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 |
|
|
591255 |
2mzl   |
25491 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mzl
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 120
_Distance_constraint_stats_list.Viol_count 143
_Distance_constraint_stats_list.Viol_total 175.083
_Distance_constraint_stats_list.Viol_max 1.061
_Distance_constraint_stats_list.Viol_rms 0.0948
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.1224
_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]"
1 2 GLU 0.188 0.033 5 0 "[ . 1]"
1 3 CGU 0.000 0.000 . 0 "[ . 1]"
1 4 CGU 0.145 0.031 6 0 "[ . 1]"
1 5 LEU 0.432 0.046 3 0 "[ . 1]"
1 6 GLN 0.000 0.000 . 0 "[ . 1]"
1 7 CGU 0.002 0.002 3 0 "[ . 1]"
1 8 ASN 0.010 0.010 7 0 "[ . 1]"
1 9 GLN 2.358 0.215 1 0 "[ . 1]"
1 10 HYP 0.905 0.104 9 0 "[ . 1]"
1 11 CGU 1.335 0.150 9 0 "[ . 1]"
1 12 LEU 2.007 0.215 1 0 "[ . 1]"
1 13 ILE 1.790 0.135 6 0 "[ . 1]"
1 14 ARG 11.017 1.061 3 10 [**+**-****]
1 15 CGU 10.099 1.061 3 10 [**+**-****]
1 16 LYS 2.011 0.150 9 0 "[ . 1]"
1 17 SER 0.053 0.017 2 0 "[ . 1]"
1 18 ASN 0.074 0.041 4 0 "[ . 1]"
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 GLU H 4.000 . 5.700 2.470 2.174 2.931 . 0 0 "[ . 1]" 1
2 1 2 GLU H 1 2 GLU HG2 2.500 . 3.500 1.970 1.874 2.113 . 0 0 "[ . 1]" 1
3 1 2 GLU H 1 2 GLU HG3 2.500 . 3.500 3.381 2.773 3.504 0.004 10 0 "[ . 1]" 1
4 1 2 GLU HA 1 2 GLU QB 2.500 . 4.000 2.199 2.195 2.201 . 0 0 "[ . 1]" 1
5 1 2 GLU HA 1 2 GLU QG 3.500 . 5.000 3.304 3.298 3.323 . 0 0 "[ . 1]" 1
6 1 2 GLU HA 1 5 LEU H 3.500 3.000 4.000 3.348 3.203 3.559 . 0 0 "[ . 1]" 1
7 1 2 GLU HA 1 5 LEU HB2 3.500 3.000 4.000 3.984 3.839 4.033 0.033 5 0 "[ . 1]" 1
8 1 2 GLU HA 1 5 LEU HB3 3.500 3.000 4.000 3.011 2.972 3.214 0.028 6 0 "[ . 1]" 1
9 1 2 GLU HA 1 5 LEU HG 4.000 . 5.700 5.198 5.061 5.493 . 0 0 "[ . 1]" 1
10 1 2 GLU QG 1 3 CGU HA 3.500 . 5.000 3.330 3.070 3.663 . 0 0 "[ . 1]" 1
11 1 2 GLU QG 1 6 GLN H 3.500 . 6.000 5.029 4.631 5.266 . 0 0 "[ . 1]" 1
12 1 3 CGU HA 1 3 CGU HB2 3.500 . 4.000 2.943 2.568 3.032 . 0 0 "[ . 1]" 1
13 1 3 CGU HA 1 3 CGU HG 3.500 . 4.000 2.658 2.261 3.012 . 0 0 "[ . 1]" 1
