610315
A 6|O6 19.196973801 19.196974181 0.111610315
A 6|OP1 46.095062256 46.095060098 0.111610315
A 6|OP2 43.751243591 43.751243483 0.111610315
A 6|P 20.642358780 20.642358129 0.134041287
A 7|C1' 2.893276215 2.893275934 0.125794606
A 7|C2 0.000000000 0.000000000 0.125794606
A 7|C2' 0.000000000 0.000000000 0.125794606
A 7|C3' 0.000000000 0.000000000 0.125794606
A 7|C4 0.000000000 0.000000000 0.125794606
A 7|C4' 9.434596062 9.434595438 0.125794606
A 7|C5 0.000000000 0.000000000 0.125794606
A 7|C5' 18.617603302 18.617601664 0.125794606
A 7|C6 0.000000000 0.000000000 0.125794606
A 7|C8 0.880562305 0.880562241 0.125794606
A 7|N1 0.000000000 0.000000000 0.113915459
A 7|N2 7.746252537 7.746251186 0.113915459
A 7|N3 3.075717926 3.075717383 0.113915459
A 7|N7 9.341069221 9.341067607 0.113915459
A 7|N9 0.000000000 0.000000000 0.113915459
A 7|O2' 31.808938980 31.808939777 0.111610315
A 7|O3' 7.143060207 7.143060160 0.111610315
A 7|O4' 3.683140516 3.683140395 0.111610315
A 7|O5' 0.111610316 0.111610315 0.111610315
A 7|O6 8.817214966 8.817214886 0.111610315
A 7|OP1 46.095062256 46.095060098 0.111610315
A 7|OP2 25.112321854 25.112320876 0.111610315
A 7|P 1.072330356 1.072330292 0.134041287
A 8|C1' 0.880562305 0.880562241 0.125794606
A 8|C2 0.880562305 0.880562241 0.125794606
A 8|C2' 0.000000000 0.000000000 0.125794606
A 8|C3' 0.000000000 0.000000000 0.125794606
A 8|C4 0.000000000 0.000000000 0.125794606
A 8|C4' 9.686185837 9.686184649 0.125794606
A 8|C5 0.000000000 0.000000000 0.125794606
A 8|C5' 15.975915909 15.975914941 0.125794606
A 8|C6 0.000000000 0.000000000 0.125794606
A 8|C8 1.383740783 1.383740664 0.125794606
A 8|N1 0.000000000 0.000000000 0.113915459
A 8|N3 1.822647691 1.822647338 0.113915459
A 8|N6 14.922926903 14.922925079 0.113915459
A 8|N7 12.188956261 12.188954072 0.113915459
A 8|N9 0.000000000 0.000000000 0.113915459
A 8|O2' 30.246395111 30.246395367 0.111610315
A 8|O3' 6.026957035 6.026957010 0.111610315
A 8|O4' 3.683140516 3.683140395 0.111610315
A 8|O5' 0.000000000 0.000000000 0.111610315
A 8|OP1 43.528022766 43.528022853 0.111610315
A 8|OP2 32.143772125 32.143770722 0.111610315
A 8|P 1.340412855 1.340412866 0.134041287
A 9|C1' 6.918703556 6.918703321 0.125794606
A 9|C2 0.000000000 0.000000000 0.125794606
A 9|C2' 0.000000000 0.000000000 0.125794606
A 9|C3' 0.000000000 0.000000000 0.125794606
A 9|C4 0.000000000 0.000000000 0.125794606
A 9|C4' 8.679827690 8.679827803 0.125794606
A 9|C5 0.000000000 0.000000000 0.125794606
A 9|C5' 16.604888916 16.604887971 0.125794606
A 9|C6 0.000000000 0.000000000 0.125794606
A 9|C8 0.000000000 0.000000000 0.125794606
A 9|N1 0.000000000 0.000000000 0.113915459
A 9|N2 13.214195251 13.214193199 0.113915459
A 9|N3 3.531379700 3.531379217 0.113915459
A 9|N7 4.214872837 4.214871969 0.113915459
A 9|N9 0.000000000 0.000000000 0.113915459
A 9|O2' 32.590209961 32.590211982 0.111610315
A 9|O3' 7.477890491 7.477891105 0.111610315
A 9|O4' 5.134074211 5.134074490 0.111610315
A 9|O5' 0.111610316 0.111610315 0.111610315
A 9|O6 5.357295036 5.357295120 0.111610315
A 9|OP1 43.416412354 43.416412538 0.111610315
A 9|OP2 29.576734543 29.576733477 0.111610315
A 9|P 0.804247737 0.804247719 0.134041287
A 10|C1' 0.377383828 0.377383818 0.125794606
A 10|C2 0.000000000 0.000000000 0.125794606
A 10|C2' 0.000000000 0.000000000 0.125794606
A 10|C3' 0.000000000 0.000000000 0.125794606
A 10|C4 3.899633169 3.899632781 0.125794606
A 10|C4' 9.308801651 9.308800832 0.125794606
A 10|C5 14.088996887 14.088995854 0.125794606
A 10|C5' 14.969558716 14.969558095 0.125794606
A 10|C6 3.144865513 3.144865146 0.125794606
A 10|N1 0.000000000 0.000000000 0.113915459
A 10|N3 0.000000000 0.000000000 0.113915459
A 10|O2 0.446441263 0.446441260 0.111610315
A 10|O2' 17.411209106 17.411209141 0.111610315
A 10|O3' 5.580515862 5.580515750 0.111610315
A 10|O4 34.041145325 34.041146077 0.111610315
A 10|O4' 3.348309517 3.348309450 0.111610315
A 10|O5' 0.111610316 0.111610315 0.111610315
A 10|OP1 45.090568542 45.090567263 0.111610315
A 10|OP2 30.134784698 30.134785052 0.111610315
A 10|P 1.608495474 1.608495439 0.134041287
A 11|C1' 7.296087742 7.296087139 0.125794606
A 11|C2 4.780195236 4.780195022 0.125794606
A 11|C2' 13.837407112 13.837406642 0.125794606
A 11|C3' 5.031784534 5.031784233 0.125794606
A 11|C4 2.767481565 2.767481328 0.125794606
A 11|C4' 9.057211876 9.057211620 0.125794606
A 11|C5 3.396454334 3.396454358 0.125794606
A 11|C5' 13.585817337 13.585817430 0.125794606
A 11|C6 4.654400826 4.654400416 0.125794606
