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 |
|
|
470852 |
1ap7   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ap7
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 77
_TA_constraint_stats_list.Viol_count 160
_TA_constraint_stats_list.Viol_total 974.87
_TA_constraint_stats_list.Viol_max 2.24
_TA_constraint_stats_list.Viol_rms 0.13
_TA_constraint_stats_list.Viol_average_all_restraints 0.03
_TA_constraint_stats_list.Viol_average_violations_only 0.30
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 13 ARG C 1 14 LEU N 1 14 LEU CA 1 14 LEU C -83.00 -43.00 -70.56 -70.01 -70.87 . . 0 "[ . 1 . 2]"
2 . 1 14 LEU C 1 15 SER N 1 15 SER CA 1 15 SER C -83.00 -43.00 -60.69 -73.32 -55.81 . . 0 "[ . 1 . 2]"
3 . 1 15 SER C 1 16 GLY N 1 16 GLY CA 1 16 GLY C -83.00 -43.00 -70.41 -73.18 -57.10 . . 0 "[ . 1 . 2]"
4 . 1 16 GLY C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -83.00 -43.00 -66.44 -71.61 -72.21 . . 0 "[ . 1 . 2]"
5 . 1 17 ALA C 1 18 ALA N 1 18 ALA CA 1 18 ALA C -83.00 -43.00 -57.95 -72.84 -52.43 . . 0 "[ . 1 . 2]"
6 . 1 18 ALA C 1 19 ALA N 1 19 ALA CA 1 19 ALA C -83.00 -43.00 -69.42 -68.77 -71.66 . . 0 "[ . 1 . 2]"
7 . 1 19 ALA C 1 20 ARG N 1 20 ARG CA 1 20 ARG C -83.00 -43.00 -71.64 -68.59 -70.42 . . 0 "[ . 1 . 2]"
8 . 1 22 ASP C 1 23 VAL N 1 23 VAL CA 1 23 VAL C -83.00 -43.00 -53.01 -52.75 -52.83 . . 0 "[ . 1 . 2]"
9 . 1 23 VAL C 1 24 GLN N 1 24 GLN CA 1 24 GLN C -83.00 -43.00 -73.64 -75.14 -70.66 . . 0 "[ . 1 . 2]"
10 . 1 24 GLN C 1 25 GLU N 1 25 GLU CA 1 25 GLU C -83.00 -43.00 -72.94 -72.87 -72.99 . . 0 "[ . 1 . 2]"
11 . 1 25 GLU C 1 26 VAL N 1 26 VAL CA 1 26 VAL C -83.00 -43.00 -53.63 -53.87 -57.92 . . 0 "[ . 1 . 2]"
12 . 1 26 VAL C 1 27 ARG N 1 27 ARG CA 1 27 ARG C -83.00 -43.00 -72.14 -71.29 -72.03 . . 0 "[ . 1 . 2]"
13 . 1 27 ARG C 1 28 ARG N 1 28 ARG CA 1 28 ARG C -83.00 -43.00 -59.36 -63.50 -66.20 . . 0 "[ . 1 . 2]"
14 . 1 28 ARG C 1 29 LEU N 1 29 LEU CA 1 29 LEU C -83.00 -43.00 -67.06 -74.43 -52.72 . . 0 "[ . 1 . 2]"
15 . 1 29 LEU C 1 30 LEU N 1 30 LEU CA 1 30 LEU C -83.00 -43.00 -71.49 -67.61 -69.68 . . 0 "[ . 1 . 2]"
16 . 1 30 LEU C 1 31 HIS N 1 31 HIS CA 1 31 HIS C -83.00 -43.00 -70.07 -73.29 -59.29 . . 0 "[ . 1 . 2]"
