NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612817 |
5t0x   |
30156 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5t0x
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 110
_Distance_constraint_stats_list.Viol_count 932
_Distance_constraint_stats_list.Viol_total 7367.618
_Distance_constraint_stats_list.Viol_max 4.446
_Distance_constraint_stats_list.Viol_rms 1.0593
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6698
_Distance_constraint_stats_list.Viol_average_violations_only 0.7905
_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 14 GLU 9.074 1.855 3 3 "[ + .* -1]"
1 15 ALA 0.118 0.061 1 0 "[ . 1]"
1 18 LEU 7.980 1.516 5 2 "[ + *1]"
1 27 ILE 42.121 4.367 3 10 [**+*******]
1 32 LEU 13.716 2.475 4 9 "[*-*+*** **]"
1 35 VAL 0.514 0.154 3 0 "[ . 1]"
1 36 MET 13.865 2.907 4 5 "[* *+. * -1]"
1 39 LEU 0.926 0.067 8 0 "[ . 1]"
1 51 MET 0.920 0.138 1 0 "[ . 1]"
1 52 ILE 3.176 1.512 4 1 "[ +. 1]"
1 54 GLU 3.946 1.698 9 2 "[ . -+1]"
1 55 VAL 15.341 1.946 8 10 [***-***+**]
1 63 ILE 28.063 3.816 4 10 [-**+******]
1 71 MET 14.771 2.511 6 6 "[ * *+ **-]"
1 72 MET 32.698 3.426 8 10 [**-****+**]
1 84 GLU 55.613 3.924 2 9 "[*+****** *]"
1 85 ILE 1.581 0.230 8 0 "[ . 1]"
1 87 GLU 1.181 0.256 7 0 "[ . 1]"
1 88 ALA 2.037 0.347 3 0 "[ . 1]"
1 100 ILE 37.154 3.131 3 8 "[**+**** *1]"
1 105 LEU 56.411 4.008 9 10 [*******-+*]
1 108 VAL 37.136 3.843 3 10 [**+******-]
1 109 MET 1.398 0.295 3 0 "[ . 1]"
1 112 LEU 41.898 4.026 8 10 [**-****+**]
1 123 GLU 4.160 2.153 4 2 "[ -+. 1]"
1 124 MET 36.135 4.446 6 10 [*****+***-]
1 125 ILE 75.279 2.418 4 10 [-**+******]
1 128 ALA 18.702 1.956 8 10 [**-****+**]
1 136 VAL 21.431 2.210 5 10 [****+**-**]
1 144 MET 25.015 3.197 10 10 [******-**+]
1 145 MET 37.219 3.557 2 10 [*+*****-**]
2 1 ARG 3.703 1.698 9 2 "[ . -+1]"
2 2 ALA 0.613 0.137 1 0 "[ . 1]"
2 3 ALA 11.964 2.319 7 5 "[ * * + *-]"
2 4 ASN 7.928 2.020 4 4 "[*- +.* 1]"
2 5 LEU 2.513 0.206 3 0 "[ . 1]"
2 6 TRP 190.482 4.367 3 10 [*-+*******]
2 7 PRO 7.928 2.020 4 4 "[*- +.* 1]"
2 8 SER 3.249 0.240 1 0 "[ . 1]"
2 9 PRO 15.705 2.062 9 10 [*****-**+*]
2 10 LEU 0.788 0.101 1 0 "[ . 1]"
2 11 MET 2.836 0.240 1 0 "[ . 1]"
2 12 ILE 1.929 0.141 4 0 "[ . 1]"
2 13 LYS 13.258 1.516 5 2 "[ + -1]"
2 14 ARG 2.175 0.168 8 0 "[ . 1]"
2 15 SER 1.394 0.141 4 0 "[ . 1]"
2 16 LYS 0.740 0.136 6 0 "[ . 1]"
2 17 LYS 5.117 1.855 3 2 "[ + .- 1]"
