NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369261 |
1b9r   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1b9r
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 123
_TA_constraint_stats_list.Viol_count 397
_TA_constraint_stats_list.Viol_total 11273.82
_TA_constraint_stats_list.Viol_max 82.90
_TA_constraint_stats_list.Viol_rms 2.53
_TA_constraint_stats_list.Viol_average_all_restraints 0.41
_TA_constraint_stats_list.Viol_average_violations_only 1.89
_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 2 ARG C 1 3 VAL N 1 3 VAL CA 1 3 VAL C -170.00 -90.00 -158.79 -161.80 -153.89 . . 0 "[ . 1 .]"
2 . 1 3 VAL C 1 4 VAL N 1 4 VAL CA 1 4 VAL C -170.00 -90.00 -152.30 -150.53 -151.88 . . 0 "[ . 1 .]"
3 . 1 4 VAL C 1 5 PHE N 1 5 PHE CA 1 5 PHE C -170.00 -90.00 -91.55 -91.17 -91.29 1.09 5 0 "[ . 1 .]"
4 . 1 5 PHE C 1 6 ILE N 1 6 ILE CA 1 6 ILE C -170.00 -90.00 -152.70 -157.26 -149.23 . . 0 "[ . 1 .]"
5 . 1 6 ILE C 1 7 ASP N 1 7 ASP CA 1 7 ASP C -170.00 -90.00 -171.19 -170.47 -170.66 2.19 5 0 "[ . 1 .]"
6 . 1 8 GLU C 1 9 GLN N 1 9 GLN CA 1 9 GLN C -170.00 -90.00 -91.16 -90.03 -112.59 0.69 8 0 "[ . 1 .]"
7 . 1 9 GLN C 1 10 SER N 1 10 SER CA 1 10 SER C -170.00 -90.00 -135.33 -170.90 -121.38 0.90 7 0 "[ . 1 .]"
8 . 1 11 GLY C 1 12 GLU N 1 12 GLU CA 1 12 GLU C 170.00 -70.00 168.98 171.65 170.47 2.43 13 0 "[ . 1 .]"
9 . 1 12 GLU C 1 13 TYR N 1 13 TYR CA 1 13 TYR C -170.00 -90.00 -147.36 -151.47 -144.23 . . 0 "[ . 1 .]"
10 . 1 14 ALA C 1 15 VAL N 1 15 VAL CA 1 15 VAL C -170.00 -90.00 -164.37 -169.82 -156.08 . . 0 "[ . 1 .]"
11 . 1 15 VAL C 1 16 ASP N 1 16 ASP CA 1 16 ASP C -170.00 -90.00 -157.49 -161.55 -152.20 . . 0 "[ . 1 .]"
12 . 1 16 ASP C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -170.00 -90.00 -141.71 -144.12 -138.38 . . 0 "[ . 1 .]"
13 . 1 17 ALA C 1 18 GLN N 1 18 GLN CA 1 18 GLN C -170.00 -90.00 -139.59 -146.90 -134.12 . . 0 "[ . 1 .]"
14 . 1 20 GLY C 1 21 GLN N 1 21 GLN CA 1 21 GLN C -170.00 -90.00 -115.11 -126.56 -103.05 . . 0 "[ . 1 .]"
15 . 1 21 GLN C 1 22 SER N 1 22 SER CA 1 22 SER C -170.00 -90.00 -96.45 -89.71 -92.59 0.60 2 0 "[ . 1 .]"
16 . 1 24 MET C 1 25 GLU N 1 25 GLU CA 1 25 GLU C -90.00 -50.00 -84.74 -90.83 -75.10 0.83 15 0 "[ . 1 .]"
17 . 1 25 GLU C 1 26 VAL N 1 26 VAL CA 1 26 VAL C -90.00 -50.00 -50.53 -53.34 -49.49 0.51 5 0 "[ . 1 .]"
18 . 1 26 VAL C 1 27 ALA N 1 27 ALA CA 1 27 ALA C -110.00 -30.00 -28.13 -30.00 -27.16 2.84 5 0 "[ . 1 .]"
19 . 1 27 ALA C 1 28 THR N 1 28 THR CA 1 28 THR C -90.00 -50.00 -48.06 -49.02 -47.47 2.53 8 0 "[ . 1 .]"
