NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633354 |
6mjd   |
30519 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mjd
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 168
_Distance_constraint_stats_list.Viol_count 172
_Distance_constraint_stats_list.Viol_total 147.067
_Distance_constraint_stats_list.Viol_max 0.160
_Distance_constraint_stats_list.Viol_rms 0.0118
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0428
_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 ARG 0.387 0.078 11 0 "[ . 1 . 2]"
1 2 ASP 0.439 0.160 18 0 "[ . 1 . 2]"
1 3 CYS 0.721 0.078 11 0 "[ . 1 . 2]"
1 4 CYS 0.623 0.095 1 0 "[ . 1 . 2]"
1 5 THR 2.115 0.160 18 0 "[ . 1 . 2]"
1 6 HYP 1.841 0.122 14 0 "[ . 1 . 2]"
1 7 HYP 1.194 0.129 13 0 "[ . 1 . 2]"
1 8 LYS 3.195 0.129 13 0 "[ . 1 . 2]"
1 9 LYS 0.602 0.082 15 0 "[ . 1 . 2]"
1 10 CYS 0.206 0.044 20 0 "[ . 1 . 2]"
1 11 LYS 0.017 0.017 16 0 "[ . 1 . 2]"
1 12 ASP 0.017 0.017 16 0 "[ . 1 . 2]"
1 13 ARG 0.461 0.059 13 0 "[ . 1 . 2]"
1 14 ARG 0.093 0.042 6 0 "[ . 1 . 2]"
1 15 CYS 0.278 0.123 2 0 "[ . 1 . 2]"
1 16 LYS 0.757 0.066 17 0 "[ . 1 . 2]"
1 17 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.652 0.123 2 0 "[ . 1 . 2]"
1 19 LYS 0.021 0.019 3 0 "[ . 1 . 2]"
1 20 CYS 0.021 0.019 3 0 "[ . 1 . 2]"
1 21 CYS 0.264 0.066 17 0 "[ . 1 . 2]"
1 22 ALA 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 2 ASP HA 1 3 CYS H 2.560 . 3.320 2.082 1.954 2.274 . 0 0 "[ . 1 . 2]" 1
2 1 12 ASP HA 1 13 ARG H 2.370 . 2.940 2.206 2.111 2.297 . 0 0 "[ . 1 . 2]" 1
3 1 18 LEU HA 1 19 LYS H 2.330 . 2.860 2.141 2.070 2.227 . 0 0 "[ . 1 . 2]" 1
4 1 8 LYS HA 1 9 LYS H 2.370 . 2.940 2.122 1.978 2.368 . 0 0 "[ . 1 . 2]" 1
5 1 19 LYS HA 1 21 CYS H 3.005 . 4.210 3.520 3.187 3.910 . 0 0 "[ . 1 . 2]" 1
6 1 10 CYS HA 1 12 ASP H 3.200 . 4.600 3.532 3.049 4.148 . 0 0 "[ . 1 . 2]" 1
7 1 5 THR H 1 5 THR HB 2.530 . 3.260 2.574 2.399 2.673 . 0 0 "[ . 1 . 2]" 1
8 1 13 ARG HA 1 16 LYS H 3.305 . 4.810 3.330 3.001 3.528 . 0 0 "[ . 1 . 2]" 1
9 1 12 ASP HB2 1 13 ARG H 3.350 . 4.900 4.085 3.912 4.288 . 0 0 "[ . 1 . 2]" 1
10 1 12 ASP HB3 1 13 ARG H 3.350 . 4.900 3.858 3.705 4.051 . 0 0 "[ . 1 . 2]" 1
11 1 11 LYS H 1 11 LYS HB2 2.870 . 3.940 2.756 2.380 3.710 . 0 0 "[ . 1 . 2]" 1
12 1 19 LYS HB2 1 20 CYS H 3.145 . 4.490 3.610 2.829 4.282 . 0 0 "[ . 1 . 2]" 1
