NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627763 |
6fgs   |
34233 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_6fgs
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 150
_TA_constraint_stats_list.Viol_count 482
_TA_constraint_stats_list.Viol_total 6891.48
_TA_constraint_stats_list.Viol_max 3.50
_TA_constraint_stats_list.Viol_rms 0.36
_TA_constraint_stats_list.Viol_average_all_restraints 0.11
_TA_constraint_stats_list.Viol_average_violations_only 0.71
_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 7 ASP C 1 8 SER N 1 8 SER CA 1 8 SER C -76.10 -51.40 -55.68 -57.06 -58.68 0.54 14 0 "[ . 1 . 2]"
2 PSI 1 8 SER N 1 8 SER CA 1 8 SER C 1 9 ARG N -51.70 -27.20 -39.54 -52.24 -26.19 1.01 11 0 "[ . 1 . 2]"
3 PHI 1 8 SER C 1 9 ARG N 1 9 ARG CA 1 9 ARG C -76.60 -56.60 -59.99 -71.08 -56.04 0.56 12 0 "[ . 1 . 2]"
4 PSI 1 9 ARG N 1 9 ARG CA 1 9 ARG C 1 10 ARG N -49.30 -29.30 -43.98 -49.93 -33.81 0.63 5 0 "[ . 1 . 2]"
5 PHI 1 9 ARG C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -71.60 -50.90 -59.79 -72.10 -53.53 0.50 16 0 "[ . 1 . 2]"
6 PSI 1 10 ARG N 1 10 ARG CA 1 10 ARG C 1 11 LEU N -55.00 -28.80 -45.30 -52.76 -40.82 . . 0 "[ . 1 . 2]"
7 PHI 1 10 ARG C 1 11 LEU N 1 11 LEU CA 1 11 LEU C -93.80 -48.60 -63.24 -61.90 -63.30 . . 0 "[ . 1 . 2]"
8 PSI 1 11 LEU N 1 11 LEU CA 1 11 LEU C 1 12 SER N -57.20 -17.50 -46.01 -47.33 -47.81 . . 0 "[ . 1 . 2]"
9 PHI 1 11 LEU C 1 12 SER N 1 12 SER CA 1 12 SER C -75.80 -55.80 -58.76 -67.70 -55.35 0.45 10 0 "[ . 1 . 2]"
10 PSI 1 12 SER N 1 12 SER CA 1 12 SER C 1 13 ILE N -51.40 -31.40 -48.01 -44.20 -45.65 0.68 18 0 "[ . 1 . 2]"
11 PHI 1 12 SER C 1 13 ILE N 1 13 ILE CA 1 13 ILE C -75.80 -54.80 -58.69 -59.00 -60.55 . . 0 "[ . 1 . 2]"
12 PSI 1 13 ILE N 1 13 ILE CA 1 13 ILE C 1 14 GLN N -51.00 -31.00 -49.60 -49.51 -50.04 1.15 4 0 "[ . 1 . 2]"
13 PHI 1 13 ILE C 1 14 GLN N 1 14 GLN CA 1 14 GLN C -73.30 -50.10 -57.82 -62.03 -53.37 . . 0 "[ . 1 . 2]"
14 PSI 1 14 GLN N 1 14 GLN CA 1 14 GLN C 1 15 ARG N -57.20 -16.60 -48.44 -52.71 -53.85 . . 0 "[ . 1 . 2]"
15 PHI 1 14 GLN C 1 15 ARG N 1 15 ARG CA 1 15 ARG C -82.20 -53.20 -59.30 -64.95 -52.93 0.27 1 0 "[ . 1 . 2]"
16 PSI 1 15 ARG N 1 15 ARG CA 1 15 ARG C 1 16 ALA N -59.50 -10.20 -45.24 -47.33 -48.23 . . 0 "[ . 1 . 2]"
17 PHI 1 15 ARG C 1 16 ALA N 1 16 ALA CA 1 16 ALA C -76.20 -56.20 -60.27 -60.00 -61.11 0.09 18 0 "[ . 1 . 2]"
18 PSI 1 16 ALA N 1 16 ALA CA 1 16 ALA C 1 17 ILE N -51.60 -31.60 -50.47 -52.32 -45.02 0.72 2 0 "[ . 1 . 2]"
19 PHI 1 16 ALA C 1 17 ILE N 1 17 ILE CA 1 17 ILE C -73.80 -53.80 -56.02 -57.57 -58.34 0.33 14 0 "[ . 1 . 2]"
