NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
450088 |
2pta   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_2pta
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 127
_Distance_constraint_stats_list.Viol_count 186
_Distance_constraint_stats_list.Viol_total 278.880
_Distance_constraint_stats_list.Viol_max 0.302
_Distance_constraint_stats_list.Viol_rms 0.0297
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0750
_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 0.899 0.207 20 0 "[ . 1 . 2]"
1 2 ILE 1.154 0.207 20 0 "[ . 1 . 2]"
1 3 SER 0.255 0.040 6 0 "[ . 1 . 2]"
1 4 CYS 0.445 0.223 9 0 "[ . 1 . 2]"
1 5 THR 0.445 0.223 9 0 "[ . 1 . 2]"
1 6 ASN 0.041 0.041 2 0 "[ . 1 . 2]"
1 7 PRO 1.298 0.134 19 0 "[ . 1 . 2]"
1 8 LYS 1.826 0.134 19 0 "[ . 1 . 2]"
1 9 GLN 0.569 0.101 19 0 "[ . 1 . 2]"
1 10 CYS 0.055 0.055 15 0 "[ . 1 . 2]"
1 11 TYR 0.079 0.030 16 0 "[ . 1 . 2]"
1 12 PRO 8.590 0.244 15 0 "[ . 1 . 2]"
1 13 HIS 8.832 0.244 15 0 "[ . 1 . 2]"
1 14 CYS 0.266 0.042 15 0 "[ . 1 . 2]"
1 15 LYS 0.048 0.024 3 0 "[ . 1 . 2]"
1 16 LYS 0.048 0.024 3 0 "[ . 1 . 2]"
1 17 GLU 0.178 0.026 15 0 "[ . 1 . 2]"
1 18 THR 0.178 0.026 15 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 TYR 0.130 0.047 9 0 "[ . 1 . 2]"
1 21 PRO 0.072 0.047 9 0 "[ . 1 . 2]"
1 22 ASN 0.058 0.014 5 0 "[ . 1 . 2]"
1 23 ALA 0.279 0.046 13 0 "[ . 1 . 2]"
1 24 LYS 0.098 0.032 13 0 "[ . 1 . 2]"
1 25 CYS 0.091 0.032 13 0 "[ . 1 . 2]"
1 26 MET 0.052 0.027 11 0 "[ . 1 . 2]"
1 27 ASN 0.037 0.027 11 0 "[ . 1 . 2]"
1 28 ARG 0.236 0.117 10 0 "[ . 1 . 2]"
1 29 LYS 0.251 0.117 10 0 "[ . 1 . 2]"
1 30 CYS 0.302 0.302 12 0 "[ . 1 . 2]"
1 31 LYS 0.309 0.302 12 0 "[ . 1 . 2]"
1 32 CYS 0.052 0.019 15 0 "[ . 1 . 2]"
1 33 PHE 0.461 0.100 19 0 "[ . 1 . 2]"
1 34 GLY 0.243 0.100 19 0 "[ . 1 . 2]"
1 35 ARG 0.009 0.009 12 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 THR HB 1 2 ILE H 1.800 . 3.300 2.774 1.856 3.423 0.123 13 0 "[ . 1 . 2]" 1
2 1 1 THR HA 1 2 ILE H 1.800 . 3.300 2.774 2.249 3.507 0.207 20 0 "[ . 1 . 2]" 1
3 1 2 ILE HA 1 3 SER H 1.800 . 2.800 2.454 2.355 2.566 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE HB 1 3 SER H 1.800 . 3.300 3.217 2.885 3.340 0.040 6 0 "[ . 1 . 2]" 1
5 1 3 SER HA 1 4 CYS H 1.800 . 5.000 2.303 2.202 2.513 . 0 0 "[ . 1 . 2]" 1
6 1 3 SER QB 1 4 CYS H 1.800 . 4.300 3.563 2.427 3.987 . 0 0 "[ . 1 . 2]" 1
7 1 4 CYS HA 1 5 THR H 1.800 . 3.300 2.369 2.172 3.523 0.223 9 0 "[ . 1 . 2]" 1
8 1 4 CYS QB 1 5 THR H 1.800 . 6.000 3.233 2.492 3.725 . 0 0 "[ . 1 . 2]" 1
9 1 5 THR H 1 6 ASN H 1.800 . 2.800 2.318 1.908 2.623 . 0 0 "[ . 1 . 2]" 1
10 1 5 THR HA 1 6 ASN H 1.800 . 6.000 3.272 3.065 3.450 . 0 0 "[ . 1 . 2]" 1
11 1 5 THR HB 1 6 ASN H 1.800 . 6.000 4.373 4.085 4.574 . 0 0 "[ . 1 . 2]" 1
12 1 4 CYS QB 1 6 ASN H 1.800 . 3.800 2.782 2.276 3.249 . 0 0 "[ . 1 . 2]" 1
13 1 6 ASN HA 1 7 PRO HD2 1.800 . 3.300 2.734 2.629 2.964 . 0 0 "[ . 1 . 2]" 1
14 1 6 ASN HA 1 7 PRO HD3 1.800 . 2.800 2.076 1.998 2.262 . 0 0 "[ . 1 . 2]" 1
15 1 6 ASN QB 1 7 PRO HD2 1.800 . 3.300 1.886 1.759 2.206 0.041 2 0 "[ . 1 . 2]" 1
16 1 6 ASN QB 1 7 PRO HD3 1.800 . 5.000 2.968 2.486 3.240 . 0 0 "[ . 1 . 2]" 1
17 1 7 PRO HA 1 10 CYS H 1.800 . 3.300 3.090 2.799 3.275 . 0 0 "[ . 1 . 2]" 1
18 1 7 PRO HD2 1 8 LYS H 1.800 . 3.300 2.323 2.254 2.388 . 0 0 "[ . 1 . 2]" 1