13 1 19 LYS HB3 1 20 CYS H 3.145 . 4.490 3.994 2.586 4.371 . 0 0 "[ . 1 . 2]" 1
14 1 11 LYS H 1 11 LYS HB3 2.870 . 3.940 3.070 2.379 3.851 . 0 0 "[ . 1 . 2]" 1
15 1 8 LYS H 1 8 LYS HG2 2.840 . 3.880 2.334 1.815 3.213 . 0 0 "[ . 1 . 2]" 1
16 1 8 LYS H 1 8 LYS HG3 2.555 . 3.310 2.366 1.951 2.512 . 0 0 "[ . 1 . 2]" 1
17 1 8 LYS H 1 8 LYS HB3 2.850 . 3.900 3.225 2.913 3.588 . 0 0 "[ . 1 . 2]" 1
18 1 8 LYS H 1 8 LYS HB2 2.850 . 3.900 3.335 2.493 3.680 . 0 0 "[ . 1 . 2]" 1
19 1 13 ARG H 1 13 ARG HB2 2.700 . 3.600 3.000 2.350 3.637 0.037 5 0 "[ . 1 . 2]" 1
20 1 13 ARG H 1 13 ARG HB3 2.700 . 3.600 3.137 2.498 3.618 0.018 19 0 "[ . 1 . 2]" 1
21 1 13 ARG H 1 13 ARG HG2 3.090 . 4.380 2.878 1.988 3.878 . 0 0 "[ . 1 . 2]" 1
22 1 13 ARG H 1 13 ARG HG3 3.090 . 4.380 2.850 2.031 3.820 . 0 0 "[ . 1 . 2]" 1
23 1 14 ARG H 1 14 ARG HG2 2.890 . 3.980 3.279 2.175 3.887 . 0 0 "[ . 1 . 2]" 1
24 1 14 ARG H 1 14 ARG HG3 2.890 . 3.980 2.753 2.155 3.883 . 0 0 "[ . 1 . 2]" 1
25 1 22 ALA H 1 22 ALA MB 2.510 . 3.220 2.368 2.227 2.816 . 0 0 "[ . 1 . 2]" 1
26 1 14 ARG HB2 1 14 ARG HE 3.650 . 5.500 3.411 2.088 4.588 . 0 0 "[ . 1 . 2]" 1
27 1 14 ARG HB3 1 14 ARG HE 3.650 . 5.500 3.595 2.283 4.525 . 0 0 "[ . 1 . 2]" 1
28 1 18 LEU HB2 1 21 CYS H 3.185 . 4.570 3.264 2.824 3.656 . 0 0 "[ . 1 . 2]" 1
29 1 12 ASP H 1 12 ASP HB3 2.550 . 3.300 2.580 2.427 2.670 . 0 0 "[ . 1 . 2]" 1
30 1 20 CYS HB3 1 21 CYS H 3.565 . 5.330 3.790 2.985 4.471 . 0 0 "[ . 1 . 2]" 1
31 1 12 ASP H 1 12 ASP HB2 2.550 . 3.300 2.692 2.470 2.912 . 0 0 "[ . 1 . 2]" 1
32 1 5 THR HA 1 6 HYP HD1 2.570 . 3.340 2.762 2.666 2.855 . 0 0 "[ . 1 . 2]" 1
33 1 2 ASP HA 1 4 CYS H 3.510 . 5.220 3.550 3.291 3.859 . 0 0 "[ . 1 . 2]" 1
34 1 12 ASP HA 1 14 ARG H 3.380 . 4.960 4.037 3.886 4.224 . 0 0 "[ . 1 . 2]" 1
35 1 13 ARG H 1 13 ARG HD2 3.650 . 5.500 4.358 3.673 4.845 . 0 0 "[ . 1 . 2]" 1
36 1 13 ARG H 1 13 ARG HD3 3.650 . 5.500 4.258 2.291 4.806 . 0 0 "[ . 1 . 2]" 1
37 1 14 ARG H 1 14 ARG HD2 3.650 . 5.500 4.450 3.675 4.847 . 0 0 "[ . 1 . 2]" 1
38 1 14 ARG H 1 14 ARG HD3 3.650 . 5.500 4.305 3.167 4.767 . 0 0 "[ . 1 . 2]" 1
39 1 1 ARG HB2 1 1 ARG HE 3.650 . 5.500 3.634 1.955 4.580 . 0 0 "[ . 1 . 2]" 1
40 1 1 ARG HB3 1 1 ARG HE 3.650 . 5.500 4.022 2.429 4.791 . 0 0 "[ . 1 . 2]" 1
41 1 9 LYS H 1 9 LYS HD2 3.650 . 5.500 4.522 2.320 5.500 . 0 0 "[ . 1 . 2]" 1
