NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412462 |
2baf   |
6893 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2baf
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 137
_Distance_constraint_stats_list.Viol_count 609
_Distance_constraint_stats_list.Viol_total 1284.043
_Distance_constraint_stats_list.Viol_max 0.548
_Distance_constraint_stats_list.Viol_rms 0.0668
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0234
_Distance_constraint_stats_list.Viol_average_violations_only 0.1054
_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 48 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 2.633 0.144 10 0 "[ . 1 . 2]"
1 52 SER 0.475 0.088 6 0 "[ . 1 . 2]"
1 53 LYS 0.519 0.088 6 0 "[ . 1 . 2]"
1 54 VAL 1.661 0.130 20 0 "[ . 1 . 2]"
1 55 ILE 1.748 0.144 10 0 "[ . 1 . 2]"
1 56 THR 9.124 0.530 19 2 "[ . 1 - . +2]"
1 57 LYS 6.690 0.548 15 4 "[ . 1 * *+ -]"
1 58 THR 7.501 0.530 19 2 "[ . 1 - . +2]"
1 59 VAL 5.061 0.207 9 0 "[ . 1 . 2]"
1 60 THR 1.261 0.103 8 0 "[ . 1 . 2]"
1 61 ASN 14.559 0.379 6 0 "[ . 1 . 2]"
1 62 ALA 6.859 0.379 6 0 "[ . 1 . 2]"
1 63 ASP 3.730 0.222 16 0 "[ . 1 . 2]"
1 64 GLY 5.795 0.221 7 0 "[ . 1 . 2]"
1 65 ARG 3.730 0.221 7 0 "[ . 1 . 2]"
1 66 THR 2.721 0.143 17 0 "[ . 1 . 2]"
1 67 GLU 1.281 0.143 17 0 "[ . 1 . 2]"
1 68 THR 9.291 0.530 19 2 "[ . 1 - . +2]"
1 69 THR 2.677 0.136 18 0 "[ . 1 . 2]"
1 70 LYS 10.532 0.530 19 2 "[ . 1 - . +2]"
1 71 GLU 0.895 0.101 15 0 "[ . 1 . 2]"
1 72 VAL 2.825 0.182 9 0 "[ . 1 . 2]"
1 73 VAL 7.092 0.274 3 0 "[ . 1 . 2]"
1 74 LYS 7.884 0.274 3 0 "[ . 1 . 2]"
1 75 SER 0.183 0.054 2 0 "[ . 1 . 2]"
1 76 GLU 0.078 0.059 20 0 "[ . 1 . 2]"
1 77 ASP 0.848 0.138 20 0 "[ . 1 . 2]"
1 78 GLY 0.466 0.076 2 0 "[ . 1 . 2]"
1 79 SER 0.142 0.054 2 0 "[ . 1 . 2]"
1 80 ASP 0.377 0.149 16 0 "[ . 1 . 2]"
1 81 CYS 1.696 0.220 6 0 "[ . 1 . 2]"
1 82 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 ASP 0.085 0.070 6 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 49 ARG H 1 54 VAL H 5.000 3.300 6.700 3.270 3.170 3.470 0.130 20 0 "[ . 1 . 2]" 1
2 1 49 ARG H 1 55 ILE H 4.200 2.700 5.700 5.770 5.711 5.844 0.144 10 0 "[ . 1 . 2]" 1
3 1 53 LYS H 1 73 VAL H 4.800 3.200 6.400 4.624 3.985 4.895 . 0 0 "[ . 1 . 2]" 1
