NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649394 |
6pv2   |
30643 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pv2
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 406
_Distance_constraint_stats_list.Viol_count 250
_Distance_constraint_stats_list.Viol_total 695.175
_Distance_constraint_stats_list.Viol_max 1.161
_Distance_constraint_stats_list.Viol_rms 0.0862
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0171
_Distance_constraint_stats_list.Viol_average_violations_only 0.2781
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ARG 0.000 0.000 . 0 "[ . 1]"
1 2 PRO 0.546 0.204 2 0 "[ . 1]"
1 3 PHE 4.447 0.924 9 2 "[ . - +1]"
1 4 NLE 0.176 0.176 4 0 "[ . 1]"
1 5 CYS 6.959 0.834 1 4 "[+ . - **]"
1 6 THR 7.074 1.091 3 5 "[**+ . **]"
1 7 TRP 10.305 0.760 1 1 "[+ . 1]"
1 8 ORN 2.960 0.508 4 1 "[ +. 1]"
1 9 CYS 5.555 1.091 3 4 "[ -+ . **]"
1 10 GLY 3.220 0.567 3 1 "[ + . 1]"
1 11 LYS 12.652 0.586 8 5 "[** .-*+ 1]"
1 12 ARG 5.963 0.486 7 0 "[ . 1]"
1 13 PHE 9.276 0.953 1 3 "[+* .- 1]"
1 14 THR 0.343 0.178 3 0 "[ . 1]"
1 15 ARG 1.062 0.336 4 0 "[ . 1]"
1 16 SER 4.447 0.924 9 2 "[ . - +1]"
1 17 ASP 0.000 0.000 . 0 "[ . 1]"
1 18 GLU 4.632 0.953 1 1 "[+ . 1]"
1 19 LEU 3.757 0.547 2 3 "[*+ .- 1]"
1 20 GLN 5.699 1.161 9 3 "[ *- +1]"
1 21 ARG 2.348 0.622 1 2 "[+ - . 1]"
1 22 HIS 12.266 0.967 3 5 "[* + . * -*]"
1 23 LYS 6.133 1.161 9 4 "[ **- +1]"
1 24 ARG 1.633 0.654 2 2 "[-+ . 1]"
1 25 THR 3.680 0.871 1 3 "[+* . *1]"
1 26 HIS 6.181 0.760 1 1 "[+ . 1]"
1 27 THR 0.474 0.216 1 0 "[ . 1]"
1 28 GLY 0.474 0.216 1 0 "[ . 1]"
1 29 GLU 0.000 0.000 . 0 "[ . 1]"
1 30 LYS 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 15 ARG QB 1 15 ARG QG 1.954 . 2.431 2.076 1.997 2.088 . 0 0 "[ . 1]" 1
2 1 21 ARG H 1 21 ARG HB2 2.310 . 2.977 2.393 2.219 2.614 . 0 0 "[ . 1]" 1
3 1 5 CYS HB2 1 13 PHE QE 2.397 . 3.115 2.527 2.346 2.739 . 0 0 "[ . 1]" 1
4 1 24 ARG HA 1 24 ARG QB 2.476 . 3.242 2.388 2.333 2.423 . 0 0 "[ . 1]" 1
5 1 29 GLU HA 1 30 LYS H 2.491 . 3.267 2.442 2.101 2.809 . 0 0 "[ . 1]" 1
6 1 18 GLU HA 1 21 ARG H 2.523 . 3.319 3.001 2.900 3.120 . 0 0 "[ . 1]" 1
7 1 10 GLY QA 1 11 LYS H 2.551 . 3.365 2.408 2.358 2.444 . 0 0 "[ . 1]" 1
8 1 11 LYS QG 1 13 PHE QE 2.554 . 3.369 3.679 2.954 3.916 0.547 2 3 "[*+ .- 1]" 1
9 1 2 PRO HB2 1 13 PHE H 2.564 . 3.386 3.366 3.154 3.590 0.204 2 0 "[ . 1]" 1
10 1 11 LYS HA 1 11 LYS QD 2.628 . 3.491 3.762 3.530 3.951 0.460 5 0 "[ . 1]" 1
11 1 3 PHE QD 1 19 LEU QB 2.695 . 3.603 2.583 2.483 2.718 . 0 0 "[ . 1]" 1
12 1 20 GLN H 1 20 GLN QG 2.723 . 3.650 3.492 2.253 4.045 0.395 4 0 "[ . 1]" 1
13 1 20 GLN HA 1 20 GLN QG 2.819 . 3.813 2.605 2.409 2.956 . 0 0 "[ . 1]" 1
14 1 21 ARG H 1 21 ARG HB3 2.858 . 3.879 2.616 2.298 3.397 . 0 0 "[ . 1]" 1
15 1 19 LEU HA 1 21 ARG H 2.866 . 3.893 3.322 3.257 3.366 . 0 0 "[ . 1]" 1
16 1 4 NLE H 1 4 NLE HG2 2.899 . 3.950 3.223 3.009 3.438 . 0 0 "[ . 1]" 1
17 1 7 TRP HH2 1 26 HIS HB3 2.946 . 4.031 3.177 1.929 3.692 . 0 0 "[ . 1]" 1
18 1 21 ARG H 1 21 ARG QG 2.978 . 4.087 3.054 2.177 3.417 . 0 0 "[ . 1]" 1
19 1 5 CYS HB2 1 7 TRP H 3.023 . 4.166 3.697 3.615 3.762 . 0 0 "[ . 1]" 1
20 1 20 GLN HA 1 21 ARG H 3.031 . 4.179 2.612 2.591 2.633 . 0 0 "[ . 1]" 1
21 1 21 ARG H 1 23 LYS QB 3.072 . 4.252 3.868 3.747 3.933 . 0 0 "[ . 1]" 1
22 1 13 PHE H 1 19 LEU MD1 3.124 . 4.344 3.450 3.251 3.530 . 0 0 "[ . 1]" 1
23 1 18 GLU HG3 1 19 LEU H 3.137 . 4.367 4.050 3.797 4.325 . 0 0 "[ . 1]" 1
24 1 3 PHE HB2 1 3 PHE QE 3.139 . 4.371 3.968 2.221 4.319 . 0 0 "[ . 1]" 1
25 1 2 PRO HB2 1 3 PHE QD 3.281 . 4.627 3.760 3.209 4.265 . 0 0 "[ . 1]" 1
26 1 7 TRP HZ3 1 27 THR MG 3.334 . 4.723 3.316 2.896 3.943 . 0 0 "[ . 1]" 1
27 1 3 PHE QE 1 17 ASP H 3.358 . 4.768 4.467 4.235 4.644 . 0 0 "[ . 1]" 1
28 1 25 THR MG 1 26 HIS H 3.377 . 4.803 3.583 2.414 3.887 . 0 0 "[ . 1]" 1
29 1 19 LEU MD1 1 21 ARG H 3.397 . 4.840 4.291 4.219 4.380 . 0 0 "[ . 1]" 1
30 1 7 TRP H 1 9 CYS QB 3.418 . 4.878 3.203 2.887 3.525 . 0 0 "[ . 1]" 1
31 1 9 CYS HA 1 11 LYS H 3.462 . 4.960 4.134 3.943 4.384 . 0 0 "[ . 1]" 1
32 1 7 TRP H 1 26 HIS HD2 3.485 . 5.004 4.420 4.262 4.598 . 0 0 "[ . 1]" 1
33 1 4 NLE HB3 1 12 ARG HA 3.640 . 5.296 2.943 2.781 3.240 . 0 0 "[ . 1]" 1
34 1 11 LYS H 1 22 HIS HD2 3.698 . 5.407 5.110 4.925 5.216 . 0 0 "[ . 1]" 1
35 1 21 ARG H 1 21 ARG HA 3.708 . 5.426 2.690 2.666 2.716 . 0 0 "[ . 1]" 1
36 1 22 HIS H 1 22 HIS HD2 3.709 . 5.428 4.485 4.441 4.544 . 0 0 "[ . 1]" 1
37 1 18 GLU QB 1 18 GLU HG3 1.732 . 2.107 2.213 2.148 2.315 0.208 9 0 "[ . 1]" 1
38 1 8 ORN HD2 1 8 ORN HD3 1.839 . 2.262 1.761 1.760 1.762 . 0 0 "[ . 1]" 1
