NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384740 |
1koz   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1koz
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 503
_Distance_constraint_stats_list.Viol_count 473
_Distance_constraint_stats_list.Viol_total 511.930
_Distance_constraint_stats_list.Viol_max 0.198
_Distance_constraint_stats_list.Viol_rms 0.0156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0541
_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 0.575 0.176 18 0 "[ . 1 . 2]"
1 3 VAL 0.671 0.054 12 0 "[ . 1 . 2]"
1 4 ARG 0.195 0.045 17 0 "[ . 1 . 2]"
1 5 PHE 2.112 0.075 11 0 "[ . 1 . 2]"
1 6 TRP 3.991 0.198 9 0 "[ . 1 . 2]"
1 7 GLY 0.090 0.021 8 0 "[ . 1 . 2]"
1 8 LYS 3.781 0.194 1 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.451 0.088 4 0 "[ . 1 . 2]"
1 16 CYS 3.779 0.176 18 0 "[ . 1 . 2]"
1 17 PRO 2.332 0.120 13 0 "[ . 1 . 2]"
1 18 HIS 5.504 0.149 14 0 "[ . 1 . 2]"
1 19 LEU 1.411 0.118 6 0 "[ . 1 . 2]"
1 20 ALA 0.271 0.189 1 0 "[ . 1 . 2]"
1 21 CYS 1.341 0.162 16 0 "[ . 1 . 2]"
1 22 LYS 0.535 0.189 1 0 "[ . 1 . 2]"
1 23 SER 1.283 0.162 16 0 "[ . 1 . 2]"
1 24 LYS 0.113 0.053 3 0 "[ . 1 . 2]"
1 25 TRP 0.399 0.079 13 0 "[ . 1 . 2]"
1 26 PRO 0.842 0.188 13 0 "[ . 1 . 2]"
1 27 ARG 0.255 0.055 18 0 "[ . 1 . 2]"
1 28 ASN 0.103 0.046 3 0 "[ . 1 . 2]"
1 29 ILE 8.802 0.198 9 0 "[ . 1 . 2]"
1 30 CYS 0.164 0.054 6 0 "[ . 1 . 2]"
1 31 VAL 1.568 0.104 16 0 "[ . 1 . 2]"
1 32 TRP 0.880 0.069 7 0 "[ . 1 . 2]"
1 33 ASP 0.074 0.014 5 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 SER 0.031 0.014 5 0 "[ . 1 . 2]"
1 36 VAL 0.233 0.061 14 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 2.500 . 2.700 2.341 2.210 2.681 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASP HA 1 2 CYS QB 4.000 . 6.000 4.056 3.917 4.321 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASP QB 1 2 CYS H 3.000 . 4.500 3.498 2.432 4.040 . 0 0 "[ . 1 . 2]" 1
4 1 1 ASP QB 1 3 VAL HA 5.000 . 7.000 5.604 5.095 6.082 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 3 VAL H 4.000 . 5.000 4.623 4.510 4.683 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 3 VAL H 2.500 . 2.700 2.500 2.385 2.672 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 3 VAL HB 4.000 . 5.000 4.668 4.493 4.834 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 3 VAL QG 3.000 . 5.000 2.962 2.794 3.100 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS QB 1 3 VAL H 3.000 . 4.500 2.904 2.441 3.218 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS QB 1 3 VAL QG 4.000 . 7.500 4.084 3.882 4.258 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS QB 1 16 CYS H 3.000 . 4.500 3.756 3.114 3.963 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS QB 1 16 CYS HB3 4.000 . 6.000 4.256 3.881 4.431 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS QB 1 16 CYS HB2 4.000 . 6.000 3.548 2.999 4.063 . 0 0 "[ . 1 . 2]" 1
14 1 2 CYS H 1 3 VAL HA 5.000 . 6.000 5.408 5.235 5.629 . 0 0 "[ . 1 . 2]" 1
15 1 2 CYS QB 1 17 PRO QD 4.000 . 7.000 3.561 2.716 4.654 . 0 0 "[ . 1 . 2]" 1
16 1 2 CYS HA 1 16 CYS HB3 5.000 . 6.000 5.923 5.638 6.176 0.176 18 0 "[ . 1 . 2]" 1
17 1 2 CYS HA 1 16 CYS HB2 4.000 . 5.000 4.901 4.590 5.063 0.063 18 0 "[ . 1 . 2]" 1
18 1 2 CYS HA 1 16 CYS H 4.000 . 5.000 4.138 3.748 4.415 . 0 0 "[ . 1 . 2]" 1
19 1 3 VAL H 1 4 ARG H 4.000 . 5.000 4.472 4.439 4.511 . 0 0 "[ . 1 . 2]" 1
20 1 3 VAL HA 1 4 ARG H 2.500 . 2.700 2.426 2.252 2.579 . 0 0 "[ . 1 . 2]" 1
21 1 3 VAL HA 1 4 ARG QB 4.000 . 6.000 4.278 4.019 4.625 . 0 0 "[ . 1 . 2]" 1
22 1 3 VAL HA 1 4 ARG QG 4.000 . 6.000 3.804 3.017 4.587 . 0 0 "[ . 1 . 2]" 1
23 1 3 VAL QG 1 4 ARG HA 4.000 . 6.500 4.016 3.893 4.183 . 0 0 "[ . 1 . 2]" 1
24 1 3 VAL QG 1 4 ARG QB 4.000 . 7.500 4.002 3.600 4.358 . 0 0 "[ . 1 . 2]" 1
25 1 3 VAL H 1 15 CYS HA 4.000 . 5.000 1.866 1.815 1.979 . 0 0 "[ . 1 . 2]" 1
26 1 3 VAL H 1 15 CYS QB 4.000 . 6.000 3.136 2.761 3.909 . 0 0 "[ . 1 . 2]" 1
27 1 3 VAL HB 1 15 CYS HA 2.500 . 2.700 1.871 1.815 1.944 . 0 0 "[ . 1 . 2]" 1
28 1 3 VAL QG 1 15 CYS HA 3.000 . 5.000 1.841 1.798 1.944 0.002 14 0 "[ . 1 . 2]" 1
29 1 3 VAL H 1 16 CYS H 3.000 . 3.500 2.237 2.011 2.560 . 0 0 "[ . 1 . 2]" 1
30 1 3 VAL H 1 16 CYS HB2 5.000 . 6.000 3.306 3.064 3.612 . 0 0 "[ . 1 . 2]" 1
31 1 3 VAL HB 1 16 CYS H 3.000 . 3.500 3.449 3.293 3.524 0.024 2 0 "[ . 1 . 2]" 1
32 1 3 VAL QG 1 16 CYS H 4.000 . 6.500 3.842 3.759 3.928 . 0 0 "[ . 1 . 2]" 1
33 1 3 VAL QG 1 4 ARG H 2.500 . 4.200 2.045 1.778 2.422 0.022 7 0 "[ . 1 . 2]" 1
34 1 3 VAL QG 1 14 ASP QB 3.000 . 6.000 3.187 2.534 3.646 . 0 0 "[ . 1 . 2]" 1
35 1 3 VAL QG 1 14 ASP HA 4.000 . 6.500 3.831 3.276 4.171 . 0 0 "[ . 1 . 2]" 1
36 1 3 VAL H 1 19 LEU MD2 5.000 . 7.500 5.333 4.996 5.635 . 0 0 "[ . 1 . 2]" 1
37 1 3 VAL QG 1 9 CYS HA 4.000 . 6.500 4.472 3.914 4.785 . 0 0 "[ . 1 . 2]" 1
38 1 4 ARG HA 1 5 PHE H 2.500 . 2.700 2.692 2.597 2.745 0.045 17 0 "[ . 1 . 2]" 1
39 1 4 ARG HA 1 5 PHE QB 4.000 . 6.000 4.431 4.367 4.493 . 0 0 "[ . 1 . 2]" 1
40 1 4 ARG HA 1 5 PHE QD 5.000 . 8.000 5.902 5.838 5.956 . 0 0 "[ . 1 . 2]" 1
41 1 4 ARG QB 1 5 PHE H 2.500 . 3.700 2.076 1.929 2.221 . 0 0 "[ . 1 . 2]" 1
42 1 4 ARG QB 1 5 PHE QB 4.000 . 7.000 3.400 3.228 3.595 . 0 0 "[ . 1 . 2]" 1
43 1 4 ARG QB 1 5 PHE QD 5.000 . 9.000 5.168 5.016 5.380 . 0 0 "[ . 1 . 2]" 1
44 1 4 ARG QG 1 5 PHE H 3.000 . 4.500 3.308 2.362 4.068 . 0 0 "[ . 1 . 2]" 1
45 1 4 ARG QD 1 5 PHE H 4.000 . 6.000 3.698 2.302 4.772 . 0 0 "[ . 1 . 2]" 1
46 1 4 ARG H 1 7 GLY QA 4.000 . 6.000 3.825 3.425 4.140 . 0 0 "[ . 1 . 2]" 1
