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 |
|
|
598063 |
2mqq   |
25043 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2mqq
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 78
_TA_constraint_stats_list.Viol_count 463
_TA_constraint_stats_list.Viol_total 1283.09
_TA_constraint_stats_list.Viol_max 4.27
_TA_constraint_stats_list.Viol_rms 0.17
_TA_constraint_stats_list.Viol_average_all_restraints 0.04
_TA_constraint_stats_list.Viol_average_violations_only 0.14
_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 PHI 1 23 ASP C 1 24 ARG N 1 24 ARG CA 1 24 ARG C -76.00 -56.00 -74.38 -75.95 -75.96 0.09 5 0 "[ . 1 . 2]"
2 PSI 1 24 ARG N 1 24 ARG CA 1 24 ARG C 1 25 VAL N -51.60 -31.60 -46.25 -51.67 -39.11 0.07 6 0 "[ . 1 . 2]"
3 PHI 1 28 VAL C 1 29 PHE N 1 29 PHE CA 1 29 PHE C -76.50 -55.50 -76.57 -76.72 -76.49 0.22 8 0 "[ . 1 . 2]"
4 PSI 1 29 PHE N 1 29 PHE CA 1 29 PHE C 1 30 CYS N -48.50 8.50 -6.14 -20.48 -3.21 . . 0 "[ . 1 . 2]"
5 PHI 1 30 CYS C 1 31 LEU N 1 31 LEU CA 1 31 LEU C -108.60 -49.50 -60.36 -60.92 -61.29 . . 0 "[ . 1 . 2]"
6 PSI 1 31 LEU N 1 31 LEU CA 1 31 LEU C 1 32 TYR N -54.90 30.80 -17.23 -14.46 -14.86 . . 0 "[ . 1 . 2]"
7 PHI 1 34 ASN C 1 35 VAL N 1 35 VAL CA 1 35 VAL C -114.00 -66.00 -114.05 -114.17 -113.94 0.17 14 0 "[ . 1 . 2]"
8 PSI 1 35 VAL N 1 35 VAL CA 1 35 VAL C 1 36 GLU N 102.50 165.50 164.83 165.55 165.53 0.09 9 0 "[ . 1 . 2]"
9 PHI 1 36 GLU C 1 37 LYS N 1 37 LYS CA 1 37 LYS C -154.40 -116.50 -151.53 -152.11 -153.31 0.14 20 0 "[ . 1 . 2]"
10 PSI 1 37 LYS N 1 37 LYS CA 1 37 LYS C 1 38 VAL N 129.80 174.60 164.95 152.46 174.44 . . 0 "[ . 1 . 2]"
11 PHI 1 41 MET C 1 42 LYS N 1 42 LYS CA 1 42 LYS C -79.20 -42.10 -79.19 -79.36 -78.92 0.16 5 0 "[ . 1 . 2]"
12 PSI 1 42 LYS N 1 42 LYS CA 1 42 LYS C 1 43 SER N -52.90 -5.60 -15.68 -33.96 -5.56 0.04 3 0 "[ . 1 . 2]"
13 PHI 1 42 LYS C 1 43 SER N 1 43 SER CA 1 43 SER C -102.00 -78.00 -86.31 -102.05 -77.74 0.26 10 0 "[ . 1 . 2]"
14 PSI 1 43 SER N 1 43 SER CA 1 43 SER C 1 44 LYS N -19.50 1.50 -7.22 -1.23 -4.02 0.13 5 0 "[ . 1 . 2]"
15 PHI 1 53 ALA C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -129.50 -72.50 -72.51 -73.31 -72.24 0.26 1 0 "[ . 1 . 2]"
16 PSI 1 54 ASP N 1 54 ASP CA 1 54 ASP C 1 55 GLY N -33.50 29.50 -33.17 -34.76 -29.63 1.26 3 0 "[ . 1 . 2]"