4 1 53 LYS H 1 75 SER H 4.300 2.800 5.800 4.263 2.789 5.826 0.026 4 0 "[ . 1 . 2]" 1
5 1 53 LYS H 1 54 VAL H 3.800 2.500 5.100 4.232 3.981 4.354 . 0 0 "[ . 1 . 2]" 1
6 1 54 VAL H 1 55 ILE H 5.100 3.300 6.900 4.215 4.155 4.291 . 0 0 "[ . 1 . 2]" 1
7 1 54 VAL H 1 73 VAL H 4.800 3.100 6.500 4.674 4.468 4.841 . 0 0 "[ . 1 . 2]" 1
8 1 54 VAL H 1 55 ILE H 5.000 3.200 6.800 3.794 3.735 3.839 . 0 0 "[ . 1 . 2]" 1
9 1 56 THR H 1 57 LYS H 5.000 3.200 6.800 4.143 4.099 4.238 . 0 0 "[ . 1 . 2]" 1
10 1 58 THR H 1 59 VAL H 4.100 2.700 5.500 4.430 4.353 4.504 . 0 0 "[ . 1 . 2]" 1
11 1 59 VAL H 1 69 THR H 3.600 2.300 4.900 4.592 4.281 4.843 . 0 0 "[ . 1 . 2]" 1
12 1 59 VAL H 1 60 THR H 3.700 2.400 5.000 3.857 3.808 3.906 . 0 0 "[ . 1 . 2]" 1
13 1 56 THR H 1 69 THR H 5.400 3.500 7.300 7.350 7.028 7.434 0.134 1 0 "[ . 1 . 2]" 1
14 1 61 ASN H 1 65 ARG H 4.500 2.900 6.100 3.893 3.241 4.147 . 0 0 "[ . 1 . 2]" 1
15 1 62 ALA H 1 63 ASP H 3.900 2.500 5.300 2.761 2.566 2.946 . 0 0 "[ . 1 . 2]" 1
16 1 62 ALA H 1 64 GLY H 5.400 3.500 7.300 4.240 4.082 4.408 . 0 0 "[ . 1 . 2]" 1
17 1 63 ASP H 1 64 GLY H 2.000 . 2.700 2.749 2.626 2.828 0.128 1 0 "[ . 1 . 2]" 1
18 1 64 GLY H 1 65 ARG H 2.500 . 3.400 2.396 2.236 2.485 . 0 0 "[ . 1 . 2]" 1
19 1 65 ARG H 1 66 THR H 3.600 2.300 4.900 4.180 3.962 4.362 . 0 0 "[ . 1 . 2]" 1
20 1 61 ASN H 1 66 THR H 4.900 3.200 6.600 4.752 4.461 5.223 . 0 0 "[ . 1 . 2]" 1
21 1 68 THR H 1 69 THR H 4.300 2.800 5.800 4.262 4.216 4.315 . 0 0 "[ . 1 . 2]" 1
22 1 56 THR H 1 70 LYS H 4.700 3.100 6.300 5.961 5.754 6.123 . 0 0 "[ . 1 . 2]" 1
23 1 57 LYS H 1 70 LYS H 3.600 2.300 4.900 4.061 3.870 4.319 . 0 0 "[ . 1 . 2]" 1
24 1 72 VAL H 1 74 LYS H 4.700 3.100 6.300 6.440 6.405 6.482 0.182 9 0 "[ . 1 . 2]" 1
25 1 55 ILE H 1 73 VAL H 4.600 3.000 6.200 3.930 3.445 4.439 . 0 0 "[ . 1 . 2]" 1
26 1 73 VAL H 1 74 LYS H 4.200 2.700 5.700 4.190 4.097 4.445 . 0 0 "[ . 1 . 2]" 1
27 1 75 SER H 1 76 GLU H 4.600 3.000 6.200 4.210 3.029 4.692 . 0 0 "[ . 1 . 2]" 1
28 1 76 GLU H 1 77 ASP H 3.500 2.300 4.700 2.708 2.281 3.354 0.019 6 0 "[ . 1 . 2]" 1
29 1 77 ASP H 1 81 CYS H 5.000 3.200 6.800 6.729 5.945 6.858 0.058 9 0 "[ . 1 . 2]" 1
30 1 77 ASP H 1 78 GLY H 2.900 . 3.900 2.119 1.865 3.265 0.035 9 0 "[ . 1 . 2]" 1
