NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608782 |
5kwo   |
30140 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kwo
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 203
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 32.419
_Distance_constraint_stats_list.Viol_max 0.066
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0184
_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 CYS 0.022 0.018 2 0 "[ . 1 . 2]"
1 2 GLN 0.058 0.027 19 0 "[ . 1 . 2]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TRP 1.074 0.066 1 0 "[ . 1 . 2]"
1 5 ARG 0.028 0.028 4 0 "[ . 1 . 2]"
1 7 VAL 0.109 0.029 13 0 "[ . 1 . 2]"
1 8 SER 0.035 0.035 11 0 "[ . 1 . 2]"
1 9 PRO 0.035 0.035 11 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.004 0.002 12 0 "[ . 1 . 2]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 TYR 0.076 0.031 14 0 "[ . 1 . 2]"
1 16 LYS 0.160 0.031 14 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLU 0.142 0.045 3 0 "[ . 1 . 2]"
1 19 TYR 0.205 0.045 3 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 VAL 0.862 0.066 1 0 "[ . 1 . 2]"
1 23 ARG 0.116 0.051 12 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLU 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 3 THR HA 1 4 TRP H 2.605 . 3.410 2.134 2.074 2.206 . 0 0 "[ . 1 . 2]" 1
2 1 3 THR MG 1 4 TRP H 3.050 . 4.300 3.006 2.519 3.823 . 0 0 "[ . 1 . 2]" 1
3 1 4 TRP HB2 1 5 ARG H 3.185 . 4.570 4.174 3.820 4.329 . 0 0 "[ . 1 . 2]" 1
4 1 4 TRP H 1 5 ARG H 3.460 . 5.120 4.296 4.005 4.512 . 0 0 "[ . 1 . 2]" 1
5 1 4 TRP H 1 25 THR H 3.650 . 5.500 4.200 3.214 5.210 . 0 0 "[ . 1 . 2]" 1
6 1 4 TRP HA 1 5 ARG H 2.630 . 3.460 2.165 2.077 2.261 . 0 0 "[ . 1 . 2]" 1
7 1 24 CYS HA 1 25 THR H 2.570 . 3.340 2.263 2.103 2.506 . 0 0 "[ . 1 . 2]" 1
8 1 24 CYS HB3 1 25 THR H 3.225 . 4.650 3.545 2.403 4.398 . 0 0 "[ . 1 . 2]" 1
9 1 24 CYS HB2 1 25 THR H 3.225 . 4.650 4.015 3.396 4.397 . 0 0 "[ . 1 . 2]" 1
10 1 23 ARG HA 1 24 CYS H 2.575 . 3.350 2.182 2.073 2.338 . 0 0 "[ . 1 . 2]" 1
11 1 22 VAL MG1 1 23 ARG H 3.145 . 4.490 3.751 3.456 3.937 . 0 0 "[ . 1 . 2]" 1
12 1 22 VAL MG2 1 23 ARG H 3.145 . 4.490 3.670 3.391 4.034 . 0 0 "[ . 1 . 2]" 1
13 1 22 VAL HB 1 23 ARG H 2.920 . 4.040 2.732 2.391 3.220 . 0 0 "[ . 1 . 2]" 1
14 1 22 VAL HA 1 23 ARG H 2.505 . 3.210 2.256 2.096 2.385 . 0 0 "[ . 1 . 2]" 1
15 1 14 LYS H 1 15 TYR H 2.705 . 3.610 2.760 2.582 2.945 . 0 0 "[ . 1 . 2]" 1
16 1 15 TYR HA 1 15 TYR QD 2.730 . 3.660 2.153 2.044 2.626 . 0 0 "[ . 1 . 2]" 1