17 . 1 46 THR C 1 47 ALA N 1 47 ALA CA 1 47 ALA C -83.00 -43.00 -57.65 -72.27 -52.75 . . 0 "[ . 1 . 2]"
18 . 1 47 ALA C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -83.00 -43.00 -69.08 -73.44 -53.05 . . 0 "[ . 1 . 2]"
19 . 1 48 LEU C 1 49 GLN N 1 49 GLN CA 1 49 GLN C -83.00 -43.00 -66.57 -70.10 -72.97 . . 0 "[ . 1 . 2]"
20 . 1 56 PRO C 1 57 ALA N 1 57 ALA CA 1 57 ALA C -63.00 -63.00 -63.25 -64.41 -62.75 1.41 15 0 "[ . 1 . 2]"
21 . 1 57 ALA C 1 58 VAL N 1 58 VAL CA 1 58 VAL C -63.00 -63.00 -62.67 -62.64 -62.85 1.06 15 0 "[ . 1 . 2]"
22 . 1 58 VAL C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -63.00 -63.00 -63.40 -64.00 -62.70 1.00 4 0 "[ . 1 . 2]"
23 . 1 59 ALA C 1 60 LEU N 1 60 LEU CA 1 60 LEU C -63.00 -63.00 -63.17 -63.15 -63.15 0.61 19 0 "[ . 1 . 2]"
24 . 1 60 LEU C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -63.00 -63.00 -62.83 -62.52 -62.54 0.69 5 0 "[ . 1 . 2]"
25 . 1 61 GLU C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -63.00 -63.00 -62.87 -63.86 -62.32 0.86 2 0 "[ . 1 . 2]"
26 . 1 62 LEU C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -63.00 -63.00 -63.22 -63.94 -62.78 0.94 7 0 "[ . 1 . 2]"
27 . 1 63 LEU C 1 64 LYS N 1 64 LYS CA 1 64 LYS C -63.00 -63.00 -63.07 -65.24 -62.62 2.24 7 0 "[ . 1 . 2]"
28 . 1 79 PRO C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -83.00 -43.00 -56.99 -60.31 -62.86 . . 0 "[ . 1 . 2]"
29 . 1 80 VAL C 1 81 HIS N 1 81 HIS CA 1 81 HIS C -83.00 -43.00 -61.03 -73.12 -52.75 . . 0 "[ . 1 . 2]"
30 . 1 81 HIS C 1 82 ASP N 1 82 ASP CA 1 82 ASP C -83.00 -43.00 -60.41 -62.58 -66.63 . . 0 "[ . 1 . 2]"
31 . 1 82 ASP C 1 83 ALA N 1 83 ALA CA 1 83 ALA C -83.00 -43.00 -55.73 -70.05 -51.97 . . 0 "[ . 1 . 2]"
32 . 1 83 ALA C 1 84 ALA N 1 84 ALA CA 1 84 ALA C -83.00 -43.00 -69.50 -73.71 -53.12 . . 0 "[ . 1 . 2]"
33 . 1 84 ALA C 1 85 ARG N 1 85 ARG CA 1 85 ARG C -83.00 -43.00 -67.82 -73.49 -57.16 . . 0 "[ . 1 . 2]"
34 . 1 85 ARG C 1 86 THR N 1 86 THR CA 1 86 THR C -83.00 -43.00 -69.13 -73.45 -54.33 . . 0 "[ . 1 . 2]"
35 . 1 88 PHE C 1 89 LEU N 1 89 LEU CA 1 89 LEU C -83.00 -43.00 -52.97 -58.65 -51.73 . . 0 "[ . 1 . 2]"
36 . 1 89 LEU C 1 90 ASP N 1 90 ASP CA 1 90 ASP C -83.00 -43.00 -60.44 -60.36 -62.29 . . 0 "[ . 1 . 2]"