17 PHI 1 64 HIS C 1 65 LEU N 1 65 LEU CA 1 65 LEU C -134.50 -59.50 -132.79 -134.72 -121.72 0.22 7 0 "[ . 1 . 2]"
18 PSI 1 65 LEU N 1 65 LEU CA 1 65 LEU C 1 66 ASN N -17.00 19.00 -11.53 -15.34 -5.53 . . 0 "[ . 1 . 2]"
19 PHI 1 65 LEU C 1 66 ASN N 1 66 ASN CA 1 66 ASN C -71.60 -51.60 -71.53 -71.96 -70.27 0.36 18 0 "[ . 1 . 2]"
20 PSI 1 66 ASN N 1 66 ASN CA 1 66 ASN C 1 67 ASN N 100.70 150.70 101.18 100.74 105.32 . . 0 "[ . 1 . 2]"
21 PHI 1 66 ASN C 1 67 ASN N 1 67 ASN CA 1 67 ASN C 57.00 77.00 77.23 75.15 79.40 2.40 1 0 "[ . 1 . 2]"
22 PSI 1 67 ASN N 1 67 ASN CA 1 67 ASN C 1 68 ASN N 1.60 21.60 21.78 21.23 20.75 0.56 11 0 "[ . 1 . 2]"
23 PHI 1 67 ASN C 1 68 ASN N 1 68 ASN CA 1 68 ASN C -87.70 -57.70 -81.10 -87.65 -74.16 . . 0 "[ . 1 . 2]"
24 PSI 1 68 ASN N 1 68 ASN CA 1 68 ASN C 1 69 PHE N 143.10 163.10 160.55 154.95 163.19 0.09 19 0 "[ . 1 . 2]"
25 PHI 1 88 GLY C 1 89 GLN N 1 89 GLN CA 1 89 GLN C -117.90 -72.50 -73.00 -78.32 -72.31 0.19 11 0 "[ . 1 . 2]"
26 PSI 1 89 GLN N 1 89 GLN CA 1 89 GLN C 1 90 SER N 65.90 179.50 160.30 160.90 158.79 . . 0 "[ . 1 . 2]"
27 PHI 1 94 GLU C 1 95 ASP N 1 95 ASP CA 1 95 ASP C -120.50 -87.50 -120.49 -120.17 -120.40 0.12 5 0 "[ . 1 . 2]"
28 PSI 1 95 ASP N 1 95 ASP CA 1 95 ASP C 1 96 GLY N 0.50 27.50 19.58 9.71 27.25 . . 0 "[ . 1 . 2]"
29 PHI 1 96 GLY C 1 97 SER N 1 97 SER CA 1 97 SER C -133.00 -83.00 -119.45 -133.10 -86.35 0.10 4 0 "[ . 1 . 2]"
30 PSI 1 97 SER N 1 97 SER CA 1 97 SER C 1 98 CYS N -50.20 10.20 -17.96 -18.39 -22.56 . . 0 "[ . 1 . 2]"
31 PHI 1 97 SER C 1 98 CYS N 1 98 CYS CA 1 98 CYS C -127.00 -79.00 -127.06 -127.09 -127.09 0.13 10 0 "[ . 1 . 2]"
32 PSI 1 98 CYS N 1 98 CYS CA 1 98 CYS C 1 99 SER N 102.00 156.00 148.88 136.97 156.03 0.03 18 0 "[ . 1 . 2]"
33 PHI 1 104 SER C 1 105 GLU N 1 105 GLU CA 1 105 GLU C -114.00 -72.00 -103.60 -113.91 -113.95 0.08 1 0 "[ . 1 . 2]"
34 PSI 1 105 GLU N 1 105 GLU CA 1 105 GLU C 1 106 SER N -22.50 28.50 -0.62 1.48 1.29 . . 0 "[ . 1 . 2]"
35 PHI 1 109 ASN C 1 110 ARG N 1 110 ARG CA 1 110 ARG C -81.00 -57.00 -76.04 -74.78 -75.32 0.17 14 0 "[ . 1 . 2]"
36 PSI 1 110 ARG N 1 110 ARG CA 1 110 ARG C 1 111 PHE N -33.50 5.50 -31.73 -33.84 -24.14 0.34 6 0 "[ . 1 . 2]"
37 PHI 1 110 ARG C 1 111 PHE N 1 111 PHE CA 1 111 PHE C -98.00 -50.00 -97.42 -95.25 -97.92 0.19 19 0 "[ . 1 . 2]"