39 1 11 LYS HA 1 12 ARG H 2.044 . 2.566 2.220 2.173 2.289 . 0 0 "[ . 1]" 1
40 1 20 GLN HA 1 20 GLN QB 2.048 . 2.572 2.358 2.307 2.432 . 0 0 "[ . 1]" 1
41 1 6 THR HB 1 6 THR MG 2.088 . 2.633 2.135 2.133 2.140 . 0 0 "[ . 1]" 1
42 1 29 GLU HB3 1 29 GLU QG 2.104 . 2.657 2.306 2.161 2.360 . 0 0 "[ . 1]" 1
43 1 19 LEU MD1 1 19 LEU HG 2.116 . 2.675 2.126 2.124 2.128 . 0 0 "[ . 1]" 1
44 1 12 ARG HA 1 13 PHE H 2.137 . 2.708 2.168 2.124 2.230 . 0 0 "[ . 1]" 1
45 1 3 PHE HA 1 4 NLE H 2.146 . 2.722 2.201 2.148 2.271 . 0 0 "[ . 1]" 1
46 1 19 LEU MD2 1 19 LEU HG 2.151 . 2.729 2.124 2.120 2.127 . 0 0 "[ . 1]" 1
47 1 4 NLE HA 1 5 CYS H 2.153 . 2.733 2.148 2.140 2.167 . 0 0 "[ . 1]" 1
48 1 13 PHE HB2 1 13 PHE QD 2.169 . 2.757 2.360 2.338 2.390 . 0 0 "[ . 1]" 1
49 1 25 THR HB 1 25 THR MG 2.178 . 2.771 2.133 2.129 2.138 . 0 0 "[ . 1]" 1
50 1 3 PHE HB2 1 3 PHE QD 2.221 . 2.838 2.352 2.317 2.405 . 0 0 "[ . 1]" 1
51 1 23 LYS HA 1 26 HIS HD2 2.223 . 2.841 2.170 1.976 2.576 . 0 0 "[ . 1]" 1
52 1 5 CYS HB2 1 22 HIS HD2 2.226 . 2.846 2.803 2.579 3.014 0.168 1 0 "[ . 1]" 1
53 1 22 HIS H 1 22 HIS HB3 2.235 . 2.860 2.369 2.326 2.423 . 0 0 "[ . 1]" 1
54 1 11 LYS HA 1 11 LYS QG 2.241 . 2.869 2.375 2.293 2.438 . 0 0 "[ . 1]" 1
55 1 21 ARG HA 1 21 ARG HB2 2.250 . 2.883 2.576 2.387 3.022 0.139 1 0 "[ . 1]" 1
56 1 24 ARG H 1 24 ARG HB2 2.254 . 2.889 2.450 2.359 2.541 . 0 0 "[ . 1]" 1
57 1 24 ARG HB2 1 24 ARG QD 2.263 . 2.903 2.556 2.358 3.069 0.166 9 0 "[ . 1]" 1
58 1 13 PHE HB3 1 13 PHE QD 2.265 . 2.907 2.394 2.363 2.413 . 0 0 "[ . 1]" 1
59 1 3 PHE HB3 1 3 PHE QD 2.280 . 2.930 2.414 2.357 2.454 . 0 0 "[ . 1]" 1
60 1 23 LYS HA 1 23 LYS QB 2.282 . 2.933 2.411 2.360 2.461 . 0 0 "[ . 1]" 1
61 1 8 ORN HA 1 8 ORN HB2 2.282 . 2.933 2.408 2.348 2.447 . 0 0 "[ . 1]" 1
62 1 2 PRO HA 1 3 PHE H 2.282 . 2.933 2.235 2.144 2.359 . 0 0 "[ . 1]" 1
63 1 8 ORN HA 1 8 ORN HD3 2.292 . 2.949 2.009 1.962 2.057 . 0 0 "[ . 1]" 1
64 1 6 THR HA 1 6 THR MG 2.294 . 2.952 2.264 2.246 2.316 . 0 0 "[ . 1]" 1
65 1 19 LEU H 1 19 LEU QB 2.303 . 2.966 2.243 2.221 2.260 . 0 0 "[ . 1]" 1
66 1 8 ORN HB2 1 8 ORN HD2 2.305 . 2.969 3.102 2.526 3.477 0.508 4 1 "[ +. 1]" 1
67 1 18 GLU H 1 18 GLU QB 2.308 . 2.974 2.377 2.296 2.461 . 0 0 "[ . 1]" 1
68 1 19 LEU HA 1 19 LEU MD1 2.310 . 2.977 2.127 2.088 2.157 . 0 0 "[ . 1]" 1
69 1 25 THR HA 1 25 THR MG 2.310 . 2.977 2.450 2.205 3.188 0.211 8 0 "[ . 1]" 1
70 1 19 LEU HA 1 19 LEU QB 2.312 . 2.980 2.313 2.303 2.338 . 0 0 "[ . 1]" 1
71 1 19 LEU HA 1 22 HIS HB3 2.314 . 2.984 2.416 2.341 2.536 . 0 0 "[ . 1]" 1
72 1 21 ARG HA 1 21 ARG HB3 2.319 . 2.991 2.917 2.489 3.026 0.035 5 0 "[ . 1]" 1
73 1 10 GLY H 1 10 GLY QA 2.324 . 2.999 2.436 2.374 2.470 . 0 0 "[ . 1]" 1
74 1 20 GLN QB 1 20 GLN QG 2.326 . 3.002 2.059 1.996 2.088 . 0 0 "[ . 1]" 1
75 1 12 ARG QD 1 12 ARG HG3 2.331 . 3.010 2.348 2.321 2.388 . 0 0 "[ . 1]" 1
76 1 3 PHE HB2 1 13 PHE HB2 2.333 . 3.014 2.242 2.158 2.357 . 0 0 "[ . 1]" 1
77 1 7 TRP H 1 7 TRP HB3 2.338 . 3.021 2.690 2.568 2.816 . 0 0 "[ . 1]" 1
78 1 20 GLN H 1 20 GLN QB 2.341 . 3.026 2.286 2.223 2.442 . 0 0 "[ . 1]" 1
79 1 23 LYS H 1 23 LYS QB 2.343 . 3.029 2.341 2.195 2.401 . 0 0 "[ . 1]" 1
80 1 18 GLU H 1 19 LEU H 2.359 . 3.054 2.559 2.457 2.665 . 0 0 "[ . 1]" 1
81 1 17 ASP HA 1 17 ASP HB3 2.369 . 3.071 2.657 2.369 3.027 . 0 0 "[ . 1]" 1
82 1 13 PHE HA 1 13 PHE QD 2.369 . 3.071 2.886 2.833 2.964 . 0 0 "[ . 1]" 1
83 1 21 ARG HB2 1 21 ARG HD2 2.369 . 3.071 2.804 2.379 3.693 0.622 1 2 "[+ - . 1]" 1
84 1 7 TRP H 1 7 TRP HB2 2.375 . 3.080 2.604 2.390 2.783 . 0 0 "[ . 1]" 1
85 1 17 ASP HA 1 17 ASP HB2 2.377 . 3.084 2.740 2.386 3.027 . 0 0 "[ . 1]" 1
86 1 18 GLU HA 1 18 GLU QB 2.380 . 3.088 2.394 2.352 2.422 . 0 0 "[ . 1]" 1
87 1 14 THR HB 1 14 THR MG 2.380 . 3.088 2.137 2.135 2.140 . 0 0 "[ . 1]" 1
88 1 21 ARG HD3 1 21 ARG QG 2.389 . 3.102 2.335 2.172 2.407 . 0 0 "[ . 1]" 1
89 1 13 PHE QD 1 19 LEU MD1 2.403 . 3.125 2.182 2.065 2.278 . 0 0 "[ . 1]" 1
90 1 13 PHE HA 1 13 PHE HB3 2.409 . 3.135 2.445 2.426 2.456 . 0 0 "[ . 1]" 1
91 1 24 ARG HA 1 24 ARG HG3 2.415 . 3.144 2.963 2.569 3.216 0.072 9 0 "[ . 1]" 1
92 1 22 HIS H 1 22 HIS HB2 2.419 . 3.150 2.675 2.642 2.777 . 0 0 "[ . 1]" 1
93 1 26 HIS H 1 26 HIS HB2 2.419 . 3.150 2.479 2.401 2.635 . 0 0 "[ . 1]" 1
94 1 25 THR H 1 25 THR MG 2.425 . 3.160 2.584 2.156 3.794 0.634 2 2 "[-+ . 1]" 1
95 1 2 PRO HA 1 2 PRO HB3 2.428 . 3.165 2.311 2.297 2.320 . 0 0 "[ . 1]" 1
96 1 5 CYS HA 1 5 CYS HB2 2.441 . 3.186 2.421 2.374 2.474 . 0 0 "[ . 1]" 1
97 1 8 ORN HB2 1 8 ORN HD3 2.445 . 3.192 2.832 2.699 2.942 . 0 0 "[ . 1]" 1
