NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608855 |
5kx1   |
30145 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kx1
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 124
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 5.702
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0238
_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 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.012 0.007 13 0 "[ . 1 . 2]"
1 3 GLU 0.012 0.007 13 0 "[ . 1 . 2]"
1 4 ASP 0.024 0.023 8 0 "[ . 1 . 2]"
1 5 CYS 0.023 0.013 19 0 "[ . 1 . 2]"
1 6 ARG 0.121 0.116 1 0 "[ . 1 . 2]"
1 7 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.092 0.032 13 0 "[ . 1 . 2]"
1 19 LYS 0.013 0.013 16 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.139 0.032 13 0 "[ . 1 . 2]"
1 22 LYS 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 11 ALA H 1 11 ALA MB 2.615 . 3.430 2.257 2.204 2.329 . 0 0 "[ . 1 . 2]" 1
2 1 11 ALA MB 1 12 ASN H 2.890 . 3.980 2.787 2.354 3.271 . 0 0 "[ . 1 . 2]" 1
3 1 12 ASN HB2 1 13 LYS H 3.545 . 5.290 3.751 2.377 4.347 . 0 0 "[ . 1 . 2]" 1
4 1 12 ASN HB3 1 13 LYS H 3.545 . 5.290 3.462 2.780 4.272 . 0 0 "[ . 1 . 2]" 1
5 1 12 ASN H 1 13 LYS H 2.900 . 4.000 2.458 2.137 2.755 . 0 0 "[ . 1 . 2]" 1
6 1 11 ALA MB 1 13 LYS H 3.580 . 5.360 4.345 4.073 4.549 . 0 0 "[ . 1 . 2]" 1
7 1 13 LYS H 1 14 SER H 3.135 . 4.470 2.506 2.164 2.998 . 0 0 "[ . 1 . 2]" 1
8 1 14 SER HA 1 15 PRO HD2 2.805 . 3.810 2.472 1.951 3.210 . 0 0 "[ . 1 . 2]" 1
9 1 14 SER HA 1 15 PRO HD3 2.805 . 3.810 2.197 1.880 2.848 . 0 0 "[ . 1 . 2]" 1
10 1 21 LEU HA 1 22 LYS H 2.555 . 3.310 2.259 2.096 2.458 . 0 0 "[ . 1 . 2]" 1
11 1 18 CYS H 1 20 LYS H 3.065 . 4.330 3.854 3.598 4.060 . 0 0 "[ . 1 . 2]" 1
12 1 19 LYS H 1 20 LYS H 2.865 . 3.930 2.358 2.166 2.519 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLU H 1 4 ASP H 2.845 . 3.890 2.551 2.263 2.740 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASP H 1 5 CYS H 2.785 . 3.770 2.512 2.270 2.758 . 0 0 "[ . 1 . 2]" 1
15 1 5 CYS H 1 6 ARG H 2.945 . 4.090 2.685 2.479 2.886 . 0 0 "[ . 1 . 2]" 1
16 1 6 ARG H 1 7 GLN H 3.135 . 4.470 2.532 2.076 2.730 . 0 0 "[ . 1 . 2]" 1
17 1 16 GLU H 1 17 GLU H 2.855 . 3.910 2.696 2.399 2.968 . 0 0 "[ . 1 . 2]" 1
18 1 22 LYS H 1 22 LYS HB2 2.915 . 4.030 2.877 2.197 3.876 . 0 0 "[ . 1 . 2]" 1
19 1 22 LYS H 1 22 LYS HB3 2.915 . 4.030 3.217 2.525 3.728 . 0 0 "[ . 1 . 2]" 1