19 1 7 PRO HB2 1 8 LYS H 1.800 . 3.300 3.353 3.107 3.434 0.134 19 0 "[ . 1 . 2]" 1
20 1 7 PRO HG2 1 8 LYS H 1.800 . 5.000 2.737 2.432 2.868 . 0 0 "[ . 1 . 2]" 1
21 1 8 LYS HA 1 11 TYR QD 1.800 . 5.100 3.012 1.847 3.937 . 0 0 "[ . 1 . 2]" 1
22 1 8 LYS HA 1 11 TYR H 1.800 . 5.000 3.642 3.343 3.901 . 0 0 "[ . 1 . 2]" 1
23 1 8 LYS HA 1 12 PRO HD3 1.800 . 6.000 3.603 3.132 4.101 . 0 0 "[ . 1 . 2]" 1
24 1 8 LYS H 1 9 GLN H 1.800 . 2.800 2.820 2.735 2.901 0.101 19 0 "[ . 1 . 2]" 1
25 1 8 LYS QB 1 9 GLN H 1.800 . 7.000 2.969 2.525 3.342 . 0 0 "[ . 1 . 2]" 1
26 1 9 GLN H 1 10 CYS H 1.800 . 2.800 2.421 2.188 2.557 . 0 0 "[ . 1 . 2]" 1
27 1 9 GLN HA 1 10 CYS H 1.800 . 6.000 3.555 3.495 3.582 . 0 0 "[ . 1 . 2]" 1
28 1 10 CYS HA 1 13 HIS QB 1.800 . 5.000 2.097 1.877 2.335 . 0 0 "[ . 1 . 2]" 1
29 1 10 CYS HA 1 14 CYS H 1.800 . 6.000 3.333 3.014 3.702 . 0 0 "[ . 1 . 2]" 1
30 1 10 CYS HA 1 11 TYR H 1.800 . 5.000 3.352 3.326 3.386 . 0 0 "[ . 1 . 2]" 1
31 1 10 CYS H 1 11 TYR H 1.800 . 2.800 2.503 2.453 2.579 . 0 0 "[ . 1 . 2]" 1
32 1 10 CYS QB 1 11 TYR H 1.800 . 6.000 3.291 3.211 3.373 . 0 0 "[ . 1 . 2]" 1
33 1 10 CYS QB 1 11 TYR QD 1.800 . 9.300 3.914 3.272 4.909 . 0 0 "[ . 1 . 2]" 1
34 1 11 TYR HA 1 14 CYS QB 1.800 . 5.000 3.496 3.290 3.892 . 0 0 "[ . 1 . 2]" 1
35 1 11 TYR HA 1 14 CYS H 1.800 . 5.000 4.125 4.002 4.245 . 0 0 "[ . 1 . 2]" 1
36 1 11 TYR H 1 13 HIS H 1.800 . 5.000 3.863 3.726 3.944 . 0 0 "[ . 1 . 2]" 1
37 1 11 TYR HB2 1 12 PRO HD2 1.800 . 3.300 2.739 2.606 2.876 . 0 0 "[ . 1 . 2]" 1
38 1 11 TYR H 1 12 PRO HD2 1.800 . 2.800 1.948 1.873 2.065 . 0 0 "[ . 1 . 2]" 1
39 1 11 TYR HB3 1 12 PRO HD3 1.800 . 3.300 2.292 2.142 2.384 . 0 0 "[ . 1 . 2]" 1
40 1 11 TYR HB2 1 12 PRO HD3 1.800 . 2.800 1.804 1.770 1.821 0.030 16 0 "[ . 1 . 2]" 1
41 1 11 TYR QD 1 12 PRO HD3 1.800 . 5.600 3.900 3.803 3.972 . 0 0 "[ . 1 . 2]" 1
42 1 11 TYR H 1 12 PRO HD3 1.800 . 2.800 2.638 2.504 2.790 . 0 0 "[ . 1 . 2]" 1
43 1 12 PRO HA 1 15 LYS H 1.800 . 5.000 3.165 2.877 3.327 . 0 0 "[ . 1 . 2]" 1
44 1 12 PRO HA 1 15 LYS HB3 1.800 . 5.000 2.459 2.096 2.883 . 0 0 "[ . 1 . 2]" 1
45 1 12 PRO HA 1 13 HIS H 1.800 . 6.000 3.577 3.540 3.590 . 0 0 "[ . 1 . 2]" 1
46 1 12 PRO HB2 1 13 HIS H 1.800 . 2.800 3.017 2.999 3.044 0.244 15 0 "[ . 1 . 2]" 1
47 1 12 PRO HD2 1 13 HIS H 1.800 . 5.000 2.442 2.337 2.562 . 0 0 "[ . 1 . 2]" 1
48 1 12 PRO HG2 1 13 HIS H 2.800 2.800 6.000 2.591 2.579 2.601 0.221 15 0 "[ . 1 . 2]" 1
49 1 13 HIS HA 1 16 LYS QB 1.800 . 7.000 4.200 3.079 5.362 . 0 0 "[ . 1 . 2]" 1
50 1 10 CYS HA 1 13 HIS H 1.800 . 6.000 3.361 3.192 3.515 . 0 0 "[ . 1 . 2]" 1
51 1 10 CYS HA 1 13 HIS HD2 1.800 . 5.000 3.743 3.296 5.055 0.055 15 0 "[ . 1 . 2]" 1
52 1 13 HIS HD2 1 14 CYS HA 1.800 . 5.000 4.736 4.225 5.028 0.028 6 0 "[ . 1 . 2]" 1
53 1 13 HIS QB 1 14 CYS H 1.800 . 3.300 2.580 2.369 2.723 . 0 0 "[ . 1 . 2]" 1
54 1 13 HIS H 1 14 CYS H 1.800 . 2.800 2.788 2.701 2.842 0.042 15 0 "[ . 1 . 2]" 1
55 1 13 HIS HD2 1 14 CYS H 1.800 . 5.000 4.519 3.976 5.029 0.029 15 0 "[ . 1 . 2]" 1
56 1 14 CYS HA 1 18 THR MG 1.800 . 6.000 3.465 2.943 3.942 . 0 0 "[ . 1 . 2]" 1
57 1 14 CYS H 1 15 LYS H 1.800 . 2.800 2.452 2.265 2.621 . 0 0 "[ . 1 . 2]" 1
58 1 14 CYS QB 1 15 LYS H 1.800 . 4.300 2.822 2.546 3.004 . 0 0 "[ . 1 . 2]" 1
59 1 14 CYS HA 1 15 LYS H 1.800 . 5.000 3.507 3.458 3.574 . 0 0 "[ . 1 . 2]" 1
