NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587119 |
2mvm   |
25275 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvm
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 228
_Distance_constraint_stats_list.Viol_total 218.079
_Distance_constraint_stats_list.Viol_max 0.174
_Distance_constraint_stats_list.Viol_rms 0.0182
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0478
_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 4 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASP 0.030 0.030 1 0 "[ . 1 . 2]"
1 8 ASP 0.231 0.072 17 0 "[ . 1 . 2]"
1 9 ILE 0.327 0.072 1 0 "[ . 1 . 2]"
1 10 ASP 0.230 0.063 13 0 "[ . 1 . 2]"
1 11 LEU 0.283 0.131 7 0 "[ . 1 . 2]"
1 12 PHE 0.132 0.051 14 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.029 0.028 7 0 "[ . 1 . 2]"
1 18 GLU 0.207 0.068 7 0 "[ . 1 . 2]"
1 19 GLU 0.375 0.143 15 0 "[ . 1 . 2]"
1 20 ASP 0.914 0.119 6 0 "[ . 1 . 2]"
1 21 LYS 0.081 0.041 1 0 "[ . 1 . 2]"
1 22 GLU 0.456 0.103 9 0 "[ . 1 . 2]"
1 23 ALA 1.014 0.119 6 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.472 0.131 15 0 "[ . 1 . 2]"
1 26 LEU 1.732 0.131 15 0 "[ . 1 . 2]"
1 27 ARG 1.162 0.127 15 0 "[ . 1 . 2]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLU 0.532 0.172 4 0 "[ . 1 . 2]"
1 30 ARG 1.507 0.172 4 0 "[ . 1 . 2]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLN 2.247 0.172 4 0 "[ . 1 . 2]"
1 34 TYR 1.715 0.174 7 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.232 0.058 1 0 "[ . 1 . 2]"
1 37 LYS 0.543 0.142 5 0 "[ . 1 . 2]"
1 38 LYS 0.727 0.148 19 0 "[ . 1 . 2]"
1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ALA 0.143 0.132 14 0 "[ . 1 . 2]"
1 44 LEU 0.143 0.132 14 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 38 LYS HB3 1 38 LYS HG2 2.440 . 3.080 2.094 1.984 2.250 . 0 0 "[ . 1 . 2]" 1
2 1 5 GLU HB3 1 5 GLU HG3 2.370 . 2.940 2.205 2.013 2.506 . 0 0 "[ . 1 . 2]" 1
3 1 17 GLU HA 1 17 GLU HB3 2.290 . 2.780 2.211 2.112 2.420 . 0 0 "[ . 1 . 2]" 1
4 1 27 ARG HB3 1 27 ARG HD3 3.440 . 5.080 2.581 2.121 3.226 . 0 0 "[ . 1 . 2]" 1
5 1 17 GLU HA 1 17 GLU HB3 2.480 . 3.160 2.481 2.236 2.705 . 0 0 "[ . 1 . 2]" 1
