NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393968 |
1r02   |
5994 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r02
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 171
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.494
_Distance_constraint_stats_list.Viol_max 0.178
_Distance_constraint_stats_list.Viol_rms 0.0198
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0823
_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 2 PRO 0.000 0.000 . 0 "[ ]"
1 3 LEU 0.000 0.000 . 0 "[ ]"
1 4 PRO 0.000 0.000 . 0 "[ ]"
1 5 ASP 0.000 0.000 . 0 "[ ]"
1 6 CYS 0.209 0.178 1 0 "[ ]"
1 7 CYS 0.000 0.000 . 0 "[ ]"
1 8 ARG 0.000 0.000 . 0 "[ ]"
1 9 GLN 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.173 0.173 1 0 "[ ]"
1 11 THR 0.031 0.031 1 0 "[ ]"
1 12 CYS 0.000 0.000 . 0 "[ ]"
1 13 SER 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 15 ARG 0.000 0.000 . 0 "[ ]"
1 16 LEU 0.000 0.000 . 0 "[ ]"
1 17 TYR 0.063 0.063 1 0 "[ ]"
1 18 GLU 0.063 0.063 1 0 "[ ]"
1 19 LEU 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.000 0.000 . 0 "[ ]"
1 21 HIS 0.000 0.000 . 0 "[ ]"
1 22 GLY 0.000 0.000 . 0 "[ ]"
1 23 ALA 0.000 0.000 . 0 "[ ]"
1 24 GLY 0.025 0.025 1 0 "[ ]"
1 25 ASN 0.000 0.000 . 0 "[ ]"
1 26 HIS 0.025 0.025 1 0 "[ ]"
1 27 ALA 0.000 0.000 . 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 GLY 0.000 0.000 . 0 "[ ]"
1 30 ILE 0.000 0.000 . 0 "[ ]"
1 31 LEU 0.024 0.024 1 0 "[ ]"
1 32 THR 0.024 0.024 1 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
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 2 PRO QB 1 2 PRO QD 3.000 . 4.300 2.763 2.763 2.763 . 0 0 "[ ]" 1
2 1 3 LEU H 1 3 LEU HA 3.000 . 3.300 2.278 2.278 2.278 . 0 0 "[ ]" 1
3 1 3 LEU H 1 3 LEU HG 4.000 . 5.000 3.170 3.170 3.170 . 0 0 "[ ]" 1
4 1 3 LEU H 1 3 LEU QD 4.000 . 6.000 3.064 3.064 3.064 . 0 0 "[ ]" 1
5 1 4 PRO QB 1 4 PRO QD 3.000 . 4.300 2.840 2.840 2.840 . 0 0 "[ ]" 1
6 1 5 ASP H 1 5 ASP HA 3.000 . 3.300 2.741 2.741 2.741 . 0 0 "[ ]" 1
7 1 6 CYS H 1 6 CYS HA 2.500 . 2.700 2.878 2.878 2.878 0.178 1 0 "[ ]" 1
8 1 6 CYS H 1 6 CYS QB 3.000 . 4.300 2.159 2.159 2.159 . 0 0 "[ ]" 1
9 1 7 CYS H 1 7 CYS HA 2.500 . 2.700 2.273 2.273 2.273 . 0 0 "[ ]" 1
10 1 7 CYS H 1 7 CYS QB 3.000 . 4.300 3.324 3.324 3.324 . 0 0 "[ ]" 1