20 . 1 28 THR C 1 29 GLN N 1 29 GLN CA 1 29 GLN C -90.00 -50.00 -78.57 -83.28 -74.51 . . 0 "[ . 1 .]"
21 . 1 29 GLN C 1 30 ASN N 1 30 ASN CA 1 30 ASN C -170.00 -90.00 -88.57 -88.98 -89.22 2.05 7 0 "[ . 1 .]"
22 . 1 31 GLY C 1 32 VAL N 1 32 VAL CA 1 32 VAL C -90.00 -50.00 -57.18 -73.45 -48.66 1.34 8 0 "[ . 1 .]"
23 . 1 50 ILE C 1 51 GLU N 1 51 GLU CA 1 51 GLU C -170.00 -90.00 -137.02 -140.65 -141.45 . . 0 "[ . 1 .]"
24 . 1 51 GLU C 1 52 ILE N 1 52 ILE CA 1 52 ILE C 170.00 -70.00 -68.92 -69.29 -69.45 2.11 9 0 "[ . 1 .]"
25 . 1 52 ILE C 1 53 GLU N 1 53 GLU CA 1 53 GLU C -90.00 -50.00 -54.83 -56.53 -53.45 . . 0 "[ . 1 .]"
26 . 1 53 GLU C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -90.00 -50.00 -83.22 -93.96 -70.24 3.96 6 0 "[ . 1 .]"
27 . 1 54 ASP C 1 55 ALA N 1 55 ALA CA 1 55 ALA C -110.00 -30.00 -113.71 -113.48 -113.82 4.81 8 0 "[ . 1 .]"
28 . 1 55 ALA C 1 56 TRP N 1 56 TRP CA 1 56 TRP C -170.00 -90.00 -108.10 -112.06 -105.04 . . 0 "[ . 1 .]"
29 . 1 56 TRP C 1 57 VAL N 1 57 VAL CA 1 57 VAL C -90.00 -50.00 -64.35 -66.09 -66.85 . . 0 "[ . 1 .]"
30 . 1 57 VAL C 1 58 GLU N 1 58 GLU CA 1 58 GLU C -90.00 -50.00 -80.10 -82.53 -77.41 . . 0 "[ . 1 .]"
31 . 1 58 GLU C 1 59 ILE N 1 59 ILE CA 1 59 ILE C -170.00 -90.00 -101.88 -106.51 -97.18 . . 0 "[ . 1 .]"
32 . 1 59 ILE C 1 60 VAL N 1 60 VAL CA 1 60 VAL C -90.00 -50.00 -90.37 -88.26 -89.52 2.64 4 0 "[ . 1 .]"
33 . 1 61 GLY C 1 62 GLU N 1 62 GLU CA 1 62 GLU C -90.00 -50.00 -68.59 -90.62 -45.78 4.22 1 0 "[ . 1 .]"
34 . 1 62 GLU C 1 63 ALA N 1 63 ALA CA 1 63 ALA C -90.00 -50.00 -57.88 -85.29 -48.24 1.76 8 0 "[ . 1 .]"
35 . 1 63 ALA C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -90.00 -50.00 -83.80 -91.22 -53.54 1.22 5 0 "[ . 1 .]"
36 . 1 65 PRO C 1 66 ASP N 1 66 ASP CA 1 66 ASP C -90.00 -50.00 -89.97 -89.00 -90.01 2.87 8 0 "[ . 1 .]"
37 . 1 67 GLU C 1 68 ASN N 1 68 ASN CA 1 68 ASN C -90.00 -50.00 -74.02 -89.97 -50.46 . . 0 "[ . 1 .]"
38 . 1 68 ASN C 1 69 ASP N 1 69 ASP CA 1 69 ASP C -90.00 -50.00 -76.61 -62.53 -71.14 . . 0 "[ . 1 .]"
39 . 1 69 ASP C 1 70 LEU N 1 70 LEU CA 1 70 LEU C -90.00 -50.00 -59.42 -51.24 -51.64 . . 0 "[ . 1 .]"
40 . 1 70 LEU C 1 71 LEU N 1 71 LEU CA 1 71 LEU C -90.00 -50.00 -78.37 -72.68 -76.90 . . 0 "[ . 1 .]"
