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 |
|
|
587396 |
2mxz   |
25437 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxz
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 1648.262
_Distance_constraint_stats_list.Viol_max 1.343
_Distance_constraint_stats_list.Viol_rms 0.4280
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8241
_Distance_constraint_stats_list.Viol_average_violations_only 0.8241
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 66 HIS 55.779 1.343 7 20 [******+*************]
1 133 HIS 55.759 1.338 20 20 [******-************+]
2 1 ZN 53.288 1.343 7 20 [******+********-****]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 66 HIS NE2 2 1 ZN ZN . . 1.900 3.233 3.223 3.243 1.343 7 20 [******+********-****] 1
2 1 133 HIS ND1 2 1 ZN ZN . . 1.900 3.232 3.227 3.238 1.338 20 20 [***-***************+] 1
3 1 66 HIS NE2 1 133 HIS ND1 . . 3.000 3.626 3.604 3.651 0.651 1 20 [+*******-***********] 1
4 1 66 HIS CD2 1 133 HIS CE1 . . 3.000 3.414 3.257 3.563 0.563 12 4 "[ * . - 1 + * 2]" 1
5 1 66 HIS HD2 1 133 HIS HE1 . . 2.800 3.216 3.015 3.266 0.466 14 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 42
_Distance_constraint_stats_list.Viol_count 784
_Distance_constraint_stats_list.Viol_total 3112.447
_Distance_constraint_stats_list.Viol_max 0.447
_Distance_constraint_stats_list.Viol_rms 0.1225
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1853
_Distance_constraint_stats_list.Viol_average_violations_only 0.1985
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 GLY 5.374 0.301 12 0 "[ . 1 . 2]"
1 8 ASN 7.266 0.279 5 0 "[ . 1 . 2]"
1 9 SER 13.170 0.398 20 0 "[ . 1 . 2]"
1 10 GLU 5.374 0.301 12 0 "[ . 1 . 2]"
1 12 GLN 7.266 0.279 5 0 "[ . 1 . 2]"
1 13 LEU 13.170 0.398 20 0 "[ . 1 . 2]"
1 21 GLN 7.351 0.281 1 0 "[ . 1 . 2]"
1 22 LYS 11.152 0.356 12 0 "[ . 1 . 2]"
1 23 VAL 0.373 0.103 9 0 "[ . 1 . 2]"
1 24 ALA 13.634 0.398 12 0 "[ . 1 . 2]"
1 25 ARG 7.351 0.281 1 0 "[ . 1 . 2]"
1 26 ARG 14.842 0.356 12 0 "[ . 1 . 2]"
1 27 ALA 0.373 0.103 9 0 "[ . 1 . 2]"
1 28 LEU 13.634 0.398 12 0 "[ . 1 . 2]"
1 30 LEU 3.690 0.306 9 0 "[ . 1 . 2]"
1 36 THR 8.720 0.269 13 0 "[ . 1 . 2]"
1 38 VAL 12.019 0.350 10 0 "[ . 1 . 2]"
1 39 GLN 2.939 0.231 7 0 "[ . 1 . 2]"
1 45 ALA 10.592 0.395 20 0 "[ . 1 . 2]"
1 46 GLN 8.182 0.419 3 0 "[ . 1 . 2]"
1 49 GLN 10.592 0.395 20 0 "[ . 1 . 2]"
1 50 ASN 8.182 0.419 3 0 "[ . 1 . 2]"
1 65 LYS 8.838 0.372 19 0 "[ . 1 . 2]"
1 66 HIS 9.374 0.299 6 0 "[ . 1 . 2]"
1 68 THR 8.838 0.372 19 0 "[ . 1 . 2]"
1 69 GLY 9.374 0.299 6 0 "[ . 1 . 2]"
1 72 ILE 19.426 0.447 7 0 "[ . 1 . 2]"
1 73 ASP 14.958 0.350 10 0 "[ . 1 . 2]"
1 75 ALA 8.720 0.269 13 0 "[ . 1 . 2]"
1 78 ILE 10.665 0.291 4 0 "[ . 1 . 2]"
1 81 LYS 10.665 0.291 4 0 "[ . 1 . 2]"
1 96 ALA 2.856 0.212 20 0 "[ . 1 . 2]"
1 100 ALA 2.856 0.212 20 0 "[ . 1 . 2]"
1 134 VAL 19.426 0.447 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 GLY O 1 10 GLU H . . 1.800 1.904 1.792 2.029 0.229 12 0 "[ . 1 . 2]" 2
2 1 6 GLY O 1 10 GLU N . . 2.700 2.864 2.745 3.001 0.301 12 0 "[ . 1 . 2]" 2
3 1 8 ASN O 1 12 GLN H . . 1.800 2.019 1.864 2.079 0.279 5 0 "[ . 1 . 2]" 2
