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 |
|
|
481726 |
1go0   |
5485 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1go0
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 48
_Distance_constraint_stats_list.Viol_count 313
_Distance_constraint_stats_list.Viol_total 12467.324
_Distance_constraint_stats_list.Viol_max 8.698
_Distance_constraint_stats_list.Viol_rms 2.8062
_Distance_constraint_stats_list.Viol_average_all_restraints 2.5974
_Distance_constraint_stats_list.Viol_average_violations_only 3.9832
_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 5 PHE 58.778 4.059 9 9 "[ **-****+*]"
1 6 ALA 0.114 0.026 2 0 "[ . 1]"
1 7 PHE 0.713 0.086 7 0 "[ . 1]"
1 8 GLU 0.112 0.063 4 0 "[ . 1]"
1 9 LEU 58.786 4.059 9 9 "[ **-****+*]"
1 10 ARG 0.114 0.026 2 0 "[ . 1]"
1 11 LYS 0.713 0.086 7 0 "[ . 1]"
1 12 ALA 0.112 0.063 4 0 "[ . 1]"
1 13 GLN 0.008 0.008 5 0 "[ . 1]"
1 19 VAL 241.463 7.587 6 10 [*****+**-*]
1 26 ILE 0.440 0.217 1 0 "[ . 1]"
1 30 LYS 0.440 0.217 1 0 "[ . 1]"
1 36 LEU 218.079 8.698 5 10 [*-**+*****]
1 37 ILE 199.986 6.239 9 10 [****-***+*]
1 38 ILE 142.364 8.202 7 10 [******+*-*]
1 39 VAL 191.140 5.990 10 10 [**-******+]
1 40 ALA 113.390 6.912 5 10 [****+-****]
1 50 ASP 2.002 0.622 7 1 "[ . + 1]"
1 51 ILE 0.216 0.056 9 0 "[ . 1]"
1 52 GLU 0.036 0.014 10 0 "[ . 1]"
1 54 TYR 2.002 0.622 7 1 "[ . + 1]"
1 55 ALA 0.216 0.056 9 0 "[ . 1]"
1 56 ARG 0.036 0.014 10 0 "[ . 1]"
1 61 PRO 100.600 6.239 9 10 [****-***+*]
1 63 TYR 191.650 6.054 7 10 [**-***+***]
1 65 PHE 98.876 5.990 10 10 [****-****+]
1 68 THR 77.363 4.554 3 10 [**+-******]
1 69 SER 0.101 0.031 3 0 "[ . 1]"
1 70 VAL 0.067 0.031 5 0 "[ . 1]"
1 71 GLU 0.317 0.062 3 0 "[ . 1]"
1 72 LEU 77.406 4.554 3 10 [**+-******]
1 73 GLY 0.101 0.031 3 0 "[ . 1]"
1 74 THR 0.067 0.031 5 0 "[ . 1]"
1 75 LEU 0.317 0.062 3 0 "[ . 1]"
1 76 LEU 0.043 0.029 9 0 "[ . 1]"
1 83 SER 113.390 6.912 5 10 [****+-****]
1 85 LEU 142.364 8.202 7 10 [******+*-*]
1 86 ALA 241.463 7.587 6 10 [*****+**-*]
1 87 VAL 218.079 8.698 5 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 5 PHE O 1 9 LEU H 1.900 . 2.000 4.990 2.107 6.059 4.059 9 9 "[ **-****+*]" 1
2 1 5 PHE O 1 9 LEU N 2.800 2.700 3.000 5.888 3.078 6.944 3.944 9 9 "[ **-****+*]" 1
3 1 6 ALA O 1 10 ARG H 1.900 . 2.000 1.847 1.776 2.025 0.025 3 0 "[ . 1]" 1
4 1 6 ALA O 1 10 ARG N 2.800 2.700 3.000 2.779 2.674 2.994 0.026 2 0 "[ . 1]" 1
5 1 7 PHE O 1 11 LYS H 1.900 . 2.000 2.039 1.939 2.086 0.086 7 0 "[ . 1]" 1
6 1 7 PHE O 1 11 LYS N 2.800 2.700 3.000 3.000 2.901 3.060 0.060 7 0 "[ . 1]" 1
7 1 8 GLU O 1 12 ALA H 1.900 . 2.000 1.921 1.799 2.063 0.063 4 0 "[ . 1]" 1
8 1 8 GLU O 1 12 ALA N 2.800 2.700 3.000 2.837 2.701 2.992 . 0 0 "[ . 1]" 1
9 1 9 LEU O 1 13 GLN H 1.900 . 2.000 1.904 1.792 1.996 0.008 5 0 "[ . 1]" 1
10 1 9 LEU O 1 13 GLN N 2.800 2.700 3.000 2.812 2.707 2.911 . 0 0 "[ . 1]" 1
11 1 19 VAL H 1 86 ALA O 1.900 . 2.000 8.987 8.487 9.365 7.365 6 10 [*****+**-*] 1
12 1 19 VAL N 1 86 ALA O 2.800 2.700 3.000 8.286 7.928 8.543 5.543 6 10 [*****+**-*] 1