41 . 1 71 LEU C 1 72 GLN N 1 72 GLN CA 1 72 GLN C -90.00 -50.00 -62.70 -68.50 -77.92 . . 0 "[ . 1 .]"
42 . 1 72 GLN C 1 73 SER N 1 73 SER CA 1 73 SER C -90.00 -50.00 -65.82 -85.60 -49.76 0.24 15 0 "[ . 1 .]"
43 . 1 73 SER C 1 74 THR N 1 74 THR CA 1 74 THR C -90.00 -50.00 -69.55 -50.70 -56.84 . . 0 "[ . 1 .]"
44 . 1 75 GLY C 1 76 GLU N 1 76 GLU CA 1 76 GLU C -170.00 -90.00 -102.53 -135.26 -90.64 . . 0 "[ . 1 .]"
45 . 1 77 PRO C 1 78 MET N 1 78 MET CA 1 78 MET C -170.00 -90.00 -133.56 -124.97 -131.94 . . 0 "[ . 1 .]"
46 . 1 78 MET C 1 79 THR N 1 79 THR CA 1 79 THR C -170.00 -90.00 -129.26 -106.09 -106.37 . . 0 "[ . 1 .]"
47 . 1 81 GLY C 1 82 THR N 1 82 THR CA 1 82 THR C -90.00 -50.00 -70.54 -85.00 -53.91 . . 0 "[ . 1 .]"
48 . 1 82 THR C 1 83 ARG N 1 83 ARG CA 1 83 ARG C -170.00 -90.00 -163.49 -170.92 -138.73 0.92 2 0 "[ . 1 .]"
49 . 1 87 GLN C 1 88 VAL N 1 88 VAL CA 1 88 VAL C -170.00 -90.00 -103.57 -118.17 -92.06 . . 0 "[ . 1 .]"
50 . 1 88 VAL C 1 89 PHE N 1 89 PHE CA 1 89 PHE C 170.00 -70.00 -122.76 -147.88 -150.91 . . 0 "[ . 1 .]"
51 . 1 89 PHE C 1 90 ILE N 1 90 ILE CA 1 90 ILE C -110.00 -30.00 -52.37 -51.34 -54.13 . . 0 "[ . 1 .]"
52 . 1 90 ILE C 1 91 ASP N 1 91 ASP CA 1 91 ASP C 170.00 -70.00 -174.31 175.78 -156.17 . . 0 "[ . 1 .]"
53 . 1 92 PRO C 1 93 SER N 1 93 SER CA 1 93 SER C 170.00 -70.00 -130.93 -144.45 -69.03 0.97 14 0 "[ . 1 .]"
54 . 1 93 SER C 1 94 MET N 1 94 MET CA 1 94 MET C -170.00 -90.00 -122.91 -117.02 -119.95 0.46 13 0 "[ . 1 .]"
55 . 1 94 MET C 1 95 ASP N 1 95 ASP CA 1 95 ASP C -90.00 -50.00 -90.83 -90.92 -91.49 4.86 13 0 "[ . 1 .]"
56 . 1 96 GLY C 1 97 LEU N 1 97 LEU CA 1 97 LEU C -90.00 -50.00 -71.07 -76.49 -63.51 . . 0 "[ . 1 .]"
57 . 1 98 ILE C 1 99 VAL N 1 99 VAL CA 1 99 VAL C -170.00 -90.00 -113.26 -127.16 -95.50 . . 0 "[ . 1 .]"
58 . 1 99 VAL C 1 100 ARG N 1 100 ARG CA 1 100 ARG C -170.00 -90.00 -151.73 -164.05 -165.76 . . 0 "[ . 1 .]"
59 . 1 100 ARG C 1 101 VAL N 1 101 VAL CA 1 101 VAL C -170.00 -90.00 -117.44 -138.72 -97.81 . . 0 "[ . 1 .]"
60 . 1 102 PRO C 1 103 LEU N 1 103 LEU CA 1 103 LEU C 170.00 -70.00 -108.58 -178.74 -73.70 . . 0 "[ . 1 .]"
61 . 1 104 PRO C 1 104 PRO N 1 105 ALA CA 1 105 ALA C 170.00 -70.00 -93.02 149.75 12.90 82.90 4 3 "[ +. *- .]"
