NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372791 |
1dg0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dg0
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 86
_Distance_constraint_stats_list.Viol_count 392
_Distance_constraint_stats_list.Viol_total 478.864
_Distance_constraint_stats_list.Viol_max 0.511
_Distance_constraint_stats_list.Viol_rms 0.0402
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0139
_Distance_constraint_stats_list.Viol_average_violations_only 0.0611
_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 0.525 0.298 11 0 "[ . 1 . 2]"
1 2 HYP 3.509 0.511 7 1 "[ . + 1 . 2]"
1 3 DTR 6.492 0.122 2 0 "[ . 1 . 2]"
1 4 GLN 7.727 0.253 10 0 "[ . 1 . 2]"
1 5 PRO 8.181 0.260 13 0 "[ . 1 . 2]"
1 6 TRP 7.316 0.120 7 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 HA 1 2 HYP HA 0.000 . 4.300 2.389 1.951 2.929 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 3 DTR H 0.000 . 4.000 2.032 1.742 2.520 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 4 GLN H 0.000 . 4.200 3.202 2.747 3.519 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HB2 1 3 DTR H 0.000 . 5.300 4.024 3.323 4.521 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS HB3 1 2 HYP HA 0.000 . 3.800 3.053 2.178 4.098 0.298 11 0 "[ . 1 . 2]" 1
6 1 2 HYP HA 1 2 HYP HB2 0.000 . 3.900 2.281 2.235 2.367 . 0 0 "[ . 1 . 2]" 1
7 1 2 HYP HA 1 2 HYP HB3 0.000 . 3.700 2.870 2.797 2.944 . 0 0 "[ . 1 . 2]" 1
8 1 2 HYP HA 1 2 HYP HD1 0.000 . 4.200 4.043 2.770 4.711 0.511 7 1 "[ . + 1 . 2]" 1
9 1 2 HYP HA 1 2 HYP HG 0.000 . 4.500 4.096 4.018 4.138 . 0 0 "[ . 1 . 2]" 1
10 1 2 HYP HA 1 3 DTR H 0.000 . 3.700 2.185 2.106 2.293 . 0 0 "[ . 1 . 2]" 1
11 1 2 HYP HA 1 4 GLN H 0.000 . 4.600 4.437 4.014 4.650 0.050 18 0 "[ . 1 . 2]" 1
12 1 2 HYP HB2 1 2 HYP HD1 0.000 . 4.500 2.666 1.913 3.346 . 0 0 "[ . 1 . 2]" 1
13 1 2 HYP HB2 1 2 HYP HG 0.000 . 4.500 2.919 2.771 3.035 . 0 0 "[ . 1 . 2]" 1
14 1 2 HYP HB2 1 3 DTR H 0.000 . 4.200 4.088 3.814 4.235 0.035 17 0 "[ . 1 . 2]" 1
15 1 2 HYP HB2 1 3 DTR HD1 0.000 . 3.700 3.378 3.225 3.623 . 0 0 "[ . 1 . 2]" 1
16 1 2 HYP HB2 1 3 DTR HE1 0.000 . 4.500 4.517 4.432 4.563 0.063 14 0 "[ . 1 . 2]" 1
17 1 2 HYP HB2 1 4 GLN H 0.000 . 7.000 6.439 5.779 6.831 . 0 0 "[ . 1 . 2]" 1
18 1 2 HYP HB3 1 2 HYP HG 0.000 . 5.800 2.328 2.261 2.418 . 0 0 "[ . 1 . 2]" 1
19 1 2 HYP HB3 1 3 DTR HD1 0.000 . 3.700 2.133 1.982 2.548 . 0 0 "[ . 1 . 2]" 1
20 1 2 HYP HB3 1 3 DTR HE1 0.000 . 4.700 3.839 3.353 4.393 . 0 0 "[ . 1 . 2]" 1
21 1 2 HYP HD1 1 2 HYP HG 0.000 . 3.700 2.463 2.080 2.861 . 0 0 "[ . 1 . 2]" 1
22 1 3 DTR H 1 3 DTR HA 0.000 . 3.200 2.702 2.673 2.723 . 0 0 "[ . 1 . 2]" 1