2 18 ASN 0.606 0.125 4 0 "[ . 1]"
2 19 SER 0.605 0.136 6 0 "[ . 1]"
3 1 ARG 4.160 2.153 4 2 "[ -+. 1]"
3 2 ALA 1.860 0.262 4 0 "[ . 1]"
3 3 ALA 1.344 0.279 3 0 "[ . 1]"
3 4 ASN 16.651 2.361 8 9 "[** -***+**]"
3 5 LEU 5.350 1.504 3 1 "[ + . 1]"
3 6 TRP 368.330 4.446 6 10 [-****+****]
3 7 PRO 56.266 4.026 8 10 [***-***+**]
3 8 SER 1.825 0.189 8 0 "[ . 1]"
3 9 PRO 31.561 3.039 8 10 [*******+*-]
3 10 LEU 6.605 0.347 3 0 "[ . 1]"
3 11 MET 2.361 0.189 8 0 "[ . 1]"
3 12 ILE 0.624 0.099 3 0 "[ . 1]"
3 13 LYS 58.251 3.924 2 9 "[*+****** *]"
3 14 ARG 1.593 0.177 5 0 "[ . 1]"
3 15 SER 0.673 0.088 4 0 "[ . 1]"
3 16 LYS 1.059 0.105 1 0 "[ . 1]"
3 17 LYS 0.961 0.177 5 0 "[ . 1]"
3 18 ASN 0.356 0.088 4 0 "[ . 1]"
3 19 SER 0.584 0.105 1 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 2 2 ALA HA 2 5 LEU QB 0.000 . 2.500 2.396 1.976 2.637 0.137 1 0 "[ . 1]" 1
2 2 3 ALA HA 2 6 TRP QB 0.000 . 2.500 3.696 2.818 4.819 2.319 7 5 "[ * * + *-]" 1
3 2 4 ASN HA 2 7 PRO QB 0.000 . 2.500 3.293 2.706 4.520 2.020 4 4 "[*- +.* 1]" 1
4 2 5 LEU HA 2 8 SER QB 0.000 . 2.500 2.654 2.581 2.706 0.206 3 0 "[ . 1]" 1
5 2 6 TRP HA 2 9 PRO QB 0.000 . 2.500 3.998 3.603 4.562 2.062 9 10 [*****-**+*] 1
6 2 7 PRO HA 2 10 LEU QB 0.000 . 2.500 1.968 1.846 2.239 . 0 0 "[ . 1]" 1
7 2 8 SER HA 2 11 MET QB 0.000 . 2.500 2.671 2.594 2.740 0.240 1 0 "[ . 1]" 1
8 2 9 PRO HA 2 12 ILE HB 0.000 . 2.500 2.518 2.466 2.546 0.046 4 0 "[ . 1]" 1
9 2 10 LEU HA 2 13 LYS QB 0.000 . 2.500 2.420 2.290 2.590 0.090 9 0 "[ . 1]" 1
10 2 11 MET HA 2 14 ARG QB 0.000 . 2.500 2.613 2.575 2.668 0.168 8 0 "[ . 1]" 1
11 2 12 ILE HA 2 15 SER QB 0.000 . 2.500 2.579 2.548 2.641 0.141 4 0 "[ . 1]" 1
12 2 13 LYS HA 2 16 LYS QB 0.000 . 2.500 2.455 2.327 2.569 0.069 5 0 "[ . 1]" 1
13 2 14 ARG HA 2 17 LYS QB 0.000 . 2.500 2.604 2.558 2.660 0.160 9 0 "[ . 1]" 1
14 2 15 SER HA 2 18 ASN QB 0.000 . 2.500 2.561 2.499 2.625 0.125 4 0 "[ . 1]" 1
15 2 16 LYS HA 2 19 SER QB 0.000 . 2.500 2.547 2.368 2.636 0.136 6 0 "[ . 1]" 1
16 1 14 GLU QG 2 13 LYS QE 2.000 . 2.000 1.925 1.820 2.022 0.022 4 0 "[ . 1]" 1
17 1 14 GLU QG 2 13 LYS QD 2.000 . 2.000 2.245 2.113 2.786 0.786 9 1 "[ . +1]" 1
18 1 14 GLU QB 2 13 LYS QE 2.000 . 2.000 2.149 2.057 2.266 0.266 3 0 "[ . 1]" 1
19 1 14 GLU QB 2 13 LYS QD 2.000 . 2.000 2.103 2.046 2.189 0.189 5 0 "[ . 1]" 1
20 1 14 GLU QG 2 17 LYS QG 2.000 . 2.000 2.407 2.083 3.855 1.855 3 2 "[ + .- 1]" 1