11 1 8 ARG H 1 8 ARG HA 2.500 . 2.700 2.271 2.271 2.271 . 0 0 "[ ]" 1
12 1 8 ARG H 1 8 ARG QG 4.000 . 6.000 3.185 3.185 3.185 . 0 0 "[ ]" 1
13 1 8 ARG H 1 8 ARG QD 4.000 . 6.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
14 1 9 GLN H 1 9 GLN HA 2.500 . 2.700 2.275 2.275 2.275 . 0 0 "[ ]" 1
15 1 9 GLN H 1 9 GLN QB 3.000 . 4.300 2.908 2.908 2.908 . 0 0 "[ ]" 1
16 1 9 GLN H 1 9 GLN QG 4.000 . 6.000 4.088 4.088 4.088 . 0 0 "[ ]" 1
17 1 10 LYS H 1 10 LYS HA 2.500 . 2.700 2.873 2.873 2.873 0.173 1 0 "[ ]" 1
18 1 10 LYS H 1 10 LYS QB 3.000 . 4.300 2.215 2.215 2.215 . 0 0 "[ ]" 1
19 1 10 LYS H 1 10 LYS QG 3.000 . 4.300 4.050 4.050 4.050 . 0 0 "[ ]" 1
20 1 10 LYS H 1 10 LYS QD 4.000 . 6.000 3.948 3.948 3.948 . 0 0 "[ ]" 1
21 1 11 THR H 1 11 THR HA 3.000 . 3.300 2.274 2.274 2.274 . 0 0 "[ ]" 1
22 1 11 THR H 1 11 THR HB 3.000 . 3.300 3.193 3.193 3.193 . 0 0 "[ ]" 1
23 1 11 THR H 1 11 THR HG1 4.000 . 6.000 3.535 3.535 3.535 . 0 0 "[ ]" 1
24 1 12 CYS H 1 12 CYS HA 3.000 . 3.300 2.268 2.268 2.268 . 0 0 "[ ]" 1
25 1 13 SER H 1 13 SER HA 3.000 . 3.300 2.798 2.798 2.798 . 0 0 "[ ]" 1
26 1 13 SER H 1 13 SER QB 3.000 . 4.300 2.601 2.601 2.601 . 0 0 "[ ]" 1
27 1 14 CYS H 1 14 CYS HA 3.000 . 3.300 2.788 2.788 2.788 . 0 0 "[ ]" 1
28 1 14 CYS H 1 14 CYS QB 3.000 . 4.300 2.408 2.408 2.408 . 0 0 "[ ]" 1
29 1 15 ARG H 1 15 ARG QG 4.000 . 6.000 2.633 2.633 2.633 . 0 0 "[ ]" 1
30 1 15 ARG H 1 15 ARG QD 4.000 . 6.000 4.501 4.501 4.501 . 0 0 "[ ]" 1
31 1 16 LEU H 1 16 LEU HA 3.000 . 3.300 2.850 2.850 2.850 . 0 0 "[ ]" 1
32 1 16 LEU H 1 16 LEU HG 4.000 . 6.000 2.921 2.921 2.921 . 0 0 "[ ]" 1
33 1 16 LEU H 1 16 LEU QD 4.000 . 6.000 1.980 1.980 1.980 . 0 0 "[ ]" 1
34 1 17 TYR H 1 17 TYR HA 3.000 . 3.300 2.850 2.850 2.850 . 0 0 "[ ]" 1
35 1 17 TYR H 1 17 TYR QB 3.000 . 4.300 2.161 2.161 2.161 . 0 0 "[ ]" 1
36 1 18 GLU H 1 18 GLU HA 3.000 . 3.300 2.873 2.873 2.873 . 0 0 "[ ]" 1
37 1 18 GLU H 1 18 GLU QB 3.000 . 4.300 2.155 2.155 2.155 . 0 0 "[ ]" 1
38 1 18 GLU H 1 18 GLU QG 4.000 . 6.000 3.006 3.006 3.006 . 0 0 "[ ]" 1
39 1 19 LEU H 1 19 LEU HG 4.000 . 5.000 3.504 3.504 3.504 . 0 0 "[ ]" 1
40 1 19 LEU H 1 19 LEU QD 4.000 . 6.000 2.227 2.227 2.227 . 0 0 "[ ]" 1
41 1 20 LEU H 1 20 LEU HG 4.000 . 5.000 2.739 2.739 2.739 . 0 0 "[ ]" 1