20 PSI 1 17 ILE N 1 17 ILE CA 1 17 ILE C 1 18 GLN N -52.50 -32.50 -51.17 -50.99 -51.60 0.66 10 0 "[ . 1 . 2]"
21 PHI 1 17 ILE C 1 18 GLN N 1 18 GLN CA 1 18 GLN C -71.30 -51.30 -59.10 -66.06 -52.37 . . 0 "[ . 1 . 2]"
22 PSI 1 18 GLN N 1 18 GLN CA 1 18 GLN C 1 19 SER N -58.50 -25.30 -43.17 -46.06 -47.72 . . 0 "[ . 1 . 2]"
23 PHI 1 18 GLN C 1 19 SER N 1 19 SER CA 1 19 SER C -79.70 -53.40 -68.43 -64.97 -65.70 . . 0 "[ . 1 . 2]"
24 PSI 1 19 SER N 1 19 SER CA 1 19 SER C 1 20 LEU N -49.20 -28.40 -34.66 -38.98 -29.91 . . 0 "[ . 1 . 2]"
25 PHI 1 19 SER C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -75.50 -51.90 -69.72 -64.87 -67.72 . . 0 "[ . 1 . 2]"
26 PSI 1 20 LEU N 1 20 LEU CA 1 20 LEU C 1 21 VAL N -54.60 -34.60 -54.55 -56.08 -51.52 1.48 5 0 "[ . 1 . 2]"
27 PHI 1 20 LEU C 1 21 VAL N 1 21 VAL CA 1 21 VAL C -73.20 -53.20 -60.60 -69.11 -54.30 . . 0 "[ . 1 . 2]"
28 PSI 1 21 VAL N 1 21 VAL CA 1 21 VAL C 1 22 HIS N -58.40 -33.40 -38.78 -33.75 -36.39 0.50 4 0 "[ . 1 . 2]"
29 PHI 1 22 HIS C 1 23 ALA N 1 23 ALA CA 1 23 ALA C -73.70 -53.70 -58.67 -64.36 -54.48 . . 0 "[ . 1 . 2]"
30 PSI 1 23 ALA N 1 23 ALA CA 1 23 ALA C 1 24 ALA N -55.90 -31.20 -31.85 -36.55 -30.30 0.90 14 0 "[ . 1 . 2]"
31 PHI 1 23 ALA C 1 24 ALA N 1 24 ALA CA 1 24 ALA C -94.00 -55.30 -64.20 -59.82 -61.57 . . 0 "[ . 1 . 2]"
32 PSI 1 24 ALA N 1 24 ALA CA 1 24 ALA C 1 25 GLN N -53.70 -21.60 -25.31 -38.32 -21.38 0.22 17 0 "[ . 1 . 2]"
33 PHI 1 24 ALA C 1 25 GLN N 1 25 GLN CA 1 25 GLN C -122.50 -78.50 -121.71 -121.23 -122.64 1.69 10 0 "[ . 1 . 2]"
34 PSI 1 25 GLN N 1 25 GLN CA 1 25 GLN C 1 26 CYS N -43.50 29.20 -1.87 -4.63 -6.31 . . 0 "[ . 1 . 2]"
35 PHI 1 26 CYS C 1 27 ARG N 1 27 ARG CA 1 27 ARG C -112.80 -83.30 -107.82 -113.83 -114.04 1.43 1 0 "[ . 1 . 2]"
36 PSI 1 27 ARG N 1 27 ARG CA 1 27 ARG C 1 28 ASN N -16.50 24.60 -8.97 -19.12 18.19 2.62 15 0 "[ . 1 . 2]"
37 PHI 1 27 ARG C 1 28 ASN N 1 28 ASN CA 1 28 ASN C -173.10 -40.60 -77.85 -81.41 -89.79 . . 0 "[ . 1 . 2]"
38 PSI 1 28 ASN N 1 28 ASN CA 1 28 ASN C 1 29 ALA N 92.70 175.60 119.09 93.54 158.52 . . 0 "[ . 1 . 2]"
39 PHI 1 28 ASN C 1 29 ALA N 1 29 ALA CA 1 29 ALA C -91.70 -46.60 -70.48 -63.09 -64.56 2.85 17 0 "[ . 1 . 2]"
40 PSI 1 29 ALA N 1 29 ALA CA 1 29 ALA C 1 30 ASN N -40.50 -2.90 -20.47 -11.63 -17.15 0.37 19 0 "[ . 1 . 2]"
41 PHI 1 31 CYS C 1 32 SER N 1 32 SER CA 1 32 SER C -160.40 -62.00 -144.29 -137.44 -139.75 1.27 6 0 "[ . 1 . 2]"
42 PSI 1 32 SER N 1 32 SER CA 1 32 SER C 1 33 LEU N 98.30 155.60 97.43 95.71 99.75 2.59 2 0 "[ . 1 . 2]"