21 1 15 ALA MB 2 10 LEU MD1 2.000 . 2.000 1.953 1.871 2.061 0.061 1 0 "[ . 1]" 1
22 1 18 LEU QD 2 13 LYS QE 2.000 . 2.000 2.181 2.139 2.263 0.263 7 0 "[ . 1]" 1
23 1 18 LEU QD 2 13 LYS QG 2.000 . 2.000 2.167 1.791 3.429 1.429 9 2 "[ - +1]" 1
24 1 18 LEU QD 2 13 LYS QD 2.000 . 2.000 2.020 1.750 2.128 0.128 1 0 "[ . 1]" 1
25 1 18 LEU QB 2 13 LYS QG 2.000 . 2.000 2.221 1.838 3.516 1.516 5 2 "[ + -1]" 1
26 1 27 ILE MG 2 6 TRP HZ2 2.000 . 2.000 2.256 2.137 2.799 0.799 3 1 "[ + . 1]" 1
27 1 27 ILE MG 2 6 TRP HD1 2.000 . 2.000 5.860 5.489 6.367 4.367 3 10 [**+****-**] 1
28 1 27 ILE MD 2 6 TRP HZ3 2.000 . 2.000 2.092 1.964 2.174 0.174 6 0 "[ . 1]" 1
29 1 32 LEU QD 2 6 TRP HD1 2.000 . 2.000 3.372 2.330 4.475 2.475 4 9 "[*-*+*** **]" 1
30 1 35 VAL MG1 2 9 PRO QB 2.000 . 2.000 2.051 1.992 2.154 0.154 3 0 "[ . 1]" 1
31 1 36 MET ME 2 6 TRP HD1 2.000 . 2.000 3.335 2.128 4.907 2.907 4 5 "[* *+. * -1]" 1
32 1 36 MET ME 2 5 LEU QD 2.000 . 2.000 2.051 2.006 2.153 0.153 6 0 "[ . 1]" 1
33 1 39 LEU QD 2 12 ILE QG 2.000 . 2.000 2.038 2.011 2.065 0.065 9 0 "[ . 1]" 1
34 1 39 LEU QD 2 12 ILE MD 2.000 . 2.000 2.055 2.029 2.067 0.067 8 0 "[ . 1]" 1
35 1 51 MET ME 2 6 TRP HD1 2.000 . 2.000 2.073 1.910 2.138 0.138 1 0 "[ . 1]" 1
36 1 51 MET ME 2 5 LEU QB 2.000 . 2.000 1.948 1.863 2.033 0.033 5 0 "[ . 1]" 1
37 1 52 ILE MD 2 6 TRP HZ2 2.000 . 2.000 2.318 2.124 3.512 1.512 4 1 "[ +. 1]" 1
38 1 54 GLU QG 2 1 ARG QG 2.000 . 2.000 2.370 2.020 3.698 1.698 9 2 "[ . -+1]" 1
39 1 54 GLU QB 2 2 ALA MB 2.000 . 2.000 1.969 1.784 2.085 0.085 2 0 "[ . 1]" 1
40 1 55 VAL QG 2 6 TRP HZ2 2.000 . 2.000 2.036 1.942 2.098 0.098 9 0 "[ . 1]" 1
41 1 55 VAL QG 2 6 TRP HD1 2.000 . 2.000 3.491 2.988 3.946 1.946 8 10 [***-***+**] 1
42 1 55 VAL QG 2 2 ALA MB 2.000 . 2.000 1.857 1.801 1.926 . 0 0 "[ . 1]" 1
43 1 63 ILE MD 2 6 TRP HZ3 2.000 . 2.000 4.433 3.277 5.816 3.816 4 10 [***+*****-] 1
44 1 63 ILE MG 2 6 TRP HZ3 2.000 . 2.000 2.374 2.050 3.408 1.408 4 2 "[- +. 1]" 1
45 1 71 MET ME 2 6 TRP HD1 2.000 . 2.000 3.418 2.230 4.511 2.511 6 6 "[ * *+ **-]" 1
46 1 71 MET ME 2 6 TRP QB 2.000 . 2.000 2.015 1.785 2.144 0.144 1 0 "[ . 1]" 1
47 1 72 MET ME 2 6 TRP HD1 2.000 . 2.000 5.159 4.879 5.426 3.426 8 10 [**-****+**] 1
48 1 72 MET ME 2 6 TRP QB 2.000 . 2.000 2.038 1.880 2.148 0.148 10 0 "[ . 1]" 1