17 1 15 TYR HA 1 15 TYR QE 3.350 . 4.900 4.416 4.330 4.517 . 0 0 "[ . 1 . 2]" 1
18 1 7 VAL HB 1 8 SER H 2.595 . 3.390 2.608 2.244 2.920 . 0 0 "[ . 1 . 2]" 1
19 1 10 GLU H 1 11 GLU H 2.630 . 3.460 2.720 2.572 2.870 . 0 0 "[ . 1 . 2]" 1
20 1 2 GLN HA 1 3 THR H 2.345 . 2.890 2.247 2.097 2.546 . 0 0 "[ . 1 . 2]" 1
21 1 1 CYS HB2 1 2 GLN H 3.415 . 5.030 4.149 3.689 4.422 . 0 0 "[ . 1 . 2]" 1
22 1 1 CYS HB3 1 2 GLN H 3.415 . 5.030 3.275 2.594 3.858 . 0 0 "[ . 1 . 2]" 1
23 1 4 TRP HA 1 4 TRP HD1 3.245 . 4.690 4.419 4.200 4.594 . 0 0 "[ . 1 . 2]" 1
24 1 4 TRP HA 1 4 TRP HE3 2.985 . 4.170 2.822 2.456 3.138 . 0 0 "[ . 1 . 2]" 1
25 1 4 TRP HE3 1 5 ARG H 3.440 . 5.080 4.092 3.634 4.701 . 0 0 "[ . 1 . 2]" 1
26 1 8 SER HA 1 9 PRO HD2 2.745 . 3.690 2.645 2.121 2.973 . 0 0 "[ . 1 . 2]" 1
27 1 8 SER HA 1 9 PRO HD3 2.745 . 3.690 2.207 2.042 2.738 . 0 0 "[ . 1 . 2]" 1
28 1 13 ARG H 1 14 LYS H 2.895 . 3.990 2.645 2.545 2.859 . 0 0 "[ . 1 . 2]" 1
29 1 13 ARG HB2 1 14 LYS H 3.070 . 4.340 3.515 2.343 3.991 . 0 0 "[ . 1 . 2]" 1
30 1 13 ARG HB3 1 14 LYS H 3.070 . 4.340 3.053 2.206 4.148 . 0 0 "[ . 1 . 2]" 1
31 1 15 TYR H 1 15 TYR QD 3.140 . 4.480 3.187 2.795 3.310 . 0 0 "[ . 1 . 2]" 1
32 1 7 VAL MG2 1 15 TYR QD 3.200 . 4.600 2.912 2.449 3.661 . 0 0 "[ . 1 . 2]" 1
33 1 7 VAL MG2 1 15 TYR QE 3.325 . 4.850 3.144 2.200 4.480 . 0 0 "[ . 1 . 2]" 1
34 1 15 TYR H 1 16 LYS H 2.730 . 3.660 2.647 2.563 2.733 . 0 0 "[ . 1 . 2]" 1
35 1 16 LYS H 1 17 GLU H 2.730 . 3.660 2.686 2.497 2.798 . 0 0 "[ . 1 . 2]" 1
36 1 16 LYS HB2 1 17 GLU H 3.110 . 4.420 2.623 2.163 3.118 . 0 0 "[ . 1 . 2]" 1
37 1 16 LYS HB3 1 17 GLU H 3.110 . 4.420 3.564 3.365 3.930 . 0 0 "[ . 1 . 2]" 1
38 1 19 TYR H 1 19 TYR QD 2.925 . 4.050 2.835 2.104 3.261 . 0 0 "[ . 1 . 2]" 1
39 1 19 TYR H 1 19 TYR HB2 2.805 . 3.810 2.513 2.408 2.608 . 0 0 "[ . 1 . 2]" 1
40 1 23 ARG HB2 1 24 CYS H 3.440 . 5.080 4.190 3.824 4.455 . 0 0 "[ . 1 . 2]" 1
41 1 23 ARG HB3 1 24 CYS H 3.440 . 5.080 3.579 2.757 4.339 . 0 0 "[ . 1 . 2]" 1
42 1 25 THR MG 1 26 GLU H 3.200 . 4.600 3.525 2.638 4.278 . 0 0 "[ . 1 . 2]" 1
43 1 25 THR HA 1 26 GLU H 2.580 . 3.360 2.179 2.068 2.439 . 0 0 "[ . 1 . 2]" 1
44 1 18 GLU H 1 19 TYR H 2.630 . 3.460 2.650 2.471 2.837 . 0 0 "[ . 1 . 2]" 1
45 1 12 CYS HB3 1 13 ARG H 2.795 . 3.790 2.430 2.229 2.763 . 0 0 "[ . 1 . 2]" 1
46 1 12 CYS HB2 1 13 ARG H 3.120 . 4.440 3.802 3.641 3.992 . 0 0 "[ . 1 . 2]" 1
47 1 12 CYS H 1 12 CYS HB2 2.765 . 3.730 2.497 2.352 2.667 . 0 0 "[ . 1 . 2]" 1