62 . 1 3 VAL HA 1 3 VAL CA 1 3 VAL CB 1 3 VAL HB 140.00 -140.00 138.56 137.78 139.61 2.22 3 0 "[ . 1 .]"
63 . 1 4 VAL HA 1 4 VAL CA 1 4 VAL CB 1 4 VAL HB 140.00 -140.00 158.99 159.97 159.92 . . 0 "[ . 1 .]"
64 . 1 5 PHE HA 1 5 PHE CA 1 5 PHE CB 1 5 PHE HB2 140.00 -140.00 167.13 164.76 164.67 . . 0 "[ . 1 .]"
65 . 1 6 ILE HA 1 6 ILE CA 1 6 ILE CB 1 6 ILE HB 140.00 -140.00 -164.44 -154.22 -156.76 . . 0 "[ . 1 .]"
66 . 1 15 VAL HA 1 15 VAL CA 1 15 VAL CB 1 15 VAL CG1 140.00 -140.00 -164.84 -166.14 -162.33 . . 0 "[ . 1 .]"
67 . 1 16 ASP HA 1 16 ASP CA 1 16 ASP CB 1 16 ASP HB2 140.00 -140.00 -154.23 -156.44 -156.53 . . 0 "[ . 1 .]"
68 . 1 19 ASP HA 1 19 ASP CA 1 19 ASP CB 1 19 ASP HB2 140.00 -140.00 -159.67 -178.17 -138.43 1.57 14 0 "[ . 1 .]"
69 . 1 22 SER N 1 22 SER CA 1 22 SER CB 1 22 SER HB2 140.00 -140.00 -166.72 152.04 -139.39 0.61 1 0 "[ . 1 .]"
70 . 1 26 VAL HA 1 26 VAL CA 1 26 VAL CB 1 26 VAL HB 140.00 -140.00 -138.96 -138.78 -139.63 2.54 6 0 "[ . 1 .]"
71 . 1 28 THR N 1 28 THR CA 1 28 THR CB 1 28 THR HB 140.00 -140.00 -139.63 -139.22 -139.35 1.34 10 0 "[ . 1 .]"
72 . 1 30 ASN HA 1 30 ASN CA 1 30 ASN CB 1 30 ASN HB2 140.00 -140.00 -137.70 -136.65 -137.08 4.11 10 0 "[ . 1 .]"
73 . 1 32 VAL HA 1 32 VAL CA 1 32 VAL CB 1 32 VAL HB 140.00 -140.00 -166.69 -170.52 -159.92 . . 0 "[ . 1 .]"
74 . 1 35 ILE HA 1 35 ILE CA 1 35 ILE CB 1 35 ILE HB 140.00 -140.00 -173.99 -155.15 -163.52 . . 0 "[ . 1 .]"
75 . 1 51 GLU HA 1 51 GLU CA 1 51 GLU CB 1 51 GLU HB2 140.00 -140.00 148.09 167.63 155.92 0.25 5 0 "[ . 1 .]"
76 . 1 52 ILE HA 1 52 ILE CA 1 52 ILE CB 1 52 ILE HB 140.00 -140.00 177.48 176.85 176.71 . . 0 "[ . 1 .]"
77 . 1 53 GLU HA 1 53 GLU CA 1 53 GLU CB 1 53 GLU CG 140.00 -140.00 -149.82 -171.40 -135.93 4.07 11 0 "[ . 1 .]"
78 . 1 56 TRP HA 1 56 TRP CA 1 56 TRP CB 1 56 TRP HB2 140.00 -140.00 179.24 -180.00 179.61 . . 0 "[ . 1 .]"
79 . 1 57 VAL HA 1 57 VAL CA 1 57 VAL CB 1 57 VAL HB 140.00 -140.00 -174.55 -177.24 -168.58 . . 0 "[ . 1 .]"
80 . 1 59 ILE HA 1 59 ILE CA 1 59 ILE CB 1 59 ILE HB 140.00 -140.00 159.61 160.73 160.26 . . 0 "[ . 1 .]"
81 . 1 60 VAL HA 1 60 VAL CA 1 60 VAL CB 1 60 VAL HB 140.00 -140.00 -176.45 170.79 -169.98 . . 0 "[ . 1 .]"