43 PHI 1 32 SER C 1 33 LEU N 1 33 LEU CA 1 33 LEU C -140.30 -19.50 -137.69 -142.18 -128.92 1.88 9 0 "[ . 1 . 2]"
44 PSI 1 33 LEU N 1 33 LEU CA 1 33 LEU C 1 34 PRO N 94.50 -167.10 146.44 135.66 159.22 . . 0 "[ . 1 . 2]"
45 PHI 1 34 PRO C 1 35 SER N 1 35 SER CA 1 35 SER C -77.20 -55.80 -66.14 -63.12 -63.70 0.64 8 0 "[ . 1 . 2]"
46 PSI 1 35 SER N 1 35 SER CA 1 35 SER C 1 36 CYS N -55.60 -25.70 -41.13 -44.18 -44.48 0.07 16 0 "[ . 1 . 2]"
47 PHI 1 36 CYS C 1 37 GLN N 1 37 GLN CA 1 37 GLN C -75.30 -54.20 -62.10 -60.72 -61.73 0.45 4 0 "[ . 1 . 2]"
48 PSI 1 37 GLN N 1 37 GLN CA 1 37 GLN C 1 38 LYS N -48.30 -27.70 -45.35 -49.12 -32.92 0.82 14 0 "[ . 1 . 2]"
49 PHI 1 37 GLN C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -73.60 -53.60 -67.42 -69.82 -73.95 0.51 18 0 "[ . 1 . 2]"
50 PSI 1 38 LYS N 1 38 LYS CA 1 38 LYS C 1 39 MET N -52.70 -30.20 -37.19 -46.85 -33.24 . . 0 "[ . 1 . 2]"
51 PHI 1 38 LYS C 1 39 MET N 1 39 MET CA 1 39 MET C -75.60 -55.60 -64.26 -69.74 -60.89 . . 0 "[ . 1 . 2]"
52 PSI 1 39 MET N 1 39 MET CA 1 39 MET C 1 40 LYS N -53.00 -33.00 -32.30 -35.87 -30.79 2.21 17 0 "[ . 1 . 2]"
53 PHI 1 39 MET C 1 40 LYS N 1 40 LYS CA 1 40 LYS C -74.80 -40.80 -53.54 -51.35 -51.75 . . 0 "[ . 1 . 2]"
54 PSI 1 40 LYS N 1 40 LYS CA 1 40 LYS C 1 41 ARG N -64.00 -33.60 -35.40 -41.69 -32.14 1.46 9 0 "[ . 1 . 2]"
55 PHI 1 40 LYS C 1 41 ARG N 1 41 ARG CA 1 41 ARG C -72.50 -52.50 -65.95 -71.87 -59.10 . . 0 "[ . 1 . 2]"
56 PSI 1 41 ARG N 1 41 ARG CA 1 41 ARG C 1 42 VAL N -52.70 -23.40 -46.98 -34.99 -40.66 0.84 9 0 "[ . 1 . 2]"
57 PHI 1 41 ARG C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -73.40 -53.40 -62.81 -64.45 -66.30 . . 0 "[ . 1 . 2]"
58 PSI 1 42 VAL N 1 42 VAL CA 1 42 VAL C 1 43 VAL N -54.30 -33.30 -44.93 -54.27 -35.39 . . 0 "[ . 1 . 2]"
59 PHI 1 42 VAL C 1 43 VAL N 1 43 VAL CA 1 43 VAL C -73.30 -53.30 -66.03 -63.55 -64.83 . . 0 "[ . 1 . 2]"
60 PSI 1 43 VAL N 1 43 VAL CA 1 43 VAL C 1 44 GLN N -53.60 -32.90 -38.61 -39.90 -40.77 0.23 18 0 "[ . 1 . 2]"
61 PHI 1 43 VAL C 1 44 GLN N 1 44 GLN CA 1 44 GLN C -72.70 -52.70 -61.71 -61.81 -63.66 . . 0 "[ . 1 . 2]"
62 PSI 1 44 GLN N 1 44 GLN CA 1 44 GLN C 1 45 HIS N -52.60 -32.60 -42.30 -36.84 -39.54 . . 0 "[ . 1 . 2]"
63 PHI 1 45 HIS C 1 46 THR N 1 46 THR CA 1 46 THR C -82.70 -49.30 -61.12 -57.59 -58.75 . . 0 "[ . 1 . 2]"
64 PSI 1 46 THR N 1 46 THR CA 1 46 THR C 1 47 LYS N -58.40 -17.50 -31.69 -32.00 -32.63 . . 0 "[ . 1 . 2]"
65 PHI 1 46 THR C 1 47 LYS N 1 47 LYS CA 1 47 LYS C -84.00 -53.10 -61.98 -66.42 -67.47 . . 0 "[ . 1 . 2]"
66 PSI 1 47 LYS N 1 47 LYS CA 1 47 LYS C 1 48 GLY N -59.00 -8.90 -29.52 -48.68 -15.38 . . 0 "[ . 1 . 2]"