47 1 4 ARG HA 1 16 CYS H 4.000 . 5.000 4.307 4.033 4.534 . 0 0 "[ . 1 . 2]" 1
48 1 4 ARG HA 1 16 CYS HB2 4.000 . 5.000 4.009 3.562 4.357 . 0 0 "[ . 1 . 2]" 1
49 1 4 ARG H 1 19 LEU QD 4.000 . 6.500 4.239 3.930 4.469 . 0 0 "[ . 1 . 2]" 1
50 1 4 ARG HA 1 19 LEU QD 2.500 . 4.000 2.317 1.823 2.696 . 0 0 "[ . 1 . 2]" 1
51 1 4 ARG QB 1 19 LEU QD 4.000 . 7.500 3.512 3.087 3.913 . 0 0 "[ . 1 . 2]" 1
52 1 4 ARG QG 1 7 GLY QA 4.000 . 7.000 4.337 3.733 5.394 . 0 0 "[ . 1 . 2]" 1
53 1 5 PHE H 1 6 TRP H 4.000 . 5.000 4.615 4.584 4.634 . 0 0 "[ . 1 . 2]" 1
54 1 5 PHE HA 1 6 TRP H 2.500 . 2.700 2.217 2.195 2.236 . 0 0 "[ . 1 . 2]" 1
55 1 5 PHE HA 1 6 TRP HA 4.000 . 5.000 4.507 4.479 4.525 . 0 0 "[ . 1 . 2]" 1
56 1 5 PHE HA 1 6 TRP HD1 4.000 . 5.000 4.192 3.888 4.492 . 0 0 "[ . 1 . 2]" 1
57 1 5 PHE HZ 1 6 TRP HE1 4.000 . 5.000 3.975 3.735 4.306 . 0 0 "[ . 1 . 2]" 1
58 1 5 PHE QB 1 6 TRP H 3.000 . 4.500 3.621 3.535 3.689 . 0 0 "[ . 1 . 2]" 1
59 1 5 PHE QB 1 6 TRP HD1 4.000 . 6.000 2.086 1.838 2.325 . 0 0 "[ . 1 . 2]" 1
60 1 5 PHE QD 1 6 TRP H 3.000 . 5.500 1.845 1.809 1.864 . 0 0 "[ . 1 . 2]" 1
61 1 5 PHE QD 1 6 TRP HA 4.000 . 7.000 3.649 3.555 3.870 . 0 0 "[ . 1 . 2]" 1
62 1 5 PHE QD 1 6 TRP QB 4.000 . 7.000 3.757 3.621 4.017 . 0 0 "[ . 1 . 2]" 1
63 1 5 PHE QE 1 6 TRP HE1 4.000 . 7.000 3.285 3.115 3.510 . 0 0 "[ . 1 . 2]" 1
64 1 5 PHE HA 1 7 GLY H 4.000 . 5.000 4.663 4.208 5.016 0.016 9 0 "[ . 1 . 2]" 1
65 1 5 PHE H 1 19 LEU QD 3.000 . 5.000 2.766 2.330 3.159 . 0 0 "[ . 1 . 2]" 1
66 1 5 PHE HA 1 19 LEU QD 3.000 . 5.000 2.461 2.165 2.702 . 0 0 "[ . 1 . 2]" 1
67 1 5 PHE QB 1 19 LEU QD 4.000 . 7.500 3.378 3.059 3.627 . 0 0 "[ . 1 . 2]" 1
68 1 5 PHE QD 1 19 LEU HG 4.000 . 7.000 5.991 5.628 6.328 . 0 0 "[ . 1 . 2]" 1
69 1 5 PHE QD 1 19 LEU QD 3.000 . 7.000 3.665 3.430 3.933 . 0 0 "[ . 1 . 2]" 1
70 1 5 PHE HA 1 30 CYS QB 4.000 . 6.000 4.720 4.534 4.867 . 0 0 "[ . 1 . 2]" 1
71 1 5 PHE QB 1 31 VAL HA 4.000 . 6.000 4.449 4.144 4.657 . 0 0 "[ . 1 . 2]" 1
72 1 5 PHE QD 1 31 VAL HA 2.500 . 4.700 2.204 1.857 2.461 . 0 0 "[ . 1 . 2]" 1
73 1 5 PHE QD 1 31 VAL HB 4.000 . 7.000 3.541 3.282 3.774 . 0 0 "[ . 1 . 2]" 1
74 1 5 PHE QE 1 31 VAL HA 2.500 . 4.700 2.844 2.595 3.160 . 0 0 "[ . 1 . 2]" 1
75 1 5 PHE QE 1 31 VAL HB 3.000 . 5.500 1.899 1.831 2.037 . 0 0 "[ . 1 . 2]" 1
76 1 5 PHE QD 1 32 TRP H 4.000 . 7.000 2.723 2.519 2.973 . 0 0 "[ . 1 . 2]" 1
77 1 5 PHE QD 1 32 TRP HA 4.000 . 7.000 4.889 4.838 4.970 . 0 0 "[ . 1 . 2]" 1
78 1 5 PHE QE 1 32 TRP HB3 4.000 . 7.000 2.787 2.684 2.960 . 0 0 "[ . 1 . 2]" 1
79 1 5 PHE QE 1 32 TRP HB2 4.000 . 7.000 4.065 3.882 4.294 . 0 0 "[ . 1 . 2]" 1
80 1 5 PHE HA 1 31 VAL HA 4.000 . 5.000 2.652 2.184 3.008 . 0 0 "[ . 1 . 2]" 1
81 1 5 PHE QD 1 31 VAL QG 3.000 . 7.000 2.749 2.279 3.190 . 0 0 "[ . 1 . 2]" 1
82 1 5 PHE QD 1 32 TRP HE1 5.000 . 8.000 5.827 5.601 6.138 . 0 0 "[ . 1 . 2]" 1
83 1 5 PHE HA 1 19 LEU HG 5.000 . 6.000 5.151 4.750 5.485 . 0 0 "[ . 1 . 2]" 1
84 1 5 PHE QE 1 32 TRP HE1 4.000 . 7.000 4.155 3.953 4.434 . 0 0 "[ . 1 . 2]" 1
85 1 5 PHE H 1 6 TRP HD1 5.000 . 6.000 5.017 4.609 5.358 . 0 0 "[ . 1 . 2]" 1
86 1 5 PHE QE 1 6 TRP HD1 5.000 . 8.000 4.632 4.464 4.889 . 0 0 "[ . 1 . 2]" 1
87 1 5 PHE HZ 1 6 TRP HZ2 3.000 . 3.500 3.502 3.410 3.527 0.027 14 0 "[ . 1 . 2]" 1
88 1 5 PHE HZ 1 29 ILE MD 5.000 . 7.500 6.236 6.192 6.275 . 0 0 "[ . 1 . 2]" 1
89 1 5 PHE QD 1 7 GLY H 4.000 . 7.000 4.919 4.681 5.095 . 0 0 "[ . 1 . 2]" 1
90 1 5 PHE HZ 1 31 VAL HA 4.000 . 5.000 4.828 4.697 4.945 . 0 0 "[ . 1 . 2]" 1
91 1 5 PHE HZ 1 32 TRP HE1 4.000 . 5.000 5.034 5.004 5.069 0.069 7 0 "[ . 1 . 2]" 1
92 1 5 PHE QE 1 19 LEU QD 4.000 . 8.500 4.522 4.346 4.790 . 0 0 "[ . 1 . 2]" 1
93 1 5 PHE QB 1 32 TRP H 4.000 . 6.000 3.731 3.469 3.941 . 0 0 "[ . 1 . 2]" 1
94 1 6 TRP H 1 7 GLY H 3.000 . 3.500 3.129 2.874 3.329 . 0 0 "[ . 1 . 2]" 1
95 1 6 TRP HA 1 7 GLY H 4.000 . 5.000 2.455 2.298 2.683 . 0 0 "[ . 1 . 2]" 1
96 1 6 TRP H 1 19 LEU QD 4.000 . 6.500 3.761 3.376 4.141 . 0 0 "[ . 1 . 2]" 1
97 1 6 TRP H 1 29 ILE HB 4.000 . 5.000 4.539 4.329 4.704 . 0 0 "[ . 1 . 2]" 1
98 1 6 TRP H 1 29 ILE MG 5.000 . 7.500 5.508 5.247 5.702 . 0 0 "[ . 1 . 2]" 1
99 1 6 TRP H 1 29 ILE MD 4.000 . 6.500 2.531 2.300 2.695 . 0 0 "[ . 1 . 2]" 1
100 1 6 TRP HA 1 29 ILE HB 3.000 . 3.500 2.849 2.774 2.933 . 0 0 "[ . 1 . 2]" 1
101 1 6 TRP HA 1 29 ILE MG 3.000 . 5.000 3.639 3.371 3.829 . 0 0 "[ . 1 . 2]" 1
102 1 6 TRP HA 1 29 ILE MD 3.000 . 5.000 1.754 1.700 1.837 0.100 18 0 "[ . 1 . 2]" 1
103 1 6 TRP HD1 1 29 ILE MD 4.000 . 6.500 5.139 5.035 5.227 . 0 0 "[ . 1 . 2]" 1
104 1 6 TRP HE1 1 29 ILE MD 5.000 . 7.500 5.529 5.439 5.619 . 0 0 "[ . 1 . 2]" 1
105 1 6 TRP HE3 1 29 ILE HB 4.000 . 5.000 4.371 4.080 4.950 . 0 0 "[ . 1 . 2]" 1
106 1 6 TRP HE3 1 29 ILE MG 4.000 . 6.500 3.947 3.714 4.225 . 0 0 "[ . 1 . 2]" 1
107 1 6 TRP HE3 1 29 ILE MD 3.000 . 5.000 2.185 1.902 2.787 . 0 0 "[ . 1 . 2]" 1
108 1 6 TRP H 1 30 CYS H 4.000 . 5.000 4.102 3.910 4.244 . 0 0 "[ . 1 . 2]" 1
109 1 6 TRP H 1 30 CYS QB 4.000 . 6.000 4.393 4.208 4.662 . 0 0 "[ . 1 . 2]" 1
110 1 6 TRP HA 1 30 CYS H 4.000 . 5.000 3.576 3.468 3.751 . 0 0 "[ . 1 . 2]" 1
111 1 6 TRP HE1 1 31 VAL QG 4.000 . 6.500 4.390 4.288 4.553 . 0 0 "[ . 1 . 2]" 1
112 1 6 TRP HE3 1 31 VAL QG 3.000 . 5.000 2.717 2.572 2.949 . 0 0 "[ . 1 . 2]" 1
113 1 6 TRP HA 1 29 ILE HA 4.000 . 5.000 5.140 5.094 5.198 0.198 9 0 "[ . 1 . 2]" 1
114 1 6 TRP QB 1 29 ILE MG 4.000 . 7.500 4.030 3.878 4.279 . 0 0 "[ . 1 . 2]" 1
115 1 6 TRP HZ2 1 29 ILE MD 5.000 . 7.500 5.366 5.207 5.671 . 0 0 "[ . 1 . 2]" 1