49 1 72 MET ME 2 10 LEU QD 2.000 . 2.000 2.050 1.977 2.101 0.101 1 0 "[ . 1]" 1
50 3 2 ALA HA 3 5 LEU QB 0.000 . 2.500 2.686 2.558 2.762 0.262 4 0 "[ . 1]" 1
51 3 3 ALA HA 3 6 TRP QB 0.000 . 2.500 2.634 2.574 2.779 0.279 3 0 "[ . 1]" 1
52 3 4 ASN HA 3 7 PRO QB 0.000 . 2.500 4.165 2.902 4.861 2.361 8 9 "[** -***+**]" 1
53 3 5 LEU HA 3 8 SER QB 0.000 . 2.500 2.428 2.229 2.558 0.058 3 0 "[ . 1]" 1
54 3 6 TRP HA 3 9 PRO QB 0.000 . 2.500 5.163 4.718 5.539 3.039 8 10 [-******+**] 1
55 3 7 PRO HA 3 10 LEU QB 0.000 . 2.500 2.611 2.527 2.707 0.207 3 0 "[ . 1]" 1
56 3 8 SER HA 3 11 MET QB 0.000 . 2.500 2.673 2.651 2.689 0.189 8 0 "[ . 1]" 1
57 3 9 PRO HA 3 12 ILE HB 0.000 . 2.500 2.498 2.322 2.599 0.099 3 0 "[ . 1]" 1
58 3 10 LEU HA 3 13 LYS QB 0.000 . 2.500 2.593 2.452 2.647 0.147 4 0 "[ . 1]" 1
59 3 11 MET HA 3 14 ARG QB 0.000 . 2.500 2.556 2.462 2.644 0.144 5 0 "[ . 1]" 1
60 3 12 ILE HA 3 15 SER QB 0.000 . 2.500 2.529 2.474 2.575 0.075 3 0 "[ . 1]" 1
61 3 13 LYS HA 3 16 LYS QB 0.000 . 2.500 2.542 2.442 2.577 0.077 8 0 "[ . 1]" 1
62 3 14 ARG HA 3 17 LYS QB 0.000 . 2.500 2.596 2.546 2.677 0.177 5 0 "[ . 1]" 1
63 3 15 SER HA 3 18 ASN QB 0.000 . 2.500 2.504 2.348 2.588 0.088 4 0 "[ . 1]" 1
64 3 16 LYS HA 3 19 SER QB 0.000 . 2.500 2.557 2.488 2.605 0.105 1 0 "[ . 1]" 1
65 1 84 GLU QG 3 13 LYS QD 2.000 . 2.000 3.172 2.088 4.984 2.984 2 5 "[-+ .* * *]" 1
66 1 84 GLU QG 3 13 LYS QE 2.000 . 2.000 4.450 2.092 5.924 3.924 2 9 "[*+****-* *]" 1
67 1 84 GLU QG 3 13 LYS QB 2.000 . 2.000 3.939 2.272 4.853 2.853 10 9 "[*-****** +]" 1
68 1 85 ILE MG 3 10 LEU QD 2.000 . 2.000 2.090 2.032 2.230 0.230 8 0 "[ . 1]" 1
69 1 85 ILE MD 3 10 LEU QD 2.000 . 2.000 2.068 2.032 2.108 0.108 8 0 "[ . 1]" 1
70 1 87 GLU QG 3 13 LYS QD 2.000 . 2.000 2.055 1.889 2.256 0.256 7 0 "[ . 1]" 1
71 1 87 GLU QG 3 13 LYS QE 2.000 . 2.000 2.011 1.829 2.149 0.149 9 0 "[ . 1]" 1
72 1 88 ALA MB 3 10 LEU QD 2.000 . 2.000 2.204 2.096 2.347 0.347 3 0 "[ . 1]" 1
73 1 100 ILE MD 3 6 TRP HH2 2.000 . 2.000 2.377 2.123 3.451 1.451 3 1 "[ + . 1]" 1
74 1 100 ILE MD 3 6 TRP HZ3 2.000 . 2.000 3.649 2.089 5.131 3.131 3 8 "[**+**** -1]" 1
75 1 100 ILE MG 3 6 TRP HH2 2.000 . 2.000 2.114 2.053 2.239 0.239 3 0 "[ . 1]" 1
76 1 100 ILE MG 3 6 TRP HZ3 2.000 . 2.000 3.576 2.276 4.274 2.274 4 8 "[-**+*** *1]" 1
77 1 105 LEU QD 3 6 TRP HH2 2.000 . 2.000 2.118 1.957 2.323 0.323 6 0 "[ . 1]" 1
