NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
370870 |
1c49   |
4760 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1c49
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 279
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 58.760
_Distance_constraint_stats_list.Viol_max 0.188
_Distance_constraint_stats_list.Viol_rms 0.0075
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0363
_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 THR 0.791 0.180 4 0 "[ . 1 . ]"
1 2 ILE 1.849 0.188 17 0 "[ . 1 . ]"
1 3 SER 0.930 0.188 17 0 "[ . 1 . ]"
1 4 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 5 THR 0.024 0.014 11 0 "[ . 1 . ]"
1 6 ASN 0.005 0.005 17 0 "[ . 1 . ]"
1 7 GLU 0.020 0.008 13 0 "[ . 1 . ]"
1 8 LYS 0.008 0.008 13 0 "[ . 1 . ]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 11 TYR 0.041 0.041 1 0 "[ . 1 . ]"
1 12 PRO 0.041 0.041 1 0 "[ . 1 . ]"
1 13 HIS 0.367 0.045 10 0 "[ . 1 . ]"
1 14 CYS 0.230 0.045 10 0 "[ . 1 . ]"
1 15 LYS 0.358 0.052 16 0 "[ . 1 . ]"
1 16 LYS 0.273 0.052 16 0 "[ . 1 . ]"
1 17 GLU 0.153 0.038 17 0 "[ . 1 . ]"
1 18 THR 0.324 0.083 2 0 "[ . 1 . ]"
1 19 GLY 0.020 0.018 2 0 "[ . 1 . ]"
1 20 TYR 0.188 0.083 2 0 "[ . 1 . ]"
1 21 PRO 0.087 0.022 14 0 "[ . 1 . ]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 23 ALA 0.174 0.069 8 0 "[ . 1 . ]"
1 24 LYS 0.006 0.006 8 0 "[ . 1 . ]"
1 25 CYS 0.006 0.006 5 0 "[ . 1 . ]"
1 26 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 27 ASN 0.046 0.038 1 0 "[ . 1 . ]"
1 28 ARG 0.064 0.038 1 0 "[ . 1 . ]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 30 CYS 0.075 0.030 3 0 "[ . 1 . ]"
1 31 LYS 0.004 0.004 8 0 "[ . 1 . ]"
1 32 CYS 0.021 0.021 1 0 "[ . 1 . ]"
1 33 PHE 0.272 0.069 8 0 "[ . 1 . ]"
1 34 GLY 0.115 0.043 8 0 "[ . 1 . ]"
1 35 ARG 0.035 0.035 3 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 1 THR HA 1 2 ILE H 1.800 . 3.300 3.138 2.749 3.480 0.180 4 0 "[ . 1 . ]" 1
2 1 1 THR HB 1 2 ILE H 1.800 . 2.800 2.021 1.849 2.602 . 0 0 "[ . 1 . ]" 1
3 1 1 THR HG1 1 2 ILE H 1.800 . 4.300 1.938 1.808 2.220 . 0 0 "[ . 1 . ]" 1
4 1 2 ILE HA 1 3 SER H 1.800 . 2.800 2.583 2.230 2.892 0.092 13 0 "[ . 1 . ]" 1
5 1 2 ILE HB 1 3 SER H 1.800 . 3.300 2.929 1.947 3.488 0.188 17 0 "[ . 1 . ]" 1
6 1 2 ILE MD 1 3 SER H 1.800 . 7.000 3.620 1.844 4.965 . 0 0 "[ . 1 . ]" 1
7 1 2 ILE MG 1 3 SER H 1.800 . 4.300 2.484 1.768 3.674 0.032 5 0 "[ . 1 . ]" 1
8 1 2 ILE QG 1 3 SER H 1.800 . 7.000 3.675 1.810 4.537 . 0 0 "[ . 1 . ]" 1
9 1 1 THR MG 1 3 SER H 1.800 . 7.000 5.563 5.109 5.763 . 0 0 "[ . 1 . ]" 1
10 1 3 SER HA 1 4 CYS H 1.800 . 3.300 2.286 2.191 2.793 . 0 0 "[ . 1 . ]" 1
11 1 3 SER QB 1 4 CYS H 1.800 . 6.000 3.655 3.356 3.868 . 0 0 "[ . 1 . ]" 1
12 1 2 ILE MG 1 4 CYS H 1.800 . 7.000 4.614 3.024 5.886 . 0 0 "[ . 1 . ]" 1
13 1 4 CYS HA 1 5 THR H 1.800 . 2.800 2.510 2.233 2.676 . 0 0 "[ . 1 . ]" 1
14 1 4 CYS HB2 1 5 THR H 1.800 . 3.300 2.332 1.910 3.094 . 0 0 "[ . 1 . ]" 1
15 1 4 CYS HA 1 5 THR MG 1.800 . 7.000 3.426 2.966 3.776 . 0 0 "[ . 1 . ]" 1
16 1 4 CYS H 1 5 THR MG 1.800 . 7.000 5.156 4.237 5.693 . 0 0 "[ . 1 . ]" 1
17 1 5 THR MG 1 6 ASN QD 1.800 . 8.000 4.427 2.104 5.719 . 0 0 "[ . 1 . ]" 1
18 1 5 THR H 1 6 ASN H 1.800 . 2.800 2.047 1.852 2.681 . 0 0 "[ . 1 . ]" 1
19 1 5 THR HA 1 6 ASN H 1.800 . 6.000 3.299 2.907 3.591 . 0 0 "[ . 1 . ]" 1
20 1 5 THR HB 1 6 ASN H 1.800 . 6.000 4.243 3.536 4.673 . 0 0 "[ . 1 . ]" 1
21 1 5 THR MG 1 6 ASN H 1.800 . 7.000 3.059 1.795 3.922 0.005 17 0 "[ . 1 . ]" 1
22 1 6 ASN H 1 9 GLN HB2 1.800 . 5.000 2.967 2.366 3.605 . 0 0 "[ . 1 . ]" 1
23 1 6 ASN HA 1 7 GLU H 1.800 . 2.800 2.340 2.207 2.431 . 0 0 "[ . 1 . ]" 1
24 1 6 ASN QB 1 7 GLU H 1.800 . 4.300 3.098 2.611 3.624 . 0 0 "[ . 1 . ]" 1
25 1 6 ASN HA 1 7 GLU HA 1.800 . 6.000 4.383 4.370 4.425 . 0 0 "[ . 1 . ]" 1
26 1 7 GLU H 1 8 LYS H 1.800 . 2.800 2.682 2.566 2.808 0.008 13 0 "[ . 1 . ]" 1
27 1 7 GLU QB 1 8 LYS H 1.800 . 6.000 3.000 2.393 3.655 . 0 0 "[ . 1 . ]" 1
28 1 7 GLU QG 1 8 LYS H 1.800 . 6.000 3.278 1.968 4.481 . 0 0 "[ . 1 . ]" 1
29 1 7 GLU HA 1 8 LYS H 1.800 . 5.000 3.521 3.433 3.581 . 0 0 "[ . 1 . ]" 1