116 1 6 TRP H 1 31 VAL HA 4.000 . 5.000 2.109 2.011 2.224 . 0 0 "[ . 1 . 2]" 1
117 1 6 TRP HD1 1 31 VAL HA 5.000 . 6.000 5.262 5.086 5.457 . 0 0 "[ . 1 . 2]" 1
118 1 6 TRP HA 1 31 VAL QG 4.000 . 6.500 3.034 2.878 3.194 . 0 0 "[ . 1 . 2]" 1
119 1 6 TRP QB 1 29 ILE MD 5.000 . 8.500 3.435 3.358 3.508 . 0 0 "[ . 1 . 2]" 1
120 1 7 GLY H 1 8 LYS H 4.000 . 5.000 4.177 4.007 4.321 . 0 0 "[ . 1 . 2]" 1
121 1 7 GLY QA 1 8 LYS H 2.500 . 3.700 2.153 2.145 2.172 . 0 0 "[ . 1 . 2]" 1
122 1 7 GLY QA 1 8 LYS QB 4.000 . 7.000 3.959 3.749 4.297 . 0 0 "[ . 1 . 2]" 1
123 1 7 GLY H 1 19 LEU QD 5.000 . 7.500 4.876 4.528 5.288 . 0 0 "[ . 1 . 2]" 1
124 1 7 GLY H 1 29 ILE HB 2.500 . 2.700 2.093 1.853 2.450 . 0 0 "[ . 1 . 2]" 1
125 1 7 GLY QA 1 29 ILE HB 2.500 . 3.700 3.291 3.146 3.385 . 0 0 "[ . 1 . 2]" 1
126 1 7 GLY H 1 30 CYS H 4.000 . 5.000 1.819 1.779 1.861 0.021 8 0 "[ . 1 . 2]" 1
127 1 7 GLY H 1 30 CYS QB 3.000 . 4.500 3.263 3.023 3.461 . 0 0 "[ . 1 . 2]" 1
128 1 7 GLY QA 1 30 CYS H 4.000 . 6.000 3.364 3.264 3.496 . 0 0 "[ . 1 . 2]" 1
129 1 7 GLY QA 1 8 LYS HA 5.000 . 7.000 4.179 4.167 4.194 . 0 0 "[ . 1 . 2]" 1
130 1 7 GLY QA 1 29 ILE MG 5.000 . 7.500 3.798 3.531 3.961 . 0 0 "[ . 1 . 2]" 1
131 1 8 LYS HA 1 9 CYS H 2.500 . 2.700 2.190 2.180 2.209 . 0 0 "[ . 1 . 2]" 1
132 1 8 LYS H 1 29 ILE HB 3.000 . 3.500 3.672 3.643 3.694 0.194 1 0 "[ . 1 . 2]" 1
133 1 8 LYS H 1 29 ILE MG 3.000 . 5.000 3.187 2.945 3.487 . 0 0 "[ . 1 . 2]" 1
134 1 8 LYS HA 1 29 ILE HB 4.000 . 5.000 3.436 3.344 3.537 . 0 0 "[ . 1 . 2]" 1
135 1 8 LYS HA 1 29 ILE MG 4.000 . 6.500 1.915 1.830 2.249 . 0 0 "[ . 1 . 2]" 1
136 1 8 LYS HA 1 30 CYS H 4.000 . 5.000 4.482 4.344 4.555 . 0 0 "[ . 1 . 2]" 1
137 1 8 LYS HA 1 29 ILE HA 3.000 . 3.500 2.354 2.168 2.525 . 0 0 "[ . 1 . 2]" 1
138 1 9 CYS H 1 10 SER H 4.000 . 5.000 4.328 4.018 4.462 . 0 0 "[ . 1 . 2]" 1
139 1 9 CYS HA 1 10 SER H 2.500 . 2.700 2.328 2.215 2.517 . 0 0 "[ . 1 . 2]" 1
140 1 9 CYS QB 1 10 SER H 3.000 . 4.500 3.627 3.375 3.951 . 0 0 "[ . 1 . 2]" 1
141 1 9 CYS QB 1 11 GLN H 5.000 . 7.000 5.181 4.102 5.981 . 0 0 "[ . 1 . 2]" 1
142 1 9 CYS QB 1 15 CYS QB 3.000 . 5.500 2.953 2.246 3.456 . 0 0 "[ . 1 . 2]" 1
143 1 9 CYS QB 1 21 CYS HA 4.000 . 6.000 3.341 3.115 3.501 . 0 0 "[ . 1 . 2]" 1
144 1 9 CYS H 1 29 ILE HA 3.000 . 3.500 1.864 1.835 2.049 . 0 0 "[ . 1 . 2]" 1
145 1 9 CYS QB 1 29 ILE HB 3.000 . 4.500 4.015 3.974 4.108 . 0 0 "[ . 1 . 2]" 1
146 1 9 CYS H 1 14 ASP QB 4.000 . 6.000 4.850 4.149 5.382 . 0 0 "[ . 1 . 2]" 1
147 1 9 CYS H 1 29 ILE MG 4.000 . 6.500 3.171 3.014 3.355 . 0 0 "[ . 1 . 2]" 1
148 1 9 CYS H 1 29 ILE HB 4.000 . 5.000 4.143 4.066 4.383 . 0 0 "[ . 1 . 2]" 1
149 1 9 CYS HA 1 30 CYS QB 4.000 . 6.000 4.444 4.158 4.728 . 0 0 "[ . 1 . 2]" 1
150 1 9 CYS HA 1 14 ASP QB 3.000 . 4.500 2.433 1.825 3.093 . 0 0 "[ . 1 . 2]" 1
151 1 10 SER H 1 11 GLN H 4.000 . 5.000 2.789 1.967 4.113 . 0 0 "[ . 1 . 2]" 1
152 1 10 SER H 1 11 GLN QB 4.000 . 6.000 4.378 3.213 5.151 . 0 0 "[ . 1 . 2]" 1
153 1 10 SER QB 1 14 ASP QB 4.000 . 7.000 4.848 4.117 5.442 . 0 0 "[ . 1 . 2]" 1
154 1 10 SER HA 1 28 ASN QD 4.000 . 6.000 4.438 3.087 5.297 . 0 0 "[ . 1 . 2]" 1
155 1 10 SER QB 1 21 CYS HB3 5.000 . 7.000 6.260 6.126 6.343 . 0 0 "[ . 1 . 2]" 1
156 1 11 GLN QB 1 12 THR HB 4.000 . 6.000 4.476 3.759 5.246 . 0 0 "[ . 1 . 2]" 1
157 1 12 THR HA 1 13 SER QB 3.000 . 4.500 3.937 3.649 4.222 . 0 0 "[ . 1 . 2]" 1
158 1 13 SER HA 1 14 ASP H 5.000 . 6.000 2.928 2.324 3.592 . 0 0 "[ . 1 . 2]" 1
159 1 15 CYS HA 1 16 CYS H 2.500 . 2.700 2.693 2.520 2.788 0.088 4 0 "[ . 1 . 2]" 1
160 1 15 CYS QB 1 16 CYS H 3.000 . 4.500 2.193 1.953 3.149 . 0 0 "[ . 1 . 2]" 1
161 1 15 CYS HA 1 19 LEU QB 4.000 . 6.000 5.148 4.959 5.239 . 0 0 "[ . 1 . 2]" 1
162 1 15 CYS HA 1 19 LEU QD 4.000 . 6.500 4.296 4.041 4.443 . 0 0 "[ . 1 . 2]" 1
163 1 15 CYS QB 1 19 LEU H 4.000 . 6.000 5.095 4.917 5.256 . 0 0 "[ . 1 . 2]" 1
164 1 15 CYS QB 1 19 LEU QB 2.500 . 4.700 3.006 2.721 3.253 . 0 0 "[ . 1 . 2]" 1
165 1 15 CYS QB 1 19 LEU QD 2.500 . 5.200 2.837 2.586 3.414 . 0 0 "[ . 1 . 2]" 1
166 1 15 CYS QB 1 20 ALA H 4.000 . 6.000 5.289 5.010 5.415 . 0 0 "[ . 1 . 2]" 1
167 1 15 CYS QB 1 30 CYS QB 2.500 . 4.700 1.902 1.770 2.013 0.030 18 0 "[ . 1 . 2]" 1
168 1 15 CYS QB 1 30 CYS HA 4.000 . 6.000 4.288 3.984 4.422 . 0 0 "[ . 1 . 2]" 1
169 1 15 CYS QB 1 19 LEU HA 5.000 . 7.000 5.839 5.554 6.120 . 0 0 "[ . 1 . 2]" 1
170 1 15 CYS HA 1 30 CYS QB 3.000 . 4.500 4.055 3.912 4.142 . 0 0 "[ . 1 . 2]" 1
171 1 16 CYS HA 1 17 PRO HB3 5.000 . 6.000 5.241 5.222 5.265 . 0 0 "[ . 1 . 2]" 1
172 1 16 CYS HA 1 17 PRO HB2 5.000 . 6.000 5.411 5.365 5.475 . 0 0 "[ . 1 . 2]" 1
173 1 16 CYS HA 1 17 PRO QG 4.000 . 6.000 3.868 3.828 3.925 . 0 0 "[ . 1 . 2]" 1
174 1 16 CYS HA 1 17 PRO QD 2.500 . 3.700 1.913 1.877 1.962 . 0 0 "[ . 1 . 2]" 1
175 1 16 CYS HB3 1 17 PRO QG 4.000 . 6.000 4.295 4.033 4.523 . 0 0 "[ . 1 . 2]" 1
176 1 16 CYS HB3 1 17 PRO QD 2.500 . 3.700 2.565 2.264 2.810 . 0 0 "[ . 1 . 2]" 1
177 1 16 CYS HB2 1 17 PRO QD 3.000 . 4.500 3.673 3.494 3.850 . 0 0 "[ . 1 . 2]" 1
178 1 16 CYS H 1 18 HIS QB 5.000 . 7.000 5.245 5.014 5.412 . 0 0 "[ . 1 . 2]" 1
179 1 16 CYS H 1 19 LEU HG 5.000 . 6.000 5.289 5.078 5.548 . 0 0 "[ . 1 . 2]" 1
180 1 16 CYS H 1 19 LEU QB 4.000 . 6.000 3.554 3.305 3.856 . 0 0 "[ . 1 . 2]" 1
181 1 16 CYS H 1 19 LEU QD 3.000 . 5.000 2.369 2.048 2.644 . 0 0 "[ . 1 . 2]" 1
182 1 16 CYS HA 1 19 LEU QD 4.000 . 6.500 3.790 3.562 4.086 . 0 0 "[ . 1 . 2]" 1
183 1 16 CYS HB3 1 19 LEU QD 2.500 . 4.200 2.282 1.952 2.716 . 0 0 "[ . 1 . 2]" 1
