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 |
|
|
560268 |
2m1c   |
18856 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m1c
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 107
_Distance_constraint_stats_list.Viol_count 407
_Distance_constraint_stats_list.Viol_total 1424.766
_Distance_constraint_stats_list.Viol_max 2.683
_Distance_constraint_stats_list.Viol_rms 0.6701
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8322
_Distance_constraint_stats_list.Viol_average_violations_only 0.8752
_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
2 4 HIS 21.489 2.042 4 4 [-**+]
2 7 SER 7.126 0.987 2 4 [-+**]
2 8 LEU 14.362 2.042 4 4 [**-+]
2 10 LYS 20.139 2.018 3 4 [**+*]
2 11 GLU 21.458 1.634 1 4 [+*-*]
2 12 LEU 12.217 2.036 3 4 [-*+*]
2 13 GLN 12.364 2.018 3 4 [*-+*]
2 14 GLN 18.675 1.634 1 4 [+*-*]
2 15 TYR 22.776 2.036 3 4 [**+*]
2 36 ILE 8.335 2.683 4 4 [-**+]
2 38 ILE 15.261 1.487 4 4 [-**+]
2 39 LEU 5.874 0.368 1 0 "[ ]"
2 40 LEU 8.900 1.100 2 4 [-+**]
2 42 ASP 12.365 2.467 1 4 [+*-*]
2 46 LYS 3.656 0.414 1 0 "[ ]"
2 48 GLU 8.708 2.467 1 4 [+*-*]
2 49 TRP 5.006 0.539 2 2 "[-+ ]"
2 50 SER 1.013 0.320 1 0 "[ ]"
2 51 ASN 13.287 1.487 4 4 [**-+]
2 52 ARG 20.591 1.869 3 4 [-*+*]
2 53 PHE 23.264 2.138 1 4 [+-**]
2 54 LEU 9.952 1.687 2 4 [*+-*]
2 55 ALA 19.619 1.869 3 4 [-*+*]
2 56 ALA 24.532 2.138 1 4 [+-**]
2 57 CYS 18.963 1.687 2 4 [*+-*]
2 58 PHE 9.308 1.671 4 4 [-**+]
2 68 LEU 10.414 1.544 1 4 [+**-]
2 71 LEU 10.414 1.544 1 4 [+**-]
2 73 GLU 23.017 2.038 2 4 [*+*-]
2 74 PRO 29.383 2.044 1 4 [+**-]
2 75 LEU 19.208 1.801 4 4 [*-*+]
2 76 ALA 36.502 2.044 4 4 [***+]
2 77 ALA 52.679 2.038 2 4 [-+**]
2 78 PHE 26.765 2.044 1 4 [+***]
2 79 VAL 21.691 2.044 4 4 [*-*+]
2 80 LYS 25.065 1.961 4 4 [-**+]
2 81 LYS 12.329 2.024 3 4 [-*+*]
2 86 GLU 1.313 0.392 3 0 "[ ]"
2 87 GLU 4.328 0.453 2 0 "[ ]"
2 88 ILE 1.126 0.420 3 0 "[ ]"
2 89 ILE 4.118 0.459 3 0 "[ ]"
2 90 GLU 0.056 0.033 2 0 "[ ]"
2 91 LEU 4.512 0.381 1 0 "[ ]"
2 94 LYS 4.512 0.381 1 0 "[ ]"
2 95 GLN 5.421 0.597 4 2 "[ -+]"
2 96 LEU 5.942 0.561 2 1 "[ + ]"
2 97 LYS 3.948 0.422 1 0 "[ ]"
2 98 VAL 5.100 0.453 2 0 "[ ]"
2 99 ILE 6.857 0.546 2 1 "[ + ]"
2 100 VAL 1.526 0.465 4 0 "[ ]"
2 107 LEU 1.526 0.465 4 0 "[ ]"
2 108 TYR 9.438 1.100 2 4 [*+**]
2 109 PHE 5.633 0.368 1 0 "[ ]"
2 110 PHE 4.796 0.643 1 1 "[+ ]"
2 111 ASP 10.159 2.683 4 4 [*-*+]
2 112 VAL 5.365 0.597 4 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 2 4 HIS O 2 7 SER H . . 1.000 1.928 1.890 1.987 0.987 2 4 [-+**] 1
2 2 4 HIS O 2 7 SER N . . 2.000 2.854 2.826 2.881 0.881 2 4 [-+**] 1
