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 |
|
|
377184 |
1g2g   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g2g
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 82
_Distance_constraint_stats_list.Viol_count 91
_Distance_constraint_stats_list.Viol_total 59.508
_Distance_constraint_stats_list.Viol_max 0.063
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0218
_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 GLY 0.139 0.036 9 0 "[ . 1 . 2 . 3]"
1 2 CYS 1.187 0.063 27 0 "[ . 1 . 2 . 3]"
1 3 CYS 1.314 0.063 27 0 "[ . 1 . 2 . 3]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 ARG 0.111 0.027 16 0 "[ . 1 . 2 . 3]"
1 8 CYS 0.222 0.027 16 0 "[ . 1 . 2 . 3]"
1 9 ALA 0.160 0.014 23 0 "[ . 1 . 2 . 3]"
1 10 TRP 0.448 0.039 19 0 "[ . 1 . 2 . 3]"
1 11 ARG 0.386 0.039 19 0 "[ . 1 . 2 . 3]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 GLY HA2 1 2 CYS H 2.900 . 5.000 2.632 2.192 3.580 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 GLY HA2 1 3 CYS H 2.900 . 5.000 4.679 3.613 5.036 0.036 9 0 "[ . 1 . 2 . 3]" 1
3 1 1 GLY HA3 1 2 CYS H 2.900 . 5.000 2.788 2.136 3.637 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 1 GLY HA3 1 3 CYS H 2.900 . 5.000 4.227 3.565 4.942 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 CYS H 1 3 CYS H 3.500 . 6.300 2.713 2.208 3.200 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 CYS HA 1 3 CYS H 2.400 . 3.600 3.545 3.481 3.599 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 CYS HA 1 5 ASP QB 2.900 . 6.000 3.622 3.217 4.020 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 CYS HA 1 8 CYS H 3.500 . 6.300 5.762 4.730 6.312 0.012 6 0 "[ . 1 . 2 . 3]" 1
9 1 2 CYS HB2 1 3 CYS H 2.400 . 3.500 3.539 3.510 3.563 0.063 27 0 "[ . 1 . 2 . 3]" 1
10 1 2 CYS HB3 1 3 CYS H 2.400 . 3.500 2.225 1.993 2.528 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 CYS H 1 4 SER H 2.400 . 3.600 2.904 2.737 3.037 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 CYS H 1 9 ALA HA 3.500 . 6.300 4.783 4.243 5.182 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 CYS H 1 9 ALA MB 3.500 . 7.300 5.205 4.584 5.734 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 CYS HA 1 4 SER H 2.900 . 5.300 3.386 3.049 3.505 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 CYS HA 1 9 ALA HA 2.100 . 2.700 2.296 2.012 2.573 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 CYS HB2 1 4 SER H 2.900 . 5.000 3.489 3.167 4.126 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 CYS HB2 1 9 ALA HA 3.500 . 6.000 4.671 3.838 5.358 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 CYS HB3 1 4 SER H 2.900 . 5.000 4.364 4.203 4.516 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 CYS HB3 1 9 ALA HA 3.500 . 6.000 3.313 2.350 4.480 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 5 ASP HA 1 6 PRO QD 2.100 . 3.700 2.026 1.957 2.136 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 5 ASP HA 1 6 PRO QG 2.900 . 6.000 3.997 3.921 4.115 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 5 ASP HA 1 7 ARG H 2.900 . 5.300 4.149 3.968 4.331 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 5 ASP HA 1 8 CYS H 3.500 . 6.300 4.802 4.576 4.962 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 5 ASP HB2 1 6 PRO QD 2.400 . 4.300 3.907 3.815 3.959 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 5 ASP HB2 1 7 ARG H 2.900 . 5.300 4.834 4.722 5.012 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 5 ASP HB2 1 8 CYS H 2.900 . 5.300 4.925 4.639 5.149 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 5 ASP HB2 1 8 CYS QB 3.500 . 6.000 4.162 3.869 4.480 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 5 ASP HB2 1 9 ALA H 3.500 . 6.300 5.528 5.270 6.062 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 5 ASP HB3 1 6 PRO QD 3.500 . 7.000 4.115 3.970 4.317 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 5 ASP HB3 1 7 ARG H 2.900 . 5.300 3.859 3.634 4.092 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 5 ASP HB3 1 8 CYS H 2.900 . 5.300 3.305 3.020 3.541 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 5 ASP HB3 1 8 CYS QB 3.500 . 6.000 2.643 2.320 2.968 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 5 ASP HB3 1 9 ALA H 2.900 . 5.300 4.031 3.727 4.593 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 6 PRO HA 1 9 ALA MB 2.400 . 4.300 2.116 1.991 2.271 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 6 PRO HB2 1 7 ARG H 2.900 . 5.000 3.243 2.879 3.839 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 6 PRO HB2 1 8 CYS H 3.500 . 6.300 4.992 4.787 5.261 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 6 PRO HB3 1 7 ARG H 2.900 . 5.000 4.283 4.169 4.446 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 6 PRO HB3 1 8 CYS H 3.500 . 