NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
546502 |
2ls1   |
18405 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ls1
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 147
_Distance_constraint_stats_list.Viol_count 265
_Distance_constraint_stats_list.Viol_total 71.939
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0050
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0136
_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 0.021 0.006 5 0 "[ . 1 . 2]"
1 2 VAL 0.118 0.011 2 0 "[ . 1 . 2]"
1 3 TRP 0.300 0.020 10 0 "[ . 1 . 2]"
1 4 GLY 0.046 0.012 6 0 "[ . 1 . 2]"
1 5 GLY 0.305 0.021 9 0 "[ . 1 . 2]"
1 6 ASP 0.088 0.025 13 0 "[ . 1 . 2]"
1 7 CYS 1.177 0.054 14 0 "[ . 1 . 2]"
1 8 THR 0.247 0.031 19 0 "[ . 1 . 2]"
1 9 ASP 0.660 0.027 11 0 "[ . 1 . 2]"
1 10 PHE 0.988 0.039 12 0 "[ . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLY 0.536 0.039 12 0 "[ . 1 . 2]"
1 15 THR 1.005 0.048 7 0 "[ . 1 . 2]"
1 16 ALA 0.444 0.054 14 0 "[ . 1 . 2]"
1 17 TRP 0.355 0.021 9 0 "[ . 1 . 2]"
1 18 ILE 0.012 0.010 15 0 "[ . 1 . 2]"
1 19 CYS 0.219 0.019 19 0 "[ . 1 . 2]"
1 20 VAL 0.313 0.019 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 1 CYS H1 1 1 CYS QB 2.800 . 3.600 2.728 2.502 2.879 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS H1 1 2 VAL H 2.700 . 3.500 3.019 1.896 3.131 0.004 12 0 "[ . 1 . 2]" 1
3 1 1 CYS QB 1 2 VAL H 3.800 2.700 4.900 3.986 3.387 4.109 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS QB 1 2 VAL QG 4.000 2.800 5.200 3.853 3.411 4.124 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS H1 1 9 ASP HB3 2.700 . 3.500 2.314 2.281 2.362 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS H1 1 9 ASP HB2 2.700 . 3.500 2.947 2.927 2.976 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS QB 1 10 PHE QD 3.900 2.700 5.100 3.744 2.694 4.981 0.006 5 0 "[ . 1 . 2]" 1
8 1 1 CYS HA 1 14 GLY H 2.900 . 3.800 3.168 2.867 3.288 . 0 0 "[ . 1 . 2]" 1
9 1 1 CYS QB 1 14 GLY H 4.100 2.900 5.300 4.478 3.508 4.963 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL H 1 2 VAL HB 3.400 2.400 4.400 3.841 3.651 3.896 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL H 1 2 VAL QG 2.500 . 3.300 2.208 1.839 2.284 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 2 VAL QG 2.600 . 3.400 2.254 2.242 2.271 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL HA 1 2 VAL HB 2.400 . 3.100 2.523 2.486 2.542 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL MG1 1 2 VAL MG2 2.400 . 