3 2 4 HIS O 2 8 LEU H . . 1.000 3.004 2.915 3.042 2.042 4 4 [-**+] 1
4 2 4 HIS O 2 8 LEU N . . 2.000 3.587 3.442 3.677 1.677 2 4 [*+-*] 1
5 2 10 LYS O 2 13 GLN H . . 1.000 2.835 2.571 3.018 2.018 3 4 [*-+*] 1
6 2 10 LYS O 2 13 GLN N . . 2.000 3.256 3.141 3.352 1.352 3 4 [*-+*] 1
7 2 10 LYS O 2 14 GLN H . . 1.000 2.138 2.046 2.271 1.271 4 4 [**-+] 1
8 2 10 LYS O 2 14 GLN N . . 2.000 2.806 2.739 2.850 0.850 4 4 [**-+] 1
9 2 11 GLU O 2 14 GLN H . . 1.000 2.464 2.260 2.634 1.634 1 4 [+**-] 1
10 2 11 GLU O 2 14 GLN N . . 2.000 3.261 3.088 3.425 1.425 1 4 [+**-] 1
11 2 11 GLU O 2 15 TYR H . . 1.000 2.387 2.040 2.544 1.544 2 4 [*+-*] 1
12 2 11 GLU O 2 15 TYR N . . 2.000 3.253 3.018 3.490 1.490 1 4 [+*-*] 1
13 2 12 LEU O 2 15 TYR H . . 1.000 2.782 2.420 3.036 2.036 3 4 [*-+*] 1
14 2 12 LEU O 2 15 TYR N . . 2.000 3.272 3.211 3.349 1.349 4 4 [-**+] 1
15 2 36 ILE H 2 111 ASP H . . 2.000 4.084 3.636 4.683 2.683 4 4 [-**+] 1
16 2 38 ILE H 2 51 ASN H . . 2.500 2.845 2.814 2.888 0.388 1 0 "[ ]" 1
17 2 38 ILE H 2 51 ASN O . . 1.700 3.173 3.165 3.187 1.487 4 4 [**-+] 1
18 2 38 ILE HA 2 110 PHE HA . . 2.000 2.493 2.375 2.643 0.643 1 1 "[+ ]" 1
19 2 38 ILE N 2 51 ASN O . . 2.700 4.089 4.058 4.110 1.410 4 4 [**-+] 1
20 2 38 ILE O 2 51 ASN H . . 1.700 1.793 1.758 1.855 0.155 3 0 "[ ]" 1
21 2 38 ILE O 2 51 ASN N . . 2.700 2.720 2.695 2.768 0.068 3 0 "[ ]" 1
22 2 39 LEU H 2 109 PHE H . . 2.900 3.042 2.882 3.232 0.332 4 0 "[ ]" 1
23 2 39 LEU H 2 109 PHE O . . 1.700 1.991 1.922 2.068 0.368 1 0 "[ ]" 1
24 2 39 LEU HA 2 50 SER HA . . 2.100 2.353 2.322 2.420 0.320 1 0 "[ ]" 1
25 2 39 LEU N 2 109 PHE O . . 2.700 2.805 2.772 2.869 0.169 1 0 "[ ]" 1
26 2 39 LEU O 2 109 PHE H . . 1.700 2.052 2.031 2.067 0.367 1 0 "[ ]" 1
27 2 39 LEU O 2 109 PHE N . . 2.700 3.020 3.008 3.033 0.333 2 0 "[ ]" 1
28 2 40 LEU H 2 49 TRP H . . 2.900 3.407 3.363 3.439 0.539 2 2 "[-+ ]" 1
29 2 40 LEU H 2 49 TRP O . . 1.700 1.773 1.739 1.799 0.099 4 0 "[ ]" 1
30 2 40 LEU HA 2 108 TYR HA . . 2.000 2.973 2.887 3.100 1.100 2 4 [*+-*] 1
31 2 40 LEU N 2 49 TRP O . . 2.700 2.713 2.663 2.752 0.052 4 0 "[ ]" 1
32 2 40 LEU O 2 49 TRP H . . 1.700 2.070 2.017 2.137 0.437 1 0 "[ ]" 1
33 2 40 LEU O 2 49 TRP N . . 2.700 2.979 2.963 3.016 0.316 1 0 "[ ]" 1
34 2 42 ASP H 2 46 LYS H . . 2.900 3.160 2.864 3.288 0.388 1 0 "[ ]" 1
35 2 42 ASP H 2 46 LYS O . . 1.700 2.072 1.998 2.114 0.414 1 0 "[ ]" 1
36 2 42 ASP H 2 48 GLU H . . 2.000 4.177 4.012 4.467 2.467 1 4 [+*-*] 1
37 2 42 ASP N 2 46 LYS O . . 2.700 2.973 2.920 3.001 0.301 4 0 "[ ]" 1
