NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594371 |
2n01   |
25512 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2n01
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 98
_TA_constraint_stats_list.Viol_count 990
_TA_constraint_stats_list.Viol_total 1124219.50
_TA_constraint_stats_list.Viol_max 160.28
_TA_constraint_stats_list.Viol_rms 47.17
_TA_constraint_stats_list.Viol_average_all_restraints 28.68
_TA_constraint_stats_list.Viol_average_violations_only 56.78
_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 2 38 GLY C 2 39 LYS N 2 39 LYS CA 2 39 LYS C 170.04 -46.15 -145.57 -160.43 -133.58 . . 0 "[ . 1 . 2]"
2 PSI 2 39 LYS N 2 39 LYS CA 2 39 LYS C 2 40 PHE N 105.93 172.47 -39.03 -47.30 -30.60 146.70 14 20 [************-+******]
3 PHI 2 39 LYS C 2 40 PHE N 2 40 PHE CA 2 40 PHE C -125.25 -49.39 -82.00 -82.53 -82.72 . . 0 "[ . 1 . 2]"
4 PSI 2 40 PHE N 2 40 PHE CA 2 40 PHE C 2 41 THR N 113.21 158.63 120.37 115.00 132.36 . . 0 "[ . 1 . 2]"
5 PHI 2 41 THR C 2 42 TYR N 2 42 TYR CA 2 42 TYR C -157.94 -74.51 -99.72 -109.50 -93.18 . . 0 "[ . 1 . 2]"
6 PSI 2 42 TYR N 2 42 TYR CA 2 42 TYR C 2 43 ILE N 114.78 -170.12 115.88 109.07 122.91 5.71 12 1 "[ . 1 + . 2]"
7 PHI 2 42 TYR C 2 43 ILE N 2 43 ILE CA 2 43 ILE C -153.12 -92.79 -115.66 -122.12 -112.08 . . 0 "[ . 1 . 2]"
8 PSI 2 43 ILE N 2 43 ILE CA 2 43 ILE C 2 44 ASN N 119.37 175.37 107.11 108.39 107.97 16.20 19 20 [******-***********+*]
9 PHI 2 43 ILE C 2 44 ASN N 2 44 ASN CA 2 44 ASN C -159.09 -113.50 -83.94 -84.58 -85.45 33.80 19 20 [******-***********+*]
10 PSI 2 44 ASN N 2 44 ASN CA 2 44 ASN C 2 45 MET N 122.18 168.42 114.95 111.14 120.07 11.04 3 18 "[**+ *********-* ****]"
11 PHI 2 44 ASN C 2 45 MET N 2 45 MET CA 2 45 MET C -153.92 -107.74 -131.22 -133.06 -133.21 . . 0 "[ . 1 . 2]"
12 PSI 2 45 MET N 2 45 MET CA 2 45 MET C 2 46 ASP N 121.40 164.72 177.78 178.79 177.60 21.87 8 20 [**-****+************]
13 PHI 2 45 MET C 2 46 ASP N 2 46 ASP CA 2 46 ASP C -138.05 -84.44 -91.96 -103.28 -84.89 . . 0 "[ . 1 . 2]"
14 PSI 2 46 ASP N 2 46 ASP CA 2 46 ASP C 2 47 LEU N 105.69 154.69 57.14 65.17 62.24 60.09 10 20 [*********+****-*****]
15 PHI 2 46 ASP C 2 47 LEU N 2 47 LEU CA 2 47 LEU C -177.62 -4.28 -70.29 -76.11 -63.66 . . 0 "[ . 1 . 2]"
16 PSI 2 47 LEU N 2 47 LEU CA 2 47 LEU C 2 48 THR N 74.82 175.47 -11.88 -14.92 -10.70 89.74 10 20 [*********+*********-]
17 PHI 2 51 PRO C 2 52 THR N 2 52 THR CA 2 52 THR C -85.61 -45.55 67.06 71.26 69.65 118.39 2 20 [*+-*****************]
18 PSI 2 52 THR N 2 52 THR CA 2 52 THR C 2 53 GLY N -50.91 5.35 15.18 12.04 12.01 21.68 3 16 "[**+ .*** -***** ****]"
19 PHI 2 52 THR C 2 53 GLY N 2 53 GLY CA 2 53 GLY C -108.60 -56.52 80.49 85.15 80.34 150.01 10 20 [*********+*-********]
20 PSI 2 53 GLY N 2 53 GLY CA 2 53 GLY C 2 54 ASN N -33.83 5.54 16.88 7.01 23.41 17.87 6 19 [*-***+***1**********]
21 PHI 2 54 ASN C 2 55 PHE N 2 55 PHE CA 2 55 PHE C -163.02 -95.26 -67.50 -71.49 -73.63 36.15 2 20 [-+******************]