3.100 2.147 2.144 2.162 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL HB 1 2 VAL QG 2.200 . 2.600 1.940 1.939 1.943 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL HB 1 3 TRP H 2.100 . 2.700 1.990 1.941 2.360 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL QG 1 3 TRP H 3.000 2.100 3.900 2.851 2.798 3.164 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL QG 1 5 GLY H 4.000 2.800 5.200 4.318 4.094 4.644 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL H 1 9 ASP QB 3.300 2.300 4.300 4.251 3.470 4.311 0.011 2 0 "[ . 1 . 2]" 1
20 1 2 VAL QG 1 15 THR HB 3.400 2.400 4.400 3.755 3.601 4.408 0.008 12 0 "[ . 1 . 2]" 1
21 1 2 VAL H 1 16 ALA HA 3.700 2.600 4.800 3.756 3.366 3.937 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL QG 1 16 ALA HA 2.800 . 3.600 2.000 1.992 2.029 0.008 6 0 "[ . 1 . 2]" 1
23 1 2 VAL QG 1 16 ALA H 4.400 3.100 5.700 3.728 3.602 3.995 . 0 0 "[ . 1 . 2]" 1
24 1 2 VAL QG 1 16 ALA MB 3.700 2.600 4.800 3.288 3.183 3.385 . 0 0 "[ . 1 . 2]" 1
25 1 2 VAL HB 1 17 TRP HE1 3.700 2.600 4.800 3.521 3.224 4.030 . 0 0 "[ . 1 . 2]" 1
26 1 2 VAL HB 1 17 TRP HZ2 3.600 2.500 4.700 2.873 2.802 2.984 . 0 0 "[ . 1 . 2]" 1
27 1 2 VAL QG 1 17 TRP HD1 3.000 2.100 3.900 3.285 3.109 3.600 . 0 0 "[ . 1 . 2]" 1
28 1 2 VAL QG 1 17 TRP H 3.600 2.500 4.700 2.855 2.603 3.108 . 0 0 "[ . 1 . 2]" 1
29 1 2 VAL QG 1 17 TRP HE1 3.000 2.100 3.900 2.977 2.874 3.381 . 0 0 "[ . 1 . 2]" 1
30 1 3 TRP H 1 3 TRP HB2 2.600 . 3.400 3.205 2.939 3.253 . 0 0 "[ . 1 . 2]" 1
31 1 3 TRP H 1 3 TRP HB3 2.600 . 3.400 2.862 2.604 2.938 . 0 0 "[ . 1 . 2]" 1
32 1 3 TRP H 1 3 TRP HD1 4.100 2.900 5.300 5.313 5.305 5.320 0.020 10 0 "[ . 1 . 2]" 1
33 1 3 TRP QB 1 3 TRP HE3 3.000 2.100 3.900 2.616 2.324 2.710 . 0 0 "[ . 1 . 2]" 1
34 1 3 TRP QB 1 3 TRP HD1 3.200 2.200 4.200 2.674 2.624 2.858 . 0 0 "[ . 1 . 2]" 1
35 1 3 TRP QB 1 4 GLY H 3.500 2.400 4.600 3.593 3.478 3.699 . 0 0 "[ . 1 . 2]" 1
36 1 3 TRP HD1 1 4 GLY H 3.900 2.700 5.100 3.843 3.261 4.095 . 0 0 "[ . 1 . 2]" 1
37 1 3 TRP HD1 1 4 GLY QA 3.600 2.500 4.700 4.112 3.887 4.712 0.012 6 0 "[ . 1 . 2]" 1
38 1 3 TRP H 1 17 TRP HE1 3.800 2.700 4.900 3.682 3.304 4.246 . 0 0 "[ . 1 . 2]" 1
39 1 3 TRP H 1 17 TRP HZ2 3.800 2.700 4.900 3.548 3.136 3.912 . 0 0 "[ . 1 . 2]" 1
40 1 4 GLY H 1 4 GLY QA 2.300 . 3.000 2.141 2.115 2.163 . 0 0 "[ . 1 . 2]" 1
41 1 4 GLY H 1 5 GLY H 2.700 . 3.500 2.470 2.210 2.701 . 0 0 "[ . 1 . 2]" 1
42 1 4 GLY QA 1 5 GLY H 3.200 2.200 4.200 2.583 2.506 2.713 . 0 0 "[ . 1 . 2]" 1