14 1 3 CGU HA 1 6 GLN H 3.500 3.000 4.000 3.513 3.394 3.637 . 0 0 "[ . 1]" 1
15 1 3 CGU HB2 1 3 CGU HG 3.500 . 4.000 2.763 2.483 3.024 . 0 0 "[ . 1]" 1
16 1 4 CGU HA 1 4 CGU HG 2.500 . 3.000 2.552 2.250 3.001 0.001 2 0 "[ . 1]" 1
17 1 4 CGU HA 1 5 LEU H 3.500 3.000 4.000 3.514 3.454 3.559 . 0 0 "[ . 1]" 1
18 1 4 CGU HB2 1 4 CGU HG 2.500 . 3.000 3.000 2.933 3.031 0.031 6 0 "[ . 1]" 1
19 1 4 CGU HB2 1 5 LEU H 3.500 . 4.000 3.653 3.208 3.955 . 0 0 "[ . 1]" 1
20 1 5 LEU H 1 5 LEU HA 2.500 . 3.000 2.887 2.835 2.918 . 0 0 "[ . 1]" 1
21 1 5 LEU H 1 5 LEU HB2 3.500 . 4.000 3.037 3.002 3.087 . 0 0 "[ . 1]" 1
22 1 5 LEU H 1 5 LEU HB3 2.500 . 3.000 2.173 2.166 2.182 . 0 0 "[ . 1]" 1
23 1 5 LEU H 1 5 LEU HG 3.500 . 4.000 4.023 3.992 4.046 0.046 3 0 "[ . 1]" 1
24 1 5 LEU H 1 6 GLN H 3.500 . 4.000 2.784 2.708 2.868 . 0 0 "[ . 1]" 1
25 1 5 LEU HA 1 5 LEU HG 4.000 . 5.700 3.531 3.514 3.552 . 0 0 "[ . 1]" 1
26 1 5 LEU HA 1 6 GLN H 3.500 3.000 4.000 3.580 3.574 3.583 . 0 0 "[ . 1]" 1
27 1 5 LEU HA 1 8 ASN HB2 4.000 3.000 5.000 3.224 2.990 4.045 0.010 7 0 "[ . 1]" 1
28 1 5 LEU QB 1 6 GLN HA 2.500 . 5.000 4.460 4.436 4.479 . 0 0 "[ . 1]" 1
29 1 5 LEU HB2 1 5 LEU HG 2.500 . 3.500 3.030 3.028 3.032 . 0 0 "[ . 1]" 1
30 1 5 LEU HB3 1 5 LEU HG 2.500 . 3.500 2.413 2.408 2.417 . 0 0 "[ . 1]" 1
31 1 5 LEU MD1 1 6 GLN HA 2.500 . 4.000 3.002 2.966 3.032 . 0 0 "[ . 1]" 1
32 1 6 GLN H 1 6 GLN QB 2.500 . 4.000 2.280 2.081 2.623 . 0 0 "[ . 1]" 1
33 1 6 GLN HA 1 6 GLN QG 3.500 . 4.000 2.279 2.104 2.487 . 0 0 "[ . 1]" 1
34 1 6 GLN HA 1 7 CGU HG 4.000 . 5.700 5.502 5.209 5.699 . 0 0 "[ . 1]" 1
35 1 6 GLN HA 1 9 GLN H 3.500 3.000 4.000 3.872 3.699 3.995 . 0 0 "[ . 1]" 1
36 1 6 GLN HA 1 9 GLN QB 3.000 2.300 4.500 3.477 2.758 3.957 . 0 0 "[ . 1]" 1
37 1 7 CGU HA 1 7 CGU HG 2.500 . 3.000 2.775 2.564 3.002 0.002 3 0 "[ . 1]" 1
38 1 8 ASN H 1 8 ASN HA 2.500 . 3.000 2.994 2.991 2.995 . 0 0 "[ . 1]" 1
39 1 8 ASN H 1 8 ASN HB2 3.500 . 4.000 2.554 2.467 2.720 . 0 0 "[ . 1]" 1
40 1 8 ASN H 1 8 ASN HB3 4.000 . 4.500 3.737 3.652 3.825 . 0 0 "[ . 1]" 1