98 1 11 LYS H 1 11 LYS QB 2.445 . 3.192 2.352 2.237 2.433 . 0 0 "[ . 1]" 1
99 1 19 LEU QB 1 19 LEU MD2 2.451 . 3.202 2.096 2.087 2.101 . 0 0 "[ . 1]" 1
100 1 5 CYS HB2 1 19 LEU MD1 2.451 . 3.202 2.553 2.442 2.650 . 0 0 "[ . 1]" 1
101 1 23 LYS QB 1 24 ARG H 2.455 . 3.208 2.897 2.741 3.070 . 0 0 "[ . 1]" 1
102 1 17 ASP HA 1 20 GLN QB 2.455 . 3.208 2.524 2.233 2.746 . 0 0 "[ . 1]" 1
103 1 27 THR HB 1 27 THR MG 2.455 . 3.208 2.135 2.129 2.137 . 0 0 "[ . 1]" 1
104 1 19 LEU MD1 1 22 HIS HD2 2.462 . 3.220 2.883 2.728 3.048 . 0 0 "[ . 1]" 1
105 1 12 ARG HA 1 12 ARG HG3 2.465 . 3.225 3.208 2.968 3.711 0.486 7 0 "[ . 1]" 1
106 1 3 PHE HA 1 3 PHE QD 2.473 . 3.237 2.828 2.722 2.964 . 0 0 "[ . 1]" 1
107 1 1 ARG HA 1 2 PRO HD3 2.473 . 3.237 2.255 2.216 2.350 . 0 0 "[ . 1]" 1
108 1 5 CYS H 1 5 CYS HB3 2.476 . 3.242 2.415 2.330 2.489 . 0 0 "[ . 1]" 1
109 1 15 ARG HA 1 16 SER H 2.480 . 3.249 2.172 2.123 2.212 . 0 0 "[ . 1]" 1
110 1 9 CYS HA 1 9 CYS QB 2.487 . 3.260 2.332 2.312 2.367 . 0 0 "[ . 1]" 1
111 1 5 CYS HA 1 19 LEU MD1 2.487 . 3.260 2.219 1.995 2.660 . 0 0 "[ . 1]" 1
112 1 25 THR H 1 26 HIS H 2.495 . 3.273 2.366 2.263 2.493 . 0 0 "[ . 1]" 1
113 1 9 CYS QB 1 26 HIS HE1 2.495 . 3.273 2.489 2.365 2.566 . 0 0 "[ . 1]" 1
114 1 12 ARG QB 1 12 ARG QD 2.499 . 3.280 2.174 2.119 2.370 . 0 0 "[ . 1]" 1
115 1 22 HIS HB3 1 22 HIS HD2 2.503 . 3.286 2.775 2.726 2.810 . 0 0 "[ . 1]" 1
116 1 15 ARG HD3 1 15 ARG QG 2.507 . 3.293 2.276 2.168 2.376 . 0 0 "[ . 1]" 1
117 1 13 PHE H 1 13 PHE QD 2.511 . 3.299 2.751 2.552 2.872 . 0 0 "[ . 1]" 1
118 1 13 PHE HA 1 14 THR H 2.511 . 3.299 2.304 2.253 2.465 . 0 0 "[ . 1]" 1
119 1 22 HIS H 1 22 HIS HA 2.519 . 3.312 2.784 2.771 2.795 . 0 0 "[ . 1]" 1
120 1 21 ARG HB2 1 21 ARG HD3 2.519 . 3.312 2.978 2.484 3.653 0.341 2 0 "[ . 1]" 1
121 1 26 HIS HB2 1 26 HIS HD2 2.519 . 3.312 2.653 2.640 2.668 . 0 0 "[ . 1]" 1
122 1 12 ARG QD 1 12 ARG HG2 2.525 . 3.322 2.311 2.176 2.373 . 0 0 "[ . 1]" 1
123 1 3 PHE HB3 1 19 LEU MD2 2.527 . 3.325 1.949 1.905 2.038 . 0 0 "[ . 1]" 1
124 1 12 ARG H 1 12 ARG QB 2.532 . 3.333 2.546 2.415 2.823 . 0 0 "[ . 1]" 1
125 1 3 PHE HA 1 3 PHE HB3 2.541 . 3.348 2.485 2.465 2.495 . 0 0 "[ . 1]" 1
126 1 22 HIS HA 1 22 HIS HB2 2.545 . 3.354 2.381 2.349 2.403 . 0 0 "[ . 1]" 1
127 1 24 ARG QD 1 24 ARG HG2 2.545 . 3.354 2.323 2.168 2.397 . 0 0 "[ . 1]" 1
128 1 15 ARG HA 1 15 ARG QG 2.547 . 3.358 2.497 2.380 2.928 . 0 0 "[ . 1]" 1
129 1 13 PHE QE 1 19 LEU MD1 2.547 . 3.358 2.515 2.396 2.671 . 0 0 "[ . 1]" 1
130 1 4 NLE HA 1 4 NLE HB2 2.547 . 3.358 3.022 3.018 3.024 . 0 0 "[ . 1]" 1
131 1 16 SER HA 1 16 SER HB3 2.550 . 3.363 2.561 2.332 3.036 . 0 0 "[ . 1]" 1
132 1 28 GLY H 1 28 GLY HA2 2.553 . 3.368 2.754 2.402 2.934 . 0 0 "[ . 1]" 1
133 1 24 ARG H 1 24 ARG HA 2.556 . 3.372 2.831 2.808 2.855 . 0 0 "[ . 1]" 1
134 1 3 PHE QD 1 19 LEU MD2 2.556 . 3.373 2.772 2.587 2.951 . 0 0 "[ . 1]" 1
135 1 11 LYS HA 1 11 LYS QB 2.560 . 3.379 2.402 2.379 2.451 . 0 0 "[ . 1]" 1
136 1 5 CYS H 1 5 CYS HB2 2.562 . 3.382 2.662 2.593 2.753 . 0 0 "[ . 1]" 1
137 1 14 THR HA 1 14 THR MG 2.562 . 3.383 2.275 2.209 2.338 . 0 0 "[ . 1]" 1
138 1 13 PHE QD 1 18 GLU QB 2.564 . 3.386 2.483 2.262 2.904 . 0 0 "[ . 1]" 1
139 1 20 GLN QB 1 21 ARG H 2.566 . 3.389 2.436 2.336 2.545 . 0 0 "[ . 1]" 1
140 1 13 PHE QE 1 22 HIS HD2 2.568 . 3.392 3.482 3.150 3.719 0.327 2 0 "[ . 1]" 1
141 1 8 ORN HD2 1 8 ORN HG2 2.569 . 3.394 2.219 2.177 2.293 . 0 0 "[ . 1]" 1
142 1 27 THR HA 1 27 THR MG 2.574 . 3.402 2.482 2.270 3.218 . 0 0 "[ . 1]" 1
143 1 3 PHE H 1 13 PHE H 2.576 . 3.405 3.049 2.947 3.282 . 0 0 "[ . 1]" 1
144 1 13 PHE HB3 1 15 ARG H 2.577 . 3.407 2.492 2.380 2.692 . 0 0 "[ . 1]" 1
145 1 21 ARG HA 1 21 ARG QG 2.579 . 3.410 2.483 2.410 2.580 . 0 0 "[ . 1]" 1
146 1 20 GLN HA 1 23 LYS QB 2.579 . 3.411 2.489 2.373 2.600 . 0 0 "[ . 1]" 1
147 1 20 GLN H 1 20 GLN HA 2.582 . 3.415 2.807 2.780 2.826 . 0 0 "[ . 1]" 1
148 1 5 CYS HA 1 6 THR H 2.586 . 3.422 2.221 2.180 2.279 . 0 0 "[ . 1]" 1
149 1 22 HIS H 1 23 LYS H 2.591 . 3.430 2.762 2.711 2.807 . 0 0 "[ . 1]" 1
150 1 19 LEU H 1 20 GLN H 2.591 . 3.430 2.690 2.667 2.726 . 0 0 "[ . 1]" 1
151 1 13 PHE HB3 1 18 GLU QB 2.592 . 3.432 2.283 1.965 2.644 . 0 0 "[ . 1]" 1
152 1 7 TRP HA 1 7 TRP HB3 2.594 . 3.435 3.008 2.986 3.021 . 0 0 "[ . 1]" 1
153 1 7 TRP HA 1 7 TRP HB2 2.594 . 3.435 2.570 2.519 2.646 . 0 0 "[ . 1]" 1
154 1 25 THR H 1 25 THR HA 2.595 . 3.437 2.882 2.855 2.900 . 0 0 "[ . 1]" 1
155 1 7 TRP HB2 1 7 TRP HE3 2.598 . 3.442 2.477 2.406 2.556 . 0 0 "[ . 1]" 1
156 1 9 CYS HA 1 10 GLY H 2.602 . 3.448 2.190 2.141 2.222 . 0 0 "[ . 1]" 1
