NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
491857 |
2hlu   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2hlu
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 68
_TA_constraint_stats_list.Viol_count 1191
_TA_constraint_stats_list.Viol_total 1525102.63
_TA_constraint_stats_list.Viol_max 147.03
_TA_constraint_stats_list.Viol_rms 40.54
_TA_constraint_stats_list.Viol_average_all_restraints 56.07
_TA_constraint_stats_list.Viol_average_violations_only 64.03
_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 3 GLN HE21 1 4 TYR N 1 4 TYR C 1 4 TYR HE2 -140.00 -80.00 -157.46 -174.99 -143.36 34.99 12 18 "[*** *******+*****-*2]"
2 . 1 4 TYR HE2 1 5 ARG N 1 5 ARG C 1 5 ARG HH21 -139.00 -99.00 177.43 162.25 151.15 78.63 1 20 [+**********-********]
3 . 1 16 GLY HA2 1 17 PHE N 1 17 PHE C 1 17 PHE HE2 -104.00 -24.00 -149.31 -166.08 -132.69 62.08 20 20 [*************-*****+]
4 . 1 17 PHE HE2 1 18 ARG N 1 18 ARG C 1 18 ARG HH21 -98.00 -38.00 133.91 97.90 164.32 147.03 18 20 [******-**********+**]
5 . 1 18 ARG HH21 1 19 TYR N 1 19 TYR C 1 19 TYR HE2 -98.00 -38.00 -27.60 119.60 64.36 142.40 11 13 "[** *** **+ ** *-*2]"
6 . 1 19 TYR HE2 1 20 PHE N 1 20 PHE C 1 20 PHE HE2 -97.00 -37.00 -138.40 -129.41 -130.38 140.13 5 20 [****+**************-]
7 . 1 32 GLY HA2 1 33 TRP N 1 33 TRP C 1 33 TRP HZ3 -180.00 -30.00 -85.96 -108.14 -67.73 . . 0 "[ . 1 . 2]"
8 . 1 36 ASN HD21 1 37 ARG N 1 37 ARG C 1 37 ARG HH21 -129.00 -89.00 162.91 121.33 -122.25 109.67 8 19 "[*** ***+-***********]"
9 . 1 38 ASP HB2 1 39 ASP N 1 39 ASP C 1 39 ASP HB2 -111.00 -51.00 167.69 158.81 172.76 90.19 5 20 [****+-**************]
10 . 1 39 ASP HB2 1 40 GLY N 1 40 GLY C 1 40 GLY HA2 0.00 120.00 179.00 170.17 -153.95 86.05 14 20 [************-+******]
11 . 1 49 PRO HD2 1 50 GLU N 1 50 GLU C 1 50 GLU HG2 -92.00 -52.00 -172.58 163.02 -139.80 104.98 19 20 [****-*************+*]
12 . 1 54 GLN HE21 1 55 SER N 1 55 SER C 1 55 SER HB3 -85.00 -45.00 -165.13 133.93 -134.18 141.07 17 20 [****-***********+***]
13 . 1 55 SER HB3 1 56 PHE N 1 56 PHE C 1 56 PHE HE2 -86.00 -46.00 140.10 132.41 167.69 141.59 19 20 [*****-************+*]
14 . 1 77 SER HB3 1 78 ARG N 1 78 ARG C 1 78 ARG HH21 -140.00 -60.00 -162.68 -172.84 174.64 79.12 20 12 "[**-*.****** *. +]"
15 . 1 85 ARG HH21 1 86 PHE N 1 86 PHE C 1 86 PHE HE2 -155.00 -85.00 -170.23 107.40 -114.61 97.60 2 10 "[ + * *-*1 .*****]"
16 . 1 86 PHE HE2 1 87 SER N 1 87 SER C 1 87 SER HB3 -150.00 -90.00 -164.37 -139.98 -158.61 33.67 12 18 "[* **-* ****+********]"
17 . 1 3 GLN N 1 3 GLN C 1 3 GLN HE21 1 4 TYR N 90.00 170.00 -146.01 -145.23 -145.68 48.94 8 20 [*******+*******-****]
18 . 1 4 TYR N 1 4 TYR C 1 4 TYR HE2 1 5 ARG N 86.00 166.00 -145.13 -144.74 -144.91 51.06 15 20 [****-*********+*****]
19 . 1 5 ARG N 1 5 ARG C 1 5 ARG HH21 1 6 ILE N 100.00 140.00 -144.10 -137.80 -139.28 85.84 13 20 [***-********+*******]
