NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386000 |
1lcx   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lcx
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 129
_Distance_constraint_stats_list.Viol_count 244
_Distance_constraint_stats_list.Viol_total 322.300
_Distance_constraint_stats_list.Viol_max 0.206
_Distance_constraint_stats_list.Viol_rms 0.0210
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0528
_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 GLU 0.041 0.025 13 0 "[ . 1 . 2 .]"
1 3 LEU 0.216 0.056 20 0 "[ . 1 . 2 .]"
1 4 GLU 0.189 0.056 20 0 "[ . 1 . 2 .]"
1 5 LEU 5.080 0.206 10 0 "[ . 1 . 2 .]"
1 6 ASP 1.174 0.108 20 0 "[ . 1 . 2 .]"
1 7 LYS 3.712 0.141 25 0 "[ . 1 . 2 .]"
1 8 TRP 3.056 0.141 25 0 "[ . 1 . 2 .]"
1 9 ALA 0.679 0.084 3 0 "[ . 1 . 2 .]"
1 10 SER 0.841 0.128 12 0 "[ . 1 . 2 .]"
1 11 LEU 3.129 0.128 12 0 "[ . 1 . 2 .]"
1 12 TRP 1.437 0.122 17 0 "[ . 1 . 2 .]"
1 13 ASN 0.066 0.031 7 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 10 SER QB 1 11 LEU HA 4.190 . 5.447 4.198 3.932 4.672 . 0 0 "[ . 1 . 2 .]" 1
2 1 7 LYS HA 1 10 SER QB 3.920 . 5.096 4.428 3.044 5.099 0.003 23 0 "[ . 1 . 2 .]" 1
3 1 10 SER H 1 10 SER QB 3.300 . 4.290 2.434 2.106 2.922 . 0 0 "[ . 1 . 2 .]" 1
4 1 8 TRP HA 1 10 SER H 4.010 . 5.213 3.591 3.124 4.533 . 0 0 "[ . 1 . 2 .]" 1
5 1 9 ALA HA 1 10 SER H 2.850 . 3.705 3.355 3.080 3.568 . 0 0 "[ . 1 . 2 .]" 1
6 1 9 ALA MB 1 10 SER H 3.350 . 4.355 3.100 2.278 3.546 . 0 0 "[ . 1 . 2 .]" 1
7 1 9 ALA H 1 10 SER H 3.850 . 5.005 2.520 2.299 2.784 . 0 0 "[ . 1 . 2 .]" 1
8 1 11 LEU HA 1 11 LEU QB 2.280 . 2.964 2.221 2.153 2.276 . 0 0 "[ . 1 . 2 .]" 1
9 1 11 LEU HA 1 11 LEU HG 2.670 . 3.471 3.391 3.167 3.597 0.126 23 0 "[ . 1 . 2 .]" 1
10 1 10 SER HA 1 11 LEU H 2.550 . 3.315 3.304 3.153 3.443 0.128 12 0 "[ . 1 . 2 .]" 1
11 1 10 SER QB 1 11 LEU H 3.440 . 4.472 3.488 3.022 3.977 . 0 0 "[ . 1 . 2 .]" 1
12 1 10 SER H 1 11 LEU H 4.140 . 5.382 2.599 2.454 2.698 . 0 0 "[ . 1 . 2 .]" 1