23 1 3 DTR H 1 3 DTR HB2 0.000 . 4.100 4.155 4.143 4.174 0.074 13 0 "[ . 1 . 2]" 1
24 1 3 DTR H 1 3 DTR HB3 0.000 . 4.500 3.828 3.811 3.850 . 0 0 "[ . 1 . 2]" 1
25 1 3 DTR H 1 3 DTR HE3 0.000 . 7.000 5.382 5.207 5.575 . 0 0 "[ . 1 . 2]" 1
26 1 3 DTR H 1 4 GLN H 0.000 . 3.200 2.376 1.994 2.650 . 0 0 "[ . 1 . 2]" 1
27 1 3 DTR H 1 5 PRO HB3 0.000 . 5.100 5.150 5.125 5.173 0.073 17 0 "[ . 1 . 2]" 1
28 1 3 DTR HA 1 3 DTR HB2 0.000 . 3.700 2.400 2.349 2.446 . 0 0 "[ . 1 . 2]" 1
29 1 3 DTR HA 1 3 DTR HB3 0.000 . 4.600 2.467 2.418 2.521 . 0 0 "[ . 1 . 2]" 1
30 1 3 DTR HA 1 3 DTR HD1 0.000 . 4.200 4.282 4.243 4.322 0.122 2 0 "[ . 1 . 2]" 1
31 1 3 DTR HA 1 3 DTR HE3 0.000 . 4.100 4.170 4.145 4.183 0.083 17 0 "[ . 1 . 2]" 1
32 1 3 DTR HA 1 4 GLN H 0.000 . 3.900 2.428 2.257 2.711 . 0 0 "[ . 1 . 2]" 1
33 1 3 DTR HB2 1 3 DTR HD1 0.000 . 3.800 3.840 3.819 3.872 0.072 17 0 "[ . 1 . 2]" 1
34 1 3 DTR HB2 1 3 DTR HE3 0.000 . 4.400 2.134 2.044 2.203 . 0 0 "[ . 1 . 2]" 1
35 1 3 DTR HB2 1 4 GLN H 0.000 . 5.000 4.194 4.062 4.375 . 0 0 "[ . 1 . 2]" 1
36 1 3 DTR HB3 1 3 DTR HD1 0.000 . 3.700 2.823 2.752 2.936 . 0 0 "[ . 1 . 2]" 1
37 1 3 DTR HB3 1 3 DTR HE3 0.000 . 4.500 3.667 3.530 3.748 . 0 0 "[ . 1 . 2]" 1
38 1 3 DTR HD1 1 3 DTR HE1 0.000 . 3.700 2.531 2.504 2.566 . 0 0 "[ . 1 . 2]" 1
39 1 3 DTR HE1 1 3 DTR HZ2 0.000 . 3.700 2.934 2.900 2.970 . 0 0 "[ . 1 . 2]" 1
40 1 3 DTR HE3 1 3 DTR HZ3 0.000 . 3.700 2.514 2.492 2.532 . 0 0 "[ . 1 . 2]" 1
41 1 3 DTR HE3 1 4 GLN HA 0.000 . 5.900 4.351 4.055 4.704 . 0 0 "[ . 1 . 2]" 1
42 1 3 DTR HH2 1 3 DTR HZ2 0.000 . 3.700 2.474 2.464 2.485 . 0 0 "[ . 1 . 2]" 1
43 1 3 DTR HH2 1 3 DTR HZ3 0.000 . 3.700 2.475 2.464 2.487 . 0 0 "[ . 1 . 2]" 1
44 1 4 GLN H 1 4 GLN HB2 0.000 . 3.700 2.625 2.456 2.701 . 0 0 "[ . 1 . 2]" 1
45 1 4 GLN H 1 4 GLN HG2 0.000 . 4.800 4.414 4.241 4.652 . 0 0 "[ . 1 . 2]" 1
46 1 4 GLN H 1 4 GLN HG3 0.000 . 4.700 4.166 3.936 4.361 . 0 0 "[ . 1 . 2]" 1
47 1 4 GLN HA 1 4 GLN HG2 0.000 . 4.300 3.600 3.561 3.643 . 0 0 "[ . 1 . 2]" 1
48 1 4 GLN HA 1 4 GLN HG3 0.000 . 4.400 2.278 2.192 2.406 . 0 0 "[ . 1 . 2]" 1
49 1 4 GLN HA 1 5 PRO HA 0.000 . 4.400 4.402 4.353 4.431 0.031 2 0 "[ . 1 . 2]" 1
50 1 4 GLN HA 1 5 PRO HD2 0.000 . 3.700 2.620 2.506 2.753 . 0 0 "[ . 1 . 2]" 1
51 1 4 GLN HA 1 5 PRO HD3 0.000 . 3.700 1.874 1.851 1.896 . 0 0 "[ . 1 . 2]" 1
52 1 4 GLN HB2 1 5 PRO HD2 0.000 . 4.600 4.707 4.609 4.853 0.253 10 0 "[ . 1 . 2]" 1
53 1 4 GLN HB2 1 5 PRO HD3 0.000 . 5.300 4.678 4.662 4.698 . 0 0 "[ . 1 . 2]" 1
54 1 4 GLN HB2 1 6 TRP H 0.000 . 4.300 3.478 3.277 3.768 . 0 0 "[ . 1 . 2]" 1
55 1 4 GLN HB2 1 6 TRP HE1 0.000 . 4.900 4.952 4.921 4.985 0.085 7 0 "[ . 1 . 2]" 1