22 PSI 2 55 PHE N 2 55 PHE CA 2 55 PHE C 2 56 PRO N 74.20 -179.15 150.67 143.68 156.85 . . 0 "[ . 1 . 2]"
23 PSI 2 56 PRO N 2 56 PRO CA 2 56 PRO C 2 57 ALA N 126.55 170.41 168.26 164.29 169.53 . . 0 "[ . 1 . 2]"
24 PHI 2 56 PRO C 2 57 ALA N 2 57 ALA CA 2 57 ALA C -115.40 -67.83 -100.02 -98.09 -99.15 . . 0 "[ . 1 . 2]"
25 PSI 2 57 ALA N 2 57 ALA CA 2 57 ALA C 2 58 VAL N -49.77 6.13 130.91 115.41 146.56 140.43 15 20 [************-*+*****]
26 PHI 2 57 ALA C 2 58 VAL N 2 58 VAL CA 2 58 VAL C -166.88 -128.01 -114.42 -109.12 -112.64 34.19 11 15 "[ * ** ****+-**.****2]"
27 PSI 2 58 VAL N 2 58 VAL CA 2 58 VAL C 2 59 PHE N 124.13 162.44 139.02 131.39 144.15 . . 0 "[ . 1 . 2]"
28 PHI 2 58 VAL C 2 59 PHE N 2 59 PHE CA 2 59 PHE C -144.45 -102.65 -129.78 -139.56 -120.94 . . 0 "[ . 1 . 2]"
29 PSI 2 59 PHE N 2 59 PHE CA 2 59 PHE C 2 60 ALA N 126.07 174.45 162.97 157.47 168.79 . . 0 "[ . 1 . 2]"
30 PHI 2 59 PHE C 2 60 ALA N 2 60 ALA CA 2 60 ALA C -159.83 -98.00 -119.25 -124.61 -114.23 . . 0 "[ . 1 . 2]"
31 PSI 2 60 ALA N 2 60 ALA CA 2 60 ALA C 2 61 ARG N 130.31 171.90 152.94 151.79 150.80 . . 0 "[ . 1 . 2]"
32 PHI 2 60 ALA C 2 61 ARG N 2 61 ARG CA 2 61 ARG C -158.20 -110.09 -135.43 -143.27 -129.25 . . 0 "[ . 1 . 2]"
33 PSI 2 61 ARG N 2 61 ARG CA 2 61 ARG C 2 62 GLU N 131.41 167.01 144.51 143.07 149.66 . . 0 "[ . 1 . 2]"
34 PHI 2 61 ARG C 2 62 GLU N 2 62 GLU CA 2 62 GLU C -151.03 -91.39 -85.74 -96.97 -73.94 17.45 6 12 "[* **+** * - ** ** 2]"
35 PSI 2 62 GLU N 2 62 GLU CA 2 62 GLU C 2 63 LYS N 114.19 163.23 -20.15 -17.60 -18.89 151.26 15 20 [**************+****-]
36 PHI 2 65 HIS C 2 66 ALA N 2 66 ALA CA 2 66 ALA C -132.34 -86.76 -85.59 -86.75 -87.00 15.78 16 5 "[ - . *1* .+ *]"
37 PSI 2 66 ALA N 2 66 ALA CA 2 66 ALA C 2 67 GLU N 107.16 146.23 174.51 168.32 -174.77 39.01 1 20 [+***********-*******]
38 PHI 2 66 ALA C 2 67 GLU N 2 67 GLU CA 2 67 GLU C -132.77 -79.07 -81.39 -78.34 -79.34 7.41 20 2 "[ . - 1 . +]"
39 PSI 2 67 GLU N 2 67 GLU CA 2 67 GLU C 2 68 ASP N 109.09 159.97 157.32 157.29 156.48 7.02 15 1 "[ . 1 + 2]"
40 PHI 2 67 GLU C 2 68 ASP N 2 68 ASP CA 2 68 ASP C -131.58 -85.25 -86.56 -82.33 -83.62 7.56 16 2 "[ -. 1 .+ 2]"
41 PSI 2 68 ASP N 2 68 ASP CA 2 68 ASP C 2 69 PHE N 100.35 149.12 119.00 116.96 114.87 . . 0 "[ . 1 . 2]"
42 PHI 2 68 ASP C 2 69 PHE N 2 69 PHE CA 2 69 PHE C -132.66 -75.93 -94.77 -104.31 -89.91 . . 0 "[ . 1 . 2]"
43 PSI 2 69 PHE N 2 69 PHE CA 2 69 PHE C 2 70 LEU N 107.08 152.18 131.46 129.15 128.46 . . 0 "[ . 1 . 2]"
44 PHI 2 69 PHE C 2 70 LEU N 2 70 LEU CA 2 70 LEU C -164.02 -111.01 -63.92 -71.93 -54.45 56.56 9 20 [**-*****+***********]
45 PSI 2 70 LEU N 2 70 LEU CA 2 70 LEU C 2 71 VAL N 137.92 -174.17 -26.16 -28.13 -29.45 155.83 19 20 [*******-**********+*]
46 PHI 2 71 VAL C 2 72 ASN N 2 72 ASN CA 2 72 ASN C -76.02 -41.22 -108.41 -126.06 -94.00 50.04 11 20 [*****-****+*********]
47 PSI 2 72 ASN N 2 72 ASN CA 2 72 ASN C 2 73 THR N -53.13 -11.50 127.76 114.87 141.50 153.00 18 20 [*************-***+**]