31 1 77 ASP H 1 81 CYS H 2.800 . 3.800 3.374 2.525 3.870 0.070 6 0 "[ . 1 . 2]" 1
32 1 48 ARG HA 1 49 ARG H 2.600 . 3.300 2.283 2.243 2.466 . 0 0 "[ . 1 . 2]" 1
33 1 49 ARG QB 1 54 VAL H 3.000 2.200 3.800 3.280 2.137 3.847 0.063 3 0 "[ . 1 . 2]" 1
34 1 52 SER HA 1 53 LYS H 3.100 2.300 3.900 2.445 2.247 2.916 0.053 17 0 "[ . 1 . 2]" 1
35 1 52 SER QB 1 53 LYS H 3.900 2.900 4.900 3.323 2.812 4.053 0.088 6 0 "[ . 1 . 2]" 1
36 1 53 LYS HA 1 54 VAL H 1.800 . 2.300 2.209 2.187 2.234 . 0 0 "[ . 1 . 2]" 1
37 1 54 VAL H 1 54 VAL HA 3.800 2.800 4.800 3.000 2.991 3.008 . 0 0 "[ . 1 . 2]" 1
38 1 54 VAL HA 1 55 ILE H 2.700 . 3.400 2.166 2.151 2.189 . 0 0 "[ . 1 . 2]" 1
39 1 54 VAL H 1 54 VAL HB 2.400 . 3.000 2.851 2.632 3.101 0.101 2 0 "[ . 1 . 2]" 1
40 1 54 VAL H 1 54 VAL QG 2.500 . 3.100 2.340 1.829 2.854 0.071 19 0 "[ . 1 . 2]" 1
41 1 49 ARG H 1 54 VAL QG 3.500 2.600 4.400 3.356 2.557 4.475 0.075 20 0 "[ . 1 . 2]" 1
42 1 54 VAL QG 1 55 ILE H 3.500 2.600 4.400 2.844 2.756 2.980 . 0 0 "[ . 1 . 2]" 1
43 1 55 ILE HA 1 56 THR H 2.000 . 2.500 2.193 2.163 2.242 . 0 0 "[ . 1 . 2]" 1
44 1 55 ILE HB 1 56 THR H 3.500 2.600 4.400 4.131 3.193 4.416 0.016 19 0 "[ . 1 . 2]" 1
45 1 55 ILE MD 1 56 THR H 3.600 2.700 4.500 3.988 2.672 4.619 0.119 6 0 "[ . 1 . 2]" 1
46 1 56 THR H 1 56 THR HA 3.900 2.900 4.900 2.995 2.987 3.004 . 0 0 "[ . 1 . 2]" 1
47 1 56 THR HA 1 57 LYS H 2.700 . 3.400 2.151 2.124 2.177 . 0 0 "[ . 1 . 2]" 1
48 1 56 THR H 1 56 THR HB 2.800 2.100 3.500 2.814 2.294 3.381 . 0 0 "[ . 1 . 2]" 1
49 1 56 THR H 1 56 THR HG1 3.600 2.700 4.500 2.955 2.598 3.600 0.102 20 0 "[ . 1 . 2]" 1
50 1 56 THR HG1 1 57 LYS H 3.400 2.500 4.300 3.470 2.837 3.993 . 0 0 "[ . 1 . 2]" 1
51 1 56 THR HA 1 70 LYS H 2.300 . 2.900 3.265 3.160 3.430 0.530 19 2 "[ . 1 - . +2]" 1
52 1 58 THR HG1 1 70 LYS H 2.700 . 3.400 2.779 1.957 3.286 0.043 11 0 "[ . 1 . 2]" 1
53 1 57 LYS H 1 57 LYS HA 4.000 3.000 5.000 3.020 3.013 3.025 . 0 0 "[ . 1 . 2]" 1
54 1 57 LYS HA 1 58 THR H 2.000 . 2.500 2.160 2.147 2.170 . 0 0 "[ . 1 . 2]" 1
55 1 57 LYS H 1 57 LYS QB 4.400 3.300 5.500 2.966 2.752 3.039 0.548 15 4 "[ . 1 * *+ -]" 1
56 1 57 LYS QB 1 58 THR H 3.500 2.600 4.400 3.559 3.439 3.871 . 0 0 "[ . 1 . 2]" 1