38 PSI 1 111 PHE N 1 111 PHE CA 1 111 PHE C 1 112 SER N -63.50 17.50 13.62 14.26 11.95 0.03 4 0 "[ . 1 . 2]"
39 PHI 1 118 ALA C 1 119 LYS N 1 119 LYS CA 1 119 LYS C -124.00 -61.80 -124.04 -124.06 -124.07 0.09 17 0 "[ . 1 . 2]"
40 PSI 1 119 LYS N 1 119 LYS CA 1 119 LYS C 1 120 ASN N -46.30 38.40 3.66 -10.17 31.64 . . 0 "[ . 1 . 2]"
41 PHI 1 120 ASN C 1 121 ARG N 1 121 ARG CA 1 121 ARG C -173.00 -34.30 -147.06 -155.34 -118.60 . . 0 "[ . 1 . 2]"
42 PSI 1 121 ARG N 1 121 ARG CA 1 121 ARG C 1 122 ILE N 97.60 173.40 136.51 144.83 141.87 0.02 18 0 "[ . 1 . 2]"
43 PHI 1 122 ILE C 1 123 GLN N 1 123 GLN CA 1 123 GLN C -173.00 -34.30 -146.25 -150.11 -150.21 . . 0 "[ . 1 . 2]"
44 PSI 1 123 GLN N 1 123 GLN CA 1 123 GLN C 1 124 HIS N 97.60 173.40 163.60 97.68 173.48 0.08 17 0 "[ . 1 . 2]"
45 PHI 1 126 SER C 1 127 ASN N 1 127 ASN CA 1 127 ASN C -103.80 -83.80 -83.72 -83.74 -83.74 0.15 13 0 "[ . 1 . 2]"
46 PSI 1 127 ASN N 1 127 ASN CA 1 127 ASN C 1 128 VAL N -11.70 8.20 -2.89 2.31 0.60 . . 0 "[ . 1 . 2]"
47 PHI 1 132 PHE C 1 133 ASN N 1 133 ASN CA 1 133 ASN C 48.00 68.00 56.71 57.48 57.10 . . 0 "[ . 1 . 2]"
48 PSI 1 133 ASN N 1 133 ASN CA 1 133 ASN C 1 134 ALA N 30.50 57.50 55.35 31.87 57.60 0.10 20 0 "[ . 1 . 2]"
49 PHI 1 135 PRO C 1 136 LEU N 1 136 LEU CA 1 136 LEU C -68.60 -48.60 -68.51 -68.78 -68.16 0.18 15 0 "[ . 1 . 2]"
50 PSI 1 136 LEU N 1 136 LEU CA 1 136 LEU C 1 137 GLU N -42.00 -16.40 -16.53 -16.43 -16.46 0.10 3 0 "[ . 1 . 2]"
51 PHI 1 136 LEU C 1 137 GLU N 1 137 GLU CA 1 137 GLU C -123.00 -69.00 -115.61 -100.44 -109.27 0.05 8 0 "[ . 1 . 2]"
52 PSI 1 137 GLU N 1 137 GLU CA 1 137 GLU C 1 138 VAL N -32.50 30.50 19.30 -10.60 27.71 . . 0 "[ . 1 . 2]"
53 PHI 1 138 VAL C 1 139 THR N 1 139 THR CA 1 139 THR C -125.00 -55.00 -54.84 -55.38 -54.30 0.70 15 0 "[ . 1 . 2]"
54 PSI 1 139 THR N 1 139 THR CA 1 139 THR C 1 140 GLU N 155.50 -177.50 -177.78 178.89 -176.86 0.64 10 0 "[ . 1 . 2]"
55 PHI 1 149 GLU C 1 150 LEU N 1 150 LEU CA 1 150 LEU C -115.00 -67.00 -98.13 -115.04 -84.35 0.04 11 0 "[ . 1 . 2]"
56 PSI 1 150 LEU N 1 150 LEU CA 1 150 LEU C 1 151 GLY N -6.00 18.00 -4.58 -2.90 -3.66 0.06 14 0 "[ . 1 . 2]"
57 PHI 1 151 GLY C 1 152 VAL N 1 152 VAL CA 1 152 VAL C 175.90 -77.00 -85.17 -77.10 -77.34 0.09 13 0 "[ . 1 . 2]"
58 PSI 1 152 VAL N 1 152 VAL CA 1 152 VAL C 1 153 LYS N 148.20 179.20 158.51 151.16 148.47 . . 0 "[ . 1 . 2]"
