NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388529 |
1n5g   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1n5g
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 6
_TA_constraint_stats_list.Viol_count 136
_TA_constraint_stats_list.Viol_total 135805.95
_TA_constraint_stats_list.Viol_max 68.87
_TA_constraint_stats_list.Viol_rms 22.00
_TA_constraint_stats_list.Viol_average_all_restraints 26.91
_TA_constraint_stats_list.Viol_average_violations_only 34.43
_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 LEU H 1 2 LEU N 1 2 LEU CA 1 2 LEU HA 158.40 -158.40 -161.21 176.69 -144.93 13.47 11 6 "[ * *- 1+ . 2* *. ]"
2 . 1 3 ILE H 1 3 ILE N 1 3 ILE CA 1 3 ILE HA 142.80 178.30 -151.14 168.28 -136.85 44.85 15 28 "[**************+******- ******]"
3 . 1 27 CYS H 1 27 CYS N 1 27 CYS CA 1 27 CYS HA 158.40 -158.40 172.30 176.27 170.01 9.07 11 3 "[ . 1+ * 2 - . ]"
4 . 1 30 CYS H 1 30 CYS N 1 30 CYS CA 1 30 CYS HA 137.10 165.80 -151.36 -177.99 -125.33 68.87 5 29 [****+**-*********************]
5 . 1 32 LYS H 1 32 LYS N 1 32 LYS CA 1 32 LYS HA 137.10 165.80 -143.64 -170.43 -130.25 63.95 9 29 [********+**-*****************]
6 . 1 38 GLU H 1 38 GLU N 1 38 GLU CA 1 38 GLU HA 140.30 171.50 -155.68 135.92 -131.33 57.17 21 25 "[*******-*1 *******+********]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 37
_TA_constraint_stats_list.Viol_count 508
_TA_constraint_stats_list.Viol_total 64799.36
_TA_constraint_stats_list.Viol_max 21.57
_TA_constraint_stats_list.Viol_rms 3.14
_TA_constraint_stats_list.Viol_average_all_restraints 2.08
_TA_constraint_stats_list.Viol_average_violations_only 4.40
_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 1 TRP CA 1 1 TRP C 1 2 LEU N 1 2 LEU CA 170.00 -170.00 175.12 167.88 167.77 21.57 9 7 "[ . * +1 * .* 2 *- . * ]"
2 . 1 2 LEU CA 1 2 LEU C 1 3 ILE N 1 3 ILE CA 170.00 -170.00 167.11 165.23 163.41 13.19 6 9 "[* * .+ 1* *. 2 - .** *]"
3 . 1 3 ILE CA 1 3 ILE C 1 4 CYS N 1 4 CYS CA 170.00 -170.00 173.32 176.52 175.22 7.23 8 5 "[ . + - *. * 2 . * ]"
4 . 1 4 CYS CA 1 4 CYS C 1 5 GLU N 1 5 GLU CA 170.00 -170.00 -171.97 -166.77 -167.63 6.52 12 1 "[ . 1 + . 2 . ]"
5 . 1 5 GLU CA 1 5 GLU C 1 6 GLU N 1 6 GLU CA 170.00 -170.00 -175.18 175.27 -163.31 6.69 8 2 "[ . + 1 . 2 . - ]"
6 . 1 6 GLU CA 1 6 GLU C 1 7 PRO N 1 7 PRO CA 170.00 -170.00 178.35 169.60 -174.09 0.40 26 0 "[ . 1 . 2 . ]"
7 . 1 7 PRO CA 1 7 PRO C 1 8 THR N 1 8 THR CA 170.00 -170.00 -171.94 -166.86 -169.72 8.60 2 5 "[ + - 1 ** 2 . * ]"
8 . 1 8 THR CA 1 8 THR C 1 9 CYS N 1 9 CYS CA 170.00 -170.00 177.67 178.03 175.59 7.47 6 1 "[ .+ 1 . 2 . ]"
9 . 1 9 CYS CA 1 9 CYS C 1 10 ARG N 1 10 ARG CA 170.00 -170.00 167.25 159.57 175.61 10.43 14 8 "[ * *- 1 +* ** .* ]"
