NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622555 |
5vr1   |
30291 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5vr1
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 168
_Distance_constraint_stats_list.Viol_count 164
_Distance_constraint_stats_list.Viol_total 150.523
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0459
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.698 0.075 14 0 "[ . 1 . 2]"
1 3 CYS 2.213 0.134 19 0 "[ . 1 . 2]"
1 5 CYS 1.767 0.136 13 0 "[ . 1 . 2]"
1 6 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 VAL 1.321 0.109 14 0 "[ . 1 . 2]"
1 11 ARG 2.129 0.136 13 0 "[ . 1 . 2]"
1 12 CYS 3.197 0.134 19 0 "[ . 1 . 2]"
1 13 ARG 1.152 0.109 14 0 "[ . 1 . 2]"
1 14 PHE 0.864 0.082 14 0 "[ . 1 . 2]"
1 15 ALA 0.040 0.012 6 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.379 0.046 20 0 "[ . 1 . 2]"
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 1 ASP HA 1 2 CYS H . . 2.910 2.281 2.139 2.720 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB2 . . 4.070 3.847 3.811 3.859 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS QB . . 3.490 3.368 3.341 3.370 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB3 . . 4.070 3.720 3.695 3.728 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 3 CYS H . . 5.120 4.353 4.352 4.354 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 14 PHE HA . . 5.500 5.531 5.450 5.575 0.075 14 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 3 CYS H . . 3.060 2.649 2.646 2.654 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 13 ARG H . . 4.970 4.902 4.744 4.981 0.011 7 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 14 PHE H . . 4.000 3.081 2.956 3.199 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HA 1 14 PHE HA . . 3.250 3.200 3.063 3.252 0.002 5 0 "[ . 1 . 2]" 1
11 1 2 CYS HA 1 14 PHE QD . . 4.300 3.705 3.281 4.185 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS HA 1 15 ALA H . . 5.500 5.403 5.338 5.471 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS QB 1 3 CYS H . . 3.450 1.926 1.922 1.931 . 0 0 "[ . 1 . 2]" 1
14 1 2 CYS QB 1 13 ARG H . . 3.570 2.915 2.767 2.998 . 0 0 "[ . 1 . 2]" 1
15 1 2 CYS QB 1 14 PHE H . . 3.720 3.455 3.400 3.521 . 0 0 "[ . 1 . 2]" 1
16 1 2 CYS HB2 1 13 ARG HA . . 5.500 2.990 2.863 3.143 . 0 0 "[ . 1 . 2]" 1
17 1 2 CYS HB2 1 14 PHE H . . 4.340 4.128 4.060 4.221 . 0 0 "[ . 1 . 2]" 1