60 1 15 LYS H 1 17 GLU H 1.800 . 6.000 4.055 3.889 4.228 . 0 0 "[ . 1 . 2]" 1
61 1 15 LYS HA 1 16 LYS H 1.800 . 6.000 3.484 3.417 3.554 . 0 0 "[ . 1 . 2]" 1
62 1 15 LYS H 1 16 LYS H 1.800 . 2.800 2.747 2.626 2.824 0.024 3 0 "[ . 1 . 2]" 1
63 1 15 LYS HB3 1 16 LYS H 1.800 . 3.300 2.995 2.651 3.229 . 0 0 "[ . 1 . 2]" 1
64 1 15 LYS HB2 1 16 LYS H 1.800 . 5.000 4.095 3.886 4.261 . 0 0 "[ . 1 . 2]" 1
65 1 16 LYS H 1 18 THR H 1.800 . 6.000 4.219 3.773 4.851 . 0 0 "[ . 1 . 2]" 1
66 1 13 HIS HA 1 16 LYS H 1.800 . 5.000 4.044 3.568 4.359 . 0 0 "[ . 1 . 2]" 1
67 1 16 LYS H 1 17 GLU H 1.800 . 2.800 2.135 1.938 2.752 . 0 0 "[ . 1 . 2]" 1
68 1 16 LYS HA 1 17 GLU H 1.800 . 5.000 3.438 3.081 3.531 . 0 0 "[ . 1 . 2]" 1
69 1 16 LYS QB 1 17 GLU H 1.800 . 4.300 3.156 2.770 3.899 . 0 0 "[ . 1 . 2]" 1
70 1 13 HIS HA 1 17 GLU H 1.800 . 6.000 4.891 4.501 5.657 . 0 0 "[ . 1 . 2]" 1
71 1 14 CYS HA 1 17 GLU H 1.800 . 5.000 2.875 2.630 3.797 . 0 0 "[ . 1 . 2]" 1
72 1 14 CYS HA 1 17 GLU QB 1.800 . 6.000 1.998 1.844 2.515 . 0 0 "[ . 1 . 2]" 1
73 1 17 GLU HA 1 18 THR H 1.800 . 6.000 3.574 3.490 3.592 . 0 0 "[ . 1 . 2]" 1
74 1 17 GLU H 1 18 THR H 1.800 . 2.800 2.701 2.198 2.826 0.026 15 0 "[ . 1 . 2]" 1
75 1 17 GLU QB 1 18 THR H 1.800 . 7.000 2.411 2.115 3.285 . 0 0 "[ . 1 . 2]" 1
76 1 17 GLU QB 1 18 THR MG 1.800 . 4.300 2.871 2.303 3.188 . 0 0 "[ . 1 . 2]" 1
77 1 18 THR H 1 20 TYR H 1.800 . 5.000 3.968 2.949 4.992 . 0 0 "[ . 1 . 2]" 1
78 1 14 CYS HA 1 18 THR H 1.800 . 5.000 3.446 3.011 3.977 . 0 0 "[ . 1 . 2]" 1
79 1 15 LYS HA 1 18 THR H 1.800 . 5.000 4.537 3.816 4.840 . 0 0 "[ . 1 . 2]" 1
80 1 18 THR HA 1 19 GLY H 1.800 . 5.000 3.227 2.831 3.584 . 0 0 "[ . 1 . 2]" 1
81 1 18 THR H 1 19 GLY H 1.800 . 2.800 2.146 1.869 2.632 . 0 0 "[ . 1 . 2]" 1
82 1 19 GLY QA 1 20 TYR H 1.800 . 3.800 2.696 2.306 2.931 . 0 0 "[ . 1 . 2]" 1
83 1 19 GLY H 1 20 TYR H 1.800 . 5.000 3.129 2.131 4.113 . 0 0 "[ . 1 . 2]" 1
84 1 19 GLY QA 1 20 TYR QD 1.800 . 8.300 3.822 3.146 4.666 . 0 0 "[ . 1 . 2]" 1
85 1 18 THR MG 1 20 TYR H 1.800 . 6.000 2.498 1.823 4.100 . 0 0 "[ . 1 . 2]" 1
86 1 20 TYR HA 1 21 PRO QD 1.800 . 3.800 1.851 1.825 1.870 . 0 0 "[ . 1 . 2]" 1
87 1 20 TYR QD 1 21 PRO HD3 1.800 . 7.300 3.732 2.821 4.340 . 0 0 "[ . 1 . 2]" 1
88 1 20 TYR QE 1 21 PRO HD2 1.800 . 7.300 5.387 4.366 6.082 . 0 0 "[ . 1 . 2]" 1
89 1 20 TYR HB3 1 21 PRO HD2 1.800 . 3.300 2.984 2.552 3.347 0.047 9 0 "[ . 1 . 2]" 1
90 1 20 TYR HA 1 21 PRO QG 1.800 . 7.000 3.806 3.797 3.829 . 0 0 "[ . 1 . 2]" 1
91 1 21 PRO HD2 1 22 ASN H 1.800 . 2.800 2.326 2.253 2.506 . 0 0 "[ . 1 . 2]" 1
92 1 21 PRO QG 1 22 ASN H 1.800 . 6.000 2.824 2.497 3.284 . 0 0 "[ . 1 . 2]" 1
93 1 20 TYR HB3 1 22 ASN H 1.800 . 3.300 2.954 2.295 3.314 0.014 5 0 "[ . 1 . 2]" 1
94 1 22 ASN HA 1 23 ALA H 1.800 . 2.800 2.224 2.183 2.330 . 0 0 "[ . 1 . 2]" 1
95 1 23 ALA HA 1 32 CYS HA 1.800 . 2.800 2.661 1.866 2.819 0.019 15 0 "[ . 1 . 2]" 1
96 1 23 ALA HA 1 33 PHE H 1.800 . 3.300 3.292 3.203 3.346 0.046 13 0 "[ . 1 . 2]" 1
97 1 23 ALA HA 1 24 LYS H 1.800 . 2.800 2.472 2.214 2.792 . 0 0 "[ . 1 . 2]" 1
98 1 23 ALA MB 1 24 LYS H 1.800 . 4.300 2.471 1.923 3.014 . 0 0 "[ . 1 . 2]" 1
99 1 23 ALA MB 1 24 LYS HA 1.800 . 6.000 3.965 3.842 4.262 . 0 0 "[ . 1 . 2]" 1
100 1 24 LYS H 1 31 LYS H 1.800 . 3.300 3.006 2.383 3.307 0.007 1 0 "[ . 1 . 2]" 1
