NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517315 |
2lb7   |
17547 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lb7
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 126
_TA_constraint_stats_list.Viol_count 80
_TA_constraint_stats_list.Viol_total 2080.43
_TA_constraint_stats_list.Viol_max 2.43
_TA_constraint_stats_list.Viol_rms 0.26
_TA_constraint_stats_list.Viol_average_all_restraints 0.04
_TA_constraint_stats_list.Viol_average_violations_only 1.30
_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 PHI 1 1 ALA C 1 2 GLN N 1 2 GLN CA 1 2 GLN C 55.00 -45.00 -137.14 -137.06 -137.10 . . 0 "[ . 1 . 2]"
2 PHI 1 1 ALA C 1 2 GLN N 1 2 GLN CA 1 2 GLN C 175.00 75.00 -137.14 -137.06 -137.10 . . 0 "[ . 1 . 2]"
3 CHI1 1 2 GLN N 1 2 GLN CA 1 2 GLN CB 1 2 GLN CG 25.00 -25.00 46.92 45.90 49.45 . . 0 "[ . 1 . 2]"
4 CHI1 1 2 GLN N 1 2 GLN CA 1 2 GLN CB 1 2 GLN CG 155.00 95.00 46.92 45.90 49.45 . . 0 "[ . 1 . 2]"
5 CHI2 1 2 GLN CA 1 2 GLN CB 1 2 GLN CG 1 2 GLN CD 15.00 -15.00 -109.40 -115.64 -103.33 . . 0 "[ . 1 . 2]"
6 PSI 1 2 GLN N 1 2 GLN CA 1 2 GLN C 1 3 ARG N 115.00 145.00 147.35 147.39 147.38 2.43 8 0 "[ . 1 . 2]"
7 PHI 1 2 GLN C 1 3 ARG N 1 3 ARG CA 1 3 ARG C 45.00 -45.00 -97.29 -97.40 -97.40 . . 0 "[ . 1 . 2]"
8 PHI 1 2 GLN C 1 3 ARG N 1 3 ARG CA 1 3 ARG C 175.00 75.00 -97.29 -97.40 -97.40 . . 0 "[ . 1 . 2]"
9 CHI1 1 3 ARG N 1 3 ARG CA 1 3 ARG CB 1 3 ARG CG 25.00 -25.00 -59.09 -57.68 -57.76 . . 0 "[ . 1 . 2]"
10 CHI1 1 3 ARG N 1 3 ARG CA 1 3 ARG CB 1 3 ARG CG 155.00 95.00 -59.09 -57.68 -57.76 . . 0 "[ . 1 . 2]"
11 CHI2 1 3 ARG CA 1 3 ARG CB 1 3 ARG CG 1 3 ARG CD 35.00 -35.00 -164.45 -138.99 -142.24 . . 0 "[ . 1 . 2]"
12 PSI 1 3 ARG N 1 3 ARG CA 1 3 ARG C 1 4 CYS N 115.00 145.00 143.94 143.63 144.79 . . 0 "[ . 1 . 2]"
13 PSI 1 4 CYS N 1 4 CYS CA 1 4 CYS C 1 5 GLY N 135.00 -165.00 -174.11 -173.85 -173.93 . . 0 "[ . 1 . 2]"
14 PHI 1 4 CYS C 1 5 GLY N 1 5 GLY CA 1 5 GLY C 45.00 -45.00 63.70 62.19 65.73 . . 0 "[ . 1 . 2]"
15 PSI 1 5 GLY N 1 5 GLY CA 1 5 GLY C 1 6 ASP N 115.00 -115.00 -149.32 -150.62 -148.16 . . 0 "[ . 1 . 2]"
16 PHI 1 5 GLY C 1 6 ASP N 1 6 ASP CA 1 6 ASP C -175.00 -45.00 -58.72 -58.82 -58.61 . . 0 "[ . 1 . 2]"
17 CHI1 1 6 ASP N 1 6 ASP CA 1 6 ASP CB 1 6 ASP CG 135.00 -85.00 -157.41 169.02 -131.25 . . 0 "[ . 1 . 2]"
18 PSI 1 6 ASP N 1 6 ASP CA 1 6 ASP C 1 7 GLN N -85.00 15.00 -21.13 -21.10 -21.12 . . 0 "[ . 1 . 2]"
19 PHI 1 6 ASP C 1 7 GLN N 1 7 GLN CA 1 7 GLN C 45.00 -45.00 -80.90 -80.69 -80.76 . . 0 "[ . 1 . 2]"
20 PHI 1 6 ASP C 1 7 GLN N 1 7 GLN CA 1 7 GLN C 175.00 75.00 -80.90 -80.69 -80.76 . . 0 "[ . 1 . 2]"
21 CHI1 1 7 GLN N 1 7 GLN CA 1 7 GLN CB 1 7 GLN CG 25.00 -25.00 -71.71 -66.68 -67.91 . . 0 "[ . 1 . 2]"