18 1 2 CYS HB3 1 13 ARG HA . . 5.500 2.539 2.395 2.690 . 0 0 "[ . 1 . 2]" 1
19 1 2 CYS HB3 1 14 PHE H . . 4.340 3.707 3.648 3.770 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS H 1 3 CYS QB . . 3.320 2.534 2.471 2.586 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS H 1 5 CYS H . . 5.500 4.903 4.833 4.978 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS H 1 12 CYS HB3 . . 5.500 5.594 5.523 5.634 0.134 19 0 "[ . 1 . 2]" 1
23 1 3 CYS H 1 13 ARG H . . 3.510 3.055 2.881 3.150 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS H 1 13 ARG HA . . 5.150 3.471 3.366 3.571 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS H 1 14 PHE H . . 4.880 3.673 3.584 3.765 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS H 1 14 PHE HA . . 3.920 2.851 2.788 2.895 . 0 0 "[ . 1 . 2]" 1
27 1 3 CYS H 1 15 ALA H . . 5.350 5.002 4.947 5.056 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS H 1 16 CYS QB . . 5.340 3.792 3.681 3.843 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS H 1 17 CYS H . . 4.780 4.793 4.731 4.826 0.046 20 0 "[ . 1 . 2]" 1
30 1 3 CYS QB 1 13 ARG H . . 5.090 4.325 4.198 4.388 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS QB 1 16 CYS H . . 4.610 3.443 3.338 3.660 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS QB 1 16 CYS QB . . 3.560 2.614 2.436 2.793 . 0 0 "[ . 1 . 2]" 1
33 1 3 CYS QB 1 17 CYS H . . 3.680 2.347 2.309 2.403 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS QB 1 17 CYS HA . . 3.860 3.375 2.670 3.720 . 0 0 "[ . 1 . 2]" 1
35 1 5 CYS H 1 5 CYS HB2 . . 3.120 2.243 2.195 2.281 . 0 0 "[ . 1 . 2]" 1
36 1 5 CYS H 1 5 CYS HB3 . . 3.590 3.481 3.406 3.518 . 0 0 "[ . 1 . 2]" 1
37 1 5 CYS H 1 11 ARG HA . . 4.930 4.520 4.475 4.614 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS H 1 11 ARG HB2 . . 5.500 4.165 4.109 4.261 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS H 1 11 ARG HB3 . . 5.500 2.845 2.775 2.967 . 0 0 "[ . 1 . 2]" 1
40 1 5 CYS H 1 11 ARG QD . . 5.330 4.169 4.103 4.293 . 0 0 "[ . 1 . 2]" 1
41 1 5 CYS H 1 11 ARG HE . . 5.500 5.355 5.215 5.636 0.136 13 0 "[ . 1 . 2]" 1
42 1 5 CYS H 1 11 ARG QG . . 5.500 4.833 4.754 4.976 . 0 0 "[ . 1 . 2]" 1
43 1 5 CYS H 1 12 CYS HA . . 3.600 2.703 2.685 2.723 . 0 0 "[ . 1 . 2]" 1
44 1 5 CYS H 1 12 CYS HB2 . . 4.550 4.616 4.588 4.644 0.094 20 0 "[ . 1 . 2]" 1
45 1 5 CYS H 1 16 CYS QB . . 4.950 3.875 3.582 3.993 . 0 0 "[ . 1 . 2]" 1