4 1 8 ASN O 1 12 GLN N . . 2.700 2.844 2.741 2.912 0.212 20 0 "[ . 1 . 2]" 2
5 1 9 SER O 1 13 LEU H . . 1.800 2.102 2.046 2.143 0.343 20 0 "[ . 1 . 2]" 2
6 1 9 SER O 1 13 LEU N . . 2.700 3.056 3.003 3.098 0.398 20 0 "[ . 1 . 2]" 2
7 1 21 GLN O 1 25 ARG H . . 1.800 1.950 1.792 2.021 0.221 10 0 "[ . 1 . 2]" 2
8 1 21 GLN O 1 25 ARG N . . 2.700 2.917 2.769 2.981 0.281 1 0 "[ . 1 . 2]" 2
9 1 22 LYS O 1 26 ARG H . . 1.800 2.042 1.999 2.081 0.281 12 0 "[ . 1 . 2]" 2
10 1 22 LYS O 1 26 ARG N . . 2.700 3.016 2.975 3.056 0.356 12 0 "[ . 1 . 2]" 2
11 1 23 VAL O 1 27 ALA H . . 1.800 1.816 1.788 1.903 0.103 9 0 "[ . 1 . 2]" 2
12 1 23 VAL O 1 27 ALA N . . 2.700 2.689 2.673 2.704 0.004 11 0 "[ . 1 . 2]" 2
13 1 24 ALA O 1 28 LEU H . . 1.800 2.147 2.135 2.189 0.389 12 0 "[ . 1 . 2]" 2
14 1 24 ALA O 1 28 LEU N . . 2.700 3.034 2.964 3.098 0.398 12 0 "[ . 1 . 2]" 2
15 1 26 ARG O 1 30 LEU H . . 1.800 1.853 1.782 2.035 0.235 9 0 "[ . 1 . 2]" 2
16 1 26 ARG O 1 30 LEU N . . 2.700 2.828 2.758 3.006 0.306 9 0 "[ . 1 . 2]" 2
17 1 36 THR H 1 75 ALA O . . 1.800 1.999 1.924 2.069 0.269 13 0 "[ . 1 . 2]" 2
18 1 36 THR N 1 75 ALA O . . 2.700 2.797 2.758 2.842 0.142 17 0 "[ . 1 . 2]" 2
19 1 36 THR O 1 75 ALA H . . 1.800 1.913 1.810 1.982 0.182 10 0 "[ . 1 . 2]" 2
20 1 36 THR O 1 75 ALA N . . 2.700 2.727 2.705 2.763 0.063 11 0 "[ . 1 . 2]" 2
21 1 38 VAL H 1 73 ASP O . . 1.800 2.077 2.016 2.105 0.305 19 0 "[ . 1 . 2]" 2
22 1 38 VAL N 1 73 ASP O . . 2.700 3.024 2.963 3.050 0.350 10 0 "[ . 1 . 2]" 2
23 1 39 GLN O 1 73 ASP H . . 1.800 1.850 1.783 2.016 0.216 7 0 "[ . 1 . 2]" 2
24 1 39 GLN O 1 73 ASP N . . 2.700 2.796 2.728 2.931 0.231 7 0 "[ . 1 . 2]" 2
25 1 45 ALA O 1 49 GLN H . . 1.800 2.075 2.047 2.195 0.395 20 0 "[ . 1 . 2]" 2
26 1 45 ALA O 1 49 GLN N . . 2.700 2.954 2.922 3.022 0.322 15 0 "[ . 1 . 2]" 2
27 1 46 GLN O 1 50 ASN H . . 1.800 2.156 2.079 2.219 0.419 3 0 "[ . 1 . 2]" 2
28 1 46 GLN O 1 50 ASN N . . 2.700 2.749 2.670 2.899 0.199 16 0 "[ . 1 . 2]" 2
29 1 65 LYS O 1 68 THR H . . 1.800 2.086 2.043 2.172 0.372 19 0 "[ . 1 . 2]" 2
30 1 65 LYS O 1 68 THR N . . 2.700 2.856 2.759 2.961 0.261 12 0 "[ . 1 . 2]" 2
31 1 66 HIS O 1 69 GLY H . . 1.800 2.055 2.004 2.099 0.299 6 0 "[ . 1 . 2]" 2
32 1 66 HIS O 1 69 GLY N . . 2.700 2.914 2.838 2.987 0.287 20 0 "[ . 1 . 2]" 2
33 1 78 ILE O 1 81 LYS H . . 1.800 2.043 2.013 2.091 0.291 4 0 "[ . 1 . 2]" 2
34 1 78 ILE O 1 81 LYS N . . 2.700 2.924 2.878 2.980 0.280 4 0 "[ . 1 . 2]" 2
35 1 78 ILE H 1 81 LYS O . . 1.800 1.805 1.783 1.838 0.038 4 0 "[ . 1 . 2]" 2
36 1 78 ILE N 1 81 LYS O . . 2.700 2.754 2.714 2.793 0.093 9 0 "[ . 1 . 2]" 2
37 1 96 ALA O 1 100 ALA H . . 1.800 1.899 1.809 2.012 0.212 20 0 "[ . 1 . 2]" 2
38 1 96 ALA O 1 100 ALA N . . 2.700 2.744 2.716 2.858 0.158 20 0 "[ . 1 . 2]" 2
39 1 72 ILE O 1 134 VAL H . . 1.800 2.184 2.034 2.243 0.443 7 0 "[ . 1 . 2]" 2
40 1 72 ILE O 1 134 VAL N . . 2.700 3.088 2.940 3.147 0.447 7 0 "[ . 1 . 2]" 2
41 1 72 ILE H 1 134 VAL O . . 1.800 1.886 1.825 2.039 0.239 14 0 "[ . 1 . 2]" 2
42 1 72 ILE N 1 134 VAL O . . 2.700 2.813 2.767 2.942 0.242 14 0 "[ . 1 . 2]" 2
stop_
save_
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