NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
512053 |
2yhh   |
17625 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yhh
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 115
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 1.519
_Distance_constraint_stats_list.Viol_max 0.142
_Distance_constraint_stats_list.Viol_rms 0.0155
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0506
_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 18 THR 0.000 0.000 . 0 "[ ]"
1 39 SER 0.019 0.019 1 0 "[ ]"
1 41 HIS 0.112 0.056 1 0 "[ ]"
1 42 ILE 0.000 0.000 . 0 "[ ]"
1 43 GLY 0.000 0.000 . 0 "[ ]"
1 44 ASN 0.000 0.000 . 0 "[ ]"
1 45 ILE 0.000 0.000 1 0 "[ ]"
1 46 ASP 0.000 0.000 . 0 "[ ]"
1 47 GLY 0.066 0.033 1 0 "[ ]"
1 48 GLU 0.000 0.000 . 0 "[ ]"
1 49 LEU 0.000 0.000 . 0 "[ ]"
1 50 GLN 0.000 0.000 . 0 "[ ]"
1 52 GLY 0.112 0.056 1 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 54 GLN 0.000 0.000 . 0 "[ ]"
1 55 ASN 0.000 0.000 . 0 "[ ]"
1 56 PHE 0.000 0.000 . 0 "[ ]"
1 57 GLN 0.152 0.087 2 0 "[ ]"
1 58 GLU 0.183 0.087 2 0 "[ ]"
1 59 THR 0.227 0.096 2 0 "[ ]"
1 60 CYS 0.000 0.000 . 0 "[ ]"
1 80 CYS 0.000 0.000 . 0 "[ ]"
1 81 GLN 0.320 0.142 1 0 "[ ]"
1 82 THR 0.208 0.142 1 0 "[ ]"
1 83 MET 0.059 0.030 1 0 "[ ]"
1 84 ASP 0.059 0.030 1 0 "[ ]"
1 85 GLY 0.000 0.000 . 0 "[ ]"
1 86 GLU 0.000 0.000 . 0 "[ ]"
1 87 TRP 0.000 0.000 . 0 "[ ]"
1 88 LYS 0.000 0.000 . 0 "[ ]"
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 18 THR MG 1 57 GLN QG 3.000 . 3.500 2.648 2.573 2.722 . 0 0 "[ ]" 1
2 1 18 THR MG 1 57 GLN H 3.000 . 4.000 3.614 3.614 3.614 . 0 0 "[ ]" 1
3 1 18 THR MG 1 57 GLN QE 5.000 . 7.000 3.237 2.459 4.015 . 0 0 "[ ]" 1
4 1 39 SER QB 1 55 ASN HA 3.000 . 3.500 3.457 3.457 3.457 . 0 0 "[ ]" 1
5 1 39 SER QB 1 55 ASN H 4.000 . 5.000 2.835 2.835 2.835 . 0 0 "[ ]" 1
6 1 39 SER HA 1 55 ASN HA 4.000 . 5.000 4.759 4.759 4.759 . 0 0 "[ ]" 1
7 1 39 SER HA 1 56 PHE QE 4.000 . 5.000 2.612 2.305 2.919 . 0 0 "[ ]" 1
8 1 39 SER HA 1 56 PHE QD 3.000 . 3.500 2.831 2.317 3.345 . 0 0 "[ ]" 1
9 1 39 SER QB 1 57 GLN QE 3.000 . 3.500 2.587 2.063 3.111 . 0 0 "[ ]" 1
10 1 39 SER HA 1 57 GLN QE 4.000 . 5.000 4.335 3.651 5.019 0.019 1 0 "[ ]" 1
11 1 41 HIS HD2 1 52 GLY QA 3.000 . 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
12 1 42 ILE HB 1 56 PHE QD 4.000 . 5.000 3.117 2.803 3.431 . 0 0 "[ ]" 1
13 1 42 ILE HB 1 56 PHE QB 4.000 . 5.000 4.023 3.833 4.212 . 0 0 "[ ]" 1
14 1 42 ILE MG 1 56 PHE QB 2.500 . 3.200 2.537 2.477 2.597 . 0 0 "[ ]" 1
15 1 43 GLY QA 1 53 ASP QB . . 3.500 1.982 1.980 1.985 . 0 0 "[ ]" 1
16 1 43 GLY H 1 53 ASP QB 4.000 . 5.000 1.921 1.918 1.924 . 0 0 "[ ]" 1
17 1 43 GLY QA 1 54 GLN H 3.000 . 3.500 2.332 2.332 2.332 . 0 0 "[ ]" 1
18 1 43 GLY QA 1 56 PHE QB 3.000 . 3.500 2.463 2.178 2.748 . 0 0 "[ ]" 1