30 1 6 ASN HA 1 8 LYS H 1.800 . 6.000 4.190 3.751 4.642 . 0 0 "[ . 1 . ]" 1
31 1 6 ASN QB 1 8 LYS H 1.800 . 7.000 2.817 2.375 3.558 . 0 0 "[ . 1 . ]" 1
32 1 8 LYS H 1 9 GLN H 1.800 . 2.800 2.657 2.496 2.770 . 0 0 "[ . 1 . ]" 1
33 1 8 LYS HB3 1 9 GLN H 1.800 . 5.000 3.091 2.436 3.451 . 0 0 "[ . 1 . ]" 1
34 1 8 LYS HB2 1 9 GLN H 1.800 . 5.000 4.096 3.648 4.303 . 0 0 "[ . 1 . ]" 1
35 1 8 LYS HA 1 9 GLN H 1.800 . 5.000 3.453 3.355 3.575 . 0 0 "[ . 1 . ]" 1
36 1 7 GLU HA 1 9 GLN H 1.800 . 6.000 3.828 3.508 4.390 . 0 0 "[ . 1 . ]" 1
37 1 6 ASN HA 1 9 GLN H 1.800 . 6.000 4.666 4.312 4.944 . 0 0 "[ . 1 . ]" 1
38 1 5 THR HG1 1 9 GLN QE 1.800 . 8.000 3.581 2.069 4.630 . 0 0 "[ . 1 . ]" 1
39 1 5 THR H 1 9 GLN QE 1.800 . 7.000 3.873 2.058 5.310 . 0 0 "[ . 1 . ]" 1
40 1 5 THR H 1 9 GLN QB 1.800 . 7.000 3.094 2.619 3.602 . 0 0 "[ . 1 . ]" 1
41 1 6 ASN HB3 1 9 GLN QE 1.800 . 7.000 4.678 1.947 5.960 . 0 0 "[ . 1 . ]" 1
42 1 6 ASN HB2 1 9 GLN QE 1.800 . 7.000 4.245 2.406 5.896 . 0 0 "[ . 1 . ]" 1
43 1 9 GLN H 1 10 CYS H 1.800 . 2.800 2.659 2.541 2.747 . 0 0 "[ . 1 . ]" 1
44 1 9 GLN HA 1 10 CYS H 1.800 . 5.000 3.441 3.254 3.573 . 0 0 "[ . 1 . ]" 1
45 1 9 GLN HB2 1 10 CYS H 1.800 . 5.000 3.256 2.551 3.675 . 0 0 "[ . 1 . ]" 1
46 1 10 CYS H 1 11 TYR HB2 1.800 . 5.000 4.108 3.824 4.591 . 0 0 "[ . 1 . ]" 1
47 1 7 GLU HA 1 10 CYS H 1.800 . 5.000 3.840 3.347 4.479 . 0 0 "[ . 1 . ]" 1
48 1 7 GLU HA 1 10 CYS QB 1.800 . 6.000 4.005 2.625 4.892 . 0 0 "[ . 1 . ]" 1
49 1 8 LYS HA 1 10 CYS H 1.800 . 5.000 3.724 3.224 4.422 . 0 0 "[ . 1 . ]" 1
50 1 8 LYS H 1 10 CYS H 1.800 . 6.000 4.367 3.929 4.820 . 0 0 "[ . 1 . ]" 1
51 1 10 CYS H 1 12 PRO HD2 1.800 . 5.000 3.684 3.320 4.113 . 0 0 "[ . 1 . ]" 1
52 1 10 CYS H 1 11 TYR H 1.800 . 2.800 2.296 1.976 2.720 . 0 0 "[ . 1 . ]" 1
53 1 10 CYS HA 1 11 TYR H 1.800 . 6.000 3.218 2.982 3.418 . 0 0 "[ . 1 . ]" 1
54 1 10 CYS QB 1 11 TYR H 1.800 . 6.000 3.508 3.139 3.759 . 0 0 "[ . 1 . ]" 1
55 1 10 CYS QB 1 11 TYR QD 1.800 . 9.300 3.914 3.376 5.019 . 0 0 "[ . 1 . ]" 1
56 1 10 CYS H 1 11 TYR QD 1.800 . 8.300 3.637 2.767 4.832 . 0 0 "[ . 1 . ]" 1
57 1 9 GLN HA 1 11 TYR H 1.800 . 6.000 3.926 3.641 4.190 . 0 0 "[ . 1 . ]" 1
58 1 9 GLN H 1 11 TYR QD 1.800 . 8.300 4.833 4.190 5.741 . 0 0 "[ . 1 . ]" 1
59 1 8 LYS HA 1 11 TYR H 1.800 . 5.000 3.298 3.000 3.882 . 0 0 "[ . 1 . ]" 1
60 1 11 TYR H 1 12 PRO HG2 1.800 . 5.000 4.239 4.113 4.515 . 0 0 "[ . 1 . ]" 1
61 1 8 LYS HA 1 11 TYR QD 1.800 . 5.600 2.591 1.857 3.698 . 0 0 "[ . 1 . ]" 1
62 1 8 LYS H 1 11 TYR QE 1.800 . 8.300 4.938 4.202 6.247 . 0 0 "[ . 1 . ]" 1
63 1 8 LYS HA 1 11 TYR QE 1.800 . 7.300 3.762 2.903 4.714 . 0 0 "[ . 1 . ]" 1
64 1 8 LYS QG 1 11 TYR QE 1.800 . 8.300 4.809 3.466 6.279 . 0 0 "[ . 1 . ]" 1
65 1 8 LYS QD 1 11 TYR QE 1.800 . 9.300 5.379 3.155 6.835 . 0 0 "[ . 1 . ]" 1
66 1 8 LYS HB2 1 11 TYR QE 1.800 . 8.300 5.042 4.281 6.076 . 0 0 "[ . 1 . ]" 1
67 1 7 GLU QG 1 11 TYR QE 1.800 . 8.300 3.476 1.847 5.088 . 0 0 "[ . 1 . ]" 1
68 1 7 GLU QB 1 11 TYR QE 1.800 . 8.300 3.247 2.125 5.019 . 0 0 "[ . 1 . ]" 1
69 1 11 TYR H 1 12 PRO QD 1.800 . 4.300 1.915 1.803 2.150 . 0 0 "[ . 1 . ]" 1
70 1 11 TYR HB2 1 12 PRO QD 1.800 . 6.000 1.840 1.759 1.977 0.041 1 0 "[ . 1 . ]" 1
71 1 11 TYR HB3 1 12 PRO QD 1.800 . 7.000 2.416 2.305 2.743 . 0 0 "[ . 1 . ]" 1
72 1 11 TYR QD 1 12 PRO QD 1.800 . 9.300 3.727 3.672 3.807 . 0 0 "[ . 1 . ]" 1
73 1 12 PRO HA 1 13 HIS H 1.800 . 5.000 3.538 3.415 3.589 . 0 0 "[ . 1 . ]" 1
74 1 12 PRO QB 1 13 HIS H 1.800 . 6.000 3.114 2.572 3.542 . 0 0 "[ . 1 . ]" 1
75 1 12 PRO QG 1 13 HIS H 1.800 . 6.000 2.555 2.037 3.160 . 0 0 "[ . 1 . ]" 1
76 1 12 PRO QD 1 13 HIS H 1.800 . 6.000 2.355 2.256 2.588 . 0 0 "[ . 1 . ]" 1
77 1 10 CYS QB 1 13 HIS HD2 1.800 . 7.000 3.258 1.946 6.066 . 0 0 "[ . 1 . ]" 1
78 1 10 CYS HA 1 13 HIS H 1.800 . 5.000 3.274 2.908 3.589 . 0 0 "[ . 1 . ]" 1
79 1 10 CYS HA 1 13 HIS HD2 1.800 . 6.000 3.033 1.869 5.353 . 0 0 "[ . 1 . ]" 1
80 1 10 CYS HA 1 13 HIS QB 1.800 . 7.000 2.421 1.988 2.805 . 0 0 "[ . 1 . ]" 1
81 1 12 PRO QG 1 13 HIS HD2 1.800 . 7.000 5.984 5.573 6.103 . 0 0 "[ . 1 . ]" 1