A 11|C8 4.780195236 4.780195022 0.125794606
A 11|N1 2.620055914 2.620055548 0.113915459
A 11|N2 35.427711487 35.427707630 0.113915459
A 11|N3 11.619379044 11.619376779 0.113915459
A 11|N7 13.214195251 13.214193199 0.113915459
A 11|N9 0.000000000 0.000000000 0.113915459
A 11|O2' 40.737766266 40.737764977 0.111610315
A 11|O3' 40.960987091 40.960985607 0.111610315
A 11|O4' 12.388745308 12.388744966 0.111610315
A 11|O5' 1.785765052 1.785765040 0.111610315
A 11|O6 13.504847527 13.504848116 0.111610315
A 11|OP1 44.978954315 44.978956948 0.111610315
A 11|OP2 35.938522339 35.938521432 0.111610315
A 11|P 1.742536783 1.742536725 0.134041287
R 0 A 2647 U 231.683822632 231.683838457 2.029644260
R 1 A 2648 G 162.984436035 162.872809382 2.742836843
R 2 A 2649 C 160.242187500 160.242213790 2.389211320
R 3 A 2650 U 168.249191284 168.249188368 2.386906176
R 4 A 2651 C 177.873901367 177.873914302 2.389211320
R 5 A 2652 C 268.374511719 268.374487278 2.389211320
R 6 A 2668 G 311.161132812 311.161099500 2.742836843
R 7 A 2669 G 175.832748413 175.832748252 2.742836843
R 8 A 2670 A 174.710205078 174.710190438 2.631226528
R 9 A 2671 G 177.632324219 177.632340226 2.742836843
R 10 A 2672 U 183.562286377 183.562316271 2.386906176
R 11 A 2673 G 324.106475830 324.106490178 2.742836843
T sasa 2516.413330078 2516.301636442 30.316501316
T rg 8.808948536
T rg_mass 8.946502424
T mass 3684.194824200
T center 21.633338553 23.873704756 19.523196863
T com 21.637935541 23.850719623 19.489194329
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
X 6 NA
X 7 NA
X 8 NA
X 9 NA
X 10 NA
X 11 NA
N 0 gamma -75.982322693 -75.982365632 1 1
N 0 delta 70.727203369 70.727173967 1 1
N 0 epsilon -129.786361694 -129.786359913 1 1
N 0 zeta -73.135818481 -73.135818739 1 1
N 0 nu0 7.536755562 7.536718995 1 1
N 0 nu1 -34.535240173 -34.535222086 1 1
N 0 nu2 46.225631714 46.225644918 1 1
N 0 nu3 -43.812210083 -43.812239469 1 1
N 0 nu4 23.051364899 23.051394849 1 1
N 0 chi -179.581680298 -179.581775502 1 1
N 1 alpha -33.895568848 -33.895605168 1 1
N 1 beta 161.871917725 161.871923549 1 1
N 1 gamma 32.026653290 32.026727762 1 1
N 1 delta 91.865516663 91.865454507 1 1
N 1 epsilon -144.763229370 -144.763294901 1 1
N 1 zeta -73.074485779 -73.074499890 1 1
N 1 nu0 9.547498703 9.547407857 1 1
N 1 nu1 -31.510267258 -31.510248834 1 1
N 1 nu2 39.435043335 39.435052675 1 1
N 1 nu3 -35.520561218 -35.520582121 1 1
N 1 nu4 16.805963516 16.806038076 1 1
N 1 chi -167.787918091 -167.787950361 1 1
N 2 alpha -58.197509766 -58.197497726 1 1
N 2 beta 167.056777954 167.056765121 1 1
N 2 gamma 47.639938354 47.639957267 1 1
N 2 delta 84.071182251 84.071125923 1 1
N 2 epsilon -146.615814209 -146.615857368 1 1
N 2 zeta -77.131652832 -77.131577566 1 1
N 2 nu0 4.046009064 4.045953323 1 1
N 2 nu1 -28.257085800 -28.257037357 1 1
N 2 nu2 39.878208160 39.878187001 1 1
N 2 nu3 -38.404617310 -38.404652463 1 1
N 2 nu4 21.920988083 21.921017832 1 1
N 2 chi -160.498641968 -160.498653310 1 1
N 3 alpha -64.172691345 -64.172672364 1 1
N 3 beta 164.155685425 164.155622043 1 1
N 3 gamma 60.346008301 60.346009214 1 1
N 3 delta 79.815750122 79.815718774 1 1
N 3 epsilon -154.480773926 -154.480765472 1 1
N 3 zeta -73.111503601 -73.111525060 1 1
N 3 nu0 -2.369516373 -2.369531255 1 1
N 3 nu1 -25.477783203 -25.477792211 1 1
N 3 nu2 41.861839294 41.861875401 1 1
N 3 nu3 -44.047592163 -44.047605721 1 1
N 3 nu4 29.417322159 29.417351249 1 1
N 3 chi -167.170791626 -167.170823560 1 1
N 4 alpha -62.279178619 -62.279202122 1 1
N 4 beta 173.767456055 173.767509126 1 1
N 4 gamma 46.171791077 46.171855512 1 1
N 4 delta 84.343673706 84.343606352 1 1
N 4 epsilon -154.578964233 -154.579011159 1 1
N 4 zeta -71.340995789 -71.340966824 1 1
N 4 nu0 4.846250534 4.846255366 1 1
N 4 nu1 -32.451881409 -32.451897862 1 1
N 4 nu2 45.711109161 45.711101891 1 1
N 4 nu3 -44.577823639 -44.577822902 1 1
N 4 nu4 25.023771286 25.023773056 1 1
N 4 chi -159.016036987 -159.016065735 1 1
N 5 alpha -67.492591858 -67.492590971 1 1
N 5 beta 175.181045532 175.181072225 1 1
N 5 gamma 58.124195099 58.124232984 1 1
N 5 delta 77.983512878 77.983510191 1 1
N 5 epsilon 146.279098511 146.279113586 0 1
N 5 zeta -118.688323975 -118.688305552 0 1
N 5 nu0 2.932652235 2.932607803 1 1
N 5 nu1 -29.711086273 -29.711029665 1 1
N 5 nu2 43.784378052 43.784357449 1 1
N 5 nu3 -44.030689240 -44.030680344 1 1
N 5 nu4 25.940286636 25.940312030 1 1
N 5 chi -158.793579102 -158.793619436 1 1
N 6 alpha -154.058868408 -154.058862180 0 1
N 6 beta 169.315765381 169.315778406 1 1