6 1 29 GLU HA 1 29 GLU HB3 2.270 . 2.740 2.543 2.328 2.912 0.172 4 0 "[ . 1 . 2]" 1
7 1 27 ARG HA 1 27 ARG HB3 2.550 . 3.300 2.291 2.168 2.417 . 0 0 "[ . 1 . 2]" 1
8 1 31 LEU H 1 31 LEU HB2 . . 3.140 2.435 2.201 2.580 . 0 0 "[ . 1 . 2]" 1
9 1 26 LEU HA 1 26 LEU HB3 . . 2.940 2.383 2.345 2.418 . 0 0 "[ . 1 . 2]" 1
10 1 23 ALA HA 1 26 LEU HG 2.730 . 3.660 2.142 1.927 2.392 . 0 0 "[ . 1 . 2]" 1
11 1 35 ALA HA 1 35 ALA MB 2.390 . 2.980 2.129 2.122 2.140 . 0 0 "[ . 1 . 2]" 1
12 1 31 LEU H 1 31 LEU HB3 3.900 . 6.000 3.049 2.448 3.625 . 0 0 "[ . 1 . 2]" 1
13 1 30 ARG HA 1 30 ARG HB3 2.360 . 2.920 2.432 2.370 2.517 . 0 0 "[ . 1 . 2]" 1
14 1 27 ARG HA 1 27 ARG HG2 2.740 . 3.680 3.260 2.314 3.740 0.060 16 0 "[ . 1 . 2]" 1
15 1 27 ARG HA 1 27 ARG HD3 3.260 . 4.720 3.620 1.986 4.792 0.072 12 0 "[ . 1 . 2]" 1
16 1 9 ILE HA 1 10 ASP H . . 3.030 2.179 2.046 2.338 . 0 0 "[ . 1 . 2]" 1
17 1 26 LEU MD1 1 27 ARG HA 3.610 . 5.420 2.796 2.469 3.092 . 0 0 "[ . 1 . 2]" 1
18 1 28 GLU H 1 28 GLU HA 2.860 . 3.920 2.816 2.749 2.862 . 0 0 "[ . 1 . 2]" 1
19 1 37 LYS HA 1 37 LYS HG2 3.030 . 4.260 2.806 2.355 3.774 . 0 0 "[ . 1 . 2]" 1
20 1 38 LYS HA 1 38 LYS HB3 2.310 . 2.820 2.599 2.438 2.968 0.148 19 0 "[ . 1 . 2]" 1
21 1 11 LEU HA 1 11 LEU HB3 2.920 . 4.040 2.760 2.432 3.036 . 0 0 "[ . 1 . 2]" 1
22 1 19 GLU HA 1 19 GLU HG3 2.580 . 3.390 2.726 2.524 3.533 0.143 15 0 "[ . 1 . 2]" 1
23 1 21 LYS HA 1 21 LYS HG3 2.510 . 3.220 2.599 2.400 3.221 0.001 20 0 "[ . 1 . 2]" 1
24 1 30 ARG HG2 1 31 LEU H 3.610 . 5.420 2.856 2.506 3.388 . 0 0 "[ . 1 . 2]" 1
25 1 26 LEU H 1 26 LEU HG . . 2.940 2.153 1.943 2.388 . 0 0 "[ . 1 . 2]" 1
26 1 23 ALA H 1 23 ALA MB 2.740 . 3.680 2.251 2.219 2.280 . 0 0 "[ . 1 . 2]" 1
27 1 21 LYS HD3 1 21 LYS HG3 2.430 . 3.060 2.958 2.444 3.028 . 0 0 "[ . 1 . 2]" 1
28 1 9 ILE H 1 9 ILE HB . . 2.640 2.534 2.428 2.634 . 0 0 "[ . 1 . 2]" 1
29 1 31 LEU HA 1 34 TYR HB3 3.900 . 6.000 3.011 2.171 4.475 . 0 0 "[ . 1 . 2]" 1
30 1 30 ARG HB3 1 30 ARG HG2 2.630 . 3.460 2.437 2.255 2.555 . 0 0 "[ . 1 . 2]" 1
31 1 29 GLU H 1 29 GLU HB3 3.900 . 6.000 3.327 2.567 3.638 . 0 0 "[ . 1 . 2]" 1