22 CHI1 1 7 GLN N 1 7 GLN CA 1 7 GLN CB 1 7 GLN CG 155.00 95.00 -71.71 -66.68 -67.91 . . 0 "[ . 1 . 2]"
23 CHI2 1 7 GLN CA 1 7 GLN CB 1 7 GLN CG 1 7 GLN CD 15.00 -15.00 -65.06 -139.94 59.82 . . 0 "[ . 1 . 2]"
24 PSI 1 7 GLN N 1 7 GLN CA 1 7 GLN C 1 8 ALA N -85.00 85.00 -0.67 -1.69 0.17 . . 0 "[ . 1 . 2]"
25 PHI 1 7 GLN C 1 8 ALA N 1 8 ALA CA 1 8 ALA C 45.00 -75.00 -139.68 -140.01 -140.03 . . 0 "[ . 1 . 2]"
26 PHI 1 7 GLN C 1 8 ALA N 1 8 ALA CA 1 8 ALA C 175.00 75.00 -139.68 -140.01 -140.03 . . 0 "[ . 1 . 2]"
27 PSI 1 8 ALA N 1 8 ALA CA 1 8 ALA C 1 9 ARG N -5.00 85.00 34.57 35.09 35.07 . . 0 "[ . 1 . 2]"
28 PHI 1 8 ALA C 1 9 ARG N 1 9 ARG CA 1 9 ARG C 45.00 75.00 58.68 57.81 61.48 . . 0 "[ . 1 . 2]"
29 CHI1 1 9 ARG N 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 155.00 -25.00 -161.21 -163.03 -159.92 . . 0 "[ . 1 . 2]"
30 CHI2 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 1 9 ARG CD 35.00 -35.00 139.67 90.69 -127.26 . . 0 "[ . 1 . 2]"
31 PSI 1 9 ARG N 1 9 ARG CA 1 9 ARG C 1 10 GLY N 15.00 105.00 30.15 28.90 30.78 . . 0 "[ . 1 . 2]"
32 PHI 1 9 ARG C 1 10 GLY N 1 10 GLY CA 1 10 GLY C 45.00 -45.00 80.09 80.06 80.04 . . 0 "[ . 1 . 2]"
33 PSI 1 10 GLY N 1 10 GLY CA 1 10 GLY C 1 11 ALA N -105.00 105.00 24.90 26.26 26.06 . . 0 "[ . 1 . 2]"
34 PHI 1 10 GLY C 1 11 ALA N 1 11 ALA CA 1 11 ALA C 45.00 -45.00 -78.19 -79.47 -77.44 . . 0 "[ . 1 . 2]"
35 PHI 1 10 GLY C 1 11 ALA N 1 11 ALA CA 1 11 ALA C 175.00 75.00 -78.19 -79.47 -77.44 . . 0 "[ . 1 . 2]"
36 PSI 1 11 ALA N 1 11 ALA CA 1 11 ALA C 1 12 LYS N 95.00 165.00 137.45 128.84 140.54 . . 0 "[ . 1 . 2]"
37 PHI 1 11 ALA C 1 12 LYS N 1 12 LYS CA 1 12 LYS C -165.00 -45.00 -97.78 -99.00 -99.57 . . 0 "[ . 1 . 2]"
38 CHI1 1 12 LYS N 1 12 LYS CA 1 12 LYS CB 1 12 LYS CG 35.00 -25.00 -68.09 -71.95 -72.61 . . 0 "[ . 1 . 2]"
39 CHI1 1 12 LYS N 1 12 LYS CA 1 12 LYS CB 1 12 LYS CG -155.00 95.00 -68.09 -71.95 -72.61 . . 0 "[ . 1 . 2]"
40 CHI2 1 12 LYS CA 1 12 LYS CB 1 12 LYS CG 1 12 LYS CD 35.00 -35.00 174.85 -177.69 173.76 . . 0 "[ . 1 . 2]"
41 PSI 1 12 LYS N 1 12 LYS CA 1 12 LYS C 1 13 CYS N 135.00 -165.00 159.53 157.53 163.34 . . 0 "[ . 1 . 2]"
42 PHI 1 12 LYS C 1 13 CYS N 1 13 CYS CA 1 13 CYS C -165.00 -45.00 -105.75 -105.73 -105.76 . . 0 "[ . 1 . 2]"
43 PSI 1 13 CYS N 1 13 CYS CA 1 13 CYS C 1 14 PRO N 145.00 165.00 158.61 158.50 158.79 . . 0 "[ . 1 . 2]"
44 PSI 1 14 PRO N 1 14 PRO CA 1 14 PRO C 1 15 ASN N 135.00 -165.00 -175.43 -175.82 -175.20 . . 0 "[ . 1 . 2]"
45 PHI 1 14 PRO C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -85.00 -45.00 -78.99 -79.73 -78.07 . . 0 "[ . 1 . 2]"
46 CHI1 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG 35.00 -25.00 -57.75 -63.03 -63.38 . . 0 "[ . 1 . 2]"
