NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640787 |
6h7i   |
34305 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6h7i
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 105
_Distance_constraint_stats_list.Viol_count 367
_Distance_constraint_stats_list.Viol_total 421.093
_Distance_constraint_stats_list.Viol_max 0.364
_Distance_constraint_stats_list.Viol_rms 0.0406
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0574
_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 SER 0.045 0.007 17 0 "[ . 1 . 2]"
1 2 TRP 6.139 0.143 15 0 "[ . 1 . 2]"
1 3 THR 2.915 0.195 5 0 "[ . 1 . 2]"
1 4 TRP 2.267 0.074 7 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASN 0.412 0.026 13 0 "[ . 1 . 2]"
1 7 GLY 0.860 0.054 17 0 "[ . 1 . 2]"
1 8 LYS 0.444 0.054 13 0 "[ . 1 . 2]"
1 9 TRP 14.324 0.364 16 0 "[ . 1 . 2]"
1 10 THR 0.707 0.195 15 0 "[ . 1 . 2]"
1 11 TRP 1.578 0.052 17 0 "[ . 1 . 2]"
1 12 LYS 2.028 0.195 15 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 SER HA 1 1 SER QB 2.600 . 3.100 2.367 2.169 2.510 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 2 TRP H 2.800 . 3.400 2.625 2.455 2.693 . 0 0 "[ . 1 . 2]" 1
3 1 1 SER HA 1 2 TRP QB 3.600 . 4.300 4.282 4.207 4.307 0.007 17 0 "[ . 1 . 2]" 1
4 1 1 SER HA 1 2 TRP HD1 3.400 . 4.100 4.043 3.915 4.100 0.000 6 0 "[ . 1 . 2]" 1
5 1 1 SER HA 1 11 TRP HH2 3.400 . 4.100 4.096 3.998 4.103 0.003 17 0 "[ . 1 . 2]" 1
6 1 1 SER HA 1 11 TRP HZ3 3.200 . 3.800 2.745 2.657 2.890 . 0 0 "[ . 1 . 2]" 1
7 1 2 TRP H 1 2 TRP QB 3.100 . 3.700 2.295 2.256 2.315 . 0 0 "[ . 1 . 2]" 1
8 1 2 TRP H 1 2 TRP HD1 3.100 . 3.700 3.598 3.471 3.656 . 0 0 "[ . 1 . 2]" 1
9 1 2 TRP HA 1 2 TRP HD1 3.300 . 4.000 3.908 3.757 4.002 0.002 15 0 "[ . 1 . 2]" 1
10 1 2 TRP HA 1 2 TRP HD1 2.700 . 3.200 3.061 2.969 3.172 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP HA 1 3 THR H 2.500 . 3.000 2.316 2.291 2.384 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP HA 1 11 TRP HA 3.300 . 4.000 2.922 2.851 3.064 . 0 0 "[ . 1 . 2]" 1
13 1 2 TRP HA 1 12 LYS H 3.500 . 4.200 4.161 4.092 4.207 0.007 15 0 "[ . 1 . 2]" 1
14 1 2 TRP QB 1 2 TRP HD1 2.400 . 2.900 2.316 2.300 2.322 . 0 0 "[ . 1 . 2]" 1
15 1 2 TRP QB 1 2 TRP HZ3 2.800 . 3.400 3.538 3.533 3.543 0.143 15 0 "[ . 1 . 2]" 1
16 1 2 TRP QB 1 3 THR H 3.500 . 4.200 2.797 2.645 2.858 . 0 0 "[ . 1 . 2]" 1
17 1 2 TRP QB 1 9 TRP HE3 2.700 . 3.200 2.306 2.274 2.411 . 0 0 "[ . 1 . 2]" 1