101 1 24 LYS HA 1 25 CYS H 1.800 . 2.800 2.419 2.198 2.711 . 0 0 "[ . 1 . 2]" 1
102 1 24 LYS HB3 1 25 CYS H 1.800 . 3.300 2.600 1.980 3.309 0.009 10 0 "[ . 1 . 2]" 1
103 1 24 LYS HB2 1 25 CYS HA 1.800 . 5.000 4.904 4.634 5.032 0.032 13 0 "[ . 1 . 2]" 1
104 1 25 CYS HA 1 31 LYS H 1.800 . 5.000 3.455 2.899 3.963 . 0 0 "[ . 1 . 2]" 1
105 1 25 CYS HA 1 29 LYS H 1.800 . 5.000 3.887 3.086 4.662 . 0 0 "[ . 1 . 2]" 1
106 1 25 CYS HA 1 26 MET H 1.800 . 2.800 2.292 2.176 2.631 . 0 0 "[ . 1 . 2]" 1
107 1 25 CYS HB3 1 26 MET QG 1.800 . 7.000 5.434 4.746 6.263 . 0 0 "[ . 1 . 2]" 1
108 1 26 MET H 1 29 LYS H 1.800 . 3.300 2.725 2.047 3.315 0.015 10 0 "[ . 1 . 2]" 1
109 1 26 MET HA 1 27 ASN H 1.800 . 2.800 2.328 2.164 2.827 0.027 11 0 "[ . 1 . 2]" 1
110 1 27 ASN HA 1 28 ARG H 1.800 . 2.800 2.571 2.299 2.794 . 0 0 "[ . 1 . 2]" 1
111 1 28 ARG HA 1 29 LYS H 1.800 . 3.300 2.875 2.756 3.087 . 0 0 "[ . 1 . 2]" 1
112 1 28 ARG H 1 29 LYS H 1.800 . 2.800 2.716 2.440 2.917 0.117 10 0 "[ . 1 . 2]" 1
113 1 29 LYS HA 1 30 CYS H 1.800 . 2.800 2.358 2.194 2.729 . 0 0 "[ . 1 . 2]" 1
114 1 30 CYS HA 1 31 LYS QG 4.500 4.500 34.500 5.382 4.198 5.892 0.302 12 0 "[ . 1 . 2]" 1
115 1 30 CYS HA 1 31 LYS H 1.800 . 2.800 2.269 2.191 2.427 . 0 0 "[ . 1 . 2]" 1
116 1 31 LYS HA 1 32 CYS H 1.800 . 2.800 2.250 2.186 2.468 . 0 0 "[ . 1 . 2]" 1
117 1 31 LYS QG 1 32 CYS H 1.800 . 7.000 3.436 2.739 4.260 . 0 0 "[ . 1 . 2]" 1
118 1 31 LYS QB 1 32 CYS H 1.800 . 6.000 3.738 2.934 4.016 . 0 0 "[ . 1 . 2]" 1
119 1 32 CYS HA 1 33 PHE H 1.800 . 2.800 2.416 2.247 2.556 . 0 0 "[ . 1 . 2]" 1
120 1 23 ALA MB 1 33 PHE H 1.800 . 6.000 3.396 2.893 3.964 . 0 0 "[ . 1 . 2]" 1
121 1 33 PHE HA 1 34 GLY H 1.800 . 2.800 2.700 2.400 2.900 0.100 19 0 "[ . 1 . 2]" 1
122 1 33 PHE H 1 34 GLY H 1.800 . 3.300 3.207 2.707 3.329 0.029 16 0 "[ . 1 . 2]" 1
123 1 34 GLY H 1 35 ARG QG 1.800 . 6.000 4.440 2.442 5.420 . 0 0 "[ . 1 . 2]" 1
124 1 32 CYS HB3 1 34 GLY H 1.800 . 5.000 3.571 3.153 3.976 . 0 0 "[ . 1 . 2]" 1
125 1 32 CYS HB2 1 34 GLY H 1.800 . 5.000 3.310 2.704 4.583 . 0 0 "[ . 1 . 2]" 1
126 1 34 GLY QA 1 35 ARG H 1.800 . 3.800 2.688 2.274 2.916 . 0 0 "[ . 1 . 2]" 1
127 1 34 GLY H 1 35 ARG H 1.800 . 3.300 2.746 1.842 3.309 0.009 12 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 63
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 48.175
_Distance_constraint_stats_list.Viol_max 0.438
_Distance_constraint_stats_list.Viol_rms 0.0204
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.1095
_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 . 2]"
1 2 ILE 0.021 0.021 1 0 "[ . 1 . 2]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 CYS 0.300 0.121 12 0 "[ . 1 . 2]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 0.300 0.121 12 0 "[ . 1 . 2]"
1 10 CYS 0.876 0.166 18 0 "[ . 1 . 2]"
1 11 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 HIS 0.021 0.021 1 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 15 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 THR 0.244 0.100 13 0 "[ . 1 . 2]"
1 20 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PRO 0.000 0.000 15 0 "[ . 1 . 2]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ALA 0.905 0.166 18 0 "[ . 1 . 2]"
1 24 LYS 0.938 0.438 18 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LYS 0.938 0.438 18 0 "[ . 1 . 2]"