6.300 5.517 5.388 5.704 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 6 PRO QD 1 7 ARG H 2.400 . 4.600 2.980 2.847 3.124 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 6 PRO QD 1 7 ARG QB 3.500 . 8.000 4.651 4.278 4.900 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 6 PRO QD 1 7 ARG QG 3.500 . 8.000 3.792 3.221 5.215 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 6 PRO QG 1 7 ARG H 3.500 . 7.300 3.668 2.674 4.233 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 6 PRO QG 1 8 CYS H 3.500 . 7.300 5.315 4.849 5.641 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 7 ARG H 1 8 CYS H 2.100 . 3.000 2.443 2.333 2.544 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 7 ARG H 1 8 CYS HB2 2.900 . 5.000 4.693 4.490 4.901 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 7 ARG H 1 8 CYS HB3 2.900 . 5.000 4.723 4.535 4.977 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 7 ARG HA 1 8 CYS H 2.400 . 3.600 3.377 3.215 3.494 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 7 ARG HA 1 10 TRP HD1 2.900 . 5.000 2.856 2.174 4.314 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 7 ARG HB2 1 8 CYS H 2.900 . 5.300 3.364 3.068 3.672 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 7 ARG HB3 1 8 CYS H 2.900 . 5.300 4.242 3.994 4.416 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 7 ARG HE 1 8 CYS H 2.900 . 5.300 5.027 4.451 5.327 0.027 16 0 "[ . 1 . 2 . 3]" 1
52 1 7 ARG QG 1 8 CYS H 2.900 . 6.300 4.331 4.021 4.977 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 8 CYS H 1 9 ALA H 2.400 . 3.600 1.916 1.829 2.015 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 8 CYS H 1 9 ALA HA 3.500 . 6.300 4.460 4.368 4.588 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 8 CYS H 1 9 ALA MB 2.900 . 6.300 3.624 3.490 3.738 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 8 CYS HA 1 9 ALA H 2.400 . 3.600 3.595 3.543 3.614 0.014 23 0 "[ . 1 . 2 . 3]" 1
57 1 8 CYS HB2 1 9 ALA H 2.900 . 5.300 3.885 3.777 4.055 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 8 CYS HB3 1 9 ALA H 2.900 . 5.300 2.702 2.500 3.024 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 9 ALA H 1 10 TRP H 2.900 . 5.300 3.130 2.939 3.332 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 9 ALA HA 1 10 TRP H 2.400 . 3.600 3.552 3.233 3.611 0.011 22 0 "[ . 1 . 2 . 3]" 1
61 1 9 ALA HA 1 10 TRP HD1 3.500 . 6.000 5.330 4.677 6.007 0.007 12 0 "[ . 1 . 2 . 3]" 1
62 1 9 ALA HA 1 11 ARG H 2.900 . 5.300 3.871 3.541 4.175 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 9 ALA MB 1 10 TRP H 2.400 . 4.600 2.774 2.338 3.499 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 9 ALA MB 1 10 TRP HD1 3.500 . 7.000 4.154 3.547 5.151 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 9 ALA MB 1 11 ARG H 3.500 . 7.300 4.426 4.349 4.560 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 10 TRP H 1 11 ARG H 2.900 . 5.300 2.670 2.502 2.889 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 10 TRP HA 1 10 TRP HD1 2.900 . 5.000 4.329 4.142 4.557 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 10 TRP HA 1 10 TRP HE3 2.900 . 5.000 4.438 4.072 4.849 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 10 TRP HA 1 11 ARG H 2.400 . 3.600 3.514 3.473 3.554 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 10 TRP QB 1 10 TRP HE3 2.100 . 3.700 2.364 2.258 2.451 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 10 TRP HB2 1 11 ARG H 2.900 . 5.300 4.153 3.951 4.282 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 10 TRP HB3 1 11 ARG H 2.900 . 5.300 4.280 4.065 4.373 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 10 TRP HD1 1 11 ARG HA 3.500 . 6.000 5.846 5.007 6.039 0.039 19 0 "[ . 1 . 2 . 3]" 1
74 1 10 TRP HD1 1 11 ARG QB 3.500 . 7.000 5.270 4.346 5.763 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 10 TRP HD1 1 11 ARG QG 3.500 . 7.000 3.721 2.859 4.309 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 10 TRP HZ2 1 11 ARG QB 3.500 . 7.000 5.439 3.525 6.285 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 10 TRP HZ2 1 11 ARG QG 3.500 . 7.000 3.532 2.983 4.228 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 11 ARG H 1 12 CYS H 2.900 . 5.300 2.261 2.065 2.547 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 11 ARG H 1 12 CYS HA 3.500 . 6.300 4.896 4.729 5.128 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 11 ARG HA 1 12 CYS H 2.400 . 3.600 3.496 3.248 3.586 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 11 ARG QB 1 12 CYS H 2.400 . 4.600 2.925 2.477 3.943 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 11 ARG QG 1 12 CYS H 3.500 . 7.300 3.986 3.239 4.392 . 0 0 "[ . 1 . 2 . 3]" 1
stop_
save_
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