19 1 43 GLY QA 1 56 PHE H . . 3.800 3.557 3.557 3.557 . 0 0 "[ ]" 1
20 1 43 GLY QA 1 56 PHE HA 4.000 . 5.000 3.337 3.337 3.337 . 0 0 "[ ]" 1
21 1 44 ASN HA 1 49 LEU HA 3.000 . 3.500 3.454 3.454 3.454 . 0 0 "[ ]" 1
22 1 44 ASN H 1 56 PHE HA 3.000 . 3.500 3.215 3.215 3.215 . 0 0 "[ ]" 1
23 1 44 ASN QD 1 80 CYS QB 2.500 . 2.700 1.861 1.861 1.862 . 0 0 "[ ]" 1
24 1 45 ILE HA 1 45 ILE MD 2.500 . 3.200 2.214 2.199 2.228 . 0 0 "[ ]" 1
25 1 45 ILE HB 1 45 ILE MD 2.500 . 3.200 2.170 2.164 2.175 . 0 0 "[ ]" 1
26 1 45 ILE H 1 45 ILE MD 4.000 . 5.000 4.434 4.425 4.443 . 0 0 "[ ]" 1
27 1 45 ILE H 1 45 ILE QG 4.000 . 5.000 4.198 4.189 4.207 . 0 0 "[ ]" 1
28 1 45 ILE HA 1 45 ILE QG 3.000 . 3.300 2.614 2.581 2.647 . 0 0 "[ ]" 1
29 1 45 ILE HA 1 45 ILE MG 2.500 . 3.200 3.189 3.177 3.200 0.000 1 0 "[ ]" 1
30 1 45 ILE H 1 45 ILE MG 2.500 . 3.200 2.164 2.153 2.174 . 0 0 "[ ]" 1
31 1 45 ILE H 1 45 ILE HB 3.000 . 3.500 3.191 3.190 3.192 . 0 0 "[ ]" 1
32 1 45 ILE MG 1 46 ASP QB 4.000 . 5.000 3.499 3.488 3.510 . 0 0 "[ ]" 1
33 1 45 ILE MD 1 50 GLN QB 5.000 . 7.000 4.979 4.929 5.028 . 0 0 "[ ]" 1
34 1 45 ILE QG 1 50 GLN QG 4.000 . 5.000 4.327 4.289 4.365 . 0 0 "[ ]" 1
35 1 45 ILE QG 1 50 GLN QB 4.000 . 5.000 4.534 4.507 4.562 . 0 0 "[ ]" 1
36 1 45 ILE MD 1 50 GLN QG 4.000 . 5.500 4.018 3.980 4.056 . 0 0 "[ ]" 1
37 1 45 ILE MD 1 50 GLN QE 3.000 . 3.500 2.818 2.735 2.901 . 0 0 "[ ]" 1
38 1 46 ASP H 1 46 ASP QB 3.000 . 3.500 3.272 3.259 3.286 . 0 0 "[ ]" 1
39 1 46 ASP HA 1 47 GLY H 3.000 . 3.200 3.048 3.048 3.048 . 0 0 "[ ]" 1
40 1 46 ASP HA 1 47 GLY QA 4.000 . 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 1
41 1 46 ASP QB 1 83 MET QG 4.000 . 5.000 3.401 3.388 3.413 . 0 0 "[ ]" 1
42 1 46 ASP HA 1 83 MET QG 2.500 . 3.200 2.108 2.093 2.124 . 0 0 "[ ]" 1
43 1 46 ASP HA 1 83 MET H 3.000 . 3.500 3.362 3.362 3.362 . 0 0 "[ ]" 1
44 1 46 ASP HA 1 83 MET ME 4.000 . 5.000 3.406 2.570 4.242 . 0 0 "[ ]" 1
45 1 47 GLY QA 1 48 GLU H 3.000 . 3.500 2.943 2.943 2.943 . 0 0 "[ ]" 1
46 1 47 GLY QA 1 80 CYS QB 3.000 . 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 1
47 1 47 GLY QA 1 82 THR HA 4.000 . 5.000 2.561 2.561 2.561 . 0 0 "[ ]" 1
48 1 47 GLY QA 1 82 THR MG 2.500 . 3.200 2.367 2.208 2.525 . 0 0 "[ ]" 1
49 1 47 GLY H 1 82 THR HA 3.000 . 3.700 3.733 3.733 3.733 0.033 1 0 "[ ]" 1
50 1 48 GLU H 1 48 GLU QB 3.000 . 3.500 2.512 2.512 2.512 . 0 0 "[ ]" 1
51 1 48 GLU QB 1 49 LEU H 4.000 . 5.000 2.508 2.508 2.508 . 0 0 "[ ]" 1
52 1 49 LEU QD 1 56 PHE HA 4.000 . 5.000 4.287 4.287 4.287 . 0 0 "[ ]" 1
53 1 49 LEU QD 1 56 PHE QD 3.000 . 3.800 2.716 2.516 2.916 . 0 0 "[ ]" 1
54 1 49 LEU QD 1 56 PHE QB 3.000 . 3.500 2.586 2.577 2.594 . 0 0 "[ ]" 1
55 1 53 ASP H 1 53 ASP QB . . 2.900 2.570 2.561 2.579 . 0 0 "[ ]" 1
56 1 53 ASP HA 1 54 GLN H 2.500 . 2.900 2.520 2.520 2.520 . 0 0 "[ ]" 1