48 1 12 CYS H 1 12 CYS HB3 2.840 . 3.880 2.528 2.365 2.629 . 0 0 "[ . 1 . 2]" 1
49 1 1 CYS HA 1 2 GLN H 2.625 . 3.450 2.223 2.127 2.423 . 0 0 "[ . 1 . 2]" 1
50 1 3 THR HA 1 3 THR MG 2.725 . 3.650 2.448 2.286 3.252 . 0 0 "[ . 1 . 2]" 1
51 1 3 THR H 1 3 THR MG 3.035 . 4.270 3.662 2.096 3.910 . 0 0 "[ . 1 . 2]" 1
52 1 3 THR H 1 3 THR HB 2.640 . 3.480 2.652 2.464 3.097 . 0 0 "[ . 1 . 2]" 1
53 1 4 TRP H 1 4 TRP HB3 2.910 . 4.020 3.687 3.589 3.800 . 0 0 "[ . 1 . 2]" 1
54 1 4 TRP HB2 1 4 TRP HE3 2.975 . 4.150 4.158 4.102 4.186 0.036 16 0 "[ . 1 . 2]" 1
55 1 4 TRP HB3 1 4 TRP HE3 2.840 . 3.880 2.694 2.562 2.843 . 0 0 "[ . 1 . 2]" 1
56 1 19 TYR QD 1 22 VAL MG1 3.090 . 4.380 2.662 2.136 3.397 . 0 0 "[ . 1 . 2]" 1
57 1 4 TRP HD1 1 22 VAL MG1 2.995 . 4.190 3.763 3.588 4.090 . 0 0 "[ . 1 . 2]" 1
58 1 4 TRP HZ2 1 22 VAL MG1 3.220 . 4.640 3.158 2.791 3.431 . 0 0 "[ . 1 . 2]" 1
59 1 19 TYR QE 1 22 VAL MG1 3.590 . 5.380 4.241 3.881 4.659 . 0 0 "[ . 1 . 2]" 1
60 1 19 TYR QD 1 22 VAL MG2 3.090 . 4.380 3.475 2.848 4.042 . 0 0 "[ . 1 . 2]" 1
61 1 4 TRP HE3 1 7 VAL MG2 3.255 . 4.710 4.385 3.784 4.739 0.029 13 0 "[ . 1 . 2]" 1
62 1 19 TYR QE 1 22 VAL MG2 3.590 . 5.380 5.131 4.608 5.414 0.034 7 0 "[ . 1 . 2]" 1
63 1 7 VAL HA 1 7 VAL MG2 2.905 . 4.010 3.225 3.202 3.242 . 0 0 "[ . 1 . 2]" 1
64 1 7 VAL H 1 7 VAL MG1 2.825 . 3.850 2.815 2.305 3.052 . 0 0 "[ . 1 . 2]" 1
65 1 7 VAL H 1 7 VAL MG2 2.540 . 3.280 2.116 1.981 2.301 . 0 0 "[ . 1 . 2]" 1
66 1 7 VAL H 1 7 VAL HB 2.970 . 4.140 3.762 3.673 3.853 . 0 0 "[ . 1 . 2]" 1
67 1 5 ARG HA 1 7 VAL H 3.340 . 4.880 3.974 3.436 4.526 . 0 0 "[ . 1 . 2]" 1
68 1 18 GLU HB2 1 19 TYR H 3.035 . 4.270 3.703 2.667 4.170 . 0 0 "[ . 1 . 2]" 1
69 1 18 GLU HG2 1 19 TYR H 3.350 . 4.900 4.326 3.427 4.904 0.004 18 0 "[ . 1 . 2]" 1
70 1 18 GLU HG3 1 19 TYR H 3.350 . 4.900 3.990 3.334 4.902 0.002 13 0 "[ . 1 . 2]" 1
71 1 18 GLU HB3 1 19 TYR H 3.035 . 4.270 2.517 2.161 3.815 . 0 0 "[ . 1 . 2]" 1
72 1 19 TYR H 1 19 TYR HB3 2.805 . 3.810 3.671 3.624 3.746 . 0 0 "[ . 1 . 2]" 1
73 1 11 GLU H 1 11 GLU HB2 2.960 . 4.120 2.467 2.317 2.567 . 0 0 "[ . 1 . 2]" 1
74 1 11 GLU H 1 11 GLU HB3 2.960 . 4.120 3.541 2.567 3.623 . 0 0 "[ . 1 . 2]" 1
75 1 11 GLU HA 1 14 LYS H 3.190 . 4.580 3.486 3.196 3.788 . 0 0 "[ . 1 . 2]" 1
76 1 13 ARG H 1 13 ARG HB2 2.830 . 3.860 2.667 2.170 3.670 . 0 0 "[ . 1 . 2]" 1
77 1 13 ARG H 1 13 ARG HB3 2.830 . 3.860 2.844 2.420 3.620 . 0 0 "[ . 1 . 2]" 1
78 1 14 LYS H 1 14 LYS HB2 2.755 . 3.710 2.531 2.389 2.643 . 0 0 "[ . 1 . 2]" 1