N 6 gamma 57.920757294 57.920665319 1 1
N 6 delta 74.749710083 74.749800764 1 1
N 6 epsilon -148.635574341 -148.635591388 1 1
N 6 zeta -79.711593628 -79.711576038 1 1
N 6 nu0 9.120353699 9.120335218 1 1
N 6 nu1 -34.394599915 -34.394634433 1 1
N 6 nu2 44.360530853 44.360621369 1 1
N 6 nu3 -40.892070770 -40.892168141 1 1
N 6 nu4 20.046825409 20.046905316 1 1
N 6 chi -167.210708618 -167.210687168 1 1
N 7 alpha -47.572360992 -47.572410218 1 1
N 7 beta 158.227722168 158.227780385 1 1
N 7 gamma 54.610111237 54.610130530 1 1
N 7 delta 77.512596130 77.512602867 1 1
N 7 epsilon -153.498245239 -153.498218016 1 1
N 7 zeta -66.035095215 -66.035160841 1 1
N 7 nu0 4.519805431 4.519846220 1 1
N 7 nu1 -31.332880020 -31.332879253 1 1
N 7 nu2 45.058948517 45.058898946 1 1
N 7 nu3 -43.504783630 -43.504732703 1 1
N 7 nu4 24.445232391 24.445181141 1 1
N 7 chi -168.492996216 -168.492924897 1 1
N 8 alpha -66.159233093 -66.159126052 1 1
N 8 beta 171.431945801 171.431821851 1 1
N 8 gamma 58.080112457 58.080184947 1 1
N 8 delta 80.684722900 80.684602153 1 1
N 8 epsilon -148.899597168 -148.899609280 1 1
N 8 zeta -83.065559387 -83.065521187 1 1
N 8 nu0 5.285868168 5.285872367 1 1
N 8 nu1 -32.850620270 -32.850614786 1 1
N 8 nu2 46.747539520 46.747487677 1 1
N 8 nu3 -45.265998840 -45.265937801 1 1
N 8 nu4 25.055206299 25.055166171 1 1
N 8 chi -165.480697632 -165.480637481 1 1
N 9 alpha -63.255306244 -63.255294260 1 1
N 9 beta 167.467178345 167.467178043 1 1
N 9 gamma 56.501045227 56.501002790 1 1
N 9 delta 82.009002686 82.009001279 1 1
N 9 epsilon -151.204559326 -151.204587362 1 1
N 9 zeta -63.891609192 -63.891543293 1 1
N 9 nu0 7.566331387 7.566186555 1 1
N 9 nu1 -33.229991913 -33.229909130 1 1
N 9 nu2 44.595874786 44.595863063 1 1
N 9 nu3 -41.380512238 -41.380595232 1 1
N 9 nu4 21.653284073 21.653409070 1 1
N 9 chi -163.679107666 -163.679204212 1 1
N 10 alpha -60.296318054 -60.296380473 1 1
N 10 beta 168.371017456 168.371120693 1 1
N 10 gamma 54.698001862 54.697897472 1 1
N 10 delta 85.107421875 85.107506890 1 1
N 10 epsilon -154.470367432 -154.470402705 1 1
N 10 zeta -92.376808167 -92.376752737 1 1
N 10 nu0 -0.319051236 -0.319139928 1 1
N 10 nu1 -23.034967422 -23.034965631 1 1
N 10 nu2 35.931137085 35.931239832 1 1
N 10 nu3 -37.553089142 -37.553230724 1 1
N 10 nu4 23.610319138 23.610444035 1 1
N 10 chi -152.804901123 -152.805008380 1 1
N 11 alpha -47.491943359 -47.491882957 1 1
N 11 beta -171.109420776 -171.109417288 1 1
N 11 gamma 14.608134270 14.608081711 1 1
N 11 delta 88.085662842 88.085761730 1 1
N 11 nu0 17.131280899 17.131223873 1 1
N 11 nu1 -39.613109589 -39.613032081 1 1
N 11 nu2 45.360946655 45.360908092 1 1
N 11 nu3 -37.059680939 -37.059661869 1 1
N 11 nu4 12.871097565 12.871174927 1 1
N 11 chi -141.929046631 -141.929019779 1 1
Q 0 9.885093909 46.922238233
Q 1 5.304556780 39.604656267
Q 2 12.861410130 40.904446040
Q 3 21.348241259 44.945792550
Q 4 12.931901521 46.900662847
Q 5 15.482831084 45.433123900
Q 6 7.272889735 44.720330334
Q 7 13.031838928 46.250124622
Q 8 12.609496113 47.902929740
Q 9 9.203051396 45.177409749
Q 10 19.171270165 38.040838017
Q 11 357.205851495 45.414939521
W 0 1 UG 28 2 5.006286149 5.991033075 3.464077930 5.176363468 6.819016457 5.006285996 5.990957230 3.464076631 5.176364844 6.819016131
W 0 11 UG 28 2 5.973568550 4.014287887 0.314886083 3.965408802 5.202815056 5.973568578 4.014208089 0.314883251 3.965409058 5.202815584
W 1 2 GC 19 3 3.361376954 4.197196636 3.359781409 3.296462297 3.316399574 3.558631420 3.361376450 4.197227917 3.359780898 3.296462498 3.316399252 3.558631760
W 1 3 GU 28 2 6.986195138 9.825956260 6.694013586 6.568959236 7.557380199 6.986194656 9.825922597 6.694013016 6.568959202 7.557380499
W 1 10 GU 28 2 6.003407302 10.161600591 0.003887578 2.775721073 2.826450348 6.003407209 10.161661203 0.003875538 2.775721348 2.826451132
W 2 9 CG 19 3 5.524274501 18.248700630 0.632457128 2.769104004 2.835745335 2.965397835 5.524273630 18.248719324 0.632459108 2.769104368 2.835743641 2.965397950
W 2 11 CG 19 3 7.019347932 5.415028778 6.643365412 6.598319054 6.722014427 7.402515411 7.019347702 5.415082742 6.643365337 6.598320165 6.722015248 7.402516194
W 3 7 UG 28 2 8.135301646 20.095082557 3.162958870 5.318205833 6.548514843 8.135301924 20.095088059 3.162953312 5.318206935 6.548514183
W 3 8 UA 20 2 5.441953418 17.191874908 0.491369314 3.129261494 2.805956602 5.441953739 17.191893356 0.491368413 3.129262213 2.805956878
W 3 9 UG 28 2 4.916493000 10.972169151 3.592667708 4.282839298 3.681911469 4.916492409 10.972198531 3.592668383 4.282841230 3.681911732