20 1 21 LEU H 1 21 LEU MD1 3.290 . 4.780 3.544 2.302 3.807 . 0 0 "[ . 1 . 2]" 1
21 1 21 LEU H 1 21 LEU MD2 3.290 . 4.780 3.457 3.172 3.897 . 0 0 "[ . 1 . 2]" 1
22 1 20 LYS H 1 20 LYS HB2 2.985 . 4.170 2.589 2.351 2.762 . 0 0 "[ . 1 . 2]" 1
23 1 20 LYS H 1 20 LYS HB3 2.985 . 4.170 2.437 2.211 2.636 . 0 0 "[ . 1 . 2]" 1
24 1 21 LEU H 1 21 LEU HB2 2.840 . 3.880 2.439 2.284 2.526 . 0 0 "[ . 1 . 2]" 1
25 1 21 LEU H 1 21 LEU HB3 2.840 . 3.880 3.586 3.531 3.642 . 0 0 "[ . 1 . 2]" 1
26 1 20 LYS H 1 20 LYS QG 3.370 . 4.940 3.982 3.868 4.055 . 0 0 "[ . 1 . 2]" 1
27 1 20 LYS QG 1 21 LEU H 3.505 . 5.210 3.565 3.279 4.036 . 0 0 "[ . 1 . 2]" 1
28 1 18 CYS HB2 1 19 LYS H 3.185 . 4.570 3.341 2.655 4.157 . 0 0 "[ . 1 . 2]" 1
29 1 18 CYS HB3 1 19 LYS H 3.185 . 4.570 3.667 2.703 4.204 . 0 0 "[ . 1 . 2]" 1
30 1 19 LYS H 1 19 LYS HG2 3.185 . 4.570 3.419 2.395 4.583 0.013 16 0 "[ . 1 . 2]" 1
31 1 19 LYS H 1 19 LYS HG3 3.185 . 4.570 3.796 2.263 4.549 . 0 0 "[ . 1 . 2]" 1
32 1 18 CYS H 1 19 LYS H 2.845 . 3.890 2.488 2.244 2.660 . 0 0 "[ . 1 . 2]" 1
33 1 18 CYS HA 1 21 LEU H 3.250 . 4.700 3.235 2.721 3.911 . 0 0 "[ . 1 . 2]" 1
34 1 5 CYS H 1 5 CYS HB2 2.860 . 3.920 2.815 2.496 3.685 . 0 0 "[ . 1 . 2]" 1
35 1 5 CYS H 1 5 CYS HB3 2.860 . 3.920 2.561 2.335 3.645 . 0 0 "[ . 1 . 2]" 1
36 1 17 GLU HG2 1 18 CYS H 3.650 . 5.500 4.387 2.535 5.140 . 0 0 "[ . 1 . 2]" 1
37 1 17 GLU HG3 1 18 CYS H 3.650 . 5.500 4.621 2.983 5.336 . 0 0 "[ . 1 . 2]" 1
38 1 17 GLU HB2 1 18 CYS H 3.355 . 4.910 3.199 2.522 4.143 . 0 0 "[ . 1 . 2]" 1
39 1 17 GLU HB3 1 18 CYS H 3.355 . 4.910 3.532 2.382 4.245 . 0 0 "[ . 1 . 2]" 1
40 1 17 GLU H 1 18 CYS H 2.790 . 3.780 2.498 2.339 2.742 . 0 0 "[ . 1 . 2]" 1
41 1 17 GLU H 1 17 GLU HG2 3.465 . 5.130 3.250 2.063 4.656 . 0 0 "[ . 1 . 2]" 1
42 1 17 GLU H 1 17 GLU HG3 3.465 . 5.130 3.710 2.261 4.489 . 0 0 "[ . 1 . 2]" 1
43 1 16 GLU HB2 1 17 GLU H 3.215 . 4.630 3.392 2.645 3.949 . 0 0 "[ . 1 . 2]" 1
44 1 16 GLU HB3 1 17 GLU H 3.215 . 4.630 3.113 2.076 4.039 . 0 0 "[ . 1 . 2]" 1
45 1 16 GLU H 1 16 GLU HB2 2.865 . 3.930 2.524 2.263 3.604 . 0 0 "[ . 1 . 2]" 1
46 1 16 GLU H 1 16 GLU HB3 2.865 . 3.930 2.986 2.453 3.654 . 0 0 "[ . 1 . 2]" 1
47 1 16 GLU H 1 16 GLU HG2 3.595 . 5.390 3.942 2.138 4.582 . 0 0 "[ . 1 . 2]" 1
48 1 16 GLU H 1 16 GLU HG3 3.595 . 5.390 3.706 2.013 4.532 . 0 0 "[ . 1 . 2]" 1
49 1 12 ASN H 1 12 ASN HB2 2.930 . 4.060 2.626 2.341 3.711 . 0 0 "[ . 1 . 2]" 1