79 1 14 LYS H 1 14 LYS HB3 2.755 . 3.710 2.874 2.172 3.627 . 0 0 "[ . 1 . 2]" 1
80 1 15 TYR QD 1 19 TYR QD 3.225 . 4.650 3.444 3.052 4.076 . 0 0 "[ . 1 . 2]" 1
81 1 16 LYS HA 1 16 LYS HG2 3.000 . 4.200 2.558 2.442 2.667 . 0 0 "[ . 1 . 2]" 1
82 1 13 ARG HA 1 16 LYS H 2.990 . 4.180 3.425 3.006 3.758 . 0 0 "[ . 1 . 2]" 1
83 1 4 TRP HZ2 1 22 VAL HB 3.240 . 4.680 4.624 4.248 4.701 0.021 11 0 "[ . 1 . 2]" 1
84 1 4 TRP HD1 1 22 VAL HB 2.965 . 4.130 2.414 2.199 2.700 . 0 0 "[ . 1 . 2]" 1
85 1 2 GLN H 1 22 VAL HA 3.095 . 4.390 2.839 2.159 3.314 . 0 0 "[ . 1 . 2]" 1
86 1 21 CYS H 1 21 CYS HB2 2.750 . 3.700 2.726 2.578 2.860 . 0 0 "[ . 1 . 2]" 1
87 1 21 CYS H 1 21 CYS HB3 2.750 . 3.700 2.449 2.318 2.574 . 0 0 "[ . 1 . 2]" 1
88 1 22 VAL HA 1 22 VAL MG1 2.855 . 3.910 2.390 2.313 2.466 . 0 0 "[ . 1 . 2]" 1
89 1 7 VAL MG1 1 8 SER H 3.070 . 4.340 3.716 3.606 3.803 . 0 0 "[ . 1 . 2]" 1
90 1 22 VAL H 1 22 VAL MG1 3.135 . 4.470 3.178 2.909 3.340 . 0 0 "[ . 1 . 2]" 1
91 1 22 VAL H 1 22 VAL MG2 3.135 . 4.470 2.410 2.344 2.468 . 0 0 "[ . 1 . 2]" 1
92 1 22 VAL H 1 22 VAL HB 2.910 . 4.020 3.900 3.872 3.930 . 0 0 "[ . 1 . 2]" 1
93 1 4 TRP HB3 1 7 VAL MG2 2.710 . 3.620 2.452 2.177 2.748 . 0 0 "[ . 1 . 2]" 1
94 1 7 VAL MG1 1 12 CYS HB2 3.375 . 4.950 4.724 4.302 4.952 0.002 12 0 "[ . 1 . 2]" 1
95 1 7 VAL MG2 1 12 CYS HB2 2.680 . 3.560 2.158 1.952 2.530 . 0 0 "[ . 1 . 2]" 1
96 1 4 TRP HB2 1 7 VAL MG1 2.735 . 3.670 3.371 3.018 3.674 0.004 1 0 "[ . 1 . 2]" 1
97 1 7 VAL MG2 1 12 CYS HB3 3.295 . 4.790 3.643 3.330 4.043 . 0 0 "[ . 1 . 2]" 1
98 1 4 TRP HB2 1 7 VAL MG2 2.875 . 3.950 2.644 2.210 3.032 . 0 0 "[ . 1 . 2]" 1
99 1 23 ARG H 1 23 ARG HB2 2.955 . 4.110 2.678 2.426 3.270 . 0 0 "[ . 1 . 2]" 1
100 1 23 ARG H 1 23 ARG HB3 2.955 . 4.110 3.376 2.445 3.836 . 0 0 "[ . 1 . 2]" 1
101 1 23 ARG H 1 23 ARG HG2 3.255 . 4.710 3.915 2.723 4.761 0.051 12 0 "[ . 1 . 2]" 1
102 1 23 ARG H 1 23 ARG HG3 3.255 . 4.710 3.539 2.404 4.690 . 0 0 "[ . 1 . 2]" 1
103 1 1 CYS HB2 1 23 ARG H 3.650 . 5.500 4.749 4.085 5.518 0.018 2 0 "[ . 1 . 2]" 1
104 1 1 CYS HB3 1 23 ARG H 3.650 . 5.500 3.816 3.055 4.335 . 0 0 "[ . 1 . 2]" 1
105 1 3 THR HA 1 23 ARG H 2.790 . 3.780 2.621 2.251 2.994 . 0 0 "[ . 1 . 2]" 1
106 1 25 THR HA 1 25 THR MG 2.735 . 3.670 2.596 2.257 3.244 . 0 0 "[ . 1 . 2]" 1
107 1 25 THR H 1 25 THR MG 2.855 . 3.910 3.147 1.958 3.871 . 0 0 "[ . 1 . 2]" 1
108 1 5 ARG H 1 7 VAL MG2 3.275 . 4.750 4.318 3.893 4.778 0.028 4 0 "[ . 1 . 2]" 1
109 1 26 GLU H 1 26 GLU HG2 3.640 . 5.480 4.018 2.039 5.363 . 0 0 "[ . 1 . 2]" 1