13 1 19 VAL O 1 86 ALA H 1.900 . 2.000 8.777 8.108 9.587 7.587 6 10 [*****+**-*] 1
14 1 19 VAL O 1 86 ALA N 2.800 2.700 3.000 8.097 7.448 8.973 5.973 6 10 [*****+**-*] 1
15 1 26 ILE O 1 30 LYS H 1.900 . 2.000 1.958 1.845 2.217 0.217 1 0 "[ . 1]" 1
16 1 26 ILE O 1 30 LYS N 2.800 2.700 3.000 2.843 2.711 3.102 0.102 1 0 "[ . 1]" 1
17 1 36 LEU H 1 87 VAL O 1.900 . 2.000 5.791 5.344 6.540 4.540 1 10 [+-********] 1
18 1 36 LEU N 1 87 VAL O 2.800 2.700 3.000 6.487 6.106 7.055 4.055 1 10 [+-********] 1
19 1 36 LEU O 1 87 VAL H 1.900 . 2.000 10.166 9.715 10.698 8.698 5 10 [****+***-*] 1
20 1 36 LEU O 1 87 VAL N 2.800 2.700 3.000 9.364 8.937 9.874 6.874 5 10 [****+***-*] 1
21 1 37 ILE H 1 61 PRO O 1.900 . 2.000 7.914 7.579 8.239 6.239 9 10 [****-***+*] 1
22 1 37 ILE N 1 61 PRO O 2.800 2.700 3.000 7.146 6.823 7.473 4.473 9 10 [****-***+*] 1
23 1 37 ILE O 1 63 TYR H 1.900 . 2.000 7.947 7.819 8.054 6.054 7 10 [**-***+***] 1
24 1 37 ILE O 1 63 TYR N 2.800 2.700 3.000 6.992 6.858 7.100 4.100 7 10 [**-***+***] 1
25 1 38 ILE H 1 85 LEU O 1.900 . 2.000 9.999 9.721 10.202 8.202 7 10 [******+*-*] 1
26 1 38 ILE N 1 85 LEU O 2.800 2.700 3.000 9.238 8.939 9.494 6.494 5 10 [****+***-*] 1
27 1 39 VAL H 1 63 TYR O 1.900 . 2.000 7.588 7.442 7.700 5.700 5 10 [**-*+*****] 1
28 1 39 VAL N 1 63 TYR O 2.800 2.700 3.000 6.639 6.479 6.759 3.759 5 10 [**-*+*****] 1
29 1 39 VAL O 1 65 PHE H 1.900 . 2.000 7.902 7.774 7.990 5.990 10 10 [****-****+] 1
30 1 39 VAL O 1 65 PHE N 2.800 2.700 3.000 6.986 6.822 7.096 4.096 9 10 [****-***+*] 1
31 1 40 ALA H 1 83 SER O 1.900 . 2.000 8.571 8.255 8.912 6.912 5 10 [****+-****] 1
32 1 40 ALA N 1 83 SER O 2.800 2.700 3.000 7.768 7.450 8.125 5.125 5 10 [****+-****] 1
33 1 50 ASP O 1 54 TYR H 1.900 . 2.000 2.111 1.910 2.622 0.622 7 1 "[ . + 1]" 1
34 1 50 ASP O 1 54 TYR N 2.800 2.700 3.000 3.016 2.847 3.496 0.496 7 0 "[ . 1]" 1
35 1 51 ILE O 1 55 ALA H 1.900 . 2.000 1.996 1.929 2.056 0.056 9 0 "[ . 1]" 1
36 1 51 ILE O 1 55 ALA N 2.800 2.700 3.000 2.962 2.887 3.016 0.016 2 0 "[ . 1]" 1
37 1 52 GLU O 1 56 ARG H 1.900 . 2.000 1.831 1.786 2.000 0.014 10 0 "[ . 1]" 1
38 1 52 GLU O 1 56 ARG N 2.800 2.700 3.000 2.780 2.725 2.937 . 0 0 "[ . 1]" 1
39 1 68 THR O 1 72 LEU H 1.900 . 2.000 6.004 5.515 6.554 4.554 3 10 [**+-******] 1
40 1 68 THR O 1 72 LEU N 2.800 2.700 3.000 6.732 6.134 7.423 4.423 3 10 [**+-******] 1
41 1 69 SER O 1 73 GLY H 1.900 . 2.000 1.986 1.895 2.031 0.031 3 0 "[ . 1]" 1
42 1 69 SER O 1 73 GLY N 2.800 2.700 3.000 2.938 2.837 2.998 . 0 0 "[ . 1]" 1
43 1 70 VAL O 1 74 THR H 1.900 . 2.000 1.881 1.769 2.012 0.031 5 0 "[ . 1]" 1
44 1 70 VAL O 1 74 THR N 2.800 2.700 3.000 2.803 2.681 2.878 0.019 3 0 "[ . 1]" 1
45 1 71 GLU O 1 75 LEU H 1.900 . 2.000 1.991 1.843 2.062 0.062 3 0 "[ . 1]" 1
46 1 71 GLU O 1 75 LEU N 2.800 2.700 3.000 2.949 2.794 3.030 0.030 3 0 "[ . 1]" 1
47 1 72 LEU O 1 76 LEU H 1.900 . 2.000 1.961 1.853 2.029 0.029 9 0 "[ . 1]" 1
48 1 72 LEU O 1 76 LEU N 2.800 2.700 3.000 2.843 2.792 2.898 . 0 0 "[ . 1]" 1
stop_
save_
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