57 1 53 ASP QB 1 54 GLN H . . 2.900 2.317 2.312 2.323 . 0 0 "[ ]" 1
58 1 55 ASN QB 1 55 ASN QD . . 2.700 2.280 2.275 2.286 . 0 0 "[ ]" 1
59 1 55 ASN HA 1 56 PHE H . . 3.500 2.416 2.416 2.416 . 0 0 "[ ]" 1
60 1 55 ASN QB 1 58 GLU QB 4.000 . 5.000 3.526 3.525 3.528 . 0 0 "[ ]" 1
61 1 55 ASN QB 1 58 GLU QG 3.500 . 4.000 3.806 3.743 3.870 . 0 0 "[ ]" 1
62 1 55 ASN QB 1 57 GLN QE 4.000 . 6.000 4.356 4.054 4.659 . 0 0 "[ ]" 1
63 1 56 PHE H 1 56 PHE QB 3.000 . 3.500 3.008 2.833 3.183 . 0 0 "[ ]" 1
64 1 56 PHE HA 1 57 GLN H 4.000 . 5.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
65 1 57 GLN H 1 57 GLN QB 3.000 . 3.500 2.412 2.379 2.444 . 0 0 "[ ]" 1
66 1 57 GLN HA 1 57 GLN QG 3.500 2.300 4.000 3.462 3.435 3.489 . 0 0 "[ ]" 1
67 1 57 GLN HA 1 58 GLU H 4.000 . 5.000 3.484 3.484 3.484 . 0 0 "[ ]" 1
68 1 57 GLN HA 1 60 CYS QB 3.000 . 3.300 2.506 2.506 2.506 . 0 0 "[ ]" 1
69 1 57 GLN HA 1 60 CYS H 3.000 . 3.500 3.246 3.246 3.246 . 0 0 "[ ]" 1
70 1 57 GLN QE 1 58 GLU QG 3.000 . 3.500 2.670 1.754 3.587 0.087 2 0 "[ ]" 1
71 1 58 GLU H 1 58 GLU QB . . 2.900 2.434 2.406 2.462 . 0 0 "[ ]" 1
72 1 58 GLU HA 1 58 GLU QG 3.000 . 3.300 2.348 2.336 2.360 . 0 0 "[ ]" 1
73 1 58 GLU H 1 58 GLU QG 3.000 . 4.000 2.150 2.124 2.177 . 0 0 "[ ]" 1
74 1 58 GLU QB 1 59 THR MG 3.000 . 3.800 2.638 2.585 2.692 . 0 0 "[ ]" 1
75 1 58 GLU QB 1 59 THR H . . 3.500 2.767 2.757 2.776 . 0 0 "[ ]" 1
76 1 58 GLU HA 1 59 THR MG 4.000 . 5.500 4.393 4.358 4.428 . 0 0 "[ ]" 1
77 1 58 GLU HA 1 59 THR H . . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 1
78 1 59 THR H 1 59 THR HB 4.000 . 5.000 3.783 3.779 3.786 . 0 0 "[ ]" 1
79 1 59 THR HA 1 59 THR MG 2.500 . 3.200 2.385 2.370 2.400 . 0 0 "[ ]" 1
80 1 59 THR HA 1 60 CYS H 3.000 . 3.500 3.046 3.046 3.046 . 0 0 "[ ]" 1
81 1 59 THR HB 1 81 GLN QB 2.500 . 2.700 2.789 2.782 2.796 0.096 2 0 "[ ]" 1
82 1 59 THR HB 1 81 GLN H 3.000 2.300 3.800 3.359 3.351 3.368 . 0 0 "[ ]" 1
83 1 80 CYS HA 1 81 GLN QB 4.000 . 5.000 4.170 4.160 4.181 . 0 0 "[ ]" 1
84 1 80 CYS HA 1 81 GLN H 2.500 . 2.900 2.205 2.205 2.205 . 0 0 "[ ]" 1
85 1 81 GLN H 1 81 GLN QB 2.500 . 2.900 2.286 2.275 2.297 . 0 0 "[ ]" 1
86 1 81 GLN HA 1 81 GLN QG 3.000 . 3.300 2.354 2.352 2.357 . 0 0 "[ ]" 1
87 1 81 GLN H 1 81 GLN QG 4.000 . 5.000 3.986 3.984 3.987 . 0 0 "[ ]" 1
88 1 81 GLN HA 1 82 THR MG 3.000 . 3.500 3.559 3.475 3.642 0.142 1 0 "[ ]" 1
89 1 81 GLN QG 1 82 THR H 3.000 . 3.500 2.167 2.156 2.177 . 0 0 "[ ]" 1
90 1 81 GLN QG 1 85 GLY QA 3.000 . 3.300 2.336 2.331 2.341 . 0 0 "[ ]" 1
91 1 81 GLN HA 1 87 TRP HA 2.500 . 2.700 2.259 2.259 2.259 . 0 0 "[ ]" 1
92 1 82 THR HA 1 82 THR MG 2.500 . 3.200 2.413 2.370 2.456 . 0 0 "[ ]" 1
93 1 82 THR HB 1 83 MET QB 4.000 . 5.000 4.378 4.263 4.492 . 0 0 "[ ]" 1
94 1 82 THR HB 1 83 MET H 2.500 . 2.900 2.455 2.391 2.518 . 0 0 "[ ]" 1