47 CHI1 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG -75.00 45.00 -57.75 -63.03 -63.38 . . 0 "[ . 1 . 2]"
48 CHI2 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG 1 15 ASN OD1 -115.00 145.00 73.53 73.63 -21.48 . . 0 "[ . 1 . 2]"
49 PSI 1 15 ASN N 1 15 ASN CA 1 15 ASN C 1 16 CYS N 165.00 -165.00 171.41 171.59 171.53 . . 0 "[ . 1 . 2]"
50 PHI 1 15 ASN C 1 16 CYS N 1 16 CYS CA 1 16 CYS C 45.00 -45.00 65.98 65.64 66.22 . . 0 "[ . 1 . 2]"
51 PHI 1 15 ASN C 1 16 CYS N 1 16 CYS CA 1 16 CYS C 175.00 75.00 65.98 65.64 66.22 . . 0 "[ . 1 . 2]"
52 PSI 1 16 CYS N 1 16 CYS CA 1 16 CYS C 1 17 LEU N 0.00 95.00 12.33 11.92 12.80 . . 0 "[ . 1 . 2]"
53 PHI 1 16 CYS C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -155.00 -45.00 -133.67 -134.50 -133.14 . . 0 "[ . 1 . 2]"
54 PSI 1 17 LEU N 1 17 LEU CA 1 17 LEU C 1 18 CYS N 105.00 -165.00 159.88 159.33 160.36 . . 0 "[ . 1 . 2]"
55 PHI 1 17 LEU C 1 18 CYS N 1 18 CYS CA 1 18 CYS C 45.00 -45.00 -121.47 -120.91 -121.06 . . 0 "[ . 1 . 2]"
56 PHI 1 17 LEU C 1 18 CYS N 1 18 CYS CA 1 18 CYS C 175.00 75.00 -121.47 -120.91 -121.06 . . 0 "[ . 1 . 2]"
57 CHI1 1 18 CYS N 1 18 CYS CA 1 18 CYS CB 1 18 CYS SG 45.00 -25.00 -57.33 -57.65 -57.73 . . 0 "[ . 1 . 2]"
58 CHI1 1 18 CYS N 1 18 CYS CA 1 18 CYS CB 1 18 CYS SG 155.00 85.00 -57.33 -57.65 -57.73 . . 0 "[ . 1 . 2]"
59 PSI 1 18 CYS N 1 18 CYS CA 1 18 CYS C 1 19 CYS N -85.00 -165.00 135.56 135.34 135.76 . . 0 "[ . 1 . 2]"
60 PHI 1 18 CYS C 1 19 CYS N 1 19 CYS CA 1 19 CYS C 45.00 -45.00 -101.92 -102.22 -102.31 . . 0 "[ . 1 . 2]"
61 PHI 1 18 CYS C 1 19 CYS N 1 19 CYS CA 1 19 CYS C -165.00 55.00 -101.92 -102.22 -102.31 . . 0 "[ . 1 . 2]"
62 PSI 1 19 CYS N 1 19 CYS CA 1 19 CYS C 1 20 GLY N 35.00 -165.00 108.97 107.87 110.26 . . 0 "[ . 1 . 2]"
63 PHI 1 19 CYS C 1 20 GLY N 1 20 GLY CA 1 20 GLY C 45.00 -45.00 -66.11 -66.10 -66.25 . . 0 "[ . 1 . 2]"
64 PSI 1 20 GLY N 1 20 GLY CA 1 20 GLY C 1 21 LYS N 125.00 -125.00 138.18 137.89 138.41 . . 0 "[ . 1 . 2]"
65 PHI 1 20 GLY C 1 21 LYS N 1 21 LYS CA 1 21 LYS C -145.00 -45.00 -45.30 -45.71 -45.00 . . 0 "[ . 1 . 2]"
66 CHI1 1 21 LYS N 1 21 LYS CA 1 21 LYS CB 1 21 LYS CG 155.00 -115.00 -177.25 171.06 -168.76 . . 0 "[ . 1 . 2]"
67 CHI2 1 21 LYS CA 1 21 LYS CB 1 21 LYS CG 1 21 LYS CD 35.00 -35.00 -161.61 62.92 -96.61 . . 0 "[ . 1 . 2]"
68 PSI 1 21 LYS N 1 21 LYS CA 1 21 LYS C 1 22 TYR N -85.00 -165.00 -30.80 -30.27 -30.49 . . 0 "[ . 1 . 2]"
69 PSI 1 22 TYR N 1 22 TYR CA 1 22 TYR C 1 23 GLY N -85.00 -165.00 37.98 37.69 38.32 . . 0 "[ . 1 . 2]"
70 CHI1 1 24 PHE N 1 24 PHE CA 1 24 PHE CB 1 24 PHE CG 35.00 -25.00 -163.93 -167.23 -169.21 . . 0 "[ . 1 . 2]"
71 CHI1 1 24 PHE N 1 24 PHE CA 1 24 PHE CB 1 24 PHE CG 155.00 95.00 -163.93 -167.23 -169.21 . . 0 "[ . 1 . 2]"