110 1 26 GLU H 1 26 GLU HG3 3.640 . 5.480 4.025 2.460 5.111 . 0 0 "[ . 1 . 2]" 1
111 1 16 LYS HA 1 22 VAL MG1 2.885 . 3.970 3.748 3.232 3.995 0.025 17 0 "[ . 1 . 2]" 1
112 1 16 LYS HA 1 22 VAL MG2 2.885 . 3.970 2.052 1.879 2.375 . 0 0 "[ . 1 . 2]" 1
113 1 9 PRO HA 1 12 CYS HB2 2.985 . 4.170 3.292 2.777 3.756 . 0 0 "[ . 1 . 2]" 1
114 1 9 PRO HA 1 12 CYS HB3 2.875 . 3.950 2.512 2.181 2.860 . 0 0 "[ . 1 . 2]" 1
115 1 4 TRP H 1 4 TRP HE3 3.650 . 5.500 5.124 4.829 5.414 . 0 0 "[ . 1 . 2]" 1
116 1 4 TRP H 1 4 TRP HD1 3.295 . 4.790 2.924 2.474 3.503 . 0 0 "[ . 1 . 2]" 1
117 1 7 VAL MG2 1 12 CYS H 3.510 . 5.220 3.260 2.826 3.631 . 0 0 "[ . 1 . 2]" 1
118 1 12 CYS HA 1 15 TYR QD 3.120 . 4.440 2.529 2.095 3.484 . 0 0 "[ . 1 . 2]" 1
119 1 15 TYR QD 1 19 TYR QE 2.905 . 4.010 2.300 2.034 3.348 . 0 0 "[ . 1 . 2]" 1
120 1 4 TRP HB3 1 4 TRP HD1 2.815 . 3.830 3.737 3.651 3.803 . 0 0 "[ . 1 . 2]" 1
121 1 4 TRP HB3 1 4 TRP HZ3 3.515 . 5.230 5.061 4.940 5.194 . 0 0 "[ . 1 . 2]" 1
122 1 4 TRP HE3 1 7 VAL MG1 2.745 . 3.690 2.836 2.307 3.357 . 0 0 "[ . 1 . 2]" 1
123 1 4 TRP HZ2 1 22 VAL MG2 3.220 . 4.640 4.592 4.091 4.706 0.066 1 0 "[ . 1 . 2]" 1
124 1 4 TRP HD1 1 22 VAL MG2 2.995 . 4.190 2.929 2.475 3.437 . 0 0 "[ . 1 . 2]" 1
125 1 7 VAL MG1 1 15 TYR QD 3.035 . 4.270 3.399 2.968 3.839 . 0 0 "[ . 1 . 2]" 1
126 1 2 GLN HB2 1 4 TRP HD1 3.570 . 5.340 4.578 3.993 4.978 . 0 0 "[ . 1 . 2]" 1
127 1 2 GLN HB2 1 4 TRP HZ2 3.215 . 4.630 3.414 2.923 3.951 . 0 0 "[ . 1 . 2]" 1
128 1 18 GLU HG2 1 19 TYR QD 3.435 . 5.070 4.222 3.517 5.111 0.041 5 0 "[ . 1 . 2]" 1
129 1 18 GLU HG3 1 19 TYR QD 3.435 . 5.070 4.124 3.249 5.115 0.045 3 0 "[ . 1 . 2]" 1
130 1 2 GLN HB3 1 4 TRP HD1 3.570 . 5.340 4.972 4.412 5.332 . 0 0 "[ . 1 . 2]" 1
131 1 2 GLN HB3 1 4 TRP HZ2 3.215 . 4.630 3.818 3.076 4.527 . 0 0 "[ . 1 . 2]" 1
132 1 15 TYR HA 1 19 TYR QD 2.860 . 3.920 2.671 2.135 3.172 . 0 0 "[ . 1 . 2]" 1
133 1 15 TYR HA 1 19 TYR QE 3.260 . 4.720 3.157 2.597 3.696 . 0 0 "[ . 1 . 2]" 1
134 1 19 TYR HA 1 19 TYR QD 2.695 . 3.590 2.653 2.243 3.155 . 0 0 "[ . 1 . 2]" 1
135 1 7 VAL HA 1 7 VAL MG1 2.650 . 3.500 2.356 2.271 2.418 . 0 0 "[ . 1 . 2]" 1
136 1 7 VAL MG1 1 15 TYR QE 2.805 . 3.810 2.309 1.930 3.224 . 0 0 "[ . 1 . 2]" 1
137 1 16 LYS HA 1 16 LYS HG3 3.000 . 4.200 3.016 2.833 3.222 . 0 0 "[ . 1 . 2]" 1
138 1 22 VAL HA 1 22 VAL MG2 2.855 . 3.910 3.233 3.210 3.258 . 0 0 "[ . 1 . 2]" 1
139 1 4 TRP HB3 1 7 VAL MG1 2.600 . 3.400 2.092 1.894 2.472 . 0 0 "[ . 1 . 2]" 1