57 1 58 THR H 1 58 THR HB 3.000 2.200 3.800 3.318 2.522 3.800 0.000 6 0 "[ . 1 . 2]" 1
58 1 58 THR H 1 58 THR HG1 3.400 2.500 4.300 2.626 2.407 3.111 0.093 5 0 "[ . 1 . 2]" 1
59 1 58 THR HA 1 59 VAL H 2.400 . 3.000 2.192 2.170 2.226 . 0 0 "[ . 1 . 2]" 1
60 1 58 THR HG1 1 59 VAL H 3.200 2.400 4.000 3.364 2.473 3.977 . 0 0 "[ . 1 . 2]" 1
61 1 58 THR HG1 1 69 THR H 2.900 2.200 3.600 2.985 2.523 3.497 . 0 0 "[ . 1 . 2]" 1
62 1 68 THR HG1 1 69 THR H 2.700 . 3.400 2.486 1.985 3.195 0.015 2 0 "[ . 1 . 2]" 1
63 1 58 THR HA 1 70 LYS H 3.200 2.400 4.000 3.385 3.246 3.597 . 0 0 "[ . 1 . 2]" 1
64 1 59 VAL H 1 59 VAL HA 4.200 3.000 5.400 2.995 2.992 2.998 0.008 19 0 "[ . 1 . 2]" 1
65 1 59 VAL H 1 59 VAL HB 3.600 2.700 4.500 3.905 3.817 3.941 . 0 0 "[ . 1 . 2]" 1
66 1 59 VAL H 1 59 VAL QG 3.200 2.400 4.000 2.221 2.193 2.234 0.207 9 0 "[ . 1 . 2]" 1
67 1 59 VAL HA 1 60 THR H 2.700 . 3.400 2.146 2.121 2.178 . 0 0 "[ . 1 . 2]" 1
68 1 59 VAL HB 1 60 THR H 2.700 . 3.400 3.463 3.391 3.503 0.103 8 0 "[ . 1 . 2]" 1
69 1 59 VAL QG 1 60 THR H 3.400 2.500 4.300 3.556 3.523 3.578 . 0 0 "[ . 1 . 2]" 1
70 1 60 THR HA 1 61 ASN H 2.400 . 3.000 2.218 2.163 2.277 . 0 0 "[ . 1 . 2]" 1
71 1 60 THR HG1 1 61 ASN H 3.300 2.500 4.100 3.651 2.576 4.040 . 0 0 "[ . 1 . 2]" 1
72 1 64 GLY H 1 66 THR HG1 3.200 2.400 4.000 4.050 4.002 4.121 0.121 19 0 "[ . 1 . 2]" 1
73 1 61 ASN HA 1 62 ALA H 3.700 2.800 4.600 2.485 2.421 2.582 0.379 6 0 "[ . 1 . 2]" 1
74 1 61 ASN H 1 61 ASN HB3 4.300 3.200 5.400 3.228 2.944 3.814 0.256 2 0 "[ . 1 . 2]" 1
75 1 61 ASN HB3 1 62 ALA H 4.400 3.300 5.500 3.453 3.193 4.016 0.107 10 0 "[ . 1 . 2]" 1
76 1 61 ASN HB3 1 63 ASP H 4.500 3.400 5.600 3.349 3.178 3.577 0.222 16 0 "[ . 1 . 2]" 1
77 1 61 ASN H 1 61 ASN HB2 4.100 3.100 5.100 3.096 2.822 3.687 0.278 10 0 "[ . 1 . 2]" 1
78 1 61 ASN HB2 1 62 ALA H 4.400 3.300 5.500 3.948 3.714 4.149 . 0 0 "[ . 1 . 2]" 1
79 1 61 ASN HB2 1 63 ASP H 5.000 3.700 6.300 4.307 3.499 4.909 0.201 11 0 "[ . 1 . 2]" 1
80 1 62 ALA H 1 62 ALA HA 3.700 2.800 4.600 2.861 2.821 2.895 . 0 0 "[ . 1 . 2]" 1
81 1 62 ALA HA 1 63 ASP H 4.200 3.100 5.300 3.538 3.350 3.614 . 0 0 "[ . 1 . 2]" 1
82 1 62 ALA H 1 62 ALA MB 2.600 . 3.200 2.234 2.222 2.247 . 0 0 "[ . 1 . 2]" 1