72 CHI2 1 24 PHE CA 1 24 PHE CB 1 24 PHE CG 1 24 PHE CD1 25.00 -25.00 34.00 -85.80 87.41 . . 0 "[ . 1 . 2]"
73 CHI2 1 24 PHE CA 1 24 PHE CB 1 24 PHE CG 1 24 PHE CD1 -155.00 155.00 34.00 -85.80 87.41 . . 0 "[ . 1 . 2]"
74 PSI 1 24 PHE N 1 24 PHE CA 1 24 PHE C 1 25 CYS N 35.00 -165.00 105.33 105.33 105.28 . . 0 "[ . 1 . 2]"
75 PHI 1 24 PHE C 1 25 CYS N 1 25 CYS CA 1 25 CYS C 175.00 -45.00 -87.79 -88.03 -87.49 . . 0 "[ . 1 . 2]"
76 PSI 1 25 CYS N 1 25 CYS CA 1 25 CYS C 1 26 GLY N 125.00 -165.00 123.55 123.42 123.64 1.58 20 0 "[ . 1 . 2]"
77 PHI 1 25 CYS C 1 26 GLY N 1 26 GLY CA 1 26 GLY C 45.00 -45.00 -148.21 -148.20 -148.21 . . 0 "[ . 1 . 2]"
78 PSI 1 26 GLY N 1 26 GLY CA 1 26 GLY C 1 27 SER N 135.00 -135.00 -158.54 -158.40 -158.45 . . 0 "[ . 1 . 2]"
79 PHI 1 26 GLY C 1 27 SER N 1 27 SER CA 1 27 SER C 45.00 -45.00 -133.77 -133.98 -133.40 . . 0 "[ . 1 . 2]"
80 PHI 1 26 GLY C 1 27 SER N 1 27 SER CA 1 27 SER C 175.00 65.00 -133.77 -133.98 -133.40 . . 0 "[ . 1 . 2]"
81 CHI1 1 27 SER N 1 27 SER CA 1 27 SER CB 1 27 SER OG -175.00 115.00 -166.21 -166.28 -166.33 . . 0 "[ . 1 . 2]"
82 PSI 1 27 SER N 1 27 SER CA 1 27 SER C 1 28 GLY N 135.00 -165.00 -174.60 -174.58 -174.60 . . 0 "[ . 1 . 2]"
83 PHI 1 27 SER C 1 28 GLY N 1 28 GLY CA 1 28 GLY C 45.00 -45.00 73.05 72.49 73.55 . . 0 "[ . 1 . 2]"
84 PSI 1 28 GLY N 1 28 GLY CA 1 28 GLY C 1 29 ASP N 25.00 -25.00 159.03 158.66 159.39 . . 0 "[ . 1 . 2]"
85 PHI 1 28 GLY C 1 29 ASP N 1 29 ASP CA 1 29 ASP C 45.00 -45.00 -63.34 -63.41 -63.46 . . 0 "[ . 1 . 2]"
86 PHI 1 28 GLY C 1 29 ASP N 1 29 ASP CA 1 29 ASP C 175.00 75.00 -63.34 -63.41 -63.46 . . 0 "[ . 1 . 2]"
87 CHI1 1 29 ASP N 1 29 ASP CA 1 29 ASP CB 1 29 ASP CG 135.00 115.00 -83.06 -85.28 -92.46 . . 0 "[ . 1 . 2]"
88 PSI 1 29 ASP N 1 29 ASP CA 1 29 ASP C 1 30 ALA N -85.00 -155.00 -17.15 -17.46 -17.47 . . 0 "[ . 1 . 2]"
89 PHI 1 29 ASP C 1 30 ALA N 1 30 ALA CA 1 30 ALA C 45.00 -45.00 -60.66 -60.75 -60.76 . . 0 "[ . 1 . 2]"
90 PHI 1 29 ASP C 1 30 ALA N 1 30 ALA CA 1 30 ALA C 175.00 75.00 -60.66 -60.75 -60.76 . . 0 "[ . 1 . 2]"
91 PSI 1 30 ALA N 1 30 ALA CA 1 30 ALA C 1 31 TYR N -85.00 95.00 -32.41 -32.77 -31.98 . . 0 "[ . 1 . 2]"
92 PHI 1 30 ALA C 1 31 TYR N 1 31 TYR CA 1 31 TYR C 175.00 -55.00 -118.81 -118.82 -118.86 . . 0 "[ . 1 . 2]"
93 PSI 1 31 TYR N 1 31 TYR CA 1 31 TYR C 1 32 CYS N -75.00 -15.00 -17.78 -18.15 -17.44 . . 0 "[ . 1 . 2]"
94 PHI 1 31 TYR C 1 32 CYS N 1 32 CYS CA 1 32 CYS C 175.00 -45.00 -89.79 -89.72 -89.72 . . 0 "[ . 1 . 2]"
95 CHI1 1 32 CYS N 1 32 CYS CA 1 32 CYS CB 1 32 CYS SG 155.00 -25.00 -80.45 -80.53 -80.36 . . 0 "[ . 1 . 2]"
96 PSI 1 32 CYS N 1 32 CYS CA 1 32 CYS C 1 33 GLY N -85.00 -5.00 -24.85 -25.12 -24.39 . . 0 "[ . 1 . 2]"