38 2 52 ARG O 2 55 ALA H . . 1.000 2.685 2.570 2.869 1.869 3 4 [-*+*] 1
39 2 52 ARG O 2 55 ALA N . . 2.000 2.893 2.843 2.969 0.969 3 4 [-*+*] 1
40 2 52 ARG O 2 56 ALA H . . 1.000 2.309 2.030 2.427 1.427 4 4 [*-*+] 1
41 2 52 ARG O 2 56 ALA N . . 2.000 3.261 3.004 3.364 1.364 3 4 [*-+*] 1
42 2 53 PHE O 2 56 ALA H . . 1.000 3.098 3.067 3.138 2.138 1 4 [+-**] 1
43 2 53 PHE O 2 56 ALA N . . 2.000 3.465 3.345 3.594 1.594 3 4 [**+-] 1
44 2 53 PHE O 2 57 CYS H . . 1.000 2.157 2.008 2.334 1.334 3 4 [**+-] 1
45 2 53 PHE O 2 57 CYS N . . 2.000 3.096 2.968 3.275 1.275 3 4 [*-+*] 1
46 2 54 LEU O 2 57 CYS H . . 1.000 2.491 2.174 2.687 1.687 2 4 [*+-*] 1
47 2 54 LEU O 2 57 CYS N . . 2.000 2.997 2.717 3.194 1.194 2 4 [*+-*] 1
48 2 55 ALA O 2 58 PHE H . . 1.000 2.312 1.947 2.671 1.671 4 4 [-**+] 1
49 2 55 ALA O 2 58 PHE N . . 2.000 3.015 2.862 3.159 1.159 4 4 [-**+] 1
50 2 68 LEU O 2 71 LEU H . . 1.000 2.504 2.467 2.544 1.544 1 4 [+**-] 1
51 2 68 LEU O 2 71 LEU N . . 2.000 3.099 3.019 3.165 1.165 3 4 [**+-] 1
52 2 73 GLU O 2 76 ALA H . . 1.000 2.154 2.021 2.311 1.311 3 4 [*-+*] 1
53 2 73 GLU O 2 76 ALA N . . 2.000 2.980 2.866 3.124 1.124 3 4 [**+-] 1
54 2 73 GLU O 2 77 ALA H . . 1.000 2.872 2.573 3.038 2.038 2 4 [*+*-] 1
55 2 73 GLU O 2 77 ALA N . . 2.000 3.747 3.459 3.899 1.899 2 4 [*+*-] 1
56 2 74 PRO O 2 77 ALA H . . 1.000 2.936 2.816 3.027 2.027 2 4 [*+*-] 1
57 2 74 PRO O 2 77 ALA N . . 2.000 3.677 3.532 3.770 1.770 2 4 [*+*-] 1
58 2 74 PRO O 2 78 PHE H . . 1.000 2.916 2.625 3.044 2.044 1 4 [+**-] 1
59 2 74 PRO O 2 78 PHE N . . 2.000 3.816 3.534 3.975 1.975 1 4 [+**-] 1
60 2 75 LEU O 2 78 PHE H . . 1.000 2.722 2.644 2.801 1.801 4 4 [**-+] 1
61 2 75 LEU O 2 78 PHE N . . 2.000 3.237 3.171 3.313 1.313 4 4 [-**+] 1
62 2 75 LEU O 2 79 VAL H . . 1.000 1.955 1.907 1.995 0.995 4 4 [*-*+] 1
63 2 75 LEU O 2 79 VAL N . . 2.000 2.889 2.859 2.906 0.906 1 4 [+-**] 1
64 2 76 ALA O 2 79 VAL H . . 1.000 2.995 2.898 3.044 2.044 4 4 [**-+] 1
65 2 76 ALA O 2 79 VAL N . . 2.000 3.584 3.501 3.705 1.705 4 4 [**-+] 1
66 2 76 ALA O 2 80 LYS H . . 1.000 2.859 2.786 2.961 1.961 4 4 [*-*+] 1
67 2 76 ALA O 2 80 LYS N . . 2.000 3.553 3.378 3.743 1.743 4 4 [*-*+] 1
68 2 77 ALA O 2 80 LYS H . . 1.000 2.532 2.312 2.741 1.741 3 4 [-*+*] 1
69 2 77 ALA O 2 80 LYS N . . 2.000 3.322 3.087 3.551 1.551 3 4 [-*+*] 1
70 2 77 ALA O 2 81 LYS H . . 1.000 2.750 2.312 3.024 2.024 3 4 [*-+*] 1
71 2 77 ALA O 2 81 LYS N . . 2.000 3.333 3.090 3.684 1.684 3 4 [-*+*] 1
72 2 86 GLU HA 2 99 ILE HA . . 2.100 2.428 2.404 2.492 0.392 3 0 "[ ]" 1
73 2 87 GLU H 2 98 VAL H . . 2.900 2.752 2.686 2.795 . 0 0 "[ ]" 1