37 . 1 90 ASP C 1 91 THR N 1 91 THR CA 1 91 THR C -83.00 -43.00 -71.18 -65.90 -68.95 . . 0 "[ . 1 . 2]"
38 . 1 91 THR C 1 92 LEU N 1 92 LEU CA 1 92 LEU C -83.00 -43.00 -58.52 -53.70 -56.16 . . 0 "[ . 1 . 2]"
39 . 1 92 LEU C 1 93 LYS N 1 93 LYS CA 1 93 LYS C -83.00 -43.00 -56.52 -54.07 -55.39 . . 0 "[ . 1 . 2]"
40 . 1 93 LYS C 1 94 VAL N 1 94 VAL CA 1 94 VAL C -83.00 -43.00 -60.78 -76.77 -51.73 . . 0 "[ . 1 . 2]"
41 . 1 94 VAL C 1 95 LEU N 1 95 LEU CA 1 95 LEU C -83.00 -43.00 -71.94 -73.69 -74.01 . . 0 "[ . 1 . 2]"
42 . 1 95 LEU C 1 96 VAL N 1 96 VAL CA 1 96 VAL C -83.00 -43.00 -67.29 -73.88 -52.54 . . 0 "[ . 1 . 2]"
43 . 1 96 VAL C 1 97 GLU N 1 97 GLU CA 1 97 GLU C -83.00 -43.00 -62.61 -59.04 -68.10 . . 0 "[ . 1 . 2]"
44 . 1 97 GLU C 1 98 HIS N 1 98 HIS CA 1 98 HIS C -83.00 -43.00 -64.08 -73.51 -55.17 . . 0 "[ . 1 . 2]"
45 . 1 112 PRO C 1 113 ILE N 1 113 ILE CA 1 113 ILE C -83.00 -43.00 -68.93 -71.00 -71.79 . . 0 "[ . 1 . 2]"
46 . 1 113 ILE C 1 114 HIS N 1 114 HIS CA 1 114 HIS C -83.00 -43.00 -57.57 -70.47 -52.61 . . 0 "[ . 1 . 2]"
47 . 1 114 HIS C 1 115 LEU N 1 115 LEU CA 1 115 LEU C -83.00 -43.00 -66.64 -73.28 -55.14 . . 0 "[ . 1 . 2]"
48 . 1 115 LEU C 1 116 ALA N 1 116 ALA CA 1 116 ALA C -83.00 -43.00 -54.29 -56.29 -60.04 . . 0 "[ . 1 . 2]"
49 . 1 116 ALA C 1 117 ILE N 1 117 ILE CA 1 117 ILE C -83.00 -43.00 -60.33 -62.88 -64.45 . . 0 "[ . 1 . 2]"
50 . 1 117 ILE C 1 118 ARG N 1 118 ARG CA 1 118 ARG C -83.00 -43.00 -68.45 -73.23 -73.26 . . 0 "[ . 1 . 2]"
51 . 1 122 SER C 1 123 SER N 1 123 SER CA 1 123 SER C -83.00 -43.00 -67.83 -74.39 -52.64 . . 0 "[ . 1 . 2]"
52 . 1 123 SER C 1 124 VAL N 1 124 VAL CA 1 124 VAL C -83.00 -43.00 -62.68 -52.27 -52.83 . . 0 "[ . 1 . 2]"
53 . 1 124 VAL C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -83.00 -43.00 -52.36 -53.30 -51.87 . . 0 "[ . 1 . 2]"
54 . 1 125 VAL C 1 126 SER N 1 126 SER CA 1 126 SER C -83.00 -43.00 -66.79 -73.53 -52.73 . . 0 "[ . 1 . 2]"
55 . 1 126 SER C 1 127 PHE N 1 127 PHE CA 1 127 PHE C -83.00 -43.00 -72.79 -69.15 -71.91 . . 0 "[ . 1 . 2]"
56 . 1 127 PHE C 1 128 LEU N 1 128 LEU CA 1 128 LEU C -83.00 -43.00 -67.44 -75.18 -59.60 . . 0 "[ . 1 . 2]"
57 . 1 128 LEU C 1 129 ALA N 1 129 ALA CA 1 129 ALA C -83.00 -43.00 -61.01 -73.12 -52.22 . . 0 "[ . 1 . 2]"
