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 |
|
|
388198 |
1mxp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mxp
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 84
_Distance_constraint_stats_list.Viol_count 305
_Distance_constraint_stats_list.Viol_total 337.481
_Distance_constraint_stats_list.Viol_max 0.191
_Distance_constraint_stats_list.Viol_rms 0.0266
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0553
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 1.895 0.145 6 0 "[ . 1 . 2]"
1 3 CYS 0.454 0.083 11 0 "[ . 1 . 2]"
1 4 SER 2.777 0.190 19 0 "[ . 1 . 2]"
1 5 TYR 1.823 0.099 15 0 "[ . 1 . 2]"
1 6 PRO 0.144 0.033 14 0 "[ . 1 . 2]"
1 7 PRO 0.698 0.049 10 0 "[ . 1 . 2]"
1 8 CYS 1.761 0.086 20 0 "[ . 1 . 2]"
1 9 PHE 1.754 0.116 1 0 "[ . 1 . 2]"
1 10 ALA 2.942 0.161 1 0 "[ . 1 . 2]"
1 11 THR 0.969 0.117 5 0 "[ . 1 . 2]"
1 12 ASN 2.089 0.191 2 0 "[ . 1 . 2]"
1 13 PRO 0.362 0.084 12 0 "[ . 1 . 2]"
1 14 ASP 1.121 0.139 17 0 "[ . 1 . 2]"
1 15 CYS 2.328 0.140 9 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 GLY QA 1 2 CYS H 0.000 . 3.700 2.421 2.113 2.858 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 CYS H 0.000 . 7.000 4.299 3.008 5.932 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HA 0.000 . 2.700 2.756 2.304 2.845 0.145 6 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB2 0.000 . 3.500 2.856 2.327 3.544 0.044 8 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB3 0.000 . 3.500 2.916 2.408 3.554 0.054 4 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 3 CYS H 0.000 . 5.000 3.085 2.090 4.566 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 3 CYS H 0.000 . 5.000 3.353 2.115 3.551 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS HB2 0.000 . 2.700 2.698 2.325 2.783 0.083 11 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 3 CYS HB3 0.000 . 2.700 2.383 2.172 2.459 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS HA 1 4 SER H 0.000 . 3.500 2.263 2.104 2.540 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 5 TYR H 0.000 . 5.000 3.839 3.473 4.519 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB2 1 4 SER H 0.000 . 5.000 4.392 3.681 4.628 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HB3 1 4 SER H 0.000 . 5.000 4.303 3.558 4.518 . 0 0 "[ . 1 . 2]" 1
14 1 4 SER H 1 4 SER HA 0.000 . 2.700 2.785 2.751 2.890 0.190 19 0 "[ . 1 . 2]" 1
15 1 4 SER H 1 4 SER HB2 0.000 . 3.500 2.677 2.419 3.546 0.046 15 0 "[ . 1 . 2]" 1
16 1 4 SER H 1 4 SER HB3 0.000 . 3.500 3.052 2.445 3.547 0.047 16 0 "[ . 1 . 2]" 1
17 1 4 SER H 1 5 TYR H 0.000 . 2.700 2.670 1.707 2.772 0.072 3 0 "[ . 1 . 2]" 1