42 1 9 LYS H 1 9 LYS HD3 3.650 . 5.500 4.606 3.036 5.504 0.004 20 0 "[ . 1 . 2]" 1
43 1 5 THR H 1 5 THR MG 3.000 . 4.200 3.709 3.665 3.742 . 0 0 "[ . 1 . 2]" 1
44 1 18 LEU H 1 18 LEU HG 2.545 . 3.290 2.447 2.143 2.825 . 0 0 "[ . 1 . 2]" 1
45 1 16 LYS H 1 18 LEU HG 3.135 . 4.470 4.354 4.164 4.523 0.053 12 0 "[ . 1 . 2]" 1
46 1 19 LYS H 1 19 LYS HD2 3.650 . 5.500 4.328 2.201 4.863 . 0 0 "[ . 1 . 2]" 1
47 1 19 LYS H 1 19 LYS HD3 3.650 . 5.500 4.222 2.671 4.930 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS HG2 1 9 LYS H 3.435 . 5.070 4.894 4.149 5.152 0.082 15 0 "[ . 1 . 2]" 1
49 1 10 CYS HB3 1 11 LYS H 3.480 . 5.160 4.134 3.269 4.487 . 0 0 "[ . 1 . 2]" 1
50 1 10 CYS HB2 1 11 LYS H 3.480 . 5.160 4.102 3.026 4.567 . 0 0 "[ . 1 . 2]" 1
51 1 20 CYS HB2 1 21 CYS H 3.565 . 5.330 3.879 3.083 4.220 . 0 0 "[ . 1 . 2]" 1
52 1 16 LYS H 1 17 HYP HD1 2.870 . 3.940 3.847 3.807 3.875 . 0 0 "[ . 1 . 2]" 1
53 1 14 ARG H 1 15 CYS H 2.580 . 3.360 2.614 2.414 2.763 . 0 0 "[ . 1 . 2]" 1
54 1 14 ARG H 1 14 ARG HE 3.520 . 5.240 4.044 2.779 5.282 0.042 6 0 "[ . 1 . 2]" 1
55 1 11 LYS H 1 12 ASP H 2.685 . 3.570 2.200 1.783 2.881 0.017 16 0 "[ . 1 . 2]" 1
56 1 20 CYS H 1 21 CYS H 2.760 . 3.720 2.535 2.375 2.727 . 0 0 "[ . 1 . 2]" 1
57 1 4 CYS H 1 5 THR H 2.685 . 3.570 2.482 2.048 2.916 . 0 0 "[ . 1 . 2]" 1
58 1 10 CYS H 1 11 LYS H 3.085 . 4.370 3.206 2.260 4.068 . 0 0 "[ . 1 . 2]" 1
59 1 9 LYS H 1 10 CYS H 3.140 . 4.480 3.707 2.499 4.223 . 0 0 "[ . 1 . 2]" 1
60 1 3 CYS H 1 4 CYS H 2.820 . 3.840 2.173 1.842 2.600 . 0 0 "[ . 1 . 2]" 1
61 1 19 LYS H 1 20 CYS H 2.855 . 3.910 2.593 2.355 2.994 . 0 0 "[ . 1 . 2]" 1
62 1 8 LYS H 1 9 LYS H 3.540 . 5.280 4.417 4.189 4.584 . 0 0 "[ . 1 . 2]" 1
63 1 19 LYS H 1 21 CYS H 3.530 . 5.260 4.151 3.877 4.331 . 0 0 "[ . 1 . 2]" 1
64 1 18 LEU H 1 19 LYS H 3.585 . 5.370 4.440 4.312 4.532 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS HG3 1 10 CYS H 3.650 . 5.500 5.057 3.585 5.544 0.044 20 0 "[ . 1 . 2]" 1
66 1 18 LEU HB3 1 21 CYS H 3.185 . 4.570 3.700 3.148 4.374 . 0 0 "[ . 1 . 2]" 1
67 1 10 CYS HA 1 15 CYS HB2 2.845 . 3.890 2.737 2.070 3.871 . 0 0 "[ . 1 . 2]" 1
68 1 10 CYS HA 1 15 CYS HB3 2.845 . 3.890 2.949 2.184 3.660 . 0 0 "[ . 1 . 2]" 1
69 1 16 LYS HA 1 21 CYS HB3 3.045 . 4.290 3.393 2.431 4.315 0.025 19 0 "[ . 1 . 2]" 1
