NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
405348 |
1x5i   |
11112 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1x5i
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 81
_TA_constraint_stats_list.Viol_count 55
_TA_constraint_stats_list.Viol_total 299.31
_TA_constraint_stats_list.Viol_max 1.47
_TA_constraint_stats_list.Viol_rms 0.07
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.27
_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 33 SER C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -157.00 -97.00 -151.14 -153.58 -153.61 . . 0 "[ . 1 . 2]"
2 PSI 1 34 LEU N 1 34 LEU CA 1 34 LEU C 1 35 HIS N 93.00 153.00 116.70 119.53 117.88 . . 0 "[ . 1 . 2]"
3 PHI 1 34 LEU C 1 35 HIS N 1 35 HIS CA 1 35 HIS C -144.00 -84.00 -104.37 -106.28 -107.34 . . 0 "[ . 1 . 2]"
4 PSI 1 35 HIS N 1 35 HIS CA 1 35 HIS C 1 36 VAL N 112.00 172.00 145.88 146.05 144.83 . . 0 "[ . 1 . 2]"
5 PHI 1 35 HIS C 1 36 VAL N 1 36 VAL CA 1 36 VAL C -156.00 -96.00 -137.25 -151.81 -128.16 . . 0 "[ . 1 . 2]"
6 PSI 1 36 VAL N 1 36 VAL CA 1 36 VAL C 1 37 ARG N 117.00 177.00 138.77 125.03 161.10 . . 0 "[ . 1 . 2]"
7 PHI 1 36 VAL C 1 37 ARG N 1 37 ARG CA 1 37 ARG C -153.00 -93.00 -121.92 -140.05 -109.27 . . 0 "[ . 1 . 2]"
8 PSI 1 37 ARG N 1 37 ARG CA 1 37 ARG C 1 38 PRO N 108.00 168.00 108.94 108.71 107.97 1.47 8 0 "[ . 1 . 2]"
9 PSI 1 38 PRO N 1 38 PRO CA 1 38 PRO C 1 39 LEU N 100.00 160.00 124.74 114.81 129.83 . . 0 "[ . 1 . 2]"
10 PHI 1 38 PRO C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -123.00 -63.00 -118.54 -121.93 -122.18 0.35 7 0 "[ . 1 . 2]"
11 PSI 1 39 LEU N 1 39 LEU CA 1 39 LEU C 1 40 VAL N 94.00 154.00 154.45 154.52 154.47 0.90 9 0 "[ . 1 . 2]"
12 PHI 1 41 THR C 1 42 SER N 1 42 SER CA 1 42 SER C -155.00 -95.00 -147.76 -151.75 -120.28 . . 0 "[ . 1 . 2]"
13 PSI 1 42 SER N 1 42 SER CA 1 42 SER C 1 43 ILE N 122.00 -178.00 -179.13 -178.40 -178.76 0.20 5 0 "[ . 1 . 2]"
14 PHI 1 42 SER C 1 43 ILE N 1 43 ILE CA 1 43 ILE C -162.00 -102.00 -159.34 -159.25 -159.54 . . 0 "[ . 1 . 2]"
15 PSI 1 43 ILE N 1 43 ILE CA 1 43 ILE C 1 44 VAL N 95.00 155.00 108.56 105.01 118.98 . . 0 "[ . 1 . 2]"
16 PHI 1 43 ILE C 1 44 VAL N 1 44 VAL CA 1 44 VAL C -126.00 -66.00 -78.24 -79.36 -81.72 . . 0 "[ . 1 . 2]"
17 PSI 1 44 VAL N 1 44 VAL CA 1 44 VAL C 1 45 VAL N 89.00 149.00 100.04 91.75 118.55 . . 0 "[ . 1 . 2]"