42 1 20 LEU H 1 20 LEU QD 4.000 . 6.000 3.273 3.273 3.273 . 0 0 "[ ]" 1
43 1 23 ALA H 1 23 ALA HA 3.000 . 3.300 2.937 2.937 2.937 . 0 0 "[ ]" 1
44 1 25 ASN H 1 25 ASN HA 3.000 . 3.300 2.769 2.769 2.769 . 0 0 "[ ]" 1
45 1 25 ASN H 1 25 ASN QB 3.000 . 4.300 2.078 2.078 2.078 . 0 0 "[ ]" 1
46 1 26 HIS H 1 26 HIS HA 3.000 . 3.300 2.892 2.892 2.892 . 0 0 "[ ]" 1
47 1 27 ALA H 1 27 ALA HA 3.000 . 3.300 2.878 2.878 2.878 . 0 0 "[ ]" 1
48 1 28 ALA H 1 28 ALA HA 3.000 . 3.300 2.806 2.806 2.806 . 0 0 "[ ]" 1
49 1 30 ILE H 1 30 ILE HA 3.000 . 3.300 2.903 2.903 2.903 . 0 0 "[ ]" 1
50 1 30 ILE H 1 30 ILE HB 3.000 . 3.300 2.610 2.610 2.610 . 0 0 "[ ]" 1
51 1 30 ILE H 1 30 ILE MG 4.000 . 6.000 3.803 3.803 3.803 . 0 0 "[ ]" 1
52 1 30 ILE H 1 30 ILE QG 4.000 . 6.000 2.153 2.153 2.153 . 0 0 "[ ]" 1
53 1 30 ILE H 1 30 ILE MD 4.000 . 6.000 3.329 3.329 3.329 . 0 0 "[ ]" 1
54 1 31 LEU H 1 31 LEU HA 3.000 . 3.300 2.867 2.867 2.867 . 0 0 "[ ]" 1
55 1 31 LEU H 1 31 LEU QB 3.000 . 4.300 2.246 2.246 2.246 . 0 0 "[ ]" 1
56 1 31 LEU H 1 31 LEU HG 4.000 . 6.000 4.488 4.488 4.488 . 0 0 "[ ]" 1
57 1 31 LEU H 1 31 LEU QD 4.000 . 6.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
58 1 32 THR H 1 32 THR HA 3.000 . 3.300 2.928 2.928 2.928 . 0 0 "[ ]" 1
59 1 32 THR H 1 32 THR HB 3.000 . 3.300 2.567 2.567 2.567 . 0 0 "[ ]" 1
60 1 32 THR H 1 32 THR HG1 3.000 . 4.300 3.245 3.245 3.245 . 0 0 "[ ]" 1
61 1 33 LEU H 1 33 LEU HA 3.000 . 3.300 2.274 2.274 2.274 . 0 0 "[ ]" 1
62 1 33 LEU H 1 33 LEU QB 3.000 . 4.300 3.411 3.411 3.411 . 0 0 "[ ]" 1
63 1 33 LEU H 1 33 LEU HG 4.000 . 6.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
64 1 5 ASP H 1 6 CYS H 4.000 . 5.000 4.173 4.173 4.173 . 0 0 "[ ]" 1
65 1 6 CYS H 1 7 CYS H 4.000 . 5.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
66 1 8 ARG H 1 9 GLN H 4.000 . 5.000 2.609 2.609 2.609 . 0 0 "[ ]" 1
67 1 9 GLN H 1 10 LYS H 4.000 . 5.000 2.729 2.729 2.729 . 0 0 "[ ]" 1
68 1 10 LYS H 1 11 THR H 4.000 . 5.000 2.832 2.832 2.832 . 0 0 "[ ]" 1
69 1 11 THR H 1 12 CYS H 4.000 . 5.000 2.456 2.456 2.456 . 0 0 "[ ]" 1
70 1 12 CYS H 1 13 SER H 4.000 . 5.000 2.637 2.637 2.637 . 0 0 "[ ]" 1
71 1 13 SER H 1 14 CYS H 3.000 . 3.300 2.655 2.655 2.655 . 0 0 "[ ]" 1