82 1 13 HIS H 1 14 CYS H 1.800 . 2.800 2.695 2.406 2.845 0.045 10 0 "[ . 1 . ]" 1
83 1 13 HIS HA 1 14 CYS H 1.800 . 5.000 3.564 3.482 3.600 . 0 0 "[ . 1 . ]" 1
84 1 13 HIS QB 1 14 CYS H 1.800 . 4.300 2.868 2.081 3.238 . 0 0 "[ . 1 . ]" 1
85 1 13 HIS HD2 1 14 CYS HA 1.800 . 6.000 3.755 2.573 6.010 0.010 1 0 "[ . 1 . ]" 1
86 1 11 TYR HA 1 14 CYS H 1.800 . 6.000 4.142 3.759 4.505 . 0 0 "[ . 1 . ]" 1
87 1 11 TYR HA 1 14 CYS HB3 1.800 . 6.000 4.972 4.482 5.994 . 0 0 "[ . 1 . ]" 1
88 1 11 TYR HA 1 14 CYS HB2 1.800 . 5.000 3.623 3.081 4.311 . 0 0 "[ . 1 . ]" 1
89 1 14 CYS H 1 15 LYS H 1.800 . 2.800 2.593 2.427 2.790 . 0 0 "[ . 1 . ]" 1
90 1 14 CYS HA 1 15 LYS H 1.800 . 5.000 3.549 3.492 3.590 . 0 0 "[ . 1 . ]" 1
91 1 14 CYS HB2 1 15 LYS H 1.800 . 5.000 2.861 2.435 3.237 . 0 0 "[ . 1 . ]" 1
92 1 13 HIS H 1 15 LYS H 1.800 . 6.000 4.058 3.642 4.697 . 0 0 "[ . 1 . ]" 1
93 1 12 PRO HA 1 15 LYS H 1.800 . 5.000 3.614 3.184 4.153 . 0 0 "[ . 1 . ]" 1
94 1 12 PRO HA 1 15 LYS QB 1.800 . 6.000 2.606 2.167 3.146 . 0 0 "[ . 1 . ]" 1
95 1 11 TYR HA 1 15 LYS H 1.800 . 6.000 4.194 3.546 4.473 . 0 0 "[ . 1 . ]" 1
96 1 15 LYS H 1 16 LYS H 1.800 . 2.800 2.794 2.711 2.852 0.052 16 0 "[ . 1 . ]" 1
97 1 15 LYS HA 1 16 LYS H 1.800 . 5.000 3.552 3.485 3.584 . 0 0 "[ . 1 . ]" 1
98 1 15 LYS QB 1 16 LYS H 1.800 . 4.300 2.551 2.201 2.877 . 0 0 "[ . 1 . ]" 1
99 1 12 PRO HA 1 16 LYS H 1.800 . 6.000 4.108 3.575 4.500 . 0 0 "[ . 1 . ]" 1
100 1 13 HIS HA 1 16 LYS H 1.800 . 5.000 3.854 3.444 4.133 . 0 0 "[ . 1 . ]" 1
101 1 13 HIS HA 1 16 LYS QB 1.800 . 6.000 3.417 2.687 4.868 . 0 0 "[ . 1 . ]" 1
102 1 16 LYS H 1 17 GLU H 1.800 . 2.800 2.482 2.408 2.760 . 0 0 "[ . 1 . ]" 1
103 1 16 LYS HA 1 17 GLU H 1.800 . 5.000 3.497 3.405 3.585 . 0 0 "[ . 1 . ]" 1
104 1 16 LYS QB 1 17 GLU H 1.800 . 6.000 2.906 2.494 3.698 . 0 0 "[ . 1 . ]" 1
105 1 13 HIS HA 1 17 GLU H 1.800 . 6.000 4.439 4.101 4.667 . 0 0 "[ . 1 . ]" 1
106 1 14 CYS HA 1 17 GLU H 1.800 . 5.000 3.163 2.901 3.607 . 0 0 "[ . 1 . ]" 1
107 1 14 CYS HA 1 17 GLU QB 1.800 . 7.000 2.304 1.877 2.966 . 0 0 "[ . 1 . ]" 1
108 1 17 GLU H 1 18 THR H 1.800 . 2.800 2.736 2.469 2.838 0.038 17 0 "[ . 1 . ]" 1
109 1 17 GLU HA 1 18 THR H 1.800 . 5.000 3.541 3.322 3.593 . 0 0 "[ . 1 . ]" 1
110 1 17 GLU QB 1 18 THR H 1.800 . 5.000 2.523 1.994 3.358 . 0 0 "[ . 1 . ]" 1
111 1 17 GLU HA 1 18 THR MG 1.800 . 7.000 4.769 4.256 5.278 . 0 0 "[ . 1 . ]" 1
112 1 17 GLU QB 1 18 THR MG 1.800 . 7.000 2.990 2.169 3.604 . 0 0 "[ . 1 . ]" 1
113 1 17 GLU QG 1 18 THR MG 1.800 . 8.000 4.102 2.995 5.082 . 0 0 "[ . 1 . ]" 1
114 1 14 CYS HA 1 18 THR H 1.800 . 6.000 3.868 2.992 4.418 . 0 0 "[ . 1 . ]" 1
115 1 14 CYS HA 1 18 THR MG 1.800 . 6.000 3.996 3.544 4.759 . 0 0 "[ . 1 . ]" 1
116 1 15 LYS HA 1 18 THR H 1.800 . 5.000 4.034 3.544 4.566 . 0 0 "[ . 1 . ]" 1
117 1 18 THR H 1 19 GLY H 1.800 . 2.800 2.099 1.861 2.573 . 0 0 "[ . 1 . ]" 1
118 1 18 THR HA 1 19 GLY H 1.800 . 6.000 3.519 3.188 3.595 . 0 0 "[ . 1 . ]" 1
119 1 18 THR MG 1 19 GLY H 1.800 . 7.000 2.532 1.782 4.237 0.018 2 0 "[ . 1 . ]" 1
120 1 16 LYS HA 1 19 GLY H 1.800 . 5.000 4.611 3.218 5.002 0.002 16 0 "[ . 1 . ]" 1
121 1 19 GLY H 1 20 TYR H 1.800 . 3.300 2.052 1.842 2.905 . 0 0 "[ . 1 . ]" 1
122 1 19 GLY QA 1 20 TYR H 1.800 . 4.300 2.877 2.741 2.937 . 0 0 "[ . 1 . ]" 1
123 1 19 GLY QA 1 20 TYR QD 1.800 . 9.300 3.791 3.161 4.791 . 0 0 "[ . 1 . ]" 1
124 1 15 LYS HA 1 20 TYR H 1.800 . 5.000 2.788 1.864 3.818 . 0 0 "[ . 1 . ]" 1
125 1 18 THR H 1 20 TYR H 1.800 . 5.000 3.693 3.251 4.400 . 0 0 "[ . 1 . ]" 1
126 1 18 THR HB 1 20 TYR H 1.800 . 6.000 4.341 2.611 5.662 . 0 0 "[ . 1 . ]" 1
127 1 18 THR MG 1 20 TYR H 1.800 . 7.000 2.694 1.717 4.289 0.083 2 0 "[ . 1 . ]" 1
128 1 18 THR MG 1 20 TYR QD 1.800 . 9.300 3.232 1.758 5.431 0.042 4 0 "[ . 1 . ]" 1
129 1 18 THR HB 1 20 TYR QD 1.800 . 7.300 4.641 2.146 5.980 . 0 0 "[ . 1 . ]" 1
130 1 20 TYR HA 1 21 PRO QD 1.800 . 3.800 1.849 1.828 1.884 . 0 0 "[ . 1 . ]" 1
131 1 20 TYR QD 1 21 PRO QD 1.800 . 9.300 3.146 2.060 3.617 . 0 0 "[ . 1 . ]" 1