18 PHI 1 44 VAL C 1 45 VAL N 1 45 VAL CA 1 45 VAL C -142.00 -82.00 -91.30 -85.07 -86.02 . . 0 "[ . 1 . 2]"
19 PSI 1 45 VAL N 1 45 VAL CA 1 45 VAL C 1 46 SER N 100.00 160.00 101.70 99.95 109.61 0.05 8 0 "[ . 1 . 2]"
20 PHI 1 45 VAL C 1 46 SER N 1 46 SER CA 1 46 SER C -146.00 -86.00 -106.54 -103.99 -104.82 . . 0 "[ . 1 . 2]"
21 PSI 1 46 SER N 1 46 SER CA 1 46 SER C 1 47 TRP N 116.00 176.00 128.40 126.38 125.69 . . 0 "[ . 1 . 2]"
22 PHI 1 54 ASN C 1 55 ILE N 1 55 ILE CA 1 55 ILE C -126.00 -66.00 -76.32 -69.50 -71.70 . . 0 "[ . 1 . 2]"
23 PSI 1 55 ILE N 1 55 ILE CA 1 55 ILE C 1 56 VAL N 115.00 175.00 131.45 131.01 128.23 . . 0 "[ . 1 . 2]"
24 PHI 1 55 ILE C 1 56 VAL N 1 56 VAL CA 1 56 VAL C -106.00 -46.00 -72.69 -67.19 -67.98 . . 0 "[ . 1 . 2]"
25 PSI 1 56 VAL N 1 56 VAL CA 1 56 VAL C 1 57 VAL N 100.00 160.00 127.81 126.56 118.41 . . 0 "[ . 1 . 2]"
26 PHI 1 59 GLY C 1 60 TYR N 1 60 TYR CA 1 60 TYR C -160.00 -100.00 -131.71 -146.84 -122.73 . . 0 "[ . 1 . 2]"
27 PSI 1 60 TYR N 1 60 TYR CA 1 60 TYR C 1 61 ALA N 118.00 178.00 159.98 141.80 174.09 . . 0 "[ . 1 . 2]"
28 PHI 1 60 TYR C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -148.00 -88.00 -118.21 -113.09 -115.07 . . 0 "[ . 1 . 2]"
29 PSI 1 61 ALA N 1 61 ALA CA 1 61 ALA C 1 62 ILE N 86.00 146.00 124.25 107.43 142.45 . . 0 "[ . 1 . 2]"
30 PHI 1 61 ALA C 1 62 ILE N 1 62 ILE CA 1 62 ILE C -147.00 -87.00 -104.80 -114.13 -117.94 . . 0 "[ . 1 . 2]"
31 PSI 1 62 ILE N 1 62 ILE CA 1 62 ILE C 1 63 GLY N 99.00 159.00 128.35 120.96 116.52 . . 0 "[ . 1 . 2]"
32 PHI 1 62 ILE C 1 63 GLY N 1 63 GLY CA 1 63 GLY C -152.00 -92.00 -122.05 -145.94 -100.55 . . 0 "[ . 1 . 2]"
33 PSI 1 63 GLY N 1 63 GLY CA 1 63 GLY C 1 64 TYR N 119.00 179.00 129.35 137.37 134.06 . . 0 "[ . 1 . 2]"
34 PHI 1 63 GLY C 1 64 TYR N 1 64 TYR CA 1 64 TYR C -148.00 -88.00 -133.00 -147.95 -116.00 . . 0 "[ . 1 . 2]"
35 PSI 1 64 TYR N 1 64 TYR CA 1 64 TYR C 1 65 GLY N 120.00 180.00 158.72 144.59 172.04 . . 0 "[ . 1 . 2]"
36 PHI 1 71 ALA C 1 72 GLN N 1 72 GLN CA 1 72 GLN C -155.00 -95.00 -139.21 -149.88 -131.47 . . 0 "[ . 1 . 2]"
37 PSI 1 72 GLN N 1 72 GLN CA 1 72 GLN C 1 73 THR N 124.00 -176.00 154.39 155.77 154.11 . . 0 "[ . 1 . 2]"
38 PHI 1 72 GLN C 1 73 THR N 1 73 THR CA 1 73 THR C -143.00 -83.00 -137.72 -142.92 -120.06 . . 0 "[ . 1 . 2]"
39 PSI 1 73 THR N 1 73 THR CA 1 73 THR C 1 74 ILE N 93.00 153.00 133.46 123.96 153.05 0.05 10 0 "[ . 1 . 2]"