83 1 62 ALA MB 1 63 ASP H 3.200 2.400 4.000 2.772 2.535 3.131 . 0 0 "[ . 1 . 2]" 1
84 1 63 ASP H 1 63 ASP HA 2.900 2.200 3.600 2.874 2.848 2.914 . 0 0 "[ . 1 . 2]" 1
85 1 63 ASP HA 1 64 GLY H 3.300 2.500 4.100 3.248 3.197 3.332 . 0 0 "[ . 1 . 2]" 1
86 1 63 ASP H 1 63 ASP QB 2.400 . 3.000 2.476 2.265 2.704 . 0 0 "[ . 1 . 2]" 1
87 1 63 ASP QB 1 64 GLY H 4.100 3.100 5.100 3.591 3.362 3.912 . 0 0 "[ . 1 . 2]" 1
88 1 64 GLY H 1 64 GLY HA3 3.100 2.300 3.900 2.970 2.944 2.991 . 0 0 "[ . 1 . 2]" 1
89 1 64 GLY HA3 1 65 ARG H 4.800 3.600 6.000 3.418 3.379 3.448 0.221 7 0 "[ . 1 . 2]" 1
90 1 64 GLY H 1 64 GLY HA2 2.800 2.100 3.500 2.391 2.369 2.410 . 0 0 "[ . 1 . 2]" 1
91 1 64 GLY HA2 1 65 ARG H 4.300 3.200 5.400 3.255 3.205 3.322 . 0 0 "[ . 1 . 2]" 1
92 1 65 ARG H 1 65 ARG HA 3.300 2.500 4.100 2.945 2.870 2.987 . 0 0 "[ . 1 . 2]" 1
93 1 65 ARG HA 1 66 THR H 2.200 . 2.800 2.265 2.192 2.384 . 0 0 "[ . 1 . 2]" 1
94 1 65 ARG H 1 65 ARG QB 2.200 . 2.800 2.287 2.121 2.374 . 0 0 "[ . 1 . 2]" 1
95 1 65 ARG H 1 65 ARG QG 3.900 2.900 4.900 3.737 2.863 4.091 0.037 8 0 "[ . 1 . 2]" 1
96 1 66 THR HB 1 67 GLU H 4.100 3.100 5.100 4.015 3.002 4.483 0.098 17 0 "[ . 1 . 2]" 1
97 1 65 ARG H 1 66 THR HG1 4.300 3.200 5.400 3.586 3.479 3.834 . 0 0 "[ . 1 . 2]" 1
98 1 66 THR H 1 66 THR HB 3.000 2.200 3.800 3.709 2.593 3.895 0.095 4 0 "[ . 1 . 2]" 1
99 1 66 THR HA 1 67 GLU H 2.800 2.100 3.500 2.325 2.180 2.533 . 0 0 "[ . 1 . 2]" 1
100 1 66 THR HG1 1 67 GLU H 3.300 2.500 4.100 3.919 3.393 4.108 0.008 18 0 "[ . 1 . 2]" 1
101 1 67 GLU H 1 67 GLU HA 2.900 2.200 3.600 2.972 2.960 2.994 . 0 0 "[ . 1 . 2]" 1
102 1 67 GLU HA 1 68 THR H 1.900 . 2.400 2.187 2.155 2.228 . 0 0 "[ . 1 . 2]" 1
103 1 66 THR H 1 67 GLU HA 3.700 2.800 4.600 4.616 4.380 4.743 0.143 17 0 "[ . 1 . 2]" 1
104 1 67 GLU QB 1 68 THR H 4.200 3.200 5.200 3.310 3.147 3.893 0.053 19 0 "[ . 1 . 2]" 1
105 1 67 GLU QG 1 68 THR H 4.400 3.300 5.500 4.151 3.186 4.671 0.114 12 0 "[ . 1 . 2]" 1
106 1 70 LYS H 1 71 GLU QG 3.500 2.600 4.400 3.902 3.674 4.176 . 0 0 "[ . 1 . 2]" 1
107 1 68 THR H 1 68 THR HA 4.000 3.000 5.000 2.994 2.980 3.006 0.020 5 0 "[ . 1 . 2]" 1
108 1 68 THR HA 1 69 THR H 2.800 2.100 3.500 2.184 2.149 2.205 . 0 0 "[ . 1 . 2]" 1