157 1 19 LEU QB 1 20 GLN H 2.610 . 3.462 2.547 2.456 2.660 . 0 0 "[ . 1]" 1
158 1 22 HIS HB3 1 23 LYS H 2.611 . 3.463 2.593 2.518 2.705 . 0 0 "[ . 1]" 1
159 1 19 LEU H 1 19 LEU HA 2.621 . 3.480 2.822 2.816 2.837 . 0 0 "[ . 1]" 1
160 1 18 GLU H 1 18 GLU HA 2.621 . 3.480 2.837 2.810 2.859 . 0 0 "[ . 1]" 1
161 1 23 LYS H 1 23 LYS HA 2.622 . 3.482 2.788 2.765 2.807 . 0 0 "[ . 1]" 1
162 1 19 LEU QB 1 19 LEU MD1 2.625 . 3.486 2.320 2.292 2.340 . 0 0 "[ . 1]" 1
163 1 3 PHE HB3 1 19 LEU QB 2.629 . 3.493 2.296 2.126 2.546 . 0 0 "[ . 1]" 1
164 1 11 LYS H 1 11 LYS QG 2.630 . 3.494 2.736 2.329 4.001 0.507 8 1 "[ . + 1]" 1
165 1 13 PHE H 1 13 PHE HB2 2.631 . 3.496 2.650 2.571 2.726 . 0 0 "[ . 1]" 1
166 1 13 PHE HA 1 13 PHE HB2 2.636 . 3.505 3.027 3.023 3.029 . 0 0 "[ . 1]" 1
167 1 5 CYS HA 1 5 CYS HB3 2.638 . 3.508 3.022 3.013 3.031 . 0 0 "[ . 1]" 1
168 1 8 ORN HD3 1 8 ORN HG2 2.639 . 3.510 2.373 2.322 2.431 . 0 0 "[ . 1]" 1
169 1 13 PHE QD 1 19 LEU QB 2.642 . 3.514 2.639 2.516 2.795 . 0 0 "[ . 1]" 1
170 1 26 HIS HA 1 26 HIS HB3 2.643 . 3.516 2.488 2.403 2.538 . 0 0 "[ . 1]" 1
171 1 3 PHE H 1 3 PHE HB2 2.644 . 3.518 2.445 2.423 2.467 . 0 0 "[ . 1]" 1
172 1 12 ARG HA 1 12 ARG QB 2.647 . 3.523 2.334 2.176 2.397 . 0 0 "[ . 1]" 1
173 1 19 LEU MD1 1 22 HIS HB3 2.651 . 3.529 2.817 2.707 2.987 . 0 0 "[ . 1]" 1
174 1 13 PHE HZ 1 22 HIS HB2 2.652 . 3.531 2.537 2.277 2.708 . 0 0 "[ . 1]" 1
175 1 18 GLU QB 1 19 LEU H 2.652 . 3.531 2.559 2.364 2.759 . 0 0 "[ . 1]" 1
176 1 24 ARG H 1 25 THR H 2.653 . 3.533 2.660 2.580 2.703 . 0 0 "[ . 1]" 1
177 1 3 PHE QE 1 15 ARG HA 2.653 . 3.533 2.998 2.779 3.294 . 0 0 "[ . 1]" 1
178 1 21 ARG H 1 21 ARG HA 2.653 . 3.533 2.787 2.754 2.822 . 0 0 "[ . 1]" 1
179 1 15 ARG HA 1 15 ARG QB 2.654 . 3.534 2.374 2.335 2.428 . 0 0 "[ . 1]" 1
180 1 2 PRO HD2 1 2 PRO HG2 2.658 . 3.541 2.293 2.277 2.303 . 0 0 "[ . 1]" 1
181 1 20 GLN H 1 21 ARG H 2.659 . 3.543 2.719 2.638 2.852 . 0 0 "[ . 1]" 1
182 1 2 PRO HB2 1 3 PHE H 2.663 . 3.549 3.028 2.622 3.401 . 0 0 "[ . 1]" 1
183 1 6 THR HA 1 7 TRP H 2.664 . 3.551 2.804 2.580 3.057 . 0 0 "[ . 1]" 1
184 1 24 ARG QD 1 24 ARG HG3 2.672 . 3.564 2.271 2.173 2.344 . 0 0 "[ . 1]" 1
185 1 23 LYS H 1 24 ARG H 2.672 . 3.565 2.698 2.643 2.750 . 0 0 "[ . 1]" 1
186 1 18 GLU H 1 18 GLU HG2 2.674 . 3.567 2.851 2.332 3.506 . 0 0 "[ . 1]" 1
187 1 27 THR HA 1 28 GLY H 2.674 . 3.568 2.643 2.163 3.533 . 0 0 "[ . 1]" 1
188 1 12 ARG H 1 12 ARG HG3 2.677 . 3.573 2.793 2.618 3.094 . 0 0 "[ . 1]" 1
189 1 8 ORN HA 1 8 ORN HG2 2.677 . 3.573 2.826 2.709 2.964 . 0 0 "[ . 1]" 1
190 1 26 HIS H 1 27 THR H 2.682 . 3.581 2.322 2.213 2.465 . 0 0 "[ . 1]" 1
191 1 28 GLY H 1 28 GLY HA3 2.683 . 3.583 2.586 2.297 2.949 . 0 0 "[ . 1]" 1
192 1 13 PHE QD 1 19 LEU HA 2.690 . 3.594 3.006 2.926 3.149 . 0 0 "[ . 1]" 1
193 1 23 LYS H 1 23 LYS QG 2.696 . 3.605 2.569 2.312 4.008 0.403 3 0 "[ . 1]" 1
194 1 2 PRO HD2 1 2 PRO HG3 2.702 . 3.615 2.744 2.715 2.797 . 0 0 "[ . 1]" 1
195 1 18 GLU HA 1 18 GLU HG2 2.703 . 3.616 2.749 2.412 3.012 . 0 0 "[ . 1]" 1
196 1 5 CYS HB3 1 11 LYS H 2.706 . 3.622 2.240 2.096 2.340 . 0 0 "[ . 1]" 1
197 1 29 GLU H 1 29 GLU HA 2.709 . 3.626 2.836 2.266 2.944 . 0 0 "[ . 1]" 1
198 1 20 GLN QG 1 23 LYS QB 2.713 . 3.633 3.947 3.428 4.794 1.161 9 3 "[ *- +1]" 1
199 1 17 ASP H 1 17 ASP HB3 2.715 . 3.636 3.081 2.483 3.601 . 0 0 "[ . 1]" 1
200 1 11 LYS QB 1 13 PHE QE 2.721 . 3.647 2.667 2.329 3.024 . 0 0 "[ . 1]" 1
201 1 12 ARG HA 1 13 PHE QD 2.722 . 3.648 3.412 3.234 3.544 . 0 0 "[ . 1]" 1
202 1 11 LYS QG 1 12 ARG H 2.722 . 3.648 3.696 2.708 4.092 0.444 3 0 "[ . 1]" 1
203 1 4 NLE H 1 4 NLE HB3 2.724 . 3.652 2.792 2.717 2.903 . 0 0 "[ . 1]" 1
204 1 1 ARG HA 1 2 PRO HD2 2.725 . 3.653 2.302 2.183 2.423 . 0 0 "[ . 1]" 1
205 1 26 HIS H 1 26 HIS HA 2.731 . 3.663 2.900 2.875 2.922 . 0 0 "[ . 1]" 1
206 1 10 GLY H 1 11 LYS H 2.732 . 3.665 2.797 2.470 3.097 . 0 0 "[ . 1]" 1
207 1 9 CYS QB 1 10 GLY H 2.733 . 3.666 3.784 3.678 3.871 0.205 7 0 "[ . 1]" 1
208 1 3 PHE H 1 3 PHE QD 2.733 . 3.667 2.505 2.349 2.657 . 0 0 "[ . 1]" 1
209 1 11 LYS QB 1 22 HIS HE1 2.735 . 3.670 3.466 2.941 3.962 0.292 6 0 "[ . 1]" 1
210 1 29 GLU H 1 29 GLU HB2 2.737 . 3.673 2.911 2.379 3.616 . 0 0 "[ . 1]" 1
211 1 4 NLE H 1 4 NLE HB2 2.737 . 3.673 2.515 2.443 2.576 . 0 0 "[ . 1]" 1
212 1 7 TRP HB3 1 7 TRP HD1 2.745 . 3.687 2.734 2.665 2.819 . 0 0 "[ . 1]" 1
213 1 26 HIS HA 1 27 THR H 2.748 . 3.692 3.505 3.313 3.567 . 0 0 "[ . 1]" 1
214 1 2 PRO HD3 1 2 PRO HG3 2.751 . 3.697 2.296 2.281 2.306 . 0 0 "[ . 1]" 1
215 1 11 LYS QD 1 22 HIS HE1 2.753 . 3.700 2.479 2.084 3.058 . 0 0 "[ . 1]" 1