41 1 9 GLN H 1 9 GLN HA 2.500 . 3.000 2.849 2.813 2.883 . 0 0 "[ . 1]" 1
42 1 9 GLN H 1 9 GLN QB 3.500 . 4.000 2.163 2.068 2.290 . 0 0 "[ . 1]" 1
43 1 9 GLN HA 1 9 GLN QB 2.500 . 4.000 2.391 2.178 2.538 . 0 0 "[ . 1]" 1
44 1 9 GLN HA 1 9 GLN QG 3.500 . 4.000 2.585 2.106 3.250 . 0 0 "[ . 1]" 1
45 1 9 GLN HA 1 10 HYP HD22 2.500 . 4.000 3.147 3.102 3.195 . 0 0 "[ . 1]" 1
46 1 9 GLN HA 1 12 LEU H 3.500 3.000 4.500 4.684 4.637 4.715 0.215 1 0 "[ . 1]" 1
47 1 9 GLN HA 1 13 ILE H 4.400 2.700 4.900 4.952 4.930 4.971 0.071 1 0 "[ . 1]" 1
48 1 9 GLN QB 1 10 HYP HD22 2.500 . 4.000 2.229 2.147 2.369 . 0 0 "[ . 1]" 1
49 1 10 HYP HA 1 10 HYP HB2 2.500 . 3.000 2.889 2.887 2.891 . 0 0 "[ . 1]" 1
50 1 10 HYP HA 1 10 HYP HD22 3.500 . 4.000 3.880 3.872 3.889 . 0 0 "[ . 1]" 1
51 1 10 HYP HA 1 10 HYP HG 4.000 . 5.700 4.078 4.076 4.081 . 0 0 "[ . 1]" 1
52 1 10 HYP HA 1 13 ILE H 4.000 . 5.700 4.052 4.018 4.110 . 0 0 "[ . 1]" 1
53 1 10 HYP HA 1 13 ILE HB 3.500 . 4.000 3.968 3.904 4.014 0.014 7 0 "[ . 1]" 1
54 1 10 HYP HA 1 13 ILE MD 4.000 . 5.500 4.372 4.256 4.417 . 0 0 "[ . 1]" 1
55 1 10 HYP HA 1 13 ILE MG 3.500 . 6.000 3.148 3.043 3.228 . 0 0 "[ . 1]" 1
56 1 10 HYP HB2 1 10 HYP HD22 2.500 . 3.000 3.089 3.073 3.104 0.104 9 0 "[ . 1]" 1
57 1 10 HYP HD22 1 10 HYP HG 2.500 . 3.000 2.311 2.303 2.314 . 0 0 "[ . 1]" 1
58 1 11 CGU HA 1 11 CGU HG 3.500 . 4.000 2.421 2.382 2.539 . 0 0 "[ . 1]" 1
59 1 11 CGU HA 1 12 LEU H 3.500 3.000 4.000 3.598 3.591 3.604 . 0 0 "[ . 1]" 1
60 1 11 CGU HA 1 16 LYS H 3.500 2.800 5.000 5.116 5.070 5.150 0.150 9 0 "[ . 1]" 1
61 1 11 CGU HB2 1 11 CGU HG 2.500 . 3.000 2.926 2.784 2.971 . 0 0 "[ . 1]" 1
62 1 11 CGU HB2 1 12 LEU H 3.500 . 4.000 2.380 2.332 2.418 . 0 0 "[ . 1]" 1
63 1 11 CGU HG 1 12 LEU H 3.500 3.000 4.000 3.992 3.796 4.064 0.064 8 0 "[ . 1]" 1
64 1 12 LEU H 1 12 LEU HA 2.500 . 3.000 2.866 2.852 2.876 . 0 0 "[ . 1]" 1
65 1 12 LEU H 1 12 LEU HB2 2.500 . 4.000 2.293 2.202 2.423 . 0 0 "[ . 1]" 1
66 1 12 LEU H 1 12 LEU HB3 2.500 . 4.000 3.577 3.527 3.621 . 0 0 "[ . 1]" 1
67 1 12 LEU H 1 12 LEU QD 4.000 . 5.700 3.292 3.127 3.402 . 0 0 "[ . 1]" 1