95 1 82 THR HA 1 83 MET H 3.000 . 3.500 2.526 2.526 2.526 . 0 0 "[ ]" 1
96 1 82 THR HB 1 84 ASP QB 4.000 . 5.000 4.022 3.857 4.188 . 0 0 "[ ]" 1
97 1 82 THR HB 1 84 ASP H 3.000 . 3.500 3.087 2.893 3.282 . 0 0 "[ ]" 1
98 1 82 THR MG 1 86 GLU QB 2.500 . 3.200 2.501 2.298 2.705 . 0 0 "[ ]" 1
99 1 82 THR MG 1 87 TRP HA 4.000 . 4.500 3.677 3.494 3.860 . 0 0 "[ ]" 1
100 1 82 THR MG 1 88 LYS QD 3.000 . 3.500 2.397 2.388 2.407 . 0 0 "[ ]" 1
101 1 82 THR MG 1 88 LYS QE 2.500 . 3.200 1.980 1.926 2.034 . 0 0 "[ ]" 1
102 1 83 MET HA 1 83 MET QG 3.000 . 3.300 2.426 2.399 2.454 . 0 0 "[ ]" 1
103 1 83 MET H 1 83 MET QG 3.000 . 3.500 1.934 1.911 1.956 . 0 0 "[ ]" 1
104 1 83 MET H 1 83 MET QB 2.500 . 2.900 2.629 2.624 2.633 . 0 0 "[ ]" 1
105 1 83 MET HA 1 84 ASP H . . 3.500 3.530 3.530 3.530 0.030 1 0 "[ ]" 1
106 1 83 MET HA 1 84 ASP HA 4.000 . 5.000 4.747 4.747 4.747 . 0 0 "[ ]" 1
107 1 83 MET QB 1 84 ASP HA 4.000 . 5.000 3.937 3.919 3.954 . 0 0 "[ ]" 1
108 1 83 MET HA 1 85 GLY H 4.000 . 5.000 3.652 3.652 3.652 . 0 0 "[ ]" 1
109 1 84 ASP HA 1 85 GLY H 3.000 . 3.500 3.406 3.406 3.406 . 0 0 "[ ]" 1
110 1 85 GLY QA 1 86 GLU H . . 3.500 2.950 2.950 2.950 . 0 0 "[ ]" 1
111 1 86 GLU H 1 86 GLU QB 3.000 . 3.500 2.461 2.461 2.461 . 0 0 "[ ]" 1
112 1 86 GLU H 1 86 GLU QG 3.000 . 3.500 2.292 2.292 2.292 . 0 0 "[ ]" 1
113 1 86 GLU HA 1 86 GLU QG 3.000 . 3.300 2.384 2.384 2.384 . 0 0 "[ ]" 1
114 1 86 GLU QB 1 87 TRP H 3.000 . 3.500 2.536 2.536 2.536 . 0 0 "[ ]" 1
115 1 86 GLU HA 1 87 TRP H 2.500 . 2.900 2.380 2.380 2.380 . 0 0 "[ ]" 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 130
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 56.171
_Distance_constraint_stats_list.Viol_max 3.953
_Distance_constraint_stats_list.Viol_rms 0.4893
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1080
_Distance_constraint_stats_list.Viol_average_violations_only 0.7201
_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 18 THR 0.000 0.000 . 0 "[ ]"
1 39 SER 0.000 0.000 . 0 "[ ]"
1 40 ASP 0.418 0.418 1 0 "[ ]"
1 41 HIS 0.000 0.000 . 0 "[ ]"
1 42 ILE 0.348 0.253 1 0 "[ ]"
1 43 GLY 0.000 0.000 . 0 "[ ]"
1 44 ASN 9.307 2.664 2 2 [-+]
1 45 ILE 0.148 0.133 1 0 "[ ]"
1 46 ASP 0.378 0.173 1 0 "[ ]"
1 47 GLY 0.053 0.027 1 0 "[ ]"
1 48 GLU 0.015 0.008 1 0 "[ ]"
1 49 LEU 0.104 0.052 1 0 "[ ]"
1 50 GLN 0.000 0.000 . 0 "[ ]"
1 51 PHE 0.000 0.000 . 0 "[ ]"
1 52 GLY 0.000 0.000 . 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 54 GLN 0.000 0.000 . 0 "[ ]"
1 55 ASN 12.043 3.953 2 2 [-+]
1 56 PHE 1.668 0.418 1 0 "[ ]"
1 57 GLN 0.486 0.301 1 0 "[ ]"
1 58 GLU 0.738 0.600 2 1 "[ +]"
1 59 THR 3.724 1.549 2 2 [*+]
1 60 CYS 0.000 0.000 . 0 "[ ]"
1 61 GLN 0.000 0.000 . 0 "[ ]"
1 80 CYS 0.000 0.000 . 0 "[ ]"
1 81 GLN 0.000 0.000 . 0 "[ ]"
1 82 THR 0.000 0.000 . 0 "[ ]"