67 PHI 1 47 LYS C 1 48 GLY N 1 48 GLY CA 1 48 GLY C -120.10 -76.20 -106.02 -107.31 -108.43 0.65 19 0 "[ . 1 . 2]"
68 PSI 1 48 GLY N 1 48 GLY CA 1 48 GLY C 1 49 CYS N -32.60 37.00 -1.14 -6.26 -10.67 . . 0 "[ . 1 . 2]"
69 PHI 1 49 CYS C 1 50 LYS N 1 50 LYS CA 1 50 LYS C -112.70 -85.40 -101.55 -113.23 -113.32 2.00 6 0 "[ . 1 . 2]"
70 PSI 1 50 LYS N 1 50 LYS CA 1 50 LYS C 1 51 ARG N -13.10 23.80 -13.71 -15.75 -4.78 2.65 11 0 "[ . 1 . 2]"
71 PHI 1 50 LYS C 1 51 ARG N 1 51 ARG CA 1 51 ARG C -87.60 -51.60 -69.72 -69.86 -70.07 . . 0 "[ . 1 . 2]"
72 PSI 1 51 ARG N 1 51 ARG CA 1 51 ARG C 1 52 LYS N -74.40 17.80 -14.01 -26.24 1.51 . . 0 "[ . 1 . 2]"
73 PHI 1 51 ARG C 1 52 LYS N 1 52 LYS CA 1 52 LYS C -78.10 -49.10 -51.82 -58.83 -47.06 2.04 20 0 "[ . 1 . 2]"
74 PSI 1 52 LYS N 1 52 LYS CA 1 52 LYS C 1 53 THR N -62.40 -16.60 -29.00 -28.58 -34.97 . . 0 "[ . 1 . 2]"
75 PHI 1 52 LYS C 1 53 THR N 1 53 THR CA 1 53 THR C -115.20 -31.90 -69.65 -116.16 -49.41 0.96 19 0 "[ . 1 . 2]"
76 PSI 1 53 THR N 1 53 THR CA 1 53 THR C 1 54 ASN N -63.80 -17.00 -33.81 -62.74 -15.85 1.15 8 0 "[ . 1 . 2]"
77 PHI 1 53 THR C 1 54 ASN N 1 54 ASN CA 1 54 ASN C -119.00 -58.20 -104.37 -121.72 -63.68 2.72 9 0 "[ . 1 . 2]"
78 PSI 1 54 ASN N 1 54 ASN CA 1 54 ASN C 1 55 GLY N -52.00 25.10 -31.71 -55.50 26.80 3.50 9 0 "[ . 1 . 2]"
79 PHI 1 55 GLY C 1 56 GLY N 1 56 GLY CA 1 56 GLY C -153.00 22.80 -88.29 -144.97 -61.61 . . 0 "[ . 1 . 2]"
80 PSI 1 56 GLY N 1 56 GLY CA 1 56 GLY C 1 57 CYS N 108.20 163.90 153.16 163.97 163.71 2.73 6 0 "[ . 1 . 2]"
81 PHI 1 58 PRO C 1 59 ILE N 1 59 ILE CA 1 59 ILE C -75.20 -55.20 -57.74 -65.44 -54.24 0.96 12 0 "[ . 1 . 2]"
82 PSI 1 59 ILE N 1 59 ILE CA 1 59 ILE C 1 60 CYS N -50.30 -30.30 -43.07 -50.22 -36.54 . . 0 "[ . 1 . 2]"
83 PHI 1 60 CYS C 1 61 LYS N 1 61 LYS CA 1 61 LYS C -78.30 -54.20 -70.68 -75.24 -77.74 1.46 15 0 "[ . 1 . 2]"
84 PSI 1 61 LYS N 1 61 LYS CA 1 61 LYS C 1 62 GLN N -51.10 -30.30 -45.41 -52.49 -35.10 1.39 2 0 "[ . 1 . 2]"
85 PHI 1 61 LYS C 1 62 GLN N 1 62 GLN CA 1 62 GLN C -75.20 -55.20 -63.62 -75.18 -55.14 0.06 15 0 "[ . 1 . 2]"
86 PSI 1 62 GLN N 1 62 GLN CA 1 62 GLN C 1 63 LEU N -55.60 -28.50 -35.57 -28.65 -33.17 1.04 4 0 "[ . 1 . 2]"
87 PHI 1 62 GLN C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -73.70 -52.30 -58.78 -59.73 -60.18 0.58 15 0 "[ . 1 . 2]"
88 PSI 1 63 LEU N 1 63 LEU CA 1 63 LEU C 1 64 ILE N -55.60 -30.50 -45.54 -45.13 -46.61 . . 0 "[ . 1 . 2]"
89 PHI 1 63 LEU C 1 64 ILE N 1 64 ILE CA 1 64 ILE C -74.30 -54.30 -61.66 -68.22 -54.13 0.17 1 0 "[ . 1 . 2]"