W 4 6 CG 19 3 8.220410800 21.111264271 3.071992871 4.640424728 5.940072536 7.114344597 8.220411177 21.111264310 3.071997137 4.640423795 5.940071633 7.114346421
W 4 7 CG 19 3 5.564809991 17.523874849 0.218416339 2.987045288 2.853217125 2.703490257 5.564809773 17.523899207 0.218417260 2.987044191 2.853215905 2.703492001
W 4 9 CG 19 3 6.626462578 8.818531197 6.600394851 6.688489914 6.715096951 7.688252926 6.626462080 8.818592045 6.600394372 6.688491085 6.715097095 7.688252142
W 5 6 CG 19 3 5.617057280 10.788487046 0.367699156 2.896957397 2.906548977 2.816763163 5.617057845 10.788480554 0.367702363 2.896957197 2.906548641 2.816762858
W 5 7 CG 19 3 4.655423784 7.767430405 3.432488467 3.953783989 3.444932699 3.260745049 4.655423856 7.767468590 3.432489777 3.953783631 3.444932075 3.260745160
W 8 10 AU 20 2 6.900327441 15.447870403 6.572038537 6.036747932 6.507723331 6.900327790 15.447767940 6.572039945 6.036747220 6.507721875
W 9 10 GU 28 2 3.443960699 9.204164552 3.400178182 3.332945347 3.473495483 3.443961535 9.204073684 3.400179204 3.332944194 3.473495933
W 10 11 UG 28 2 6.390966556 12.381464839 3.605578270 4.222561359 5.132947445 6.390966422 12.381490829 3.605569304 4.222561900 5.132947983
#rings 18
P 0|6 1|5
P 1|5 2|6
P 1|6 2|6
P 1|6 11|6
P 2|6 3|6
P 6|6 7|5
P 7|6 8|5
P 8|6 9|5
P 9|5 10|6
P 9|6 10|6

== wobble.pdb
#atoms 254
#residues 12
A 0|C1' 11.447309494 11.447309131 0.125794606
A 0|C2 5.409168243 5.409168051 0.125794606
A 0|C2' 0.000000000 0.000000000 0.125794606
A 0|C3' 0.000000000 0.000000000 0.125794606
A 0|C4 4.780195236 4.780195022 0.125794606
A 0|C4' 5.660757542 5.660757263 0.125794606
A 0|C5 25.284715652 25.284715773 0.125794606
A 0|C5' 30.316501617 30.316500007 0.125794606
A 0|C6 13.963201523 13.963201248 0.125794606
A 0|N1 0.683492899 0.683492752 0.113915459
A 0|N3 4.670534611 4.670533803 0.113915459
A 0|O2 25.558761597 25.558762136 0.111610315
A 0|O2' 37.501068115 37.501065842 0.111610315
A 0|O3' 2.901868105 2.901868190 0.111610315
A 0|O4 8.259162903 8.259163310 0.111610315
A 0|O4' 15.960274696 15.960275046 0.111610315
A 0|O5' 39.286830902 39.286830882 0.111610315
A 1|C1' 2.012713909 2.012713693 0.125794606
A 1|C2 0.000000000 0.000000000 0.125794606
A 1|C2' 0.000000000 0.000000000 0.125794606
A 1|C3' 0.000000000 0.000000000 0.125794606
A 1|C4 0.000000000 0.000000000 0.125794606
A 1|C4' 9.308801651 9.308800832 0.125794606
A 1|C5 0.000000000 0.000000000 0.125794606
A 1|C5' 13.963201523 13.963201248 0.125794606
A 1|C6 0.000000000 0.000000000 0.125794606
A 1|C8 0.000000000 0.000000000 0.125794606
A 1|N1 0.000000000 0.000000000 0.113915459
A 1|N2 16.289913177 16.289910582 0.113915459
A 1|N3 1.366985798 1.366985503 0.113915459
A 1|N7 5.240111828 5.240111096 0.113915459
A 1|N9 0.000000000 0.000000000 0.113915459
A 1|O2' 30.358005524 30.246395367 0.111610315
A 1|O3' 7.031449795 7.031449845 0.111610315
A 1|O4' 3.236699104 3.236699135 0.111610315
A 1|O5' 0.000000000 0.000000000 0.111610315
A 1|O6 4.910853863 4.910853860 0.111610315
A 1|OP1 41.742256165 41.742257812 0.111610315
A 1|OP2 27.121305466 27.121306547 0.111610315
A 1|P 0.402123868 0.402123860 0.134041287
A 2|C1' 1.509535313 1.509535270 0.125794606
A 2|C2 0.000000000 0.000000000 0.125794606
A 2|C2' 0.000000000 0.000000000 0.125794606
A 2|C3' 0.000000000 0.000000000 0.125794606
A 2|C4 0.000000000 0.000000000 0.125794606
A 2|C4' 10.189363480 10.189363073 0.125794606
A 2|C5 4.025427818 4.025427387 0.125794606
A 2|C5' 15.975915909 15.975914941 0.125794606
A 2|C6 0.000000000 0.000000000 0.125794606
A 2|N1 0.000000000 0.000000000 0.113915459
A 2|N3 0.000000000 0.000000000 0.113915459
A 2|N4 9.341069221 9.341067607 0.113915459
A 2|O2 5.692125797 5.692126065 0.111610315
A 2|O2' 29.241901398 29.241902532 0.111610315
A 2|O3' 7.366281033 7.366280790 0.111610315
A 2|O4' 4.799243450 4.799243545 0.111610315
A 2|O5' 0.000000000 0.000000000 0.111610315
A 2|OP1 43.751243591 43.751243483 0.111610315
A 2|OP2 27.009695053 27.009696232 0.111610315
A 2|P 1.340412855 1.340412866 0.134041287
A 3|C1' 1.006356955 1.006356847 0.125794606
A 3|C2 0.000000000 0.000000000 0.125794606
A 3|C2' 0.000000000 0.000000000 0.125794606
A 3|C3' 0.000000000 0.000000000 0.125794606
A 3|C4 0.000000000 0.000000000 0.125794606
A 3|C4' 8.931417465 8.931417014 0.125794606
A 3|C5 10.315157890 10.315157679 0.125794606
A 3|C5' 18.240219116 18.240217846 0.125794606
A 3|C6 0.754767656 0.754767635 0.125794606
A 3|N1 0.000000000 0.000000000 0.113915459