78 1 105 LEU QD 3 6 TRP HZ3 2.000 . 2.000 1.885 1.600 2.187 0.187 6 0 "[ . 1]" 1
79 1 105 LEU QD 3 6 TRP HZ2 2.000 . 2.000 3.304 2.233 3.939 1.939 9 9 "[*- *****+*]" 1
80 1 105 LEU QD 3 6 TRP HD1 2.000 . 2.000 5.384 4.660 6.008 4.008 9 10 [**-*****+*] 1
81 1 105 LEU QD 3 6 TRP HE3 2.000 . 2.000 2.783 2.174 3.091 1.091 5 7 "[****+* - 1]" 1
82 1 108 VAL QG 3 6 TRP HE3 2.000 . 2.000 5.251 4.513 5.843 3.843 3 10 [**+*****-*] 1
83 1 108 VAL QG 3 9 PRO QG 2.000 . 2.000 2.463 2.110 3.892 1.892 8 2 "[ . + -]" 1
84 1 109 MET ME 3 6 TRP HE3 2.000 . 2.000 2.139 1.995 2.295 0.295 3 0 "[ . 1]" 1
85 1 112 LEU QD 3 7 PRO QB 2.000 . 2.000 5.850 5.600 6.026 4.026 8 10 [***-***+**] 1
86 1 112 LEU QD 3 5 LEU QD 2.000 . 2.000 2.009 1.919 2.058 0.058 3 0 "[ . 1]" 1
87 1 112 LEU QD 3 5 LEU QB 2.000 . 2.000 2.281 2.078 3.504 1.504 3 1 "[ + . 1]" 1
88 1 112 LEU QD 3 5 LEU HG 2.000 . 2.000 2.031 1.903 2.096 0.096 8 0 "[ . 1]" 1
89 1 123 GLU QB 3 1 ARG HE 2.000 . 2.000 2.397 1.925 4.153 2.153 4 2 "[ -+. 1]" 1
90 1 124 MET ME 3 6 TRP HD1 2.000 . 2.000 5.553 3.496 6.446 4.446 6 10 [*****+***-] 1
91 1 124 MET ME 3 6 TRP HE3 2.000 . 2.000 1.969 1.758 2.319 0.319 10 0 "[ . 1]" 1
92 1 125 ILE HA 3 6 TRP HZ2 2.000 . 2.000 3.346 1.853 4.038 2.038 3 8 "[**+*-** *1]" 1
93 1 125 ILE HA 3 6 TRP HH2 2.000 . 2.000 2.815 2.158 3.803 1.803 8 4 "[- . +**]" 1
94 1 125 ILE MD 3 6 TRP HH2 2.000 . 2.000 2.181 2.137 2.243 0.243 7 0 "[ . 1]" 1
95 1 125 ILE MD 3 6 TRP HZ2 2.000 . 2.000 3.844 3.096 4.202 2.202 5 10 [****+****-] 1
96 1 125 ILE QG 3 6 TRP HZ2 2.000 . 2.000 3.811 2.093 4.418 2.418 4 8 "[***+*** -1]" 1
97 1 125 ILE QG 3 6 TRP HH2 2.000 . 2.000 2.140 2.079 2.260 0.260 8 0 "[ . 1]" 1
98 1 125 ILE MG 3 6 TRP HZ2 2.000 . 2.000 2.976 2.230 3.444 1.444 6 7 "[-****+* 1]" 1
99 1 125 ILE MG 3 6 TRP HH2 2.000 . 2.000 2.395 2.089 3.432 1.432 10 2 "[ . - +]" 1
100 1 128 ALA MB 3 6 TRP HZ2 2.000 . 2.000 2.459 2.152 3.034 1.034 4 2 "[ -+. 1]" 1
101 1 128 ALA MB 3 6 TRP HH2 2.000 . 2.000 3.411 3.074 3.956 1.956 8 10 [*****-*+**] 1
102 1 136 VAL QG 3 6 TRP HZ2 2.000 . 2.000 1.722 1.595 1.925 . 0 0 "[ . 1]" 1
103 1 136 VAL QG 3 6 TRP HH2 2.000 . 2.000 2.130 1.855 2.252 0.252 4 0 "[ . 1]" 1
104 1 136 VAL QG 3 6 TRP HZ3 2.000 . 2.000 3.987 3.456 4.210 2.210 5 10 [****+**-**] 1
105 1 144 MET ME 3 6 TRP HD1 2.000 . 2.000 2.096 2.017 2.132 0.132 6 0 "[ . 1]" 1