48 PHI 2 72 ASN C 2 73 THR N 2 73 THR CA 2 73 THR C -86.82 -43.36 -140.43 -139.97 -140.91 55.41 5 20 [****+********-******]
49 PSI 2 73 THR N 2 73 THR CA 2 73 THR C 2 74 THR N -46.19 -8.70 138.61 134.37 151.58 160.28 18 20 [****************-+**]
50 PHI 2 73 THR C 2 74 THR N 2 74 THR CA 2 74 THR C -111.67 -72.93 -113.96 -112.57 -114.50 16.04 18 4 "[ .* -1 * + 2]"
51 PSI 2 74 THR N 2 74 THR CA 2 74 THR C 2 75 VAL N -32.64 16.97 145.03 146.87 145.73 132.85 9 20 [********+**********-]
52 PHI 2 74 THR C 2 75 VAL N 2 75 VAL CA 2 75 VAL C -148.99 -60.85 -113.30 -112.67 -113.01 . . 0 "[ . 1 . 2]"
53 PSI 2 75 VAL N 2 75 VAL CA 2 75 VAL C 2 76 GLU N 58.55 144.63 113.07 109.44 109.01 . . 0 "[ . 1 . 2]"
54 PSI 2 76 GLU N 2 76 GLU CA 2 76 GLU C 2 77 GLY N 132.17 174.51 99.69 101.78 100.81 47.10 17 20 [**********-*****+***]
55 PHI 2 77 GLY C 2 78 ASN N 2 78 ASN CA 2 78 ASN C 69.32 105.03 -126.01 -142.66 -111.14 143.83 17 20 [**********-*****+***]
56 PSI 2 78 ASN N 2 78 ASN CA 2 78 ASN C 2 79 THR N -25.94 25.38 16.56 24.97 22.07 . . 0 "[ . 1 . 2]"
57 PHI 2 79 THR C 2 80 LEU N 2 80 LEU CA 2 80 LEU C -129.60 -59.20 -93.25 -96.83 -88.65 . . 0 "[ . 1 . 2]"
58 PSI 2 80 LEU N 2 80 LEU CA 2 80 LEU C 2 81 ILE N 97.02 172.72 122.37 112.68 128.99 . . 0 "[ . 1 . 2]"
59 PSI 2 81 ILE N 2 81 ILE CA 2 81 ILE C 2 82 VAL N 126.87 168.44 101.17 99.17 105.32 27.70 20 20 [********-**********+]
60 PHI 2 81 ILE C 2 82 VAL N 2 82 VAL CA 2 82 VAL C -141.51 -86.28 -86.07 -86.61 -86.94 1.37 4 0 "[ . 1 . 2]"
61 PSI 2 82 VAL N 2 82 VAL CA 2 82 VAL C 2 83 HIS N 108.24 173.08 120.32 121.33 120.89 . . 0 "[ . 1 . 2]"
62 PHI 2 82 VAL C 2 83 HIS N 2 83 HIS CA 2 83 HIS C -151.36 -91.76 -81.17 -85.54 -77.84 13.92 13 20 [*****-******+*******]
63 PSI 2 83 HIS N 2 83 HIS CA 2 83 HIS C 2 84 GLY N 106.22 156.35 100.92 100.83 100.74 6.39 6 18 "[*****+*****-**** **]"
64 PHI 2 83 HIS C 2 84 GLY N 2 84 GLY CA 2 84 GLY C -156.45 -116.06 121.65 110.41 131.81 93.13 17 20 [************-***+***]
65 PSI 2 84 GLY N 2 84 GLY CA 2 84 GLY C 2 85 THR N 134.23 175.45 128.16 55.16 142.15 79.08 17 8 "[ .* 1 ** *-+**2]"
66 PHI 2 84 GLY C 2 85 THR N 2 85 THR CA 2 85 THR C -158.62 -113.36 -89.47 -87.79 -89.28 120.02 17 20 [*******-********+***]
67 PSI 2 85 THR N 2 85 THR CA 2 85 THR C 2 86 TYR N 132.43 176.23 125.52 114.33 138.90 18.11 17 13 "[-***.* ** ** * + **]"
68 PHI 2 85 THR C 2 86 TYR N 2 86 TYR CA 2 86 TYR C -179.35 -91.50 -126.77 -120.29 -123.15 . . 0 "[ . 1 . 2]"
69 PSI 2 86 TYR N 2 86 TYR CA 2 86 TYR C 2 87 PRO N 144.46 179.19 151.45 146.20 155.46 . . 0 "[ . 1 . 2]"
70 PHI 2 86 TYR C 2 87 PRO N 2 87 PRO CA 2 87 PRO C -126.95 -49.06 -64.52 -67.00 -67.57 . . 0 "[ . 1 . 2]"
71 PSI 2 87 PRO N 2 87 PRO CA 2 87 PRO C 2 88 PHE N -49.72 12.97 -24.12 -18.16 -20.16 . . 0 "[ . 1 . 2]"
72 PHI 2 88 PHE C 2 89 LEU N 2 89 LEU CA 2 89 LEU C -72.30 -47.90 -130.22 -132.43 -132.96 62.32 8 20 [*******+-***********]