132 1 21 PRO HA 1 22 ASN H 1.800 . 5.000 3.461 2.893 3.585 . 0 0 "[ . 1 . ]" 1
133 1 21 PRO QD 1 22 ASN H 1.800 . 6.000 2.410 2.210 3.590 . 0 0 "[ . 1 . ]" 1
134 1 21 PRO QB 1 22 ASN H 1.800 . 6.000 3.322 2.759 4.012 . 0 0 "[ . 1 . ]" 1
135 1 20 TYR HA 1 22 ASN H 1.800 . 6.000 3.787 3.397 4.261 . 0 0 "[ . 1 . ]" 1
136 1 20 TYR HB3 1 22 ASN H 1.800 . 5.000 3.118 2.485 3.965 . 0 0 "[ . 1 . ]" 1
137 1 22 ASN H 1 23 ALA H 1.800 . 6.000 4.274 3.874 4.489 . 0 0 "[ . 1 . ]" 1
138 1 22 ASN HA 1 23 ALA H 1.800 . 2.800 2.255 2.195 2.428 . 0 0 "[ . 1 . ]" 1
139 1 22 ASN QB 1 23 ALA H 1.800 . 6.000 3.783 3.463 3.996 . 0 0 "[ . 1 . ]" 1
140 1 21 PRO HA 1 23 ALA MB 1.800 . 6.000 4.168 3.929 4.785 . 0 0 "[ . 1 . ]" 1
141 1 23 ALA HA 1 24 LYS H 1.800 . 2.800 2.400 2.191 2.697 . 0 0 "[ . 1 . ]" 1
142 1 23 ALA MB 1 24 LYS H 1.800 . 6.000 2.611 1.985 3.281 . 0 0 "[ . 1 . ]" 1
143 1 23 ALA MB 1 24 LYS HA 1.800 . 7.000 4.036 3.901 4.226 . 0 0 "[ . 1 . ]" 1
144 1 24 LYS HA 1 25 CYS H 1.800 . 2.800 2.271 2.180 2.411 . 0 0 "[ . 1 . ]" 1
145 1 24 LYS QB 1 25 CYS H 1.800 . 6.000 3.061 2.527 3.461 . 0 0 "[ . 1 . ]" 1
146 1 24 LYS QG 1 25 CYS H 1.800 . 7.000 3.688 2.304 4.823 . 0 0 "[ . 1 . ]" 1
147 1 25 CYS H 1 26 MET QG 1.800 . 7.000 5.083 3.587 6.267 . 0 0 "[ . 1 . ]" 1
148 1 23 ALA MB 1 25 CYS H 1.800 . 7.000 5.103 4.680 5.533 . 0 0 "[ . 1 . ]" 1
149 1 25 CYS HA 1 26 MET H 1.800 . 2.800 2.236 2.187 2.373 . 0 0 "[ . 1 . ]" 1
150 1 26 MET H 1 30 CYS HA 1.800 . 6.000 3.749 2.886 4.156 . 0 0 "[ . 1 . ]" 1
151 1 26 MET HA 1 27 ASN H 1.800 . 2.800 2.347 2.188 2.800 . 0 0 "[ . 1 . ]" 1
152 1 26 MET QB 1 27 ASN H 1.800 . 7.000 3.083 1.827 3.957 . 0 0 "[ . 1 . ]" 1
153 1 26 MET QG 1 27 ASN H 1.800 . 7.000 3.411 2.528 4.494 . 0 0 "[ . 1 . ]" 1
154 1 27 ASN H 1 28 ARG H 1.800 . 5.000 3.261 2.676 4.292 . 0 0 "[ . 1 . ]" 1
155 1 27 ASN HA 1 28 ARG H 1.800 . 2.800 2.600 2.251 2.838 0.038 1 0 "[ . 1 . ]" 1
156 1 27 ASN QB 1 28 ARG H 1.800 . 7.000 3.924 3.773 4.006 . 0 0 "[ . 1 . ]" 1
157 1 26 MET HA 1 28 ARG H 1.800 . 6.000 4.343 3.672 5.253 . 0 0 "[ . 1 . ]" 1
158 1 28 ARG H 1 29 LYS H 1.800 . 3.300 2.866 2.673 3.079 . 0 0 "[ . 1 . ]" 1
159 1 28 ARG HA 1 29 LYS H 1.800 . 3.300 2.875 2.724 3.187 . 0 0 "[ . 1 . ]" 1
160 1 28 ARG HB2 1 29 LYS H 1.800 . 6.000 4.187 3.879 4.364 . 0 0 "[ . 1 . ]" 1
161 1 26 MET H 1 29 LYS H 1.800 . 5.000 2.931 2.608 3.273 . 0 0 "[ . 1 . ]" 1
162 1 27 ASN HA 1 29 LYS H 1.800 . 6.000 4.467 4.076 4.842 . 0 0 "[ . 1 . ]" 1
163 1 27 ASN QB 1 29 LYS H 1.800 . 7.000 4.182 3.483 5.162 . 0 0 "[ . 1 . ]" 1
164 1 29 LYS H 1 30 CYS H 1.800 . 6.000 4.173 3.822 4.526 . 0 0 "[ . 1 . ]" 1
165 1 29 LYS HA 1 30 CYS H 1.800 . 2.800 2.264 2.194 2.568 . 0 0 "[ . 1 . ]" 1
166 1 29 LYS QB 1 30 CYS H 1.800 . 6.000 3.458 2.208 3.967 . 0 0 "[ . 1 . ]" 1
167 1 30 CYS HA 1 31 LYS QB 1.800 . 7.000 4.222 3.921 4.846 . 0 0 "[ . 1 . ]" 1
168 1 30 CYS HA 1 31 LYS H 1.800 . 2.800 2.246 2.182 2.330 . 0 0 "[ . 1 . ]" 1
169 1 30 CYS HB3 1 31 LYS H 1.800 . 5.000 3.510 2.872 4.101 . 0 0 "[ . 1 . ]" 1
170 1 31 LYS HA 1 32 CYS H 1.800 . 3.300 2.250 2.186 2.368 . 0 0 "[ . 1 . ]" 1
171 1 31 LYS QB 1 32 CYS H 1.800 . 7.000 3.572 2.806 3.976 . 0 0 "[ . 1 . ]" 1
172 1 31 LYS QG 1 32 CYS H 1.800 . 7.000 3.608 1.901 4.619 . 0 0 "[ . 1 . ]" 1
173 1 32 CYS HA 1 33 PHE H 1.800 . 2.800 2.312 2.181 2.628 . 0 0 "[ . 1 . ]" 1
174 1 32 CYS HB2 1 33 PHE H 1.800 . 5.000 3.714 2.794 4.298 . 0 0 "[ . 1 . ]" 1
175 1 32 CYS HB3 1 33 PHE H 1.800 . 5.000 3.060 2.375 3.763 . 0 0 "[ . 1 . ]" 1
176 1 32 CYS HA 1 33 PHE QD 1.800 . 8.300 4.091 3.312 5.107 . 0 0 "[ . 1 . ]" 1
177 1 33 PHE H 1 34 GLY H 1.800 . 2.800 2.646 1.849 2.843 0.043 8 0 "[ . 1 . ]" 1
178 1 33 PHE HA 1 34 GLY H 1.800 . 5.000 3.343 2.586 3.590 . 0 0 "[ . 1 . ]" 1
179 1 33 PHE HB3 1 34 GLY H 1.800 . 6.000 3.418 2.280 4.363 . 0 0 "[ . 1 . ]" 1
180 1 33 PHE HB2 1 34 GLY H 1.800 . 6.000 3.121 1.972 4.506 . 0 0 "[ . 1 . ]" 1
181 1 32 CYS HB3 1 34 GLY H 1.800 . 6.000 3.751 2.700 5.123 . 0 0 "[ . 1 . ]" 1
182 1 32 CYS HB2 1 34 GLY H 1.800 . 6.000 4.203 3.066 5.451 . 0 0 "[ . 1 . ]" 1