1 83 MET 0.493 0.173 1 0 "[ ]"
1 84 ASP 0.000 0.000 . 0 "[ ]"
1 85 GLY 0.000 0.000 . 0 "[ ]"
1 86 GLU 0.000 0.000 . 0 "[ ]"
1 87 TRP 0.000 0.000 . 0 "[ ]"
1 88 LYS 0.000 0.000 . 0 "[ ]"
2 1 MAN 25.794 3.953 2 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 18 THR HB 1 56 PHE H 6.000 3.800 8.000 7.000 7.000 7.000 . 0 0 "[ ]" 2
2 1 39 SER HA 1 55 ASN H 3.000 . 3.500 3.330 3.330 3.330 . 0 0 "[ ]" 2
3 1 39 SER H 1 56 PHE QE 4.000 . 5.000 2.953 2.726 3.179 . 0 0 "[ ]" 2
4 1 39 SER QB 1 57 GLN H 4.000 . 5.000 4.244 4.244 4.244 . 0 0 "[ ]" 2
5 1 39 SER HA 1 57 GLN H 4.000 . 5.000 4.841 4.841 4.841 . 0 0 "[ ]" 2
6 1 40 ASP H 1 56 PHE QE 4.000 . 5.000 5.199 4.981 5.418 0.418 1 0 "[ ]" 2
7 1 41 HIS HA 1 53 ASP H 4.000 . 5.000 4.394 4.394 4.394 . 0 0 "[ ]" 2
8 1 42 ILE H 1 56 PHE QE 4.000 . 5.000 5.018 4.784 5.253 0.253 1 0 "[ ]" 2
9 1 42 ILE HB 1 56 PHE H 4.000 . 5.000 5.047 5.047 5.047 0.047 1 0 "[ ]" 2
10 1 43 GLY QA 1 44 ASN H 2.500 . 2.900 2.325 2.325 2.325 . 0 0 "[ ]" 2
11 1 44 ASN H 1 44 ASN QB 3.000 . 3.500 2.205 2.199 2.212 . 0 0 "[ ]" 2
12 1 44 ASN H 1 44 ASN QD 4.000 . 5.000 4.718 4.712 4.725 . 0 0 "[ ]" 2
13 1 44 ASN HA 1 44 ASN QD 3.000 . 3.500 3.523 3.515 3.530 0.030 2 0 "[ ]" 2
14 1 44 ASN QD 1 45 ILE H 4.000 . 5.000 4.187 4.180 4.194 . 0 0 "[ ]" 2
15 1 44 ASN HA 1 45 ILE H 2.500 . 2.900 2.220 2.220 2.220 . 0 0 "[ ]" 2
16 1 44 ASN QD 1 47 GLY H 4.000 . 4.500 3.676 3.674 3.678 . 0 0 "[ ]" 2
17 1 44 ASN H 1 53 ASP QB 4.000 . 5.000 3.791 3.790 3.793 . 0 0 "[ ]" 2
18 1 44 ASN H 1 54 GLN H 4.000 . 5.000 4.600 4.600 4.600 . 0 0 "[ ]" 2
19 1 44 ASN H 1 56 PHE H 4.000 . 5.000 5.044 5.044 5.044 0.044 1 0 "[ ]" 2
20 1 44 ASN QD 1 81 GLN H 3.000 . 3.500 3.180 3.173 3.188 . 0 0 "[ ]" 2
21 1 45 ILE HA 1 46 ASP H 2.500 . 2.900 2.186 2.186 2.186 . 0 0 "[ ]" 2
22 1 45 ILE H 1 48 GLU H 2.500 . 2.900 2.908 2.908 2.908 0.008 1 0 "[ ]" 2
23 1 45 ILE H 1 50 GLN H 4.000 . 5.000 4.917 4.917 4.917 . 0 0 "[ ]" 2
24 1 46 ASP H 1 47 GLY H 2.500 . 2.900 2.927 2.927 2.927 0.027 1 0 "[ ]" 2
25 1 46 ASP QB 1 47 GLY H 4.000 . 5.000 3.798 3.796 3.800 . 0 0 "[ ]" 2
26 1 46 ASP HA 1 48 GLU H 4.000 . 5.000 4.559 4.559 4.559 . 0 0 "[ ]" 2
27 1 46 ASP QB 1 48 GLU H 4.000 . 5.000 3.677 3.674 3.679 . 0 0 "[ ]" 2
28 1 46 ASP H 1 83 MET QG 3.000 . 3.500 3.662 3.652 3.673 0.173 1 0 "[ ]" 2
29 1 46 ASP H 1 83 MET H 4.000 . 5.500 5.389 5.389 5.389 . 0 0 "[ ]" 2
30 1 47 GLY H 1 48 GLU H 2.500 . 2.900 2.422 2.422 2.422 . 0 0 "[ ]" 2
31 1 47 GLY H 1 48 GLU QB 4.000 . 5.000 4.699 4.699 4.699 . 0 0 "[ ]" 2
32 1 47 GLY QA 1 80 CYS H 4.000 . 5.000 4.911 4.911 4.911 . 0 0 "[ ]" 2
33 1 47 GLY H 1 80 CYS QB 4.000 . 5.000 4.186 4.186 4.186 . 0 0 "[ ]" 2
34 1 47 GLY QA 1 82 THR H 4.000 . 5.000 4.343 4.343 4.343 . 0 0 "[ ]" 2
35 1 47 GLY H 1 82 THR MG 4.000 . 5.500 4.674 4.505 4.842 . 0 0 "[ ]" 2