70 1 6 HYP HB2 1 7 HYP HA 2.885 . 3.970 2.894 2.501 3.156 . 0 0 "[ . 1 . 2]" 1
71 1 5 THR HA 1 5 THR MG 2.630 . 3.460 2.284 2.236 2.351 . 0 0 "[ . 1 . 2]" 1
72 1 15 CYS HA 1 18 LEU MD1 2.760 . 3.720 2.073 1.896 2.374 . 0 0 "[ . 1 . 2]" 1
73 1 18 LEU HA 1 18 LEU MD2 2.530 . 3.260 2.099 1.980 2.186 . 0 0 "[ . 1 . 2]" 1
74 1 8 LYS HA 1 8 LYS HG3 2.735 . 3.670 3.582 3.143 3.745 0.075 18 0 "[ . 1 . 2]" 1
75 1 14 ARG HA 1 14 ARG HG2 2.920 . 4.040 2.897 2.569 3.749 . 0 0 "[ . 1 . 2]" 1
76 1 14 ARG HA 1 14 ARG HG3 2.920 . 4.040 3.118 2.536 3.819 . 0 0 "[ . 1 . 2]" 1
77 1 16 LYS HA 1 21 CYS HB2 3.045 . 4.290 3.678 2.232 4.356 0.066 17 0 "[ . 1 . 2]" 1
78 1 5 THR MG 1 6 HYP HD1 2.905 . 4.010 4.101 4.070 4.132 0.122 14 0 "[ . 1 . 2]" 1
79 1 8 LYS HA 1 8 LYS HG2 2.960 . 4.120 3.344 2.471 3.701 . 0 0 "[ . 1 . 2]" 1
80 1 3 CYS H 1 18 LEU MD1 3.545 . 5.290 3.168 2.065 4.756 . 0 0 "[ . 1 . 2]" 1
81 1 15 CYS HA 1 18 LEU HG 2.920 . 4.040 2.633 2.305 2.986 . 0 0 "[ . 1 . 2]" 1
82 1 12 ASP H 1 13 ARG H 3.465 . 5.130 4.495 4.427 4.599 . 0 0 "[ . 1 . 2]" 1
83 1 15 CYS H 1 16 LYS H 2.935 . 4.070 2.314 2.178 2.431 . 0 0 "[ . 1 . 2]" 1
84 1 18 LEU HB2 1 18 LEU MD1 2.705 . 3.610 2.330 2.281 2.399 . 0 0 "[ . 1 . 2]" 1
85 1 18 LEU HB2 1 18 LEU MD2 2.940 . 4.080 3.201 3.189 3.214 . 0 0 "[ . 1 . 2]" 1
86 1 18 LEU HB3 1 18 LEU MD2 2.940 . 4.080 2.391 2.358 2.429 . 0 0 "[ . 1 . 2]" 1
87 1 18 LEU HB3 1 18 LEU MD1 2.705 . 3.610 2.353 2.317 2.425 . 0 0 "[ . 1 . 2]" 1
88 1 3 CYS HB3 1 18 LEU MD1 2.775 . 3.750 2.489 1.990 3.369 . 0 0 "[ . 1 . 2]" 1
89 1 3 CYS HB2 1 18 LEU MD1 2.775 . 3.750 2.722 1.810 3.377 . 0 0 "[ . 1 . 2]" 1
90 1 18 LEU HA 1 18 LEU MD1 3.365 . 4.930 3.860 3.796 3.901 . 0 0 "[ . 1 . 2]" 1
91 1 18 LEU MD2 1 19 LYS H 3.095 . 4.390 3.673 3.294 3.963 . 0 0 "[ . 1 . 2]" 1
92 1 18 LEU H 1 18 LEU MD1 3.110 . 4.420 3.723 3.516 3.983 . 0 0 "[ . 1 . 2]" 1
93 1 18 LEU H 1 18 LEU MD2 3.170 . 4.540 3.371 3.202 3.570 . 0 0 "[ . 1 . 2]" 1
94 1 4 CYS HA 1 8 LYS HG2 3.025 . 4.250 3.819 2.216 4.331 0.081 2 0 "[ . 1 . 2]" 1
95 1 7 HYP HA 1 8 LYS HG2 3.200 . 4.600 3.840 3.374 4.659 0.059 4 0 "[ . 1 . 2]" 1
96 1 3 CYS H 1 5 THR H 3.625 . 5.450 3.925 3.231 4.322 . 0 0 "[ . 1 . 2]" 1
97 1 4 CYS H 1 18 LEU MD1 3.600 . 5.400 3.741 3.014 5.424 0.024 19 0 "[ . 1 . 2]" 1