74 2 87 GLU H 2 98 VAL O . . 1.700 2.097 2.049 2.153 0.453 2 0 "[ ]" 1
75 2 87 GLU N 2 98 VAL O . . 2.700 3.003 2.946 3.061 0.361 2 0 "[ ]" 1
76 2 87 GLU O 2 98 VAL H . . 1.700 1.931 1.760 2.063 0.363 2 0 "[ ]" 1
77 2 87 GLU O 2 98 VAL N . . 2.700 2.851 2.723 2.974 0.274 3 0 "[ ]" 1
78 2 88 ILE HA 2 97 LYS HA . . 2.100 2.381 2.298 2.520 0.420 3 0 "[ ]" 1
79 2 89 ILE H 2 96 LEU H . . 2.900 3.245 3.170 3.326 0.426 2 0 "[ ]" 1
80 2 89 ILE H 2 96 LEU O . . 1.700 2.144 2.124 2.159 0.459 3 0 "[ ]" 1
81 2 89 ILE N 2 96 LEU O . . 2.700 2.918 2.887 2.942 0.242 1 0 "[ ]" 1
82 2 89 ILE O 2 96 LEU H . . 1.700 1.722 1.699 1.751 0.051 4 0 "[ ]" 1
83 2 89 ILE O 2 96 LEU N . . 2.700 2.665 2.629 2.692 . 0 0 "[ ]" 1
84 2 90 GLU HA 2 95 GLN HA . . 2.100 2.099 2.062 2.133 0.033 2 0 "[ ]" 1
85 2 91 LEU H 2 94 LYS H . . 2.900 3.218 3.184 3.252 0.352 1 0 "[ ]" 1
86 2 91 LEU H 2 94 LYS O . . 1.700 1.802 1.781 1.852 0.152 2 0 "[ ]" 1
87 2 91 LEU N 2 94 LYS O . . 2.700 2.776 2.755 2.804 0.104 2 0 "[ ]" 1
88 2 91 LEU O 2 94 LYS H . . 1.700 2.051 2.016 2.081 0.381 1 0 "[ ]" 1
89 2 91 LEU O 2 94 LYS N . . 2.700 2.981 2.966 2.994 0.294 1 0 "[ ]" 1
90 2 95 GLN H 2 112 VAL H . . 2.900 3.183 3.046 3.267 0.367 2 0 "[ ]" 1
91 2 95 GLN H 2 112 VAL O . . 1.700 2.176 2.070 2.297 0.597 4 2 "[ -+]" 1
92 2 95 GLN N 2 112 VAL O . . 2.700 3.105 3.038 3.176 0.476 4 0 "[ ]" 1
93 2 95 GLN O 2 112 VAL H . . 1.700 1.877 1.765 2.001 0.301 3 0 "[ ]" 1
94 2 95 GLN O 2 112 VAL N . . 2.700 2.610 2.589 2.626 . 0 0 "[ ]" 1
95 2 96 LEU HA 2 111 ASP HA . . 2.100 2.556 2.493 2.661 0.561 2 1 "[ + ]" 1
96 2 97 LYS H 2 110 PHE H . . 2.900 3.239 3.166 3.322 0.422 1 0 "[ ]" 1
97 2 97 LYS H 2 110 PHE O . . 1.700 1.858 1.833 1.902 0.202 2 0 "[ ]" 1
98 2 97 LYS N 2 110 PHE O . . 2.700 2.730 2.699 2.806 0.106 2 0 "[ ]" 1
99 2 97 LYS O 2 110 PHE H . . 1.700 1.827 1.742 1.984 0.284 2 0 "[ ]" 1
100 2 97 LYS O 2 110 PHE N . . 2.700 2.738 2.648 2.871 0.171 2 0 "[ ]" 1
101 2 98 VAL HA 2 109 PHE HA . . 2.100 2.293 2.216 2.343 0.243 4 0 "[ ]" 1
102 2 99 ILE H 2 108 TYR H . . 2.900 3.303 3.243 3.446 0.546 2 1 "[ + ]" 1
103 2 99 ILE H 2 108 TYR O . . 1.700 2.097 2.062 2.133 0.433 1 0 "[ ]" 1
104 2 99 ILE N 2 108 TYR O . . 2.700 2.821 2.775 2.881 0.181 2 0 "[ ]" 1
105 2 99 ILE O 2 108 TYR H . . 1.700 2.009 1.916 2.077 0.377 2 0 "[ ]" 1
106 2 99 ILE O 2 108 TYR N . . 2.700 2.857 2.806 2.917 0.217 1 0 "[ ]" 1
107 2 100 VAL HA 2 107 LEU HA . . 2.100 2.481 2.441 2.565 0.465 4 0 "[ ]" 1
stop_
save_
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