20 . 1 9 ASP N 1 9 ASP C 1 9 ASP HB2 1 10 GLY N 115.00 155.00 -142.26 -145.45 -130.62 74.38 14 20 [********-****+******]
21 . 1 11 ARG N 1 11 ARG C 1 11 ARG HH21 1 12 VAL N 80.00 160.00 -145.08 -100.22 -119.02 124.42 19 20 [***-**************+*]
22 . 1 17 PHE N 1 17 PHE C 1 17 PHE HE2 1 18 ARG N -73.00 -13.00 98.71 100.48 100.01 113.89 11 20 [**********+**-******]
23 . 1 18 ARG N 1 18 ARG C 1 18 ARG HH21 1 19 TYR N -58.00 -18.00 94.43 72.42 114.39 132.39 16 20 [********-******+****]
24 . 1 19 TYR N 1 19 TYR C 1 19 TYR HE2 1 20 PHE N -58.00 -18.00 83.75 79.82 79.00 117.74 5 20 [****+************-**]
25 . 1 20 PHE N 1 20 PHE C 1 20 PHE HE2 1 21 VAL N -62.00 -22.00 95.74 66.65 99.82 121.82 20 20 [*************-*****+]
26 . 1 24 GLU N 1 24 GLU C 1 24 GLU HG2 1 25 ALA N -62.00 -22.00 53.32 50.60 43.99 83.42 5 20 [-***+***************]
27 . 1 26 ASP N 1 26 ASP C 1 26 ASP HB2 1 27 LYS N -63.00 -23.00 73.66 72.11 70.69 99.44 5 20 [-***+***************]
28 . 1 33 TRP N 1 33 TRP C 1 33 TRP HZ3 1 34 VAL N 107.00 -173.00 -138.93 -143.14 -135.51 37.49 4 20 [*-*+****************]
29 . 1 36 ASN N 1 36 ASN C 1 36 ASN HD21 1 37 ARG N 87.00 167.00 -149.18 -158.54 -139.70 53.30 20 20 [**-****************+]
30 . 1 37 ARG N 1 37 ARG C 1 37 ARG HH21 1 38 ASP N 128.00 -172.00 -142.50 -151.46 -134.46 37.54 10 20 [*-*******+**********]
31 . 1 39 ASP N 1 39 ASP C 1 39 ASP HB2 1 40 GLY N -32.00 48.00 58.34 51.24 68.98 20.98 5 17 "[****+* **** ******-]"
32 . 1 41 ARG N 1 41 ARG C 1 41 ARG HH21 1 42 VAL N 110.00 180.00 -177.14 151.55 -136.92 43.08 11 10 "[* * .*- *+ *.* * *]"
33 . 1 43 GLU N 1 43 GLU C 1 43 GLU HG2 1 44 ILE N 100.00 160.00 -139.20 -142.33 -136.29 63.71 15 20 [*************-+*****]
34 . 1 47 GLU N 1 47 GLU C 1 47 GLU HG2 1 48 GLY N 115.00 155.00 -137.82 -134.71 -139.39 75.35 19 20 [**************-***+*]
35 . 1 50 GLU N 1 50 GLU C 1 50 GLU HG2 1 51 ASN N -79.00 1.00 97.09 98.68 93.32 100.74 8 20 [***-***+************]
36 . 1 51 ASN N 1 51 ASN C 1 51 ASN HD21 1 52 ALA N -58.00 -18.00 84.73 90.05 89.45 118.06 19 20 [***********-******+*]
37 . 1 54 GLN N 1 54 GLN C 1 54 GLN HE21 1 55 SER N -62.00 -22.00 70.33 28.03 92.88 114.88 6 20 [*****+********-*****]
38 . 1 55 SER N 1 55 SER C 1 55 SER HB3 1 56 PHE N -59.00 -19.00 82.65 83.28 82.93 103.94 11 20 [*****-****+*********]
39 . 1 56 PHE N 1 56 PHE C 1 56 PHE HE2 1 57 VAL N -64.00 -24.00 100.52 99.30 99.12 126.59 7 20 [******+************-]
40 . 1 58 GLU N 1 58 GLU C 1 58 GLU HG2 1 59 ALA N -67.00 -27.00 52.73 59.79 50.71 95.51 5 20 [****+*****-*********]
41 . 1 62 ASN N 1 62 ASN C 1 62 ASN HD21 1 63 GLY N -55.00 -15.00 84.36 91.33 91.09 106.33 2 20 [*+***-**************]
42 . 1 71 ASP N 1 71 ASP C 1 71 ASP HB2 1 72 ILE N 95.00 175.00 -142.44 -137.64 -138.61 48.01 13 20 [************+-******]
43 . 1 73 SER N 1 73 SER C 1 73 SER HB3 1 74 VAL N 100.00 170.00 -146.25 -135.56 -143.24 54.44 2 20 [*+****-*************]
44 . 1 76 GLU N 1 76 GLU C 1 76 GLU HG2 1 77 SER N 110.00 170.00 -139.40 -153.94 -129.77 60.23 16 20 [***********-***+****]