59 PHI 1 165 SER C 1 166 GLU N 1 166 GLU CA 1 166 GLU C -117.00 -97.00 -102.30 -97.00 -97.04 0.21 10 0 "[ . 1 . 2]"
60 PSI 1 166 GLU N 1 166 GLU CA 1 166 GLU C 1 167 ARG N -8.00 12.00 -6.19 -8.09 6.17 0.09 2 0 "[ . 1 . 2]"
61 PHI 1 192 GLN C 1 193 MET N 1 193 MET CA 1 193 MET C -126.60 -83.60 -87.44 -126.66 -83.41 0.19 5 0 "[ . 1 . 2]"
62 PSI 1 193 MET N 1 193 MET CA 1 193 MET C 1 194 LYS N 109.60 152.60 152.22 152.54 152.45 0.11 6 0 "[ . 1 . 2]"
63 PHI 1 201 PRO C 1 202 TYR N 1 202 TYR CA 1 202 TYR C -129.90 -81.30 -129.85 -129.82 -129.87 0.13 6 0 "[ . 1 . 2]"
64 PSI 1 202 TYR N 1 202 TYR CA 1 202 TYR C 1 203 THR N 88.10 142.30 142.35 142.29 142.46 0.16 14 0 "[ . 1 . 2]"
65 PHI 1 211 ALA C 1 212 GLN N 1 212 GLN CA 1 212 GLN C -136.50 -67.50 -90.98 -93.53 -93.99 . . 0 "[ . 1 . 2]"
66 PSI 1 212 GLN N 1 212 GLN CA 1 212 GLN C 1 213 HIS N -3.00 21.00 -2.30 -3.14 -3.20 4.27 11 0 "[ . 1 . 2]"
67 PHI 1 212 GLN C 1 213 HIS N 1 213 HIS CA 1 213 HIS C -179.00 -134.00 -165.90 -170.98 -171.37 0.41 20 0 "[ . 1 . 2]"
68 PSI 1 213 HIS N 1 213 HIS CA 1 213 HIS C 1 214 ALA N 136.00 178.00 174.54 165.37 178.36 0.36 17 0 "[ . 1 . 2]"
69 DELTA 2 1 A C5' 2 1 A C4' 2 1 A C3' 2 1 A O3' 130.00 -170.00 158.89 156.14 159.84 . . 0 "[ . 1 . 2]"
70 DELTA 2 1 A C5' 2 1 A C4' 2 1 A C3' 2 1 A O3' 130.00 -170.00 158.89 156.14 159.84 . . 0 "[ . 1 . 2]"
71 DELTA 2 2 C C5' 2 2 C C4' 2 2 C C3' 2 2 C O3' 130.00 -170.00 139.32 140.11 139.45 . . 0 "[ . 1 . 2]"
72 DELTA 2 2 C C5' 2 2 C C4' 2 2 C C3' 2 2 C O3' 130.00 -170.00 139.32 140.11 139.45 . . 0 "[ . 1 . 2]"
73 DELTA 2 3 A C5' 2 3 A C4' 2 3 A C3' 2 3 A O3' 130.00 -170.00 144.36 129.89 152.92 0.11 17 0 "[ . 1 . 2]"
74 DELTA 2 3 A C5' 2 3 A C4' 2 3 A C3' 2 3 A O3' 130.00 -170.00 144.36 129.89 152.92 0.11 17 0 "[ . 1 . 2]"
75 DELTA 2 4 C C5' 2 4 C C4' 2 4 C C3' 2 4 C O3' 130.00 -170.00 142.40 129.83 162.49 0.17 12 0 "[ . 1 . 2]"
76 DELTA 2 4 C C5' 2 4 C C4' 2 4 C C3' 2 4 C O3' 130.00 -170.00 142.40 129.83 162.49 0.17 12 0 "[ . 1 . 2]"
77 DELTA 2 5 A C5' 2 5 A C4' 2 5 A C3' 2 5 A O3' 130.00 -170.00 129.89 129.86 129.83 0.26 10 0 "[ . 1 . 2]"
78 DELTA 2 5 A C5' 2 5 A C4' 2 5 A C3' 2 5 A O3' 130.00 -170.00 129.89 129.86 129.83 0.26 10 0 "[ . 1 . 2]"
stop_
save_
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