68 1 12 LEU H 1 12 LEU HG 2.500 . 3.000 2.673 2.332 2.977 . 0 0 "[ . 1]" 1
69 1 12 LEU H 1 16 LYS H 4.000 . 5.700 5.479 5.444 5.507 . 0 0 "[ . 1]" 1
70 1 12 LEU HA 1 12 LEU HB3 2.500 . 3.000 2.631 2.540 2.709 . 0 0 "[ . 1]" 1
71 1 12 LEU HA 1 12 LEU HG 3.500 . 4.000 2.669 2.346 2.977 . 0 0 "[ . 1]" 1
72 1 12 LEU HA 1 13 ILE H 3.500 3.000 4.000 3.484 3.477 3.509 . 0 0 "[ . 1]" 1
73 1 12 LEU HB3 1 13 ILE H 3.500 3.000 4.000 3.557 3.243 3.742 . 0 0 "[ . 1]" 1
74 1 13 ILE H 1 13 ILE HA 2.500 . 3.000 2.888 2.863 2.901 . 0 0 "[ . 1]" 1
75 1 13 ILE H 1 13 ILE MD 4.000 . 5.700 4.122 4.080 4.174 . 0 0 "[ . 1]" 1
76 1 13 ILE H 1 13 ILE HG13 3.500 . 4.000 4.113 4.072 4.135 0.135 6 0 "[ . 1]" 1
77 1 13 ILE HA 1 13 ILE HB 2.500 . 4.000 2.680 2.668 2.704 . 0 0 "[ . 1]" 1
78 1 13 ILE HA 1 13 ILE MD 3.500 . 5.000 3.683 3.662 3.705 . 0 0 "[ . 1]" 1
79 1 13 ILE HA 1 13 ILE HG12 2.500 . 3.000 2.744 2.695 2.783 . 0 0 "[ . 1]" 1
80 1 13 ILE HA 1 13 ILE MG 2.500 . 4.000 3.123 3.109 3.130 . 0 0 "[ . 1]" 1
81 1 13 ILE HA 1 16 LYS H 3.500 3.000 4.000 3.790 3.686 3.924 . 0 0 "[ . 1]" 1
82 1 13 ILE HB 1 13 ILE MD 2.500 . 4.000 2.223 2.165 2.353 . 0 0 "[ . 1]" 1
83 1 13 ILE HG12 1 16 LYS H 4.000 . 5.700 5.580 5.507 5.643 . 0 0 "[ . 1]" 1
84 1 13 ILE HG13 1 14 ARG H 3.500 2.800 5.000 5.012 4.994 5.028 0.028 10 0 "[ . 1]" 1
85 1 13 ILE MG 1 16 LYS H 2.500 . 5.000 4.238 4.222 4.256 . 0 0 "[ . 1]" 1
86 1 14 ARG H 1 14 ARG HA 2.500 . 3.000 2.954 2.947 2.964 . 0 0 "[ . 1]" 1
87 1 14 ARG H 1 14 ARG QB 2.500 . 4.000 2.252 2.157 2.350 . 0 0 "[ . 1]" 1
88 1 14 ARG H 1 14 ARG QG 3.500 2.800 5.000 3.732 3.190 4.071 . 0 0 "[ . 1]" 1
89 1 14 ARG H 1 15 CGU HB2 3.500 . 4.000 5.010 4.879 5.061 1.061 3 10 [**+**-****] 1
90 1 14 ARG H 1 16 LYS H 2.500 . 3.000 3.066 3.041 3.110 0.110 7 0 "[ . 1]" 1
91 1 14 ARG HA 1 14 ARG QB 2.500 . 4.000 2.475 2.324 2.550 . 0 0 "[ . 1]" 1
92 1 14 ARG HA 1 14 ARG QG 2.500 . 4.000 2.208 2.113 2.432 . 0 0 "[ . 1]" 1
93 1 14 ARG HA 1 17 SER H 3.500 2.800 4.000 3.944 3.657 4.017 0.017 2 0 "[ . 1]" 1
94 1 14 ARG HA 1 18 ASN H 4.400 3.900 5.100 5.002 4.710 5.141 0.041 4 0 "[ . 1]" 1