46 1 5 CYS HA 1 7 ALA H . . 4.940 4.443 4.428 4.599 . 0 0 "[ . 1 . 2]" 1
47 1 5 CYS HA 1 16 CYS QB . . 5.030 4.543 4.471 4.599 . 0 0 "[ . 1 . 2]" 1
48 1 5 CYS HB2 1 7 ALA H . . 4.980 4.377 4.314 4.623 . 0 0 "[ . 1 . 2]" 1
49 1 5 CYS HB2 1 11 ARG H . . 5.500 5.294 5.227 5.461 . 0 0 "[ . 1 . 2]" 1
50 1 5 CYS HB2 1 11 ARG HA . . 3.910 3.464 3.379 3.675 . 0 0 "[ . 1 . 2]" 1
51 1 5 CYS HB2 1 11 ARG QB . . 4.640 2.123 2.045 2.274 . 0 0 "[ . 1 . 2]" 1
52 1 5 CYS HB2 1 11 ARG QG . . 4.490 3.680 3.551 3.918 . 0 0 "[ . 1 . 2]" 1
53 1 5 CYS HB2 1 13 ARG H . . 4.700 3.997 3.891 4.098 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS HB3 1 7 ALA H . . 3.690 3.465 3.409 3.494 . 0 0 "[ . 1 . 2]" 1
55 1 6 HYP HB2 1 7 ALA H . . 4.890 4.402 4.260 4.413 . 0 0 "[ . 1 . 2]" 1
56 1 6 HYP HB3 1 7 ALA H . . 4.260 3.424 3.137 3.448 . 0 0 "[ . 1 . 2]" 1
57 1 7 ALA H 1 7 ALA MB . . 3.320 2.256 2.214 2.284 . 0 0 "[ . 1 . 2]" 1
58 1 7 ALA H 1 8 GLY H . . 4.660 2.440 2.396 2.606 . 0 0 "[ . 1 . 2]" 1
59 1 7 ALA H 1 8 GLY QA . . 5.340 4.273 4.234 4.417 . 0 0 "[ . 1 . 2]" 1
60 1 7 ALA MB 1 8 GLY H . . 3.220 2.501 2.486 2.510 . 0 0 "[ . 1 . 2]" 1
61 1 8 GLY H 1 8 GLY QA . . 2.550 2.251 2.246 2.253 . 0 0 "[ . 1 . 2]" 1
62 1 8 GLY QA 1 10 VAL H . . 5.340 5.075 5.039 5.101 . 0 0 "[ . 1 . 2]" 1
63 1 9 ALA H 1 9 ALA MB . . 2.970 2.152 2.078 2.216 . 0 0 "[ . 1 . 2]" 1
64 1 9 ALA H 1 10 VAL H . . 3.380 3.116 3.092 3.137 . 0 0 "[ . 1 . 2]" 1
65 1 9 ALA H 1 10 VAL QG . . 4.770 4.604 4.442 4.684 . 0 0 "[ . 1 . 2]" 1
66 1 9 ALA HA 1 11 ARG H . . 4.850 4.618 4.588 4.664 . 0 0 "[ . 1 . 2]" 1
67 1 9 ALA MB 1 10 VAL H . . 3.680 2.010 1.925 2.058 . 0 0 "[ . 1 . 2]" 1
68 1 9 ALA MB 1 11 ARG H . . 5.040 3.451 3.395 3.495 . 0 0 "[ . 1 . 2]" 1
69 1 10 VAL H 1 10 VAL HB . . 3.210 2.789 2.633 2.891 . 0 0 "[ . 1 . 2]" 1
70 1 10 VAL H 1 10 VAL QG . . 3.230 2.184 1.991 2.338 . 0 0 "[ . 1 . 2]" 1
71 1 10 VAL H 1 11 ARG QB . . 5.340 3.874 3.842 3.900 . 0 0 "[ . 1 . 2]" 1
72 1 10 VAL HA 1 10 VAL QG . . 2.760 2.138 2.078 2.192 . 0 0 "[ . 1 . 2]" 1
73 1 10 VAL HA 1 13 ARG QD . . 4.350 4.275 4.104 4.394 0.044 14 0 "[ . 1 . 2]" 1
74 1 10 VAL QG 1 11 ARG H . . 3.510 3.106 2.650 3.574 0.064 7 0 "[ . 1 . 2]" 1
75 1 10 VAL QG 1 12 CYS H . . 4.110 3.936 3.810 4.090 . 0 0 "[ . 1 . 2]" 1
76 1 10 VAL QG 1 13 ARG H . . 5.500 5.533 5.421 5.609 0.109 14 0 "[ . 1 . 2]" 1