183 1 34 GLY H 1 35 ARG H 1.800 . 3.300 2.848 2.456 3.285 . 0 0 "[ . 1 . ]" 1
184 1 34 GLY QA 1 35 ARG H 1.800 . 3.800 2.749 2.321 2.939 . 0 0 "[ . 1 . ]" 1
185 1 33 PHE HB3 1 35 ARG H 1.800 . 6.000 3.465 2.081 5.161 . 0 0 "[ . 1 . ]" 1
186 1 33 PHE HB2 1 35 ARG H 1.800 . 6.000 4.353 3.073 5.693 . 0 0 "[ . 1 . ]" 1
187 1 2 ILE H 1 30 CYS HB3 1.800 . 6.000 5.074 3.857 6.030 0.030 3 0 "[ . 1 . ]" 1
188 1 2 ILE H 1 30 CYS HB2 1.800 . 5.000 3.512 2.407 4.333 . 0 0 "[ . 1 . ]" 1
189 1 2 ILE H 1 29 LYS HA 1.800 . 6.000 4.680 3.525 5.765 . 0 0 "[ . 1 . ]" 1
190 1 2 ILE MD 1 10 CYS HA 1.800 . 7.000 4.689 2.656 5.852 . 0 0 "[ . 1 . ]" 1
191 1 2 ILE MG 1 10 CYS HA 1.800 . 7.000 4.915 3.927 5.708 . 0 0 "[ . 1 . ]" 1
192 1 2 ILE QG 1 10 CYS HA 1.800 . 7.000 5.138 4.215 6.030 . 0 0 "[ . 1 . ]" 1
193 1 4 CYS H 1 28 ARG HA 1.800 . 5.000 2.456 1.856 3.423 . 0 0 "[ . 1 . ]" 1
194 1 4 CYS H 1 28 ARG HB3 1.800 . 5.000 3.929 2.979 4.963 . 0 0 "[ . 1 . ]" 1
195 1 4 CYS HA 1 25 CYS QB 1.800 . 7.000 5.193 4.778 5.516 . 0 0 "[ . 1 . ]" 1
196 1 4 CYS HB2 1 9 GLN HB2 1.800 . 3.300 2.086 1.884 2.886 . 0 0 "[ . 1 . ]" 1
197 1 4 CYS HB3 1 9 GLN HB2 1.800 . 7.000 3.261 2.497 4.122 . 0 0 "[ . 1 . ]" 1
198 1 4 CYS HA 1 9 GLN HB3 1.800 . 6.000 3.633 2.852 4.237 . 0 0 "[ . 1 . ]" 1
199 1 4 CYS HA 1 9 GLN HB2 1.800 . 5.000 4.154 3.335 4.927 . 0 0 "[ . 1 . ]" 1
200 1 4 CYS H 1 30 CYS H 1.800 . 6.000 5.172 4.207 5.994 . 0 0 "[ . 1 . ]" 1
201 1 4 CYS H 1 29 LYS HA 1.800 . 6.000 4.836 3.468 5.842 . 0 0 "[ . 1 . ]" 1
202 1 10 CYS H 1 23 ALA MB 1.800 . 7.000 4.117 3.310 5.031 . 0 0 "[ . 1 . ]" 1
203 1 10 CYS HA 1 23 ALA MB 1.800 . 7.000 4.027 3.547 4.712 . 0 0 "[ . 1 . ]" 1
204 1 11 TYR HA 1 21 PRO HA 1.800 . 5.000 3.296 2.463 4.166 . 0 0 "[ . 1 . ]" 1
205 1 11 TYR QD 1 21 PRO HA 1.800 . 8.300 4.279 2.857 5.366 . 0 0 "[ . 1 . ]" 1
206 1 11 TYR QD 1 22 ASN HA 1.800 . 8.300 4.620 2.995 5.617 . 0 0 "[ . 1 . ]" 1
207 1 11 TYR HA 1 23 ALA MB 1.800 . 4.300 2.958 2.124 3.401 . 0 0 "[ . 1 . ]" 1
208 1 11 TYR H 1 23 ALA MB 1.800 . 7.000 4.027 3.230 4.789 . 0 0 "[ . 1 . ]" 1
209 1 11 TYR QB 1 23 ALA MB 1.800 . 8.000 4.580 3.917 5.054 . 0 0 "[ . 1 . ]" 1
210 1 11 TYR QD 1 23 ALA MB 1.800 . 8.300 3.232 2.537 4.411 . 0 0 "[ . 1 . ]" 1
211 1 11 TYR QE 1 23 ALA MB 1.800 . 8.300 4.034 3.385 4.987 . 0 0 "[ . 1 . ]" 1
212 1 11 TYR QD 1 23 ALA H 1.800 . 8.300 3.580 2.656 4.736 . 0 0 "[ . 1 . ]" 1
213 1 11 TYR QE 1 23 ALA H 1.800 . 5.600 2.882 1.976 4.188 . 0 0 "[ . 1 . ]" 1
214 1 2 ILE MD 1 13 HIS QB 1.800 . 7.000 3.473 2.240 4.281 . 0 0 "[ . 1 . ]" 1
215 1 2 ILE MG 1 13 HIS QB 1.800 . 8.000 3.804 2.979 4.753 . 0 0 "[ . 1 . ]" 1
216 1 2 ILE MD 1 13 HIS HD2 1.800 . 7.000 4.395 2.430 5.617 . 0 0 "[ . 1 . ]" 1
217 1 2 ILE MG 1 13 HIS HD2 1.800 . 6.000 4.528 3.637 4.887 . 0 0 "[ . 1 . ]" 1
218 1 13 HIS HD2 1 30 CYS HB3 1.800 . 6.000 3.561 1.882 6.018 0.018 1 0 "[ . 1 . ]" 1
219 1 13 HIS HD2 1 30 CYS HB2 1.800 . 6.000 4.494 3.042 5.994 . 0 0 "[ . 1 . ]" 1
220 1 1 THR HB 1 13 HIS HE1 1.800 . 6.000 5.500 4.222 6.011 0.011 17 0 "[ . 1 . ]" 1
221 1 13 HIS HE1 1 17 GLU QG 1.800 . 7.000 4.264 3.152 5.623 . 0 0 "[ . 1 . ]" 1
222 1 13 HIS HE1 1 17 GLU QB 1.800 . 7.000 4.342 3.449 5.765 . 0 0 "[ . 1 . ]" 1
223 1 2 ILE MG 1 13 HIS HE1 1.800 . 7.000 3.739 2.039 5.017 . 0 0 "[ . 1 . ]" 1
224 1 2 ILE MD 1 13 HIS HE1 1.800 . 7.000 3.291 1.893 5.265 . 0 0 "[ . 1 . ]" 1
225 1 2 ILE HA 1 13 HIS HE1 1.800 . 6.000 5.867 5.397 6.030 0.030 4 0 "[ . 1 . ]" 1
226 1 14 CYS HB2 1 21 PRO HA 1.800 . 6.000 3.888 2.827 4.617 . 0 0 "[ . 1 . ]" 1
227 1 14 CYS HB3 1 21 PRO HA 1.800 . 6.000 4.163 3.427 4.944 . 0 0 "[ . 1 . ]" 1
228 1 15 LYS H 1 21 PRO HA 1.800 . 3.300 3.253 3.079 3.322 0.022 14 0 "[ . 1 . ]" 1
229 1 15 LYS HA 1 21 PRO HA 1.800 . 6.000 3.480 2.479 4.314 . 0 0 "[ . 1 . ]" 1
230 1 15 LYS QB 1 21 PRO HA 1.800 . 6.000 2.480 2.024 3.185 . 0 0 "[ . 1 . ]" 1
231 1 15 LYS H 1 23 ALA MB 1.800 . 7.000 4.554 3.956 5.329 . 0 0 "[ . 1 . ]" 1
232 1 20 TYR QD 1 33 PHE HA 1.800 . 7.300 5.865 4.737 6.548 . 0 0 "[ . 1 . ]" 1
233 1 20 TYR QE 1 33 PHE HA 1.800 . 8.300 7.062 6.117 7.609 . 0 0 "[ . 1 . ]" 1