36 1 47 GLY H 1 83 MET H 4.000 . 6.000 4.817 4.817 4.817 . 0 0 "[ ]" 2
37 1 47 GLY H 1 83 MET QG 4.000 . 6.000 4.304 4.285 4.324 . 0 0 "[ ]" 2
38 1 48 GLU H 1 48 GLU QG 3.000 . 3.500 2.622 2.622 2.622 . 0 0 "[ ]" 2
39 1 48 GLU HA 1 49 LEU H 2.500 . 2.900 2.388 2.388 2.388 . 0 0 "[ ]" 2
40 1 48 GLU H 1 49 LEU H 4.000 . 5.000 4.583 4.583 4.583 . 0 0 "[ ]" 2
41 1 48 GLU QG 1 49 LEU H 4.000 . 5.000 4.351 4.351 4.351 . 0 0 "[ ]" 2
42 1 49 LEU QD 1 56 PHE H 4.000 . 5.500 5.552 5.552 5.552 0.052 1 0 "[ ]" 2
43 1 51 PHE HA 1 53 ASP H 3.000 . 3.500 3.388 3.388 3.388 . 0 0 "[ ]" 2
44 1 52 GLY H 1 53 ASP H 2.500 . 3.200 2.740 2.740 2.740 . 0 0 "[ ]" 2
45 1 52 GLY QA 1 53 ASP H 3.000 . 3.500 2.839 2.839 2.839 . 0 0 "[ ]" 2
46 1 52 GLY H 1 53 ASP QB 4.000 . 6.000 4.920 4.912 4.928 . 0 0 "[ ]" 2
47 1 53 ASP H 1 54 GLN H 4.000 . 5.000 4.571 4.571 4.571 . 0 0 "[ ]" 2
48 1 53 ASP HA 1 55 ASN H 5.000 . 7.000 6.687 6.687 6.687 . 0 0 "[ ]" 2
49 1 54 GLN H 1 54 GLN QB 3.000 . 3.500 3.120 3.101 3.140 . 0 0 "[ ]" 2
50 1 54 GLN H 1 55 ASN H 4.000 . 5.000 4.505 4.505 4.505 . 0 0 "[ ]" 2
51 1 54 GLN QB 1 55 ASN QD 4.000 . 4.500 3.964 3.938 3.990 . 0 0 "[ ]" 2
52 1 54 GLN QG 1 55 ASN QD 4.000 . 5.000 2.440 2.399 2.481 . 0 0 "[ ]" 2
53 1 54 GLN QB 1 55 ASN H 2.500 . 2.900 2.480 2.468 2.493 . 0 0 "[ ]" 2
54 1 54 GLN HA 1 55 ASN H 2.500 . 2.900 2.491 2.491 2.491 . 0 0 "[ ]" 2
55 1 55 ASN HA 1 55 ASN QD 4.000 . 5.000 4.148 4.139 4.156 . 0 0 "[ ]" 2
56 1 55 ASN H 1 55 ASN QD 4.000 . 5.000 4.451 4.436 4.465 . 0 0 "[ ]" 2
57 1 55 ASN H 1 55 ASN QB 3.000 . 3.500 3.487 3.483 3.490 . 0 0 "[ ]" 2
58 1 55 ASN H 1 56 PHE H 3.000 . 3.500 3.151 3.151 3.151 . 0 0 "[ ]" 2
59 1 55 ASN HA 1 57 GLN H 3.000 . 4.000 4.093 4.093 4.093 0.093 1 0 "[ ]" 2
60 1 55 ASN QB 1 57 GLN H 5.000 . 6.000 5.332 5.326 5.339 . 0 0 "[ ]" 2
61 1 55 ASN H 1 57 GLN QE 4.000 . 6.000 3.980 3.705 4.255 . 0 0 "[ ]" 2
62 1 55 ASN HA 1 57 GLN QE 3.000 . 3.500 2.812 2.741 2.883 . 0 0 "[ ]" 2
63 1 55 ASN HA 1 58 GLU H 4.000 . 5.000 4.107 4.107 4.107 . 0 0 "[ ]" 2
64 1 55 ASN QB 1 58 GLU H 4.000 . 5.000 4.541 4.523 4.558 . 0 0 "[ ]" 2
65 1 56 PHE H 1 56 PHE QD 3.000 . 3.500 1.824 1.392 2.256 0.408 1 0 "[ ]" 2
66 1 56 PHE H 1 57 GLN H 3.000 . 3.500 2.159 2.159 2.159 . 0 0 "[ ]" 2
67 1 56 PHE QD 1 57 GLN H 3.000 . 3.500 2.238 1.499 2.976 0.301 1 0 "[ ]" 2
68 1 56 PHE H 1 57 GLN QE 3.000 . 3.500 3.021 2.704 3.338 . 0 0 "[ ]" 2
69 1 57 GLN H 1 57 GLN QE 4.000 . 5.000 3.092 2.801 3.382 . 0 0 "[ ]" 2
70 1 57 GLN H 1 57 GLN QG 3.000 . 3.500 3.265 3.236 3.294 . 0 0 "[ ]" 2
71 1 57 GLN H 1 58 GLU H 2.500 . 2.900 2.698 2.698 2.698 . 0 0 "[ ]" 2
72 1 57 GLN QB 1 58 GLU H 4.000 . 5.000 3.593 3.588 3.597 . 0 0 "[ ]" 2
73 1 57 GLN HA 1 59 THR H 4.000 . 5.000 3.938 3.938 3.938 . 0 0 "[ ]" 2