A 3|N3 0.000000000 0.000000000 0.113915459
A 3|O2 2.678647518 2.678647560 0.111610315
A 3|O2' 27.121305466 27.121306547 0.111610315
A 3|O3' 7.254670620 7.254670475 0.111610315
A 3|O4 14.174510956 14.174510006 0.111610315
A 3|O4' 2.343816757 2.343816615 0.111610315
A 3|O5' 0.111610316 0.111610315 0.111610315
A 3|OP1 45.202178955 45.202177578 0.111610315
A 3|OP2 27.567747116 27.567747807 0.111610315
A 3|P 2.546784401 2.546784445 0.134041287
A 4|C1' 5.157578945 5.157578839 0.125794606
A 4|C2 0.000000000 0.000000000 0.125794606
A 4|C2' 0.000000000 0.000000000 0.125794606
A 4|C3' 0.000000000 0.000000000 0.125794606
A 4|C4 0.000000000 0.000000000 0.125794606
A 4|C4' 9.937774658 9.937773861 0.125794606
A 4|C5 9.686185837 9.686184649 0.125794606
A 4|C5' 15.346942902 15.346941912 0.125794606
A 4|C6 0.628973067 0.628973029 0.125794606
A 4|N1 0.000000000 0.000000000 0.113915459
A 4|N3 0.000000000 0.000000000 0.113915459
A 4|N4 10.594139099 10.594137651 0.113915459
A 4|O2 5.134074211 5.134074490 0.111610315
A 4|O2' 30.358005524 30.358005682 0.111610315
A 4|O3' 7.254670620 7.254670475 0.111610315
A 4|O4' 5.245684624 5.245684805 0.111610315
A 4|O5' 0.000000000 0.000000000 0.111610315
A 4|OP1 43.862854004 43.862853798 0.111610315
A 4|OP2 33.594703674 33.594704817 0.111610315
A 4|P 1.072330356 1.072330292 0.134041287
A 5|C1' 1.635329962 1.635329876 0.125794606
A 5|C2 3.270659924 3.270659752 0.125794606
A 5|C2' 10.063569069 10.063568467 0.125794606
A 5|C3' 6.415524960 6.415524898 0.125794606
A 5|C4 3.773838282 3.773838175 0.125794606
A 5|C4' 9.686185837 9.686184649 0.125794606
A 5|C5 13.837407112 13.837406642 0.125794606
A 5|C5' 15.598532677 15.598531124 0.125794606
A 5|C6 3.270659924 3.270659752 0.125794606
A 5|N1 0.000000000 0.000000000 0.113915459
A 5|N3 3.759210825 3.759210134 0.113915459
A 5|N4 21.074363708 21.074359844 0.113915459
A 5|O2 9.263656616 9.263656146 0.111610315
A 5|O2' 39.286830902 39.286830882 0.111610315
A 5|O3' 43.193191528 43.193191908 0.111610315
A 5|O4' 4.464412689 4.464412600 0.111610315
A 5|O5' 1.897375345 1.897375355 0.111610315
A 5|OP1 44.644126892 44.644126003 0.111610315
A 5|OP2 30.692836761 30.692836627 0.111610315
A 5|P 2.546784401 2.546784445 0.134041287
A 6|C1' 10.189363480 10.189363073 0.125794606
A 6|C2 5.534963131 5.534962657 0.125794606
A 6|C2' 0.000000000 0.000000000 0.125794606
A 6|C3' 0.000000000 0.000000000 0.125794606
A 6|C4 3.648043871 3.648043569 0.125794606
A 6|C4' 8.302444458 8.302443985 0.125794606
A 6|C5 3.019070625 3.019070540 0.125794606
A 6|C5' 22.517234802 22.517234445 0.125794606
A 6|C6 5.031784534 5.031784233 0.125794606
A 6|C8 10.818336487 10.818336102 0.125794606
A 6|N1 2.506140471 2.506140090 0.113915459
A 6|N2 24.036165237 24.036161768 0.113915459
A 6|N3 8.999321938 8.999321231 0.113915459
A 6|N7 19.821292877 19.821289799 0.113915459
A 6|N9 0.911323845 0.911323669 0.113915459
A 6|O2' 31.585720062 31.585719147 0.111610315
A 6|O3' 7.701111794 7.701111735 0.111610315
A 6|O4' 16.853158951 16.853157566 0.111610315
A 6|O5' 0.000000000 0.000000000 0.111610315
A 6|O6 19.196973801 19.196974181 0.111610315
A 6|OP1 46.095062256 46.095060098 0.111610315
A 6|OP2 43.751243591 43.751243483 0.111610315
A 6|P 20.642358780 20.642358129 0.134041287
A 7|C1' 2.893276215 2.893275934 0.125794606
A 7|C2 0.000000000 0.000000000 0.125794606
A 7|C2' 0.000000000 0.000000000 0.125794606
A 7|C3' 0.000000000 0.000000000 0.125794606
A 7|C4 0.000000000 0.000000000 0.125794606
A 7|C4' 9.434596062 9.434595438 0.125794606
A 7|C5 0.000000000 0.000000000 0.125794606
A 7|C5' 18.617603302 18.617601664 0.125794606
A 7|C6 0.000000000 0.000000000 0.125794606
A 7|C8 0.880562305 0.880562241 0.125794606
A 7|N1 0.000000000 0.000000000 0.113915459
A 7|N2 7.746252537 7.746251186 0.113915459
A 7|N3 3.075717926 3.075717383 0.113915459
A 7|N7 9.341069221 9.341067607 0.113915459
A 7|N9 0.000000000 0.000000000 0.113915459
A 7|O2' 31.808938980 31.808939777 0.111610315
A 7|O3' 7.143060207 7.143060160 0.111610315
A 7|O4' 3.683140516 3.683140395 0.111610315
A 7|O5' 0.111610316 0.111610315 0.111610315
A 7|O6 8.817214966 8.817214886 0.111610315
A 7|OP1 46.095062256 46.095060098 0.111610315
A 7|OP2 25.112321854 25.112320876 0.111610315
A 7|P 1.072330356 1.072330292 0.134041287
A 8|C1' 0.880562305 0.880562241 0.125794606
A 8|C2 0.880562305 0.880562241 0.125794606
A 8|C2' 0.000000000 0.000000000 0.125794606
A 8|C3' 0.000000000 0.000000000 0.125794606
A 8|C4 0.000000000 0.000000000 0.125794606