77 1 10 VAL QG 1 13 ARG HE . . 4.590 4.533 4.287 4.593 0.003 1 0 "[ . 1 . 2]" 1
78 1 11 ARG H 1 11 ARG HB2 . . 3.540 2.167 2.150 2.193 . 0 0 "[ . 1 . 2]" 1
79 1 11 ARG H 1 11 ARG QB . . 2.940 2.146 2.130 2.172 . 0 0 "[ . 1 . 2]" 1
80 1 11 ARG H 1 11 ARG HB3 . . 3.540 3.476 3.459 3.497 . 0 0 "[ . 1 . 2]" 1
81 1 11 ARG H 1 11 ARG QD . . 4.680 4.123 3.962 4.500 . 0 0 "[ . 1 . 2]" 1
82 1 11 ARG H 1 11 ARG QG . . 3.150 2.908 2.862 2.974 . 0 0 "[ . 1 . 2]" 1
83 1 11 ARG H 1 12 CYS H . . 3.410 2.596 2.572 2.626 . 0 0 "[ . 1 . 2]" 1
84 1 11 ARG H 1 12 CYS HB3 . . 5.500 5.213 5.159 5.261 . 0 0 "[ . 1 . 2]" 1
85 1 11 ARG HA 1 11 ARG QD . . 3.710 2.216 1.973 2.771 . 0 0 "[ . 1 . 2]" 1
86 1 11 ARG HA 1 11 ARG HE . . 4.350 3.819 2.004 4.459 0.109 15 0 "[ . 1 . 2]" 1
87 1 11 ARG HA 1 11 ARG QG . . 3.580 2.635 2.566 2.677 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG QB 1 11 ARG HE . . 4.190 3.487 3.216 3.575 . 0 0 "[ . 1 . 2]" 1
89 1 11 ARG QB 1 12 CYS H . . 3.630 3.226 3.185 3.287 . 0 0 "[ . 1 . 2]" 1
90 1 11 ARG HB2 1 11 ARG QD . . 3.770 3.320 3.310 3.352 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG HB2 1 11 ARG HE . . 4.810 4.627 4.242 4.847 0.037 9 0 "[ . 1 . 2]" 1
92 1 11 ARG HB2 1 12 CYS H . . 4.260 3.456 3.411 3.517 . 0 0 "[ . 1 . 2]" 1
93 1 11 ARG HB3 1 11 ARG QD . . 3.770 2.340 2.201 2.423 . 0 0 "[ . 1 . 2]" 1
94 1 11 ARG HB3 1 11 ARG HE . . 4.810 3.610 3.331 3.754 . 0 0 "[ . 1 . 2]" 1
95 1 11 ARG HB3 1 12 CYS H . . 4.260 3.864 3.815 3.962 . 0 0 "[ . 1 . 2]" 1
96 1 11 ARG QG 1 12 CYS H . . 4.770 4.666 4.629 4.699 . 0 0 "[ . 1 . 2]" 1
97 1 12 CYS H 1 12 CYS HB2 . . 3.550 2.382 2.358 2.416 . 0 0 "[ . 1 . 2]" 1
98 1 12 CYS H 1 12 CYS HB3 . . 3.790 2.765 2.730 2.798 . 0 0 "[ . 1 . 2]" 1
99 1 12 CYS H 1 13 ARG H . . 5.050 3.900 3.853 3.981 . 0 0 "[ . 1 . 2]" 1
100 1 12 CYS HA 1 13 ARG H . . 2.820 2.368 2.321 2.399 . 0 0 "[ . 1 . 2]" 1
101 1 12 CYS HB2 1 13 ARG H . . 4.800 4.661 4.654 4.665 . 0 0 "[ . 1 . 2]" 1
102 1 12 CYS HB3 1 13 ARG H . . 5.100 4.384 4.372 4.397 . 0 0 "[ . 1 . 2]" 1
103 1 12 CYS HB3 1 13 ARG QG . . 5.220 4.127 4.029 4.641 . 0 0 "[ . 1 . 2]" 1
104 1 13 ARG H 1 13 ARG HB2 . . 3.790 2.760 2.585 2.936 . 0 0 "[ . 1 . 2]" 1
105 1 13 ARG H 1 13 ARG QD . . 5.230 4.076 3.664 4.797 . 0 0 "[ . 1 . 2]" 1
106 1 13 ARG H 1 13 ARG HE . . 5.500 5.295 4.301 5.507 0.007 4 0 "[ . 1 . 2]" 1
107 1 13 ARG H 1 13 ARG QG . . 3.920 3.054 2.663 3.772 . 0 0 "[ . 1 . 2]" 1