50 1 12 ASN H 1 12 ASN HB3 2.930 . 4.060 2.959 2.434 3.715 . 0 0 "[ . 1 . 2]" 1
51 1 7 GLN H 1 7 GLN HB3 2.975 . 4.150 2.491 2.323 2.628 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLN H 1 7 GLN HG2 3.600 . 5.400 4.470 4.307 4.634 . 0 0 "[ . 1 . 2]" 1
53 1 7 GLN H 1 7 GLN HG3 3.600 . 5.400 4.465 4.346 4.588 . 0 0 "[ . 1 . 2]" 1
54 1 3 GLU H 1 3 GLU HG2 3.560 . 5.320 3.703 1.898 4.692 . 0 0 "[ . 1 . 2]" 1
55 1 3 GLU H 1 3 GLU HG3 3.560 . 5.320 3.729 2.088 4.521 . 0 0 "[ . 1 . 2]" 1
56 1 7 GLN H 1 7 GLN HB2 2.975 . 4.150 2.564 2.320 2.736 . 0 0 "[ . 1 . 2]" 1
57 1 10 GLU H 1 10 GLU HG2 3.650 . 5.500 4.556 4.416 4.793 . 0 0 "[ . 1 . 2]" 1
58 1 10 GLU H 1 10 GLU HG3 3.650 . 5.500 4.482 4.368 4.556 . 0 0 "[ . 1 . 2]" 1
59 1 22 LYS H 1 22 LYS HG2 3.650 . 5.500 3.198 1.962 4.692 . 0 0 "[ . 1 . 2]" 1
60 1 22 LYS H 1 22 LYS HG3 3.650 . 5.500 3.450 2.289 4.569 . 0 0 "[ . 1 . 2]" 1
61 1 19 LYS H 1 19 LYS HB2 2.955 . 4.110 2.500 2.412 2.699 . 0 0 "[ . 1 . 2]" 1
62 1 19 LYS H 1 19 LYS HB3 2.955 . 4.110 3.215 2.338 3.710 . 0 0 "[ . 1 . 2]" 1
63 1 19 LYS HA 1 19 LYS HD2 3.595 . 5.390 3.436 2.114 4.869 . 0 0 "[ . 1 . 2]" 1
64 1 19 LYS HA 1 19 LYS HD3 3.595 . 5.390 3.305 1.973 4.771 . 0 0 "[ . 1 . 2]" 1
65 1 21 LEU HA 1 21 LEU MD2 3.020 . 4.240 2.284 2.053 3.877 . 0 0 "[ . 1 . 2]" 1
66 1 6 ARG HA 1 6 ARG HD2 3.550 . 5.300 3.977 1.967 5.416 0.116 1 0 "[ . 1 . 2]" 1
67 1 6 ARG HA 1 6 ARG HD3 3.550 . 5.300 3.988 2.100 4.850 . 0 0 "[ . 1 . 2]" 1
68 1 10 GLU H 1 11 ALA H 2.665 . 3.530 2.554 2.053 2.752 . 0 0 "[ . 1 . 2]" 1
69 1 19 LYS HA 1 19 LYS HE2 3.650 . 5.500 4.709 2.263 5.487 . 0 0 "[ . 1 . 2]" 1
70 1 19 LYS HA 1 19 LYS HE3 3.650 . 5.500 4.684 3.345 5.406 . 0 0 "[ . 1 . 2]" 1
71 1 19 LYS H 1 19 LYS HD2 3.650 . 5.500 4.656 3.434 5.041 . 0 0 "[ . 1 . 2]" 1
72 1 19 LYS H 1 19 LYS HD3 3.650 . 5.500 4.320 3.623 4.937 . 0 0 "[ . 1 . 2]" 1
73 1 21 LEU HA 1 21 LEU MD1 3.020 . 4.240 3.759 2.616 3.929 . 0 0 "[ . 1 . 2]" 1
74 1 8 ASP HA 1 9 PRO HD2 2.855 . 3.910 2.375 2.100 2.834 . 0 0 "[ . 1 . 2]" 1
75 1 8 ASP HA 1 9 PRO HD3 2.855 . 3.910 2.155 1.944 2.470 . 0 0 "[ . 1 . 2]" 1
76 1 20 LYS HA 1 20 LYS QG 2.525 . 3.250 2.630 2.379 3.085 . 0 0 "[ . 1 . 2]" 1
77 1 1 ASN HA 1 2 PRO QD 2.495 . 3.190 2.017 1.953 2.197 . 0 0 "[ . 1 . 2]" 1
78 1 1 ASN QB 1 2 PRO QD 3.000 . 4.200 3.560 3.406 3.767 . 0 0 "[ . 1 . 2]" 1