A 8|C4' 9.686185837 9.686184649 0.125794606
A 8|C5 0.000000000 0.000000000 0.125794606
A 8|C5' 15.975915909 15.975914941 0.125794606
A 8|C6 0.000000000 0.000000000 0.125794606
A 8|C8 1.383740783 1.383740664 0.125794606
A 8|N1 0.000000000 0.000000000 0.113915459
A 8|N3 1.822647691 1.822647338 0.113915459
A 8|N6 14.922926903 14.922925079 0.113915459
A 8|N7 12.188956261 12.188954072 0.113915459
A 8|N9 0.000000000 0.000000000 0.113915459
A 8|O2' 30.246395111 30.246395367 0.111610315
A 8|O3' 6.026957035 6.026957010 0.111610315
A 8|O4' 3.683140516 3.683140395 0.111610315
A 8|O5' 0.000000000 0.000000000 0.111610315
A 8|OP1 43.528022766 43.528022853 0.111610315
A 8|OP2 32.143772125 32.143770722 0.111610315
A 8|P 1.340412855 1.340412866 0.134041287
A 9|C1' 6.918703556 6.918703321 0.125794606
A 9|C2 0.000000000 0.000000000 0.125794606
A 9|C2' 0.000000000 0.000000000 0.125794606
A 9|C3' 0.000000000 0.000000000 0.125794606
A 9|C4 0.000000000 0.000000000 0.125794606
A 9|C4' 8.679827690 8.679827803 0.125794606
A 9|C5 0.000000000 0.000000000 0.125794606
A 9|C5' 16.604888916 16.604887971 0.125794606
A 9|C6 0.000000000 0.000000000 0.125794606
A 9|C8 0.000000000 0.000000000 0.125794606
A 9|N1 0.000000000 0.000000000 0.113915459
A 9|N2 13.214195251 13.214193199 0.113915459
A 9|N3 3.531379700 3.531379217 0.113915459
A 9|N7 4.214872837 4.214871969 0.113915459
A 9|N9 0.000000000 0.000000000 0.113915459
A 9|O2' 32.590209961 32.590211982 0.111610315
A 9|O3' 7.477890491 7.477891105 0.111610315
A 9|O4' 5.134074211 5.134074490 0.111610315
A 9|O5' 0.111610316 0.111610315 0.111610315
A 9|O6 5.357295036 5.357295120 0.111610315
A 9|OP1 43.416412354 43.416412538 0.111610315
A 9|OP2 29.576734543 29.576733477 0.111610315
A 9|P 0.804247737 0.804247719 0.134041287
A 10|C1' 0.377383828 0.377383818 0.125794606
A 10|C2 0.000000000 0.000000000 0.125794606
A 10|C2' 0.000000000 0.000000000 0.125794606
A 10|C3' 0.000000000 0.000000000 0.125794606
A 10|C4 3.899633169 3.899632781 0.125794606
A 10|C4' 9.308801651 9.308800832 0.125794606
A 10|C5 14.088996887 14.088995854 0.125794606
A 10|C5' 14.969558716 14.969558095 0.125794606
A 10|C6 3.144865513 3.144865146 0.125794606
A 10|N1 0.000000000 0.000000000 0.113915459
A 10|N3 0.000000000 0.000000000 0.113915459
A 10|O2 0.446441263 0.446441260 0.111610315
A 10|O2' 17.411209106 17.411209141 0.111610315
A 10|O3' 5.580515862 5.580515750 0.111610315
A 10|O4 34.041145325 34.041146077 0.111610315
A 10|O4' 3.348309517 3.348309450 0.111610315
A 10|O5' 0.111610316 0.111610315 0.111610315
A 10|OP1 45.090568542 45.090567263 0.111610315
A 10|OP2 30.134784698 30.134785052 0.111610315
A 10|P 1.608495474 1.608495439 0.134041287
A 11|C1' 7.296087742 7.296087139 0.125794606
A 11|C2 4.780195236 4.780195022 0.125794606
A 11|C2' 13.837407112 13.837406642 0.125794606
A 11|C3' 5.031784534 5.031784233 0.125794606
A 11|C4 2.767481565 2.767481328 0.125794606
A 11|C4' 9.057211876 9.057211620 0.125794606
A 11|C5 3.396454334 3.396454358 0.125794606
A 11|C5' 13.585817337 13.585817430 0.125794606
A 11|C6 4.654400826 4.654400416 0.125794606
A 11|C8 4.780195236 4.780195022 0.125794606
A 11|N1 2.620055914 2.620055548 0.113915459
A 11|N2 35.427711487 35.427707630 0.113915459
A 11|N3 11.619379044 11.619376779 0.113915459
A 11|N7 13.214195251 13.214193199 0.113915459
A 11|N9 0.000000000 0.000000000 0.113915459
A 11|O2' 40.737766266 40.737764977 0.111610315
A 11|O3' 40.960987091 40.960985607 0.111610315
A 11|O4' 12.388745308 12.388744966 0.111610315
A 11|O5' 1.785765052 1.785765040 0.111610315
A 11|O6 13.504847527 13.504848116 0.111610315
A 11|OP1 44.978954315 44.978956948 0.111610315
A 11|OP2 35.938522339 35.938521432 0.111610315
A 11|P 1.742536783 1.742536725 0.134041287
R 0 A 2647 U 231.683822632 231.683838457 2.029644260
R 1 A 2648 G 162.984436035 162.872809382 2.742836843
R 2 A 2649 C 160.242187500 160.242213790 2.389211320
R 3 A 2650 U 168.249191284 168.249188368 2.386906176
R 4 A 2651 C 177.873901367 177.873914302 2.389211320
R 5 A 2652 C 268.374511719 268.374487278 2.389211320
R 6 A 2668 G 311.161132812 311.161099500 2.742836843
R 7 A 2669 G 175.832748413 175.832748252 2.742836843
R 8 A 2670 A 174.710205078 174.710190438 2.631226528
R 9 A 2671 G 177.632324219 177.632340226 2.742836843
R 10 A 2672 U 183.562286377 183.562316271 2.386906176
R 11 A 2673 G 324.106475830 324.106490178 2.742836843
T sasa 2516.413330078 2516.301636442 30.316501316
I A 254 2516.413574219 2516.301636442 30.316501316
T rg 8.808948536
T rg_mass 8.946502424
T mass 3684.194824200