82 . 1 64 ASN HA 1 64 ASN CA 1 64 ASN CB 1 64 ASN CG 140.00 -140.00 160.51 138.09 -156.94 1.91 2 0 "[ . 1 .]"
83 . 1 66 ASP HA 1 66 ASP CA 1 66 ASP CB 1 66 ASP HB2 140.00 -140.00 170.56 -168.17 -174.52 0.66 9 0 "[ . 1 .]"
84 . 1 72 GLN HA 1 72 GLN CA 1 72 GLN CB 1 72 GLN HB2 140.00 -140.00 150.39 158.39 154.50 0.46 12 0 "[ . 1 .]"
85 . 1 74 THR N 1 74 THR CA 1 74 THR CB 1 74 THR HB 140.00 -140.00 -171.75 -176.42 179.84 . . 0 "[ . 1 .]"
86 . 1 78 MET HA 1 78 MET CA 1 78 MET CB 1 78 MET HB2 140.00 -140.00 -175.83 -179.35 166.32 0.17 12 0 "[ . 1 .]"
87 . 1 79 THR N 1 79 THR CA 1 79 THR CB 1 79 THR HB 140.00 -140.00 179.06 146.93 -145.43 . . 0 "[ . 1 .]"
88 . 1 82 THR HA 1 82 THR CA 1 82 THR CB 1 82 THR HB 140.00 -140.00 -142.08 -147.06 -139.21 0.79 14 0 "[ . 1 .]"
89 . 1 88 VAL HA 1 88 VAL CA 1 88 VAL CB 1 88 VAL HB 140.00 -140.00 168.60 160.12 -170.64 . . 0 "[ . 1 .]"
90 . 1 89 PHE HA 1 89 PHE CA 1 89 PHE CB 1 89 PHE HB2 140.00 -140.00 -177.35 170.05 -171.95 . . 0 "[ . 1 .]"
91 . 1 90 ILE HA 1 90 ILE CA 1 90 ILE CB 1 90 ILE HB 140.00 -140.00 170.08 166.17 175.51 . . 0 "[ . 1 .]"
92 . 1 91 ASP N 1 91 ASP CA 1 91 ASP CB 1 91 ASP HB2 140.00 -140.00 -149.17 -140.39 165.58 2.86 7 0 "[ . 1 .]"
93 . 1 94 MET N 1 94 MET CA 1 94 MET CB 1 94 MET HB3 140.00 -140.00 167.65 141.59 -178.91 . . 0 "[ . 1 .]"
94 . 1 95 ASP HA 1 95 ASP CA 1 95 ASP CB 1 95 ASP HB2 140.00 -140.00 -158.63 157.11 -139.35 0.65 6 0 "[ . 1 .]"
95 . 1 98 ILE HA 1 98 ILE CA 1 98 ILE CB 1 98 ILE HB 140.00 -140.00 179.41 175.61 -174.20 . . 0 "[ . 1 .]"
96 . 1 99 VAL HA 1 99 VAL CA 1 99 VAL CB 1 99 VAL HB 140.00 -140.00 -142.35 -143.68 -145.22 0.80 6 0 "[ . 1 .]"
97 . 1 100 ARG HA 1 100 ARG CA 1 100 ARG CB 1 100 ARG HB2 140.00 -140.00 -176.07 144.43 140.31 0.03 1 0 "[ . 1 .]"
98 . 1 101 VAL HA 1 101 VAL CA 1 101 VAL CB 1 101 VAL HB 140.00 -140.00 -176.54 -167.24 -171.82 . . 0 "[ . 1 .]"
99 . 1 10 SER C 1 11 GLY N 1 11 GLY CA 1 11 GLY C 20.00 80.00 64.74 76.45 65.92 1.33 2 0 "[ . 1 .]"
100 . 1 11 GLY N 1 11 GLY CA 1 11 GLY C 1 12 GLU N 20.00 80.00 18.46 19.51 18.91 2.29 13 0 "[ . 1 .]"
101 . 1 18 GLN C 1 19 ASP N 1 19 ASP CA 1 19 ASP C -90.00 -30.00 -38.48 -37.83 -41.66 . . 0 "[ . 1 .]"