73 PSI 2 89 LEU N 2 89 LEU CA 2 89 LEU C 2 90 VAL N -49.61 -12.93 155.32 153.84 151.95 159.43 17 20 [****************+-**]
74 PHI 2 89 LEU C 2 90 VAL N 2 90 VAL CA 2 90 VAL C -125.67 -76.19 -136.87 -140.27 -131.82 14.61 16 20 [-**************+****]
75 PSI 2 90 VAL N 2 90 VAL CA 2 90 VAL C 2 91 VAL N -11.37 29.85 123.11 115.20 132.47 102.62 15 20 [**-***********+*****]
76 PHI 2 90 VAL C 2 91 VAL N 2 91 VAL CA 2 91 VAL C -142.69 -71.48 -109.28 -125.61 -96.58 . . 0 "[ . 1 . 2]"
77 PSI 2 91 VAL N 2 91 VAL CA 2 91 VAL C 2 92 ARG N 106.24 -172.17 137.01 137.87 137.20 . . 0 "[ . 1 . 2]"
78 PHI 2 93 HIS C 2 94 GLY N 2 94 GLY CA 2 94 GLY C -160.15 -91.38 61.78 68.20 67.89 143.24 4 20 [*-*+****************]
79 PSI 2 94 GLY N 2 94 GLY CA 2 94 GLY C 2 95 ASP N 105.30 168.25 -104.63 -111.14 -112.99 98.78 4 20 [-**+****************]
80 PHI 2 94 GLY C 2 95 ASP N 2 95 ASP CA 2 95 ASP C -91.50 -54.44 -106.51 -109.96 -113.84 26.77 13 17 "[**-*.*******+ *****2]"
81 PSI 2 95 ASP N 2 95 ASP CA 2 95 ASP C 2 96 ASN N -53.19 -16.70 -1.95 -21.16 22.00 38.70 1 17 "[+***** ****** **-**2]"
82 PHI 2 96 ASN C 2 97 VAL N 2 97 VAL CA 2 97 VAL C -137.40 -76.39 -141.05 -141.61 -143.45 17.39 18 7 "[- * ** * * + 2]"
83 PSI 2 97 VAL N 2 97 VAL CA 2 97 VAL C 2 98 VAL N 101.13 151.71 147.50 146.72 142.99 . . 0 "[ . 1 . 2]"
84 PHI 2 97 VAL C 2 98 VAL N 2 98 VAL CA 2 98 VAL C -140.87 -86.10 -127.21 -122.34 -124.25 . . 0 "[ . 1 . 2]"
85 PSI 2 98 VAL N 2 98 VAL CA 2 98 VAL C 2 99 GLY N 113.46 164.96 132.34 121.58 142.67 . . 0 "[ . 1 . 2]"
86 PHI 2 98 VAL C 2 99 GLY N 2 99 GLY CA 2 99 GLY C -158.63 -111.33 -105.04 -113.68 -119.14 18.56 3 13 "[ *+ .****1** *.- ***]"
87 PSI 2 99 GLY N 2 99 GLY CA 2 99 GLY C 2 100 LEU N 125.82 172.66 132.95 118.24 144.71 7.59 8 2 "[ - . + 1 . 2]"
88 PHI 2 99 GLY C 2 100 LEU N 2 100 LEU CA 2 100 LEU C -139.19 -85.31 -113.61 -114.00 -115.22 . . 0 "[ . 1 . 2]"
89 PSI 2 100 LEU N 2 100 LEU CA 2 100 LEU C 2 101 ARG N 89.62 144.45 135.87 125.81 148.58 4.12 1 0 "[ . 1 . 2]"
90 PHI 2 100 LEU C 2 101 ARG N 2 101 ARG CA 2 101 ARG C -150.55 -94.33 -115.24 -123.61 -135.48 . . 0 "[ . 1 . 2]"
91 PSI 2 101 ARG N 2 101 ARG CA 2 101 ARG C 2 102 ARG N 85.17 143.92 127.06 140.15 139.62 . . 0 "[ . 1 . 2]"
92 PHI 2 101 ARG C 2 102 ARG N 2 102 ARG CA 2 102 ARG C 7.05 132.85 -86.63 -94.10 -99.72 106.77 1 20 [+********-**********]
93 PSI 2 102 ARG N 2 102 ARG CA 2 102 ARG C 2 103 ASN N -175.54 -83.45 123.98 117.20 129.98 67.26 20 20 [******************-+]
94 PHI 2 103 ASN C 2 104 LYS N 2 104 LYS CA 2 104 LYS C -142.51 -73.96 -76.23 -126.19 -53.71 20.25 20 9 "[* -* * * ** * +]"
95 PSI 2 104 LYS N 2 104 LYS CA 2 104 LYS C 2 105 GLN N 105.04 155.45 154.66 131.50 176.26 20.81 4 7 "[* *+* - 1 * . * 2]"
96 PHI 2 104 LYS C 2 105 GLN N 2 105 GLN CA 2 105 GLN C -140.46 -79.57 -84.65 -95.18 -103.41 19.29 15 3 "[ -. 1 + * 2]"
97 PSI 2 105 GLN N 2 105 GLN CA 2 105 GLN C 2 106 LYS N 102.36 146.87 107.04 98.32 143.22 4.04 2 0 "[ . 1 . 2]"