32 1 25 GLN HB3 1 25 GLN HG3 2.880 . 3.960 2.826 2.421 3.026 . 0 0 "[ . 1 . 2]" 1
33 1 32 ARG H 1 32 ARG HA 2.270 . 2.740 2.516 2.474 2.541 . 0 0 "[ . 1 . 2]" 1
34 1 37 LYS H 1 37 LYS HB2 2.510 . 3.220 2.266 2.067 2.518 . 0 0 "[ . 1 . 2]" 1
35 1 37 LYS H 1 37 LYS HG2 3.180 . 4.560 2.834 2.002 3.553 . 0 0 "[ . 1 . 2]" 1
36 1 11 LEU H 1 11 LEU HA 2.500 . 3.200 2.536 2.481 2.571 . 0 0 "[ . 1 . 2]" 1
37 1 22 GLU HA 1 25 GLN HE21 3.880 . 5.960 3.616 1.941 4.773 . 0 0 "[ . 1 . 2]" 1
38 1 25 GLN HE22 1 25 GLN HG2 3.280 . 4.760 3.332 3.057 3.604 . 0 0 "[ . 1 . 2]" 1
39 1 37 LYS H 1 37 LYS HG3 2.640 . 3.500 2.752 2.158 3.642 0.142 5 0 "[ . 1 . 2]" 1
40 1 17 GLU H 1 17 GLU HG3 3.080 . 4.360 2.681 1.772 3.450 0.028 7 0 "[ . 1 . 2]" 1
41 1 25 GLN HA 1 25 GLN HE21 3.730 . 5.660 2.958 1.793 4.103 0.007 4 0 "[ . 1 . 2]" 1
42 1 17 GLU H 1 17 GLU HB2 2.340 . 2.880 2.545 2.195 2.847 . 0 0 "[ . 1 . 2]" 1
43 1 4 SER H 1 4 SER HB3 3.100 . 4.400 2.674 2.193 3.295 . 0 0 "[ . 1 . 2]" 1
44 1 30 ARG H 1 30 ARG HG3 3.210 . 4.620 3.367 2.607 3.604 . 0 0 "[ . 1 . 2]" 1
45 1 30 ARG H 1 30 ARG HD3 3.110 . 4.420 4.342 3.928 4.561 0.141 20 0 "[ . 1 . 2]" 1
46 1 30 ARG H 1 30 ARG HG2 2.940 . 3.120 2.230 1.968 2.484 . 0 0 "[ . 1 . 2]" 1
47 1 30 ARG H 1 30 ARG HB3 2.550 . 2.620 2.620 2.521 2.659 0.039 1 0 "[ . 1 . 2]" 1
48 1 6 ASP H 1 6 ASP HB2 3.090 . 3.120 2.690 2.424 3.150 0.030 1 0 "[ . 1 . 2]" 1
49 1 41 LYS H 1 41 LYS HB2 3.900 . 6.000 2.982 2.317 3.906 . 0 0 "[ . 1 . 2]" 1
50 1 20 ASP HA 1 22 GLU H 3.450 . 5.100 3.617 3.008 4.363 . 0 0 "[ . 1 . 2]" 1
51 1 33 GLN HG3 1 34 TYR H 3.190 . 4.580 2.379 2.080 2.991 . 0 0 "[ . 1 . 2]" 1
52 1 39 ALA H 1 39 ALA MB 3.430 . 5.060 2.400 2.195 2.950 . 0 0 "[ . 1 . 2]" 1
53 1 16 ASN HB3 1 17 GLU H 3.900 . 6.000 3.323 2.081 4.294 . 0 0 "[ . 1 . 2]" 1
54 1 18 GLU HG3 1 19 GLU H 2.950 . 3.230 2.759 1.841 3.298 0.068 7 0 "[ . 1 . 2]" 1
55 1 16 ASN HB2 1 17 GLU H 3.660 . 4.820 3.286 1.962 4.429 . 0 0 "[ . 1 . 2]" 1
56 1 15 ASP H 1 15 ASP HB3 3.380 . 4.960 2.953 2.376 3.686 . 0 0 "[ . 1 . 2]" 1
57 1 19 GLU H 1 19 GLU HB3 . . 2.580 2.501 2.294 2.596 0.016 15 0 "[ . 1 . 2]" 1
58 1 26 LEU H 1 26 LEU MD2 2.460 . 3.120 3.183 3.154 3.205 0.085 20 0 "[ . 1 . 2]" 1