58 . 1 144 PRO C 1 145 LEU N 1 145 LEU CA 1 145 LEU C -83.00 -43.00 -68.33 -58.40 -62.25 . . 0 "[ . 1 . 2]"
59 . 1 145 LEU C 1 146 GLU N 1 146 GLU CA 1 146 GLU C -83.00 -43.00 -58.78 -72.75 -52.52 . . 0 "[ . 1 . 2]"
60 . 1 146 GLU C 1 147 LEU N 1 147 LEU CA 1 147 LEU C -83.00 -43.00 -52.97 -56.61 -52.19 . . 0 "[ . 1 . 2]"
61 . 1 147 LEU C 1 148 ALA N 1 148 ALA CA 1 148 ALA C -83.00 -43.00 -60.95 -57.17 -59.67 . . 0 "[ . 1 . 2]"
62 . 1 148 ALA C 1 149 ARG N 1 149 ARG CA 1 149 ARG C -83.00 -43.00 -65.86 -66.42 -68.55 . . 0 "[ . 1 . 2]"
63 . 1 149 ARG C 1 150 GLN N 1 150 GLN CA 1 150 GLN C -83.00 -43.00 -67.38 -68.76 -69.74 . . 0 "[ . 1 . 2]"
64 . 1 150 GLN C 1 151 ARG N 1 151 ARG CA 1 151 ARG C -83.00 -43.00 -74.50 -76.56 -73.18 . . 0 "[ . 1 . 2]"
65 . 1 151 ARG C 1 152 GLY N 1 152 GLY CA 1 152 GLY C -83.00 -43.00 -66.47 -74.21 -52.07 . . 0 "[ . 1 . 2]"
66 . 1 154 GLN C 1 155 ASN N 1 155 ASN CA 1 155 ASN C -83.00 -43.00 -73.37 -76.82 -54.99 . . 0 "[ . 1 . 2]"
67 . 1 155 ASN C 1 156 LEU N 1 156 LEU CA 1 156 LEU C -83.00 -43.00 -59.13 -66.39 -69.16 . . 0 "[ . 1 . 2]"
68 . 1 156 LEU C 1 157 MET N 1 157 MET CA 1 157 MET C -83.00 -43.00 -55.06 -52.49 -52.73 . . 0 "[ . 1 . 2]"
69 . 1 157 MET C 1 158 ASP N 1 158 ASP CA 1 158 ASP C -83.00 -43.00 -74.09 -73.62 -73.64 . . 0 "[ . 1 . 2]"
70 . 1 158 ASP C 1 159 ILE N 1 159 ILE CA 1 159 ILE C -83.00 -43.00 -55.61 -57.65 -61.71 . . 0 "[ . 1 . 2]"
71 . 1 159 ILE C 1 160 LEU N 1 160 LEU CA 1 160 LEU C -83.00 -43.00 -72.63 -74.63 -57.81 . . 0 "[ . 1 . 2]"
72 . 1 160 LEU C 1 161 GLN N 1 161 GLN CA 1 161 GLN C -83.00 -43.00 -63.98 -73.43 -52.37 . . 0 "[ . 1 . 2]"
73 . 1 161 GLN C 1 162 GLY N 1 162 GLY CA 1 162 GLY C -83.00 -43.00 -67.77 -73.31 -60.84 . . 0 "[ . 1 . 2]"
74 . 1 162 GLY C 1 163 HIS N 1 163 HIS CA 1 163 HIS C -83.00 -43.00 -68.55 -73.26 -53.93 . . 0 "[ . 1 . 2]"
75 . 1 70 ASN C 1 71 VAL N 1 71 VAL CA 1 71 VAL C -155.00 -85.00 -124.96 -107.50 -116.10 . . 0 "[ . 1 . 2]"
76 . 1 71 VAL C 1 72 GLN N 1 72 GLN CA 1 72 GLN C -155.00 -85.00 -136.05 -153.59 -104.03 . . 0 "[ . 1 . 2]"
77 . 1 72 GLN C 1 73 ASP N 1 73 ASP CA 1 73 ASP C -155.00 -85.00 -124.97 -127.52 -132.32 . . 0 "[ . 1 . 2]"
stop_
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