10 . 1 10 ARG CA 1 10 ARG C 1 11 ASN N 1 11 ASN CA 170.00 -170.00 166.79 153.99 174.24 16.01 15 9 "[** . 1 *+- ** * . *]"
11 . 1 11 ASN CA 1 11 ASN C 1 12 ARG N 1 12 ARG CA 170.00 -170.00 168.44 167.98 166.60 7.67 27 7 "[ * *-*1 . 2 .*+* ]"
12 . 1 12 ARG CA 1 12 ARG C 1 13 THR N 1 13 THR CA 170.00 -170.00 169.58 -179.55 179.08 14.67 4 7 "[* +* ** 1 - . 2 . *]"
13 . 1 13 THR CA 1 13 THR C 1 14 ARG N 1 14 ARG CA 170.00 -170.00 164.59 164.35 163.43 11.68 16 15 "[* - ** *** **.+ **** . *]"
14 . 1 14 ARG CA 1 14 ARG C 1 15 HIS N 1 15 HIS CA 170.00 -170.00 166.59 157.67 176.88 12.33 2 10 "[*+* .- **1 * . * 2 . **]"
15 . 1 15 HIS CA 1 15 HIS C 1 16 LEU N 1 16 LEU CA 170.00 -170.00 -173.22 -170.42 -172.23 14.20 26 2 "[ . 1 . 2 - .+ ]"
16 . 1 16 LEU CA 1 16 LEU C 1 17 PRO N 1 17 PRO CA 170.00 -170.00 165.51 162.96 161.77 16.96 5 14 "[* *+** 1** .* * 2 * **- *]"
17 . 1 17 PRO CA 1 17 PRO C 1 18 LEU N 1 18 LEU CA 170.00 -170.00 170.65 169.64 168.28 11.07 14 6 "[ **- 1 +* * 2 . ]"
18 . 1 18 LEU CA 1 18 LEU C 1 19 GLN N 1 19 GLN CA 170.00 -170.00 172.94 163.38 -177.09 6.62 9 3 "[ . +1* .- 2 . ]"
19 . 1 19 GLN CA 1 19 GLN C 1 20 PHE N 1 20 PHE CA 170.00 -170.00 169.14 167.94 166.93 9.22 22 4 "[ . 1 .* 2-+ * ]"
20 . 1 20 PHE CA 1 20 PHE C 1 21 SER N 1 21 SER CA 170.00 -170.00 168.93 171.29 169.80 11.91 22 5 "[ *. - . 2 +* . * ]"
21 . 1 21 SER CA 1 21 SER C 1 22 ARG N 1 22 ARG CA 170.00 -170.00 171.71 170.32 169.02 8.31 15 4 "[ . - 1 + * 2 . * ]"
22 . 1 22 ARG CA 1 22 ARG C 1 23 THR N 1 23 THR CA 170.00 -170.00 169.08 169.81 168.93 10.13 6 8 "[ .+-* 1 **. *2 *. * ]"
23 . 1 23 THR CA 1 23 THR C 1 24 GLY N 1 24 GLY CA 170.00 -170.00 -178.61 171.63 169.48 8.01 15 1 "[ . 1 + 2 . ]"
24 . 1 24 GLY CA 1 24 GLY C 1 25 PRO N 1 25 PRO CA 170.00 -170.00 -178.73 -166.88 -170.87 8.79 10 2 "[ - . + . 2 . ]"
25 . 1 25 PRO CA 1 25 PRO C 1 26 LEU N 1 26 LEU CA 170.00 -170.00 -178.05 -172.23 -173.71 5.82 2 1 "[ + . 1 . 2 . ]"
26 . 1 26 LEU CA 1 26 LEU C 1 27 CYS N 1 27 CYS CA 170.00 -170.00 179.94 -175.59 -176.24 4.91 7 0 "[ . 1 . 2 . ]"
27 . 1 27 CYS CA 1 27 CYS C 1 28 PRO N 1 28 PRO CA 170.00 -170.00 -174.61 166.41 -158.65 11.35 15 5 "[ . 1* +** 2 . - ]"
28 . 1 28 PRO CA 1 28 PRO C 1 29 ALA N 1 29 ALA CA 170.00 -170.00 -177.72 165.65 -156.73 13.27 19 2 "[ . 1 . +- . ]"
29 . 1 29 ALA CA 1 29 ALA C 1 30 CYS N 1 30 CYS CA 170.00 -170.00 176.91 -169.10 -169.95 6.67 22 2 "[ . 1 . - 2 + . ]"
30 . 1 30 CYS CA 1 30 CYS C 1 31 MET N 1 31 MET CA 170.00 -170.00 175.32 161.15 -161.21 8.85 21 2 "[ . 1 . 2+ . - ]"
31 . 1 31 MET CA 1 31 MET C 1 32 LYS N 1 32 LYS CA 170.00 -170.00 174.98 171.72 169.18 7.64 14 1 "[ . 1 +. 2 . ]"