102 . 1 19 ASP N 1 19 ASP CA 1 19 ASP C 1 20 GLY N 90.00 150.00 109.95 101.68 116.06 . . 0 "[ . 1 .]"
103 . 1 19 ASP C 1 20 GLY N 1 20 GLY CA 1 20 GLY C 60.00 120.00 121.17 120.71 122.23 2.23 6 0 "[ . 1 .]"
104 . 1 20 GLY N 1 20 GLY CA 1 20 GLY C 1 21 GLN N -30.00 30.00 -1.65 -3.64 -6.20 . . 0 "[ . 1 .]"
105 . 1 33 PRO C 1 34 GLY N 1 34 GLY CA 1 34 GLY C 20.00 80.00 38.65 18.73 62.82 1.27 6 0 "[ . 1 .]"
106 . 1 34 GLY N 1 34 GLY CA 1 34 GLY C 1 35 ILE N 20.00 80.00 48.37 19.66 77.98 0.34 10 0 "[ . 1 .]"
107 . 1 60 VAL C 1 61 GLY N 1 61 GLY CA 1 61 GLY C 20.00 80.00 39.18 17.52 81.39 2.48 10 0 "[ . 1 .]"
108 . 1 61 GLY N 1 61 GLY CA 1 61 GLY C 1 62 GLU N 20.00 80.00 62.30 42.75 84.64 4.64 1 0 "[ . 1 .]"
109 . 1 79 THR C 1 80 ALA N 1 80 ALA CA 1 80 ALA C -90.00 -30.00 -78.10 -82.89 -83.08 0.38 12 0 "[ . 1 .]"
110 . 1 80 ALA N 1 80 ALA CA 1 80 ALA C 1 81 GLY N 90.00 150.00 120.46 124.40 119.03 . . 0 "[ . 1 .]"
111 . 1 80 ALA C 1 81 GLY N 1 81 GLY CA 1 81 GLY C 60.00 120.00 95.78 70.24 120.60 0.60 6 0 "[ . 1 .]"
112 . 1 81 GLY N 1 81 GLY CA 1 81 GLY C 1 82 THR N -30.00 30.00 -2.19 5.53 4.03 . . 0 "[ . 1 .]"
113 . 1 95 ASP C 1 96 GLY N 1 96 GLY CA 1 96 GLY C 20.00 80.00 77.48 73.13 83.62 3.62 10 0 "[ . 1 .]"
114 . 1 96 GLY N 1 96 GLY CA 1 96 GLY C 1 97 LEU N 20.00 80.00 29.56 25.82 35.79 . . 0 "[ . 1 .]"
115 . 1 9 GLN HA 1 9 GLN CA 1 9 GLN CB 1 9 GLN HB2 140.00 -140.00 164.70 -166.26 -175.13 0.42 15 0 "[ . 1 .]"
116 . 1 13 TYR HA 1 13 TYR CA 1 13 TYR CB 1 13 TYR HB2 140.00 -140.00 163.09 160.57 165.48 . . 0 "[ . 1 .]"
117 . 1 18 GLN HA 1 18 GLN CA 1 18 GLN CB 1 18 GLN HB2 140.00 -140.00 -164.51 -172.82 179.60 . . 0 "[ . 1 .]"
118 . 1 21 GLN HA 1 21 GLN CA 1 21 GLN CB 1 21 GLN HB2 140.00 -140.00 178.97 172.02 169.49 . . 0 "[ . 1 .]"
119 . 1 29 GLN HA 1 29 GLN CA 1 29 GLN CB 1 29 GLN HB2 140.00 -140.00 176.84 152.41 -171.18 . . 0 "[ . 1 .]"
120 . 1 58 GLU HA 1 58 GLU CA 1 58 GLU CB 1 58 GLU HB2 140.00 -140.00 -179.07 139.94 -145.27 0.06 10 0 "[ . 1 .]"
121 . 1 62 GLU HA 1 62 GLU CA 1 62 GLU CB 1 62 GLU HB2 140.00 -140.00 166.58 140.10 -162.24 . . 0 "[ . 1 .]"
122 . 1 76 GLU HA 1 76 GLU CA 1 76 GLU CB 1 76 GLU HB2 140.00 -140.00 165.58 141.63 -153.75 . . 0 "[ . 1 .]"