74 1 58 GLU H 1 59 THR MG 4.000 . 5.500 4.284 4.251 4.318 . 0 0 "[ ]" 2
75 1 58 GLU H 1 59 THR H 2.500 . 2.900 2.661 2.661 2.661 . 0 0 "[ ]" 2
76 1 58 GLU H 1 60 CYS H 4.000 . 5.000 4.140 4.140 4.140 . 0 0 "[ ]" 2
77 1 59 THR H 1 59 THR MG 3.000 . 4.000 2.613 2.575 2.652 . 0 0 "[ ]" 2
78 1 59 THR H 1 60 CYS H 2.500 . 2.900 2.564 2.564 2.564 . 0 0 "[ ]" 2
79 1 59 THR MG 1 60 CYS H 4.000 . 5.500 4.296 4.275 4.317 . 0 0 "[ ]" 2
80 1 59 THR H 1 60 CYS QB 4.000 . 5.000 4.210 4.210 4.210 . 0 0 "[ ]" 2
81 1 60 CYS HA 1 81 GLN H 3.000 . 3.500 3.004 3.004 3.004 . 0 0 "[ ]" 2
82 1 61 GLN H 1 81 GLN H 4.000 . 5.300 4.988 4.988 4.988 . 0 0 "[ ]" 2
83 1 80 CYS H 1 81 GLN H 4.000 . 5.000 4.420 4.420 4.420 . 0 0 "[ ]" 2
84 1 80 CYS QB 1 81 GLN H 3.000 . 3.500 3.263 3.263 3.263 . 0 0 "[ ]" 2
85 1 81 GLN H 1 82 THR H 4.000 . 5.000 4.697 4.697 4.697 . 0 0 "[ ]" 2
86 1 81 GLN QB 1 82 THR H 4.000 . 5.000 3.528 3.526 3.530 . 0 0 "[ ]" 2
87 1 81 GLN HA 1 82 THR H 2.500 . 2.900 2.285 2.285 2.285 . 0 0 "[ ]" 2
88 1 81 GLN QG 1 85 GLY H 4.000 . 6.000 3.124 3.119 3.129 . 0 0 "[ ]" 2
89 1 81 GLN QE 1 85 GLY QA 3.000 . 3.500 2.753 2.642 2.864 . 0 0 "[ ]" 2
90 1 81 GLN QG 1 87 TRP HE1 4.000 . 5.000 4.368 4.355 4.381 . 0 0 "[ ]" 2
91 1 81 GLN H 1 87 TRP HZ3 3.000 . 3.500 2.808 2.808 2.808 . 0 0 "[ ]" 2
92 1 81 GLN HA 1 88 LYS H 3.000 . 3.500 3.477 3.477 3.477 . 0 0 "[ ]" 2
93 1 82 THR H 1 82 THR HB 4.000 . 5.000 3.700 3.674 3.726 . 0 0 "[ ]" 2
94 1 82 THR H 1 82 THR MG 2.500 . 3.400 2.389 2.243 2.535 . 0 0 "[ ]" 2
95 1 82 THR MG 1 83 MET H 4.000 . 5.500 3.820 3.679 3.960 . 0 0 "[ ]" 2
96 1 82 THR H 1 85 GLY H 4.000 . 5.000 3.584 3.584 3.584 . 0 0 "[ ]" 2
97 1 82 THR MG 1 86 GLU H 4.000 . 5.500 3.649 3.381 3.916 . 0 0 "[ ]" 2
98 1 82 THR HB 1 86 GLU H 4.000 . 5.000 4.166 4.022 4.311 . 0 0 "[ ]" 2
99 1 82 THR H 1 86 GLU H 3.000 . 3.500 3.187 3.187 3.187 . 0 0 "[ ]" 2
100 1 82 THR H 1 86 GLU QG 4.000 . 6.000 4.923 4.923 4.923 . 0 0 "[ ]" 2
101 1 82 THR H 1 87 TRP HA 3.000 . 3.500 3.449 3.449 3.449 . 0 0 "[ ]" 2
102 1 82 THR MG 1 88 LYS H 4.000 . 5.500 3.532 3.485 3.578 . 0 0 "[ ]" 2
103 1 83 MET H 1 84 ASP H 3.000 . 3.500 2.723 2.723 2.723 . 0 0 "[ ]" 2
104 1 83 MET QB 1 84 ASP H 3.000 . 3.500 2.723 2.709 2.738 . 0 0 "[ ]" 2
105 1 83 MET H 1 85 GLY H 4.000 . 5.000 3.978 3.978 3.978 . 0 0 "[ ]" 2
106 1 84 ASP H 1 84 ASP QB 2.500 . 2.900 2.386 2.373 2.399 . 0 0 "[ ]" 2
107 1 84 ASP H 1 85 GLY H 2.500 . 2.900 2.547 2.547 2.547 . 0 0 "[ ]" 2
108 1 84 ASP QB 1 85 GLY H 3.000 . 3.500 3.147 3.139 3.154 . 0 0 "[ ]" 2
109 1 84 ASP H 1 86 GLU H 4.000 . 5.000 3.721 3.721 3.721 . 0 0 "[ ]" 2
110 1 85 GLY H 1 86 GLU H 2.500 . 2.900 2.275 2.275 2.275 . 0 0 "[ ]" 2
111 1 85 GLY H 1 86 GLU QG 4.000 . 5.000 4.078 4.078 4.078 . 0 0 "[ ]" 2
112 1 44 ASN QB 2 1 MAN H3 2.500 . 3.000 5.452 5.241 5.664 2.664 2 2 [-+] 2