18 1 2 TRP QB 1 9 TRP HZ3 3.300 . 4.000 2.653 2.618 2.705 . 0 0 "[ . 1 . 2]" 1
19 1 2 TRP HD1 1 11 TRP HE3 3.300 . 3.600 3.416 3.374 3.483 . 0 0 "[ . 1 . 2]" 1
20 1 2 TRP HD1 1 11 TRP HZ3 3.000 . 3.600 3.002 2.929 3.136 . 0 0 "[ . 1 . 2]" 1
21 1 2 TRP HD1 1 11 TRP HZ3 2.800 . 3.400 3.068 2.983 3.227 . 0 0 "[ . 1 . 2]" 1
22 1 2 TRP HE1 1 11 TRP HE3 3.500 . 4.200 3.457 3.341 3.538 . 0 0 "[ . 1 . 2]" 1
23 1 2 TRP HE1 1 11 TRP HZ3 3.200 . 3.800 3.807 3.801 3.816 0.016 5 0 "[ . 1 . 2]" 1
24 1 2 TRP HE3 1 3 THR H 3.400 . 4.100 2.486 2.474 2.514 . 0 0 "[ . 1 . 2]" 1
25 1 2 TRP HE3 1 9 TRP HB3 2.900 . 3.500 1.990 1.985 1.997 . 0 0 "[ . 1 . 2]" 1
26 1 2 TRP HE3 1 10 THR H 3.500 . 4.000 2.284 2.187 2.683 . 0 0 "[ . 1 . 2]" 1
27 1 2 TRP HE3 1 11 TRP HA 3.200 . 3.800 3.754 3.734 3.784 . 0 0 "[ . 1 . 2]" 1
28 1 2 TRP HE3 1 11 TRP HB2 3.500 . 4.200 4.226 4.219 4.240 0.040 15 0 "[ . 1 . 2]" 1
29 1 2 TRP HH2 1 11 TRP HB2 3.700 . 4.400 2.570 2.554 2.595 . 0 0 "[ . 1 . 2]" 1
30 1 2 TRP HZ3 1 3 THR H 3.700 . 4.400 4.489 4.474 4.532 0.132 17 0 "[ . 1 . 2]" 1
31 1 2 TRP HZ3 1 9 TRP HA 3.400 . 4.100 4.106 4.041 4.120 0.020 8 0 "[ . 1 . 2]" 1
32 1 2 TRP HZ3 1 9 TRP HA 2.600 . 3.100 2.226 2.218 2.235 . 0 0 "[ . 1 . 2]" 1
33 1 2 TRP HZ3 1 10 THR H 3.400 . 4.100 3.370 3.319 3.540 . 0 0 "[ . 1 . 2]" 1
34 1 2 TRP HZ3 1 10 THR MG 3.600 . 4.300 4.321 4.312 4.326 0.026 10 0 "[ . 1 . 2]" 1
35 1 2 TRP HZ3 1 11 TRP H 3.300 . 4.000 2.924 2.911 2.956 . 0 0 "[ . 1 . 2]" 1
36 1 2 TRP HZ3 1 11 TRP HA 3.500 . 4.200 4.207 4.135 4.219 0.019 7 0 "[ . 1 . 2]" 1
37 1 2 TRP HZ3 1 11 TRP HB2 3.200 . 3.800 3.495 3.446 3.562 . 0 0 "[ . 1 . 2]" 1
38 1 3 THR H 1 3 THR HB 3.500 . 4.100 3.023 2.686 3.833 . 0 0 "[ . 1 . 2]" 1
39 1 3 THR H 1 10 THR H 3.100 . 3.700 2.265 2.174 2.625 . 0 0 "[ . 1 . 2]" 1
40 1 3 THR HB 1 4 TRP H 3.500 . 4.200 4.004 3.465 4.206 0.006 20 0 "[ . 1 . 2]" 1
41 1 3 THR MG 1 12 LYS HB3 3.300 . 4.000 3.679 1.917 4.195 0.195 5 0 "[ . 1 . 2]" 1
42 1 4 TRP H 1 4 TRP HB2 3.100 . 3.700 2.570 2.515 2.584 . 0 0 "[ . 1 . 2]" 1
43 1 4 TRP H 1 4 TRP HB3 3.000 . 3.600 2.646 2.622 2.655 . 0 0 "[ . 1 . 2]" 1
44 1 4 TRP H 1 9 TRP HZ3 3.400 . 4.100 2.476 2.319 2.515 . 0 0 "[ . 1 . 2]" 1
45 1 4 TRP HA 1 4 TRP HE3 3.100 . 3.700 1.818 1.812 1.837 . 0 0 "[ . 1 . 2]" 1
46 1 4 TRP HB2 1 4 TRP HD1 3.000 . 3.600 3.386 3.382 3.394 . 0 0 "[ . 1 . 2]" 1
47 1 4 TRP HB2 1 4 TRP HE3 3.200 . 3.800 3.110 3.092 3.119 . 0 0 "[ . 1 . 2]" 1