97 PHI 1 32 CYS C 1 33 GLY N 1 33 GLY CA 1 33 GLY C 45.00 -45.00 -58.86 -58.74 -58.77 . . 0 "[ . 1 . 2]"
98 PSI 1 33 GLY N 1 33 GLY CA 1 33 GLY C 1 34 ALA N 115.00 -115.00 163.70 163.73 163.67 . . 0 "[ . 1 . 2]"
99 PHI 1 33 GLY C 1 34 ALA N 1 34 ALA CA 1 34 ALA C 45.00 -45.00 -79.58 -79.71 -79.47 . . 0 "[ . 1 . 2]"
100 PHI 1 33 GLY C 1 34 ALA N 1 34 ALA CA 1 34 ALA C 175.00 75.00 -79.58 -79.71 -79.47 . . 0 "[ . 1 . 2]"
101 PSI 1 34 ALA N 1 34 ALA CA 1 34 ALA C 1 35 GLY N 35.00 -165.00 111.60 110.20 114.16 . . 0 "[ . 1 . 2]"
102 PSI 1 35 GLY N 1 35 GLY CA 1 35 GLY C 1 36 SER N -40.00 -20.00 -24.10 -25.54 -23.00 . . 0 "[ . 1 . 2]"
103 PSI 1 36 SER N 1 36 SER CA 1 36 SER C 1 37 CYS N -85.00 75.00 11.92 11.91 11.88 . . 0 "[ . 1 . 2]"
104 PHI 1 36 SER C 1 37 CYS N 1 37 CYS CA 1 37 CYS C -155.00 -45.00 -89.88 -89.96 -89.79 . . 0 "[ . 1 . 2]"
105 CHI1 1 37 CYS N 1 37 CYS CA 1 37 CYS CB 1 37 CYS SG 155.00 -115.00 -164.30 -164.26 -164.27 . . 0 "[ . 1 . 2]"
106 PSI 1 37 CYS N 1 37 CYS CA 1 37 CYS C 1 38 GLN N 35.00 -165.00 135.18 134.04 135.95 . . 0 "[ . 1 . 2]"
107 PHI 1 37 CYS C 1 38 GLN N 1 38 GLN CA 1 38 GLN C 45.00 -45.00 -127.74 -130.86 -124.10 . . 0 "[ . 1 . 2]"
108 PHI 1 37 CYS C 1 38 GLN N 1 38 GLN CA 1 38 GLN C 175.00 65.00 -127.74 -130.86 -124.10 . . 0 "[ . 1 . 2]"
109 PSI 1 38 GLN N 1 38 GLN CA 1 38 GLN C 1 39 SER N -85.00 75.00 -51.31 -52.96 -49.08 . . 0 "[ . 1 . 2]"
110 PHI 1 38 GLN C 1 39 SER N 1 39 SER CA 1 39 SER C 175.00 75.00 -126.36 -124.29 -124.58 . . 0 "[ . 1 . 2]"
111 PSI 1 39 SER N 1 39 SER CA 1 39 SER C 1 40 GLN N 95.00 -165.00 157.00 157.60 157.48 . . 0 "[ . 1 . 2]"
112 PHI 1 39 SER C 1 40 GLN N 1 40 GLN CA 1 40 GLN C 45.00 75.00 54.93 51.82 58.19 . . 0 "[ . 1 . 2]"
113 CHI1 1 40 GLN N 1 40 GLN CA 1 40 GLN CB 1 40 GLN CG 165.00 -55.00 -70.86 -80.14 -58.18 . . 0 "[ . 1 . 2]"
114 CHI2 1 40 GLN CA 1 40 GLN CB 1 40 GLN CG 1 40 GLN CD 15.00 -25.00 60.74 66.24 -48.88 . . 0 "[ . 1 . 2]"
115 PSI 1 40 GLN N 1 40 GLN CA 1 40 GLN C 1 41 CYS N 25.00 85.00 46.23 47.46 47.40 . . 0 "[ . 1 . 2]"
116 PHI 1 40 GLN C 1 41 CYS N 1 41 CYS CA 1 41 CYS C 45.00 -45.00 -80.60 -81.27 -81.29 . . 0 "[ . 1 . 2]"
117 PHI 1 40 GLN C 1 41 CYS N 1 41 CYS CA 1 41 CYS C -175.00 55.00 -80.60 -81.27 -81.29 . . 0 "[ . 1 . 2]"
118 PSI 1 41 CYS N 1 41 CYS CA 1 41 CYS C 1 42 ARG N -85.00 -165.00 65.52 65.20 65.14 . . 0 "[ . 1 . 2]"
119 PHI 1 41 CYS C 1 42 ARG N 1 42 ARG CA 1 42 ARG C -165.00 -75.00 -165.61 -165.50 -165.55 0.76 18 0 "[ . 1 . 2]"
120 PSI 1 42 ARG N 1 42 ARG CA 1 42 ARG C 1 43 GLY N -5.00 25.00 25.79 25.66 25.90 0.90 18 0 "[ . 1 . 2]"
121 PHI 1 42 ARG C 1 43 GLY N 1 43 GLY CA 1 43 GLY C 45.00 -45.00 -70.07 -69.86 -70.04 . . 0 "[ . 1 . 2]"