216 1 5 CYS HB3 1 22 HIS HD2 2.761 . 3.714 4.246 4.033 4.464 0.750 9 4 "[* . - +*]" 1
217 1 1 ARG QB 1 1 ARG QD 2.764 . 3.719 2.259 2.120 2.721 . 0 0 "[ . 1]" 1
218 1 3 PHE HB2 1 19 LEU MD2 2.764 . 3.719 3.317 3.168 3.457 . 0 0 "[ . 1]" 1
219 1 17 ASP H 1 17 ASP HA 2.769 . 3.727 2.821 2.786 2.841 . 0 0 "[ . 1]" 1
220 1 22 HIS HD2 1 23 LYS HA 2.769 . 3.727 2.965 2.821 3.190 . 0 0 "[ . 1]" 1
221 1 24 ARG HA 1 24 ARG HG2 2.770 . 3.729 2.588 2.408 3.228 . 0 0 "[ . 1]" 1
222 1 13 PHE H 1 13 PHE HA 2.771 . 3.731 2.945 2.940 2.948 . 0 0 "[ . 1]" 1
223 1 23 LYS HA 1 23 LYS QG 2.778 . 3.743 2.610 2.315 2.979 . 0 0 "[ . 1]" 1
224 1 3 PHE HB3 1 13 PHE HB2 2.781 . 3.748 3.396 3.155 3.551 . 0 0 "[ . 1]" 1
225 1 3 PHE QE 1 16 SER HB3 2.783 . 3.751 3.204 2.385 4.249 0.498 9 0 "[ . 1]" 1
226 1 8 ORN HA 1 8 ORN HD2 2.786 . 3.756 3.472 3.215 3.639 . 0 0 "[ . 1]" 1
227 1 14 THR H 1 15 ARG H 2.786 . 3.756 2.315 2.177 2.385 . 0 0 "[ . 1]" 1
228 1 4 NLE HA 1 4 NLE HG2 2.790 . 3.763 2.463 2.417 2.522 . 0 0 "[ . 1]" 1
229 1 2 PRO HG3 1 12 ARG QD 2.793 . 3.768 3.124 2.769 3.503 . 0 0 "[ . 1]" 1
230 1 11 LYS H 1 11 LYS QD 2.796 . 3.773 4.028 3.817 4.359 0.586 8 2 "[ . -+ 1]" 1
231 1 15 ARG H 1 18 GLU QB 2.802 . 3.783 2.973 2.761 3.155 . 0 0 "[ . 1]" 1
232 1 3 PHE HA 1 3 PHE HB2 2.805 . 3.789 3.028 3.024 3.029 . 0 0 "[ . 1]" 1
233 1 3 PHE HB2 1 19 LEU QB 2.805 . 3.789 2.789 2.678 2.934 . 0 0 "[ . 1]" 1
234 1 12 ARG HA 1 12 ARG HG2 2.806 . 3.790 2.807 2.511 3.810 0.020 3 0 "[ . 1]" 1
235 1 3 PHE QD 1 14 THR HA 2.816 . 3.807 3.015 2.729 3.463 . 0 0 "[ . 1]" 1
236 1 24 ARG H 1 24 ARG HG2 2.825 . 3.823 3.703 3.269 4.477 0.654 2 2 "[-+ . 1]" 1
237 1 17 ASP H 1 18 GLU H 2.829 . 3.829 2.599 2.511 2.718 . 0 0 "[ . 1]" 1
238 1 22 HIS HA 1 22 HIS HB3 2.830 . 3.831 3.019 3.008 3.027 . 0 0 "[ . 1]" 1
239 1 3 PHE QE 1 16 SER HB2 2.834 . 3.838 3.606 2.562 4.762 0.924 9 1 "[ . +1]" 1
240 1 12 ARG H 1 12 ARG HA 2.836 . 3.842 2.936 2.929 2.944 . 0 0 "[ . 1]" 1
241 1 5 CYS HB3 1 13 PHE QE 2.837 . 3.843 3.717 3.538 3.908 0.065 9 0 "[ . 1]" 1
242 1 26 HIS H 1 26 HIS HB3 2.838 . 3.845 3.641 3.619 3.683 . 0 0 "[ . 1]" 1
243 1 18 GLU H 1 18 GLU HG3 2.839 . 3.847 3.173 2.195 3.867 0.020 8 0 "[ . 1]" 1
244 1 7 TRP HA 1 7 TRP HE3 2.849 . 3.863 3.487 3.225 3.806 . 0 0 "[ . 1]" 1
245 1 4 NLE HA 1 4 NLE HB3 2.852 . 3.869 2.475 2.441 2.502 . 0 0 "[ . 1]" 1
246 1 7 TRP HB3 1 7 TRP HE3 2.855 . 3.874 4.028 3.946 4.100 0.226 5 0 "[ . 1]" 1
247 1 15 ARG H 1 15 ARG HA 2.858 . 3.879 2.937 2.929 2.945 . 0 0 "[ . 1]" 1
248 1 11 LYS QB 1 13 PHE HZ 2.861 . 3.884 2.692 2.503 2.909 . 0 0 "[ . 1]" 1
249 1 27 THR H 1 27 THR MG 2.863 . 3.887 2.975 2.489 3.851 . 0 0 "[ . 1]" 1
250 1 13 PHE HB3 1 14 THR H 2.865 . 3.891 2.732 2.385 2.894 . 0 0 "[ . 1]" 1
251 1 15 ARG QB 1 15 ARG HD2 2.869 . 3.898 2.756 2.351 3.300 . 0 0 "[ . 1]" 1
252 1 13 PHE HB3 1 18 GLU HG3 2.873 . 3.905 4.040 3.273 4.858 0.953 1 1 "[+ . 1]" 1
253 1 1 ARG QB 1 2 PRO HD2 2.873 . 3.905 2.746 2.327 3.625 . 0 0 "[ . 1]" 1
254 1 26 HIS HA 1 26 HIS HB2 2.873 . 3.905 3.025 3.021 3.031 . 0 0 "[ . 1]" 1
255 1 3 PHE QD 1 16 SER HA 2.876 . 3.910 3.230 3.079 3.387 . 0 0 "[ . 1]" 1
256 1 30 LYS HA 1 30 LYS HB2 2.884 . 3.923 2.865 2.469 3.028 . 0 0 "[ . 1]" 1
257 1 4 NLE H 1 4 NLE HA 2.890 . 3.934 2.924 2.916 2.933 . 0 0 "[ . 1]" 1
258 1 17 ASP H 1 17 ASP HB2 2.891 . 3.936 2.711 2.360 3.602 . 0 0 "[ . 1]" 1
259 1 18 GLU HA 1 21 ARG HB2 2.895 . 3.942 3.176 2.560 4.012 0.070 9 0 "[ . 1]" 1
260 1 13 PHE QE 1 22 HIS HB3 2.899 . 3.950 3.240 3.121 3.422 . 0 0 "[ . 1]" 1
261 1 7 TRP HB2 1 26 HIS HD2 2.908 . 3.965 3.578 3.211 3.851 . 0 0 "[ . 1]" 1
262 1 26 HIS HB3 1 26 HIS HD2 2.915 . 3.977 3.707 3.664 3.736 . 0 0 "[ . 1]" 1
263 1 3 PHE QD 1 15 ARG HA 2.917 . 3.981 3.432 3.275 3.613 . 0 0 "[ . 1]" 1
264 1 5 CYS H 1 5 CYS HA 2.917 . 3.981 2.837 2.812 2.864 . 0 0 "[ . 1]" 1
265 1 2 PRO HA 1 3 PHE QD 2.918 . 3.983 3.689 3.507 3.843 . 0 0 "[ . 1]" 1
266 1 3 PHE H 1 3 PHE HA 2.919 . 3.984 2.909 2.888 2.927 . 0 0 "[ . 1]" 1
267 1 13 PHE HB2 1 15 ARG H 2.921 . 3.987 3.268 3.062 3.561 . 0 0 "[ . 1]" 1
268 1 7 TRP HA 1 7 TRP HD1 2.922 . 3.989 3.856 3.559 4.058 0.069 4 0 "[ . 1]" 1
269 1 28 GLY HA3 1 29 GLU H 2.922 . 3.989 2.971 2.316 3.540 . 0 0 "[ . 1]" 1
270 1 23 LYS HA 1 23 LYS QD 2.923 . 3.991 2.865 2.022 3.969 . 0 0 "[ . 1]" 1
271 1 14 THR HB 1 15 ARG H 2.929 . 4.001 3.609 3.000 4.179 0.178 3 0 "[ . 1]" 1
272 1 4 NLE HG2 1 5 CYS H 2.931 . 4.005 2.680 2.574 2.780 . 0 0 "[ . 1]" 1
273 1 4 NLE HA 1 13 PHE QD 2.937 . 4.015 3.601 3.440 3.840 . 0 0 "[ . 1]" 1