T center 21.633338553 23.873704756 19.523196863
T com 21.637935541 23.850719623 19.489194329
#sg_bonds_recorded 0
X 0 NA
X 1 NA
X 2 NA
X 3 NA
X 4 NA
X 5 NA
X 6 NA
X 7 NA
X 8 NA
X 9 NA
X 10 NA
X 11 NA
N 0 gamma -75.982322693 -75.982365632 1 1
N 0 delta 70.727203369 70.727173967 1 1
N 0 epsilon -129.786361694 -129.786359913 1 1
N 0 zeta -73.135818481 -73.135818739 1 1
N 0 nu0 7.536755562 7.536718995 1 1
N 0 nu1 -34.535240173 -34.535222086 1 1
N 0 nu2 46.225631714 46.225644918 1 1
N 0 nu3 -43.812210083 -43.812239469 1 1
N 0 nu4 23.051364899 23.051394849 1 1
N 0 chi -179.581680298 -179.581775502 1 1
N 1 alpha -33.895568848 -33.895605168 1 1
N 1 beta 161.871917725 161.871923549 1 1
N 1 gamma 32.026653290 32.026727762 1 1
N 1 delta 91.865516663 91.865454507 1 1
N 1 epsilon -144.763229370 -144.763294901 1 1
N 1 zeta -73.074485779 -73.074499890 1 1
N 1 nu0 9.547498703 9.547407857 1 1
N 1 nu1 -31.510267258 -31.510248834 1 1
N 1 nu2 39.435043335 39.435052675 1 1
N 1 nu3 -35.520561218 -35.520582121 1 1
N 1 nu4 16.805963516 16.806038076 1 1
N 1 chi -167.787918091 -167.787950361 1 1
N 2 alpha -58.197509766 -58.197497726 1 1
N 2 beta 167.056777954 167.056765121 1 1
N 2 gamma 47.639938354 47.639957267 1 1
N 2 delta 84.071182251 84.071125923 1 1
N 2 epsilon -146.615814209 -146.615857368 1 1
N 2 zeta -77.131652832 -77.131577566 1 1
N 2 nu0 4.046009064 4.045953323 1 1
N 2 nu1 -28.257085800 -28.257037357 1 1
N 2 nu2 39.878208160 39.878187001 1 1
N 2 nu3 -38.404617310 -38.404652463 1 1
N 2 nu4 21.920988083 21.921017832 1 1
N 2 chi -160.498641968 -160.498653310 1 1
N 3 alpha -64.172691345 -64.172672364 1 1
N 3 beta 164.155685425 164.155622043 1 1
N 3 gamma 60.346008301 60.346009214 1 1
N 3 delta 79.815750122 79.815718774 1 1
N 3 epsilon -154.480773926 -154.480765472 1 1
N 3 zeta -73.111503601 -73.111525060 1 1
N 3 nu0 -2.369516373 -2.369531255 1 1
N 3 nu1 -25.477783203 -25.477792211 1 1
N 3 nu2 41.861839294 41.861875401 1 1
N 3 nu3 -44.047592163 -44.047605721 1 1
N 3 nu4 29.417322159 29.417351249 1 1
N 3 chi -167.170791626 -167.170823560 1 1
N 4 alpha -62.279178619 -62.279202122 1 1
N 4 beta 173.767456055 173.767509126 1 1
N 4 gamma 46.171791077 46.171855512 1 1
N 4 delta 84.343673706 84.343606352 1 1
N 4 epsilon -154.578964233 -154.579011159 1 1
N 4 zeta -71.340995789 -71.340966824 1 1
N 4 nu0 4.846250534 4.846255366 1 1
N 4 nu1 -32.451881409 -32.451897862 1 1
N 4 nu2 45.711109161 45.711101891 1 1
N 4 nu3 -44.577823639 -44.577822902 1 1
N 4 nu4 25.023771286 25.023773056 1 1
N 4 chi -159.016036987 -159.016065735 1 1
N 5 alpha -67.492591858 -67.492590971 1 1
N 5 beta 175.181045532 175.181072225 1 1
N 5 gamma 58.124195099 58.124232984 1 1
N 5 delta 77.983512878 77.983510191 1 1
N 5 epsilon 146.279098511 146.279113586 0 1
N 5 zeta -118.688323975 -118.688305552 0 1
N 5 nu0 2.932652235 2.932607803 1 1
N 5 nu1 -29.711086273 -29.711029665 1 1
N 5 nu2 43.784378052 43.784357449 1 1
N 5 nu3 -44.030689240 -44.030680344 1 1
N 5 nu4 25.940286636 25.940312030 1 1
N 5 chi -158.793579102 -158.793619436 1 1
N 6 alpha -154.058868408 -154.058862180 0 1
N 6 beta 169.315765381 169.315778406 1 1
N 6 gamma 57.920757294 57.920665319 1 1
N 6 delta 74.749710083 74.749800764 1 1
N 6 epsilon -148.635574341 -148.635591388 1 1
N 6 zeta -79.711593628 -79.711576038 1 1
N 6 nu0 9.120353699 9.120335218 1 1
N 6 nu1 -34.394599915 -34.394634433 1 1
N 6 nu2 44.360530853 44.360621369 1 1
N 6 nu3 -40.892070770 -40.892168141 1 1
N 6 nu4 20.046825409 20.046905316 1 1
N 6 chi -167.210708618 -167.210687168 1 1
N 7 alpha -47.572360992 -47.572410218 1 1
N 7 beta 158.227722168 158.227780385 1 1
N 7 gamma 54.610111237 54.610130530 1 1
N 7 delta 77.512596130 77.512602867 1 1
N 7 epsilon -153.498245239 -153.498218016 1 1
N 7 zeta -66.035095215 -66.035160841 1 1
N 7 nu0 4.519805431 4.519846220 1 1
N 7 nu1 -31.332880020 -31.332879253 1 1
N 7 nu2 45.058948517 45.058898946 1 1
N 7 nu3 -43.504783630 -43.504732703 1 1
N 7 nu4 24.445232391 24.445181141 1 1
N 7 chi -168.492996216 -168.492924897 1 1
N 8 alpha -66.159233093 -66.159126052 1 1
N 8 beta 171.431945801 171.431821851 1 1
N 8 gamma 58.080112457 58.080184947 1 1
N 8 delta 80.684722900 80.684602153 1 1
N 8 epsilon -148.899597168 -148.899609280 1 1
N 8 zeta -83.065559387 -83.065521187 1 1
N 8 nu0 5.285868168 5.285872367 1 1
N 8 nu1 -32.850620270 -32.850614786 1 1
N 8 nu2 46.747539520 46.747487677 1 1
N 8 nu3 -45.265998840 -45.265937801 1 1
N 8 nu4 25.055206299 25.055166171 1 1
N 8 chi -165.480697632 -165.480637481 1 1