234 1 24 LYS H 1 32 CYS HA 1.800 . 6.000 3.663 2.305 4.243 . 0 0 "[ . 1 . ]" 1
235 1 7 GLU QB 1 24 LYS HA 1.800 . 7.000 3.232 1.864 4.266 . 0 0 "[ . 1 . ]" 1
236 1 7 GLU HA 1 24 LYS HA 1.800 . 6.000 3.207 2.184 3.830 . 0 0 "[ . 1 . ]" 1
237 1 7 GLU H 1 24 LYS HA 1.800 . 6.000 5.448 4.542 6.006 0.006 8 0 "[ . 1 . ]" 1
238 1 7 GLU HA 1 25 CYS HB3 1.800 . 5.000 3.177 2.125 5.006 0.006 5 0 "[ . 1 . ]" 1
239 1 7 GLU HA 1 25 CYS H 1.800 . 6.000 2.463 1.872 3.670 . 0 0 "[ . 1 . ]" 1
240 1 7 GLU QB 1 25 CYS H 1.800 . 6.000 3.393 2.251 5.055 . 0 0 "[ . 1 . ]" 1
241 1 25 CYS HA 1 30 CYS HA 1.800 . 3.300 2.630 2.252 2.990 . 0 0 "[ . 1 . ]" 1
242 1 6 ASN HA 1 25 CYS H 1.800 . 6.000 5.390 4.701 5.977 . 0 0 "[ . 1 . ]" 1
243 1 5 THR HB 1 28 ARG H 1.800 . 6.000 5.643 4.745 6.014 0.014 11 0 "[ . 1 . ]" 1
244 1 1 THR MG 1 29 LYS HA 1.800 . 7.000 4.992 3.884 5.815 . 0 0 "[ . 1 . ]" 1
245 1 1 THR MG 1 30 CYS H 1.800 . 7.000 4.007 3.049 5.086 . 0 0 "[ . 1 . ]" 1
246 1 24 LYS H 1 31 LYS H 1.800 . 5.000 2.984 2.182 4.247 . 0 0 "[ . 1 . ]" 1
247 1 25 CYS HA 1 31 LYS H 1.800 . 5.000 3.665 2.696 4.044 . 0 0 "[ . 1 . ]" 1
248 1 23 ALA HA 1 32 CYS HA 1.800 . 2.800 2.314 1.841 2.821 0.021 1 0 "[ . 1 . ]" 1
249 1 23 ALA MB 1 32 CYS HA 1.800 . 6.000 2.516 1.874 3.334 . 0 0 "[ . 1 . ]" 1
250 1 23 ALA MB 1 32 CYS HB3 1.800 . 6.000 3.246 2.156 4.691 . 0 0 "[ . 1 . ]" 1
251 1 23 ALA HA 1 33 PHE H 1.800 . 3.300 3.134 2.706 3.369 0.069 8 0 "[ . 1 . ]" 1
252 1 23 ALA HA 1 33 PHE QD 1.800 . 7.300 3.866 2.836 5.569 . 0 0 "[ . 1 . ]" 1
253 1 23 ALA HA 1 33 PHE QE 1.800 . 8.300 5.202 3.976 7.343 . 0 0 "[ . 1 . ]" 1
254 1 24 LYS QB 1 33 PHE QD 1.800 . 9.300 4.851 3.836 6.499 . 0 0 "[ . 1 . ]" 1
255 1 24 LYS QB 1 33 PHE QE 1.800 . 8.300 4.363 2.534 5.864 . 0 0 "[ . 1 . ]" 1
256 1 24 LYS H 1 33 PHE QD 1.800 . 8.300 4.796 3.226 6.474 . 0 0 "[ . 1 . ]" 1
257 1 24 LYS H 1 33 PHE QE 1.800 . 8.300 5.301 3.902 6.907 . 0 0 "[ . 1 . ]" 1
258 1 18 THR MG 1 33 PHE H 1.800 . 7.000 5.213 3.445 5.809 . 0 0 "[ . 1 . ]" 1
259 1 22 ASN QD 1 33 PHE HB2 1.800 . 6.000 4.558 3.434 5.350 . 0 0 "[ . 1 . ]" 1
260 1 22 ASN QB 1 33 PHE H 1.800 . 6.000 3.484 3.299 3.821 . 0 0 "[ . 1 . ]" 1
261 1 22 ASN QB 1 33 PHE QD 1.800 . 8.300 3.798 1.968 6.245 . 0 0 "[ . 1 . ]" 1
262 1 23 ALA HA 1 33 PHE HB2 1.800 . 6.000 4.476 3.671 5.526 . 0 0 "[ . 1 . ]" 1
263 1 31 LYS HG3 1 33 PHE HE1 4.000 4.000 12.000 6.935 3.996 10.056 0.004 8 0 "[ . 1 . ]" 1
264 1 31 LYS HG2 1 33 PHE HE2 4.000 4.000 12.000 7.860 4.209 11.422 . 0 0 "[ . 1 . ]" 1
265 1 31 LYS HG3 1 33 PHE HE2 4.000 4.000 12.000 8.170 4.092 11.704 . 0 0 "[ . 1 . ]" 1
266 1 31 LYS HG2 1 33 PHE HE1 4.000 4.000 12.000 6.614 4.295 10.139 . 0 0 "[ . 1 . ]" 1
267 1 18 THR MG 1 34 GLY QA 1.800 . 8.000 3.400 2.209 5.333 . 0 0 "[ . 1 . ]" 1
268 1 18 THR MG 1 34 GLY H 1.800 . 6.000 4.255 2.798 4.979 . 0 0 "[ . 1 . ]" 1
269 1 20 TYR QD 1 34 GLY QA 1.800 . 9.300 2.728 1.988 4.708 . 0 0 "[ . 1 . ]" 1
270 1 20 TYR H 1 34 GLY QA 1.800 . 7.000 4.420 2.985 5.766 . 0 0 "[ . 1 . ]" 1
271 1 20 TYR HB3 1 35 ARG H 1.800 . 6.000 4.956 3.485 5.823 . 0 0 "[ . 1 . ]" 1
272 1 20 TYR HB2 1 35 ARG H 1.800 . 6.000 4.945 3.024 6.035 0.035 3 0 "[ . 1 . ]" 1
273 1 20 TYR QD 1 35 ARG H 1.800 . 8.300 4.281 1.924 5.475 . 0 0 "[ . 1 . ]" 1
274 1 20 TYR QD 1 35 ARG HA 1.800 . 8.300 5.574 3.854 6.779 . 0 0 "[ . 1 . ]" 1
275 1 20 TYR QE 1 35 ARG HA 1.800 . 8.300 5.214 2.057 7.129 . 0 0 "[ . 1 . ]" 1
276 1 20 TYR QD 1 35 ARG QD 1.800 . 9.300 6.437 4.921 7.539 . 0 0 "[ . 1 . ]" 1
277 1 20 TYR QE 1 35 ARG QD 1.800 . 9.300 5.961 3.537 7.342 . 0 0 "[ . 1 . ]" 1
278 1 20 TYR QD 1 35 ARG QB 1.800 . 9.300 5.127 2.748 6.880 . 0 0 "[ . 1 . ]" 1
279 1 22 ASN QB 1 35 ARG H 1.800 . 7.000 5.165 3.470 6.193 . 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 61
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 55.394
_Distance_constraint_stats_list.Viol_max 0.252
_Distance_constraint_stats_list.Viol_rms 0.0236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.1539