106 1 144 MET ME 3 6 TRP HZ2 2.000 . 2.000 4.405 3.934 5.197 3.197 10 10 [******-**+] 1
107 1 145 MET ME 3 6 TRP HE3 2.000 . 2.000 5.076 3.728 5.557 3.557 2 10 [*+*****-**] 1
108 1 145 MET ME 3 6 TRP HD1 2.000 . 2.000 2.276 1.748 4.009 2.009 8 2 "[ . + -]" 1
109 1 145 MET ME 3 6 TRP QB 2.000 . 2.000 2.152 2.038 2.255 0.255 2 0 "[ . 1]" 1
110 1 145 MET ME 3 10 LEU QD 2.000 . 2.000 2.089 2.011 2.158 0.158 8 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 62
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 373.849
_Distance_constraint_stats_list.Viol_max 1.000
_Distance_constraint_stats_list.Viol_rms 0.1598
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0603
_Distance_constraint_stats_list.Viol_average_violations_only 0.2561
_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 82 GLU 0.083 0.083 8 0 "[ . 1]"
1 83 GLU 3.282 0.310 7 0 "[ . 1]"
1 84 GLU 1.955 0.257 1 0 "[ . 1]"
1 85 ILE 0.000 0.000 . 0 "[ . 1]"
1 86 ARG 0.083 0.083 8 0 "[ . 1]"
1 87 GLU 3.282 0.310 7 0 "[ . 1]"
1 88 ALA 1.955 0.257 1 0 "[ . 1]"
1 89 PHE 0.000 0.000 . 0 "[ . 1]"
1 90 ARG 0.000 0.000 . 0 "[ . 1]"
2 2 ALA 0.000 0.000 . 0 "[ . 1]"
2 3 ALA 9.546 1.000 10 10 [***-*****+]
2 4 ASN 2.065 0.273 1 0 "[ . 1]"
2 5 LEU 3.704 0.839 4 1 "[ +. 1]"
2 6 TRP 0.041 0.041 1 0 "[ . 1]"
2 7 PRO 9.546 1.000 10 10 [***-*****+]
2 8 SER 2.065 0.273 1 0 "[ . 1]"
2 9 PRO 3.704 0.839 4 1 "[ +. 1]"
2 10 LEU 0.041 0.041 1 0 "[ . 1]"
2 11 MET 0.000 0.000 . 0 "[ . 1]"
2 12 ILE 0.000 0.000 . 0 "[ . 1]"
2 13 LYS 0.000 0.000 . 0 "[ . 1]"
2 14 ARG 0.015 0.015 8 0 "[ . 1]"
2 15 SER 0.104 0.045 6 0 "[ . 1]"
2 16 LYS 0.000 0.000 . 0 "[ . 1]"
2 17 LYS 0.000 0.000 . 0 "[ . 1]"
2 18 ASN 0.015 0.015 8 0 "[ . 1]"
2 19 SER 0.104 0.045 6 0 "[ . 1]"
3 2 ALA 0.517 0.131 8 0 "[ . 1]"
3 3 ALA 4.703 0.643 8 1 "[ . + 1]"
3 4 ASN 1.761 0.213 7 0 "[ . 1]"
3 5 LEU 3.976 0.769 8 1 "[ . + 1]"
3 6 TRP 6.065 0.358 8 0 "[ . 1]"
3 7 PRO 4.703 0.643 8 1 "[ . + 1]"
3 8 SER 1.761 0.213 7 0 "[ . 1]"
3 9 PRO 3.977 0.769 8 1 "[ . + 1]"
3 10 LEU 5.594 0.358 8 0 "[ . 1]"
3 11 MET 0.000 0.000 . 0 "[ . 1]"
3 12 ILE 0.000 0.000 . 0 "[ . 1]"
3 13 LYS 0.001 0.001 9 0 "[ . 1]"
3 14 ARG 0.065 0.032 8 0 "[ . 1]"
3 15 SER 0.020 0.020 8 0 "[ . 1]"
3 16 LYS 0.000 0.000 . 0 "[ . 1]"
3 17 LYS 0.000 0.000 . 0 "[ . 1]"
3 18 ASN 0.019 0.019 4 0 "[ . 1]"
3 19 SER 0.020 0.020 8 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 2 2 ALA O 2 6 TRP N 0.000 . 3.300 2.757 2.616 2.917 . 0 0 "[ . 1]" 2