32 . 1 32 LYS CA 1 32 LYS C 1 33 ALA N 1 33 ALA CA 170.00 -170.00 170.37 160.83 -175.36 9.17 27 3 "[ . 1 .* - . + ]"
33 . 1 33 ALA CA 1 33 ALA C 1 34 THR N 1 34 THR CA 170.00 -170.00 169.52 159.17 -171.78 10.83 6 4 "[ - *+ 1 . 2 . * ]"
34 . 1 34 THR CA 1 34 THR C 1 35 LEU N 1 35 LEU CA 170.00 -170.00 174.04 163.11 -168.66 6.89 21 2 "[ - 1 . 2+ . ]"
35 . 1 35 LEU CA 1 35 LEU C 1 36 GLN N 1 36 GLN CA 170.00 -170.00 172.41 169.11 167.26 11.58 4 7 "[* -+. 1 * .* * 2 . *]"
36 . 1 36 GLN CA 1 36 GLN C 1 37 PRO N 1 37 PRO CA 170.00 -170.00 169.76 158.76 -175.05 11.24 2 8 "[*+* *- * * . 2 . *]"
37 . 1 37 PRO CA 1 37 PRO C 1 38 GLU N 1 38 GLU CA 170.00 -170.00 174.90 156.92 -166.28 13.08 12 6 "[ . **+**.- 2 . ]"
stop_
save_
save_distance_constraint_statistics_3
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 34
_TA_constraint_stats_list.Viol_count 472
_TA_constraint_stats_list.Viol_total 73946.72
_TA_constraint_stats_list.Viol_max 19.39
_TA_constraint_stats_list.Viol_rms 3.91
_TA_constraint_stats_list.Viol_average_all_restraints 2.59
_TA_constraint_stats_list.Viol_average_violations_only 5.40
_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 3 ILE C 1 4 CYS N 1 4 CYS CA 1 4 CYS C -70.00 -50.00 -68.96 -82.25 -50.75 12.25 12 6 "[ .- *1 + ** 2 * . ]"
2 . 1 5 GLU C 1 6 GLU N 1 6 GLU CA 1 6 GLU C -70.00 -50.00 -66.93 -80.70 -54.91 10.70 5 4 "[ * *+- 1 . 2 . ]"
3 . 1 6 GLU C 1 7 PRO N 1 7 PRO CA 1 7 PRO C -70.00 -50.00 -71.88 -83.79 -56.17 13.79 21 8 "[ . *1 * .-** 2+** . ]"
4 . 1 7 PRO C 1 8 THR N 1 8 THR CA 1 8 THR C -70.00 -50.00 -69.69 -80.15 -52.82 10.15 26 5 "[ * ** 1 . 2 - .+ ]"
5 . 1 8 THR C 1 9 CYS N 1 9 CYS CA 1 9 CYS C -70.00 -50.00 -66.16 -69.99 -71.39 7.20 16 1 "[ . 1 .+ 2 . ]"
6 . 1 9 CYS C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -70.00 -50.00 -59.35 -59.18 -60.16 1.21 22 0 "[ . 1 . 2 . ]"
7 . 1 10 ARG C 1 11 ASN N 1 11 ASN CA 1 11 ASN C -70.00 -50.00 -60.63 -61.41 -62.63 5.91 22 1 "[ . 1 . 2 + . ]"
8 . 1 11 ASN C 1 12 ARG N 1 12 ARG CA 1 12 ARG C -70.00 -50.00 -60.06 -58.48 -60.98 2.76 8 0 "[ . 1 . 2 . ]"
9 . 1 12 ARG C 1 13 THR N 1 13 THR CA 1 13 THR C -70.00 -50.00 -56.49 -64.68 -40.89 9.11 24 1 "[ . 1 . 2 +. ]"
10 . 1 13 THR C 1 14 ARG N 1 14 ARG CA 1 14 ARG C -70.00 -50.00 -60.73 -64.10 -65.19 4.17 13 0 "[ . 1 . 2 . ]"
11 . 1 15 HIS C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -70.00 -50.00 -53.39 -70.57 -42.43 7.57 21 4 "[ . 1 ** -2+ . ]"
12 . 1 16 LEU C 1 17 PRO N 1 17 PRO CA 1 17 PRO C -70.00 -50.00 -54.08 -73.19 -40.72 9.28 19 3 "[ . 1 . +2 - . * ]"
13 . 1 32 LYS C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -70.00 -50.00 -62.17 -83.14 -48.70 13.14 8 1 "[ . + 1 . 2 . ]"