13 1 11 LEU H 1 11 LEU HA 2.900 . 3.770 2.890 2.859 2.901 . 0 0 "[ . 1 . 2 .]" 1
14 1 11 LEU H 1 11 LEU QB 2.710 . 3.523 2.661 2.363 2.741 . 0 0 "[ . 1 . 2 .]" 1
15 1 11 LEU H 1 11 LEU QD 3.840 . 4.992 2.799 2.174 2.980 . 0 0 "[ . 1 . 2 .]" 1
16 1 11 LEU H 1 11 LEU HG 3.090 . 4.017 2.061 1.906 2.748 . 0 0 "[ . 1 . 2 .]" 1
17 1 11 LEU H 1 12 TRP H 3.020 . 3.926 2.504 2.423 2.750 . 0 0 "[ . 1 . 2 .]" 1
18 1 8 TRP HA 1 11 LEU H 4.140 . 5.382 4.194 3.429 5.164 . 0 0 "[ . 1 . 2 .]" 1
19 1 9 ALA HA 1 11 LEU H 4.020 . 5.226 3.444 3.102 4.107 . 0 0 "[ . 1 . 2 .]" 1
20 1 10 SER HA 1 12 TRP H 3.590 . 4.667 3.383 3.152 3.683 . 0 0 "[ . 1 . 2 .]" 1
21 1 10 SER QB 1 12 TRP H 4.000 . 5.200 4.598 4.464 4.730 . 0 0 "[ . 1 . 2 .]" 1
22 1 11 LEU HA 1 12 TRP H 2.490 . 3.237 3.265 3.092 3.359 0.122 17 0 "[ . 1 . 2 .]" 1
23 1 11 LEU QB 1 12 TRP H 4.000 . 5.200 3.553 3.160 4.002 . 0 0 "[ . 1 . 2 .]" 1
24 1 11 LEU QD 1 12 TRP H 3.930 . 5.109 4.040 3.317 4.304 . 0 0 "[ . 1 . 2 .]" 1
25 1 11 LEU HG 1 12 TRP H 3.220 . 4.186 3.859 2.886 4.227 0.041 20 0 "[ . 1 . 2 .]" 1
26 1 12 TRP H 1 12 TRP HA 2.710 . 3.523 2.891 2.271 2.946 . 0 0 "[ . 1 . 2 .]" 1
27 1 12 TRP H 1 12 TRP QB 2.720 . 3.536 2.579 2.157 3.127 . 0 0 "[ . 1 . 2 .]" 1
28 1 9 ALA HA 1 12 TRP H 3.710 . 4.823 4.181 3.496 4.839 0.016 19 0 "[ . 1 . 2 .]" 1
29 1 10 SER HA 1 13 ASN H 4.240 . 5.512 4.293 3.067 5.353 . 0 0 "[ . 1 . 2 .]" 1
30 1 11 LEU HA 1 13 ASN H 4.060 . 5.278 4.092 3.266 5.281 0.003 25 0 "[ . 1 . 2 .]" 1
31 1 12 TRP HA 1 13 ASN H 2.560 . 3.328 2.841 2.272 3.359 0.031 7 0 "[ . 1 . 2 .]" 1
32 1 12 TRP QB 1 13 ASN H 3.410 . 4.433 3.789 3.260 4.049 . 0 0 "[ . 1 . 2 .]" 1
33 1 12 TRP H 1 13 ASN H 2.860 . 3.718 2.635 1.956 3.528 . 0 0 "[ . 1 . 2 .]" 1
34 1 13 ASN H 1 13 ASN HA 2.860 . 3.718 2.746 2.272 2.948 . 0 0 "[ . 1 . 2 .]" 1
35 1 13 ASN H 1 13 ASN QB 3.180 . 4.134 2.623 2.082 3.210 . 0 0 "[ . 1 . 2 .]" 1
36 1 3 LEU H 1 3 LEU QB 3.090 . 4.017 2.271 2.051 2.681 . 0 0 "[ . 1 . 2 .]" 1
37 1 3 LEU H 1 3 LEU QD 4.100 . 5.330 2.928 1.925 3.603 . 0 0 "[ . 1 . 2 .]" 1