109 1 59 VAL H 1 68 THR HA 3.100 2.300 3.900 3.789 3.375 3.938 0.038 16 0 "[ . 1 . 2]" 1
110 1 68 THR H 1 68 THR HB 2.800 2.100 3.500 3.265 2.558 3.636 0.136 18 0 "[ . 1 . 2]" 1
111 1 68 THR H 1 68 THR HG1 3.300 2.500 4.100 2.704 2.424 3.424 0.076 10 0 "[ . 1 . 2]" 1
112 1 69 THR HB 1 70 LYS H 4.400 3.300 5.500 4.222 3.979 4.563 . 0 0 "[ . 1 . 2]" 1
113 1 70 LYS H 1 70 LYS QB 3.700 2.800 4.600 2.687 2.412 2.762 0.388 9 0 "[ . 1 . 2]" 1
114 1 70 LYS H 1 71 GLU HA 4.200 3.200 5.200 5.241 5.179 5.301 0.101 15 0 "[ . 1 . 2]" 1
115 1 72 VAL HA 1 73 VAL H 2.300 . 2.900 2.220 2.189 2.269 . 0 0 "[ . 1 . 2]" 1
116 1 72 VAL QG 1 73 VAL H 3.400 2.500 4.300 3.099 2.479 3.610 0.021 20 0 "[ . 1 . 2]" 1
117 1 73 VAL HA 1 74 LYS H 2.200 . 2.800 2.088 2.065 2.110 . 0 0 "[ . 1 . 2]" 1
118 1 73 VAL H 1 73 VAL QG 3.700 2.800 4.600 2.690 2.677 2.708 0.123 2 0 "[ . 1 . 2]" 1
119 1 53 LYS QB 1 54 VAL H 3.700 2.800 4.600 3.690 3.474 3.895 . 0 0 "[ . 1 . 2]" 1
120 1 73 VAL HB 1 74 LYS H 3.100 2.300 3.900 4.143 4.077 4.174 0.274 3 0 "[ . 1 . 2]" 1
121 1 73 VAL QG 1 74 LYS H 3.200 2.400 4.000 2.777 2.379 2.908 0.021 6 0 "[ . 1 . 2]" 1
122 1 74 LYS H 1 74 LYS HA 3.500 2.600 4.400 2.863 2.388 2.975 0.212 6 0 "[ . 1 . 2]" 1
123 1 74 LYS H 1 74 LYS QB 2.700 . 3.400 2.595 2.278 3.121 . 0 0 "[ . 1 . 2]" 1
124 1 75 SER HA 1 76 GLU H 2.800 2.100 3.500 2.587 2.192 3.361 . 0 0 "[ . 1 . 2]" 1
125 1 75 SER QB 1 79 SER H 3.000 2.200 3.800 3.566 2.724 3.854 0.054 2 0 "[ . 1 . 2]" 1
126 1 76 GLU HA 1 77 ASP H 3.300 2.500 4.100 3.246 2.441 3.587 0.059 20 0 "[ . 1 . 2]" 1
127 1 77 ASP H 1 77 ASP HA 3.300 2.500 4.100 2.898 2.362 3.006 0.138 20 0 "[ . 1 . 2]" 1
128 1 77 ASP HA 1 78 GLY H 3.200 2.400 4.000 3.180 2.384 3.575 0.016 14 0 "[ . 1 . 2]" 1
129 1 77 ASP H 1 77 ASP QB 2.600 . 3.200 2.875 2.485 3.253 0.053 14 0 "[ . 1 . 2]" 1
130 1 78 GLY H 1 78 GLY QA 2.700 . 3.400 2.309 2.236 2.532 . 0 0 "[ . 1 . 2]" 1
131 1 78 GLY QA 1 81 CYS H 2.800 2.100 3.500 3.318 2.720 3.576 0.076 2 0 "[ . 1 . 2]" 1
132 1 79 SER H 1 79 SER HA 3.000 2.200 3.800 2.687 2.344 2.953 . 0 0 "[ . 1 . 2]" 1
133 1 79 SER H 1 79 SER QB 2.700 . 3.400 2.687 2.274 3.404 0.004 17 0 "[ . 1 . 2]" 1
134 1 80 ASP HA 1 81 CYS H 2.400 . 3.000 2.949 2.612 3.149 0.149 16 0 "[ . 1 . 2]" 1