98 PHI 2 105 GLN C 2 106 LYS N 2 106 LYS CA 2 106 LYS C -123.86 -83.17 134.58 -102.95 -132.48 159.14 12 17 "[***-*******+***** 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 98
_TA_constraint_stats_list.Viol_count 991
_TA_constraint_stats_list.Viol_total 1124112.75
_TA_constraint_stats_list.Viol_max 160.28
_TA_constraint_stats_list.Viol_rms 47.16
_TA_constraint_stats_list.Viol_average_all_restraints 28.68
_TA_constraint_stats_list.Viol_average_violations_only 56.72
_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 . 2 38 GLY C 2 39 LYS N 2 39 LYS CA 2 39 LYS C 170.00 -46.20 -145.57 -160.43 -133.58 . . 0 "[ . 1 . 2]"
2 . 2 39 LYS N 2 39 LYS CA 2 39 LYS C 2 40 PHE N 105.90 172.50 -39.03 -47.30 -30.60 146.67 14 20 [************-+******]
3 . 2 39 LYS C 2 40 PHE N 2 40 PHE CA 2 40 PHE C -125.20 -49.40 -82.00 -82.53 -82.72 . . 0 "[ . 1 . 2]"
4 . 2 40 PHE N 2 40 PHE CA 2 40 PHE C 2 41 THR N 113.20 158.60 120.37 115.00 132.36 . . 0 "[ . 1 . 2]"
5 . 2 41 THR C 2 42 TYR N 2 42 TYR CA 2 42 TYR C -157.90 -74.50 -99.72 -109.50 -93.18 . . 0 "[ . 1 . 2]"
6 . 2 42 TYR N 2 42 TYR CA 2 42 TYR C 2 43 ILE N 114.80 -170.20 115.88 109.07 122.91 5.73 12 1 "[ . 1 + . 2]"
7 . 2 42 TYR C 2 43 ILE N 2 43 ILE CA 2 43 ILE C -153.20 -92.80 -115.66 -122.12 -112.08 . . 0 "[ . 1 . 2]"
8 . 2 43 ILE N 2 43 ILE CA 2 43 ILE C 2 44 ASN N 119.40 175.40 107.11 108.39 107.97 16.23 19 20 [******-***********+*]
9 . 2 43 ILE C 2 44 ASN N 2 44 ASN CA 2 44 ASN C -159.10 -113.50 -83.94 -84.58 -85.45 33.80 19 20 [******-***********+*]
10 . 2 44 ASN N 2 44 ASN CA 2 44 ASN C 2 45 MET N 122.20 168.40 114.95 111.14 120.07 11.06 3 18 "[**+ *********-* ****]"
11 . 2 44 ASN C 2 45 MET N 2 45 MET CA 2 45 MET C -153.90 -107.70 -131.22 -133.06 -133.21 . . 0 "[ . 1 . 2]"
12 . 2 45 MET N 2 45 MET CA 2 45 MET C 2 46 ASP N 121.40 164.80 177.78 178.79 177.60 21.79 8 20 [**-****+************]
13 . 2 45 MET C 2 46 ASP N 2 46 ASP CA 2 46 ASP C -138.00 -84.40 -91.96 -103.28 -84.89 . . 0 "[ . 1 . 2]"
14 . 2 46 ASP N 2 46 ASP CA 2 46 ASP C 2 47 LEU N 105.70 154.70 57.14 65.17 62.24 60.09 10 20 [*********+****-*****]
15 . 2 46 ASP C 2 47 LEU N 2 47 LEU CA 2 47 LEU C -177.60 -4.20 -70.29 -76.11 -63.66 . . 0 "[ . 1 . 2]"
16 . 2 47 LEU N 2 47 LEU CA 2 47 LEU C 2 48 THR N 74.80 175.40 -11.88 -14.92 -10.70 89.72 10 20 [*********+*********-]
17 . 2 51 PRO C 2 52 THR N 2 52 THR CA 2 52 THR C -85.60 -45.60 67.06 71.26 69.65 118.44 2 20 [*+-*****************]
18 . 2 52 THR N 2 52 THR CA 2 52 THR C 2 53 GLY N -50.90 5.30 15.18 12.04 12.01 21.73 3 16 "[**+ .*** -***** ****]"
19 . 2 52 THR C 2 53 GLY N 2 53 GLY CA 2 53 GLY C -108.60 -56.60 80.49 85.15 80.34 150.09 10 20 [*********+*-********]
20 . 2 53 GLY N 2 53 GLY CA 2 53 GLY C 2 54 ASN N -33.80 5.60 16.88 7.01 23.41 17.81 6 19 [*-***+***1**********]
21 . 2 54 ASN C 2 55 PHE N 2 55 PHE CA 2 55 PHE C -163.00 -95.20 -67.50 -71.49 -73.63 36.10 2 20 [-+******************]