38 1 3 LEU QB 1 4 GLU QB 3.740 . 4.862 4.518 3.741 4.918 0.056 20 0 "[ . 1 . 2 .]" 1
39 1 3 LEU HA 1 4 GLU H 2.520 . 3.276 2.372 2.134 3.154 . 0 0 "[ . 1 . 2 .]" 1
40 1 3 LEU QB 1 4 GLU H 3.350 . 4.355 2.959 2.044 3.598 . 0 0 "[ . 1 . 2 .]" 1
41 1 3 LEU QD 1 4 GLU H 4.060 . 5.278 3.256 1.916 4.547 . 0 0 "[ . 1 . 2 .]" 1
42 1 4 GLU H 1 4 GLU QB 3.070 . 3.991 2.248 2.127 2.534 . 0 0 "[ . 1 . 2 .]" 1
43 1 4 GLU H 1 4 GLU QG 3.640 . 4.732 3.627 2.116 4.064 . 0 0 "[ . 1 . 2 .]" 1
44 1 4 GLU H 1 5 LEU H 3.610 . 4.693 2.447 2.295 2.870 . 0 0 "[ . 1 . 2 .]" 1
45 1 5 LEU HA 1 6 ASP HA 3.880 . 5.044 4.666 4.635 4.744 . 0 0 "[ . 1 . 2 .]" 1
46 1 5 LEU QB 1 6 ASP HA 4.000 . 5.200 4.579 4.446 4.765 . 0 0 "[ . 1 . 2 .]" 1
47 1 5 LEU HA 1 5 LEU HG 2.590 . 3.367 3.552 3.545 3.573 0.206 10 0 "[ . 1 . 2 .]" 1
48 1 5 LEU HG 1 6 ASP HA 3.540 . 4.602 4.054 3.629 4.304 . 0 0 "[ . 1 . 2 .]" 1
49 1 3 LEU HA 1 5 LEU H 4.050 . 5.265 3.873 3.245 5.014 . 0 0 "[ . 1 . 2 .]" 1
50 1 4 GLU QB 1 5 LEU H 3.280 . 4.264 3.010 2.252 3.500 . 0 0 "[ . 1 . 2 .]" 1
51 1 4 GLU QG 1 5 LEU H 4.250 . 5.525 4.299 3.337 4.716 . 0 0 "[ . 1 . 2 .]" 1
52 1 5 LEU H 1 5 LEU HA 2.250 . 2.925 2.891 2.871 2.894 . 0 0 "[ . 1 . 2 .]" 1
53 1 5 LEU H 1 5 LEU QB 2.370 . 3.081 2.681 2.522 2.773 . 0 0 "[ . 1 . 2 .]" 1
54 1 5 LEU H 1 5 LEU QD 3.500 . 4.550 2.361 2.123 2.802 . 0 0 "[ . 1 . 2 .]" 1
55 1 5 LEU H 1 5 LEU HG 2.810 . 3.653 2.183 1.948 2.641 . 0 0 "[ . 1 . 2 .]" 1
56 1 5 LEU H 1 6 ASP H 3.900 . 5.070 2.674 2.572 2.804 . 0 0 "[ . 1 . 2 .]" 1
57 1 3 LEU QD 1 6 ASP H 3.740 . 4.862 4.423 2.976 4.881 0.019 10 0 "[ . 1 . 2 .]" 1
58 1 5 LEU HA 1 6 ASP H 2.420 . 3.146 3.140 3.049 3.239 0.093 12 0 "[ . 1 . 2 .]" 1
59 1 5 LEU QB 1 6 ASP H 3.070 . 3.991 3.957 3.881 4.008 0.017 22 0 "[ . 1 . 2 .]" 1
60 1 5 LEU QD 1 6 ASP H 3.920 . 5.096 3.833 3.655 3.987 . 0 0 "[ . 1 . 2 .]" 1
61 1 5 LEU HG 1 6 ASP H 3.100 . 4.030 3.278 2.968 3.506 . 0 0 "[ . 1 . 2 .]" 1
62 1 6 ASP H 1 6 ASP HA 2.790 . 3.627 2.884 2.829 2.900 . 0 0 "[ . 1 . 2 .]" 1