184 1 16 CYS HB2 1 19 LEU QD 2.500 . 4.200 2.135 1.768 2.543 0.032 11 0 "[ . 1 . 2]" 1
185 1 16 CYS H 1 30 CYS QB 4.000 . 6.000 4.428 4.193 4.888 . 0 0 "[ . 1 . 2]" 1
186 1 16 CYS HB3 1 18 HIS HB2 2.500 . 2.700 2.727 2.695 2.761 0.061 5 0 "[ . 1 . 2]" 1
187 1 16 CYS HB2 1 18 HIS HB2 4.000 . 5.000 4.228 4.005 4.376 . 0 0 "[ . 1 . 2]" 1
188 1 16 CYS H 1 17 PRO QD 4.000 . 6.000 4.289 4.265 4.297 . 0 0 "[ . 1 . 2]" 1
189 1 16 CYS HB3 1 18 HIS H 4.000 . 5.000 2.151 2.104 2.202 . 0 0 "[ . 1 . 2]" 1
190 1 17 PRO HB3 1 18 HIS H 4.000 . 5.000 4.427 4.398 4.456 . 0 0 "[ . 1 . 2]" 1
191 1 17 PRO HB2 1 18 HIS H 3.000 . 3.500 3.472 3.427 3.521 0.021 20 0 "[ . 1 . 2]" 1
192 1 17 PRO HB3 1 18 HIS HD2 4.000 . 6.000 5.348 5.328 5.385 . 0 0 "[ . 1 . 2]" 1
193 1 17 PRO HB2 1 18 HIS HD2 3.000 . 3.500 3.588 3.569 3.620 0.120 13 0 "[ . 1 . 2]" 1
194 1 17 PRO QG 1 18 HIS H 4.000 . 6.000 3.676 3.612 3.751 . 0 0 "[ . 1 . 2]" 1
195 1 17 PRO QD 1 19 LEU H 4.000 . 6.000 4.818 4.711 4.931 . 0 0 "[ . 1 . 2]" 1
196 1 17 PRO HA 1 18 HIS H 4.000 . 5.000 3.426 3.406 3.438 . 0 0 "[ . 1 . 2]" 1
197 1 17 PRO HA 1 19 LEU H 4.000 . 5.000 3.445 3.374 3.551 . 0 0 "[ . 1 . 2]" 1
198 1 17 PRO QD 1 19 LEU QD 4.000 . 7.500 3.991 3.839 4.183 . 0 0 "[ . 1 . 2]" 1
199 1 17 PRO QD 1 18 HIS H 4.000 . 6.000 2.854 2.805 2.913 . 0 0 "[ . 1 . 2]" 1
200 1 18 HIS H 1 19 LEU H 2.500 . 2.700 2.666 2.546 2.734 0.034 20 0 "[ . 1 . 2]" 1
201 1 18 HIS HA 1 19 LEU H 3.000 . 3.500 3.185 3.129 3.282 . 0 0 "[ . 1 . 2]" 1
202 1 18 HIS HB3 1 32 TRP HE3 3.000 . 3.500 3.196 2.931 3.319 . 0 0 "[ . 1 . 2]" 1
203 1 18 HIS HB2 1 32 TRP HE3 4.000 . 5.000 4.945 4.678 5.027 0.027 14 0 "[ . 1 . 2]" 1
204 1 18 HIS HB3 1 32 TRP HZ3 3.000 . 3.500 3.433 3.246 3.516 0.016 6 0 "[ . 1 . 2]" 1
205 1 18 HIS HB2 1 32 TRP HZ3 4.000 . 5.000 4.904 4.620 5.019 0.019 7 0 "[ . 1 . 2]" 1
206 1 18 HIS H 1 19 LEU HG 4.000 . 5.000 4.457 4.258 4.576 . 0 0 "[ . 1 . 2]" 1
207 1 18 HIS HB2 1 19 LEU QD 4.000 . 6.500 2.834 2.414 3.198 . 0 0 "[ . 1 . 2]" 1
208 1 18 HIS HB3 1 19 LEU HG 4.000 . 5.000 3.143 2.993 3.267 . 0 0 "[ . 1 . 2]" 1
209 1 18 HIS H 1 19 LEU QB 4.000 . 6.000 4.281 4.172 4.428 . 0 0 "[ . 1 . 2]" 1
210 1 18 HIS H 1 19 LEU QD 4.000 . 7.500 2.587 2.301 2.862 . 0 0 "[ . 1 . 2]" 1
211 1 19 LEU H 1 20 ALA H 4.000 . 5.000 4.412 4.353 4.450 . 0 0 "[ . 1 . 2]" 1
212 1 19 LEU HA 1 20 ALA H 2.500 . 2.700 2.635 2.534 2.709 0.009 6 0 "[ . 1 . 2]" 1
213 1 19 LEU QB 1 20 ALA H 2.500 . 3.700 2.184 1.990 2.333 . 0 0 "[ . 1 . 2]" 1
214 1 19 LEU QD 1 20 ALA H 4.000 . 6.500 3.561 3.387 3.755 . 0 0 "[ . 1 . 2]" 1
215 1 19 LEU QB 1 30 CYS QB 3.000 . 5.500 3.195 2.930 3.722 . 0 0 "[ . 1 . 2]" 1
216 1 19 LEU QD 1 30 CYS QB 3.000 . 6.000 3.274 3.095 3.560 . 0 0 "[ . 1 . 2]" 1
217 1 19 LEU HA 1 31 VAL H 5.000 . 6.000 5.578 5.403 5.766 . 0 0 "[ . 1 . 2]" 1
218 1 19 LEU QB 1 31 VAL H 4.000 . 6.000 3.918 3.677 4.043 . 0 0 "[ . 1 . 2]" 1
219 1 19 LEU QD 1 31 VAL H 4.000 . 6.500 4.298 3.973 4.455 . 0 0 "[ . 1 . 2]" 1
220 1 19 LEU QD 1 31 VAL HA 4.000 . 6.500 3.236 3.015 3.421 . 0 0 "[ . 1 . 2]" 1
221 1 19 LEU QD 1 31 VAL QG 4.000 . 8.500 3.979 3.728 4.096 . 0 0 "[ . 1 . 2]" 1
222 1 19 LEU HA 1 32 TRP HE3 4.000 . 5.000 4.115 3.728 4.522 . 0 0 "[ . 1 . 2]" 1
223 1 19 LEU HA 1 32 TRP HB3 5.000 . 6.000 5.249 5.031 5.506 . 0 0 "[ . 1 . 2]" 1
224 1 19 LEU HA 1 32 TRP HB2 5.000 . 6.000 4.560 4.343 4.835 . 0 0 "[ . 1 . 2]" 1
225 1 19 LEU HG 1 32 TRP HE3 3.000 . 3.500 2.918 2.710 3.104 . 0 0 "[ . 1 . 2]" 1
226 1 19 LEU HG 1 32 TRP HZ3 4.000 . 5.000 4.900 4.776 5.004 0.004 14 0 "[ . 1 . 2]" 1
227 1 19 LEU QD 1 32 TRP H 4.000 . 6.500 2.410 2.220 2.612 . 0 0 "[ . 1 . 2]" 1
228 1 19 LEU QD 1 32 TRP HA 2.500 . 4.200 1.964 1.829 2.119 . 0 0 "[ . 1 . 2]" 1
229 1 19 LEU QD 1 32 TRP HD1 5.000 . 7.500 4.974 4.802 5.141 . 0 0 "[ . 1 . 2]" 1
230 1 19 LEU QD 1 32 TRP HE3 3.000 . 5.000 3.230 3.030 3.370 . 0 0 "[ . 1 . 2]" 1
231 1 19 LEU QD 1 32 TRP HZ3 4.000 . 6.500 4.738 4.576 4.820 . 0 0 "[ . 1 . 2]" 1
232 1 19 LEU QD 1 32 TRP HB3 4.000 . 6.500 2.975 2.769 3.196 . 0 0 "[ . 1 . 2]" 1
233 1 19 LEU QD 1 32 TRP HB2 4.000 . 6.500 2.043 1.838 2.408 . 0 0 "[ . 1 . 2]" 1
234 1 19 LEU HA 1 33 ASP H 2.500 . 2.700 2.155 1.863 2.519 . 0 0 "[ . 1 . 2]" 1
235 1 19 LEU QD 1 33 ASP H 3.000 . 5.000 3.665 3.545 3.799 . 0 0 "[ . 1 . 2]" 1
236 1 19 LEU HG 1 33 ASP H 4.000 . 5.000 3.105 2.879 3.296 . 0 0 "[ . 1 . 2]" 1
237 1 19 LEU HG 1 20 ALA H 4.000 . 5.000 4.322 4.239 4.413 . 0 0 "[ . 1 . 2]" 1
238 1 19 LEU HA 1 20 ALA MB 4.000 . 6.500 3.759 3.694 3.850 . 0 0 "[ . 1 . 2]" 1
239 1 19 LEU HG 1 30 CYS QB 5.000 . 7.000 5.654 5.379 6.100 . 0 0 "[ . 1 . 2]" 1
240 1 19 LEU HA 1 33 ASP QB 4.000 . 6.000 2.792 2.221 3.320 . 0 0 "[ . 1 . 2]" 1
241 1 19 LEU QB 1 32 TRP HA 4.000 . 5.000 2.705 2.420 3.004 . 0 0 "[ . 1 . 2]" 1
242 1 19 LEU QB 1 30 CYS HA 4.000 . 6.000 4.180 3.977 4.380 . 0 0 "[ . 1 . 2]" 1
243 1 19 LEU QB 1 33 ASP H 4.000 . 6.000 3.967 3.734 4.260 . 0 0 "[ . 1 . 2]" 1
244 1 19 LEU HG 1 32 TRP H 4.000 . 5.000 4.399 4.109 4.784 . 0 0 "[ . 1 . 2]" 1
245 1 19 LEU HA 1 32 TRP H 5.000 . 6.000 4.775 4.511 5.089 . 0 0 "[ . 1 . 2]" 1
246 1 20 ALA HA 1 21 CYS H 2.500 . 2.700 2.351 2.271 2.519 . 0 0 "[ . 1 . 2]" 1
247 1 20 ALA MB 1 21 CYS H 3.000 . 5.000 2.830 2.424 2.995 . 0 0 "[ . 1 . 2]" 1
248 1 20 ALA H 1 30 CYS HA 4.000 . 5.000 4.043 3.786 4.403 . 0 0 "[ . 1 . 2]" 1
249 1 20 ALA H 1 31 VAL H 3.000 . 3.500 3.295 3.051 3.369 . 0 0 "[ . 1 . 2]" 1