_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 1 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 2 ILE 3.061 0.252 11 0 "[ . 1 . ]"
1 4 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 8 LYS 0.017 0.017 1 0 "[ . 1 . ]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 11 TYR 0.000 0.000 . 0 "[ . 1 . ]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 18 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 26 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 30 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . ]"
1 33 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 35 ARG 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 1 THR HA 1 1 THR MG 1.800 . 4.300 2.178 1.945 2.470 . 0 0 "[ . 1 . ]" 2
2 1 2 ILE H 1 2 ILE HB 1.800 . 3.300 2.984 2.238 3.552 0.252 11 0 "[ . 1 . ]" 2
3 1 2 ILE H 1 2 ILE QG 1.800 . 6.000 2.256 1.766 4.014 0.034 4 0 "[ . 1 . ]" 2
4 1 2 ILE H 1 2 ILE MG 1.800 . 4.300 3.043 1.875 3.754 . 0 0 "[ . 1 . ]" 2
5 1 2 ILE HA 1 2 ILE HB 1.800 . 2.800 2.759 2.402 3.002 0.202 16 0 "[ . 1 . ]" 2
6 1 2 ILE HA 1 2 ILE MG 1.800 . 4.300 2.332 1.991 3.169 . 0 0 "[ . 1 . ]" 2
7 1 2 ILE HA 1 2 ILE QG 1.800 . 6.000 2.939 2.028 3.343 . 0 0 "[ . 1 . ]" 2
8 1 2 ILE HA 1 2 ILE MD 1.800 . 6.000 3.129 1.888 4.127 . 0 0 "[ . 1 . ]" 2
9 1 4 CYS HA 1 4 CYS HB3 1.800 . 2.800 2.461 2.352 2.664 . 0 0 "[ . 1 . ]" 2
10 1 4 CYS HA 1 4 CYS HB2 1.800 . 2.800 2.481 2.307 2.606 . 0 0 "[ . 1 . ]" 2
11 1 5 THR H 1 5 THR MG 1.800 . 6.000 2.185 1.839 3.013 . 0 0 "[ . 1 . ]" 2
12 1 5 THR HA 1 5 THR MG 1.800 . 4.300 2.996 2.225 3.192 . 0 0 "[ . 1 . ]" 2
13 1 7 GLU H 1 7 GLU QG 1.800 . 6.000 2.812 1.874 3.979 . 0 0 "[ . 1 . ]" 2
14 1 7 GLU HA 1 7 GLU QG 1.800 . 7.000 2.704 2.058 3.396 . 0 0 "[ . 1 . ]" 2
15 1 8 LYS H 1 8 LYS HB3 1.800 . 2.800 2.617 2.354 2.817 0.017 1 0 "[ . 1 . ]" 2
16 1 8 LYS H 1 8 LYS HB2 1.800 . 3.300 2.506 2.307 2.781 . 0 0 "[ . 1 . ]" 2
17 1 8 LYS H 1 8 LYS QD 1.800 . 6.000 4.413 4.008 4.775 . 0 0 "[ . 1 . ]" 2
18 1 8 LYS H 1 8 LYS QG 1.800 . 7.000 3.974 3.923 4.081 . 0 0 "[ . 1 . ]" 2
19 1 8 LYS HA 1 8 LYS QG 1.800 . 7.000 2.348 2.095 2.807 . 0 0 "[ . 1 . ]" 2
20 1 8 LYS HA 1 8 LYS QD 1.800 . 6.000 3.592 1.966 4.125 . 0 0 "[ . 1 . ]" 2
21 1 9 GLN H 1 9 GLN HB2 1.800 . 3.300 2.243 2.132 2.435 . 0 0 "[ . 1 . ]" 2
22 1 9 GLN H 1 9 GLN QE 1.800 . 7.000 4.523 2.268 5.520 . 0 0 "[ . 1 . ]" 2
23 1 9 GLN H 1 9 GLN QG 1.800 . 4.300 2.885 2.309 3.587 . 0 0 "[ . 1 . ]" 2
24 1 9 GLN HA 1 9 GLN QG 1.800 . 6.000 2.273 1.971 2.936 . 0 0 "[ . 1 . ]" 2
25 1 11 TYR H 1 11 TYR HB2 1.800 . 3.300 2.143 2.123 2.177 . 0 0 "[ . 1 . ]" 2
26 1 11 TYR HA 1 11 TYR QD 1.800 . 5.600 2.369 1.867 2.933 . 0 0 "[ . 1 . ]" 2
27 1 12 PRO QD 1 12 PRO QG 1.800 . 5.300 1.967 1.964 1.969 . 0 0 "[ . 1 . ]" 2
28 1 12 PRO HA 1 12 PRO QD 1.800 . 7.000 3.491 3.477 3.504 . 0 0 "[ . 1 . ]" 2
29 1 14 CYS H 1 14 CYS HB2 1.800 . 3.300 2.230 2.147 2.470 . 0 0 "[ . 1 . ]" 2
30 1 15 LYS H 1 15 LYS QD 1.800 . 7.000 4.406 4.150 4.899 . 0 0 "[ . 1 . ]" 2
31 1 15 LYS HA 1 15 LYS QD 1.800 . 6.000 3.715 2.663 4.196 . 0 0 "[ . 1 . ]" 2
32 1 15 LYS HA 1 15 LYS QG 1.800 . 6.000 2.342 2.044 2.547 . 0 0 "[ . 1 . ]" 2
33 1 15 LYS QB 1 15 LYS QD 1.800 . 8.000 2.105 1.932 2.378 . 0 0 "[ . 1 . ]" 2
34 1 15 LYS QB 1 15 LYS QG 1.800 . 7.000 2.081 2.048 2.108 . 0 0 "[ . 1 . ]" 2
35 1 15 LYS QD 1 15 LYS QG 1.800 . 7.000 2.071 2.023 2.108 . 0 0 "[ . 1 . ]" 2
36 1 16 LYS H 1 16 LYS QG 1.800 . 7.000 3.456 1.889 4.058 . 0 0 "[ . 1 . ]" 2
37 1 16 LYS HA 1 16 LYS QD 1.800 . 6.000 3.383 2.285 4.262 . 0 0 "[ . 1 . ]" 2
38 1 16 LYS HA 1 16 LYS QG 1.800 . 6.000 2.335 1.924 3.299 . 0 0 "[ . 1 . ]" 2
39 1 17 GLU H 1 17 GLU QG 1.800 . 6.000 3.729 2.773 4.111 . 0 0 "[ . 1 . ]" 2
40 1 17 GLU HA 1 17 GLU QG 1.800 . 6.000 2.339 1.978 2.991 . 0 0 "[ . 1 . ]" 2
41 1 18 THR H 1 18 THR MG 1.800 . 4.300 2.274 1.857 3.539 . 0 0 "[ . 1 . ]" 2
42 1 18 THR HA 1 18 THR MG 1.800 . 4.300 2.915 1.957 3.195 . 0 0 "[ . 1 . ]" 2
43 1 23 ALA H 1 23 ALA MB 1.800 . 4.300 2.612 2.467 2.710 . 0 0 "[ . 1 . ]" 2
44 1 24 LYS H 1 24 LYS QG 1.800 . 7.000 3.183 1.858 4.281 . 0 0 "[ . 1 . ]" 2