122 PSI 1 43 GLY N 1 43 GLY CA 1 43 GLY C 1 44 CYS N 125.00 -125.00 179.65 -179.71 -179.96 . . 0 "[ . 1 . 2]"
123 PHI 1 43 GLY C 1 44 CYS N 1 44 CYS CA 1 44 CYS C 45.00 -45.00 -95.44 -96.28 -93.68 . . 0 "[ . 1 . 2]"
124 PHI 1 43 GLY C 1 44 CYS N 1 44 CYS CA 1 44 CYS C 175.00 75.00 -95.44 -96.28 -93.68 . . 0 "[ . 1 . 2]"
125 CHI1 1 44 CYS N 1 44 CYS CA 1 44 CYS CB 1 44 CYS SG 45.00 -25.00 -46.35 -46.35 -46.39 . . 0 "[ . 1 . 2]"
126 CHI1 1 44 CYS N 1 44 CYS CA 1 44 CYS CB 1 44 CYS SG 155.00 85.00 -46.35 -46.35 -46.39 . . 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 64
_TA_constraint_stats_list.Viol_count 338
_TA_constraint_stats_list.Viol_total 4029.02
_TA_constraint_stats_list.Viol_max 2.51
_TA_constraint_stats_list.Viol_rms 0.38
_TA_constraint_stats_list.Viol_average_all_restraints 0.16
_TA_constraint_stats_list.Viol_average_violations_only 0.60
_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 CHI1 1 2 GLN N 1 2 GLN CA 1 2 GLN CB 1 2 GLN CG 40.00 80.00 46.92 45.90 49.45 . . 0 "[ . 1 . 2]"
2 PHI 1 2 GLN C 1 3 ARG N 1 3 ARG CA 1 3 ARG C -150.00 -98.00 -97.29 -97.40 -97.40 0.83 14 0 "[ . 1 . 2]"
3 CHI1 1 3 ARG N 1 3 ARG CA 1 3 ARG CB 1 3 ARG CG -80.00 -40.00 -59.09 -57.68 -57.76 . . 0 "[ . 1 . 2]"
4 PHI 1 3 ARG C 1 4 CYS N 1 4 CYS CA 1 4 CYS C -140.00 -100.00 -141.21 -141.02 -141.10 1.57 20 0 "[ . 1 . 2]"
5 CHI1 1 4 CYS N 1 4 CYS CA 1 4 CYS CB 1 4 CYS SG 40.00 80.00 45.49 45.91 45.91 . . 0 "[ . 1 . 2]"
6 PHI 1 4 CYS C 1 5 GLY N 1 5 GLY CA 1 5 GLY C 40.00 80.00 63.70 62.19 65.73 . . 0 "[ . 1 . 2]"
7 PHI 1 5 GLY C 1 6 ASP N 1 6 ASP CA 1 6 ASP C -80.00 -40.00 -58.72 -58.82 -58.61 . . 0 "[ . 1 . 2]"
8 PHI 1 6 ASP C 1 7 GLN N 1 7 GLN CA 1 7 GLN C -120.00 -80.00 -80.90 -80.69 -80.76 . . 0 "[ . 1 . 2]"
9 CHI1 1 7 GLN N 1 7 GLN CA 1 7 GLN CB 1 7 GLN CG -80.00 -40.00 -71.71 -66.68 -67.91 0.40 12 0 "[ . 1 . 2]"
10 PHI 1 7 GLN C 1 8 ALA N 1 8 ALA CA 1 8 ALA C -140.00 -100.00 -139.68 -140.01 -140.03 0.11 14 0 "[ . 1 . 2]"
11 PHI 1 8 ALA C 1 9 ARG N 1 9 ARG CA 1 9 ARG C 40.00 80.00 58.68 57.81 61.48 . . 0 "[ . 1 . 2]"
12 CHI1 1 9 ARG N 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 160.00 -160.00 -161.21 -163.03 -159.92 0.08 12 0 "[ . 1 . 2]"
13 PHI 1 9 ARG C 1 10 GLY N 1 10 GLY CA 1 10 GLY C 40.00 80.00 80.09 80.06 80.04 0.18 14 0 "[ . 1 . 2]"
14 PHI 1 10 GLY C 1 11 ALA N 1 11 ALA CA 1 11 ALA C -80.00 -40.00 -78.19 -79.47 -77.44 . . 0 "[ . 1 . 2]"
15 PHI 1 11 ALA C 1 12 LYS N 1 12 LYS CA 1 12 LYS C -100.00 -70.00 -97.78 -99.00 -99.57 0.07 11 0 "[ . 1 . 2]"
16 CHI1 1 12 LYS N 1 12 LYS CA 1 12 LYS CB 1 12 LYS CG -80.00 -40.00 -68.09 -71.95 -72.61 . . 0 "[ . 1 . 2]"