59 1 12 PHE HB3 1 13 GLY H 3.900 . 6.000 3.722 2.017 4.474 . 0 0 "[ . 1 . 2]" 1
60 1 12 PHE HB2 1 13 GLY H 3.900 . 5.980 3.896 1.994 4.540 . 0 0 "[ . 1 . 2]" 1
61 1 24 ALA H 1 25 GLN H 3.210 . 3.860 2.660 2.461 2.841 . 0 0 "[ . 1 . 2]" 1
62 1 16 ASN HB2 1 16 ASN HD22 3.650 . 5.500 3.676 3.437 4.051 . 0 0 "[ . 1 . 2]" 1
63 1 16 ASN HB3 1 16 ASN HD22 3.850 . 5.900 3.709 3.442 4.054 . 0 0 "[ . 1 . 2]" 1
64 1 33 GLN H 1 33 GLN HG3 2.480 . 3.160 2.719 2.110 3.209 0.049 16 0 "[ . 1 . 2]" 1
65 1 11 LEU H 1 11 LEU HB2 2.210 . 2.620 2.492 2.203 2.751 0.131 7 0 "[ . 1 . 2]" 1
66 1 44 LEU H 1 44 LEU HB3 3.530 . 5.260 3.217 2.457 4.041 . 0 0 "[ . 1 . 2]" 1
67 1 16 ASN H 1 16 ASN HB3 3.480 . 5.160 3.208 2.503 3.852 . 0 0 "[ . 1 . 2]" 1
68 1 15 ASP HA 1 16 ASN H 3.010 . 4.220 3.415 2.999 3.546 . 0 0 "[ . 1 . 2]" 1
69 1 14 SER HA 1 16 ASN H 3.900 . 6.000 4.145 3.300 5.157 . 0 0 "[ . 1 . 2]" 1
70 1 10 ASP HB2 1 12 PHE H 3.570 . 5.340 4.470 2.807 5.391 0.051 14 0 "[ . 1 . 2]" 1
71 1 34 TYR H 1 34 TYR HB3 2.510 . 3.350 2.705 2.307 3.524 0.174 7 0 "[ . 1 . 2]" 1
72 1 11 LEU HB2 1 12 PHE H 3.150 . 4.500 3.884 2.830 4.525 0.025 9 0 "[ . 1 . 2]" 1
73 1 11 LEU HB3 1 12 PHE H 3.180 . 4.560 3.578 2.342 4.422 . 0 0 "[ . 1 . 2]" 1
74 1 25 GLN HB3 1 25 GLN HE21 3.570 . 5.340 3.193 1.870 4.537 . 0 0 "[ . 1 . 2]" 1
75 1 12 PHE HA 1 13 GLY H 3.090 . 4.380 2.715 2.021 3.636 . 0 0 "[ . 1 . 2]" 1
76 1 25 GLN H 1 26 LEU MD2 3.900 . 6.000 4.963 4.840 5.192 . 0 0 "[ . 1 . 2]" 1
77 1 25 GLN H 1 26 LEU HG 3.650 . 5.500 4.255 4.066 4.410 . 0 0 "[ . 1 . 2]" 1
78 1 14 SER HA 1 15 ASP H 3.180 . 4.560 2.710 2.108 3.569 . 0 0 "[ . 1 . 2]" 1
79 1 20 ASP HA 1 23 ALA H 2.960 . 4.190 4.045 3.263 4.309 0.119 6 0 "[ . 1 . 2]" 1
80 1 21 LYS H 1 21 LYS HB3 2.520 . 3.290 2.600 2.425 3.331 0.041 1 0 "[ . 1 . 2]" 1
81 1 21 LYS H 1 21 LYS HA 2.710 . 3.620 2.816 2.677 2.886 . 0 0 "[ . 1 . 2]" 1
82 1 20 ASP HA 1 21 LYS H 2.540 . 3.280 2.263 1.958 3.282 0.002 2 0 "[ . 1 . 2]" 1
83 1 36 GLU HB3 1 37 LYS H 2.480 . 3.160 2.678 1.951 3.218 0.058 1 0 "[ . 1 . 2]" 1
84 1 38 LYS H 1 38 LYS HB2 2.230 . 2.730 2.546 2.361 2.875 0.145 8 0 "[ . 1 . 2]" 1