56 1 4 GLN HB2 1 6 TRP HE3 0.000 . 4.900 4.575 4.443 4.755 . 0 0 "[ . 1 . 2]" 1
57 1 4 GLN HB2 1 6 TRP HZ2 0.000 . 4.700 4.612 4.449 4.711 0.011 14 0 "[ . 1 . 2]" 1
58 1 4 GLN HB2 1 6 TRP HZ3 0.000 . 4.700 4.753 4.736 4.783 0.083 17 0 "[ . 1 . 2]" 1
59 1 4 GLN HB3 1 5 PRO HD2 0.000 . 3.800 3.362 3.259 3.537 . 0 0 "[ . 1 . 2]" 1
60 1 4 GLN HB3 1 5 PRO HD3 0.000 . 4.300 3.836 3.809 3.857 . 0 0 "[ . 1 . 2]" 1
61 1 4 GLN HB3 1 6 TRP H 0.000 . 4.100 2.573 2.471 2.710 . 0 0 "[ . 1 . 2]" 1
62 1 4 GLN HB3 1 6 TRP HE1 0.000 . 5.200 4.504 4.461 4.587 . 0 0 "[ . 1 . 2]" 1
63 1 4 GLN HB3 1 6 TRP HE3 0.000 . 4.600 2.902 2.769 3.058 . 0 0 "[ . 1 . 2]" 1
64 1 4 GLN HB3 1 6 TRP HZ2 0.000 . 5.000 4.016 3.927 4.087 . 0 0 "[ . 1 . 2]" 1
65 1 4 GLN HB3 1 6 TRP HZ3 0.000 . 4.000 3.242 3.199 3.317 . 0 0 "[ . 1 . 2]" 1
66 1 4 GLN HG2 1 6 TRP HZ2 0.000 . 3.700 2.873 2.774 2.944 . 0 0 "[ . 1 . 2]" 1
67 1 4 GLN HG2 1 6 TRP HZ3 0.000 . 3.700 3.691 3.619 3.723 0.023 6 0 "[ . 1 . 2]" 1
68 1 4 GLN HG3 1 6 TRP H 0.000 . 4.500 4.598 4.582 4.620 0.120 7 0 "[ . 1 . 2]" 1
69 1 4 GLN HG3 1 6 TRP HE3 0.000 . 3.900 3.938 3.915 3.967 0.067 7 0 "[ . 1 . 2]" 1
70 1 4 GLN HG3 1 6 TRP HZ2 0.000 . 4.000 3.991 3.915 4.028 0.028 9 0 "[ . 1 . 2]" 1
71 1 4 GLN HG3 1 6 TRP HZ3 0.000 . 3.900 2.523 2.433 2.607 . 0 0 "[ . 1 . 2]" 1
72 1 5 PRO HA 1 5 PRO HG2 0.000 . 3.900 4.126 4.093 4.160 0.260 13 0 "[ . 1 . 2]" 1
73 1 5 PRO HA 1 5 PRO HG3 0.000 . 4.300 3.857 3.753 3.915 . 0 0 "[ . 1 . 2]" 1
74 1 5 PRO HA 1 6 TRP H 0.000 . 3.500 3.112 3.026 3.203 . 0 0 "[ . 1 . 2]" 1
75 1 5 PRO HB2 1 6 TRP H 0.000 . 5.000 4.176 4.029 4.302 . 0 0 "[ . 1 . 2]" 1
76 1 5 PRO HB3 1 5 PRO HD2 0.000 . 4.000 4.012 3.948 4.045 0.045 13 0 "[ . 1 . 2]" 1
77 1 5 PRO HB3 1 5 PRO HD3 0.000 . 4.100 3.651 3.488 3.831 . 0 0 "[ . 1 . 2]" 1
78 1 6 TRP H 1 6 TRP HB2 0.000 . 3.900 3.773 3.700 3.819 . 0 0 "[ . 1 . 2]" 1
79 1 6 TRP H 1 6 TRP HB3 0.000 . 3.700 2.841 2.694 2.976 . 0 0 "[ . 1 . 2]" 1
80 1 6 TRP H 1 6 TRP HD1 0.000 . 4.500 4.541 4.522 4.561 0.061 15 0 "[ . 1 . 2]" 1
81 1 6 TRP H 1 6 TRP HE3 0.000 . 3.700 2.709 2.526 2.816 . 0 0 "[ . 1 . 2]" 1
82 1 6 TRP HA 1 6 TRP HE3 0.000 . 4.400 4.378 4.298 4.440 0.040 16 0 "[ . 1 . 2]" 1
83 1 6 TRP HB2 1 6 TRP HD1 0.000 . 3.700 2.740 2.686 2.781 . 0 0 "[ . 1 . 2]" 1
84 1 6 TRP HB2 1 6 TRP HE3 0.000 . 3.700 3.711 3.642 3.735 0.035 13 0 "[ . 1 . 2]" 1
85 1 6 TRP HB3 1 6 TRP HD1 0.000 . 3.800 3.848 3.835 3.864 0.064 12 0 "[ . 1 . 2]" 1
86 1 6 TRP HB3 1 6 TRP HE3 0.000 . 3.700 2.187 2.112 2.218 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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