1 32 CYS 0.265 0.100 13 0 "[ . 1 . 2]"
1 33 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.007 0.007 16 0 "[ . 1 . 2]"
1 35 ARG 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 1 THR MG 1 29 LYS HA 1.800 . 6.000 3.738 1.930 4.983 . 0 0 "[ . 1 . 2]" 2
2 1 2 ILE MG 1 30 CYS QB 1.800 . 7.000 4.404 3.375 5.212 . 0 0 "[ . 1 . 2]" 2
3 1 2 ILE MD 1 10 CYS HA 1.800 . 7.000 4.512 4.005 5.207 . 0 0 "[ . 1 . 2]" 2
4 1 3 SER HA 1 28 ARG QB 1.800 . 6.000 3.827 2.582 4.876 . 0 0 "[ . 1 . 2]" 2
5 1 4 CYS H 1 28 ARG HA 1.800 . 5.000 3.332 2.274 4.308 . 0 0 "[ . 1 . 2]" 2
6 1 4 CYS H 1 28 ARG QB 1.800 . 6.000 4.632 2.994 5.314 . 0 0 "[ . 1 . 2]" 2
7 1 4 CYS QB 1 9 GLN QB 1.800 . 6.000 2.320 1.679 3.645 0.121 12 0 "[ . 1 . 2]" 2
8 1 5 THR MG 1 28 ARG QD 1.800 . 7.000 4.540 3.044 5.149 . 0 0 "[ . 1 . 2]" 2
9 1 7 PRO QB 1 24 LYS HA 1.800 . 4.300 3.201 2.492 3.606 . 0 0 "[ . 1 . 2]" 2
10 1 7 PRO QB 1 25 CYS H 1.800 . 6.000 4.244 3.119 5.051 . 0 0 "[ . 1 . 2]" 2
11 1 11 TYR QD 1 22 ASN HA 1.800 . 8.300 3.914 3.173 4.766 . 0 0 "[ . 1 . 2]" 2
12 1 11 TYR QE 1 22 ASN HA 1.800 . 7.300 3.014 2.137 4.254 . 0 0 "[ . 1 . 2]" 2
13 1 8 LYS HA 1 11 TYR QE 1.800 . 7.300 4.459 3.938 5.018 . 0 0 "[ . 1 . 2]" 2
14 1 8 LYS QG 1 11 TYR QE 1.800 . 6.600 4.700 3.959 5.548 . 0 0 "[ . 1 . 2]" 2
15 1 8 LYS QB 1 11 TYR QD 1.800 . 8.300 4.718 3.869 5.476 . 0 0 "[ . 1 . 2]" 2
16 1 7 PRO QG 1 11 TYR QE 1.800 . 5.100 3.567 2.497 4.342 . 0 0 "[ . 1 . 2]" 2
17 1 7 PRO HB3 1 11 TYR QE 1.800 . 7.300 3.418 2.883 3.821 . 0 0 "[ . 1 . 2]" 2
18 1 13 HIS HD2 1 30 CYS QB 1.800 . 6.000 3.538 2.363 5.171 . 0 0 "[ . 1 . 2]" 2
19 1 2 ILE MG 1 13 HIS HD2 1.800 . 6.000 4.709 3.826 4.980 . 0 0 "[ . 1 . 2]" 2
20 1 2 ILE MD 1 13 HIS HD2 1.800 . 6.000 2.361 1.779 3.188 0.021 1 0 "[ . 1 . 2]" 2
21 1 2 ILE MD 1 13 HIS QB 1.800 . 4.300 3.179 2.799 3.356 . 0 0 "[ . 1 . 2]" 2
22 1 13 HIS HE1 1 17 GLU QB 1.800 . 6.000 4.855 3.885 5.413 . 0 0 "[ . 1 . 2]" 2
23 1 20 TYR QD 1 34 GLY QA 1.800 . 6.600 3.172 1.941 4.545 . 0 0 "[ . 1 . 2]" 2
24 1 20 TYR HB2 1 34 GLY QA 1.800 . 6.000 3.446 2.138 4.668 . 0 0 "[ . 1 . 2]" 2
25 1 14 CYS QB 1 20 TYR HB3 1.800 . 6.000 5.092 4.326 5.385 . 0 0 "[ . 1 . 2]" 2
26 1 11 TYR HA 1 21 PRO HA 1.800 . 5.000 3.425 2.447 3.800 . 0 0 "[ . 1 . 2]" 2
27 1 15 LYS HB2 1 21 PRO HA 1.800 . 5.000 2.864 2.484 3.627 . 0 0 "[ . 1 . 2]" 2
28 1 15 LYS HB3 1 21 PRO HA 1.800 . 5.000 4.244 3.893 4.986 . 0 0 "[ . 1 . 2]" 2
29 1 15 LYS HA 1 21 PRO HA 1.800 . 5.000 2.872 2.154 3.856 . 0 0 "[ . 1 . 2]" 2
30 1 14 CYS QB 1 21 PRO HA 1.800 . 3.300 2.817 2.552 3.013 . 0 0 "[ . 1 . 2]" 2
31 1 15 LYS HB2 1 21 PRO HD3 1.800 . 5.000 4.484 3.812 5.000 0.000 15 0 "[ . 1 . 2]" 2
32 1 11 TYR QD 1 23 ALA MB 1.800 . 7.300 3.477 2.743 4.469 . 0 0 "[ . 1 . 2]" 2
33 1 11 TYR QE 1 23 ALA MB 1.800 . 8.300 4.281 3.764 5.032 . 0 0 "[ . 1 . 2]" 2
34 1 11 TYR HA 1 23 ALA MB 1.800 . 6.000 3.222 2.553 3.927 . 0 0 "[ . 1 . 2]" 2
35 1 23 ALA MB 1 32 CYS HA 1.800 . 6.000 2.055 1.772 2.540 0.028 11 0 "[ . 1 . 2]" 2
36 1 14 CYS QB 1 23 ALA MB 1.800 . 6.000 2.435 2.052 2.688 . 0 0 "[ . 1 . 2]" 2
37 1 10 CYS QB 1 23 ALA MB 1.800 . 5.300 1.923 1.634 2.934 0.166 18 0 "[ . 1 . 2]" 2
38 1 11 TYR QE 1 23 ALA H 1.800 . 5.100 2.893 2.209 3.970 . 0 0 "[ . 1 . 2]" 2