90 PSI 1 64 ILE N 1 64 ILE CA 1 64 ILE C 1 65 ALA N -53.50 -33.50 -34.69 -40.15 -32.51 0.99 9 0 "[ . 1 . 2]"
91 PHI 1 64 ILE C 1 65 ALA N 1 65 ALA CA 1 65 ALA C -72.80 -52.80 -59.09 -63.54 -54.56 . . 0 "[ . 1 . 2]"
92 PSI 1 65 ALA N 1 65 ALA CA 1 65 ALA C 1 66 LEU N -50.80 -30.80 -50.40 -50.26 -50.70 1.27 15 0 "[ . 1 . 2]"
93 PHI 1 65 ALA C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -78.40 -58.40 -76.23 -79.08 -72.29 0.68 17 0 "[ . 1 . 2]"
94 PSI 1 66 LEU N 1 66 LEU CA 1 66 LEU C 1 67 ALA N -52.70 -27.60 -39.30 -35.53 -38.73 . . 0 "[ . 1 . 2]"
95 PHI 1 66 LEU C 1 67 ALA N 1 67 ALA CA 1 67 ALA C -72.60 -52.60 -57.95 -65.70 -52.32 0.28 3 0 "[ . 1 . 2]"
96 PSI 1 67 ALA N 1 67 ALA CA 1 67 ALA C 1 68 ALA N -53.50 -28.00 -30.09 -36.60 -27.23 0.77 16 0 "[ . 1 . 2]"
97 PHI 1 67 ALA C 1 68 ALA N 1 68 ALA CA 1 68 ALA C -78.20 -49.60 -61.00 -63.89 -66.03 . . 0 "[ . 1 . 2]"
98 PSI 1 68 ALA N 1 68 ALA CA 1 68 ALA C 1 69 TYR N -56.90 -24.10 -32.24 -39.79 -24.04 0.06 11 0 "[ . 1 . 2]"
99 PHI 1 68 ALA C 1 69 TYR N 1 69 TYR CA 1 69 TYR C -74.90 -54.90 -71.66 -73.65 -74.24 0.54 4 0 "[ . 1 . 2]"
100 PSI 1 69 TYR N 1 69 TYR CA 1 69 TYR C 1 70 HIS N -52.90 -32.90 -41.85 -44.72 -46.93 0.15 15 0 "[ . 1 . 2]"
101 PHI 1 70 HIS C 1 71 ALA N 1 71 ALA CA 1 71 ALA C -74.40 -54.40 -56.78 -63.20 -53.67 0.73 10 0 "[ . 1 . 2]"
102 PSI 1 71 ALA N 1 71 ALA CA 1 71 ALA C 1 72 LYS N -60.70 -17.80 -35.39 -27.06 -28.52 . . 0 "[ . 1 . 2]"
103 PHI 1 71 ALA C 1 72 LYS N 1 72 LYS CA 1 72 LYS C -92.40 -55.50 -82.32 -93.96 -94.34 2.40 17 0 "[ . 1 . 2]"
104 PSI 1 72 LYS N 1 72 LYS CA 1 72 LYS C 1 73 HIS N -65.10 2.30 -7.23 -17.47 2.56 0.26 14 0 "[ . 1 . 2]"
105 PHI 1 72 LYS C 1 73 HIS N 1 73 HIS CA 1 73 HIS C -124.40 -81.00 -116.56 -119.88 -121.48 0.70 4 0 "[ . 1 . 2]"
106 PSI 1 73 HIS N 1 73 HIS CA 1 73 HIS C 1 74 CYS N -38.90 38.60 -7.60 -1.13 -4.77 . . 0 "[ . 1 . 2]"
107 PHI 1 75 GLN C 1 76 GLU N 1 76 GLU CA 1 76 GLU C -151.80 -50.30 -82.49 -152.35 -55.80 0.55 4 0 "[ . 1 . 2]"
108 PSI 1 76 GLU N 1 76 GLU CA 1 76 GLU C 1 77 ASN N 79.00 -178.30 157.89 148.10 140.89 0.90 15 0 "[ . 1 . 2]"
109 PHI 1 80 PRO C 1 81 VAL N 1 81 VAL CA 1 81 VAL C -142.20 -15.90 -85.93 -64.06 -69.33 . . 0 "[ . 1 . 2]"
110 PSI 1 81 VAL N 1 81 VAL CA 1 81 VAL C 1 82 PRO N 90.50 178.90 126.55 118.24 135.43 . . 0 "[ . 1 . 2]"
111 PHI 1 82 PRO C 1 83 PHE N 1 83 PHE CA 1 83 PHE C -76.20 -55.50 -72.89 -77.07 -63.89 0.87 19 0 "[ . 1 . 2]"
112 PSI 1 83 PHE N 1 83 PHE CA 1 83 PHE C 1 84 CYS N -55.90 -20.40 -28.19 -27.98 -28.31 . . 0 "[ . 1 . 2]"