40 PHI 1 73 THR C 1 74 ILE N 1 74 ILE CA 1 74 ILE C -149.00 -89.00 -123.69 -123.95 -125.69 . . 0 "[ . 1 . 2]"
41 PSI 1 74 ILE N 1 74 ILE CA 1 74 ILE C 1 75 LYS N 108.00 168.00 115.87 107.93 136.64 0.07 19 0 "[ . 1 . 2]"
42 PHI 1 74 ILE C 1 75 LYS N 1 75 LYS CA 1 75 LYS C -128.00 -68.00 -102.99 -103.98 -107.98 . . 0 "[ . 1 . 2]"
43 PSI 1 75 LYS N 1 75 LYS CA 1 75 LYS C 1 76 VAL N 109.00 169.00 124.70 111.74 138.50 . . 0 "[ . 1 . 2]"
44 PHI 1 81 ARG C 1 82 TYR N 1 82 TYR CA 1 82 TYR C -159.00 -99.00 -148.67 -157.79 -142.64 . . 0 "[ . 1 . 2]"
45 PSI 1 82 TYR N 1 82 TYR CA 1 82 TYR C 1 83 TYR N 129.00 -171.00 166.55 162.30 160.44 . . 0 "[ . 1 . 2]"
46 PHI 1 82 TYR C 1 83 TYR N 1 83 TYR CA 1 83 TYR C -142.00 -82.00 -138.11 -142.06 -126.80 0.06 8 0 "[ . 1 . 2]"
47 PSI 1 83 TYR N 1 83 TYR CA 1 83 TYR C 1 84 THR N 89.00 149.00 134.67 140.57 137.82 . . 0 "[ . 1 . 2]"
48 PHI 1 83 TYR C 1 84 THR N 1 84 THR CA 1 84 THR C -121.00 -61.00 -99.66 -110.64 -90.91 . . 0 "[ . 1 . 2]"
49 PSI 1 84 THR N 1 84 THR CA 1 84 THR C 1 85 ILE N 90.00 150.00 102.30 94.22 93.58 . . 0 "[ . 1 . 2]"
50 PHI 1 92 SER C 1 93 HIS N 1 93 HIS CA 1 93 HIS C -139.00 -79.00 -84.65 -99.84 -78.47 0.53 18 0 "[ . 1 . 2]"
51 PSI 1 93 HIS N 1 93 HIS CA 1 93 HIS C 1 94 TYR N 90.00 150.00 129.40 117.59 112.23 . . 0 "[ . 1 . 2]"
52 PHI 1 93 HIS C 1 94 TYR N 1 94 TYR CA 1 94 TYR C -136.00 -76.00 -122.62 -131.26 -102.09 . . 0 "[ . 1 . 2]"
53 PSI 1 94 TYR N 1 94 TYR CA 1 94 TYR C 1 95 VAL N 107.00 167.00 132.34 118.10 151.06 . . 0 "[ . 1 . 2]"
54 PHI 1 94 TYR C 1 95 VAL N 1 95 VAL CA 1 95 VAL C -138.00 -78.00 -96.06 -85.71 -86.74 . . 0 "[ . 1 . 2]"
55 PSI 1 95 VAL N 1 95 VAL CA 1 95 VAL C 1 96 ILE N 102.00 162.00 109.83 106.62 105.00 0.13 18 0 "[ . 1 . 2]"
56 PHI 1 95 VAL C 1 96 ILE N 1 96 ILE CA 1 96 ILE C -149.00 -89.00 -97.97 -112.98 -90.23 . . 0 "[ . 1 . 2]"
57 PSI 1 96 ILE N 1 96 ILE CA 1 96 ILE C 1 97 THR N 113.00 173.00 137.66 135.30 133.13 . . 0 "[ . 1 . 2]"
58 PHI 1 96 ILE C 1 97 THR N 1 97 THR CA 1 97 THR C -155.00 -95.00 -132.55 -140.64 -123.63 . . 0 "[ . 1 . 2]"
59 PSI 1 97 THR N 1 97 THR CA 1 97 THR C 1 98 LEU N 112.00 172.00 147.85 120.33 162.95 . . 0 "[ . 1 . 2]"
60 PHI 1 97 THR C 1 98 LEU N 1 98 LEU CA 1 98 LEU C -151.00 -91.00 -138.13 -139.27 -142.98 . . 0 "[ . 1 . 2]"
61 PSI 1 98 LEU N 1 98 LEU CA 1 98 LEU C 1 99 LYS N 104.00 164.00 136.10 132.15 131.21 . . 0 "[ . 1 . 2]"