14 . 1 33 ALA C 1 34 THR N 1 34 THR CA 1 34 THR C -70.00 -50.00 -54.94 -48.15 -48.92 17.39 23 4 "[ . 1 . 2 +-* * ]"
15 . 1 34 THR C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -70.00 -50.00 -59.52 -61.02 -64.21 5.76 15 1 "[ . 1 + 2 . ]"
16 . 1 35 LEU C 1 36 GLN N 1 36 GLN CA 1 36 GLN C -70.00 -50.00 -62.44 -78.72 -39.17 10.83 4 2 "[ +. 1 - 2 . ]"
17 . 1 36 GLN C 1 37 PRO N 1 37 PRO CA 1 37 PRO C -70.00 -50.00 -64.14 -77.52 -45.13 7.52 22 1 "[ . 1 . 2 + . ]"
18 . 1 4 CYS N 1 4 CYS CA 1 4 CYS C 1 5 GLU N -60.00 -40.00 -62.19 -63.78 -65.39 15.84 4 10 "[* *+.* 1* * . * 2 - . * *]"
19 . 1 6 GLU N 1 6 GLU CA 1 6 GLU C 1 7 PRO N -60.00 -40.00 -59.15 -66.28 -68.19 11.38 20 6 "[* * . *1- . + . *]"
20 . 1 7 PRO N 1 7 PRO CA 1 7 PRO C 1 8 THR N -60.00 -40.00 -57.32 -55.59 -56.82 7.28 4 3 "[ +.* 1 - . 2 . ]"
21 . 1 8 THR N 1 8 THR CA 1 8 THR C 1 9 CYS N -60.00 -40.00 -48.30 -63.70 -36.84 3.70 24 0 "[ . 1 . 2 . ]"
22 . 1 9 CYS N 1 9 CYS CA 1 9 CYS C 1 10 ARG N -60.00 -40.00 -37.08 -50.95 -27.67 12.33 8 11 "[** *. +*1 - . 2 ** ** *]"
23 . 1 10 ARG N 1 10 ARG CA 1 10 ARG C 1 11 ASN N -60.00 -40.00 -44.69 -61.94 -32.92 7.08 18 2 "[ . 1 - . + 2 . ]"
24 . 1 11 ASN N 1 11 ASN CA 1 11 ASN C 1 12 ARG N -60.00 -40.00 -37.30 -49.96 -25.14 14.86 26 9 "[* * . -* * . 2* .+* *]"
25 . 1 12 ARG N 1 12 ARG CA 1 12 ARG C 1 13 THR N -60.00 -40.00 -35.03 -48.13 -28.14 11.86 8 15 "[* **.* + * * *.*** 2 - ***]"
26 . 1 13 THR N 1 13 THR CA 1 13 THR C 1 14 ARG N -60.00 -40.00 -33.95 -45.85 -24.12 15.88 12 19 "[***********+ *.* 2 -*** *]"
27 . 1 14 ARG N 1 14 ARG CA 1 14 ARG C 1 15 HIS N -60.00 -40.00 -30.89 -40.51 -20.61 19.39 4 25 "[* *+-******* *.******* ******]"
28 . 1 15 HIS N 1 15 HIS CA 1 15 HIS C 1 16 LEU N -60.00 -40.00 -29.73 -36.29 -22.30 17.70 11 26 "[* * .*****+**************-***]"
29 . 1 16 LEU N 1 16 LEU CA 1 16 LEU C 1 17 PRO N -60.00 -40.00 -41.14 -36.54 -36.83 10.53 6 6 "[ * -+ 1 * * * . ]"
30 . 1 17 PRO N 1 17 PRO CA 1 17 PRO C 1 18 LEU N -60.00 -40.00 -40.62 -68.99 -26.75 13.25 11 12 "[* ****-* 1+ ** * 2 . *]"
31 . 1 33 ALA N 1 33 ALA CA 1 33 ALA C 1 34 THR N -60.00 -40.00 -35.93 -48.09 -26.79 13.21 22 14 "[ * .** 1 ** ****** + .*- ]"
32 . 1 34 THR N 1 34 THR CA 1 34 THR C 1 35 LEU N -60.00 -40.00 -41.21 -59.88 -34.80 5.20 21 1 "[ . 1 . 2+ . ]"
33 . 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 GLN N -60.00 -40.00 -36.54 -54.25 -21.80 18.20 6 14 "[*****+* 1 * ** -*2 * . *]"
34 . 1 36 GLN N 1 36 GLN CA 1 36 GLN C 1 37 PRO N -60.00 -40.00 -55.67 -44.73 -45.48 8.23 13 3 "[ . 1 + . * 2 . - ]"
stop_
save_
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