17 PHI 1 12 LYS C 1 13 CYS N 1 13 CYS CA 1 13 CYS C -160.00 -106.00 -105.75 -105.73 -105.76 0.37 12 0 "[ . 1 . 2]"
18 CHI1 1 13 CYS N 1 13 CYS CA 1 13 CYS CB 1 13 CYS SG -80.00 -40.00 -80.48 -80.48 -80.50 0.58 9 0 "[ . 1 . 2]"
19 PHI 1 14 PRO C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -80.00 -40.00 -78.99 -79.73 -78.07 . . 0 "[ . 1 . 2]"
20 CHI1 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG -80.00 -40.00 -57.75 -63.03 -63.38 . . 0 "[ . 1 . 2]"
21 PHI 1 15 ASN C 1 16 CYS N 1 16 CYS CA 1 16 CYS C 40.00 80.00 65.98 65.64 66.22 . . 0 "[ . 1 . 2]"
22 CHI1 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG 160.00 -160.00 -161.97 -161.88 -161.89 . . 0 "[ . 1 . 2]"
23 PHI 1 16 CYS C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -150.00 -80.00 -133.67 -134.50 -133.14 . . 0 "[ . 1 . 2]"
24 CHI1 1 17 LEU N 1 17 LEU CA 1 17 LEU CB 1 17 LEU CG 160.00 -160.00 -159.35 -159.50 -159.28 0.72 18 0 "[ . 1 . 2]"
25 PHI 1 17 LEU C 1 18 CYS N 1 18 CYS CA 1 18 CYS C -140.00 -100.00 -121.47 -120.91 -121.06 . . 0 "[ . 1 . 2]"
26 CHI1 1 18 CYS N 1 18 CYS CA 1 18 CYS CB 1 18 CYS SG -80.00 -40.00 -57.33 -57.65 -57.73 . . 0 "[ . 1 . 2]"
27 PHI 1 18 CYS C 1 19 CYS N 1 19 CYS CA 1 19 CYS C -140.00 -100.00 -101.92 -102.22 -102.31 . . 0 "[ . 1 . 2]"
28 CHI1 1 19 CYS N 1 19 CYS CA 1 19 CYS CB 1 19 CYS SG 160.00 -160.00 -173.75 -174.43 -173.00 . . 0 "[ . 1 . 2]"
29 PHI 1 20 GLY C 1 21 LYS N 1 21 LYS CA 1 21 LYS C -80.00 -40.00 -45.30 -45.71 -45.00 . . 0 "[ . 1 . 2]"
30 CHI1 1 21 LYS N 1 21 LYS CA 1 21 LYS CB 1 21 LYS CG 160.00 -160.00 -177.25 171.06 -168.76 . . 0 "[ . 1 . 2]"
31 PHI 1 21 LYS C 1 22 TYR N 1 22 TYR CA 1 22 TYR C -120.00 -80.00 -83.03 -83.30 -82.70 . . 0 "[ . 1 . 2]"
32 CHI1 1 22 TYR N 1 22 TYR CA 1 22 TYR CB 1 22 TYR CG -80.00 -40.00 -64.32 -69.49 -72.05 . . 0 "[ . 1 . 2]"
33 PHI 1 22 TYR C 1 23 GLY N 1 23 GLY CA 1 23 GLY C 40.00 80.00 46.78 47.21 47.06 . . 0 "[ . 1 . 2]"
34 PHI 1 23 GLY C 1 24 PHE N 1 24 PHE CA 1 24 PHE C -140.00 -100.00 -130.26 -130.89 -129.45 . . 0 "[ . 1 . 2]"
35 CHI1 1 24 PHE N 1 24 PHE CA 1 24 PHE CB 1 24 PHE CG 160.00 -160.00 -163.93 -167.23 -169.21 . . 0 "[ . 1 . 2]"
36 PHI 1 24 PHE C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -150.00 -90.00 -87.79 -88.03 -87.49 2.51 4 0 "[ . 1 . 2]"
37 CHI1 1 25 CYS N 1 25 CYS CA 1 25 CYS CB 1 25 CYS SG -80.00 -40.00 -80.67 -80.59 -80.63 0.81 13 0 "[ . 1 . 2]"
38 PHI 1 25 CYS C 1 26 GLY N 1 26 GLY CA 1 26 GLY C -147.20 -45.00 -148.21 -148.20 -148.21 1.17 12 0 "[ . 1 . 2]"
39 PHI 1 26 GLY C 1 27 SER N 1 27 SER CA 1 27 SER C -140.00 -100.00 -133.77 -133.98 -133.40 . . 0 "[ . 1 . 2]"
40 CHI1 1 27 SER N 1 27 SER CA 1 27 SER CB 1 27 SER OG 160.00 -160.00 -166.21 -166.28 -166.33 . . 0 "[ . 1 . 2]"