250 1 20 ALA H 1 31 VAL HB 5.000 . 6.000 5.195 5.083 5.369 . 0 0 "[ . 1 . 2]" 1
251 1 20 ALA H 1 31 VAL QG 3.000 . 5.000 3.079 2.944 3.269 . 0 0 "[ . 1 . 2]" 1
252 1 20 ALA H 1 32 TRP HA 4.000 . 5.000 3.767 3.557 3.960 . 0 0 "[ . 1 . 2]" 1
253 1 20 ALA H 1 33 ASP H 4.000 . 5.000 4.186 3.891 4.673 . 0 0 "[ . 1 . 2]" 1
254 1 20 ALA H 1 33 ASP HA 4.000 . 5.000 4.612 4.158 4.976 . 0 0 "[ . 1 . 2]" 1
255 1 20 ALA H 1 33 ASP QB 4.000 . 6.000 4.149 3.038 4.824 . 0 0 "[ . 1 . 2]" 1
256 1 20 ALA MB 1 33 ASP HA 4.000 . 6.500 3.657 2.989 4.039 . 0 0 "[ . 1 . 2]" 1
257 1 20 ALA MB 1 33 ASP QB 3.000 . 6.000 3.372 2.224 4.268 . 0 0 "[ . 1 . 2]" 1
258 1 20 ALA MB 1 33 ASP H 4.000 . 6.500 4.552 4.184 5.127 . 0 0 "[ . 1 . 2]" 1
259 1 20 ALA H 1 21 CYS HB2 5.000 . 6.000 5.930 5.716 6.012 0.012 16 0 "[ . 1 . 2]" 1
260 1 20 ALA HA 1 33 ASP QB 5.000 . 7.000 5.158 4.093 5.977 . 0 0 "[ . 1 . 2]" 1
261 1 20 ALA MB 1 22 LYS QE 2.500 . 5.700 2.741 1.611 4.099 0.189 1 0 "[ . 1 . 2]" 1
262 1 21 CYS HA 1 22 LYS H 3.000 . 3.500 2.416 2.223 2.858 . 0 0 "[ . 1 . 2]" 1
263 1 21 CYS HA 1 22 LYS QB 4.000 . 6.000 4.694 4.443 4.969 . 0 0 "[ . 1 . 2]" 1
264 1 21 CYS HA 1 30 CYS QB 4.000 . 6.000 3.518 3.222 3.863 . 0 0 "[ . 1 . 2]" 1
265 1 21 CYS HA 1 31 VAL H 3.000 . 3.500 3.544 3.455 3.580 0.080 17 0 "[ . 1 . 2]" 1
266 1 21 CYS HB2 1 30 CYS HA 4.000 . 5.000 4.307 4.132 4.496 . 0 0 "[ . 1 . 2]" 1
267 1 21 CYS HA 1 23 SER H 5.000 . 6.000 5.658 4.946 6.162 0.162 16 0 "[ . 1 . 2]" 1
268 1 22 LYS HA 1 23 SER H 2.500 . 2.700 2.253 2.221 2.360 . 0 0 "[ . 1 . 2]" 1
269 1 22 LYS QB 1 23 SER H 3.000 . 4.500 3.462 2.875 3.874 . 0 0 "[ . 1 . 2]" 1
270 1 22 LYS QG 1 23 SER H 4.000 . 6.000 4.370 4.097 4.569 . 0 0 "[ . 1 . 2]" 1
271 1 22 LYS QZ 1 31 VAL QG 5.000 . 9.000 3.914 2.405 5.114 . 0 0 "[ . 1 . 2]" 1
272 1 22 LYS QG 1 31 VAL QG 4.000 . 7.500 2.385 1.696 3.423 0.104 16 0 "[ . 1 . 2]" 1
273 1 22 LYS QG 1 31 VAL H 4.000 . 5.000 3.631 3.000 4.545 . 0 0 "[ . 1 . 2]" 1
274 1 22 LYS QB 1 23 SER QB 5.000 . 8.000 5.199 4.782 5.638 . 0 0 "[ . 1 . 2]" 1
275 1 22 LYS QB 1 31 VAL QG 3.000 . 6.000 2.997 1.728 3.763 0.072 13 0 "[ . 1 . 2]" 1
276 1 22 LYS H 1 29 ILE H 5.000 . 6.000 4.449 3.580 5.688 . 0 0 "[ . 1 . 2]" 1
277 1 23 SER HA 1 24 LYS H 2.500 . 2.700 2.463 2.253 2.729 0.029 12 0 "[ . 1 . 2]" 1
278 1 23 SER HA 1 24 LYS QB 4.000 . 6.000 4.434 4.061 4.994 . 0 0 "[ . 1 . 2]" 1
279 1 23 SER QB 1 24 LYS H 4.000 . 6.000 2.821 2.166 3.933 . 0 0 "[ . 1 . 2]" 1
280 1 23 SER QB 1 24 LYS QG 4.000 . 5.000 3.983 3.765 4.083 . 0 0 "[ . 1 . 2]" 1
281 1 23 SER QB 1 27 ARG QG 4.000 . 7.000 4.803 3.532 5.613 . 0 0 "[ . 1 . 2]" 1
282 1 23 SER QB 1 27 ARG QB 5.000 . 8.000 4.999 4.266 5.954 . 0 0 "[ . 1 . 2]" 1
283 1 23 SER H 1 26 PRO QG 4.000 . 6.000 5.020 4.701 5.131 . 0 0 "[ . 1 . 2]" 1
284 1 23 SER H 1 31 VAL QG 4.000 . 6.500 4.196 3.726 4.843 . 0 0 "[ . 1 . 2]" 1
285 1 23 SER HA 1 29 ILE H 4.000 . 5.000 4.810 3.513 5.083 0.083 15 0 "[ . 1 . 2]" 1
286 1 24 LYS HA 1 25 TRP H 3.000 . 3.500 2.915 2.665 3.067 . 0 0 "[ . 1 . 2]" 1
287 1 24 LYS HA 1 25 TRP HB3 4.000 . 5.000 4.794 4.666 4.876 . 0 0 "[ . 1 . 2]" 1
288 1 24 LYS HA 1 25 TRP HB2 4.000 . 5.000 4.925 4.868 5.053 0.053 3 0 "[ . 1 . 2]" 1
289 1 24 LYS QB 1 25 TRP H 4.000 . 6.000 3.897 3.631 4.057 . 0 0 "[ . 1 . 2]" 1
290 1 24 LYS QG 1 25 TRP H 4.000 . 6.000 3.896 3.224 4.371 . 0 0 "[ . 1 . 2]" 1
291 1 24 LYS HA 1 27 ARG QG 5.000 . 7.000 5.704 4.707 6.261 . 0 0 "[ . 1 . 2]" 1
292 1 25 TRP HA 1 26 PRO HA 4.000 . 5.000 4.893 4.862 4.916 . 0 0 "[ . 1 . 2]" 1
293 1 25 TRP HE1 1 26 PRO HA 4.000 . 5.000 4.747 4.399 5.012 0.012 11 0 "[ . 1 . 2]" 1
294 1 25 TRP HE1 1 26 PRO QB 5.000 . 7.000 5.284 4.825 5.723 . 0 0 "[ . 1 . 2]" 1
295 1 25 TRP HE3 1 26 PRO HA 5.000 . 6.000 5.111 4.636 5.652 . 0 0 "[ . 1 . 2]" 1
296 1 25 TRP HA 1 27 ARG H 4.000 . 5.000 3.867 3.551 4.639 . 0 0 "[ . 1 . 2]" 1
297 1 25 TRP HE3 1 27 ARG QD 4.000 . 6.000 4.806 3.971 5.371 . 0 0 "[ . 1 . 2]" 1
298 1 25 TRP HA 1 27 ARG QB 4.000 . 6.000 5.219 4.348 5.542 . 0 0 "[ . 1 . 2]" 1
299 1 25 TRP HA 1 27 ARG QG 4.000 . 6.000 3.701 3.049 4.422 . 0 0 "[ . 1 . 2]" 1
300 1 25 TRP HD1 1 26 PRO QD 3.000 . 4.500 2.393 1.967 2.802 . 0 0 "[ . 1 . 2]" 1
301 1 25 TRP HB3 1 26 PRO HA 4.000 . 5.000 4.752 4.668 4.864 . 0 0 "[ . 1 . 2]" 1
302 1 26 PRO HA 1 27 ARG H 3.000 . 3.500 3.463 3.400 3.555 0.055 18 0 "[ . 1 . 2]" 1
303 1 26 PRO QD 1 27 ARG H 4.000 . 6.000 2.867 2.780 2.981 . 0 0 "[ . 1 . 2]" 1
304 1 26 PRO HA 1 29 ILE QG 4.000 . 6.000 4.525 3.563 5.247 . 0 0 "[ . 1 . 2]" 1
305 1 26 PRO QG 1 27 ARG H 4.000 . 6.000 3.375 2.830 3.714 . 0 0 "[ . 1 . 2]" 1
306 1 26 PRO QB 1 29 ILE QG 3.000 . 5.500 2.005 1.612 2.751 0.188 13 0 "[ . 1 . 2]" 1
307 1 26 PRO QB 1 29 ILE MG 3.000 . 6.000 2.045 1.730 3.195 0.070 17 0 "[ . 1 . 2]" 1
308 1 26 PRO QG 1 29 ILE QG 3.000 . 5.500 2.206 1.937 2.998 . 0 0 "[ . 1 . 2]" 1
309 1 27 ARG HA 1 28 ASN H 2.500 . 2.700 2.348 2.157 2.746 0.046 3 0 "[ . 1 . 2]" 1
310 1 27 ARG HE 1 29 ILE MG 5.000 . 7.500 5.845 5.196 6.292 . 0 0 "[ . 1 . 2]" 1
311 1 27 ARG QG 1 29 ILE MG 4.000 . 7.500 5.155 4.320 5.449 . 0 0 "[ . 1 . 2]" 1
312 1 27 ARG QG 1 28 ASN H 4.000 . 6.000 4.239 3.850 4.559 . 0 0 "[ . 1 . 2]" 1
313 1 28 ASN HA 1 29 ILE H 3.000 . 3.500 2.518 2.274 3.028 . 0 0 "[ . 1 . 2]" 1
314 1 29 ILE HA 1 30 CYS H 2.500 . 2.700 2.665 2.612 2.754 0.054 6 0 "[ . 1 . 2]" 1
315 1 29 ILE HB 1 30 CYS QB 3.000 . 4.500 4.177 4.062 4.243 . 0 0 "[ . 1 . 2]" 1
316 1 29 ILE MG 1 30 CYS H 3.000 . 5.000 3.743 3.662 3.771 . 0 0 "[ . 1 . 2]" 1