2 2 2 ALA O 2 6 TRP H 0.000 . 2.300 1.818 1.644 1.955 . 0 0 "[ . 1]" 2
3 2 3 ALA O 2 7 PRO N 0.000 . 3.300 4.255 4.204 4.300 1.000 10 10 [***-*****+] 2
4 2 4 ASN O 2 8 SER N 0.000 . 3.300 3.253 3.038 3.458 0.158 6 0 "[ . 1]" 2
5 2 4 ASN O 2 8 SER H 0.000 . 2.300 2.460 2.364 2.573 0.273 1 0 "[ . 1]" 2
6 2 5 LEU O 2 9 PRO N 0.000 . 3.300 3.670 3.542 4.139 0.839 4 1 "[ +. 1]" 2
7 2 6 TRP O 2 10 LEU N 0.000 . 3.300 3.070 2.921 3.196 . 0 0 "[ . 1]" 2
8 2 6 TRP O 2 10 LEU H 0.000 . 2.300 2.174 2.021 2.341 0.041 1 0 "[ . 1]" 2
9 2 7 PRO O 2 11 MET N 0.000 . 3.300 2.774 2.699 2.871 . 0 0 "[ . 1]" 2
10 2 7 PRO O 2 11 MET H 0.000 . 2.300 1.952 1.876 2.056 . 0 0 "[ . 1]" 2
11 2 8 SER O 2 12 ILE N 0.000 . 3.300 3.094 2.959 3.184 . 0 0 "[ . 1]" 2
12 2 8 SER O 2 12 ILE H 0.000 . 2.300 2.178 2.017 2.296 . 0 0 "[ . 1]" 2
13 2 9 PRO O 2 13 LYS N 0.000 . 3.300 2.726 2.664 2.852 . 0 0 "[ . 1]" 2
14 2 9 PRO O 2 13 LYS H 0.000 . 2.300 1.855 1.758 1.972 . 0 0 "[ . 1]" 2
15 2 10 LEU O 2 14 ARG N 0.000 . 3.300 2.964 2.729 3.133 . 0 0 "[ . 1]" 2
16 2 10 LEU O 2 14 ARG H 0.000 . 2.300 2.110 1.816 2.282 . 0 0 "[ . 1]" 2
17 2 11 MET O 2 15 SER N 0.000 . 3.300 3.083 2.916 3.153 . 0 0 "[ . 1]" 2
18 2 11 MET O 2 15 SER H 0.000 . 2.300 2.175 1.962 2.258 . 0 0 "[ . 1]" 2
19 2 12 ILE O 2 16 LYS N 0.000 . 3.300 2.771 2.706 2.945 . 0 0 "[ . 1]" 2
20 2 12 ILE O 2 16 LYS H 0.000 . 2.300 1.848 1.748 2.035 . 0 0 "[ . 1]" 2
21 2 13 LYS O 2 17 LYS N 0.000 . 3.300 2.746 2.656 2.874 . 0 0 "[ . 1]" 2
22 2 13 LYS O 2 17 LYS H 0.000 . 2.300 1.865 1.731 2.025 . 0 0 "[ . 1]" 2
23 2 14 ARG O 2 18 ASN N 0.000 . 3.300 2.942 2.859 3.046 . 0 0 "[ . 1]" 2
24 2 14 ARG O 2 18 ASN H 0.000 . 2.300 2.169 2.037 2.315 0.015 8 0 "[ . 1]" 2
25 2 15 SER O 2 19 SER N 0.000 . 3.300 2.851 2.698 2.960 . 0 0 "[ . 1]" 2
26 2 15 SER O 2 19 SER H 0.000 . 2.300 2.135 1.751 2.345 0.045 6 0 "[ . 1]" 2
27 3 2 ALA O 3 6 TRP N 0.000 . 3.300 3.064 2.911 3.209 . 0 0 "[ . 1]" 2
28 3 2 ALA O 3 6 TRP H 0.000 . 2.300 2.334 2.139 2.431 0.131 8 0 "[ . 1]" 2
29 3 3 ALA O 3 7 PRO N 0.000 . 3.300 3.770 3.583 3.943 0.643 8 1 "[ . + 1]" 2
30 3 4 ASN O 3 8 SER N 0.000 . 3.300 3.276 2.959 3.346 0.046 1 0 "[ . 1]" 2
31 3 4 ASN O 3 8 SER H 0.000 . 2.300 2.457 2.253 2.513 0.213 7 0 "[ . 1]" 2
32 3 5 LEU O 3 9 PRO N 0.000 . 3.300 3.698 3.566 4.069 0.769 8 1 "[ . + 1]" 2