108 1 13 ARG H 1 14 PHE H . . 4.830 4.404 4.368 4.432 . 0 0 "[ . 1 . 2]" 1
109 1 13 ARG H 1 14 PHE HA . . 5.440 4.950 4.885 5.016 . 0 0 "[ . 1 . 2]" 1
110 1 13 ARG H 1 16 CYS H . . 4.690 4.088 3.954 4.154 . 0 0 "[ . 1 . 2]" 1
111 1 13 ARG H 1 16 CYS QB . . 3.520 3.182 3.063 3.316 . 0 0 "[ . 1 . 2]" 1
112 1 13 ARG HA 1 13 ARG HD2 . . 5.260 4.723 4.292 4.911 . 0 0 "[ . 1 . 2]" 1
113 1 13 ARG HA 1 13 ARG QD . . 4.470 4.130 3.820 4.299 . 0 0 "[ . 1 . 2]" 1
114 1 13 ARG HA 1 13 ARG HD3 . . 5.260 4.610 4.114 4.983 . 0 0 "[ . 1 . 2]" 1
115 1 13 ARG HA 1 13 ARG QG . . 3.290 2.482 2.154 2.606 . 0 0 "[ . 1 . 2]" 1
116 1 13 ARG HA 1 14 PHE H . . 2.650 2.260 2.251 2.276 . 0 0 "[ . 1 . 2]" 1
117 1 13 ARG HA 1 15 ALA H . . 4.250 3.979 3.941 4.025 . 0 0 "[ . 1 . 2]" 1
118 1 13 ARG HB2 1 13 ARG HD2 . . 3.670 3.504 3.275 3.652 . 0 0 "[ . 1 . 2]" 1
119 1 13 ARG HB2 1 13 ARG HD3 . . 3.670 2.584 2.189 3.684 0.014 14 0 "[ . 1 . 2]" 1
120 1 13 ARG HB2 1 13 ARG HE . . 3.750 2.739 1.943 3.003 . 0 0 "[ . 1 . 2]" 1
121 1 13 ARG HB2 1 14 PHE H . . 4.240 3.885 3.639 4.150 . 0 0 "[ . 1 . 2]" 1
122 1 13 ARG HB2 1 15 ALA H . . 3.990 3.383 2.985 3.923 . 0 0 "[ . 1 . 2]" 1
123 1 13 ARG HB2 1 16 CYS H . . 3.840 3.207 2.847 3.633 . 0 0 "[ . 1 . 2]" 1
124 1 13 ARG HB3 1 13 ARG HD2 . . 4.170 3.621 2.556 3.975 . 0 0 "[ . 1 . 2]" 1
125 1 13 ARG HB3 1 13 ARG QD . . 3.610 3.025 2.512 3.252 . 0 0 "[ . 1 . 2]" 1
126 1 13 ARG HB3 1 13 ARG HD3 . . 4.170 3.404 3.245 3.696 . 0 0 "[ . 1 . 2]" 1
127 1 13 ARG HB3 1 13 ARG HE . . 3.820 2.536 2.203 2.965 . 0 0 "[ . 1 . 2]" 1
128 1 13 ARG HB3 1 13 ARG QG . . 2.780 2.251 2.173 2.380 . 0 0 "[ . 1 . 2]" 1
129 1 13 ARG HB3 1 14 PHE H . . 3.300 2.824 2.769 2.909 . 0 0 "[ . 1 . 2]" 1
130 1 13 ARG HB3 1 15 ALA H . . 2.920 2.647 2.351 2.923 0.003 14 0 "[ . 1 . 2]" 1
131 1 13 ARG HB3 1 16 CYS H . . 4.540 3.873 3.186 4.216 . 0 0 "[ . 1 . 2]" 1
132 1 13 ARG HE 1 13 ARG QG . . 3.350 2.624 2.399 3.307 . 0 0 "[ . 1 . 2]" 1
133 1 13 ARG HE 1 14 PHE H . . 5.500 5.204 4.815 5.513 0.013 6 0 "[ . 1 . 2]" 1
134 1 13 ARG HE 1 15 ALA H . . 5.010 4.290 4.078 4.495 . 0 0 "[ . 1 . 2]" 1
135 1 13 ARG HE 1 15 ALA MB . . 4.450 3.135 2.784 3.354 . 0 0 "[ . 1 . 2]" 1
136 1 13 ARG QG 1 14 PHE H . . 4.190 3.984 3.336 4.272 0.082 14 0 "[ . 1 . 2]" 1
137 1 13 ARG QG 1 15 ALA H . . 4.810 4.536 3.845 4.746 . 0 0 "[ . 1 . 2]" 1
138 1 14 PHE H 1 14 PHE HB2 . . 2.840 2.457 2.285 2.627 . 0 0 "[ . 1 . 2]" 1