317 1 29 ILE MD 1 30 CYS H 5.000 . 7.500 1.927 1.839 2.011 . 0 0 "[ . 1 . 2]" 1
318 1 29 ILE QG 1 30 CYS H 4.000 . 6.000 3.504 3.404 3.599 . 0 0 "[ . 1 . 2]" 1
319 1 29 ILE HB 1 30 CYS H 3.000 . 3.500 2.128 2.002 2.174 . 0 0 "[ . 1 . 2]" 1
320 1 29 ILE HA 1 30 CYS QB 4.000 . 6.000 3.832 3.754 3.947 . 0 0 "[ . 1 . 2]" 1
321 1 30 CYS HA 1 31 VAL H 2.500 . 2.700 2.237 2.216 2.268 . 0 0 "[ . 1 . 2]" 1
322 1 30 CYS QB 1 31 VAL H 4.000 . 6.000 3.869 3.728 3.962 . 0 0 "[ . 1 . 2]" 1
323 1 30 CYS H 1 31 VAL H 5.000 . 6.000 4.218 4.124 4.332 . 0 0 "[ . 1 . 2]" 1
324 1 30 CYS HA 1 31 VAL QG 3.000 . 5.000 3.314 3.220 3.378 . 0 0 "[ . 1 . 2]" 1
325 1 30 CYS H 1 31 VAL HA 5.000 . 6.000 4.791 4.716 4.909 . 0 0 "[ . 1 . 2]" 1
326 1 31 VAL HA 1 32 TRP H 3.000 . 3.500 2.210 2.167 2.305 . 0 0 "[ . 1 . 2]" 1
327 1 31 VAL HB 1 32 TRP H 3.000 . 3.500 3.230 2.834 3.478 . 0 0 "[ . 1 . 2]" 1
328 1 31 VAL QG 1 32 TRP H 4.000 . 6.500 3.501 3.342 3.561 . 0 0 "[ . 1 . 2]" 1
329 1 31 VAL QG 1 33 ASP H 5.000 . 7.500 5.011 4.719 5.203 . 0 0 "[ . 1 . 2]" 1
330 1 31 VAL QG 1 32 TRP HA 5.000 . 7.500 4.487 4.189 4.587 . 0 0 "[ . 1 . 2]" 1
331 1 31 VAL QG 1 33 ASP HA 4.000 . 6.500 4.160 3.856 4.311 . 0 0 "[ . 1 . 2]" 1
332 1 31 VAL QG 1 32 TRP HD1 5.000 . 7.500 5.183 4.887 5.416 . 0 0 "[ . 1 . 2]" 1
333 1 31 VAL HA 1 32 TRP HB3 5.000 . 6.000 4.118 4.030 4.161 . 0 0 "[ . 1 . 2]" 1
334 1 31 VAL HA 1 32 TRP HB2 5.000 . 6.000 5.021 4.967 5.109 . 0 0 "[ . 1 . 2]" 1
335 1 31 VAL QG 1 32 TRP HB3 4.000 . 6.000 4.611 4.535 4.665 . 0 0 "[ . 1 . 2]" 1
336 1 32 TRP HA 1 33 ASP H 2.500 . 2.700 2.291 2.251 2.394 . 0 0 "[ . 1 . 2]" 1
337 1 32 TRP HE3 1 33 ASP H 3.000 . 3.500 3.012 2.475 3.396 . 0 0 "[ . 1 . 2]" 1
338 1 32 TRP HB3 1 33 ASP H 4.000 . 5.000 4.367 4.209 4.444 . 0 0 "[ . 1 . 2]" 1
339 1 32 TRP HB2 1 33 ASP H 4.000 . 5.000 3.813 3.569 3.940 . 0 0 "[ . 1 . 2]" 1
340 1 32 TRP HD1 1 33 ASP H 4.000 . 5.000 4.900 4.551 5.013 0.013 19 0 "[ . 1 . 2]" 1
341 1 32 TRP H 1 33 ASP H 4.000 . 5.000 4.674 4.647 4.708 . 0 0 "[ . 1 . 2]" 1
342 1 32 TRP HE1 1 35 SER H 5.000 . 6.000 4.707 2.660 5.940 . 0 0 "[ . 1 . 2]" 1
343 1 32 TRP HA 1 33 ASP QB 4.000 . 6.000 4.095 3.843 4.412 . 0 0 "[ . 1 . 2]" 1
344 1 33 ASP HA 1 34 GLY H 3.000 . 3.500 2.591 2.209 3.458 . 0 0 "[ . 1 . 2]" 1
345 1 33 ASP QB 1 34 GLY H 4.000 . 6.000 2.987 1.832 3.997 . 0 0 "[ . 1 . 2]" 1
346 1 33 ASP HA 1 35 SER H 4.000 . 5.000 3.955 2.970 5.014 0.014 5 0 "[ . 1 . 2]" 1
347 1 33 ASP H 1 34 GLY H 4.000 . 5.000 4.286 3.509 4.697 . 0 0 "[ . 1 . 2]" 1
348 1 33 ASP H 1 35 SER H 5.000 . 6.000 5.683 5.159 6.009 0.009 15 0 "[ . 1 . 2]" 1
349 1 34 GLY QA 1 35 SER H 2.500 . 3.700 2.724 2.268 2.938 . 0 0 "[ . 1 . 2]" 1
350 1 34 GLY QA 1 36 VAL H 3.000 . 4.500 3.823 3.494 4.086 . 0 0 "[ . 1 . 2]" 1
351 1 34 GLY H 1 35 SER H 4.000 . 5.000 2.612 1.863 4.194 . 0 0 "[ . 1 . 2]" 1
352 1 34 GLY QA 1 35 SER HA 3.000 . 4.500 4.088 3.998 4.156 . 0 0 "[ . 1 . 2]" 1
353 1 35 SER H 1 36 VAL H 4.000 . 5.000 3.706 3.463 4.020 . 0 0 "[ . 1 . 2]" 1
354 1 35 SER HA 1 36 VAL H 2.500 . 2.700 2.569 2.404 2.706 0.006 4 0 "[ . 1 . 2]" 1
355 1 35 SER QB 1 36 VAL H 4.000 . 6.000 4.011 3.925 4.086 . 0 0 "[ . 1 . 2]" 1
356 1 2 CYS H 1 2 CYS HA 3.000 . 3.500 2.894 2.794 2.960 . 0 0 "[ . 1 . 2]" 1
357 1 2 CYS H 1 2 CYS QB 2.500 . 3.700 1.983 1.901 2.274 . 0 0 "[ . 1 . 2]" 1
358 1 2 CYS HA 1 2 CYS QB 2.500 . 3.700 2.329 2.158 2.550 . 0 0 "[ . 1 . 2]" 1
359 1 3 VAL H 1 3 VAL HA 3.000 . 3.500 2.993 2.982 3.003 . 0 0 "[ . 1 . 2]" 1
360 1 3 VAL H 1 3 VAL HB 2.500 . 2.700 2.723 2.671 2.754 0.054 12 0 "[ . 1 . 2]" 1
361 1 3 VAL H 1 3 VAL QG 2.500 . 4.200 2.515 2.258 2.739 . 0 0 "[ . 1 . 2]" 1
362 1 3 VAL HA 1 3 VAL HB 3.000 . 3.500 3.029 3.021 3.039 . 0 0 "[ . 1 . 2]" 1
363 1 3 VAL HA 1 3 VAL QG 2.500 . 4.200 2.069 2.019 2.123 . 0 0 "[ . 1 . 2]" 1
364 1 4 ARG H 1 4 ARG QB 2.500 . 3.700 2.685 2.459 3.000 . 0 0 "[ . 1 . 2]" 1
365 1 4 ARG H 1 4 ARG QG 2.500 . 3.700 2.067 1.810 2.428 . 0 0 "[ . 1 . 2]" 1
366 1 4 ARG H 1 4 ARG QD 4.000 . 6.000 3.484 1.860 4.327 . 0 0 "[ . 1 . 2]" 1
367 1 4 ARG HA 1 4 ARG QB 2.500 . 3.700 2.222 2.190 2.323 . 0 0 "[ . 1 . 2]" 1
368 1 4 ARG HA 1 4 ARG QG 3.000 . 4.500 3.154 2.417 3.436 . 0 0 "[ . 1 . 2]" 1
369 1 4 ARG HA 1 4 ARG HE 5.000 . 6.000 5.457 4.831 5.986 . 0 0 "[ . 1 . 2]" 1
370 1 4 ARG HA 1 4 ARG QD 4.000 . 6.000 4.037 3.423 4.402 . 0 0 "[ . 1 . 2]" 1
371 1 4 ARG QB 1 4 ARG QD 2.500 . 4.700 2.086 1.910 2.386 . 0 0 "[ . 1 . 2]" 1
372 1 4 ARG QB 1 4 ARG HE 4.000 . 6.000 3.483 2.639 4.303 . 0 0 "[ . 1 . 2]" 1
373 1 5 PHE H 1 5 PHE HA 2.500 . 2.700 2.750 2.726 2.775 0.075 11 0 "[ . 1 . 2]" 1
374 1 5 PHE H 1 5 PHE QB 2.500 . 3.700 1.949 1.928 1.969 . 0 0 "[ . 1 . 2]" 1
375 1 5 PHE H 1 5 PHE QD 3.000 . 5.500 3.887 3.795 3.943 . 0 0 "[ . 1 . 2]" 1
376 1 5 PHE HA 1 5 PHE QB 2.500 . 3.700 2.519 2.508 2.529 . 0 0 "[ . 1 . 2]" 1
377 1 5 PHE HA 1 5 PHE QD 2.500 . 4.700 2.222 1.908 2.409 . 0 0 "[ . 1 . 2]" 1
378 1 5 PHE HA 1 5 PHE QE 4.000 . 7.000 4.129 3.982 4.179 . 0 0 "[ . 1 . 2]" 1
379 1 5 PHE QB 1 5 PHE QD 2.500 . 5.700 2.241 2.207 2.285 . 0 0 "[ . 1 . 2]" 1
380 1 6 TRP H 1 6 TRP HA 2.500 . 2.700 2.360 2.353 2.364 . 0 0 "[ . 1 . 2]" 1
381 1 6 TRP H 1 6 TRP HD1 4.000 . 5.000 3.912 3.754 4.107 . 0 0 "[ . 1 . 2]" 1
382 1 6 TRP H 1 6 TRP HE3 4.000 . 5.000 4.050 3.709 4.423 . 0 0 "[ . 1 . 2]" 1
383 1 6 TRP HA 1 6 TRP QB 2.500 . 3.700 2.321 2.292 2.339 . 0 0 "[ . 1 . 2]" 1
384 1 6 TRP HA 1 6 TRP HD1 4.000 . 5.000 4.532 4.436 4.614 . 0 0 "[ . 1 . 2]" 1