43 1 4 GLY H 1 15 THR MG 3.500 2.400 4.600 3.390 3.105 3.951 . 0 0 "[ . 1 . 2]" 1
44 1 4 GLY QA 1 17 TRP HE1 3.100 2.200 4.000 3.542 3.026 3.808 . 0 0 "[ . 1 . 2]" 1
45 1 5 GLY H 1 5 GLY QA 2.400 . 3.100 2.329 2.276 2.361 . 0 0 "[ . 1 . 2]" 1
46 1 5 GLY QA 1 6 ASP H 2.500 . 3.300 2.286 2.258 2.311 . 0 0 "[ . 1 . 2]" 1
47 1 5 GLY QA 1 7 CYS H 3.300 2.300 4.300 3.527 3.361 3.688 . 0 0 "[ . 1 . 2]" 1
48 1 5 GLY H 1 15 THR HB 2.300 . 3.000 3.003 2.922 3.018 0.018 12 0 "[ . 1 . 2]" 1
49 1 5 GLY H 1 15 THR MG 3.100 2.200 4.000 2.592 2.327 3.115 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLY H 1 17 TRP HD1 3.400 2.400 4.400 4.323 4.156 4.411 0.011 11 0 "[ . 1 . 2]" 1
51 1 5 GLY H 1 17 TRP HE1 3.600 2.500 4.700 4.580 4.163 4.721 0.021 9 0 "[ . 1 . 2]" 1
52 1 5 GLY QA 1 17 TRP HA 3.300 2.300 4.300 2.956 2.557 3.417 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLY QA 1 17 TRP HD1 2.800 . 3.600 2.181 2.075 2.295 . 0 0 "[ . 1 . 2]" 1
54 1 5 GLY QA 1 17 TRP HE1 4.000 2.800 5.200 3.610 3.356 3.783 . 0 0 "[ . 1 . 2]" 1
55 1 6 ASP H 1 6 ASP QB 2.700 . 3.500 2.396 2.254 2.727 . 0 0 "[ . 1 . 2]" 1
56 1 6 ASP H 1 7 CYS H 2.400 . 3.100 2.269 2.050 2.424 . 0 0 "[ . 1 . 2]" 1
57 1 6 ASP QB 1 7 CYS H 3.800 2.700 4.900 2.814 2.675 3.710 0.025 13 0 "[ . 1 . 2]" 1
58 1 7 CYS H 1 7 CYS HA 2.700 . 3.500 2.942 2.926 2.953 . 0 0 "[ . 1 . 2]" 1
59 1 7 CYS H 1 7 CYS HB3 3.100 2.200 4.000 3.312 3.076 3.800 . 0 0 "[ . 1 . 2]" 1
60 1 7 CYS H 1 7 CYS HB2 3.100 2.200 4.000 3.455 2.411 3.783 . 0 0 "[ . 1 . 2]" 1
61 1 7 CYS HA 1 8 THR H 2.600 . 3.400 3.147 3.014 3.283 . 0 0 "[ . 1 . 2]" 1
62 1 7 CYS QB 1 8 THR H 2.700 . 3.500 1.888 1.869 1.900 0.031 19 0 "[ . 1 . 2]" 1
63 1 7 CYS H 1 15 THR HA 3.900 2.700 5.100 4.833 4.668 4.949 . 0 0 "[ . 1 . 2]" 1
64 1 7 CYS H 1 15 THR HB 2.800 . 3.600 3.633 3.611 3.648 0.048 7 0 "[ . 1 . 2]" 1
65 1 7 CYS H 1 15 THR MG 3.700 2.600 4.800 4.490 4.374 4.543 . 0 0 "[ . 1 . 2]" 1
66 1 7 CYS QB 1 16 ALA MB 4.200 2.900 5.500 3.434 2.846 3.800 0.054 14 0 "[ . 1 . 2]" 1
67 1 8 THR H 1 8 THR HA 3.100 2.200 4.000 2.923 2.908 2.931 . 0 0 "[ . 1 . 2]" 1
68 1 8 THR H 1 8 THR HB 2.700 . 3.500 2.760 2.728 2.820 . 0 0 "[ . 1 . 2]" 1
69 1 8 THR H 1 8 THR MG 3.500 2.400 4.600 3.932 3.919 3.954 . 0 0 "[ . 1 . 2]" 1
70 1 8 THR HA 1 8 THR HB 2.600 . 3.400 3.071 3.065 3.075 . 0 0 "[ . 1 . 2]" 1
71 1 8 THR HA 1 8 THR MG 3.000 2.100 3.900 2.377 2.339 2.408 . 0 0 "[ . 1 . 2]" 1