18 1 4 SER HA 1 5 TYR H 0.000 . 5.000 3.492 3.446 3.544 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER HB2 1 5 TYR H 0.000 . 5.000 3.131 2.247 3.823 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER HB2 1 5 TYR QD 0.000 . 5.500 3.765 2.413 4.807 . 0 0 "[ . 1 . 2]" 1
21 1 4 SER HB2 1 5 TYR QE 0.000 . 7.000 4.047 3.101 4.965 . 0 0 "[ . 1 . 2]" 1
22 1 4 SER HB3 1 5 TYR H 0.000 . 5.000 3.246 2.337 3.895 . 0 0 "[ . 1 . 2]" 1
23 1 4 SER HB3 1 5 TYR QD 0.000 . 5.500 3.971 2.629 5.091 . 0 0 "[ . 1 . 2]" 1
24 1 4 SER HB3 1 5 TYR QE 0.000 . 7.000 4.151 3.032 5.508 . 0 0 "[ . 1 . 2]" 1
25 1 5 TYR H 1 5 TYR HB2 0.000 . 3.500 2.435 2.376 2.524 . 0 0 "[ . 1 . 2]" 1
26 1 5 TYR H 1 5 TYR HB3 0.000 . 3.500 3.563 3.526 3.599 0.099 15 0 "[ . 1 . 2]" 1
27 1 5 TYR HA 1 6 PRO HD2 0.000 . 3.500 2.466 2.247 2.707 . 0 0 "[ . 1 . 2]" 1
28 1 5 TYR HA 1 6 PRO HD3 0.000 . 3.500 2.194 2.139 2.301 . 0 0 "[ . 1 . 2]" 1
29 1 6 PRO HA 1 8 CYS H 0.000 . 5.000 4.812 4.348 5.033 0.033 14 0 "[ . 1 . 2]" 1
30 1 7 PRO HA 1 8 CYS H 0.000 . 2.700 2.227 2.105 2.512 . 0 0 "[ . 1 . 2]" 1
31 1 7 PRO HB2 1 8 CYS H 0.000 . 5.000 4.127 3.981 4.400 . 0 0 "[ . 1 . 2]" 1
32 1 7 PRO HB3 1 8 CYS H 0.000 . 5.000 4.390 4.246 4.630 . 0 0 "[ . 1 . 2]" 1
33 1 7 PRO HG2 1 8 CYS H 0.000 . 5.000 5.035 5.014 5.049 0.049 10 0 "[ . 1 . 2]" 1
34 1 7 PRO HG3 1 8 CYS H 0.000 . 6.000 5.774 5.726 5.837 . 0 0 "[ . 1 . 2]" 1
35 1 8 CYS H 1 8 CYS HB2 0.000 . 3.500 2.677 2.299 3.074 . 0 0 "[ . 1 . 2]" 1
36 1 8 CYS H 1 9 PHE H 0.000 . 5.000 4.386 4.106 4.489 . 0 0 "[ . 1 . 2]" 1
37 1 8 CYS HA 1 8 CYS HB3 0.000 . 2.700 2.425 2.307 2.489 . 0 0 "[ . 1 . 2]" 1
38 1 8 CYS HA 1 9 PHE H 0.000 . 2.700 2.337 2.007 2.660 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS HA 1 10 ALA H 0.000 . 6.000 5.328 3.323 6.086 0.086 20 0 "[ . 1 . 2]" 1
40 1 8 CYS HB2 1 9 PHE H 0.000 . 5.000 3.519 2.974 4.265 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS HB2 1 10 ALA H 0.000 . 6.000 5.061 2.411 6.048 0.048 20 0 "[ . 1 . 2]" 1
42 1 8 CYS HB3 1 9 PHE H 0.000 . 3.500 2.473 1.865 3.510 0.010 1 0 "[ . 1 . 2]" 1
43 1 8 CYS HB3 1 10 ALA H 0.000 . 6.000 4.710 2.436 6.002 0.002 6 0 "[ . 1 . 2]" 1
44 1 9 PHE H 1 9 PHE HB2 0.000 . 3.500 3.531 3.076 3.616 0.116 1 0 "[ . 1 . 2]" 1
45 1 9 PHE H 1 9 PHE HB3 0.000 . 2.700 2.564 2.383 2.815 0.115 9 0 "[ . 1 . 2]" 1
46 1 9 PHE H 1 10 ALA H 0.000 . 5.000 3.685 2.366 4.546 . 0 0 "[ . 1 . 2]" 1
47 1 9 PHE HA 1 10 ALA H 0.000 . 3.500 2.839 2.078 3.556 0.056 1 0 "[ . 1 . 2]" 1
48 1 9 PHE HB2 1 10 ALA H 0.000 . 5.000 3.169 1.891 4.579 . 0 0 "[ . 1 . 2]" 1
49 1 9 PHE HB2 1 11 THR H 0.000 . 6.000 4.529 3.156 5.563 . 0 0 "[ . 1 . 2]" 1
50 1 9 PHE HB3 1 10 ALA H 0.000 . 5.000 3.876 3.278 4.604 . 0 0 "[ . 1 . 2]" 1
51 1 9 PHE HB3 1 11 THR H 0.000 . 6.000 5.442 4.597 6.083 0.083 5 0 "[ . 1 . 2]" 1