113 PHI 1 84 CYS C 1 85 LEU N 1 85 LEU CA 1 85 LEU C -71.70 -51.70 -66.66 -62.44 -64.43 . . 0 "[ . 1 . 2]"
114 PSI 1 85 LEU N 1 85 LEU CA 1 85 LEU C 1 86 ASN N -51.40 -27.50 -30.98 -28.30 -29.42 1.07 2 0 "[ . 1 . 2]"
115 PHI 1 85 LEU C 1 86 ASN N 1 86 ASN CA 1 86 ASN C -74.20 -54.20 -63.24 -58.17 -59.72 . . 0 "[ . 1 . 2]"
116 PSI 1 86 ASN N 1 86 ASN CA 1 86 ASN C 1 87 ILE N -52.40 -32.40 -43.59 -52.88 -31.16 1.24 10 0 "[ . 1 . 2]"
117 PHI 1 86 ASN C 1 87 ILE N 1 87 ILE CA 1 87 ILE C -84.00 -53.40 -59.05 -58.99 -60.24 . . 0 "[ . 1 . 2]"
118 PSI 1 87 ILE N 1 87 ILE CA 1 87 ILE C 1 88 LYS N -61.00 -27.60 -46.48 -42.13 -43.53 . . 0 "[ . 1 . 2]"
119 PHI 1 87 ILE C 1 88 LYS N 1 88 LYS CA 1 88 LYS C -77.30 -49.40 -61.60 -68.47 -51.21 . . 0 "[ . 1 . 2]"
120 PSI 1 88 LYS N 1 88 LYS CA 1 88 LYS C 1 89 GLN N -65.10 -12.00 -34.46 -27.16 -32.49 . . 0 "[ . 1 . 2]"
121 PHI 1 88 LYS C 1 89 GLN N 1 89 GLN CA 1 89 GLN C -87.70 -50.00 -70.55 -88.08 -58.11 0.38 3 0 "[ . 1 . 2]"
122 PSI 1 89 GLN N 1 89 GLN CA 1 89 GLN C 1 90 LYS N -58.70 8.60 -23.93 -41.95 0.38 . . 0 "[ . 1 . 2]"
123 PHI 1 113 THR C 1 114 PHE N 1 114 PHE CA 1 114 PHE C -73.40 -53.40 -54.25 -54.55 -55.17 0.61 6 0 "[ . 1 . 2]"
124 PSI 1 114 PHE N 1 114 PHE CA 1 114 PHE C 1 115 GLU N -61.00 -25.70 -24.52 -24.69 -24.80 2.25 10 0 "[ . 1 . 2]"
125 PHI 1 114 PHE C 1 115 GLU N 1 115 GLU CA 1 115 GLU C -78.70 -48.50 -52.27 -49.00 -49.05 0.52 10 0 "[ . 1 . 2]"
126 PSI 1 115 GLU N 1 115 GLU CA 1 115 GLU C 1 116 HIS N -57.80 -27.30 -26.43 -28.73 -24.64 2.66 17 0 "[ . 1 . 2]"
127 PHI 1 115 GLU C 1 116 HIS N 1 116 HIS CA 1 116 HIS C -93.00 -40.20 -56.82 -59.28 -59.93 . . 0 "[ . 1 . 2]"
128 PSI 1 116 HIS N 1 116 HIS CA 1 116 HIS C 1 117 LEU N -69.90 -7.80 -25.58 -32.49 -15.07 . . 0 "[ . 1 . 2]"
129 PHI 1 116 HIS C 1 117 LEU N 1 117 LEU CA 1 117 LEU C -90.30 -52.50 -64.48 -66.29 -67.17 . . 0 "[ . 1 . 2]"
130 PSI 1 117 LEU N 1 117 LEU CA 1 117 LEU C 1 118 TRP N -48.60 -15.80 -26.60 -38.35 -17.66 . . 0 "[ . 1 . 2]"
131 PHI 1 117 LEU C 1 118 TRP N 1 118 TRP CA 1 118 TRP C -98.10 -46.40 -66.72 -68.82 -70.53 . . 0 "[ . 1 . 2]"
132 PSI 1 118 TRP N 1 118 TRP CA 1 118 TRP C 1 119 SER N -62.80 12.40 -21.26 -40.47 -6.39 . . 0 "[ . 1 . 2]"
133 PHI 1 118 TRP C 1 119 SER N 1 119 SER CA 1 119 SER C -108.30 -34.10 -68.78 -80.92 -59.26 . . 0 "[ . 1 . 2]"
134 PSI 1 119 SER N 1 119 SER CA 1 119 SER C 1 120 SER N -74.40 6.50 -7.75 -14.85 -16.98 1.39 13 0 "[ . 1 . 2]"
135 PHI 1 119 SER C 1 120 SER N 1 120 SER CA 1 120 SER C -142.30 -46.40 -107.95 -138.54 -82.82 . . 0 "[ . 1 . 2]"