140 1 1 CYS QB 1 2 GLN H 3.095 . 4.390 3.153 2.546 3.627 . 0 0 "[ . 1 . 2]" 1
141 1 1 CYS QB 1 22 VAL HA 3.075 . 4.350 2.560 2.106 3.221 . 0 0 "[ . 1 . 2]" 1
142 1 2 GLN H 1 2 GLN QB 2.720 . 3.640 2.461 2.357 2.598 . 0 0 "[ . 1 . 2]" 1
143 1 2 GLN H 1 2 GLN QG 3.170 . 4.540 2.885 2.223 3.448 . 0 0 "[ . 1 . 2]" 1
144 1 2 GLN H 1 22 VAL QG 3.365 . 4.930 2.435 1.902 2.930 . 0 0 "[ . 1 . 2]" 1
145 1 2 GLN QB 1 4 TRP HD1 3.150 . 4.500 4.222 3.712 4.524 0.024 11 0 "[ . 1 . 2]" 1
146 1 2 GLN QG 1 4 TRP HH2 3.365 . 4.930 4.195 3.336 4.957 0.027 19 0 "[ . 1 . 2]" 1
147 1 4 TRP HE1 1 15 TYR QB 3.465 . 5.130 2.550 2.324 2.886 . 0 0 "[ . 1 . 2]" 1
148 1 4 TRP HE1 1 22 VAL QG 3.250 . 4.700 1.858 1.769 1.988 0.031 1 0 "[ . 1 . 2]" 1
149 1 4 TRP HZ2 1 15 TYR QB 3.220 . 4.640 3.389 2.925 3.928 . 0 0 "[ . 1 . 2]" 1
150 1 4 TRP HZ2 1 22 VAL QG 2.835 . 3.870 3.104 2.747 3.348 . 0 0 "[ . 1 . 2]" 1
151 1 5 ARG H 1 5 ARG QB 2.740 . 3.680 2.548 2.395 2.698 . 0 0 "[ . 1 . 2]" 1
152 1 5 ARG H 1 5 ARG QG 3.145 . 4.490 2.916 2.526 3.899 . 0 0 "[ . 1 . 2]" 1
153 1 5 ARG QB 1 5 ARG QD 2.515 . 3.230 2.289 2.065 2.753 . 0 0 "[ . 1 . 2]" 1
154 1 5 ARG QB 1 5 ARG QH1 3.180 . 4.560 3.901 2.693 4.479 . 0 0 "[ . 1 . 2]" 1
155 1 5 ARG QG 1 5 ARG QH1 2.960 . 4.120 3.791 3.462 3.949 . 0 0 "[ . 1 . 2]" 1
156 1 8 SER H 1 8 SER QB 2.530 . 3.260 2.522 2.204 2.712 . 0 0 "[ . 1 . 2]" 1
157 1 8 SER HA 1 9 PRO QD 2.495 . 3.190 2.061 1.940 2.173 . 0 0 "[ . 1 . 2]" 1
158 1 8 SER QB 1 9 PRO QD 2.600 . 3.400 2.403 2.022 3.435 0.035 11 0 "[ . 1 . 2]" 1
159 1 9 PRO QG 1 10 GLU H 3.080 . 4.360 3.632 2.373 3.988 . 0 0 "[ . 1 . 2]" 1
160 1 10 GLU H 1 10 GLU QB 2.505 . 3.210 2.379 2.153 2.559 . 0 0 "[ . 1 . 2]" 1
161 1 10 GLU H 1 10 GLU QG 3.140 . 4.480 3.146 2.130 4.000 . 0 0 "[ . 1 . 2]" 1
162 1 11 GLU H 1 11 GLU QB 2.605 . 3.410 2.419 2.168 2.516 . 0 0 "[ . 1 . 2]" 1
163 1 11 GLU HA 1 14 LYS QB 2.685 . 3.570 2.470 2.075 3.122 . 0 0 "[ . 1 . 2]" 1
164 1 13 ARG H 1 13 ARG QB 2.480 . 3.160 2.350 2.088 2.688 . 0 0 "[ . 1 . 2]" 1
165 1 13 ARG HA 1 13 ARG QG 2.725 . 3.650 2.745 2.348 3.359 . 0 0 "[ . 1 . 2]" 1
166 1 13 ARG HA 1 16 LYS QB 2.910 . 4.020 2.573 2.063 2.861 . 0 0 "[ . 1 . 2]" 1
167 1 13 ARG HA 1 16 LYS QD 2.975 . 4.150 2.576 2.047 3.268 . 0 0 "[ . 1 . 2]" 1
168 1 13 ARG QB 1 13 ARG QD 2.555 . 3.310 2.338 2.105 2.767 . 0 0 "[ . 1 . 2]" 1
169 1 13 ARG QB 1 14 LYS H 2.780 . 3.760 2.676 2.179 3.584 . 0 0 "[ . 1 . 2]" 1
170 1 14 LYS H 1 14 LYS QB 2.475 . 3.150 2.289 2.058 2.547 . 0 0 "[ . 1 . 2]" 1