98 1 4 CYS HA 1 8 LYS HD2 3.160 . 4.520 3.258 2.128 4.615 0.095 1 0 "[ . 1 . 2]" 1
99 1 4 CYS HA 1 8 LYS HD3 3.160 . 4.520 2.805 2.053 4.224 . 0 0 "[ . 1 . 2]" 1
100 1 18 LEU MD1 1 20 CYS H 3.650 . 5.500 4.543 4.158 5.153 . 0 0 "[ . 1 . 2]" 1
101 1 18 LEU MD2 1 20 CYS H 3.650 . 5.500 4.437 4.089 5.175 . 0 0 "[ . 1 . 2]" 1
102 1 18 LEU MD1 1 21 CYS H 3.650 . 5.500 4.764 4.331 5.305 . 0 0 "[ . 1 . 2]" 1
103 1 18 LEU MD1 1 19 LYS H 3.650 . 5.500 4.988 4.623 5.305 . 0 0 "[ . 1 . 2]" 1
104 1 7 HYP HA 1 8 LYS HA 3.335 . 4.870 4.304 4.194 4.376 . 0 0 "[ . 1 . 2]" 1
105 1 7 HYP HA 1 8 LYS HG3 3.040 . 4.280 4.171 3.549 4.409 0.129 13 0 "[ . 1 . 2]" 1
106 1 4 CYS HA 1 8 LYS HB3 3.505 . 5.210 2.896 2.028 3.904 . 0 0 "[ . 1 . 2]" 1
107 1 4 CYS HA 1 8 LYS HB2 3.505 . 5.210 3.554 2.178 5.028 . 0 0 "[ . 1 . 2]" 1
108 1 17 HYP HD1 1 18 LEU MD2 3.650 . 5.500 4.348 4.179 4.565 . 0 0 "[ . 1 . 2]" 1
109 1 1 ARG HA 1 1 ARG QG 2.715 . 3.630 3.017 2.442 3.384 . 0 0 "[ . 1 . 2]" 1
110 1 1 ARG QB 1 1 ARG QD 2.500 . 3.200 2.270 2.100 2.805 . 0 0 "[ . 1 . 2]" 1
111 1 1 ARG QB 1 1 ARG HE 3.265 . 4.730 3.292 1.937 4.016 . 0 0 "[ . 1 . 2]" 1
112 1 1 ARG QB 1 3 CYS H 3.570 . 5.340 5.291 4.845 5.418 0.078 11 0 "[ . 1 . 2]" 1
113 1 1 ARG QG 1 3 CYS H 3.570 . 5.340 4.458 3.939 5.279 . 0 0 "[ . 1 . 2]" 1
114 1 2 ASP QB 1 3 CYS H 2.745 . 3.690 3.307 2.817 3.760 0.070 6 0 "[ . 1 . 2]" 1
115 1 2 ASP QB 1 5 THR H 3.135 . 4.470 3.323 2.713 3.994 . 0 0 "[ . 1 . 2]" 1
116 1 2 ASP QB 1 5 THR HB 3.045 . 4.290 3.750 2.093 4.450 0.160 18 0 "[ . 1 . 2]" 1
117 1 3 CYS H 1 3 CYS QB 2.530 . 3.260 2.409 2.190 2.639 . 0 0 "[ . 1 . 2]" 1
118 1 3 CYS QB 1 4 CYS H 3.085 . 4.370 3.096 2.555 3.455 . 0 0 "[ . 1 . 2]" 1
119 1 3 CYS QB 1 5 THR H 3.570 . 5.340 4.735 4.548 5.145 . 0 0 "[ . 1 . 2]" 1
120 1 3 CYS QB 1 18 LEU QB 3.490 . 5.180 3.917 3.091 4.420 . 0 0 "[ . 1 . 2]" 1
121 1 3 CYS QB 1 18 LEU MD1 2.510 . 3.220 2.092 1.793 2.406 0.007 2 0 "[ . 1 . 2]" 1
122 1 3 CYS QB 1 18 LEU MD2 3.105 . 4.410 4.292 3.953 4.475 0.065 7 0 "[ . 1 . 2]" 1
123 1 4 CYS H 1 4 CYS QB 2.520 . 3.240 2.442 2.250 2.747 . 0 0 "[ . 1 . 2]" 1
124 1 4 CYS HA 1 8 LYS QD 2.850 . 3.900 2.488 1.946 3.069 . 0 0 "[ . 1 . 2]" 1
125 1 6 HYP HA 1 8 LYS QD 3.500 . 5.000 4.308 3.884 5.022 0.022 1 0 "[ . 1 . 2]" 1