39 1 24 LYS H 1 33 PHE QE 1.800 . 5.600 3.840 2.384 5.076 . 0 0 "[ . 1 . 2]" 2
40 1 24 LYS QD 1 33 PHE QE 1.800 . 6.600 3.198 1.843 5.013 . 0 0 "[ . 1 . 2]" 2
41 1 24 LYS QG 1 33 PHE QE 1.800 . 6.600 2.784 1.870 4.384 . 0 0 "[ . 1 . 2]" 2
42 1 24 LYS HB2 1 33 PHE QE 1.800 . 5.600 3.309 2.132 4.679 . 0 0 "[ . 1 . 2]" 2
43 1 24 LYS QE 1 33 PHE QE 1.800 . 8.300 4.113 2.009 5.197 . 0 0 "[ . 1 . 2]" 2
44 1 24 LYS HB2 1 26 MET QG 1.800 . 6.000 4.283 3.247 5.105 . 0 0 "[ . 1 . 2]" 2
45 1 24 LYS H 1 32 CYS HA 1.800 . 5.000 3.773 3.114 4.189 . 0 0 "[ . 1 . 2]" 2
46 1 24 LYS H 1 31 LYS QG 4.500 4.500 34.500 5.091 4.062 6.017 0.438 18 0 "[ . 1 . 2]" 2
47 1 7 PRO HA 1 25 CYS HB2 1.800 . 5.100 4.283 2.497 5.070 . 0 0 "[ . 1 . 2]" 2
48 1 25 CYS HA 1 30 CYS HA 1.800 . 2.800 2.301 1.849 2.684 . 0 0 "[ . 1 . 2]" 2
49 1 23 ALA MB 1 30 CYS QB 1.800 . 7.000 4.755 3.506 5.130 . 0 0 "[ . 1 . 2]" 2
50 1 26 MET H 1 30 CYS HA 1.800 . 6.000 3.654 3.015 4.085 . 0 0 "[ . 1 . 2]" 2
51 1 10 CYS QB 1 30 CYS QB 1.800 . 7.000 3.897 2.245 4.407 . 0 0 "[ . 1 . 2]" 2
52 1 23 ALA MB 1 31 LYS H 1.800 . 7.000 3.431 2.691 4.058 . 0 0 "[ . 1 . 2]" 2
53 1 14 CYS QB 1 32 CYS HB3 1.800 . 4.300 2.467 1.855 3.593 . 0 0 "[ . 1 . 2]" 2
54 1 18 THR MG 1 32 CYS HB3 1.800 . 3.800 2.259 1.700 2.932 0.100 13 0 "[ . 1 . 2]" 2
55 1 18 THR MG 1 33 PHE HB2 1.800 . 6.000 4.896 4.783 5.014 . 0 0 "[ . 1 . 2]" 2
56 1 24 LYS H 1 33 PHE QD 1.800 . 7.300 4.076 2.894 5.545 . 0 0 "[ . 1 . 2]" 2
57 1 18 THR MG 1 33 PHE H 1.800 . 6.000 3.473 2.707 4.130 . 0 0 "[ . 1 . 2]" 2
58 1 22 ASN QB 1 33 PHE H 1.800 . 6.000 4.033 3.297 5.157 . 0 0 "[ . 1 . 2]" 2
59 1 18 THR MG 1 34 GLY QA 1.800 . 7.000 2.657 1.793 3.982 0.007 16 0 "[ . 1 . 2]" 2
60 1 18 THR MG 1 34 GLY H 1.800 . 6.000 3.015 2.122 4.251 . 0 0 "[ . 1 . 2]" 2
61 1 20 TYR QD 1 35 ARG HA 1.800 . 7.300 5.315 2.963 6.544 . 0 0 "[ . 1 . 2]" 2
62 1 20 TYR QD 1 35 ARG H 1.800 . 7.300 5.015 3.259 6.453 . 0 0 "[ . 1 . 2]" 2
63 1 20 TYR QE 1 35 ARG H 1.800 . 8.300 6.064 4.067 7.540 . 0 0 "[ . 1 . 2]" 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 56
_Distance_constraint_stats_list.Viol_count 144
_Distance_constraint_stats_list.Viol_total 211.390
_Distance_constraint_stats_list.Viol_max 0.169
_Distance_constraint_stats_list.Viol_rms 0.0297
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0734
_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 . 2]"
1 2 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 TYR 3.672 0.151 16 0 "[ . 1 . 2]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.459 0.058 6 0 "[ . 1 . 2]"
1 17 GLU 1.696 0.169 9 0 "[ . 1 . 2]"
1 18 THR 0.007 0.007 16 0 "[ . 1 . 2]"
1 19 GLY 2.420 0.165 19 0 "[ . 1 . 2]"
1 20 TYR 0.135 0.106 10 0 "[ . 1 . 2]"
1 22 ASN 0.420 0.081 9 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 0.127 0.027 7 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASN 0.013 0.008 2 0 "[ . 1 . 2]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.421 0.117 14 0 "[ . 1 . 2]"
1 35 ARG 1.199 0.168 5 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 THR HA 1 1 THR MG 1.800 . 3.800 2.377 1.922 3.200 . 0 0 "[ . 1 . 2]" 3
2 1 2 ILE HA 1 2 ILE MG 1.800 . 3.800 2.110 1.979 2.198 . 0 0 "[ . 1 . 2]" 3
3 1 2 ILE H 1 2 ILE HB 1.800 . 4.300 2.980 2.683 3.702 . 0 0 "[ . 1 . 2]" 3