79 1 2 PRO QG 1 3 GLU H 2.860 . 3.920 3.450 2.150 3.927 0.007 13 0 "[ . 1 . 2]" 1
80 1 3 GLU H 1 3 GLU QG 3.175 . 4.550 3.183 1.873 4.070 . 0 0 "[ . 1 . 2]" 1
81 1 4 ASP QB 1 21 LEU QD 2.975 . 4.150 3.603 2.571 4.173 0.023 8 0 "[ . 1 . 2]" 1
82 1 5 CYS H 1 5 CYS QB 2.555 . 3.310 2.330 2.217 2.712 . 0 0 "[ . 1 . 2]" 1
83 1 5 CYS H 1 21 LEU QD 3.340 . 4.880 3.908 3.309 4.699 . 0 0 "[ . 1 . 2]" 1
84 1 5 CYS HA 1 21 LEU QD 3.000 . 4.200 2.957 1.832 4.186 . 0 0 "[ . 1 . 2]" 1
85 1 5 CYS QB 1 6 ARG H 2.940 . 4.080 2.850 2.422 3.841 . 0 0 "[ . 1 . 2]" 1
86 1 5 CYS QB 1 21 LEU QD 2.980 . 4.160 2.745 1.841 4.173 0.013 19 0 "[ . 1 . 2]" 1
87 1 6 ARG H 1 6 ARG QB 2.630 . 3.460 2.375 2.171 2.701 . 0 0 "[ . 1 . 2]" 1
88 1 6 ARG H 1 6 ARG QG 2.930 . 4.060 2.932 1.904 4.065 0.005 17 0 "[ . 1 . 2]" 1
89 1 6 ARG QB 1 7 GLN H 3.045 . 4.290 3.177 2.661 3.815 . 0 0 "[ . 1 . 2]" 1
90 1 7 GLN H 1 7 GLN QB 2.660 . 3.520 2.242 2.156 2.304 . 0 0 "[ . 1 . 2]" 1
91 1 7 GLN H 1 7 GLN QG 3.225 . 4.650 3.978 3.931 4.054 . 0 0 "[ . 1 . 2]" 1
92 1 8 ASP H 1 8 ASP QB 2.670 . 3.540 2.373 2.246 2.525 . 0 0 "[ . 1 . 2]" 1
93 1 8 ASP H 1 9 PRO QD 3.260 . 4.720 4.190 3.889 4.424 . 0 0 "[ . 1 . 2]" 1
94 1 8 ASP HA 1 9 PRO QD 2.590 . 3.380 1.973 1.889 2.110 . 0 0 "[ . 1 . 2]" 1
95 1 8 ASP QB 1 9 PRO QD 3.175 . 4.550 3.008 2.240 3.461 . 0 0 "[ . 1 . 2]" 1
96 1 10 GLU H 1 10 GLU QB 2.590 . 3.380 2.240 2.092 2.418 . 0 0 "[ . 1 . 2]" 1
97 1 10 GLU H 1 10 GLU QG 3.285 . 4.770 4.024 3.941 4.155 . 0 0 "[ . 1 . 2]" 1
98 1 12 ASN H 1 12 ASN QB 2.595 . 3.390 2.365 2.175 2.753 . 0 0 "[ . 1 . 2]" 1
99 1 13 LYS H 1 13 LYS QB 2.675 . 3.550 2.324 2.100 2.806 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS H 1 13 LYS QG 3.570 . 5.340 3.499 2.042 4.127 . 0 0 "[ . 1 . 2]" 1
101 1 13 LYS QB 1 14 SER H 3.020 . 4.240 2.615 2.018 3.910 . 0 0 "[ . 1 . 2]" 1
102 1 14 SER H 1 14 SER QB 2.735 . 3.670 3.006 2.618 3.233 . 0 0 "[ . 1 . 2]" 1
103 1 14 SER HA 1 15 PRO QD 2.550 . 3.300 1.981 1.858 2.246 . 0 0 "[ . 1 . 2]" 1
104 1 14 SER QB 1 15 PRO QD 3.090 . 4.380 3.205 2.084 3.533 . 0 0 "[ . 1 . 2]" 1
105 1 16 GLU H 1 16 GLU QB 2.505 . 3.210 2.336 2.127 2.652 . 0 0 "[ . 1 . 2]" 1
106 1 16 GLU H 1 16 GLU QG 3.205 . 4.610 3.289 1.996 4.059 . 0 0 "[ . 1 . 2]" 1
107 1 16 GLU QB 1 17 GLU H 2.910 . 4.020 2.632 2.062 3.449 . 0 0 "[ . 1 . 2]" 1
108 1 16 GLU QB 1 17 GLU HA 3.055 . 4.310 4.051 3.843 4.266 . 0 0 "[ . 1 . 2]" 1