126 1 8 LYS H 1 8 LYS QB 2.570 . 3.340 2.822 2.448 3.089 . 0 0 "[ . 1 . 2]" 1
127 1 8 LYS QB 1 8 LYS QE 3.270 . 4.740 3.277 2.014 3.668 . 0 0 "[ . 1 . 2]" 1
128 1 8 LYS QB 1 9 LYS H 3.005 . 4.210 2.903 2.503 3.372 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS QB 1 10 CYS H 3.365 . 4.930 4.031 2.545 4.951 0.021 13 0 "[ . 1 . 2]" 1
130 1 9 LYS H 1 9 LYS QB 2.555 . 3.310 2.614 2.349 3.133 . 0 0 "[ . 1 . 2]" 1
131 1 9 LYS H 1 9 LYS QG 2.955 . 4.110 2.704 1.798 3.520 0.002 1 0 "[ . 1 . 2]" 1
132 1 10 CYS H 1 10 CYS QB 2.720 . 3.640 2.382 2.249 2.516 . 0 0 "[ . 1 . 2]" 1
133 1 10 CYS H 1 11 LYS QB 3.500 . 5.200 4.639 3.892 5.123 . 0 0 "[ . 1 . 2]" 1
134 1 10 CYS HA 1 15 CYS QB 2.500 . 3.200 2.429 1.966 3.058 . 0 0 "[ . 1 . 2]" 1
135 1 10 CYS QB 1 11 LYS H 3.140 . 4.480 3.607 2.946 4.030 . 0 0 "[ . 1 . 2]" 1
136 1 11 LYS H 1 11 LYS QB 2.585 . 3.370 2.448 2.187 2.771 . 0 0 "[ . 1 . 2]" 1
137 1 11 LYS H 1 11 LYS QG 2.980 . 4.160 3.271 2.073 4.081 . 0 0 "[ . 1 . 2]" 1
138 1 11 LYS QG 1 12 ASP H 3.445 . 5.090 3.870 2.722 4.536 . 0 0 "[ . 1 . 2]" 1
139 1 12 ASP HA 1 13 ARG QB 3.570 . 5.340 4.445 4.290 4.611 . 0 0 "[ . 1 . 2]" 1
140 1 12 ASP QB 1 13 ARG H 2.985 . 4.170 3.528 3.400 3.695 . 0 0 "[ . 1 . 2]" 1
141 1 12 ASP QB 1 14 ARG H 2.930 . 4.060 3.239 3.004 3.448 . 0 0 "[ . 1 . 2]" 1
142 1 13 ARG H 1 13 ARG QB 2.475 . 3.150 2.491 2.319 2.590 . 0 0 "[ . 1 . 2]" 1
143 1 13 ARG H 1 13 ARG QG 2.725 . 3.650 2.279 1.970 3.429 . 0 0 "[ . 1 . 2]" 1
144 1 13 ARG HA 1 13 ARG QG 2.740 . 3.680 2.855 2.361 3.365 . 0 0 "[ . 1 . 2]" 1
145 1 13 ARG QB 1 13 ARG QD 2.560 . 3.320 2.320 2.080 2.904 . 0 0 "[ . 1 . 2]" 1
146 1 13 ARG QB 1 16 LYS H 3.115 . 4.430 4.415 4.247 4.489 0.059 13 0 "[ . 1 . 2]" 1
147 1 14 ARG H 1 14 ARG QB 2.410 . 3.020 2.384 2.287 2.503 . 0 0 "[ . 1 . 2]" 1
148 1 14 ARG H 1 14 ARG QG 2.610 . 3.420 2.324 2.137 2.567 . 0 0 "[ . 1 . 2]" 1
149 1 14 ARG H 1 14 ARG QD 3.300 . 4.800 3.812 3.101 4.241 . 0 0 "[ . 1 . 2]" 1
150 1 14 ARG HA 1 14 ARG QG 2.630 . 3.460 2.656 2.364 3.357 . 0 0 "[ . 1 . 2]" 1
151 1 14 ARG QB 1 14 ARG HE 3.325 . 4.850 2.918 2.072 4.010 . 0 0 "[ . 1 . 2]" 1
152 1 15 CYS H 1 15 CYS QB 2.675 . 3.550 2.438 2.218 2.613 . 0 0 "[ . 1 . 2]" 1
153 1 15 CYS QB 1 18 LEU MD1 3.250 . 4.700 2.911 2.180 3.365 . 0 0 "[ . 1 . 2]" 1