72 1 8 THR HB 1 9 ASP H 3.300 2.300 4.300 4.056 4.014 4.086 . 0 0 "[ . 1 . 2]" 1
73 1 8 THR MG 1 9 ASP H 3.000 2.100 3.900 2.483 2.451 2.521 . 0 0 "[ . 1 . 2]" 1
74 1 8 THR MG 1 10 PHE H 3.100 2.200 4.000 3.609 3.572 3.672 . 0 0 "[ . 1 . 2]" 1
75 1 8 THR MG 1 10 PHE HA 3.600 2.500 4.700 3.557 3.418 3.858 . 0 0 "[ . 1 . 2]" 1
76 1 8 THR MG 1 11 LEU HA 3.000 2.100 3.900 2.395 2.215 2.738 . 0 0 "[ . 1 . 2]" 1
77 1 8 THR MG 1 14 GLY H 3.800 2.700 4.900 3.680 3.583 3.772 . 0 0 "[ . 1 . 2]" 1
78 1 8 THR HA 1 15 THR HA 2.200 . 2.600 2.019 1.980 2.051 . 0 0 "[ . 1 . 2]" 1
79 1 8 THR HA 1 15 THR HB 3.900 2.700 5.100 4.064 3.959 4.196 . 0 0 "[ . 1 . 2]" 1
80 1 8 THR HA 1 15 THR MG 3.100 2.200 4.000 3.703 3.614 3.759 . 0 0 "[ . 1 . 2]" 1
81 1 8 THR HA 1 16 ALA H 3.300 2.300 4.300 3.162 2.878 3.373 . 0 0 "[ . 1 . 2]" 1
82 1 9 ASP H 1 9 ASP QB 3.100 2.200 4.000 3.043 3.004 3.069 . 0 0 "[ . 1 . 2]" 1
83 1 9 ASP HA 1 9 ASP QB 2.500 . 3.300 2.150 2.142 2.160 . 0 0 "[ . 1 . 2]" 1
84 1 9 ASP HA 1 10 PHE H 2.900 . 3.800 3.483 3.459 3.496 . 0 0 "[ . 1 . 2]" 1
85 1 9 ASP H 1 10 PHE H 2.400 . 3.100 3.122 3.116 3.127 0.027 11 0 "[ . 1 . 2]" 1
86 1 9 ASP H 1 15 THR H 3.600 2.500 4.700 4.705 4.678 4.721 0.021 10 0 "[ . 1 . 2]" 1
87 1 9 ASP H 1 15 THR HA 2.500 . 3.300 3.258 3.172 3.305 0.005 6 0 "[ . 1 . 2]" 1
88 1 9 ASP H 1 15 THR MG 4.200 2.900 5.500 5.003 4.936 5.039 . 0 0 "[ . 1 . 2]" 1
89 1 9 ASP HA 1 16 ALA MB 2.600 . 3.400 2.691 2.602 2.738 . 0 0 "[ . 1 . 2]" 1
90 1 9 ASP QB 1 16 ALA HA 3.600 2.500 4.700 3.810 3.604 3.948 . 0 0 "[ . 1 . 2]" 1
91 1 9 ASP QB 1 16 ALA MB 2.800 . 3.600 2.355 2.230 2.553 . 0 0 "[ . 1 . 2]" 1
92 1 10 PHE H 1 10 PHE QB 2.900 . 3.800 2.334 2.240 2.415 . 0 0 "[ . 1 . 2]" 1
93 1 10 PHE HA 1 10 PHE QB 2.900 . 3.800 2.469 2.433 2.499 . 0 0 "[ . 1 . 2]" 1
94 1 10 PHE HA 1 10 PHE QD 3.400 2.400 4.400 2.788 2.551 2.918 . 0 0 "[ . 1 . 2]" 1
95 1 10 PHE HA 1 11 LEU H 2.800 . 3.600 2.339 2.309 2.408 . 0 0 "[ . 1 . 2]" 1
96 1 10 PHE H 1 13 CYS QB 2.900 . 3.800 2.954 2.800 3.190 . 0 0 "[ . 1 . 2]" 1
97 1 10 PHE QB 1 13 CYS QB 2.900 . 3.800 2.119 2.073 2.165 . 0 0 "[ . 1 . 2]" 1
98 1 10 PHE H 1 14 GLY H 3.200 2.200 4.200 3.752 3.677 3.818 . 0 0 "[ . 1 . 2]" 1
99 1 10 PHE HB3 1 14 GLY H 4.100 2.900 5.300 5.258 3.956 5.339 0.039 12 0 "[ . 1 . 2]" 1
100 1 10 PHE HB2 1 14 GLY H 4.100 2.900 5.300 4.210 4.013 5.336 0.036 17 0 "[ . 1 . 2]" 1
101 1 11 LEU HA 1 11 LEU HG 2.600 . 3.400 3.057 2.404 3.250 . 0 0 "[ . 1 . 2]" 1