41 PHI 1 27 SER C 1 28 GLY N 1 28 GLY CA 1 28 GLY C 40.00 80.00 73.05 72.49 73.55 . . 0 "[ . 1 . 2]"
42 PHI 1 28 GLY C 1 29 ASP N 1 29 ASP CA 1 29 ASP C -80.00 -40.00 -63.34 -63.41 -63.46 . . 0 "[ . 1 . 2]"
43 PHI 1 29 ASP C 1 30 ALA N 1 30 ALA CA 1 30 ALA C -90.00 -30.00 -60.66 -60.75 -60.76 . . 0 "[ . 1 . 2]"
44 PHI 1 30 ALA C 1 31 TYR N 1 31 TYR CA 1 31 TYR C -140.00 -100.00 -118.81 -118.82 -118.86 . . 0 "[ . 1 . 2]"
45 CHI1 1 31 TYR N 1 31 TYR CA 1 31 TYR CB 1 31 TYR CG -80.00 -40.00 -62.32 -63.30 -61.67 . . 0 "[ . 1 . 2]"
46 PHI 1 31 TYR C 1 32 CYS N 1 32 CYS CA 1 32 CYS C -150.00 -90.00 -89.79 -89.72 -89.72 0.31 3 0 "[ . 1 . 2]"
47 CHI1 1 32 CYS N 1 32 CYS CA 1 32 CYS CB 1 32 CYS SG -80.00 -40.00 -80.45 -80.53 -80.36 0.53 20 0 "[ . 1 . 2]"
48 PHI 1 32 CYS C 1 33 GLY N 1 33 GLY CA 1 33 GLY C -100.00 -60.00 -58.86 -58.74 -58.77 1.28 2 0 "[ . 1 . 2]"
49 PHI 1 33 GLY C 1 34 ALA N 1 34 ALA CA 1 34 ALA C -120.00 -80.00 -79.58 -79.71 -79.47 0.53 4 0 "[ . 1 . 2]"
50 PHI 1 34 ALA C 1 35 GLY N 1 35 GLY CA 1 35 GLY C 150.00 170.00 156.39 156.19 156.08 . . 0 "[ . 1 . 2]"
51 PHI 1 35 GLY C 1 36 SER N 1 36 SER CA 1 36 SER C -140.00 -100.00 -140.08 -140.19 -139.96 0.19 17 0 "[ . 1 . 2]"
52 CHI1 1 36 SER N 1 36 SER CA 1 36 SER CB 1 36 SER OG 160.00 -160.00 -171.21 178.14 -161.51 . . 0 "[ . 1 . 2]"
53 PHI 1 36 SER C 1 37 CYS N 1 37 CYS CA 1 37 CYS C -150.00 -90.00 -89.88 -89.96 -89.79 0.21 12 0 "[ . 1 . 2]"
54 CHI1 1 37 CYS N 1 37 CYS CA 1 37 CYS CB 1 37 CYS SG 160.00 -160.00 -164.30 -164.26 -164.27 . . 0 "[ . 1 . 2]"
55 PHI 1 37 CYS C 1 38 GLN N 1 38 GLN CA 1 38 GLN C -140.00 -100.00 -127.74 -130.86 -124.10 . . 0 "[ . 1 . 2]"
56 CHI1 1 38 GLN N 1 38 GLN CA 1 38 GLN CB 1 38 GLN CG 160.00 -160.00 172.43 167.25 176.27 . . 0 "[ . 1 . 2]"
57 CHI1 1 39 SER N 1 39 SER CA 1 39 SER CB 1 39 SER OG 160.00 -160.00 175.71 159.73 159.71 0.40 7 0 "[ . 1 . 2]"
58 PHI 1 39 SER C 1 40 GLN N 1 40 GLN CA 1 40 GLN C 40.00 80.00 54.93 51.82 58.19 . . 0 "[ . 1 . 2]"
59 CHI1 1 40 GLN N 1 40 GLN CA 1 40 GLN CB 1 40 GLN CG -80.00 -40.00 -70.86 -80.14 -58.18 0.14 8 0 "[ . 1 . 2]"
60 CHI1 1 41 CYS N 1 41 CYS CA 1 41 CYS CB 1 41 CYS SG -80.00 -40.00 -72.32 -73.76 -70.62 . . 0 "[ . 1 . 2]"
61 CHI1 1 42 ARG N 1 42 ARG CA 1 42 ARG CB 1 42 ARG CG 160.00 -160.00 -162.40 -164.07 -160.16 . . 0 "[ . 1 . 2]"
62 PHI 1 42 ARG C 1 43 GLY N 1 43 GLY CA 1 43 GLY C 156.00 -64.00 -70.07 -69.86 -70.04 . . 0 "[ . 1 . 2]"
63 PHI 1 43 GLY C 1 44 CYS N 1 44 CYS CA 1 44 CYS C -160.00 -80.00 -95.44 -96.28 -93.68 . . 0 "[ . 1 . 2]"
64 CHI1 1 44 CYS N 1 44 CYS CA 1 44 CYS CB 1 44 CYS SG -80.00 -40.00 -46.35 -46.35 -46.39 . . 0 "[ . 1 . 2]"
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