22 . 2 55 PHE N 2 55 PHE CA 2 55 PHE C 2 56 PRO N 74.20 -179.20 150.67 143.68 156.85 . . 0 "[ . 1 . 2]"
23 . 2 56 PRO N 2 56 PRO CA 2 56 PRO C 2 57 ALA N 126.60 170.40 168.26 164.29 169.53 . . 0 "[ . 1 . 2]"
24 . 2 56 PRO C 2 57 ALA N 2 57 ALA CA 2 57 ALA C -115.40 -67.80 -100.02 -98.09 -99.15 . . 0 "[ . 1 . 2]"
25 . 2 57 ALA N 2 57 ALA CA 2 57 ALA C 2 58 VAL N -49.80 6.20 130.91 115.41 146.56 140.36 15 20 [************-*+*****]
26 . 2 57 ALA C 2 58 VAL N 2 58 VAL CA 2 58 VAL C -166.80 -128.00 -114.42 -109.12 -112.64 34.17 11 15 "[ * ** ****+-**.****2]"
27 . 2 58 VAL N 2 58 VAL CA 2 58 VAL C 2 59 PHE N 124.10 162.50 139.02 131.39 144.15 . . 0 "[ . 1 . 2]"
28 . 2 58 VAL C 2 59 PHE N 2 59 PHE CA 2 59 PHE C -144.50 -102.70 -129.78 -139.56 -120.94 . . 0 "[ . 1 . 2]"
29 . 2 59 PHE N 2 59 PHE CA 2 59 PHE C 2 60 ALA N 126.10 174.50 162.97 157.47 168.79 . . 0 "[ . 1 . 2]"
30 . 2 59 PHE C 2 60 ALA N 2 60 ALA CA 2 60 ALA C -159.80 -98.00 -119.25 -124.61 -114.23 . . 0 "[ . 1 . 2]"
31 . 2 60 ALA N 2 60 ALA CA 2 60 ALA C 2 61 ARG N 130.30 171.90 152.94 151.79 150.80 . . 0 "[ . 1 . 2]"
32 . 2 60 ALA C 2 61 ARG N 2 61 ARG CA 2 61 ARG C -158.20 -110.00 -135.43 -143.27 -129.25 . . 0 "[ . 1 . 2]"
33 . 2 61 ARG N 2 61 ARG CA 2 61 ARG C 2 62 GLU N 131.40 167.00 144.51 143.07 149.66 . . 0 "[ . 1 . 2]"
34 . 2 61 ARG C 2 62 GLU N 2 62 GLU CA 2 62 GLU C -151.00 -91.40 -85.74 -96.97 -73.94 17.46 6 12 "[* **+** * - ** ** 2]"
35 . 2 62 GLU N 2 62 GLU CA 2 62 GLU C 2 63 LYS N 114.20 163.20 -20.15 -17.60 -18.89 151.27 15 20 [**************+****-]
36 . 2 65 HIS C 2 66 ALA N 2 66 ALA CA 2 66 ALA C -132.40 -86.80 -85.59 -86.75 -87.00 15.82 16 5 "[ - . *1* .+ *]"
37 . 2 66 ALA N 2 66 ALA CA 2 66 ALA C 2 67 GLU N 107.20 146.20 174.51 168.32 -174.77 39.03 1 20 [+***********-*******]
38 . 2 66 ALA C 2 67 GLU N 2 67 GLU CA 2 67 GLU C -132.70 -79.10 -81.39 -78.34 -79.34 7.44 20 2 "[ . - 1 . +]"
39 . 2 67 GLU N 2 67 GLU CA 2 67 GLU C 2 68 ASP N 109.10 159.90 157.32 157.29 156.48 7.08 15 1 "[ . 1 + 2]"
40 . 2 67 GLU C 2 68 ASP N 2 68 ASP CA 2 68 ASP C -131.60 -85.20 -86.56 -82.33 -83.62 7.51 16 2 "[ -. 1 .+ 2]"
41 . 2 68 ASP N 2 68 ASP CA 2 68 ASP C 2 69 PHE N 100.30 149.10 119.00 116.96 114.87 . . 0 "[ . 1 . 2]"
42 . 2 68 ASP C 2 69 PHE N 2 69 PHE CA 2 69 PHE C -132.70 -75.90 -94.77 -104.31 -89.91 . . 0 "[ . 1 . 2]"
43 . 2 69 PHE N 2 69 PHE CA 2 69 PHE C 2 70 LEU N 107.10 152.10 131.46 129.15 128.46 . . 0 "[ . 1 . 2]"
44 . 2 69 PHE C 2 70 LEU N 2 70 LEU CA 2 70 LEU C -164.00 -111.00 -63.92 -71.93 -54.45 56.55 9 20 [**-*****+***********]
45 . 2 70 LEU N 2 70 LEU CA 2 70 LEU C 2 71 VAL N 137.90 -174.10 -26.16 -28.13 -29.45 155.76 19 20 [*******-**********+*]
46 . 2 71 VAL C 2 72 ASN N 2 72 ASN CA 2 72 ASN C -76.00 -41.20 -108.41 -126.06 -94.00 50.06 11 20 [*****-****+*********]
47 . 2 72 ASN N 2 72 ASN CA 2 72 ASN C 2 73 THR N -53.10 -11.50 127.76 114.87 141.50 153.00 18 20 [*************-***+**]