63 1 6 ASP H 1 6 ASP QB 2.590 . 3.367 2.317 2.080 2.642 . 0 0 "[ . 1 . 2 .]" 1
64 1 6 ASP HA 1 7 LYS HA 3.710 . 4.823 4.757 4.704 4.821 . 0 0 "[ . 1 . 2 .]" 1
65 1 7 LYS HA 1 8 TRP HA 3.740 . 4.862 4.684 4.641 4.775 . 0 0 "[ . 1 . 2 .]" 1
66 1 7 LYS QB 1 8 TRP HA 3.840 . 4.992 4.142 3.954 4.498 . 0 0 "[ . 1 . 2 .]" 1
67 1 7 LYS HA 1 7 LYS QG 2.810 . 3.653 2.551 2.085 3.353 . 0 0 "[ . 1 . 2 .]" 1
68 1 4 GLU HA 1 7 LYS H 3.930 . 5.109 4.858 4.112 5.122 0.013 13 0 "[ . 1 . 2 .]" 1
69 1 6 ASP HA 1 7 LYS H 2.540 . 3.302 3.268 3.075 3.410 0.108 20 0 "[ . 1 . 2 .]" 1
70 1 6 ASP QB 1 7 LYS H 3.140 . 4.082 3.514 3.042 3.891 . 0 0 "[ . 1 . 2 .]" 1
71 1 6 ASP H 1 7 LYS H 3.660 . 4.758 2.556 2.296 2.770 . 0 0 "[ . 1 . 2 .]" 1
72 1 7 LYS H 1 7 LYS HA 2.910 . 3.783 2.835 2.795 2.873 . 0 0 "[ . 1 . 2 .]" 1
73 1 7 LYS H 1 7 LYS QB 2.610 . 3.393 2.384 2.119 2.661 . 0 0 "[ . 1 . 2 .]" 1
74 1 7 LYS H 1 7 LYS QG 2.970 . 3.861 2.896 1.973 3.963 0.102 13 0 "[ . 1 . 2 .]" 1
75 1 7 LYS H 1 8 TRP H 3.250 . 4.225 2.579 2.439 2.653 . 0 0 "[ . 1 . 2 .]" 1
76 1 8 TRP HA 1 8 TRP QB 2.530 . 3.289 2.462 2.178 2.539 . 0 0 "[ . 1 . 2 .]" 1
77 1 5 LEU HA 1 8 TRP H 4.180 . 5.434 4.447 3.660 5.116 . 0 0 "[ . 1 . 2 .]" 1
78 1 6 ASP HA 1 8 TRP H 3.480 . 4.524 3.341 3.080 3.736 . 0 0 "[ . 1 . 2 .]" 1
79 1 6 ASP QB 1 8 TRP H 3.620 . 4.706 4.541 4.323 4.716 0.010 16 0 "[ . 1 . 2 .]" 1
80 1 7 LYS HA 1 8 TRP H 2.520 . 3.276 3.362 3.296 3.417 0.141 25 0 "[ . 1 . 2 .]" 1
81 1 7 LYS QB 1 8 TRP H 2.800 . 3.640 3.258 2.943 3.657 0.017 21 0 "[ . 1 . 2 .]" 1
82 1 7 LYS QG 1 8 TRP H 3.310 . 4.303 3.954 2.202 4.354 0.051 24 0 "[ . 1 . 2 .]" 1
83 1 8 TRP H 1 8 TRP HA 2.600 . 3.380 2.885 2.829 2.900 . 0 0 "[ . 1 . 2 .]" 1
84 1 8 TRP H 1 8 TRP QB 2.570 . 3.341 2.213 2.089 2.532 . 0 0 "[ . 1 . 2 .]" 1
85 1 8 TRP H 1 9 ALA MB 3.750 . 4.875 4.041 3.917 4.235 . 0 0 "[ . 1 . 2 .]" 1
86 1 8 TRP H 1 9 ALA H 2.990 . 3.887 2.525 2.336 2.731 . 0 0 "[ . 1 . 2 .]" 1
87 1 6 ASP HA 1 9 ALA H 4.030 . 5.239 3.901 3.233 4.450 . 0 0 "[ . 1 . 2 .]" 1