102 1 11 LEU HA 1 12 GLY H 2.200 . 2.600 2.180 2.171 2.186 . 0 0 "[ . 1 . 2]" 1
103 1 12 GLY H 1 12 GLY QA 2.500 . 3.300 2.202 2.156 2.252 . 0 0 "[ . 1 . 2]" 1
104 1 13 CYS QB 1 14 GLY H 2.400 . 3.100 2.080 1.981 2.199 . 0 0 "[ . 1 . 2]" 1
105 1 14 GLY H 1 14 GLY QA 2.400 . 3.100 2.467 2.457 2.474 . 0 0 "[ . 1 . 2]" 1
106 1 14 GLY H 1 15 THR H 3.700 2.600 4.800 4.361 4.348 4.390 . 0 0 "[ . 1 . 2]" 1
107 1 14 GLY QA 1 15 THR H 2.100 . 2.700 2.395 2.371 2.413 . 0 0 "[ . 1 . 2]" 1
108 1 14 GLY QA 1 15 THR HA 3.700 2.600 4.800 3.949 3.934 3.969 . 0 0 "[ . 1 . 2]" 1
109 1 14 GLY H 1 15 THR MG 4.300 3.000 5.600 5.203 5.151 5.248 . 0 0 "[ . 1 . 2]" 1
110 1 14 GLY QA 1 15 THR MG 2.900 . 3.800 3.376 3.322 3.487 . 0 0 "[ . 1 . 2]" 1
111 1 15 THR H 1 15 THR MG 2.900 . 3.800 2.386 2.306 2.494 . 0 0 "[ . 1 . 2]" 1
112 1 15 THR HA 1 15 THR HB 2.300 . 3.000 2.531 2.509 2.567 . 0 0 "[ . 1 . 2]" 1
113 1 15 THR HB 1 15 THR MG 2.100 . 2.700 2.182 2.175 2.190 . 0 0 "[ . 1 . 2]" 1
114 1 15 THR HA 1 15 THR MG 2.500 . 3.300 2.293 2.268 2.309 . 0 0 "[ . 1 . 2]" 1
115 1 15 THR H 1 16 ALA H 3.600 2.500 4.700 4.360 4.334 4.385 . 0 0 "[ . 1 . 2]" 1
116 1 15 THR HA 1 16 ALA H 2.400 . 3.100 2.696 2.611 2.776 . 0 0 "[ . 1 . 2]" 1
117 1 15 THR HA 1 16 ALA MB 3.700 2.600 4.800 4.170 4.070 4.233 . 0 0 "[ . 1 . 2]" 1
118 1 15 THR HB 1 16 ALA H 2.100 . 2.700 2.133 2.080 2.253 . 0 0 "[ . 1 . 2]" 1
119 1 15 THR MG 1 16 ALA H 3.400 2.400 4.400 3.606 3.568 3.669 . 0 0 "[ . 1 . 2]" 1
120 1 16 ALA H 1 16 ALA MB 2.700 . 3.500 2.720 2.663 2.806 . 0 0 "[ . 1 . 2]" 1
121 1 16 ALA HA 1 16 ALA MB 2.300 . 3.000 2.177 2.159 2.189 . 0 0 "[ . 1 . 2]" 1
122 1 16 ALA HA 1 17 TRP HD1 3.600 2.500 4.700 4.710 4.703 4.716 0.016 16 0 "[ . 1 . 2]" 1
123 1 16 ALA HA 1 17 TRP H 2.400 . 3.100 2.354 2.253 2.441 . 0 0 "[ . 1 . 2]" 1
124 1 16 ALA MB 1 17 TRP HD1 4.500 3.100 5.900 5.417 5.218 5.499 . 0 0 "[ . 1 . 2]" 1
125 1 16 ALA MB 1 18 ILE H 4.000 2.800 5.200 3.519 3.050 3.880 . 0 0 "[ . 1 . 2]" 1
126 1 16 ALA MB 1 19 CYS H 4.200 2.900 5.500 4.979 4.533 5.375 . 0 0 "[ . 1 . 2]" 1
127 1 16 ALA MB 1 19 CYS HA 3.800 2.700 4.900 4.076 2.866 4.901 0.001 14 0 "[ . 1 . 2]" 1
128 1 17 TRP H 1 17 TRP QB 2.600 . 3.400 2.419 2.392 2.485 . 0 0 "[ . 1 . 2]" 1
129 1 17 TRP H 1 17 TRP HD1 3.300 2.300 4.300 3.985 3.861 4.079 . 0 0 "[ . 1 . 2]" 1
130 1 17 TRP HA 1 17 TRP HD1 2.600 . 3.400 2.394 2.322 2.458 . 0 0 "[ . 1 . 2]" 1
131 1 17 TRP HB2 1 17 TRP HD1 3.400 2.400 4.400 3.937 3.926 3.951 . 0 0 "[ . 1 . 2]" 1