113 1 44 ASN QB 2 1 MAN H5 4.000 . 4.500 6.634 6.408 6.860 2.360 2 2 [-+] 2
114 1 45 ILE MD 2 1 MAN H2 4.000 . 6.000 6.060 5.986 6.133 0.133 1 0 "[ ]" 2
115 1 46 ASP HA 2 1 MAN H3 4.000 . 5.000 4.752 4.644 4.861 . 0 0 "[ ]" 2
116 1 55 ASN QB 2 1 MAN H4 2.500 . 3.200 7.045 6.936 7.153 3.953 2 2 [-+] 2
117 1 55 ASN QB 2 1 MAN H61 4.000 . 5.000 7.084 6.909 7.258 2.258 2 2 [-+] 2
118 1 58 GLU QB 2 1 MAN H61 4.000 . 5.000 5.369 5.138 5.600 0.600 2 1 "[ +]" 2
119 1 59 THR MG 2 1 MAN H4 3.000 . 3.300 2.324 2.241 2.406 . 0 0 "[ ]" 2
120 1 59 THR MG 2 1 MAN H61 2.500 . 3.000 2.497 2.179 2.814 . 0 0 "[ ]" 2
121 1 59 THR MG 2 1 MAN H3 4.000 . 4.500 5.009 4.931 5.087 0.587 2 1 "[ +]" 2
122 1 59 THR MG 2 1 MAN H5 2.500 . 3.200 4.553 4.357 4.749 1.549 2 2 [-+] 2
123 1 83 MET HA 2 1 MAN H3 3.000 . 3.300 2.773 2.615 2.930 . 0 0 "[ ]" 2
124 1 83 MET HA 2 1 MAN H5 3.000 . 3.300 3.353 3.343 3.363 0.063 2 0 "[ ]" 2
125 1 83 MET QB 2 1 MAN H3 3.000 . 3.500 3.362 3.181 3.544 0.044 1 0 "[ ]" 2
126 1 83 MET QG 2 1 MAN H3 2.500 . 3.200 2.265 2.263 2.266 . 0 0 "[ ]" 2
127 1 83 MET QB 2 1 MAN H4 4.000 . 6.000 5.907 5.796 6.018 0.018 1 0 "[ ]" 2
128 1 83 MET ME 2 1 MAN H3 2.500 . 3.200 2.522 2.482 2.561 . 0 0 "[ ]" 2
129 1 83 MET ME 2 1 MAN H2 4.000 . 5.000 2.690 2.293 3.086 . 0 0 "[ ]" 2
130 1 83 MET ME 2 1 MAN H1 4.000 . 6.000 4.274 4.043 4.506 . 0 0 "[ ]" 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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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
2 1 MAN 0.000 0.000 . 0 "[ ]"
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 1 MAN H1 2 1 MAN H5 4.000 . 4.600 3.807 3.801 3.813 . 0 0 "[ ]" 3
2 2 1 MAN H1 2 1 MAN H61 4.000 . 4.300 3.991 3.980 4.002 . 0 0 "[ ]" 3
3 2 1 MAN H1 2 1 MAN H2 2.500 . 2.800 2.536 2.496 2.577 . 0 0 "[ ]" 3
4 2 1 MAN H1 2 1 MAN H3 4.000 . 5.000 3.778 3.725 3.830 . 0 0 "[ ]" 3
5 2 1 MAN H3 2 1 MAN H4 4.000 . 4.300 3.045 3.044 3.045 . 0 0 "[ ]" 3
6 2 1 MAN H5 2 1 MAN H61 4.000 . 4.300 2.318 2.315 2.321 . 0 0 "[ ]" 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 2
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 20.004
_Distance_constraint_stats_list.Viol_max 5.229
_Distance_constraint_stats_list.Viol_rms 3.1404
_Distance_constraint_stats_list.Viol_average_all_restraints 2.5005
_Distance_constraint_stats_list.Viol_average_violations_only 5.0011
_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 55 ASN 10.002 5.229 2 2 [-+]
1 82 THR 0.000 0.000 . 0 "[ ]"
2 1 MAN 10.002 5.229 2 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 55 ASN O 2 1 MAN O3 2.500 . 2.700 7.701 7.473 7.929 5.229 2 2 [-+] 4
2 1 82 THR O 2 1 MAN O4 3.600 . 3.900 3.414 3.410 3.419 . 0 0 "[ ]" 4
stop_
save_
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