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 |
|
|
450933 |
2rnj   |
11024 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rnj
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 2
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 3.612
_Distance_constraint_stats_list.Viol_max 0.127
_Distance_constraint_stats_list.Viol_rms 0.0362
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0181
_Distance_constraint_stats_list.Viol_average_violations_only 0.0602
_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 38 LEU 0.000 0.000 . 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 51 ALA 0.361 0.127 1 0 "[ . 1]"
1 61 VAL 0.361 0.127 1 0 "[ . 1]"
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 38 LEU HA 1 41 ILE HB 4.430 . 4.430 2.642 2.340 3.105 . 0 0 "[ . 1]" 1
2 1 51 ALA HA 1 61 VAL HB 4.300 . 4.300 4.318 4.224 4.427 0.127 1 0 "[ . 1]" 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 34
_Distance_constraint_stats_list.Viol_count 158
_Distance_constraint_stats_list.Viol_total 1128.764
_Distance_constraint_stats_list.Viol_max 4.288
_Distance_constraint_stats_list.Viol_rms 0.7850
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3320
_Distance_constraint_stats_list.Viol_average_violations_only 0.7144
_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 32 GLU 14.705 3.140 4 7 "[* +**- **]"
1 33 ARG 0.193 0.078 6 0 "[ . 1]"
1 34 GLU 0.207 0.071 5 0 "[ . 1]"
1 35 MET 0.125 0.056 2 0 "[ . 1]"
1 36 GLU 14.705 3.140 4 7 "[* +**- **]"
1 37 ILE 0.193 0.078 6 0 "[ . 1]"
1 38 LEU 0.247 0.071 5 0 "[ . 1]"
1 39 LEU 2.122 0.800 9 1 "[ . +1]"
1 40 LEU 9.012 1.618 3 9 [*-+*.*****]
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 42 ALA 0.040 0.024 9 0 "[ . 1]"
1 43 LYS 1.998 0.800 9 1 "[ . +1]"
1 44 GLY 9.012 1.618 3 9 [*-+*.*****]
1 47 ASN 30.129 4.288 9 10 [****-***+*]
1 48 GLN 2.968 0.878 6 3 "[ - *.+ 1]"
1 49 GLU 0.072 0.049 6 0 "[ . 1]"
1 50 ILE 0.043 0.043 5 0 "[ . 1]"
1 51 ALA 30.129 4.288 9 10 [****-***+*]
1 52 SER 2.968 0.878 6 3 "[ - *.+ 1]"
1 53 ALA 0.072 0.049 6 0 "[ . 1]"
1 54 SER 0.043 0.043 5 0 "[ . 1]"
1 55 HIS 0.000 0.000 . 0 "[ . 1]"
1 60 THR 0.275 0.151 7 0 "[ . 1]"
1 61 VAL 0.000 0.000 . 0 "[ . 1]"
1 62 LYS 0.470 0.128 5 0 "[ . 1]"
1 63 THR 0.000 0.000 . 0 "[ . 1]"
1 64 HIS 0.275 0.151 7 0 "[ . 1]"
1 65 VAL 0.096 0.031 4 0 "[ . 1]"
1 66 SER 0.489 0.128 5 0 "[ . 1]"
1 67 ASN 0.265 0.124 3 0 "[ . 1]"
1 68 ILE 0.000 0.000 . 0 "[ . 1]"
1 69 LEU 3.978 0.525 2 1 "[ + . 1]"
1 70 SER 0.985 0.181 1 0 "[ . 1]"
1 71 LYS 0.265 0.124 3 0 "[ . 1]"
1 72 LEU 3.882 0.525 2 1 "[ + . 1]"
1 73 GLU 0.967 0.181 1 0 "[ . 1]"
1 76 ASP 18.522 4.049 6 7 "[*** *+- *1]"
1 77 ARG 4.560 1.075 1 4 "[+ - .* * 1]"
1 78 THR 0.714 0.156 2 0 "[ . 1]"
1 79 GLN 0.025 0.025 7 0 "[ . 1]"
1 80 ALA 18.526 4.049 6 7 "[*** *+- *1]"
1 81 VAL 4.590 1.075 1 4 "[+ - .* * 1]"
1 82 ILE 0.734 0.156 2 0 "[ . 1]"
1 83 TYR 0.419 0.150 2 0 "[ . 1]"
1 84 ALA 4.273 1.142 9 3 "[ *.- +1]"