385 1 6 TRP HA 1 6 TRP HE1 5.000 . 6.000 5.670 5.612 5.748 . 0 0 "[ . 1 . 2]" 1
386 1 6 TRP HA 1 6 TRP HE3 3.000 . 3.500 2.507 2.229 2.791 . 0 0 "[ . 1 . 2]" 1
387 1 6 TRP QB 1 6 TRP HD1 2.500 . 3.700 2.505 2.489 2.532 . 0 0 "[ . 1 . 2]" 1
388 1 6 TRP QB 1 6 TRP HE3 3.000 . 4.500 2.827 2.718 2.933 . 0 0 "[ . 1 . 2]" 1
389 1 7 GLY H 1 7 GLY QA 2.500 . 3.700 2.443 2.371 2.489 . 0 0 "[ . 1 . 2]" 1
390 1 8 LYS H 1 8 LYS HA 2.500 . 2.700 2.717 2.710 2.721 0.021 15 0 "[ . 1 . 2]" 1
391 1 8 LYS H 1 8 LYS QB 2.500 . 3.700 2.215 1.984 2.540 . 0 0 "[ . 1 . 2]" 1
392 1 8 LYS H 1 8 LYS QG 3.000 . 4.500 2.998 1.969 4.010 . 0 0 "[ . 1 . 2]" 1
393 1 8 LYS HA 1 8 LYS QB 2.500 . 3.700 2.377 2.196 2.548 . 0 0 "[ . 1 . 2]" 1
394 1 8 LYS HA 1 8 LYS QG 3.000 . 4.500 2.635 1.953 3.344 . 0 0 "[ . 1 . 2]" 1
395 1 9 CYS H 1 9 CYS HA 3.000 . 3.500 2.971 2.946 2.990 . 0 0 "[ . 1 . 2]" 1
396 1 9 CYS H 1 9 CYS QB 3.000 . 4.500 2.520 2.409 2.623 . 0 0 "[ . 1 . 2]" 1
397 1 9 CYS HA 1 9 CYS QB 2.500 . 3.700 2.277 2.260 2.300 . 0 0 "[ . 1 . 2]" 1
398 1 10 SER H 1 10 SER HA 3.000 . 3.500 2.961 2.931 3.005 . 0 0 "[ . 1 . 2]" 1
399 1 10 SER H 1 10 SER QB 3.000 . 4.500 2.766 2.024 3.310 . 0 0 "[ . 1 . 2]" 1
400 1 10 SER HA 1 10 SER QB 2.500 . 3.700 2.307 2.173 2.550 . 0 0 "[ . 1 . 2]" 1
401 1 11 GLN HA 1 11 GLN QG 3.000 . 4.500 2.404 1.913 3.303 . 0 0 "[ . 1 . 2]" 1
402 1 12 THR HA 1 12 THR HB 3.000 . 3.500 2.840 2.405 3.037 . 0 0 "[ . 1 . 2]" 1
403 1 13 SER HA 1 13 SER QB 2.500 . 3.700 2.370 2.240 2.546 . 0 0 "[ . 1 . 2]" 1
404 1 14 ASP HA 1 14 ASP QB 2.500 . 3.700 2.488 2.288 2.549 . 0 0 "[ . 1 . 2]" 1
405 1 15 CYS HA 1 15 CYS QB 2.500 . 3.700 2.213 2.177 2.436 . 0 0 "[ . 1 . 2]" 1
406 1 16 CYS H 1 16 CYS HA 3.000 . 3.500 2.923 2.918 2.928 . 0 0 "[ . 1 . 2]" 1
407 1 16 CYS H 1 16 CYS HB3 3.000 . 3.500 3.243 3.108 3.330 . 0 0 "[ . 1 . 2]" 1
408 1 16 CYS H 1 16 CYS HB2 2.500 . 2.700 1.976 1.943 1.991 . 0 0 "[ . 1 . 2]" 1
409 1 16 CYS HA 1 16 CYS HB3 2.500 . 2.700 2.804 2.761 2.842 0.142 9 0 "[ . 1 . 2]" 1
410 1 16 CYS HA 1 16 CYS HB2 3.000 . 3.500 2.893 2.838 2.941 . 0 0 "[ . 1 . 2]" 1
411 1 17 PRO HA 1 17 PRO HB3 2.500 2.300 2.500 2.274 2.271 2.275 0.029 6 0 "[ . 1 . 2]" 1
412 1 17 PRO HA 1 17 PRO QG 3.000 . 4.500 3.418 3.413 3.425 . 0 0 "[ . 1 . 2]" 1
413 1 17 PRO HB3 1 17 PRO QD 3.000 . 5.500 3.422 3.400 3.443 . 0 0 "[ . 1 . 2]" 1
414 1 17 PRO HB2 1 17 PRO QD 3.000 . 5.500 3.427 3.403 3.448 . 0 0 "[ . 1 . 2]" 1
415 1 18 HIS H 1 18 HIS HA 3.000 . 3.500 2.942 2.925 2.952 . 0 0 "[ . 1 . 2]" 1
416 1 18 HIS H 1 18 HIS HB3 4.000 . 5.000 3.157 3.148 3.167 . 0 0 "[ . 1 . 2]" 1
417 1 18 HIS H 1 18 HIS HB2 3.000 . 3.500 2.000 1.974 2.025 . 0 0 "[ . 1 . 2]" 1
418 1 18 HIS H 1 18 HIS HD2 4.000 . 5.000 3.842 3.771 3.910 . 0 0 "[ . 1 . 2]" 1
419 1 18 HIS HA 1 18 HIS HB3 3.000 . 3.500 2.847 2.842 2.852 . 0 0 "[ . 1 . 2]" 1
420 1 18 HIS HA 1 18 HIS HB2 2.500 . 2.700 2.843 2.839 2.849 0.149 14 0 "[ . 1 . 2]" 1
421 1 18 HIS HA 1 18 HIS HD2 4.000 . 5.000 2.627 2.515 2.839 . 0 0 "[ . 1 . 2]" 1
422 1 18 HIS HB3 1 18 HIS HD2 4.000 . 5.000 3.990 3.982 3.996 . 0 0 "[ . 1 . 2]" 1
423 1 18 HIS HB2 1 18 HIS HD2 3.000 . 3.500 3.154 3.067 3.204 . 0 0 "[ . 1 . 2]" 1
424 1 19 LEU H 1 19 LEU HA 3.000 . 3.500 2.991 2.984 3.000 . 0 0 "[ . 1 . 2]" 1
425 1 19 LEU H 1 19 LEU QB 3.000 . 4.500 2.611 2.513 2.728 . 0 0 "[ . 1 . 2]" 1
426 1 19 LEU H 1 19 LEU HG 3.000 . 3.500 3.404 3.210 3.511 0.011 20 0 "[ . 1 . 2]" 1
427 1 19 LEU H 1 19 LEU QD 4.000 . 6.500 2.499 2.173 2.858 . 0 0 "[ . 1 . 2]" 1
428 1 19 LEU HA 1 19 LEU HG 3.000 . 3.500 2.344 2.279 2.436 . 0 0 "[ . 1 . 2]" 1
429 1 19 LEU HA 1 19 LEU QD 3.000 . 5.500 3.034 2.961 3.099 . 0 0 "[ . 1 . 2]" 1
430 1 19 LEU QB 1 19 LEU QD 2.500 . 5.200 1.741 1.682 1.828 0.118 6 0 "[ . 1 . 2]" 1
431 1 20 ALA H 1 20 ALA HA 3.000 . 3.500 2.990 2.975 3.002 . 0 0 "[ . 1 . 2]" 1
432 1 20 ALA H 1 20 ALA MB 2.500 . 4.200 2.461 2.334 2.599 . 0 0 "[ . 1 . 2]" 1
433 1 21 CYS H 1 21 CYS HA 3.000 . 3.500 2.950 2.924 2.986 . 0 0 "[ . 1 . 2]" 1
434 1 21 CYS H 1 21 CYS HB3 3.000 . 3.500 2.745 2.683 2.801 . 0 0 "[ . 1 . 2]" 1
435 1 21 CYS H 1 21 CYS HB2 4.000 . 5.500 2.260 2.161 2.447 . 0 0 "[ . 1 . 2]" 1
436 1 21 CYS HA 1 21 CYS HB3 3.000 . 3.500 2.997 2.973 3.011 . 0 0 "[ . 1 . 2]" 1
437 1 21 CYS HA 1 21 CYS HB2 2.500 . 2.700 2.662 2.619 2.702 0.002 20 0 "[ . 1 . 2]" 1
438 1 22 LYS HA 1 22 LYS QB 2.500 . 3.700 2.258 2.197 2.460 . 0 0 "[ . 1 . 2]" 1
439 1 22 LYS HA 1 22 LYS QG 3.000 . 4.500 2.962 2.412 3.313 . 0 0 "[ . 1 . 2]" 1
440 1 22 LYS QG 1 22 LYS QZ 4.000 . 7.500 2.870 1.846 3.383 . 0 0 "[ . 1 . 2]" 1
441 1 22 LYS QD 1 22 LYS QZ 3.000 . 6.000 1.963 1.809 2.092 . 0 0 "[ . 1 . 2]" 1
442 1 23 SER H 1 23 SER HA 3.000 . 3.500 2.983 2.939 2.998 . 0 0 "[ . 1 . 2]" 1
443 1 23 SER H 1 23 SER QB 2.500 . 3.700 2.885 2.019 3.212 . 0 0 "[ . 1 . 2]" 1
444 1 23 SER HA 1 23 SER QB 2.500 . 3.700 2.235 2.152 2.520 . 0 0 "[ . 1 . 2]" 1
445 1 24 LYS H 1 24 LYS QB 3.000 . 4.500 2.852 2.514 3.200 . 0 0 "[ . 1 . 2]" 1
446 1 24 LYS H 1 24 LYS QG 4.000 . 6.000 2.292 1.832 3.103 . 0 0 "[ . 1 . 2]" 1
447 1 24 LYS HA 1 24 LYS QB 2.500 . 3.700 2.262 2.199 2.390 . 0 0 "[ . 1 . 2]" 1
448 1 24 LYS HA 1 24 LYS QG 2.500 . 3.700 2.891 2.286 3.310 . 0 0 "[ . 1 . 2]" 1
449 1 25 TRP H 1 25 TRP HA 3.000 . 3.500 2.810 2.764 2.868 . 0 0 "[ . 1 . 2]" 1
450 1 25 TRP H 1 25 TRP HB3 4.000 . 5.000 3.086 2.944 3.175 . 0 0 "[ . 1 . 2]" 1
451 1 25 TRP H 1 25 TRP HB2 4.000 . 5.000 3.759 3.723 3.821 . 0 0 "[ . 1 . 2]" 1
452 1 25 TRP HA 1 25 TRP HB3 3.000 . 3.500 3.005 2.990 3.018 . 0 0 "[ . 1 . 2]" 1