171 1 14 LYS H 1 14 LYS QG 3.215 . 4.630 3.274 2.001 4.036 . 0 0 "[ . 1 . 2]" 1
172 1 14 LYS QB 1 15 TYR H 2.590 . 3.380 2.559 2.178 2.861 . 0 0 "[ . 1 . 2]" 1
173 1 14 LYS QB 1 15 TYR QD 3.240 . 4.680 4.002 3.529 4.640 . 0 0 "[ . 1 . 2]" 1
174 1 15 TYR QB 1 16 LYS H 2.740 . 3.680 2.605 2.440 2.821 . 0 0 "[ . 1 . 2]" 1
175 1 15 TYR QB 1 19 TYR QE 3.040 . 4.280 3.307 2.719 3.991 . 0 0 "[ . 1 . 2]" 1
176 1 15 TYR QD 1 16 LYS QG 3.430 . 5.060 4.887 4.626 5.091 0.031 14 0 "[ . 1 . 2]" 1
177 1 15 TYR QD 1 22 VAL QG 3.415 . 5.030 3.966 3.209 4.307 . 0 0 "[ . 1 . 2]" 1
178 1 16 LYS H 1 16 LYS QB 2.500 . 3.200 2.440 2.340 2.605 . 0 0 "[ . 1 . 2]" 1
179 1 16 LYS H 1 16 LYS QG 2.710 . 3.620 2.317 2.124 2.461 . 0 0 "[ . 1 . 2]" 1
180 1 16 LYS HA 1 16 LYS QG 2.745 . 3.690 2.424 2.325 2.545 . 0 0 "[ . 1 . 2]" 1
181 1 16 LYS HA 1 22 VAL QG 2.585 . 3.370 2.039 1.871 2.318 . 0 0 "[ . 1 . 2]" 1
182 1 16 LYS QB 1 17 GLU H 2.840 . 3.880 2.558 2.139 3.005 . 0 0 "[ . 1 . 2]" 1
183 1 17 GLU H 1 17 GLU QB 2.700 . 3.600 2.302 2.160 2.790 . 0 0 "[ . 1 . 2]" 1
184 1 17 GLU H 1 17 GLU QG 2.975 . 4.150 3.395 2.020 4.056 . 0 0 "[ . 1 . 2]" 1
185 1 18 GLU QB 1 19 TYR H 2.735 . 3.670 2.427 2.142 2.910 . 0 0 "[ . 1 . 2]" 1
186 1 18 GLU QB 1 19 TYR QD 3.030 . 4.260 3.102 2.251 3.815 . 0 0 "[ . 1 . 2]" 1
187 1 18 GLU QB 1 19 TYR QE 3.175 . 4.550 3.642 2.976 4.246 . 0 0 "[ . 1 . 2]" 1
188 1 18 GLU QG 1 19 TYR H 3.055 . 4.310 3.583 3.216 3.969 . 0 0 "[ . 1 . 2]" 1
189 1 18 GLU QG 1 19 TYR QD 3.130 . 4.460 3.579 3.130 4.026 . 0 0 "[ . 1 . 2]" 1
190 1 18 GLU QG 1 19 TYR QE 3.050 . 4.300 3.584 2.942 4.324 0.024 5 0 "[ . 1 . 2]" 1
191 1 19 TYR H 1 19 TYR QB 2.505 . 3.210 2.472 2.375 2.562 . 0 0 "[ . 1 . 2]" 1
192 1 19 TYR QB 1 22 VAL QG 2.630 . 3.460 1.979 1.814 2.261 . 0 0 "[ . 1 . 2]" 1
193 1 19 TYR QD 1 22 VAL QG 2.805 . 3.810 2.565 2.116 3.231 . 0 0 "[ . 1 . 2]" 1
194 1 19 TYR QE 1 22 VAL QG 3.155 . 4.510 4.045 3.694 4.394 . 0 0 "[ . 1 . 2]" 1
195 1 22 VAL H 1 22 VAL QG 2.590 . 3.380 2.340 2.283 2.396 . 0 0 "[ . 1 . 2]" 1
196 1 22 VAL QG 1 23 ARG H 2.770 . 3.740 3.299 3.125 3.521 . 0 0 "[ . 1 . 2]" 1
197 1 23 ARG H 1 23 ARG QB 2.615 . 3.430 2.495 2.270 2.711 . 0 0 "[ . 1 . 2]" 1
198 1 23 ARG QB 1 23 ARG QD 2.545 . 3.290 2.333 2.114 2.831 . 0 0 "[ . 1 . 2]" 1
199 1 23 ARG QB 1 24 CYS H 3.115 . 4.430 3.361 2.698 3.881 . 0 0 "[ . 1 . 2]" 1
200 1 24 CYS H 1 24 CYS QB 2.715 . 3.630 2.507 2.265 2.720 . 0 0 "[ . 1 . 2]" 1