123 . 1 93 SER N 1 93 SER CA 1 93 SER CB 1 93 SER HB2 140.00 -140.00 -151.35 -138.12 137.01 4.13 14 0 "[ . 1 .]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 39
_TA_constraint_stats_list.Viol_count 63
_TA_constraint_stats_list.Viol_total 626.80
_TA_constraint_stats_list.Viol_max 1.79
_TA_constraint_stats_list.Viol_rms 0.25
_TA_constraint_stats_list.Viol_average_all_restraints 0.07
_TA_constraint_stats_list.Viol_average_violations_only 0.66
_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 . 1 39 CYS N 1 39 CYS CA 1 39 CYS CB 1 39 CYS SG 72.00 112.00 82.92 90.58 83.12 1.01 12 0 "[ . 1 .]"
2 . 1 45 CYS N 1 45 CYS CA 1 45 CYS CB 1 45 CYS SG 56.00 96.00 91.55 85.48 96.83 0.83 8 0 "[ . 1 .]"
3 . 1 48 CYS N 1 48 CYS CA 1 48 CYS CB 1 48 CYS SG 44.00 84.00 55.89 43.10 75.43 0.90 12 0 "[ . 1 .]"
4 . 1 86 CYS N 1 86 CYS CA 1 86 CYS CB 1 86 CYS SG 47.00 87.00 80.96 62.60 88.07 1.07 15 0 "[ . 1 .]"
5 . 1 39 CYS CA 1 39 CYS CB 1 39 CYS SG 2 1 FES FE1 -105.00 -65.00 -96.99 -106.45 -88.29 1.45 12 0 "[ . 1 .]"
6 . 1 45 CYS CA 1 45 CYS CB 1 45 CYS SG 2 1 FES FE1 -68.00 -28.00 -68.70 -65.59 -68.17 1.46 6 0 "[ . 1 .]"
7 . 1 48 CYS CA 1 48 CYS CB 1 48 CYS SG 2 1 FES FE2 -154.00 -114.00 -150.50 -150.17 -152.56 0.72 12 0 "[ . 1 .]"
8 . 1 86 CYS CA 1 86 CYS CB 1 86 CYS SG 2 1 FES FE2 -136.00 -96.00 -122.94 -127.13 -134.64 1.79 6 0 "[ . 1 .]"
9 . 1 37 ALA C 1 38 GLU N 1 38 GLU CA 1 38 GLU C -95.00 -15.00 -87.48 -73.05 -78.17 0.64 3 0 "[ . 1 .]"
10 . 1 38 GLU N 1 38 GLU CA 1 38 GLU C 1 39 CYS N -81.00 -1.00 -46.21 -65.53 -79.59 . . 0 "[ . 1 .]"
11 . 1 38 GLU C 1 39 CYS N 1 39 CYS CA 1 39 CYS C -121.00 -41.00 -83.68 -63.67 -85.16 . . 0 "[ . 1 .]"
12 . 1 39 CYS N 1 39 CYS CA 1 39 CYS C 1 40 GLY N -36.00 44.00 -22.64 -36.63 14.19 0.63 2 0 "[ . 1 .]"
13 . 1 39 CYS C 1 40 GLY N 1 40 GLY CA 1 40 GLY C 23.00 103.00 56.52 30.46 98.43 . . 0 "[ . 1 .]"
14 . 1 40 GLY N 1 40 GLY CA 1 40 GLY C 1 41 GLY N -3.00 77.00 51.05 40.92 31.31 0.69 7 0 "[ . 1 .]"
15 . 1 40 GLY C 1 41 GLY N 1 41 GLY CA 1 41 GLY C 37.00 117.00 83.56 94.59 91.23 0.44 15 0 "[ . 1 .]"
16 . 1 41 GLY N 1 41 GLY CA 1 41 GLY C 1 42 SER N -16.00 64.00 17.97 18.23 8.68 0.44 10 0 "[ . 1 .]"
17 . 1 41 GLY C 1 42 SER N 1 42 SER CA 1 42 SER C -139.00 -59.00 -100.02 -138.99 -58.92 0.08 1 0 "[ . 1 .]"