88 1 6 ASP QB 1 9 ALA H 3.800 . 4.940 4.459 4.186 4.889 . 0 0 "[ . 1 . 2 .]" 1
89 1 7 LYS HA 1 9 ALA H 3.760 . 4.888 3.460 3.269 3.861 . 0 0 "[ . 1 . 2 .]" 1
90 1 7 LYS QB 1 9 ALA H 4.140 . 5.382 4.581 4.441 4.899 . 0 0 "[ . 1 . 2 .]" 1
91 1 8 TRP HA 1 9 ALA H 2.530 . 3.289 3.283 3.110 3.373 0.084 3 0 "[ . 1 . 2 .]" 1
92 1 8 TRP QB 1 9 ALA H 3.160 . 4.108 3.429 3.225 3.736 . 0 0 "[ . 1 . 2 .]" 1
93 1 9 ALA H 1 9 ALA HA 2.740 . 3.562 2.880 2.780 2.901 . 0 0 "[ . 1 . 2 .]" 1
94 1 9 ALA H 1 9 ALA MB 2.530 . 3.289 2.214 2.097 2.298 . 0 0 "[ . 1 . 2 .]" 1
95 1 10 SER HA 1 10 SER QB 2.490 . 3.237 2.347 2.164 2.511 . 0 0 "[ . 1 . 2 .]" 1
96 1 1 GLU HA 1 3 LEU QB 4.210 . 5.473 5.133 4.398 5.480 0.007 23 0 "[ . 1 . 2 .]" 1
97 1 10 SER HA 1 11 LEU QD 4.170 . 5.421 4.814 4.396 5.184 . 0 0 "[ . 1 . 2 .]" 1
98 1 10 SER HA 1 13 ASN QB 4.660 . 6.058 4.325 2.494 6.065 0.007 23 0 "[ . 1 . 2 .]" 1
99 1 9 ALA MB 1 10 SER HA 4.260 . 5.538 3.935 3.744 4.108 . 0 0 "[ . 1 . 2 .]" 1
100 1 11 LEU HA 1 11 LEU QD 2.780 . 3.614 2.643 2.005 3.460 . 0 0 "[ . 1 . 2 .]" 1
101 1 11 LEU QB 1 12 TRP QB 4.730 . 6.149 4.090 3.265 5.265 . 0 0 "[ . 1 . 2 .]" 1
102 1 11 LEU QD 1 12 TRP QB 4.820 . 6.266 4.293 2.409 5.421 . 0 0 "[ . 1 . 2 .]" 1
103 1 1 GLU QG 1 3 LEU HA 4.710 . 6.123 5.561 4.321 6.148 0.025 13 0 "[ . 1 . 2 .]" 1
104 1 3 LEU HA 1 3 LEU QD 2.720 . 3.536 2.346 1.871 3.413 . 0 0 "[ . 1 . 2 .]" 1
105 1 4 GLU HA 1 4 GLU QG 3.260 . 4.238 2.384 2.015 3.003 . 0 0 "[ . 1 . 2 .]" 1
106 1 5 LEU HA 1 5 LEU QD 2.710 . 3.523 3.436 3.404 3.458 . 0 0 "[ . 1 . 2 .]" 1
107 1 5 LEU HA 1 6 ASP QB 4.670 . 6.071 5.121 4.862 5.263 . 0 0 "[ . 1 . 2 .]" 1
108 1 5 LEU HA 1 8 TRP QB 4.570 . 5.941 4.897 3.417 5.943 0.002 3 0 "[ . 1 . 2 .]" 1
109 1 5 LEU QB 1 5 LEU QD 2.570 . 3.341 1.816 1.799 1.862 0.001 16 0 "[ . 1 . 2 .]" 1
110 1 3 LEU QB 1 6 ASP HA 4.340 . 5.642 4.486 3.733 5.394 . 0 0 "[ . 1 . 2 .]" 1
111 1 6 ASP HA 1 6 ASP QB 2.510 . 3.263 2.402 2.183 2.535 . 0 0 "[ . 1 . 2 .]" 1