4 1 5 THR H 1 5 THR MG 1.800 . 3.300 2.200 1.830 2.661 . 0 0 "[ . 1 . 2]" 3
5 1 8 LYS H 1 8 LYS QG 1.800 . 5.000 2.856 1.838 3.917 . 0 0 "[ . 1 . 2]" 3
6 1 9 GLN H 1 9 GLN QG 1.800 . 4.300 3.096 1.895 4.006 . 0 0 "[ . 1 . 2]" 3
7 1 10 CYS H 1 10 CYS QB 1.800 . 3.800 2.299 2.112 2.653 . 0 0 "[ . 1 . 2]" 3
8 1 11 TYR H 1 11 TYR HA 1.800 . 2.800 2.866 2.852 2.880 0.080 10 0 "[ . 1 . 2]" 3
9 1 11 TYR H 1 11 TYR HB2 1.800 . 2.800 2.104 2.092 2.121 . 0 0 "[ . 1 . 2]" 3
10 1 11 TYR H 1 11 TYR HB3 1.800 . 3.300 3.418 3.409 3.451 0.151 16 0 "[ . 1 . 2]" 3
11 1 11 TYR HA 1 11 TYR QD 1.800 . 5.100 2.120 1.871 2.569 . 0 0 "[ . 1 . 2]" 3
12 1 12 PRO HA 1 12 PRO HB3 1.800 . 2.800 2.290 2.286 2.297 . 0 0 "[ . 1 . 2]" 3
13 1 12 PRO HD3 1 12 PRO HG3 1.800 . 2.800 2.270 2.261 2.277 . 0 0 "[ . 1 . 2]" 3
14 1 13 HIS H 1 13 HIS QB 1.800 . 3.800 2.265 2.075 2.296 . 0 0 "[ . 1 . 2]" 3
15 1 14 CYS H 1 14 CYS QB 1.800 . 3.800 2.341 2.137 2.549 . 0 0 "[ . 1 . 2]" 3
16 1 15 LYS H 1 15 LYS HA 1.800 . 2.800 2.818 2.782 2.858 0.058 6 0 "[ . 1 . 2]" 3
17 1 15 LYS H 1 15 LYS HB3 1.800 . 2.800 2.586 2.372 2.833 0.033 8 0 "[ . 1 . 2]" 3
18 1 15 LYS H 1 15 LYS HB2 1.800 . 2.800 2.533 2.293 2.737 . 0 0 "[ . 1 . 2]" 3
19 1 15 LYS HA 1 15 LYS HB2 1.800 . 2.800 2.471 2.366 2.605 . 0 0 "[ . 1 . 2]" 3
20 1 15 LYS HA 1 15 LYS QG 1.800 . 4.300 2.427 2.104 3.041 . 0 0 "[ . 1 . 2]" 3
21 1 17 GLU H 1 17 GLU HA 1.800 . 2.800 2.882 2.832 2.969 0.169 9 0 "[ . 1 . 2]" 3
22 1 17 GLU H 1 17 GLU HG3 1.800 . 5.000 3.643 2.617 4.087 . 0 0 "[ . 1 . 2]" 3
23 1 17 GLU H 1 17 GLU HG2 1.800 . 3.300 2.860 2.329 3.348 0.048 18 0 "[ . 1 . 2]" 3
24 1 18 THR H 1 18 THR MG 1.800 . 2.800 1.950 1.793 2.179 0.007 16 0 "[ . 1 . 2]" 3
25 1 19 GLY H 1 19 GLY HA3 1.800 . 2.800 2.921 2.835 2.965 0.165 19 0 "[ . 1 . 2]" 3
26 1 19 GLY H 1 19 GLY HA2 1.800 . 2.800 2.403 2.342 2.671 . 0 0 "[ . 1 . 2]" 3
27 1 20 TYR H 1 20 TYR HB2 1.800 . 2.800 2.455 2.217 2.795 . 0 0 "[ . 1 . 2]" 3
28 1 20 TYR HB3 1 20 TYR QE 1.800 . 5.000 4.485 4.416 4.541 . 0 0 "[ . 1 . 2]" 3
29 1 20 TYR H 1 20 TYR QD 1.800 . 3.300 2.703 1.947 3.406 0.106 10 0 "[ . 1 . 2]" 3
30 1 22 ASN H 1 22 ASN HA 1.800 . 2.800 2.811 2.757 2.881 0.081 9 0 "[ . 1 . 2]" 3
31 1 23 ALA H 1 23 ALA MB 1.800 . 3.800 2.753 2.526 2.940 . 0 0 "[ . 1 . 2]" 3
32 1 24 LYS H 1 24 LYS HB2 1.800 . 2.800 2.704 2.322 2.827 0.027 7 0 "[ . 1 . 2]" 3
33 1 24 LYS H 1 24 LYS QG 1.800 . 4.300 3.199 2.650 3.953 . 0 0 "[ . 1 . 2]" 3
34 1 24 LYS HB2 1 24 LYS QE 1.800 . 3.800 2.992 1.943 3.410 . 0 0 "[ . 1 . 2]" 3
35 1 25 CYS H 1 25 CYS HB2 1.800 . 2.800 2.468 2.179 2.675 . 0 0 "[ . 1 . 2]" 3
36 1 25 CYS HA 1 25 CYS HB3 1.800 . 2.800 2.618 2.484 2.743 . 0 0 "[ . 1 . 2]" 3
37 1 26 MET QB 1 26 MET QG 1.800 . 4.800 2.073 2.039 2.107 . 0 0 "[ . 1 . 2]" 3
38 1 27 ASN H 1 27 ASN HA 1.800 . 2.800 2.451 2.359 2.808 0.008 2 0 "[ . 1 . 2]" 3
39 1 27 ASN HA 1 27 ASN HB3 1.800 . 2.800 2.375 2.278 2.508 . 0 0 "[ . 1 . 2]" 3
40 1 27 ASN HA 1 27 ASN HB2 1.800 . 2.800 2.581 2.425 2.729 . 0 0 "[ . 1 . 2]" 3
41 1 28 ARG H 1 28 ARG HA 1.800 . 2.800 2.349 2.341 2.362 . 0 0 "[ . 1 . 2]" 3
42 1 28 ARG HA 1 28 ARG QG 1.800 . 3.800 2.364 1.907 3.328 . 0 0 "[ . 1 . 2]" 3
43 1 28 ARG QB 1 28 ARG QD 1.800 . 5.300 2.206 1.923 2.774 . 0 0 "[ . 1 . 2]" 3
44 1 29 LYS H 1 29 LYS QB 1.800 . 3.800 2.643 2.482 3.128 . 0 0 "[ . 1 . 2]" 3