52 1 9 PHE HZ 1 15 CYS H 0.000 . 6.000 4.916 2.021 5.999 . 0 0 "[ . 1 . 2]" 1
53 1 9 PHE HZ 1 15 CYS HA 0.000 . 3.500 3.017 2.323 3.594 0.094 1 0 "[ . 1 . 2]" 1
54 1 9 PHE HZ 1 15 CYS QB 0.000 . 5.000 3.207 1.978 4.344 . 0 0 "[ . 1 . 2]" 1
55 1 10 ALA H 1 10 ALA HA 0.000 . 2.700 2.794 2.726 2.861 0.161 1 0 "[ . 1 . 2]" 1
56 1 10 ALA H 1 11 THR H 0.000 . 5.000 3.068 2.434 4.047 . 0 0 "[ . 1 . 2]" 1
57 1 10 ALA HA 1 11 THR H 0.000 . 3.500 3.223 2.231 3.534 0.034 3 0 "[ . 1 . 2]" 1
58 1 10 ALA MB 1 11 THR H 0.000 . 5.000 2.700 1.780 3.756 . 0 0 "[ . 1 . 2]" 1
59 1 10 ALA MB 1 12 ASN H 0.000 . 6.500 3.750 2.539 5.380 . 0 0 "[ . 1 . 2]" 1
60 1 11 THR H 1 12 ASN H 0.000 . 3.500 2.792 1.749 3.538 0.038 6 0 "[ . 1 . 2]" 1
61 1 11 THR HA 1 12 ASN H 0.000 . 2.700 2.598 2.198 2.817 0.117 5 0 "[ . 1 . 2]" 1
62 1 11 THR MG 1 12 ASN H 0.000 . 6.500 4.047 3.545 4.410 . 0 0 "[ . 1 . 2]" 1
63 1 12 ASN H 1 12 ASN HB2 0.000 . 3.500 2.803 2.349 3.560 0.060 5 0 "[ . 1 . 2]" 1
64 1 12 ASN H 1 12 ASN HB3 0.000 . 3.500 3.335 2.506 3.691 0.191 2 0 "[ . 1 . 2]" 1
65 1 12 ASN H 1 13 PRO QD 0.000 . 6.000 3.685 1.609 4.401 . 0 0 "[ . 1 . 2]" 1
66 1 12 ASN H 1 15 CYS QB 0.000 . 5.000 4.276 3.242 4.778 . 0 0 "[ . 1 . 2]" 1
67 1 12 ASN HA 1 13 PRO QD 0.000 . 3.700 2.486 1.988 3.495 . 0 0 "[ . 1 . 2]" 1
68 1 12 ASN HA 1 14 ASP H 0.000 . 5.000 4.484 3.585 5.055 0.055 9 0 "[ . 1 . 2]" 1
69 1 12 ASN HB2 1 13 PRO QD 0.000 . 7.000 3.428 1.984 3.837 . 0 0 "[ . 1 . 2]" 1
70 1 12 ASN HB3 1 13 PRO QD 0.000 . 7.000 2.692 1.941 4.051 . 0 0 "[ . 1 . 2]" 1
71 1 13 PRO HA 1 14 ASP H 0.000 . 3.500 3.495 3.423 3.529 0.029 8 0 "[ . 1 . 2]" 1
72 1 13 PRO HA 1 15 CYS H 0.000 . 6.000 4.919 3.606 6.084 0.084 12 0 "[ . 1 . 2]" 1
73 1 13 PRO QB 1 14 ASP H 0.000 . 6.000 2.760 2.393 3.462 . 0 0 "[ . 1 . 2]" 1
74 1 13 PRO QD 1 14 ASP H 0.000 . 6.000 2.626 2.020 3.323 . 0 0 "[ . 1 . 2]" 1
75 1 13 PRO QG 1 14 ASP H 0.000 . 4.500 2.760 2.179 3.633 . 0 0 "[ . 1 . 2]" 1
76 1 14 ASP H 1 14 ASP HB2 0.000 . 3.500 2.917 2.392 3.639 0.139 17 0 "[ . 1 . 2]" 1
77 1 14 ASP H 1 14 ASP HB3 0.000 . 3.500 2.932 2.457 3.607 0.107 18 0 "[ . 1 . 2]" 1
78 1 14 ASP H 1 15 CYS H 0.000 . 5.000 3.500 1.817 4.424 . 0 0 "[ . 1 . 2]" 1
79 1 14 ASP HA 1 15 CYS H 0.000 . 2.700 2.393 2.059 2.782 0.082 9 0 "[ . 1 . 2]" 1
80 1 14 ASP HB2 1 15 CYS H 0.000 . 5.000 4.499 4.148 4.793 . 0 0 "[ . 1 . 2]" 1
81 1 14 ASP HB3 1 15 CYS H 0.000 . 5.000 4.351 3.570 4.500 . 0 0 "[ . 1 . 2]" 1
82 1 15 CYS H 1 15 CYS HA 0.000 . 2.700 2.791 2.742 2.840 0.140 9 0 "[ . 1 . 2]" 1
83 1 15 CYS H 1 15 CYS QB 0.000 . 3.500 2.533 2.134 3.197 . 0 0 "[ . 1 . 2]" 1
84 1 15 CYS HA 1 15 CYS QB 0.000 . 2.700 2.281 2.150 2.419 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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