139 1 14 PHE H 1 14 PHE HB3 . . 2.950 2.617 2.444 2.811 . 0 0 "[ . 1 . 2]" 1
140 1 14 PHE H 1 14 PHE QD . . 4.400 4.150 4.083 4.187 . 0 0 "[ . 1 . 2]" 1
141 1 14 PHE H 1 15 ALA H . . 3.260 2.602 2.575 2.620 . 0 0 "[ . 1 . 2]" 1
142 1 14 PHE H 1 15 ALA HA . . 5.500 5.169 5.143 5.192 . 0 0 "[ . 1 . 2]" 1
143 1 14 PHE H 1 15 ALA MB . . 5.010 4.233 4.144 4.288 . 0 0 "[ . 1 . 2]" 1
144 1 14 PHE H 1 16 CYS H . . 4.900 4.331 4.278 4.388 . 0 0 "[ . 1 . 2]" 1
145 1 14 PHE HA 1 14 PHE QD . . 3.500 2.786 2.194 3.070 . 0 0 "[ . 1 . 2]" 1
146 1 14 PHE HA 1 16 CYS H . . 4.570 3.874 3.801 4.008 . 0 0 "[ . 1 . 2]" 1
147 1 14 PHE HA 1 17 CYS H . . 4.250 3.468 3.369 3.596 . 0 0 "[ . 1 . 2]" 1
148 1 14 PHE HB2 1 15 ALA H . . 4.220 3.985 3.843 4.120 . 0 0 "[ . 1 . 2]" 1
149 1 14 PHE HB3 1 15 ALA H . . 3.050 2.934 2.867 2.996 . 0 0 "[ . 1 . 2]" 1
150 1 14 PHE QD 1 15 ALA H . . 4.400 4.038 3.710 4.289 . 0 0 "[ . 1 . 2]" 1
151 1 14 PHE QD 1 15 ALA HA . . 4.660 3.687 3.208 4.389 . 0 0 "[ . 1 . 2]" 1
152 1 14 PHE QD 1 15 ALA MB . . 5.070 4.570 4.143 4.888 . 0 0 "[ . 1 . 2]" 1
153 1 15 ALA H 1 15 ALA MB . . 2.660 2.159 2.026 2.235 . 0 0 "[ . 1 . 2]" 1
154 1 15 ALA H 1 16 CYS H . . 3.190 2.728 2.680 2.789 . 0 0 "[ . 1 . 2]" 1
155 1 15 ALA H 1 16 CYS HA . . 5.500 5.297 5.250 5.356 . 0 0 "[ . 1 . 2]" 1
156 1 15 ALA H 1 17 CYS H . . 4.670 4.315 4.182 4.373 . 0 0 "[ . 1 . 2]" 1
157 1 15 ALA HA 1 17 CYS H . . 4.080 4.018 3.748 4.092 0.012 6 0 "[ . 1 . 2]" 1
158 1 15 ALA MB 1 16 CYS H . . 3.980 2.751 2.673 2.868 . 0 0 "[ . 1 . 2]" 1
159 1 15 ALA MB 1 17 CYS H . . 4.930 4.487 4.333 4.570 . 0 0 "[ . 1 . 2]" 1
160 1 16 CYS H 1 16 CYS QB . . 3.030 2.089 2.042 2.241 . 0 0 "[ . 1 . 2]" 1
161 1 16 CYS H 1 17 CYS H . . 2.910 2.710 2.617 2.763 . 0 0 "[ . 1 . 2]" 1
162 1 16 CYS H 1 17 CYS HA . . 5.500 5.296 5.122 5.344 . 0 0 "[ . 1 . 2]" 1
163 1 16 CYS H 1 17 CYS HB2 . . 5.500 4.549 4.515 4.723 . 0 0 "[ . 1 . 2]" 1
164 1 16 CYS QB 1 17 CYS H . . 3.800 2.817 2.756 3.041 . 0 0 "[ . 1 . 2]" 1
165 1 16 CYS HB2 1 17 CYS H . . 4.540 3.386 3.155 4.083 . 0 0 "[ . 1 . 2]" 1
166 1 16 CYS HB3 1 17 CYS H . . 4.540 3.079 2.802 3.438 . 0 0 "[ . 1 . 2]" 1
167 1 17 CYS H 1 17 CYS HB2 . . 2.860 2.108 2.073 2.387 . 0 0 "[ . 1 . 2]" 1
168 1 17 CYS H 1 17 CYS HB3 . . 3.620 3.388 3.335 3.582 . 0 0 "[ . 1 . 2]" 1
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