154 1 15 CYS QB 1 18 LEU MD2 3.570 . 5.340 5.200 4.675 5.463 0.123 2 0 "[ . 1 . 2]" 1
155 1 16 LYS HA 1 21 CYS QB 2.780 . 3.760 3.067 2.064 3.739 . 0 0 "[ . 1 . 2]" 1
156 1 17 HYP HG 1 18 LEU MD1 3.535 . 5.270 3.998 3.668 4.407 . 0 0 "[ . 1 . 2]" 1
157 1 17 HYP HG 1 18 LEU MD2 3.385 . 4.970 2.912 2.595 3.169 . 0 0 "[ . 1 . 2]" 1
158 1 18 LEU H 1 18 LEU QB 2.670 . 3.540 2.424 2.358 2.477 . 0 0 "[ . 1 . 2]" 1
159 1 18 LEU QB 1 19 LYS H 2.625 . 3.450 3.102 2.789 3.443 . 0 0 "[ . 1 . 2]" 1
160 1 18 LEU QB 1 20 CYS H 2.815 . 3.830 2.718 2.359 3.300 . 0 0 "[ . 1 . 2]" 1
161 1 18 LEU QB 1 21 CYS H 2.820 . 3.840 3.055 2.649 3.458 . 0 0 "[ . 1 . 2]" 1
162 1 19 LYS H 1 19 LYS QG 3.155 . 4.510 2.418 1.910 4.095 . 0 0 "[ . 1 . 2]" 1
163 1 19 LYS H 1 20 CYS QB 3.430 . 5.060 4.570 4.022 5.079 0.019 3 0 "[ . 1 . 2]" 1
164 1 19 LYS HA 1 19 LYS QG 2.725 . 3.650 2.913 2.408 3.374 . 0 0 "[ . 1 . 2]" 1
165 1 20 CYS H 1 20 CYS QB 2.450 . 3.100 2.435 2.154 2.735 . 0 0 "[ . 1 . 2]" 1
166 1 20 CYS QB 1 21 CYS H 3.140 . 4.480 3.284 2.917 3.860 . 0 0 "[ . 1 . 2]" 1
167 1 21 CYS H 1 21 CYS QB 2.475 . 3.150 2.374 2.174 2.647 . 0 0 "[ . 1 . 2]" 1
168 1 21 CYS QB 1 22 ALA H 3.100 . 4.400 3.147 1.936 4.024 . 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 6
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 29.112
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0121
_Distance_constraint_stats_list.Viol_average_violations_only 0.0291
_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 12 ASP 0.494 0.052 9 0 "[ . 1 . 2]"
1 13 ARG 0.738 0.069 18 0 "[ . 1 . 2]"
1 15 CYS 0.494 0.052 9 0 "[ . 1 . 2]"
1 16 LYS 0.738 0.069 18 0 "[ . 1 . 2]"
1 18 LEU 0.224 0.040 19 0 "[ . 1 . 2]"
1 21 CYS 0.224 0.040 19 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 12 ASP O 1 15 CYS H 0.000 . 2.000 2.022 1.968 2.052 0.052 9 0 "[ . 1 . 2]" 2
2 1 12 ASP O 1 15 CYS N 0.000 . 3.000 2.947 2.882 2.990 . 0 0 "[ . 1 . 2]" 2
3 1 13 ARG O 1 16 LYS H 0.000 . 2.000 2.027 1.911 2.069 0.069 18 0 "[ . 1 . 2]" 2
4 1 13 ARG O 1 16 LYS N 0.000 . 3.000 2.963 2.861 3.035 0.035 18 0 "[ . 1 . 2]" 2
5 1 18 LEU O 1 21 CYS H 0.000 . 2.000 1.988 1.818 2.040 0.040 19 0 "[ . 1 . 2]" 2
6 1 18 LEU O 1 21 CYS N 0.000 . 3.000 2.912 2.776 2.972 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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