18 . 1 42 SER N 1 42 SER CA 1 42 SER C 1 43 CYS N -28.00 52.00 -1.96 -3.57 -8.81 . . 0 "[ . 1 .]"
19 . 1 42 SER C 1 43 CYS N 1 43 CYS CA 1 43 CYS C 21.00 101.00 54.21 36.06 72.01 . . 0 "[ . 1 .]"
20 . 1 43 CYS N 1 43 CYS CA 1 43 CYS C 1 44 VAL N 0.00 80.00 54.21 15.43 69.13 . . 0 "[ . 1 .]"
21 . 1 43 CYS C 1 44 VAL N 1 44 VAL CA 1 44 VAL C -165.00 -85.00 -134.45 -99.78 -123.13 . . 0 "[ . 1 .]"
22 . 1 44 VAL N 1 44 VAL CA 1 44 VAL C 1 45 CYS N -27.00 53.00 10.27 -9.53 -9.59 . . 0 "[ . 1 .]"
23 . 1 44 VAL C 1 45 CYS N 1 45 CYS CA 1 45 CYS C 169.00 -111.00 -139.84 -116.37 -120.82 . . 0 "[ . 1 .]"
24 . 1 45 CYS N 1 45 CYS CA 1 45 CYS C 1 46 ALA N 147.00 -133.00 179.68 173.90 171.16 . . 0 "[ . 1 .]"
25 . 1 45 CYS C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -176.00 -96.00 -143.32 -157.89 -127.60 . . 0 "[ . 1 .]"
26 . 1 46 ALA N 1 46 ALA CA 1 46 ALA C 1 47 THR N -12.00 68.00 21.82 8.85 47.88 . . 0 "[ . 1 .]"
27 . 1 46 ALA C 1 47 THR N 1 47 THR CA 1 47 THR C -113.00 -33.00 -87.25 -94.61 -110.82 . . 0 "[ . 1 .]"
28 . 1 47 THR N 1 47 THR CA 1 47 THR C 1 48 CYS N -54.00 26.00 -5.54 5.42 -1.81 . . 0 "[ . 1 .]"
29 . 1 47 THR C 1 48 CYS N 1 48 CYS CA 1 48 CYS C -136.00 -56.00 -89.28 -109.77 -64.62 . . 0 "[ . 1 .]"
30 . 1 48 CYS N 1 48 CYS CA 1 48 CYS C 1 49 ARG N -28.00 52.00 37.16 -10.51 53.23 1.23 6 0 "[ . 1 .]"
31 . 1 48 CYS C 1 49 ARG N 1 49 ARG CA 1 49 ARG C -92.00 -12.00 -62.39 -53.33 -63.81 . . 0 "[ . 1 .]"
32 . 1 83 ARG C 1 84 LEU N 1 84 LEU CA 1 84 LEU C -123.00 -43.00 -61.13 -45.70 -51.81 1.40 14 0 "[ . 1 .]"
33 . 1 84 LEU N 1 84 LEU CA 1 84 LEU C 1 85 SER N 74.00 154.00 115.76 106.87 96.03 0.27 14 0 "[ . 1 .]"
34 . 1 84 LEU C 1 85 SER N 1 85 SER CA 1 85 SER C -92.00 -12.00 -70.49 -92.33 -41.74 0.33 10 0 "[ . 1 .]"
35 . 1 85 SER N 1 85 SER CA 1 85 SER C 1 86 CYS N -71.00 9.00 -32.68 -35.55 -40.62 . . 0 "[ . 1 .]"
36 . 1 85 SER C 1 86 CYS N 1 86 CYS CA 1 86 CYS C -114.00 -34.00 -76.41 -108.14 -47.17 . . 0 "[ . 1 .]"
37 . 1 86 CYS N 1 86 CYS CA 1 86 CYS C 1 87 GLN N -50.00 30.00 2.13 11.02 -12.93 1.12 7 0 "[ . 1 .]"
38 . 1 86 CYS C 1 87 GLN N 1 87 GLN CA 1 87 GLN C -139.00 -59.00 -113.15 -132.40 -76.92 . . 0 "[ . 1 .]"
39 . 1 87 GLN N 1 87 GLN CA 1 87 GLN C 1 88 VAL N -41.00 39.00 -10.96 -27.29 10.16 . . 0 "[ . 1 .]"
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