109 1 17 GLU H 1 17 GLU QB 2.695 . 3.590 2.409 2.213 2.818 . 0 0 "[ . 1 . 2]" 1
110 1 17 GLU QB 1 18 CYS H 2.990 . 4.180 2.804 2.352 3.690 . 0 0 "[ . 1 . 2]" 1
111 1 17 GLU QG 1 18 CYS H 3.275 . 4.750 3.925 2.515 4.554 . 0 0 "[ . 1 . 2]" 1
112 1 18 CYS H 1 18 CYS QB 2.520 . 3.240 2.400 2.231 2.557 . 0 0 "[ . 1 . 2]" 1
113 1 18 CYS HA 1 21 LEU QD 2.950 . 4.100 3.228 2.222 4.132 0.032 13 0 "[ . 1 . 2]" 1
114 1 18 CYS QB 1 19 LYS H 2.885 . 3.970 2.925 2.609 3.277 . 0 0 "[ . 1 . 2]" 1
115 1 19 LYS H 1 19 LYS QB 2.635 . 3.470 2.357 2.170 2.536 . 0 0 "[ . 1 . 2]" 1
116 1 19 LYS HA 1 19 LYS QD 3.215 . 4.630 2.857 1.945 4.262 . 0 0 "[ . 1 . 2]" 1
117 1 20 LYS H 1 20 LYS QB 2.625 . 3.450 2.224 2.087 2.378 . 0 0 "[ . 1 . 2]" 1
118 1 20 LYS QB 1 21 LEU H 2.885 . 3.970 2.429 2.103 2.739 . 0 0 "[ . 1 . 2]" 1
119 1 21 LEU H 1 21 LEU QB 2.570 . 3.340 2.400 2.257 2.479 . 0 0 "[ . 1 . 2]" 1
120 1 21 LEU HA 1 21 LEU QD 2.525 . 3.250 2.151 2.046 2.622 . 0 0 "[ . 1 . 2]" 1
121 1 21 LEU QB 1 22 LYS H 2.870 . 3.940 2.895 2.228 3.633 . 0 0 "[ . 1 . 2]" 1
122 1 21 LEU QD 1 22 LYS H 3.305 . 4.810 3.587 3.263 4.230 . 0 0 "[ . 1 . 2]" 1
123 1 22 LYS H 1 22 LYS QB 2.595 . 3.390 2.534 2.172 3.134 . 0 0 "[ . 1 . 2]" 1
124 1 22 LYS H 1 22 LYS QG 3.290 . 4.780 2.748 1.943 4.080 . 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 39
_Distance_constraint_stats_list.Viol_total 24.949
_Distance_constraint_stats_list.Viol_max 0.081
_Distance_constraint_stats_list.Viol_rms 0.0211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0320
_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 1 ASN 0.393 0.069 13 0 "[ . 1 . 2]"
1 5 CYS 0.393 0.069 13 0 "[ . 1 . 2]"
1 15 PRO 0.677 0.081 6 0 "[ . 1 . 2]"
1 17 GLU 0.177 0.067 20 0 "[ . 1 . 2]"
1 19 LYS 0.677 0.081 6 0 "[ . 1 . 2]"
1 21 LEU 0.177 0.067 20 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 1 ASN O 1 5 CYS H 0.000 . 2.000 1.990 1.844 2.069 0.069 13 0 "[ . 1 . 2]" 2
2 1 1 ASN O 1 5 CYS N 0.000 . 3.000 2.916 2.802 3.052 0.052 13 0 "[ . 1 . 2]" 2
3 1 17 GLU O 1 21 LEU H 0.000 . 2.000 1.865 1.692 2.067 0.067 20 0 "[ . 1 . 2]" 2
4 1 17 GLU O 1 21 LEU N 0.000 . 3.000 2.801 2.658 2.994 . 0 0 "[ . 1 . 2]" 2
5 1 15 PRO O 1 19 LYS H 0.000 . 2.000 2.028 1.890 2.081 0.081 6 0 "[ . 1 . 2]" 2
6 1 15 PRO O 1 19 LYS N 0.000 . 3.000 2.841 2.708 2.950 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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