45 1 29 LYS HA 1 29 LYS QG 1.800 . 4.300 2.214 1.903 3.305 . 0 0 "[ . 1 . 2]" 3
46 1 29 LYS QB 1 29 LYS QE 1.800 . 5.300 3.281 1.890 3.672 . 0 0 "[ . 1 . 2]" 3
47 1 31 LYS QB 1 31 LYS QG 1.800 . 4.800 2.069 2.022 2.108 . 0 0 "[ . 1 . 2]" 3
48 1 31 LYS QB 1 31 LYS QD 1.800 . 4.800 2.125 1.896 2.368 . 0 0 "[ . 1 . 2]" 3
49 1 32 CYS H 1 32 CYS HB2 1.800 . 2.800 2.596 2.319 2.773 . 0 0 "[ . 1 . 2]" 3
50 1 33 PHE H 1 33 PHE HB2 1.800 . 2.800 2.380 2.181 2.800 . 0 0 "[ . 1 . 2]" 3
51 1 33 PHE H 1 33 PHE QD 1.800 . 5.600 3.185 2.386 3.872 . 0 0 "[ . 1 . 2]" 3
52 1 34 GLY H 1 34 GLY HA2 1.800 . 2.800 2.779 2.367 2.917 0.117 14 0 "[ . 1 . 2]" 3
53 1 35 ARG H 1 35 ARG HA 1.800 . 2.800 2.762 2.344 2.968 0.168 5 0 "[ . 1 . 2]" 3
54 1 35 ARG H 1 35 ARG QD 1.800 . 6.000 4.187 3.003 5.220 . 0 0 "[ . 1 . 2]" 3
55 1 35 ARG QB 1 35 ARG QD 1.800 . 4.800 2.128 1.894 2.447 . 0 0 "[ . 1 . 2]" 3
56 1 35 ARG QD 1 35 ARG QG 1.800 . 7.000 2.047 1.997 2.096 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 82
_Distance_constraint_stats_list.Viol_total 48.155
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0187
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0294
_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 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 1.827 0.100 20 0 "[ . 1 . 2]"
1 10 CYS 0.197 0.046 17 0 "[ . 1 . 2]"
1 11 TYR 0.136 0.029 4 0 "[ . 1 . 2]"
1 13 HIS 1.827 0.100 20 0 "[ . 1 . 2]"
1 14 CYS 0.225 0.046 17 0 "[ . 1 . 2]"
1 15 LYS 0.136 0.029 4 0 "[ . 1 . 2]"
1 18 THR 0.028 0.014 14 0 "[ . 1 . 2]"
1 24 LYS 0.126 0.039 4 0 "[ . 1 . 2]"
1 26 MET 0.093 0.029 8 0 "[ . 1 . 2]"
1 29 LYS 0.093 0.029 8 0 "[ . 1 . 2]"
1 31 LYS 0.126 0.039 4 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 PRO O 1 11 TYR H 1.500 . 2.300 2.078 2.034 2.102 . 0 0 "[ . 1 . 2]" 4
2 1 7 PRO O 1 11 TYR N 2.400 2.400 3.300 2.737 2.600 2.837 . 0 0 "[ . 1 . 2]" 4
3 1 9 GLN O 1 13 HIS H 1.500 . 2.300 2.377 2.356 2.400 0.100 20 0 "[ . 1 . 2]" 4
4 1 9 GLN O 1 13 HIS N 2.400 2.400 3.300 3.311 3.264 3.336 0.036 20 0 "[ . 1 . 2]" 4
5 1 10 CYS O 1 14 CYS H 1.500 . 2.300 2.239 2.100 2.346 0.046 17 0 "[ . 1 . 2]" 4
6 1 10 CYS O 1 14 CYS N 2.400 2.400 3.300 3.106 2.981 3.222 . 0 0 "[ . 1 . 2]" 4
7 1 11 TYR O 1 15 LYS H 1.500 . 2.300 2.279 2.161 2.329 0.029 4 0 "[ . 1 . 2]" 4
8 1 11 TYR O 1 15 LYS N 2.400 2.400 3.300 3.044 2.886 3.188 . 0 0 "[ . 1 . 2]" 4
9 1 14 CYS O 1 18 THR H 1.500 . 2.300 2.187 2.056 2.314 0.014 14 0 "[ . 1 . 2]" 4
10 1 14 CYS O 1 18 THR N 2.400 2.400 3.300 3.102 2.985 3.286 . 0 0 "[ . 1 . 2]" 4
11 1 24 LYS H 1 31 LYS O 1.500 . 2.300 2.238 2.095 2.339 0.039 4 0 "[ . 1 . 2]" 4
12 1 24 LYS N 1 31 LYS O 2.400 2.400 3.300 3.154 2.996 3.287 . 0 0 "[ . 1 . 2]" 4
13 1 24 LYS O 1 31 LYS H 1.500 . 2.300 2.191 2.091 2.319 0.019 7 0 "[ . 1 . 2]" 4
14 1 24 LYS O 1 31 LYS N 2.400 2.400 3.300 2.969 2.612 3.251 . 0 0 "[ . 1 . 2]" 4
15 1 26 MET H 1 29 LYS O 1.500 . 2.300 2.177 2.083 2.308 0.008 8 0 "[ . 1 . 2]" 4
16 1 26 MET N 1 29 LYS O 2.400 2.400 3.300 2.998 2.787 3.273 . 0 0 "[ . 1 . 2]" 4
17 1 26 MET O 1 29 LYS H 1.500 . 2.300 2.201 2.078 2.329 0.029 8 0 "[ . 1 . 2]" 4
18 1 26 MET O 1 29 LYS N 2.400 2.400 3.300 2.745 2.588 3.053 . 0 0 "[ . 1 . 2]" 4
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 2:46:06 PM GMT (wattos1)