72 1 14 CYS H 1 15 ARG H 4.000 . 5.000 2.694 2.694 2.694 . 0 0 "[ ]" 1
73 1 15 ARG H 1 16 LEU H 3.000 . 3.300 2.838 2.838 2.838 . 0 0 "[ ]" 1
74 1 16 LEU H 1 17 TYR H 3.000 . 3.300 2.526 2.526 2.526 . 0 0 "[ ]" 1
75 1 17 TYR H 1 18 GLU H 3.000 . 3.300 2.536 2.536 2.536 . 0 0 "[ ]" 1
76 1 18 GLU H 1 19 LEU H 3.000 . 3.300 2.598 2.598 2.598 . 0 0 "[ ]" 1
77 1 19 LEU H 1 20 LEU H 4.000 . 5.000 2.563 2.563 2.563 . 0 0 "[ ]" 1
78 1 20 LEU H 1 21 HIS H 3.000 . 3.300 2.420 2.420 2.420 . 0 0 "[ ]" 1
79 1 21 HIS H 1 22 GLY H 3.000 . 3.300 2.223 2.223 2.223 . 0 0 "[ ]" 1
80 1 23 ALA H 1 24 GLY H 4.000 . 5.000 2.917 2.917 2.917 . 0 0 "[ ]" 1
81 1 24 GLY H 1 25 ASN H 4.000 . 5.000 2.978 2.978 2.978 . 0 0 "[ ]" 1
82 1 25 ASN H 1 26 HIS H 4.000 . 5.000 2.729 2.729 2.729 . 0 0 "[ ]" 1
83 1 26 HIS H 1 27 ALA H 4.000 . 5.000 2.346 2.346 2.346 . 0 0 "[ ]" 1
84 1 27 ALA H 1 28 ALA H 3.000 . 3.300 2.475 2.475 2.475 . 0 0 "[ ]" 1
85 1 28 ALA H 1 29 GLY H 3.000 . 3.300 2.730 2.730 2.730 . 0 0 "[ ]" 1
86 1 29 GLY H 1 30 ILE H 3.000 . 3.300 2.740 2.740 2.740 . 0 0 "[ ]" 1
87 1 31 LEU H 1 32 THR H 4.000 . 5.000 2.537 2.537 2.537 . 0 0 "[ ]" 1
88 1 32 THR H 1 33 LEU H 4.000 . 5.000 2.786 2.786 2.786 . 0 0 "[ ]" 1
89 1 6 CYS H 1 8 ARG H 4.000 . 5.000 4.665 4.665 4.665 . 0 0 "[ ]" 1
90 1 6 CYS H 1 11 THR H 4.000 . 5.000 5.031 5.031 5.031 0.031 1 0 "[ ]" 1
91 1 10 LYS H 1 12 CYS H 4.000 . 5.000 3.147 3.147 3.147 . 0 0 "[ ]" 1
92 1 11 THR H 1 13 SER H 4.000 . 5.000 4.458 4.458 4.458 . 0 0 "[ ]" 1
93 1 14 CYS H 1 16 LEU H 4.000 . 5.000 4.663 4.663 4.663 . 0 0 "[ ]" 1
94 1 16 LEU H 1 18 GLU H 4.000 . 5.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
95 1 15 ARG H 1 17 TYR H 4.000 . 5.000 4.084 4.084 4.084 . 0 0 "[ ]" 1
96 1 17 TYR H 1 19 LEU H 4.000 . 5.000 4.687 4.687 4.687 . 0 0 "[ ]" 1
97 1 18 GLU H 1 20 LEU H 4.000 . 5.000 3.500 3.500 3.500 . 0 0 "[ ]" 1
98 1 19 LEU H 1 21 HIS H 4.000 . 5.000 4.294 4.294 4.294 . 0 0 "[ ]" 1
99 1 24 GLY H 1 26 HIS H 4.000 . 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1
100 1 25 ASN H 1 27 ALA H 4.000 . 5.000 4.210 4.210 4.210 . 0 0 "[ ]" 1
101 1 26 HIS H 1 28 ALA H 4.000 . 5.000 3.964 3.964 3.964 . 0 0 "[ ]" 1
102 1 27 ALA H 1 29 GLY H 4.000 . 5.000 4.070 4.070 4.070 . 0 0 "[ ]" 1