201 1 24 CYS QB 1 25 THR H 2.940 . 4.080 3.292 2.356 3.918 . 0 0 "[ . 1 . 2]" 1
202 1 26 GLU H 1 26 GLU QB 2.695 . 3.590 2.586 2.243 3.372 . 0 0 "[ . 1 . 2]" 1
203 1 26 GLU H 1 26 GLU QG 3.270 . 4.740 3.421 2.026 4.430 . 0 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 18
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 29.838
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0276
_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 2 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.193 0.056 16 0 "[ . 1 . 2]"
1 10 GLU 0.387 0.070 18 0 "[ . 1 . 2]"
1 11 GLU 0.068 0.064 1 0 "[ . 1 . 2]"
1 12 CYS 0.200 0.062 6 0 "[ . 1 . 2]"
1 13 ARG 0.464 0.064 15 0 "[ . 1 . 2]"
1 14 LYS 0.720 0.070 18 0 "[ . 1 . 2]"
1 15 TYR 0.108 0.064 1 0 "[ . 1 . 2]"
1 16 LYS 0.200 0.062 6 0 "[ . 1 . 2]"
1 17 GLU 0.271 0.064 15 0 "[ . 1 . 2]"
1 18 GLU 0.333 0.061 13 0 "[ . 1 . 2]"
1 19 TYR 0.040 0.040 4 0 "[ . 1 . 2]"
1 23 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 4 TRP H 1 23 ARG O 0.000 . 2.000 1.786 1.687 1.984 . 0 0 "[ . 1 . 2]" 2
2 1 4 TRP N 1 23 ARG O 0.000 . 3.000 2.735 2.662 2.856 . 0 0 "[ . 1 . 2]" 2
3 1 9 PRO O 1 13 ARG H 0.000 . 2.000 1.933 1.823 2.056 0.056 16 0 "[ . 1 . 2]" 2
4 1 9 PRO O 1 13 ARG N 0.000 . 3.000 2.876 2.719 3.030 0.030 16 0 "[ . 1 . 2]" 2
5 1 11 GLU O 1 15 TYR H 0.000 . 2.000 1.844 1.749 2.064 0.064 1 0 "[ . 1 . 2]" 2
6 1 11 GLU O 1 15 TYR N 0.000 . 3.000 2.790 2.690 3.004 0.004 1 0 "[ . 1 . 2]" 2
7 1 12 CYS O 1 16 LYS H 0.000 . 2.000 1.960 1.841 2.062 0.062 6 0 "[ . 1 . 2]" 2
8 1 12 CYS O 1 16 LYS N 0.000 . 3.000 2.900 2.766 3.002 0.002 6 0 "[ . 1 . 2]" 2
9 1 13 ARG O 1 17 GLU H 0.000 . 2.000 1.935 1.755 2.064 0.064 15 0 "[ . 1 . 2]" 2
10 1 13 ARG O 1 17 GLU N 0.000 . 3.000 2.852 2.722 3.008 0.008 14 0 "[ . 1 . 2]" 2
11 1 14 LYS O 1 18 GLU H 0.000 . 2.000 1.956 1.742 2.061 0.061 13 0 "[ . 1 . 2]" 2
12 1 14 LYS O 1 18 GLU N 0.000 . 3.000 2.825 2.705 2.959 . 0 0 "[ . 1 . 2]" 2
13 1 15 TYR O 1 19 TYR H 0.000 . 2.000 1.892 1.748 2.040 0.040 4 0 "[ . 1 . 2]" 2
14 1 15 TYR O 1 19 TYR N 0.000 . 3.000 2.833 2.719 2.925 . 0 0 "[ . 1 . 2]" 2
15 1 2 GLN O 1 23 ARG H 0.000 . 2.000 1.751 1.681 1.946 . 0 0 "[ . 1 . 2]" 2
16 1 2 GLN O 1 23 ARG N 0.000 . 3.000 2.713 2.659 2.861 . 0 0 "[ . 1 . 2]" 2
17 1 10 GLU O 1 14 LYS H 0.000 . 2.000 1.993 1.835 2.070 0.070 18 0 "[ . 1 . 2]" 2
18 1 10 GLU O 1 14 LYS N 0.000 . 3.000 2.924 2.799 3.014 0.014 10 0 "[ . 1 . 2]" 2
stop_
save_
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