85 1 27 ARG H 1 27 ARG HG2 2.460 . 3.120 2.439 2.038 3.247 0.127 15 0 "[ . 1 . 2]" 1
86 1 26 LEU H 1 26 LEU HB3 2.320 . 2.840 2.656 2.559 2.751 . 0 0 "[ . 1 . 2]" 1
87 1 25 GLN HB3 1 26 LEU H 2.420 . 3.040 2.658 2.220 3.171 0.131 15 0 "[ . 1 . 2]" 1
88 1 10 ASP H 1 10 ASP HB3 2.730 . 3.660 2.925 2.317 3.681 0.021 14 0 "[ . 1 . 2]" 1
89 1 38 LYS HA 1 39 ALA H 3.250 . 4.700 2.684 2.039 3.588 . 0 0 "[ . 1 . 2]" 1
90 1 22 GLU HG3 1 23 ALA H 2.950 . 4.100 3.569 2.366 4.187 0.087 18 0 "[ . 1 . 2]" 1
91 1 43 ALA HA 1 44 LEU H 2.520 . 3.260 2.372 2.038 3.392 0.132 14 0 "[ . 1 . 2]" 1
92 1 42 PRO HA 1 43 ALA H 2.980 . 4.160 2.862 2.071 3.580 . 0 0 "[ . 1 . 2]" 1
93 1 10 ASP H 1 10 ASP HA 2.760 . 3.720 2.880 2.726 2.961 . 0 0 "[ . 1 . 2]" 1
94 1 20 ASP HB3 1 23 ALA H 3.130 . 4.510 3.362 2.086 4.628 0.118 2 0 "[ . 1 . 2]" 1
95 1 34 TYR HA 1 35 ALA H 2.840 . 3.880 3.529 3.431 3.568 . 0 0 "[ . 1 . 2]" 1
96 1 10 ASP HB3 1 11 LEU H 3.180 . 4.560 3.694 2.479 4.391 . 0 0 "[ . 1 . 2]" 1
97 1 10 ASP HA 1 11 LEU H 2.340 . 2.880 2.247 2.048 2.611 . 0 0 "[ . 1 . 2]" 1
98 1 35 ALA H 1 35 ALA HA 2.650 . 3.500 2.835 2.777 2.878 . 0 0 "[ . 1 . 2]" 1
99 1 22 GLU H 1 23 ALA H 2.630 . 3.460 2.611 2.320 2.827 . 0 0 "[ . 1 . 2]" 1
100 1 23 ALA H 1 26 LEU MD2 3.750 . 5.700 4.072 3.762 4.597 . 0 0 "[ . 1 . 2]" 1
101 1 34 TYR HB3 1 35 ALA H 2.830 . 3.860 2.706 2.285 3.616 . 0 0 "[ . 1 . 2]" 1
102 1 9 ILE H 1 9 ILE HG13 2.730 . 3.660 2.700 1.991 3.732 0.072 1 0 "[ . 1 . 2]" 1
103 1 13 GLY H 1 13 GLY HA3 2.880 . 3.960 2.647 2.271 2.972 . 0 0 "[ . 1 . 2]" 1
104 1 40 LYS HA 1 41 LYS H 3.670 . 5.540 2.504 1.994 3.606 . 0 0 "[ . 1 . 2]" 1
105 1 25 GLN H 1 26 LEU H 2.980 . 4.160 2.851 2.717 3.113 . 0 0 "[ . 1 . 2]" 1
106 1 12 PHE H 1 12 PHE HA 2.680 . 3.560 2.768 2.166 2.942 . 0 0 "[ . 1 . 2]" 1
107 1 33 GLN H 1 33 GLN HB3 2.150 . 2.500 2.511 2.459 2.558 0.058 5 0 "[ . 1 . 2]" 1
108 1 28 GLU H 1 28 GLU HB2 2.350 . 2.900 2.368 1.955 2.707 . 0 0 "[ . 1 . 2]" 1
109 1 10 ASP H 1 10 ASP HB2 2.700 . 3.600 2.850 2.304 3.663 0.063 13 0 "[ . 1 . 2]" 1
110 1 41 LYS H 1 41 LYS HB3 3.750 . 5.700 3.570 2.564 4.126 . 0 0 "[ . 1 . 2]" 1