453 1 25 TRP HA 1 25 TRP HB2 2.500 . 2.700 2.333 2.309 2.356 . 0 0 "[ . 1 . 2]" 1
454 1 25 TRP HA 1 25 TRP HD1 4.000 . 5.000 4.838 4.746 4.887 . 0 0 "[ . 1 . 2]" 1
455 1 25 TRP HA 1 25 TRP HE1 5.000 . 6.000 5.979 5.924 6.030 0.030 20 0 "[ . 1 . 2]" 1
456 1 25 TRP HA 1 25 TRP HE3 3.000 . 3.500 2.122 1.894 2.422 . 0 0 "[ . 1 . 2]" 1
457 1 25 TRP HB3 1 25 TRP HD1 3.000 . 3.500 2.563 2.516 2.617 . 0 0 "[ . 1 . 2]" 1
458 1 25 TRP HB2 1 25 TRP HD1 3.000 . 3.500 3.455 3.336 3.579 0.079 13 0 "[ . 1 . 2]" 1
459 1 25 TRP HB3 1 25 TRP HE3 4.000 . 5.000 4.222 4.175 4.249 . 0 0 "[ . 1 . 2]" 1
460 1 25 TRP HB2 1 25 TRP HE3 4.000 . 5.000 3.216 3.001 3.392 . 0 0 "[ . 1 . 2]" 1
461 1 25 TRP HB2 1 25 TRP HE1 5.000 . 6.000 5.087 5.038 5.139 . 0 0 "[ . 1 . 2]" 1
462 1 26 PRO QB 1 26 PRO QD 3.000 . 5.500 3.035 3.027 3.045 . 0 0 "[ . 1 . 2]" 1
463 1 27 ARG H 1 27 ARG QG 2.500 . 3.700 2.816 2.155 3.301 . 0 0 "[ . 1 . 2]" 1
464 1 27 ARG H 1 27 ARG QB 2.500 . 3.700 3.175 2.817 3.433 . 0 0 "[ . 1 . 2]" 1
465 1 27 ARG H 1 27 ARG QD 4.000 . 6.000 4.463 3.239 4.950 . 0 0 "[ . 1 . 2]" 1
466 1 27 ARG HE 1 27 ARG QG 2.500 . 3.700 2.455 1.996 3.129 . 0 0 "[ . 1 . 2]" 1
467 1 27 ARG QB 1 27 ARG HE 4.000 . 6.000 2.334 1.820 3.665 . 0 0 "[ . 1 . 2]" 1
468 1 27 ARG QD 1 27 ARG HE 2.500 . 3.700 2.483 2.352 2.537 . 0 0 "[ . 1 . 2]" 1
469 1 28 ASN H 1 28 ASN HA 3.000 . 3.500 2.426 2.343 2.861 . 0 0 "[ . 1 . 2]" 1
470 1 28 ASN HA 1 28 ASN QB 2.500 . 3.700 2.425 2.195 2.553 . 0 0 "[ . 1 . 2]" 1
471 1 29 ILE HA 1 29 ILE HB 2.500 . 2.700 2.393 2.368 2.435 . 0 0 "[ . 1 . 2]" 1
472 1 29 ILE HA 1 29 ILE MG 2.500 . 4.200 2.414 2.294 2.460 . 0 0 "[ . 1 . 2]" 1
473 1 29 ILE HA 1 29 ILE MD 4.000 . 6.500 3.465 3.441 3.493 . 0 0 "[ . 1 . 2]" 1
474 1 29 ILE HB 1 29 ILE MD 2.500 . 4.200 2.062 2.020 2.119 . 0 0 "[ . 1 . 2]" 1
475 1 29 ILE QG 1 29 ILE MG 3.000 . 5.000 2.094 2.061 2.107 . 0 0 "[ . 1 . 2]" 1
476 1 29 ILE H 1 29 ILE QG 4.000 . 6.000 2.271 2.088 2.410 . 0 0 "[ . 1 . 2]" 1
477 1 29 ILE H 1 29 ILE MG 4.000 . 6.500 2.875 2.623 3.000 . 0 0 "[ . 1 . 2]" 1
478 1 30 CYS H 1 30 CYS QB 2.500 . 3.700 2.349 2.172 2.434 . 0 0 "[ . 1 . 2]" 1
479 1 31 VAL H 1 31 VAL HA 3.000 . 3.500 2.978 2.963 2.997 . 0 0 "[ . 1 . 2]" 1
480 1 31 VAL H 1 31 VAL HB 4.000 . 5.000 3.598 3.565 3.639 . 0 0 "[ . 1 . 2]" 1
481 1 31 VAL H 1 31 VAL QG 2.500 . 4.200 1.796 1.746 1.862 0.054 18 0 "[ . 1 . 2]" 1
482 1 31 VAL HA 1 31 VAL HB 2.500 . 2.700 2.520 2.451 2.565 . 0 0 "[ . 1 . 2]" 1
483 1 31 VAL HA 1 31 VAL QG 2.500 . 4.200 2.203 2.127 2.320 . 0 0 "[ . 1 . 2]" 1
484 1 32 TRP H 1 32 TRP HA 3.000 . 3.500 2.776 2.741 2.883 . 0 0 "[ . 1 . 2]" 1
485 1 32 TRP H 1 32 TRP HB3 3.000 . 3.500 1.996 1.915 2.055 . 0 0 "[ . 1 . 2]" 1
486 1 32 TRP H 1 32 TRP HB2 3.000 . 3.500 2.876 2.814 2.998 . 0 0 "[ . 1 . 2]" 1
487 1 32 TRP HA 1 32 TRP HB3 3.000 . 3.500 2.946 2.933 2.960 . 0 0 "[ . 1 . 2]" 1
488 1 32 TRP HA 1 32 TRP HB2 3.000 . 3.500 2.287 2.281 2.296 . 0 0 "[ . 1 . 2]" 1
489 1 32 TRP HA 1 32 TRP HE3 3.000 . 3.500 3.083 2.932 3.324 . 0 0 "[ . 1 . 2]" 1
490 1 32 TRP HB3 1 32 TRP HE3 4.000 . 5.000 4.210 4.162 4.235 . 0 0 "[ . 1 . 2]" 1
491 1 32 TRP HB2 1 32 TRP HE3 3.000 . 3.500 2.750 2.641 2.819 . 0 0 "[ . 1 . 2]" 1
492 1 32 TRP HB3 1 32 TRP HD1 3.000 . 3.500 2.575 2.537 2.633 . 0 0 "[ . 1 . 2]" 1
493 1 33 ASP H 1 33 ASP HA 3.000 . 3.500 2.933 2.827 3.003 . 0 0 "[ . 1 . 2]" 1
494 1 33 ASP H 1 33 ASP QB 2.500 . 3.700 2.223 1.952 2.739 . 0 0 "[ . 1 . 2]" 1
495 1 33 ASP HA 1 33 ASP QB 2.500 . 3.700 2.409 2.200 2.550 . 0 0 "[ . 1 . 2]" 1
496 1 35 SER H 1 35 SER HA 3.000 . 3.500 2.948 2.908 2.960 . 0 0 "[ . 1 . 2]" 1
497 1 35 SER HA 1 35 SER HB3 2.500 . 2.700 2.436 2.321 2.625 . 0 0 "[ . 1 . 2]" 1
498 1 35 SER HA 1 35 SER HB2 2.500 . 2.700 2.528 2.349 2.669 . 0 0 "[ . 1 . 2]" 1
499 1 36 VAL H 1 36 VAL HA 3.000 . 3.500 2.885 2.360 3.004 . 0 0 "[ . 1 . 2]" 1
500 1 36 VAL H 1 36 VAL HB 3.000 . 3.500 2.934 2.358 3.524 0.024 1 0 "[ . 1 . 2]" 1
501 1 36 VAL H 1 36 VAL QG 3.000 . 5.000 2.248 1.739 2.863 0.061 14 0 "[ . 1 . 2]" 1
502 1 36 VAL HA 1 36 VAL HB 3.000 . 3.500 2.733 2.444 3.038 . 0 0 "[ . 1 . 2]" 1
503 1 36 VAL HA 1 36 VAL QG 3.000 . 5.000 2.175 2.018 2.362 . 0 0 "[ . 1 . 2]" 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 8
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.662
_Distance_constraint_stats_list.Viol_max 0.033
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0331
_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 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.033 0.033 10 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASN 0.033 0.033 10 0 "[ . 1 . 2]"
1 30 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 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 7 GLY O 1 30 CYS N 2.700 2.300 3.300 2.760 2.687 2.884 . 0 0 "[ . 1 . 2]" 2
2 1 7 GLY O 1 30 CYS H 2.000 . 2.300 2.091 2.058 2.222 . 0 0 "[ . 1 . 2]" 2
3 1 9 CYS N 1 28 ASN O 2.700 2.300 3.300 3.038 2.966 3.226 . 0 0 "[ . 1 . 2]" 2
4 1 9 CYS H 1 28 ASN O 2.000 . 2.300 2.119 2.058 2.333 0.033 10 0 "[ . 1 . 2]" 2
5 1 20 ALA O 1 31 VAL N 2.700 2.300 3.300 2.790 2.665 2.920 . 0 0 "[ . 1 . 2]" 2
6 1 20 ALA O 1 31 VAL H 2.000 . 2.300 2.098 2.065 2.179 . 0 0 "[ . 1 . 2]" 2
7 1 20 ALA N 1 31 VAL O 2.700 2.300 3.300 3.023 2.935 3.122 . 0 0 "[ . 1 . 2]" 2
8 1 20 ALA H 1 31 VAL O 2.000 . 2.300 2.101 2.051 2.289 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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