33 3 6 TRP O 3 10 LEU N 0.000 . 3.300 3.568 3.488 3.641 0.341 8 0 "[ . 1]" 2
34 3 6 TRP O 3 10 LEU H 0.000 . 2.300 2.587 2.505 2.658 0.358 8 0 "[ . 1]" 2
35 3 7 PRO O 3 11 MET N 0.000 . 3.300 2.521 2.494 2.562 . 0 0 "[ . 1]" 2
36 3 7 PRO O 3 11 MET H 0.000 . 2.300 1.631 1.586 1.670 . 0 0 "[ . 1]" 2
37 3 8 SER O 3 12 ILE N 0.000 . 3.300 2.766 2.643 2.873 . 0 0 "[ . 1]" 2
38 3 8 SER O 3 12 ILE H 0.000 . 2.300 1.816 1.670 1.941 . 0 0 "[ . 1]" 2
39 3 9 PRO O 3 13 LYS N 0.000 . 3.300 3.003 2.837 3.141 . 0 0 "[ . 1]" 2
40 3 9 PRO O 3 13 LYS H 0.000 . 2.300 2.140 1.937 2.301 0.001 9 0 "[ . 1]" 2
41 3 10 LEU O 3 14 ARG N 0.000 . 3.300 3.087 2.936 3.257 . 0 0 "[ . 1]" 2
42 3 10 LEU O 3 14 ARG H 0.000 . 2.300 2.150 1.982 2.332 0.032 8 0 "[ . 1]" 2
43 3 11 MET O 3 15 SER N 0.000 . 3.300 2.756 2.721 2.806 . 0 0 "[ . 1]" 2
44 3 11 MET O 3 15 SER H 0.000 . 2.300 1.818 1.778 1.867 . 0 0 "[ . 1]" 2
45 3 12 ILE O 3 16 LYS N 0.000 . 3.300 2.723 2.668 2.787 . 0 0 "[ . 1]" 2
46 3 12 ILE O 3 16 LYS H 0.000 . 2.300 1.819 1.756 1.882 . 0 0 "[ . 1]" 2
47 3 13 LYS O 3 17 LYS N 0.000 . 3.300 2.742 2.670 2.837 . 0 0 "[ . 1]" 2
48 3 13 LYS O 3 17 LYS H 0.000 . 2.300 1.826 1.757 1.939 . 0 0 "[ . 1]" 2
49 3 14 ARG O 3 18 ASN N 0.000 . 3.300 2.895 2.810 3.046 . 0 0 "[ . 1]" 2
50 3 14 ARG O 3 18 ASN H 0.000 . 2.300 2.097 1.887 2.319 0.019 4 0 "[ . 1]" 2
51 3 15 SER O 3 19 SER N 0.000 . 3.300 2.860 2.772 2.957 . 0 0 "[ . 1]" 2
52 3 15 SER O 3 19 SER H 0.000 . 2.300 2.155 1.934 2.320 0.020 8 0 "[ . 1]" 2
53 1 82 GLU O 1 86 ARG N 0.000 . 3.300 2.534 2.411 2.916 . 0 0 "[ . 1]" 2
54 1 82 GLU O 1 86 ARG H 0.000 . 2.300 1.951 1.766 2.383 0.083 8 0 "[ . 1]" 2
55 1 83 GLU O 1 87 GLU N 0.000 . 3.300 3.415 3.319 3.544 0.244 7 0 "[ . 1]" 2
56 1 83 GLU O 1 87 GLU H 0.000 . 2.300 2.513 2.423 2.610 0.310 7 0 "[ . 1]" 2
57 1 84 GLU O 1 88 ALA N 0.000 . 3.300 3.327 3.130 3.433 0.133 1 0 "[ . 1]" 2
58 1 84 GLU O 1 88 ALA H 0.000 . 2.300 2.445 2.300 2.557 0.257 1 0 "[ . 1]" 2
59 1 85 ILE O 1 89 PHE N 0.000 . 3.300 2.555 2.496 2.654 . 0 0 "[ . 1]" 2
60 1 85 ILE O 1 89 PHE H 0.000 . 2.300 1.702 1.556 1.855 . 0 0 "[ . 1]" 2
61 1 86 ARG O 1 90 ARG N 0.000 . 3.300 2.885 2.784 2.952 . 0 0 "[ . 1]" 2
62 1 86 ARG O 1 90 ARG H 0.000 . 2.300 1.965 1.868 2.093 . 0 0 "[ . 1]" 2
stop_
save_
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