111 1 33 GLN HE21 1 33 GLN HG3 3.320 . 4.840 2.611 2.184 3.517 . 0 0 "[ . 1 . 2]" 1
112 1 20 ASP H 1 20 ASP HA 2.860 . 3.920 2.759 2.197 2.945 . 0 0 "[ . 1 . 2]" 1
113 1 8 ASP H 1 8 ASP HB2 2.700 . 3.060 2.695 2.290 3.132 0.072 17 0 "[ . 1 . 2]" 1
114 1 16 ASN H 1 16 ASN HB2 3.210 . 4.620 2.828 2.413 3.883 . 0 0 "[ . 1 . 2]" 1
115 1 36 GLU H 1 37 LYS H 2.290 . 2.780 2.630 2.461 2.806 0.026 6 0 "[ . 1 . 2]" 1
116 1 21 LYS HB3 1 22 GLU H 2.630 . 3.460 2.836 2.251 3.497 0.037 1 0 "[ . 1 . 2]" 1
117 1 22 GLU H 1 22 GLU HB3 2.280 . 2.760 2.650 2.425 2.863 0.103 9 0 "[ . 1 . 2]" 1
118 1 27 ARG H 1 27 ARG HA 2.300 . 2.800 2.818 2.769 2.854 0.054 6 0 "[ . 1 . 2]" 1
119 1 8 ASP HB2 1 9 ILE H 2.900 . 4.000 3.570 1.958 4.057 0.057 11 0 "[ . 1 . 2]" 1
120 1 8 ASP HB3 1 9 ILE H 2.900 . 4.000 2.758 2.144 3.973 . 0 0 "[ . 1 . 2]" 1
121 1 26 LEU MD1 1 27 ARG H 2.880 . 3.960 2.506 2.316 2.812 . 0 0 "[ . 1 . 2]" 1
122 1 34 TYR H 1 34 TYR HA 2.850 . 3.900 2.814 2.762 2.868 . 0 0 "[ . 1 . 2]" 1
123 1 12 PHE H 1 12 PHE HB2 2.880 . 3.960 2.821 2.417 3.585 . 0 0 "[ . 1 . 2]" 1
124 1 33 GLN HB3 1 34 TYR H 2.840 . 3.880 3.937 3.908 3.980 0.100 6 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 26
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 11.860
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0247
_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 21 LYS 0.007 0.007 10 0 "[ . 1 . 2]"
1 22 GLU 0.012 0.012 17 0 "[ . 1 . 2]"
1 23 ALA 0.036 0.021 20 0 "[ . 1 . 2]"
1 24 ALA 0.061 0.050 8 0 "[ . 1 . 2]"
1 25 GLN 0.007 0.007 10 0 "[ . 1 . 2]"
1 26 LEU 0.033 0.022 6 0 "[ . 1 . 2]"
1 27 ARG 0.296 0.057 10 0 "[ . 1 . 2]"
1 28 GLU 0.066 0.050 8 0 "[ . 1 . 2]"
1 29 GLU 0.006 0.004 6 0 "[ . 1 . 2]"
1 30 ARG 0.034 0.022 6 0 "[ . 1 . 2]"
1 31 LEU 0.261 0.057 10 0 "[ . 1 . 2]"
1 32 ARG 0.082 0.038 12 0 "[ . 1 . 2]"
1 33 GLN 0.101 0.095 18 0 "[ . 1 . 2]"
1 34 TYR 0.013 0.013 10 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.077 0.038 12 0 "[ . 1 . 2]"
1 37 LYS 0.095 0.095 18 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 21 LYS O 1 25 GLN H 2.000 . 2.500 1.960 1.825 2.507 0.007 10 0 "[ . 1 . 2]" 2