48 1 4 TRP HB2 1 9 TRP HZ3 3.400 . 4.100 2.904 2.881 2.990 . 0 0 "[ . 1 . 2]" 1
49 1 4 TRP HB3 1 4 TRP HD1 2.700 . 3.200 2.522 2.517 2.525 . 0 0 "[ . 1 . 2]" 1
50 1 4 TRP HB3 1 4 TRP HE3 3.400 . 4.100 4.086 4.079 4.089 . 0 0 "[ . 1 . 2]" 1
51 1 4 TRP HE1 1 7 GLY H 3.600 . 4.300 3.757 3.716 3.778 . 0 0 "[ . 1 . 2]" 1
52 1 4 TRP HE3 1 4 TRP HZ2 3.300 . 4.000 3.743 3.730 3.747 . 0 0 "[ . 1 . 2]" 1
53 1 4 TRP HE3 1 8 LYS HA 4.000 . 4.800 4.243 4.235 4.259 . 0 0 "[ . 1 . 2]" 1
54 1 4 TRP HE3 1 9 TRP HD1 3.200 . 3.800 3.869 3.854 3.874 0.074 7 0 "[ . 1 . 2]" 1
55 1 4 TRP HE3 1 9 TRP HE1 3.500 . 4.200 4.124 4.082 4.142 . 0 0 "[ . 1 . 2]" 1
56 1 4 TRP HH2 1 4 TRP HZ3 2.400 . 2.900 2.447 2.446 2.447 . 0 0 "[ . 1 . 2]" 1
57 1 4 TRP HH2 1 8 LYS HA 3.700 . 4.400 3.385 3.303 3.421 . 0 0 "[ . 1 . 2]" 1
58 1 4 TRP HZ2 1 4 TRP HZ3 2.600 . 3.100 2.509 2.498 2.528 . 0 0 "[ . 1 . 2]" 1
59 1 4 TRP HZ2 1 7 GLY H 3.300 . 4.000 4.043 4.039 4.054 0.054 17 0 "[ . 1 . 2]" 1
60 1 4 TRP HZ2 1 7 GLY HA3 3.500 . 4.200 3.663 3.607 3.688 . 0 0 "[ . 1 . 2]" 1
61 1 4 TRP HZ3 1 8 LYS HA 3.200 . 3.800 2.711 2.698 2.729 . 0 0 "[ . 1 . 2]" 1
62 1 4 TRP HZ3 1 9 TRP H 3.600 . 4.300 2.343 2.311 2.362 . 0 0 "[ . 1 . 2]" 1
63 1 4 TRP HZ3 1 9 TRP HA 3.500 . 4.200 3.307 3.290 3.340 . 0 0 "[ . 1 . 2]" 1
64 1 4 TRP HZ3 1 9 TRP HE1 3.300 . 4.000 3.915 3.899 3.943 . 0 0 "[ . 1 . 2]" 1
65 1 5 GLU H 1 8 LYS H 3.100 . 3.700 2.549 2.527 2.595 . 0 0 "[ . 1 . 2]" 1
66 1 5 GLU HA 1 6 ASN H 2.900 . 3.500 2.126 2.124 2.127 . 0 0 "[ . 1 . 2]" 1
67 1 5 GLU HB2 1 5 GLU HG3 2.900 . 3.500 2.598 2.217 3.007 . 0 0 "[ . 1 . 2]" 1
68 1 5 GLU HB3 1 5 GLU HG2 3.000 . 3.600 2.510 2.207 2.949 . 0 0 "[ . 1 . 2]" 1
69 1 5 GLU HB3 1 5 GLU HG3 2.800 . 3.400 2.767 2.493 3.010 . 0 0 "[ . 1 . 2]" 1
70 1 6 ASN H 1 6 ASN HA 2.800 . 3.400 2.279 2.277 2.280 . 0 0 "[ . 1 . 2]" 1
71 1 6 ASN H 1 7 GLY H 3.700 . 4.000 3.000 2.977 3.005 . 0 0 "[ . 1 . 2]" 1
72 1 6 ASN HA 1 6 ASN HB3 3.000 . 3.600 2.883 2.721 2.931 . 0 0 "[ . 1 . 2]" 1
73 1 6 ASN HA 1 6 ASN HD21 3.100 . 3.700 1.968 1.953 2.001 . 0 0 "[ . 1 . 2]" 1
74 1 6 ASN HA 1 6 ASN HD22 2.700 . 3.200 3.221 3.218 3.226 0.026 13 0 "[ . 1 . 2]" 1
75 1 6 ASN HA 1 7 GLY H 2.800 . 3.400 2.749 2.747 2.750 . 0 0 "[ . 1 . 2]" 1
76 1 7 GLY H 1 7 GLY HA2 2.700 . 3.200 2.314 2.309 2.316 . 0 0 "[ . 1 . 2]" 1
77 1 7 GLY H 1 7 GLY HA3 2.900 . 3.500 2.880 2.874 2.883 . 0 0 "[ . 1 . 2]" 1