N 9 alpha -63.255306244 -63.255294260 1 1
N 9 beta 167.467178345 167.467178043 1 1
N 9 gamma 56.501045227 56.501002790 1 1
N 9 delta 82.009002686 82.009001279 1 1
N 9 epsilon -151.204559326 -151.204587362 1 1
N 9 zeta -63.891609192 -63.891543293 1 1
N 9 nu0 7.566331387 7.566186555 1 1
N 9 nu1 -33.229991913 -33.229909130 1 1
N 9 nu2 44.595874786 44.595863063 1 1
N 9 nu3 -41.380512238 -41.380595232 1 1
N 9 nu4 21.653284073 21.653409070 1 1
N 9 chi -163.679107666 -163.679204212 1 1
N 10 alpha -60.296318054 -60.296380473 1 1
N 10 beta 168.371017456 168.371120693 1 1
N 10 gamma 54.698001862 54.697897472 1 1
N 10 delta 85.107421875 85.107506890 1 1
N 10 epsilon -154.470367432 -154.470402705 1 1
N 10 zeta -92.376808167 -92.376752737 1 1
N 10 nu0 -0.319051236 -0.319139928 1 1
N 10 nu1 -23.034967422 -23.034965631 1 1
N 10 nu2 35.931137085 35.931239832 1 1
N 10 nu3 -37.553089142 -37.553230724 1 1
N 10 nu4 23.610319138 23.610444035 1 1
N 10 chi -152.804901123 -152.805008380 1 1
N 11 alpha -47.491943359 -47.491882957 1 1
N 11 beta -171.109420776 -171.109417288 1 1
N 11 gamma 14.608134270 14.608081711 1 1
N 11 delta 88.085662842 88.085761730 1 1
N 11 nu0 17.131280899 17.131223873 1 1
N 11 nu1 -39.613109589 -39.613032081 1 1
N 11 nu2 45.360946655 45.360908092 1 1
N 11 nu3 -37.059680939 -37.059661869 1 1
N 11 nu4 12.871097565 12.871174927 1 1
N 11 chi -141.929046631 -141.929019779 1 1
Q 0 9.885093909 46.922238233
Q 1 5.304556780 39.604656267
Q 2 12.861410130 40.904446040
Q 3 21.348241259 44.945792550
Q 4 12.931901521 46.900662847
Q 5 15.482831084 45.433123900
Q 6 7.272889735 44.720330334
Q 7 13.031838928 46.250124622
Q 8 12.609496113 47.902929740
Q 9 9.203051396 45.177409749
Q 10 19.171270165 38.040838017
Q 11 357.205851495 45.414939521
W 0 1 UG 28 2 5.006286149 5.991033075 3.464077930 5.176363468 6.819016457 5.006285996 5.990957230 3.464076631 5.176364844 6.819016131
W 0 11 UG 28 2 5.973568550 4.014287887 0.314886083 3.965408802 5.202815056 5.973568578 4.014208089 0.314883251 3.965409058 5.202815584
W 1 2 GC 19 3 3.361376954 4.197196636 3.359781409 3.296462297 3.316399574 3.558631420 3.361376450 4.197227917 3.359780898 3.296462498 3.316399252 3.558631760
W 1 3 GU 28 2 6.986195138 9.825956260 6.694013586 6.568959236 7.557380199 6.986194656 9.825922597 6.694013016 6.568959202 7.557380499
W 1 10 GU 28 2 6.003407302 10.161600591 0.003887578 2.775721073 2.826450348 6.003407209 10.161661203 0.003875538 2.775721348 2.826451132
W 2 9 CG 19 3 5.524274501 18.248700630 0.632457128 2.769104004 2.835745335 2.965397835 5.524273630 18.248719324 0.632459108 2.769104368 2.835743641 2.965397950
W 2 11 CG 19 3 7.019347932 5.415028778 6.643365412 6.598319054 6.722014427 7.402515411 7.019347702 5.415082742 6.643365337 6.598320165 6.722015248 7.402516194
W 3 7 UG 28 2 8.135301646 20.095082557 3.162958870 5.318205833 6.548514843 8.135301924 20.095088059 3.162953312 5.318206935 6.548514183
W 3 8 UA 20 2 5.441953418 17.191874908 0.491369314 3.129261494 2.805956602 5.441953739 17.191893356 0.491368413 3.129262213 2.805956878
W 3 9 UG 28 2 4.916493000 10.972169151 3.592667708 4.282839298 3.681911469 4.916492409 10.972198531 3.592668383 4.282841230 3.681911732
W 4 6 CG 19 3 8.220410800 21.111264271 3.071992871 4.640424728 5.940072536 7.114344597 8.220411177 21.111264310 3.071997137 4.640423795 5.940071633 7.114346421
W 4 7 CG 19 3 5.564809991 17.523874849 0.218416339 2.987045288 2.853217125 2.703490257 5.564809773 17.523899207 0.218417260 2.987044191 2.853215905 2.703492001
W 4 9 CG 19 3 6.626462578 8.818531197 6.600394851 6.688489914 6.715096951 7.688252926 6.626462080 8.818592045 6.600394372 6.688491085 6.715097095 7.688252142
W 5 6 CG 19 3 5.617057280 10.788487046 0.367699156 2.896957397 2.906548977 2.816763163 5.617057845 10.788480554 0.367702363 2.896957197 2.906548641 2.816762858
W 5 7 CG 19 3 4.655423784 7.767430405 3.432488467 3.953783989 3.444932699 3.260745049 4.655423856 7.767468590 3.432489777 3.953783631 3.444932075 3.260745160
W 8 10 AU 20 2 6.900327441 15.447870403 6.572038537 6.036747932 6.507723331 6.900327790 15.447767940 6.572039945 6.036747220 6.507721875
W 9 10 GU 28 2 3.443960699 9.204164552 3.400178182 3.332945347 3.473495483 3.443961535 9.204073684 3.400179204 3.332944194 3.473495933
W 10 11 UG 28 2 6.390966556 12.381464839 3.605578270 4.222561359 5.132947445 6.390966422 12.381490829 3.605569304 4.222561900 5.132947983
#rings 18
P 0|6 1|5
P 1|5 2|6
P 1|6 2|6
P 1|6 11|6
P 2|6 3|6
P 6|6 7|5
P 7|6 8|5
P 8|6 9|5
P 9|5 10|6
P 9|6 10|6