45 1 24 LYS H 1 24 LYS QD 1.800 . 4.300 3.381 2.681 3.902 . 0 0 "[ . 1 . ]" 2
46 1 26 MET H 1 26 MET QG 1.800 . 7.000 3.411 1.966 4.107 . 0 0 "[ . 1 . ]" 2
47 1 26 MET HA 1 26 MET QG 1.800 . 6.000 2.357 1.909 3.304 . 0 0 "[ . 1 . ]" 2
48 1 28 ARG H 1 28 ARG HA 1.800 . 2.800 2.352 2.344 2.370 . 0 0 "[ . 1 . ]" 2
49 1 28 ARG H 1 28 ARG QG 1.800 . 6.000 2.633 2.113 3.319 . 0 0 "[ . 1 . ]" 2
50 1 28 ARG H 1 28 ARG QD 1.800 . 7.000 4.032 2.154 4.905 . 0 0 "[ . 1 . ]" 2
51 1 28 ARG HA 1 28 ARG QG 1.800 . 6.000 2.400 1.984 3.131 . 0 0 "[ . 1 . ]" 2
52 1 28 ARG HA 1 28 ARG HB3 1.800 . 2.800 2.495 2.312 2.711 . 0 0 "[ . 1 . ]" 2
53 1 29 LYS H 1 29 LYS QG 1.800 . 7.000 3.724 2.387 4.284 . 0 0 "[ . 1 . ]" 2
54 1 29 LYS HA 1 29 LYS QD 1.800 . 7.000 3.381 1.971 4.021 . 0 0 "[ . 1 . ]" 2
55 1 29 LYS HA 1 29 LYS QG 1.800 . 6.000 2.228 1.915 3.325 . 0 0 "[ . 1 . ]" 2
56 1 30 CYS H 1 30 CYS HB2 1.800 . 2.800 2.305 2.132 2.648 . 0 0 "[ . 1 . ]" 2
57 1 31 LYS HA 1 31 LYS QG 1.800 . 7.000 2.303 1.901 3.303 . 0 0 "[ . 1 . ]" 2
58 1 32 CYS H 1 32 CYS HB2 1.800 . 3.300 2.758 2.379 3.045 . 0 0 "[ . 1 . ]" 2
59 1 33 PHE H 1 33 PHE HB2 1.800 . 3.300 2.395 2.135 2.886 . 0 0 "[ . 1 . ]" 2
60 1 35 ARG H 1 35 ARG QG 1.800 . 7.000 3.432 2.081 4.215 . 0 0 "[ . 1 . ]" 2
61 1 35 ARG HA 1 35 ARG QG 1.800 . 6.000 2.566 1.899 3.381 . 0 0 "[ . 1 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 20
_Distance_constraint_stats_list.Viol_count 103
_Distance_constraint_stats_list.Viol_total 69.357
_Distance_constraint_stats_list.Viol_max 0.433
_Distance_constraint_stats_list.Viol_rms 0.0414
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.0374
_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 6 ASN 0.061 0.016 10 0 "[ . 1 . ]"
1 7 GLU 0.048 0.012 10 0 "[ . 1 . ]"
1 8 LYS 0.265 0.040 12 0 "[ . 1 . ]"
1 9 GLN 0.061 0.016 10 0 "[ . 1 . ]"
1 10 CYS 0.232 0.046 12 0 "[ . 1 . ]"
1 11 TYR 0.613 0.054 2 0 "[ . 1 . ]"
1 13 HIS 0.236 0.043 11 0 "[ . 1 . ]"
1 14 CYS 0.184 0.046 12 0 "[ . 1 . ]"
1 15 LYS 0.348 0.054 2 0 "[ . 1 . ]"
1 17 GLU 0.236 0.043 11 0 "[ . 1 . ]"
1 22 ASN 0.070 0.023 2 0 "[ . 1 . ]"
1 24 LYS 0.149 0.028 1 0 "[ . 1 . ]"
1 26 MET 2.492 0.433 8 0 "[ . 1 . ]"
1 29 LYS 2.492 0.433 8 0 "[ . 1 . ]"
1 31 LYS 0.149 0.028 1 0 "[ . 1 . ]"
1 33 PHE 0.070 0.023 2 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 6 ASN O 1 9 GLN H 1.500 . 2.300 2.233 2.092 2.316 0.016 10 0 "[ . 1 . ]" 3
2 1 7 GLU O 1 10 CYS N 2.400 2.400 3.300 3.181 2.883 3.312 0.012 10 0 "[ . 1 . ]" 3
3 1 8 LYS O 1 11 TYR H 1.500 . 2.300 2.304 2.142 2.340 0.040 12 0 "[ . 1 . ]" 3
4 1 8 LYS O 1 11 TYR N 2.400 2.400 3.300 3.221 2.938 3.310 0.010 12 0 "[ . 1 . ]" 3
5 1 10 CYS O 1 14 CYS H 1.500 . 2.300 2.252 2.088 2.346 0.046 12 0 "[ . 1 . ]" 3
6 1 10 CYS O 1 14 CYS N 2.400 2.400 3.300 3.122 2.900 3.255 . 0 0 "[ . 1 . ]" 3
7 1 11 TYR O 1 15 LYS H 1.500 . 2.300 2.291 2.103 2.354 0.054 2 0 "[ . 1 . ]" 3
8 1 11 TYR O 1 15 LYS N 2.400 2.400 3.300 3.148 2.930 3.311 0.011 5 0 "[ . 1 . ]" 3
9 1 13 HIS O 1 17 GLU H 1.500 . 2.300 2.308 2.241 2.343 0.043 11 0 "[ . 1 . ]" 3
10 1 13 HIS O 1 17 GLU N 2.400 2.400 3.300 3.100 2.904 3.260 . 0 0 "[ . 1 . ]" 3
11 1 22 ASN O 1 33 PHE H 1.500 . 2.300 2.238 2.084 2.323 0.023 2 0 "[ . 1 . ]" 3
12 1 22 ASN O 1 33 PHE N 2.400 2.400 3.300 3.142 2.713 3.289 . 0 0 "[ . 1 . ]" 3
13 1 24 LYS H 1 31 LYS O 1.500 . 2.300 2.209 2.072 2.328 0.028 1 0 "[ . 1 . ]" 3
14 1 24 LYS N 1 31 LYS O 2.400 2.400 3.300 3.068 2.911 3.226 . 0 0 "[ . 1 . ]" 3
15 1 24 LYS O 1 31 LYS H 1.500 . 2.300 2.189 2.089 2.320 0.020 18 0 "[ . 1 . ]" 3
16 1 24 LYS O 1 31 LYS N 2.400 2.400 3.300 3.052 2.735 3.273 . 0 0 "[ . 1 . ]" 3
17 1 26 MET H 1 29 LYS O 1.500 . 2.300 2.179 2.074 2.338 0.038 18 0 "[ . 1 . ]" 3
18 1 26 MET N 1 29 LYS O 2.400 2.400 3.300 3.078 2.935 3.293 . 0 0 "[ . 1 . ]" 3
19 1 26 MET O 1 29 LYS H 1.500 . 2.300 2.228 2.100 2.334 0.034 10 0 "[ . 1 . ]" 3
20 1 26 MET O 1 29 LYS N 2.400 2.400 2.800 2.906 2.705 3.233 0.433 8 0 "[ . 1 . ]" 3
stop_
save_
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