136 PSI 1 120 SER N 1 120 SER CA 1 120 SER C 1 121 LEU N -46.70 25.50 2.01 -22.42 26.87 1.37 14 0 "[ . 1 . 2]"
137 PHI 1 120 SER C 1 121 LEU N 1 121 LEU CA 1 121 LEU C 158.30 33.30 -86.41 -127.87 -64.96 . . 0 "[ . 1 . 2]"
138 PSI 1 121 LEU N 1 121 LEU CA 1 121 LEU C 1 122 GLU N 98.50 180.00 151.69 97.85 -179.49 0.65 9 0 "[ . 1 . 2]"
139 PHI 1 121 LEU C 1 122 GLU N 1 122 GLU CA 1 122 GLU C -119.30 -39.10 -65.74 -48.76 -52.94 0.27 16 0 "[ . 1 . 2]"
140 PSI 1 122 GLU N 1 122 GLU CA 1 122 GLU C 1 123 PRO N 118.10 168.70 138.75 116.41 158.85 1.69 14 0 "[ . 1 . 2]"
141 PHI 1 123 PRO C 1 124 ASP N 1 124 ASP CA 1 124 ASP C -110.30 -68.90 -81.53 -75.53 -80.90 1.44 9 0 "[ . 1 . 2]"
142 PSI 1 124 ASP N 1 124 ASP CA 1 124 ASP C 1 125 SER N -32.80 23.40 -13.07 -35.56 25.60 2.76 11 0 "[ . 1 . 2]"
143 PHI 1 125 SER C 1 126 THR N 1 126 THR CA 1 126 THR C -82.20 -51.90 -66.83 -82.41 -51.02 0.88 4 0 "[ . 1 . 2]"
144 PSI 1 126 THR N 1 126 THR CA 1 126 THR C 1 127 TYR N -82.10 10.20 -14.12 -37.57 10.22 0.02 10 0 "[ . 1 . 2]"
145 PHI 1 126 THR C 1 127 TYR N 1 127 TYR CA 1 127 TYR C -132.80 -52.70 -119.91 -126.49 -130.06 0.67 8 0 "[ . 1 . 2]"
146 PSI 1 127 TYR N 1 127 TYR CA 1 127 TYR C 1 128 PHE N -62.50 14.00 -27.47 -64.70 -4.45 2.20 6 0 "[ . 1 . 2]"
147 PHI 1 127 TYR C 1 128 PHE N 1 128 PHE CA 1 128 PHE C -173.30 -48.10 -122.80 -124.28 -128.69 . . 0 "[ . 1 . 2]"
148 PSI 1 128 PHE N 1 128 PHE CA 1 128 PHE C 1 129 ASP N 97.00 -154.60 174.83 154.92 -163.72 . . 0 "[ . 1 . 2]"
149 PHI 1 128 PHE C 1 129 ASP N 1 129 ASP CA 1 129 ASP C -99.60 -47.70 -89.54 -101.33 -70.51 1.73 4 0 "[ . 1 . 2]"
150 PSI 1 129 ASP N 1 129 ASP CA 1 129 ASP C 1 130 LEU N 82.90 172.00 132.61 141.16 136.86 1.37 19 0 "[ . 1 . 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 26
_TA_constraint_stats_list.Viol_count 96
_TA_constraint_stats_list.Viol_total 38243.25
_TA_constraint_stats_list.Viol_max 88.82
_TA_constraint_stats_list.Viol_rms 10.85
_TA_constraint_stats_list.Viol_average_all_restraints 3.68
_TA_constraint_stats_list.Viol_average_violations_only 19.92
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
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 90 LYS C 1 91 GLY N 1 91 GLY CA 1 91 GLY C 45.00 130.00 83.43 60.14 141.16 11.16 18 1 "[ . 1 . + 2]"
2 PSI 1 91 GLY N 1 91 GLY CA 1 91 GLY C 1 92 GLY N -45.00 55.00 -27.08 -34.62 -38.44 64.70 11 6 "[ * . *1+ . *-*2]"
3 PHI 1 91 GLY C 1 92 GLY N 1 92 GLY CA 1 92 GLY C 45.00 130.00 87.87 87.37 75.34 37.49 11 2 "[ . 1+ . - 2]"
4 PSI 1 92 GLY N 1 92 GLY CA 1 92 GLY C 1 93 SER N -45.00 55.00 20.74 10.16 2.78 15.25 17 2 "[ . 1 - . + 2]"