48 . 2 72 ASN C 2 73 THR N 2 73 THR CA 2 73 THR C -86.80 -43.40 -140.43 -139.97 -140.91 55.43 5 20 [****+********-******]
49 . 2 73 THR N 2 73 THR CA 2 73 THR C 2 74 THR N -46.10 -8.70 138.61 134.37 151.58 160.28 18 20 [****************-+**]
50 . 2 73 THR C 2 74 THR N 2 74 THR CA 2 74 THR C -111.70 -72.90 -113.96 -112.57 -114.50 16.02 18 4 "[ .* -1 * + 2]"
51 . 2 74 THR N 2 74 THR CA 2 74 THR C 2 75 VAL N -32.60 17.00 145.03 146.87 145.73 132.81 9 20 [********+**********-]
52 . 2 74 THR C 2 75 VAL N 2 75 VAL CA 2 75 VAL C -149.00 -60.80 -113.30 -112.67 -113.01 . . 0 "[ . 1 . 2]"
53 . 2 75 VAL N 2 75 VAL CA 2 75 VAL C 2 76 GLU N 58.60 144.60 113.07 109.44 109.01 . . 0 "[ . 1 . 2]"
54 . 2 76 GLU N 2 76 GLU CA 2 76 GLU C 2 77 GLY N 132.10 174.50 99.69 101.78 100.81 47.03 17 20 [**********-*****+***]
55 . 2 77 GLY C 2 78 ASN N 2 78 ASN CA 2 78 ASN C 69.30 105.10 -126.01 -142.66 -111.14 143.76 17 20 [**********-*****+***]
56 . 2 78 ASN N 2 78 ASN CA 2 78 ASN C 2 79 THR N -26.00 25.40 16.56 24.97 22.07 . . 0 "[ . 1 . 2]"
57 . 2 79 THR C 2 80 LEU N 2 80 LEU CA 2 80 LEU C -129.60 -59.20 -93.25 -96.83 -88.65 . . 0 "[ . 1 . 2]"
58 . 2 80 LEU N 2 80 LEU CA 2 80 LEU C 2 81 ILE N 97.00 172.80 122.37 112.68 128.99 . . 0 "[ . 1 . 2]"
59 . 2 81 ILE N 2 81 ILE CA 2 81 ILE C 2 82 VAL N 126.90 168.50 101.17 99.17 105.32 27.73 20 20 [********-**********+]
60 . 2 81 ILE C 2 82 VAL N 2 82 VAL CA 2 82 VAL C -141.50 -86.30 -86.07 -86.61 -86.94 1.39 4 0 "[ . 1 . 2]"
61 . 2 82 VAL N 2 82 VAL CA 2 82 VAL C 2 83 HIS N 108.30 173.10 120.32 121.33 120.89 . . 0 "[ . 1 . 2]"
62 . 2 82 VAL C 2 83 HIS N 2 83 HIS CA 2 83 HIS C -151.40 -91.80 -81.17 -85.54 -77.84 13.96 13 20 [*****-******+*******]
63 . 2 83 HIS N 2 83 HIS CA 2 83 HIS C 2 84 GLY N 106.20 156.40 100.92 100.83 100.74 6.36 6 18 "[*****+*****-**** **]"
64 . 2 83 HIS C 2 84 GLY N 2 84 GLY CA 2 84 GLY C -156.50 -116.10 121.65 110.41 131.81 93.09 17 20 [************-***+***]
65 . 2 84 GLY N 2 84 GLY CA 2 84 GLY C 2 85 THR N 134.20 175.40 128.16 55.16 142.15 79.04 17 8 "[ .* 1 ** *-+**2]"
66 . 2 84 GLY C 2 85 THR N 2 85 THR CA 2 85 THR C -158.60 -113.40 -89.47 -87.79 -89.28 120.05 17 20 [*******-********+***]
67 . 2 85 THR N 2 85 THR CA 2 85 THR C 2 86 TYR N 132.40 176.20 125.52 114.33 138.90 18.07 17 13 "[-***.* ** ** * + **]"
68 . 2 85 THR C 2 86 TYR N 2 86 TYR CA 2 86 TYR C -179.30 -91.50 -126.77 -120.29 -123.15 . . 0 "[ . 1 . 2]"
69 . 2 86 TYR N 2 86 TYR CA 2 86 TYR C 2 87 PRO N 144.40 179.20 151.45 146.20 155.46 . . 0 "[ . 1 . 2]"
70 . 2 86 TYR C 2 87 PRO N 2 87 PRO CA 2 87 PRO C -126.90 -49.10 -64.52 -67.00 -67.57 . . 0 "[ . 1 . 2]"
71 . 2 87 PRO N 2 87 PRO CA 2 87 PRO C 2 88 PHE N -49.70 12.90 -24.12 -18.16 -20.16 . . 0 "[ . 1 . 2]"
72 . 2 88 PHE C 2 89 LEU N 2 89 LEU CA 2 89 LEU C -72.30 -47.90 -130.22 -132.43 -132.96 62.32 8 20 [*******+-***********]
73 . 2 89 LEU N 2 89 LEU CA 2 89 LEU C 2 90 VAL N -49.60 -13.00 155.32 153.84 151.95 159.44 17 20 [****************+-**]