95 1 15 CGU HA 1 15 CGU HB2 2.500 . 3.000 2.923 2.909 2.954 . 0 0 "[ . 1]" 1
96 1 15 CGU HA 1 15 CGU HG 2.500 . 3.000 2.119 2.087 2.144 . 0 0 "[ . 1]" 1
97 1 15 CGU HB2 1 15 CGU HG 2.500 . 3.000 2.708 2.662 2.783 . 0 0 "[ . 1]" 1
98 1 15 CGU HB2 1 16 LYS H 4.000 . 5.700 3.401 3.342 3.452 . 0 0 "[ . 1]" 1
99 1 16 LYS H 1 16 LYS HA 2.500 . 3.000 2.793 2.787 2.816 . 0 0 "[ . 1]" 1
100 1 16 LYS H 1 16 LYS HB2 2.500 . 3.000 2.251 2.202 2.273 . 0 0 "[ . 1]" 1
101 1 16 LYS H 1 16 LYS HB3 2.500 . 3.000 2.988 2.944 3.010 0.010 7 0 "[ . 1]" 1
102 1 16 LYS H 1 16 LYS QD 2.500 . 4.000 3.632 3.376 3.674 . 0 0 "[ . 1]" 1
103 1 16 LYS H 1 16 LYS QG 3.500 . 5.000 4.072 4.052 4.086 . 0 0 "[ . 1]" 1
104 1 16 LYS HA 1 16 LYS HB2 2.500 . 3.000 2.636 2.615 2.661 . 0 0 "[ . 1]" 1
105 1 16 LYS HA 1 16 LYS QD 2.500 . 4.000 2.223 2.131 2.380 . 0 0 "[ . 1]" 1
106 1 16 LYS HA 1 16 LYS QG 2.500 . 4.000 2.440 2.339 2.532 . 0 0 "[ . 1]" 1
107 1 16 LYS HB2 1 16 LYS HE2 3.500 . 4.000 4.014 3.977 4.046 0.046 7 0 "[ . 1]" 1
108 1 16 LYS HB2 1 16 LYS HE3 4.000 . 5.700 4.476 4.326 4.632 . 0 0 "[ . 1]" 1
109 1 16 LYS QD 1 16 LYS HE2 2.500 . 4.000 2.312 2.227 2.422 . 0 0 "[ . 1]" 1
110 1 16 LYS QD 1 16 LYS HE3 2.500 . 4.000 2.397 2.197 2.503 . 0 0 "[ . 1]" 1
111 1 16 LYS HE2 1 16 LYS QG 3.500 . 5.000 2.444 2.185 2.689 . 0 0 "[ . 1]" 1
112 1 16 LYS HE3 1 16 LYS QG 2.500 . 4.000 2.454 2.205 3.307 . 0 0 "[ . 1]" 1
113 1 17 SER H 1 17 SER HA 2.500 . 3.000 2.942 2.923 2.953 . 0 0 "[ . 1]" 1
114 1 17 SER H 1 17 SER QB 2.500 . 3.000 2.232 2.118 2.449 . 0 0 "[ . 1]" 1
115 1 17 SER HA 1 18 ASN HA 4.000 . 5.700 5.025 4.636 5.388 . 0 0 "[ . 1]" 1
116 1 18 ASN HA 1 18 ASN HD21 4.000 . 5.700 3.714 2.168 4.433 . 0 0 "[ . 1]" 1
117 1 18 ASN HB2 1 18 ASN HD21 2.500 . 3.000 2.538 2.245 2.968 . 0 0 "[ . 1]" 1
118 1 18 ASN HB2 1 18 ASN HD22 3.500 . 4.000 3.634 3.516 3.813 . 0 0 "[ . 1]" 1
119 1 18 ASN HB3 1 18 ASN HD21 3.500 . 4.000 3.086 2.391 3.615 . 0 0 "[ . 1]" 1
120 1 18 ASN HB3 1 18 ASN HD22 4.000 . 5.700 3.876 3.569 4.122 . 0 0 "[ . 1]" 1
stop_
save_
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