5 PHI 1 93 SER C 1 94 GLY N 1 94 GLY CA 1 94 GLY C 45.00 130.00 99.81 95.89 86.74 30.28 4 4 "[ +. 1 * *.- 2]"
6 PSI 1 94 GLY N 1 94 GLY CA 1 94 GLY C 1 95 GLY N -45.00 55.00 -11.21 -37.23 -47.56 57.74 10 4 "[ -*. + . *]"
7 PHI 1 94 GLY C 1 95 GLY N 1 95 GLY CA 1 95 GLY C 45.00 130.00 87.99 64.14 61.20 71.79 10 2 "[ -. + . 2]"
8 PSI 1 95 GLY N 1 95 GLY CA 1 95 GLY C 1 96 GLY N -45.00 55.00 5.16 -48.21 62.96 7.96 12 2 "[ . 1 + - 2]"
9 PHI 1 95 GLY C 1 96 GLY N 1 96 GLY CA 1 96 GLY C 45.00 130.00 89.34 169.98 169.09 51.50 11 4 "[-* * 1+ . 2]"
10 PSI 1 96 GLY N 1 96 GLY CA 1 96 GLY C 1 97 THR N -45.00 55.00 16.16 4.24 1.07 9.29 8 1 "[ . + 1 . 2]"
11 PHI 1 97 THR C 1 98 GLY N 1 98 GLY CA 1 98 GLY C 45.00 130.00 117.16 123.29 114.74 22.34 14 8 "[ *- .***** +. 2]"
12 PSI 1 98 GLY N 1 98 GLY CA 1 98 GLY C 1 99 GLY N -45.00 55.00 -16.05 -77.14 45.04 32.14 8 1 "[ . + 1 . 2]"
13 PHI 1 98 GLY C 1 99 GLY N 1 99 GLY CA 1 99 GLY C 45.00 130.00 94.89 142.03 112.58 39.31 19 5 "[ * .* - * . +2]"
14 PSI 1 99 GLY N 1 99 GLY CA 1 99 GLY C 1 100 GLY N -45.00 55.00 -8.37 -70.06 64.73 25.06 15 2 "[ . 1 -+ 2]"
15 PHI 1 99 GLY C 1 100 GLY N 1 100 GLY CA 1 100 GLY C 45.00 130.00 95.28 68.39 64.13 88.82 10 3 "[ . + . -*2]"
16 PSI 1 100 GLY N 1 100 GLY CA 1 100 GLY C 1 101 SER N -45.00 55.00 30.68 -9.97 100.70 45.70 4 3 "[ +. 1 . *-2]"
17 PHI 1 101 SER C 1 102 GLY N 1 102 GLY CA 1 102 GLY C 45.00 130.00 102.33 53.33 168.41 38.41 6 6 "[ * .+- 1** *. 2]"
18 PSI 1 102 GLY N 1 102 GLY CA 1 102 GLY C 1 103 THR N -45.00 55.00 4.96 21.50 7.94 39.81 3 2 "[ + . 1 - . 2]"
19 PHI 1 105 GLU C 1 106 GLY N 1 106 GLY CA 1 106 GLY C 45.00 130.00 85.41 42.07 151.16 21.16 9 2 "[- . +1 . 2]"
20 PSI 1 106 GLY N 1 106 GLY CA 1 106 GLY C 1 107 ARG N -45.00 55.00 18.60 -31.66 81.97 26.97 9 1 "[ . +1 . 2]"
21 PHI 1 107 ARG C 1 108 GLY N 1 108 GLY CA 1 108 GLY C 45.00 130.00 104.69 67.98 58.82 45.18 20 5 "[ *. * . *-+]"
22 PSI 1 108 GLY N 1 108 GLY CA 1 108 GLY C 1 109 ASP N -45.00 55.00 15.16 -93.95 64.70 48.95 4 2 "[ +. - 1 . 2]"
23 PHI 1 109 ASP C 1 110 GLY N 1 110 GLY CA 1 110 GLY C 45.00 130.00 96.85 29.27 146.90 16.90 16 3 "[ . * .+ - 2]"
24 PSI 1 110 GLY N 1 110 GLY CA 1 110 GLY C 1 111 GLY N -45.00 55.00 -23.87 -84.77 15.34 39.77 10 2 "[ .- + . 2]"
25 PHI 1 110 GLY C 1 111 GLY N 1 111 GLY CA 1 111 GLY C 45.00 130.00 87.77 88.24 85.66 27.80 10 1 "[ . + . 2]"
26 PSI 1 111 GLY N 1 111 GLY CA 1 111 GLY C 1 112 THR N -45.00 55.00 12.49 -6.42 -19.44 4.07 10 0 "[ . 1 . 2]"
stop_
save_
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