1 85 PHE 18.902 2.905 4 10 [***+***-**]
1 86 GLN 0.020 0.020 10 0 "[ . 1]"
1 87 HIS 0.394 0.150 2 0 "[ . 1]"
1 88 ASN 4.269 1.142 9 3 "[ *.- +1]"
1 89 LEU 18.873 2.905 4 10 [***+***-**]
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 32 GLU O 1 36 GLU N 3.000 . 3.000 4.471 3.241 6.140 3.140 4 7 "[* +**- **]" 2
2 1 33 ARG O 1 37 ILE N 3.000 . 3.000 2.881 2.730 3.078 0.078 6 0 "[ . 1]" 2
3 1 34 GLU O 1 38 LEU N 3.000 . 3.000 2.983 2.732 3.071 0.071 5 0 "[ . 1]" 2
4 1 35 MET O 1 39 LEU N 3.000 . 3.000 2.948 2.809 3.056 0.056 2 0 "[ . 1]" 2
5 1 36 GLU O 1 40 LEU N 3.000 . 3.000 2.866 2.702 2.956 . 0 0 "[ . 1]" 2
6 1 37 ILE O 1 41 ILE N 3.000 . 3.000 2.838 2.720 2.997 . 0 0 "[ . 1]" 2
7 1 38 LEU O 1 42 ALA N 3.000 . 3.000 2.946 2.780 3.024 0.024 9 0 "[ . 1]" 2
8 1 39 LEU O 1 43 LYS N 3.000 . 3.000 3.157 2.817 3.800 0.800 9 1 "[ . +1]" 2
9 1 40 LEU O 1 44 GLY N 3.000 . 3.000 3.901 3.454 4.618 1.618 3 9 [*-+*.*****] 2
10 1 47 ASN O 1 51 ALA N 3.000 . 3.000 6.013 4.429 7.288 4.288 9 10 [****-***+*] 2
11 1 48 GLN O 1 52 SER N 3.000 . 3.000 3.257 2.831 3.878 0.878 6 3 "[ - *.+ 1]" 2
12 1 49 GLU O 1 53 ALA N 3.000 . 3.000 2.875 2.703 3.049 0.049 6 0 "[ . 1]" 2
13 1 50 ILE O 1 54 SER N 3.000 . 3.000 2.914 2.756 3.043 0.043 5 0 "[ . 1]" 2
14 1 51 ALA O 1 55 HIS N 3.000 . 3.000 2.803 2.728 2.980 . 0 0 "[ . 1]" 2
15 1 60 THR O 1 64 HIS N 3.000 . 3.000 2.970 2.778 3.151 0.151 7 0 "[ . 1]" 2
16 1 61 VAL O 1 65 VAL N 3.000 . 3.000 2.713 2.658 2.774 . 0 0 "[ . 1]" 2
17 1 62 LYS O 1 66 SER N 3.000 . 3.000 3.047 2.998 3.128 0.128 5 0 "[ . 1]" 2
18 1 63 THR O 1 67 ASN N 3.000 . 3.000 2.920 2.823 2.995 . 0 0 "[ . 1]" 2
19 1 64 HIS O 1 68 ILE N 3.000 . 3.000 2.866 2.744 2.976 . 0 0 "[ . 1]" 2
20 1 65 VAL O 1 69 LEU N 3.000 . 3.000 2.974 2.867 3.031 0.031 4 0 "[ . 1]" 2
21 1 66 SER O 1 70 SER N 3.000 . 3.000 2.951 2.857 3.015 0.015 5 0 "[ . 1]" 2
22 1 67 ASN O 1 71 LYS N 3.000 . 3.000 2.953 2.776 3.124 0.124 3 0 "[ . 1]" 2
23 1 69 LEU O 1 72 LEU N 3.000 . 3.000 3.388 3.248 3.525 0.525 2 1 "[ + . 1]" 2
24 1 70 SER O 1 73 GLU N 3.000 . 3.000 3.097 3.006 3.181 0.181 1 0 "[ . 1]" 2
25 1 76 ASP O 1 80 ALA N 3.000 . 3.000 4.852 3.180 7.049 4.049 6 7 "[*** *+- *1]" 2
26 1 77 ARG O 1 81 VAL N 3.000 . 3.000 3.456 3.105 4.075 1.075 1 4 "[+ - .* * 1]" 2
27 1 78 THR O 1 82 ILE N 3.000 . 3.000 3.027 2.782 3.156 0.156 2 0 "[ . 1]" 2
28 1 79 GLN O 1 83 TYR N 3.000 . 3.000 2.827 2.693 3.025 0.025 7 0 "[ . 1]" 2
29 1 80 ALA O 1 84 ALA N 3.000 . 3.000 2.953 2.899 3.004 0.004 1 0 "[ . 1]" 2
30 1 81 VAL O 1 85 PHE N 3.000 . 3.000 2.931 2.822 3.027 0.027 10 0 "[ . 1]" 2
31 1 82 ILE O 1 86 GLN N 3.000 . 3.000 2.891 2.732 3.020 0.020 10 0 "[ . 1]" 2
32 1 83 TYR O 1 87 HIS N 3.000 . 3.000 2.989 2.840 3.150 0.150 2 0 "[ . 1]" 2
33 1 84 ALA O 1 88 ASN N 3.000 . 3.000 3.424 2.968 4.142 1.142 9 3 "[ *.- +1]" 2
34 1 85 PHE O 1 89 LEU N 3.000 . 3.000 4.887 4.330 5.905 2.905 4 10 [***+***-**] 2
stop_
save_
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