74 . 2 89 LEU C 2 90 VAL N 2 90 VAL CA 2 90 VAL C -125.60 -76.20 -136.87 -140.27 -131.82 14.67 16 20 [-**************+****]
75 . 2 90 VAL N 2 90 VAL CA 2 90 VAL C 2 91 VAL N -11.40 29.80 123.11 115.20 132.47 102.67 15 20 [**-***********+*****]
76 . 2 90 VAL C 2 91 VAL N 2 91 VAL CA 2 91 VAL C -142.70 -71.50 -109.28 -125.61 -96.58 . . 0 "[ . 1 . 2]"
77 . 2 91 VAL N 2 91 VAL CA 2 91 VAL C 2 92 ARG N 106.20 -172.20 137.01 137.87 137.20 . . 0 "[ . 1 . 2]"
78 . 2 93 HIS C 2 94 GLY N 2 94 GLY CA 2 94 GLY C -160.20 -91.40 61.78 68.20 67.89 143.18 4 20 [*-*+****************]
79 . 2 94 GLY N 2 94 GLY CA 2 94 GLY C 2 95 ASP N 105.30 168.30 -104.63 -111.14 -112.99 98.73 4 20 [-**+****************]
80 . 2 94 GLY C 2 95 ASP N 2 95 ASP CA 2 95 ASP C -91.50 -54.50 -106.51 -109.96 -113.84 26.77 13 17 "[**-*.*******+ *****2]"
81 . 2 95 ASP N 2 95 ASP CA 2 95 ASP C 2 96 ASN N -53.10 -16.70 -1.95 -21.16 22.00 38.70 1 17 "[+***** ****** **-**2]"
82 . 2 96 ASN C 2 97 VAL N 2 97 VAL CA 2 97 VAL C -137.40 -76.40 -141.05 -141.61 -143.45 17.40 18 7 "[- * ** * * + 2]"
83 . 2 97 VAL N 2 97 VAL CA 2 97 VAL C 2 98 VAL N 101.10 151.70 147.50 146.72 142.99 . . 0 "[ . 1 . 2]"
84 . 2 97 VAL C 2 98 VAL N 2 98 VAL CA 2 98 VAL C -140.90 -86.10 -127.21 -122.34 -124.25 . . 0 "[ . 1 . 2]"
85 . 2 98 VAL N 2 98 VAL CA 2 98 VAL C 2 99 GLY N 113.40 165.00 132.34 121.58 142.67 . . 0 "[ . 1 . 2]"
86 . 2 98 VAL C 2 99 GLY N 2 99 GLY CA 2 99 GLY C -158.70 -111.30 -105.04 -113.68 -119.14 18.54 3 13 "[ *+ .****1** *.- ***]"
87 . 2 99 GLY N 2 99 GLY CA 2 99 GLY C 2 100 LEU N 125.80 172.60 132.95 118.24 144.71 7.56 8 2 "[ - . + 1 . 2]"
88 . 2 99 GLY C 2 100 LEU N 2 100 LEU CA 2 100 LEU C -139.10 -85.30 -113.61 -114.00 -115.22 . . 0 "[ . 1 . 2]"
89 . 2 100 LEU N 2 100 LEU CA 2 100 LEU C 2 101 ARG N 89.60 144.40 135.87 125.81 148.58 4.18 1 0 "[ . 1 . 2]"
90 . 2 100 LEU C 2 101 ARG N 2 101 ARG CA 2 101 ARG C -150.50 -94.30 -115.24 -123.61 -135.48 . . 0 "[ . 1 . 2]"
91 . 2 101 ARG N 2 101 ARG CA 2 101 ARG C 2 102 ARG N 85.10 143.90 127.06 140.15 139.62 . . 0 "[ . 1 . 2]"
92 . 2 101 ARG C 2 102 ARG N 2 102 ARG CA 2 102 ARG C 7.00 132.80 -86.63 -94.10 -99.72 106.72 1 20 [+********-**********]
93 . 2 102 ARG N 2 102 ARG CA 2 102 ARG C 2 103 ASN N -175.50 -83.50 123.98 117.20 129.98 67.30 20 20 [******************-+]
94 . 2 103 ASN C 2 104 LYS N 2 104 LYS CA 2 104 LYS C -142.50 -73.90 -76.23 -126.19 -53.71 20.19 20 9 "[* -* * * ** * +]"
95 . 2 104 LYS N 2 104 LYS CA 2 104 LYS C 2 105 GLN N 105.00 155.40 154.66 131.50 176.26 20.86 4 7 "[* *+* - 1 * . * 2]"
96 . 2 104 LYS C 2 105 GLN N 2 105 GLN CA 2 105 GLN C -140.40 -79.60 -84.65 -95.18 -103.41 19.33 15 3 "[ -. 1 + * 2]"
97 . 2 105 GLN N 2 105 GLN CA 2 105 GLN C 2 106 LYS N 102.30 146.90 107.04 98.32 143.22 3.98 2 0 "[ . 1 . 2]"
98 . 2 105 GLN C 2 106 LYS N 2 106 LYS CA 2 106 LYS C -123.80 -83.20 134.58 -102.95 -132.48 159.17 12 17 "[***-*******+***** 2]"
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