2 1 21 LYS O 1 25 GLN N 3.000 2.500 3.500 2.874 2.768 3.373 . 0 0 "[ . 1 . 2]" 2
3 1 22 GLU O 1 26 LEU H 2.000 . 2.500 2.048 1.702 2.512 0.012 17 0 "[ . 1 . 2]" 2
4 1 22 GLU O 1 26 LEU N 3.000 2.500 3.500 3.016 2.687 3.493 . 0 0 "[ . 1 . 2]" 2
5 1 23 ALA O 1 27 ARG H 2.000 . 2.500 2.162 1.862 2.521 0.021 20 0 "[ . 1 . 2]" 2
6 1 23 ALA O 1 27 ARG N 3.000 2.500 3.500 3.062 2.760 3.429 . 0 0 "[ . 1 . 2]" 2
7 1 24 ALA O 1 28 GLU H 2.000 . 2.500 2.208 1.682 2.550 0.050 8 0 "[ . 1 . 2]" 2
8 1 24 ALA O 1 28 GLU N 3.000 2.500 3.500 3.138 2.654 3.511 0.011 8 0 "[ . 1 . 2]" 2
9 1 25 GLN O 1 29 GLU H 2.000 . 2.500 1.949 1.708 2.316 . 0 0 "[ . 1 . 2]" 2
10 1 25 GLN O 1 29 GLU N 3.000 2.500 3.500 2.904 2.643 3.258 . 0 0 "[ . 1 . 2]" 2
11 1 26 LEU O 1 30 ARG H 2.000 . 2.500 2.025 1.811 2.522 0.022 6 0 "[ . 1 . 2]" 2
12 1 26 LEU O 1 30 ARG N 3.000 2.500 3.500 2.973 2.775 3.404 . 0 0 "[ . 1 . 2]" 2
13 1 27 ARG O 1 31 LEU H 2.000 . 2.500 2.265 1.788 2.557 0.057 10 0 "[ . 1 . 2]" 2
14 1 27 ARG O 1 31 LEU N 3.000 2.500 3.500 3.162 2.739 3.497 . 0 0 "[ . 1 . 2]" 2
15 1 28 GLU O 1 32 ARG H 2.000 . 2.500 2.028 1.740 2.505 0.005 3 0 "[ . 1 . 2]" 2
16 1 28 GLU O 1 32 ARG N 3.000 2.500 3.500 2.939 2.648 3.338 . 0 0 "[ . 1 . 2]" 2
17 1 29 GLU O 1 33 GLN H 2.000 . 2.500 2.120 1.730 2.504 0.004 6 0 "[ . 1 . 2]" 2
18 1 29 GLU O 1 33 GLN N 3.000 2.500 3.500 3.079 2.703 3.474 . 0 0 "[ . 1 . 2]" 2
19 1 30 ARG O 1 34 TYR H 2.000 . 2.500 2.221 1.777 2.513 0.013 10 0 "[ . 1 . 2]" 2
20 1 30 ARG O 1 34 TYR N 3.000 2.500 3.500 3.100 2.739 3.407 . 0 0 "[ . 1 . 2]" 2
21 1 31 LEU O 1 35 ALA H 2.000 . 2.500 2.034 1.844 2.462 . 0 0 "[ . 1 . 2]" 2
22 1 31 LEU O 1 35 ALA N 3.000 2.500 3.500 2.957 2.805 3.382 . 0 0 "[ . 1 . 2]" 2
23 1 32 ARG O 1 36 GLU H 2.000 . 2.500 2.127 1.789 2.538 0.038 12 0 "[ . 1 . 2]" 2
24 1 32 ARG O 1 36 GLU N 3.000 2.500 3.500 2.957 2.721 3.461 . 0 0 "[ . 1 . 2]" 2
25 1 33 GLN O 1 37 LYS H 2.000 . 2.500 2.051 1.768 2.595 0.095 18 0 "[ . 1 . 2]" 2
26 1 33 GLN O 1 37 LYS N 3.000 2.500 3.500 2.975 2.749 3.381 . 0 0 "[ . 1 . 2]" 2
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