132 1 17 TRP HB3 1 17 TRP HD1 3.400 2.400 4.400 3.282 3.197 3.377 . 0 0 "[ . 1 . 2]" 1
133 1 17 TRP QB 1 17 TRP HE3 3.300 2.300 4.300 2.335 2.314 2.354 . 0 0 "[ . 1 . 2]" 1
134 1 17 TRP H 1 18 ILE H 2.700 . 3.500 2.497 2.290 2.783 . 0 0 "[ . 1 . 2]" 1
135 1 18 ILE HA 1 18 ILE QG 3.200 2.200 4.200 2.693 2.315 3.364 . 0 0 "[ . 1 . 2]" 1
136 1 18 ILE HB 1 18 ILE QG 2.900 . 3.800 2.372 2.181 2.531 . 0 0 "[ . 1 . 2]" 1
137 1 18 ILE HA 1 19 CYS H 2.300 . 3.000 2.196 2.160 2.276 . 0 0 "[ . 1 . 2]" 1
138 1 18 ILE HB 1 19 CYS H 3.500 2.400 4.600 4.106 2.748 4.372 . 0 0 "[ . 1 . 2]" 1
139 1 18 ILE MG 1 19 CYS H 3.100 2.200 4.000 3.002 2.670 4.010 0.010 15 0 "[ . 1 . 2]" 1
140 1 19 CYS H 1 19 CYS HA 2.800 . 3.600 2.907 2.865 2.945 . 0 0 "[ . 1 . 2]" 1
141 1 19 CYS H 1 19 CYS QB 2.700 . 3.500 2.842 2.366 3.335 . 0 0 "[ . 1 . 2]" 1
142 1 19 CYS HA 1 19 CYS QB 2.600 . 3.400 2.356 2.191 2.451 . 0 0 "[ . 1 . 2]" 1
143 1 19 CYS HA 1 20 VAL H 2.800 . 3.600 2.959 2.281 3.610 0.010 13 0 "[ . 1 . 2]" 1
144 1 19 CYS QB 1 20 VAL H 3.400 2.400 4.400 2.565 2.381 3.483 0.019 19 0 "[ . 1 . 2]" 1
145 1 20 VAL H 1 20 VAL HA 3.100 2.200 4.000 2.882 2.856 2.912 . 0 0 "[ . 1 . 2]" 1
146 1 20 VAL H 1 20 VAL HB 3.700 2.600 4.800 2.995 2.582 3.632 0.018 19 0 "[ . 1 . 2]" 1
147 1 20 VAL HA 1 20 VAL HB 3.400 2.400 4.400 2.628 2.399 3.063 0.001 8 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 20
_Distance_constraint_stats_list.Viol_total 74.162
_Distance_constraint_stats_list.Viol_max 0.190
_Distance_constraint_stats_list.Viol_rms 0.0695
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0309
_Distance_constraint_stats_list.Viol_average_violations_only 0.1854
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 3.708 0.190 18 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 3.708 0.190 18 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ILE 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 7 CYS QB 1 16 ALA MB 3.300 2.300 4.300 3.276 2.809 3.558 . 0 0 "[ . 1 . 2]" 2
2 1 8 THR HA 1 9 ASP H 2.100 . 2.700 2.250 2.234 2.267 . 0 0 "[ . 1 . 2]" 2
3 1 1 CYS HA 1 14 GLY QA 2.600 . 3.400 2.504 2.296 2.687 . 0 0 "[ . 1 . 2]" 2
4 1 18 ILE HA 1 18 ILE MD 2.600 . 3.400 2.288 2.036 3.069 . 0 0 "[ . 1 . 2]" 2
5 1 9 ASP H 1 11 LEU HA 3.600 2.500 4.700 4.261 4.165 4.376 . 0 0 "[ . 1 . 2]" 2
6 1 2 VAL H 1 15 THR HB 2.400 . 3.100 3.285 3.279 3.290 0.190 18 0 "[ . 1 . 2]" 2
stop_
save_
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