274 1 11 LYS QD 1 13 PHE QE 2.939 . 4.018 3.564 3.236 3.790 . 0 0 "[ . 1]" 1
275 1 25 THR H 1 25 THR HB 2.939 . 4.018 3.368 2.509 3.682 . 0 0 "[ . 1]" 1
276 1 2 PRO HD3 1 2 PRO HG2 2.940 . 4.020 2.971 2.943 2.985 . 0 0 "[ . 1]" 1
277 1 7 TRP HB2 1 7 TRP HD1 2.941 . 4.022 3.843 3.808 3.875 . 0 0 "[ . 1]" 1
278 1 12 ARG QB 1 13 PHE H 2.946 . 4.031 2.976 2.703 3.237 . 0 0 "[ . 1]" 1
279 1 17 ASP HA 1 20 GLN H 2.950 . 4.038 3.380 3.232 3.567 . 0 0 "[ . 1]" 1
280 1 28 GLY HA2 1 29 GLU H 2.956 . 4.048 2.756 2.184 3.509 . 0 0 "[ . 1]" 1
281 1 16 SER H 1 16 SER HA 2.961 . 4.057 2.815 2.781 2.833 . 0 0 "[ . 1]" 1
282 1 15 ARG QB 1 15 ARG HD3 2.962 . 4.059 2.801 2.357 3.298 . 0 0 "[ . 1]" 1
283 1 13 PHE QE 1 19 LEU HA 2.966 . 4.066 3.263 3.111 3.425 . 0 0 "[ . 1]" 1
284 1 29 GLU HA 1 29 GLU HB2 2.969 . 4.071 2.558 2.444 3.026 . 0 0 "[ . 1]" 1
285 1 3 PHE HB3 1 4 NLE H 2.974 . 4.080 3.932 3.655 4.072 . 0 0 "[ . 1]" 1
286 1 7 TRP HB3 1 26 HIS HD2 2.977 . 4.085 4.196 3.273 4.718 0.633 1 1 "[+ . 1]" 1
287 1 14 THR H 1 14 THR HB 2.980 . 4.090 3.028 2.595 3.602 . 0 0 "[ . 1]" 1
288 1 13 PHE HB2 1 19 LEU QB 2.981 . 4.092 2.584 2.402 2.784 . 0 0 "[ . 1]" 1
289 1 26 HIS HB2 1 27 THR H 2.982 . 4.094 2.608 2.314 3.173 . 0 0 "[ . 1]" 1
290 1 16 SER H 1 16 SER HB2 2.984 . 4.097 3.147 2.532 3.549 . 0 0 "[ . 1]" 1
291 1 10 GLY QA 1 11 LYS H 2.985 . 4.099 2.598 2.497 2.689 . 0 0 "[ . 1]" 1
292 1 20 GLN HA 1 23 LYS H 2.986 . 4.101 3.328 3.200 3.437 . 0 0 "[ . 1]" 1
293 1 19 LEU HG 1 20 GLN HA 2.989 . 4.106 3.532 3.328 3.743 . 0 0 "[ . 1]" 1
294 1 15 ARG QB 1 18 GLU H 3.000 . 4.125 2.573 2.307 2.875 . 0 0 "[ . 1]" 1
295 1 5 CYS HB3 1 11 LYS QB 3.003 . 4.130 3.364 3.134 3.509 . 0 0 "[ . 1]" 1
296 1 12 ARG H 1 12 ARG HG2 3.007 . 4.138 3.510 2.208 3.951 . 0 0 "[ . 1]" 1
297 1 22 HIS HD2 1 26 HIS HD2 3.007 . 4.138 3.185 2.986 3.485 . 0 0 "[ . 1]" 1
298 1 15 ARG H 1 15 ARG QG 3.009 . 4.141 3.004 2.842 3.120 . 0 0 "[ . 1]" 1
299 1 27 THR H 1 28 GLY H 3.009 . 4.141 3.444 2.502 4.357 0.216 1 0 "[ . 1]" 1
300 1 3 PHE HA 1 19 LEU MD2 3.012 . 4.146 3.038 2.785 3.277 . 0 0 "[ . 1]" 1
301 1 5 CYS HB3 1 19 LEU MD1 3.019 . 4.158 3.781 3.670 3.879 . 0 0 "[ . 1]" 1
302 1 12 ARG HE 1 12 ARG HG3 3.033 . 4.183 2.680 2.442 3.284 . 0 0 "[ . 1]" 1
303 1 16 SER H 1 16 SER HB3 3.034 . 4.185 2.781 2.496 3.572 . 0 0 "[ . 1]" 1
304 1 7 TRP HE3 1 26 HIS HD2 3.050 . 4.212 4.053 3.797 4.681 0.469 3 0 "[ . 1]" 1
305 1 7 TRP H 1 9 CYS QB 3.050 . 4.212 3.416 2.969 3.890 . 0 0 "[ . 1]" 1
306 1 11 LYS QD 1 13 PHE HZ 3.054 . 4.220 2.744 2.264 3.046 . 0 0 "[ . 1]" 1
307 1 29 GLU H 1 29 GLU HB3 3.056 . 4.223 2.878 2.550 3.627 . 0 0 "[ . 1]" 1
308 1 13 PHE H 1 13 PHE HB3 3.058 . 4.227 3.770 3.720 3.812 . 0 0 "[ . 1]" 1
309 1 15 ARG QB 1 17 ASP H 3.058 . 4.227 2.853 2.626 3.113 . 0 0 "[ . 1]" 1
310 1 6 THR H 1 7 TRP H 3.059 . 4.229 2.726 2.449 2.903 . 0 0 "[ . 1]" 1
311 1 26 HIS H 1 26 HIS HD2 3.067 . 4.243 3.362 3.236 3.596 . 0 0 "[ . 1]" 1
312 1 14 THR H 1 14 THR MG 3.071 . 4.250 3.444 2.770 3.806 . 0 0 "[ . 1]" 1
313 1 17 ASP HB2 1 18 GLU H 3.071 . 4.250 3.345 2.524 4.009 . 0 0 "[ . 1]" 1
314 1 21 ARG HA 1 24 ARG H 3.071 . 4.250 3.540 3.200 3.686 . 0 0 "[ . 1]" 1
315 1 3 PHE H 1 3 PHE HB3 3.071 . 4.250 3.621 3.599 3.641 . 0 0 "[ . 1]" 1
316 1 5 CYS H 1 12 ARG HA 3.072 . 4.252 3.362 2.940 3.644 . 0 0 "[ . 1]" 1
317 1 16 SER HA 1 19 LEU H 3.074 . 4.255 3.228 3.110 3.389 . 0 0 "[ . 1]" 1
318 1 22 HIS HD2 1 23 LYS QG 3.081 . 4.267 3.126 2.514 5.234 0.967 3 1 "[ + . 1]" 1
319 1 13 PHE HZ 1 22 HIS HD2 3.096 . 4.294 4.297 4.000 4.654 0.360 2 0 "[ . 1]" 1
320 1 23 LYS HA 1 24 ARG H 3.102 . 4.305 3.472 3.441 3.503 . 0 0 "[ . 1]" 1
321 1 1 ARG QD 1 1 ARG HG2 3.103 . 4.307 2.317 2.173 2.381 . 0 0 "[ . 1]" 1
322 1 5 CYS HB2 1 11 LYS H 3.103 . 4.307 3.582 3.337 3.772 . 0 0 "[ . 1]" 1
323 1 27 THR H 1 27 THR HB 3.105 . 4.310 3.325 2.607 4.056 . 0 0 "[ . 1]" 1
324 1 18 GLU HA 1 19 LEU H 3.107 . 4.314 3.535 3.514 3.551 . 0 0 "[ . 1]" 1
325 1 15 ARG H 1 15 ARG QB 3.111 . 4.321 2.654 2.475 2.768 . 0 0 "[ . 1]" 1
326 1 21 ARG HA 1 24 ARG QD 3.112 . 4.323 2.912 2.286 3.802 . 0 0 "[ . 1]" 1
327 1 13 PHE HZ 1 22 HIS HB3 3.118 . 4.333 3.390 3.233 3.675 . 0 0 "[ . 1]" 1
328 1 16 SER H 1 17 ASP H 3.120 . 4.337 2.626 2.558 2.730 . 0 0 "[ . 1]" 1
329 1 14 THR HA 1 15 ARG H 3.122 . 4.340 3.334 3.243 3.467 . 0 0 "[ . 1]" 1
330 1 11 LYS QB 1 12 ARG H 3.129 . 4.353 3.066 2.752 3.742 . 0 0 "[ . 1]" 1
331 1 19 LEU QB 1 19 LEU HG 3.139 . 4.371 2.365 2.352 2.386 . 0 0 "[ . 1]" 1
332 1 16 SER HA 1 19 LEU QB 3.145 . 4.381 2.557 2.422 2.678 . 0 0 "[ . 1]" 1