62 PHI 1 98 LEU C 1 99 LYS N 1 99 LYS CA 1 99 LYS C -152.00 -92.00 -141.64 -136.53 -137.48 . . 0 "[ . 1 . 2]"
63 PSI 1 99 LYS N 1 99 LYS CA 1 99 LYS C 1 100 ALA N 112.00 172.00 135.48 127.26 148.61 . . 0 "[ . 1 . 2]"
64 PHI 1 99 LYS C 1 100 ALA N 1 100 ALA CA 1 100 ALA C -135.00 -75.00 -85.34 -85.71 -87.35 . . 0 "[ . 1 . 2]"
65 PSI 1 100 ALA N 1 100 ALA CA 1 100 ALA C 1 101 PHE N 111.00 171.00 130.25 120.99 147.84 . . 0 "[ . 1 . 2]"
66 PHI 1 100 ALA C 1 101 PHE N 1 101 PHE CA 1 101 PHE C -166.00 -106.00 -132.47 -127.67 -130.95 . . 0 "[ . 1 . 2]"
67 PSI 1 101 PHE N 1 101 PHE CA 1 101 PHE C 1 102 ASN N 118.00 178.00 151.89 162.67 154.46 . . 0 "[ . 1 . 2]"
68 PHI 1 102 ASN C 1 103 ASN N 1 103 ASN CA 1 103 ASN C -100.00 -40.00 -49.64 -52.80 -53.39 . . 0 "[ . 1 . 2]"
69 PSI 1 103 ASN N 1 103 ASN CA 1 103 ASN C 1 104 VAL N -61.00 -1.00 -32.37 -43.88 -14.48 . . 0 "[ . 1 . 2]"
70 PHI 1 103 ASN C 1 104 VAL N 1 104 VAL CA 1 104 VAL C -106.00 -46.00 -72.13 -65.95 -68.65 . . 0 "[ . 1 . 2]"
71 PSI 1 104 VAL N 1 104 VAL CA 1 104 VAL C 1 105 GLY N -50.00 10.00 -48.28 -50.11 -41.60 0.11 11 0 "[ . 1 . 2]"
72 PHI 1 109 PRO C 1 110 LEU N 1 110 LEU CA 1 110 LEU C -169.00 -109.00 -112.67 -131.22 -108.75 0.25 4 0 "[ . 1 . 2]"
73 PSI 1 110 LEU N 1 110 LEU CA 1 110 LEU C 1 111 TYR N 122.00 -178.00 168.68 174.40 171.66 0.03 19 0 "[ . 1 . 2]"
74 PHI 1 110 LEU C 1 111 TYR N 1 111 TYR CA 1 111 TYR C -147.00 -87.00 -126.92 -141.37 -108.86 . . 0 "[ . 1 . 2]"
75 PSI 1 111 TYR N 1 111 TYR CA 1 111 TYR C 1 112 GLU N 105.00 165.00 123.27 108.15 134.41 . . 0 "[ . 1 . 2]"
76 PHI 1 111 TYR C 1 112 GLU N 1 112 GLU CA 1 112 GLU C -170.00 -110.00 -132.48 -129.86 -131.18 . . 0 "[ . 1 . 2]"
77 PSI 1 112 GLU N 1 112 GLU CA 1 112 GLU C 1 113 SER N 127.00 -173.00 175.79 167.42 -177.62 . . 0 "[ . 1 . 2]"
78 PHI 1 112 GLU C 1 113 SER N 1 113 SER CA 1 113 SER C -142.00 -82.00 -140.33 -140.97 -141.46 0.26 14 0 "[ . 1 . 2]"
79 PSI 1 113 SER N 1 113 SER CA 1 113 SER C 1 114 ALA N 108.00 168.00 139.63 133.78 150.00 . . 0 "[ . 1 . 2]"
80 PHI 1 113 SER C 1 114 ALA N 1 114 ALA CA 1 114 ALA C -174.00 -114.00 -153.27 -147.01 -148.89 . . 0 "[ . 1 . 2]"
81 PSI 1 114 ALA N 1 114 ALA CA 1 114 ALA C 1 115 VAL N 111.00 171.00 116.42 113.93 112.16 . . 0 "[ . 1 . 2]"
stop_
save_
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