45 . 1 77 SER N 1 77 SER C 1 77 SER HB3 1 78 ARG N 95.00 175.00 -152.68 -162.13 -135.93 49.07 14 20 [*************+-*****]
46 . 1 83 HIS N 1 83 HIS C 1 83 HIS HD2 1 84 HIS N 110.00 170.00 -157.16 -174.03 -141.84 48.16 6 20 [*-***+**************]
47 . 1 86 PHE N 1 86 PHE C 1 86 PHE HE2 1 87 SER N 97.00 157.00 -142.51 -141.42 -142.79 65.52 12 20 [******-****+********]
48 . 1 87 SER N 1 87 SER C 1 87 SER HB3 1 88 ILE N 120.00 180.00 -149.21 -155.62 -140.18 39.82 12 20 [***********+****-***]
49 . 1 4 TYR N 1 4 TYR C 1 4 TYR CB 1 4 TYR CD2 10.00 110.00 83.35 76.05 92.07 . . 0 "[ . 1 . 2]"
50 . 1 9 ASP N 1 9 ASP C 1 9 ASP CB 1 9 ASP OD2 150.00 -150.00 173.88 164.16 -179.08 . . 0 "[ . 1 . 2]"
51 . 1 22 GLN N 1 22 GLN C 1 22 GLN CB 1 22 GLN OE1 150.00 -150.00 -131.68 179.01 -122.10 27.90 8 18 "[* **** +***-********]"
52 . 1 26 ASP N 1 26 ASP C 1 26 ASP CB 1 26 ASP OD2 150.00 -150.00 169.25 165.86 171.48 . . 0 "[ . 1 . 2]"
53 . 1 27 LYS N 1 27 LYS C 1 27 LYS CB 1 27 LYS CE 20.00 100.00 121.11 116.61 130.24 30.24 1 20 [+*-*****************]
54 . 1 30 LEU N 1 30 LEU C 1 30 LEU CB 1 30 LEU CD2 -80.00 -40.00 -80.93 -77.10 -78.74 5.90 9 3 "[ . +* . - 2]"
55 . 1 35 LYS N 1 35 LYS C 1 35 LYS CB 1 35 LYS CE 30.00 90.00 116.80 103.64 150.12 60.12 4 20 [***+***********-****]
56 . 1 61 LYS N 1 61 LYS C 1 61 LYS CB 1 61 LYS CE 30.00 90.00 120.63 94.83 150.59 60.59 11 19 [*-********+********2]
57 . 1 66 PHE N 1 66 PHE C 1 66 PHE CB 1 66 PHE CD2 -90.00 -30.00 25.88 5.88 36.65 66.65 1 20 [+***********-*******]
58 . 1 70 THR N 1 70 THR C 1 70 THR CB 1 70 THR HG1 30.00 90.00 109.68 101.22 112.98 22.98 19 20 [*************-****+*]
59 . 1 75 THR N 1 75 THR C 1 75 THR CB 1 75 THR HG1 -90.00 -30.00 15.59 4.12 20.10 50.10 4 20 [***+***********-****]
60 . 1 12 VAL N 1 12 VAL C 1 12 VAL CB 1 12 VAL CG2 -90.00 -30.00 88.79 90.28 88.00 124.73 5 20 [****+************-**]
61 . 1 15 VAL N 1 15 VAL C 1 15 VAL CB 1 15 VAL CG2 -90.00 -30.00 85.25 84.10 82.58 118.62 17 20 [****************+**-]
62 . 1 57 VAL N 1 57 VAL C 1 57 VAL CB 1 57 VAL CG2 150.00 -150.00 -18.90 -13.60 -15.45 136.51 2 20 [*+***************-**]
63 . 1 60 VAL N 1 60 VAL C 1 60 VAL CB 1 60 VAL CG2 150.00 -150.00 -61.88 -56.23 -58.30 93.77 2 20 [*+*****************-]
64 . 1 3 GLN N 1 3 GLN C 1 3 GLN CB 1 3 GLN OE1 150.00 -150.00 145.77 128.25 -152.87 21.75 6 11 "[** *.+**** .-* *]"
65 . 1 11 ARG N 1 11 ARG C 1 11 ARG CB 1 11 ARG NE 150.00 -150.00 172.79 -107.59 -141.31 42.41 2 3 "[-+ . 1 .* 2]"
66 . 1 85 ARG N 1 85 ARG C 1 85 ARG CB 1 85 ARG NE 30.00 90.00 120.14 55.63 148.64 58.64 14 16 "[****** ****+* -***]"
67 . 1 86 PHE N 1 86 PHE C 1 86 PHE CB 1 86 PHE CD2 150.00 -150.00 -164.23 -109.48 -164.15 41.02 2 2 "[ + . - 1 . 2]"
68 . 1 1 MET N 1 1 MET CB 1 1 MET SD 1 1 MET H1 -90.00 -30.00 8.42 -11.30 29.89 59.89 14 20 [*********-***+******]
stop_
save_
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