333 1 6 THR H 1 6 THR MG 3.147 . 4.385 3.186 2.879 3.982 . 0 0 "[ . 1]" 1
334 1 29 GLU H 1 29 GLU QG 3.159 . 4.406 3.690 1.986 4.126 . 0 0 "[ . 1]" 1
335 1 17 ASP HA 1 18 GLU H 3.165 . 4.417 3.496 3.477 3.520 . 0 0 "[ . 1]" 1
336 1 16 SER HB2 1 17 ASP H 3.165 . 4.417 3.634 2.797 4.003 . 0 0 "[ . 1]" 1
337 1 25 THR HA 1 26 HIS H 3.171 . 4.428 3.475 3.441 3.509 . 0 0 "[ . 1]" 1
338 1 4 NLE HE1 1 10 GLY QA 3.175 . 4.435 3.216 2.561 4.611 0.176 4 0 "[ . 1]" 1
339 1 6 THR H 1 10 GLY QA 3.177 . 4.439 4.586 4.241 5.006 0.567 3 1 "[ + . 1]" 1
340 1 30 LYS H 1 30 LYS HB2 3.184 . 4.451 2.673 2.430 3.106 . 0 0 "[ . 1]" 1
341 1 4 NLE HA 1 19 LEU MD1 3.186 . 4.455 3.548 3.317 3.776 . 0 0 "[ . 1]" 1
342 1 23 LYS HA 1 26 HIS H 3.188 . 4.458 3.244 3.098 3.613 . 0 0 "[ . 1]" 1
343 1 3 PHE QE 1 16 SER HA 3.188 . 4.458 3.903 3.703 4.038 . 0 0 "[ . 1]" 1
344 1 15 ARG QB 1 16 SER H 3.190 . 4.462 2.982 2.780 3.098 . 0 0 "[ . 1]" 1
345 1 3 PHE QD 1 16 SER HB3 3.201 . 4.482 3.901 3.232 5.034 0.552 7 1 "[ . + 1]" 1
346 1 13 PHE HB2 1 13 PHE QE 3.201 . 4.482 4.388 4.377 4.400 . 0 0 "[ . 1]" 1
347 1 23 LYS HA 1 25 THR H 3.215 . 4.507 3.555 3.312 3.786 . 0 0 "[ . 1]" 1
348 1 19 LEU HG 1 20 GLN H 3.229 . 4.532 3.535 3.418 3.767 . 0 0 "[ . 1]" 1
349 1 27 THR HB 1 28 GLY H 3.231 . 4.536 4.058 2.724 4.423 . 0 0 "[ . 1]" 1
350 1 24 ARG HA 1 27 THR H 3.233 . 4.540 3.124 2.896 3.345 . 0 0 "[ . 1]" 1
351 1 19 LEU HA 1 22 HIS HD2 3.236 . 4.545 4.318 4.171 4.461 . 0 0 "[ . 1]" 1
352 1 13 PHE HB3 1 19 LEU H 3.240 . 4.553 3.644 3.528 3.769 . 0 0 "[ . 1]" 1
353 1 22 HIS HA 1 23 LYS H 3.250 . 4.571 3.547 3.521 3.558 . 0 0 "[ . 1]" 1
354 1 13 PHE HA 1 15 ARG H 3.263 . 4.594 3.823 3.702 4.169 . 0 0 "[ . 1]" 1
355 1 5 CYS HA 1 6 THR MG 3.278 . 4.621 3.989 3.709 5.455 0.834 1 1 "[+ . 1]" 1
356 1 5 CYS HB3 1 6 THR H 3.281 . 4.627 4.070 3.935 4.199 . 0 0 "[ . 1]" 1
357 1 5 CYS HA 1 22 HIS HD2 3.281 . 4.627 4.429 4.049 4.790 0.163 1 0 "[ . 1]" 1
358 1 15 ARG QG 1 18 GLU H 3.289 . 4.641 4.649 4.378 4.977 0.336 4 0 "[ . 1]" 1
359 1 4 NLE HA 1 13 PHE H 3.289 . 4.641 3.228 3.045 3.494 . 0 0 "[ . 1]" 1
360 1 11 LYS QG 1 22 HIS HE1 3.294 . 4.651 3.688 3.233 4.725 0.074 8 0 "[ . 1]" 1
361 1 7 TRP HD1 1 26 HIS HB3 3.300 . 4.661 4.827 4.223 5.421 0.760 1 1 "[+ . 1]" 1
362 1 23 LYS QB 1 26 HIS HD2 3.308 . 4.676 3.974 3.578 4.504 . 0 0 "[ . 1]" 1
363 1 22 HIS HD2 1 23 LYS H 3.317 . 4.692 3.288 3.181 3.394 . 0 0 "[ . 1]" 1
364 1 19 LEU HA 1 20 GLN H 3.317 . 4.692 3.550 3.533 3.562 . 0 0 "[ . 1]" 1
365 1 22 HIS HD2 1 23 LYS QB 3.319 . 4.696 4.260 3.733 4.550 . 0 0 "[ . 1]" 1
366 1 22 HIS HD2 1 23 LYS QD 3.331 . 4.718 3.759 2.351 4.998 0.280 2 0 "[ . 1]" 1
367 1 5 CYS H 1 13 PHE QE 3.337 . 4.729 3.491 3.303 3.687 . 0 0 "[ . 1]" 1
368 1 3 PHE HB3 1 3 PHE QE 3.343 . 4.740 4.407 4.387 4.417 . 0 0 "[ . 1]" 1
369 1 7 TRP HD1 1 26 HIS HE1 3.343 . 4.740 3.726 3.469 3.940 . 0 0 "[ . 1]" 1
370 1 23 LYS QG 1 26 HIS HD2 3.346 . 4.745 3.663 2.725 4.532 . 0 0 "[ . 1]" 1
371 1 5 CYS H 1 19 LEU MD1 3.358 . 4.768 3.006 2.894 3.176 . 0 0 "[ . 1]" 1
372 1 19 LEU MD2 1 20 GLN H 3.358 . 4.768 4.192 4.086 4.368 . 0 0 "[ . 1]" 1
373 1 7 TRP H 1 7 TRP HD1 3.361 . 4.773 5.044 4.941 5.165 0.392 2 0 "[ . 1]" 1
374 1 17 ASP HB3 1 18 GLU H 3.361 . 4.773 3.477 2.722 4.090 . 0 0 "[ . 1]" 1
375 1 24 ARG HA 1 25 THR H 3.368 . 4.786 3.396 3.317 3.475 . 0 0 "[ . 1]" 1
376 1 12 ARG HA 1 13 PHE QE 3.371 . 4.791 4.486 4.207 4.668 . 0 0 "[ . 1]" 1
377 1 13 PHE HA 1 13 PHE QE 3.371 . 4.791 4.659 4.615 4.693 . 0 0 "[ . 1]" 1
378 1 22 HIS HE1 1 25 THR MG 3.381 . 4.809 4.797 3.481 5.680 0.871 1 2 "[+ . -1]" 1
379 1 24 ARG HA 1 26 HIS H 3.394 . 4.834 3.905 3.771 4.005 . 0 0 "[ . 1]" 1
380 1 13 PHE HZ 1 22 HIS HE1 3.411 . 4.865 3.859 3.624 4.149 . 0 0 "[ . 1]" 1
381 1 23 LYS QD 1 26 HIS HD2 3.411 . 4.865 3.381 2.122 5.194 0.329 2 0 "[ . 1]" 1
382 1 19 LEU H 1 19 LEU MD1 3.414 . 4.871 4.167 4.129 4.187 . 0 0 "[ . 1]" 1
383 1 13 PHE HB2 1 19 LEU H 3.418 . 4.878 3.466 3.317 3.587 . 0 0 "[ . 1]" 1
384 1 3 PHE QE 1 16 SER H 3.432 . 4.904 3.417 3.248 3.556 . 0 0 "[ . 1]" 1
385 1 2 PRO HB3 1 3 PHE H 3.447 . 4.932 3.736 3.506 3.979 . 0 0 "[ . 1]" 1
386 1 1 ARG QB 1 2 PRO HD3 3.454 . 4.945 3.774 3.488 4.120 . 0 0 "[ . 1]" 1
387 1 17 ASP HA 1 21 ARG H 3.466 . 4.967 3.818 3.613 4.024 . 0 0 "[ . 1]" 1
388 1 7 TRP HB2 1 26 HIS HE1 3.477 . 4.989 4.423 4.082 5.137 0.148 3 0 "[ . 1]" 1
389 1 14 THR HB 1 15 ARG QG 3.485 . 5.004 2.954 2.473 3.452 . 0 0 "[ . 1]" 1
390 1 13 PHE HB2 1 19 LEU MD1 3.485 . 5.004 3.781 3.588 3.989 . 0 0 "[ . 1]" 1