78 1 7 GLY HA2 1 8 LYS H 3.500 . 4.200 3.115 3.096 3.129 . 0 0 "[ . 1 . 2]" 1
79 1 7 GLY HA3 1 8 LYS H 3.400 . 4.100 3.451 3.446 3.459 . 0 0 "[ . 1 . 2]" 1
80 1 8 LYS H 1 8 LYS QG 3.500 . 4.200 4.163 4.102 4.254 0.054 13 0 "[ . 1 . 2]" 1
81 1 8 LYS HA 1 9 TRP H 2.700 . 3.200 2.189 2.185 2.192 . 0 0 "[ . 1 . 2]" 1
82 1 8 LYS QG 1 10 THR MG 3.400 . 4.100 4.015 3.738 4.131 0.031 5 0 "[ . 1 . 2]" 1
83 1 8 LYS QZ 1 9 TRP HD1 3.500 . 4.200 4.160 3.638 4.231 0.031 14 0 "[ . 1 . 2]" 1
84 1 9 TRP H 1 9 TRP HB2 3.000 . 3.600 2.220 2.202 2.242 . 0 0 "[ . 1 . 2]" 1
85 1 9 TRP H 1 9 TRP HB3 3.200 . 3.800 3.470 3.459 3.485 . 0 0 "[ . 1 . 2]" 1
86 1 9 TRP H 1 9 TRP HD1 3.100 . 3.700 3.761 3.737 3.778 0.078 5 0 "[ . 1 . 2]" 1
87 1 9 TRP HA 1 9 TRP HZ3 3.600 . 4.300 4.370 4.364 4.375 0.075 5 0 "[ . 1 . 2]" 1
88 1 9 TRP HA 1 10 THR H 2.500 . 3.000 2.212 2.177 2.225 . 0 0 "[ . 1 . 2]" 1
89 1 9 TRP HB2 1 9 TRP HD1 3.000 . 3.200 2.453 2.450 2.457 . 0 0 "[ . 1 . 2]" 1
90 1 9 TRP HB3 1 9 TRP HD1 2.800 . 3.100 3.457 3.452 3.464 0.364 16 0 "[ . 1 . 2]" 1
91 1 9 TRP HH2 1 9 TRP HZ3 2.100 . 2.500 2.435 2.435 2.436 . 0 0 "[ . 1 . 2]" 1
92 1 10 THR H 1 10 THR HB 3.200 . 3.800 3.255 3.158 3.676 . 0 0 "[ . 1 . 2]" 1
93 1 10 THR MG 1 12 LYS HB3 3.300 . 4.000 3.390 2.661 4.195 0.195 15 0 "[ . 1 . 2]" 1
94 1 11 TRP H 1 11 TRP HB2 3.200 . 3.800 2.799 2.743 2.878 . 0 0 "[ . 1 . 2]" 1
95 1 11 TRP H 1 11 TRP HB3 3.000 . 3.600 2.444 2.389 2.459 . 0 0 "[ . 1 . 2]" 1
96 1 11 TRP HA 1 11 TRP HB2 3.000 . 3.600 2.427 2.390 2.434 . 0 0 "[ . 1 . 2]" 1
97 1 11 TRP HA 1 11 TRP HE3 3.100 . 3.700 2.199 2.161 2.389 . 0 0 "[ . 1 . 2]" 1
98 1 11 TRP HA 1 12 LYS H 2.500 . 3.000 2.288 2.261 2.294 . 0 0 "[ . 1 . 2]" 1
99 1 11 TRP HB2 1 11 TRP HD1 3.600 . 3.800 3.595 3.582 3.664 . 0 0 "[ . 1 . 2]" 1
100 1 11 TRP HB2 1 11 TRP HE3 3.300 . 4.000 2.974 2.853 2.995 . 0 0 "[ . 1 . 2]" 1
101 1 11 TRP HB3 1 11 TRP HD1 3.100 . 3.100 2.552 2.550 2.564 . 0 0 "[ . 1 . 2]" 1
102 1 11 TRP HD1 1 12 LYS HA 3.500 . 4.200 4.212 4.208 4.237 0.037 17 0 "[ . 1 . 2]" 1
103 1 11 TRP HH2 1 11 TRP HZ3 2.500 . 3.000 2.442 2.441 2.443 . 0 0 "[ . 1 . 2]" 1
104 1 11 TRP HZ3 1 12 LYS H 3.500 . 4.200 4.221 4.212 4.252 0.052 17 0 "[ . 1 . 2]" 1
105 1 12 LYS H 1 12 LYS HB2 3.500 . 4.200 3.483 2.940 4.074 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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