112 1 6 ASP HA 1 7 LYS QG 5.010 . 6.513 5.442 4.486 6.372 . 0 0 "[ . 1 . 2 .]" 1
113 1 3 LEU QB 1 6 ASP QB 4.210 . 5.473 3.247 2.186 4.581 . 0 0 "[ . 1 . 2 .]" 1
114 1 3 LEU QD 1 6 ASP QB 4.430 . 5.759 4.056 2.419 5.572 . 0 0 "[ . 1 . 2 .]" 1
115 1 6 ASP QB 1 7 LYS QG 4.800 . 6.240 4.869 3.518 6.024 . 0 0 "[ . 1 . 2 .]" 1
116 1 6 ASP QB 1 9 ALA MB 3.300 . 4.290 3.575 3.098 3.918 . 0 0 "[ . 1 . 2 .]" 1
117 1 6 ASP QB 1 7 LYS HA 4.590 . 5.967 4.199 3.962 4.593 . 0 0 "[ . 1 . 2 .]" 1
118 1 7 LYS HA 1 7 LYS QB 2.570 . 3.341 2.349 2.172 2.489 . 0 0 "[ . 1 . 2 .]" 1
119 1 7 LYS HA 1 7 LYS QE 4.400 . 5.720 4.607 3.724 5.683 . 0 0 "[ . 1 . 2 .]" 1
120 1 7 LYS HA 1 9 ALA MB 4.940 . 6.422 4.290 3.917 4.929 . 0 0 "[ . 1 . 2 .]" 1
121 1 7 LYS QB 1 7 LYS QE 2.900 . 3.770 3.153 2.015 3.756 . 0 0 "[ . 1 . 2 .]" 1
122 1 8 TRP HA 1 11 LEU QB 4.240 . 5.512 4.559 3.003 5.522 0.010 22 0 "[ . 1 . 2 .]" 1
123 1 8 TRP HA 1 11 LEU QD 3.750 . 4.875 2.962 1.879 4.409 . 0 0 "[ . 1 . 2 .]" 1
124 1 7 LYS QG 1 8 TRP HA 4.810 . 6.253 4.892 3.498 5.842 . 0 0 "[ . 1 . 2 .]" 1
125 1 8 TRP QB 1 11 LEU QB 4.380 . 5.694 4.825 3.360 5.702 0.008 11 0 "[ . 1 . 2 .]" 1
126 1 8 TRP QB 1 11 LEU QD 4.300 . 5.590 3.116 2.160 4.152 . 0 0 "[ . 1 . 2 .]" 1
127 1 5 LEU QB 1 8 TRP QB 4.470 . 5.811 4.459 3.173 5.539 . 0 0 "[ . 1 . 2 .]" 1
128 1 5 LEU QD 1 8 TRP QB 4.470 . 5.811 4.325 2.987 5.391 . 0 0 "[ . 1 . 2 .]" 1
129 1 6 ASP QB 1 9 ALA HA 4.790 . 6.227 6.144 5.754 6.258 0.031 20 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 2
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.125
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0050
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 ASP 0.005 0.005 13 0 "[ . 1 . 2 .]"
1 9 ALA 0.005 0.005 13 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 6 ASP O 1 9 ALA H 2.150 . 2.800 2.276 1.855 2.592 . 0 0 "[ . 1 . 2 .]" 2
2 1 6 ASP O 1 9 ALA N 2.950 2.400 3.500 3.189 2.789 3.505 0.005 13 0 "[ . 1 . 2 .]" 2
stop_
save_
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