391 1 5 CYS HB3 1 10 GLY H 3.494 . 5.020 4.212 3.896 4.562 . 0 0 "[ . 1]" 1
392 1 16 SER HB3 1 17 ASP H 3.506 . 5.043 3.691 2.736 4.191 . 0 0 "[ . 1]" 1
393 1 27 THR MG 1 28 GLY H 3.515 . 5.059 3.959 3.441 4.364 . 0 0 "[ . 1]" 1
394 1 13 PHE QD 1 18 GLU HA 3.528 . 5.083 4.867 4.685 5.280 0.197 1 0 "[ . 1]" 1
395 1 7 TRP HD1 1 8 ORN HD3 3.536 . 5.099 4.044 3.744 4.259 . 0 0 "[ . 1]" 1
396 1 7 TRP HD1 1 9 CYS QB 3.536 . 5.099 3.600 3.157 4.047 . 0 0 "[ . 1]" 1
397 1 6 THR HA 1 9 CYS QB 3.569 . 5.161 5.574 4.913 6.252 1.091 3 4 "[ -+ . **]" 1
398 1 19 LEU H 1 19 LEU MD2 3.569 . 5.161 4.261 4.232 4.284 . 0 0 "[ . 1]" 1
399 1 25 THR HB 1 26 HIS H 3.598 . 5.216 3.778 3.114 4.002 . 0 0 "[ . 1]" 1
400 1 16 SER HA 1 20 GLN H 3.662 . 5.339 3.984 3.892 4.057 . 0 0 "[ . 1]" 1
401 1 16 SER HA 1 17 ASP H 3.713 . 5.437 3.511 3.499 3.535 . 0 0 "[ . 1]" 1
402 1 18 GLU H 1 20 GLN H 3.764 . 5.535 4.040 3.905 4.081 . 0 0 "[ . 1]" 1
403 1 2 PRO HA 1 2 PRO HG2 3.810 . 5.625 3.860 3.839 3.884 . 0 0 "[ . 1]" 1
404 1 17 ASP HA 1 19 LEU H 3.833 . 5.670 4.418 4.314 4.556 . 0 0 "[ . 1]" 1
405 1 22 HIS HE1 1 26 HIS HD2 3.888 . 5.778 5.342 5.077 5.513 . 0 0 "[ . 1]" 1
406 1 2 PRO HG3 1 12 ARG QB 4.023 . 6.046 4.135 3.661 4.804 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 28
_Distance_constraint_stats_list.Viol_count 64
_Distance_constraint_stats_list.Viol_total 102.074
_Distance_constraint_stats_list.Viol_max 0.432
_Distance_constraint_stats_list.Viol_rms 0.0881
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0365
_Distance_constraint_stats_list.Viol_average_violations_only 0.1595
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 PHE 0.081 0.046 6 0 "[ . 1]"
1 5 CYS 0.000 0.000 . 0 "[ . 1]"
1 7 TRP 0.339 0.229 3 0 "[ . 1]"
1 9 CYS 0.339 0.229 3 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 13 PHE 0.081 0.046 6 0 "[ . 1]"
1 15 ARG 2.149 0.313 9 0 "[ . 1]"
1 16 SER 0.000 0.000 . 0 "[ . 1]"
1 17 ASP 0.038 0.038 3 0 "[ . 1]"
1 18 GLU 0.000 0.000 . 0 "[ . 1]"
1 19 LEU 2.308 0.313 9 0 "[ . 1]"
1 20 GLN 3.071 0.432 7 0 "[ . 1]"
1 21 ARG 2.934 0.364 3 0 "[ . 1]"
1 22 HIS 0.000 0.000 . 0 "[ . 1]"
1 23 LYS 1.634 0.286 10 0 "[ . 1]"
1 24 ARG 5.967 0.432 7 0 "[ . 1]"
1 25 THR 0.000 0.000 . 0 "[ . 1]"
1 26 HIS 1.090 0.251 10 0 "[ . 1]"
1 27 THR 0.385 0.286 10 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 PHE H 1 13 PHE O 1.900 . 2.000 1.846 1.754 1.962 0.046 6 0 "[ . 1]" 2
2 1 3 PHE N 1 13 PHE O 2.900 2.700 3.100 2.773 2.707 2.858 . 0 0 "[ . 1]" 2
3 1 3 PHE O 1 13 PHE H 1.900 . 2.000 1.894 1.824 1.980 . 0 0 "[ . 1]" 2
4 1 3 PHE O 1 13 PHE N 2.900 2.700 3.100 2.779 2.699 2.822 0.001 10 0 "[ . 1]" 2
5 1 5 CYS H 1 11 LYS O 1.900 . 2.000 1.867 1.818 1.910 . 0 0 "[ . 1]" 2
6 1 5 CYS N 1 11 LYS O 2.900 2.700 3.100 2.837 2.776 2.880 . 0 0 "[ . 1]" 2
7 1 7 TRP O 1 9 CYS H 1.900 . 2.000 1.977 1.882 2.229 0.229 3 0 "[ . 1]" 2
8 1 7 TRP O 1 9 CYS N 2.900 2.700 3.100 2.821 2.759 2.918 . 0 0 "[ . 1]" 2
9 1 15 ARG O 1 19 LEU H 1.900 . 2.000 2.173 2.052 2.313 0.313 9 0 "[ . 1]" 2
10 1 15 ARG O 1 19 LEU N 2.900 2.700 3.100 3.099 2.982 3.258 0.158 9 0 "[ . 1]" 2
11 1 16 SER O 1 20 GLN H 1.900 . 2.000 1.887 1.826 1.973 . 0 0 "[ . 1]" 2
12 1 16 SER O 1 20 GLN N 2.900 2.700 3.100 2.838 2.743 2.935 . 0 0 "[ . 1]" 2
13 1 17 ASP O 1 21 ARG H 1.900 . 2.000 1.915 1.825 2.038 0.038 3 0 "[ . 1]" 2
14 1 17 ASP O 1 21 ARG N 2.900 2.700 3.100 2.859 2.786 2.994 . 0 0 "[ . 1]" 2
15 1 18 GLU O 1 22 HIS H 1.900 . 2.000 1.900 1.851 1.956 . 0 0 "[ . 1]" 2
16 1 18 GLU O 1 22 HIS N 2.900 2.700 3.100 2.840 2.780 2.923 . 0 0 "[ . 1]" 2
17 1 19 LEU O 1 23 LYS H 1.900 . 2.000 1.821 1.719 1.882 0.081 3 0 "[ . 1]" 2
18 1 19 LEU O 1 23 LYS N 2.900 2.700 3.100 2.752 2.643 2.811 0.057 3 0 "[ . 1]" 2
19 1 20 GLN O 1 24 ARG H 1.900 . 2.000 2.290 2.160 2.432 0.432 7 0 "[ . 1]" 2
20 1 20 GLN O 1 24 ARG N 2.900 2.700 3.100 3.056 2.942 3.212 0.112 7 0 "[ . 1]" 2
21 1 21 ARG O 1 24 ARG H 1.900 . 2.000 2.287 2.236 2.364 0.364 3 0 "[ . 1]" 2
22 1 21 ARG O 1 24 ARG N 2.900 2.700 3.100 3.039 2.857 3.117 0.017 3 0 "[ . 1]" 2
23 1 22 HIS O 1 25 THR H 1.900 . 2.000 1.903 1.849 1.993 . 0 0 "[ . 1]" 2
24 1 22 HIS O 1 25 THR N 2.900 2.700 3.100 2.834 2.792 2.913 . 0 0 "[ . 1]" 2
25 1 23 LYS O 1 26 HIS H 1.900 . 2.000 2.107 1.983 2.251 0.251 10 0 "[ . 1]" 2
26 1 23 LYS O 1 26 HIS N 2.900 2.700 3.100 2.892 2.830 2.987 . 0 0 "[ . 1]" 2
27 1 23 LYS O 1 27 THR H 1.900 . 2.000 1.985 1.828 2.286 0.286 10 0 "[ . 1]" 2
28 1 23 LYS O 1 27 THR N 2.900 2.700 3.100 2.906 2.804 3.023 . 0 0 "[ . 1]" 2
stop_
save_
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