135 1 81 CYS H 1 81 CYS HA 3.400 2.600 4.200 2.900 2.381 3.007 0.219 18 0 "[ . 1 . 2]" 1
136 1 81 CYS H 1 81 CYS QB 2.300 . 2.900 2.713 2.247 3.120 0.220 6 0 "[ . 1 . 2]" 1
137 1 82 GLY H 1 82 GLY QA 2.100 . 2.600 2.377 2.234 2.535 . 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 14
_Distance_constraint_stats_list.Viol_count 97
_Distance_constraint_stats_list.Viol_total 107.597
_Distance_constraint_stats_list.Viol_max 0.104
_Distance_constraint_stats_list.Viol_rms 0.0303
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0192
_Distance_constraint_stats_list.Viol_average_violations_only 0.0555
_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 53 LYS 0.919 0.091 4 0 "[ . 1 . 2]"
1 55 ILE 0.830 0.067 8 0 "[ . 1 . 2]"
1 57 LYS 2.192 0.104 2 0 "[ . 1 . 2]"
1 59 VAL 1.439 0.102 6 0 "[ . 1 . 2]"
1 67 GLU 1.439 0.102 6 0 "[ . 1 . 2]"
1 69 THR 2.192 0.104 2 0 "[ . 1 . 2]"
1 71 GLU 0.830 0.067 8 0 "[ . 1 . 2]"
1 73 VAL 0.919 0.091 4 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 59 VAL H 1 67 GLU O 1.900 . 2.500 2.310 2.182 2.503 0.003 17 0 "[ . 1 . 2]" 2
2 1 59 VAL N 1 67 GLU O 2.800 2.400 3.400 3.248 3.125 3.374 . 0 0 "[ . 1 . 2]" 2
3 1 57 LYS O 1 69 THR H 1.900 . 2.500 1.868 1.579 2.139 . 0 0 "[ . 1 . 2]" 2
4 1 57 LYS O 1 69 THR N 2.800 2.400 3.400 2.744 2.490 2.979 . 0 0 "[ . 1 . 2]" 2
5 1 57 LYS H 1 69 THR O 1.900 . 2.500 2.544 2.505 2.589 0.089 20 0 "[ . 1 . 2]" 2
6 1 57 LYS N 1 69 THR O 2.800 2.400 3.400 3.466 3.434 3.504 0.104 2 0 "[ . 1 . 2]" 2
7 1 53 LYS O 1 73 VAL H 1.900 . 2.500 2.047 1.812 2.302 . 0 0 "[ . 1 . 2]" 2
8 1 53 LYS O 1 73 VAL N 2.800 2.400 3.400 2.832 2.591 3.057 . 0 0 "[ . 1 . 2]" 2
9 1 53 LYS H 1 73 VAL O 1.900 . 2.500 2.541 2.428 2.591 0.091 4 0 "[ . 1 . 2]" 2
10 1 53 LYS N 1 73 VAL O 2.800 2.400 3.400 3.089 2.723 3.369 . 0 0 "[ . 1 . 2]" 2
11 1 55 ILE O 1 71 GLU H 1.900 . 2.500 2.542 2.504 2.567 0.067 8 0 "[ . 1 . 2]" 2
12 1 55 ILE O 1 71 GLU N 2.800 2.400 3.400 3.241 3.077 3.375 . 0 0 "[ . 1 . 2]" 2
13 1 59 VAL O 1 67 GLU H 1.900 . 2.500 2.571 2.491 2.602 0.102 6 0 "[ . 1 . 2]" 2
14 1 59 VAL O 1 67 GLU N 2.800 2.400 3.400 3.269 3.204 3.344 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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