103 1 28 ALA H 1 30 ILE H 4.000 . 5.000 4.058 4.058 4.058 . 0 0 "[ ]" 1
104 1 15 ARG HA 1 18 GLU H 4.000 . 5.000 3.623 3.623 3.623 . 0 0 "[ ]" 1
105 1 16 LEU HA 1 19 LEU H 4.000 . 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1
106 1 17 TYR HA 1 20 LEU H 4.000 . 5.000 3.471 3.471 3.471 . 0 0 "[ ]" 1
107 1 25 ASN HA 1 28 ALA H 4.000 . 5.000 3.680 3.680 3.680 . 0 0 "[ ]" 1
108 1 26 HIS HA 1 29 GLY H 4.000 . 5.000 3.850 3.850 3.850 . 0 0 "[ ]" 1
109 1 28 ALA HA 1 31 LEU H 4.000 . 5.000 3.177 3.177 3.177 . 0 0 "[ ]" 1
110 1 27 ALA HA 1 30 ILE H 4.000 . 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
111 1 28 ALA HA 1 32 THR H 4.000 . 5.000 4.602 4.602 4.602 . 0 0 "[ ]" 1
112 1 7 CYS QB 1 8 ARG H 4.000 . 6.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
113 1 9 GLN QB 1 10 LYS H 4.000 . 6.000 3.869 3.869 3.869 . 0 0 "[ ]" 1
114 1 12 CYS QB 1 13 SER H 4.000 . 6.000 3.882 3.882 3.882 . 0 0 "[ ]" 1
115 1 16 LEU QB 1 17 TYR H 4.000 . 6.000 2.564 2.564 2.564 . 0 0 "[ ]" 1
116 1 17 TYR QB 1 18 GLU H 3.000 . 4.300 3.193 3.193 3.193 . 0 0 "[ ]" 1
117 1 18 GLU QB 1 19 LEU H 4.000 . 6.000 2.423 2.423 2.423 . 0 0 "[ ]" 1
118 1 19 LEU QB 1 20 LEU H 4.000 . 6.000 3.076 3.076 3.076 . 0 0 "[ ]" 1
119 1 20 LEU QB 1 21 HIS H 4.000 . 6.000 2.725 2.725 2.725 . 0 0 "[ ]" 1
120 1 26 HIS QB 1 27 ALA H 3.000 . 4.300 2.747 2.747 2.747 . 0 0 "[ ]" 1
121 1 28 ALA MB 1 29 GLY H 3.000 . 4.300 2.506 2.506 2.506 . 0 0 "[ ]" 1
122 1 30 ILE HB 1 31 LEU H 4.000 . 6.000 2.870 2.870 2.870 . 0 0 "[ ]" 1
123 1 16 LEU HG 1 17 TYR H 4.000 . 5.000 4.700 4.700 4.700 . 0 0 "[ ]" 1
124 1 16 LEU QD 1 17 TYR H 4.000 . 6.000 3.443 3.443 3.443 . 0 0 "[ ]" 1
125 1 11 THR HG1 1 12 CYS H 4.000 . 6.000 3.433 3.433 3.433 . 0 0 "[ ]" 1
126 1 31 LEU QD 1 32 THR H 4.000 . 6.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
127 1 20 LEU HG 1 21 HIS H 4.000 . 5.000 4.615 4.615 4.615 . 0 0 "[ ]" 1
128 1 14 CYS HA 1 17 TYR QB 4.000 . 6.000 2.151 2.151 2.151 . 0 0 "[ ]" 1
129 1 15 ARG HA 1 18 GLU QB 4.000 . 6.000 2.572 2.572 2.572 . 0 0 "[ ]" 1
130 1 16 LEU HA 1 19 LEU QB 4.000 . 6.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
131 1 17 TYR HA 1 20 LEU QB 4.000 . 6.000 2.262 2.262 2.262 . 0 0 "[ ]" 1
132 1 18 GLU HA 1 21 HIS QB 4.000 . 6.000 4.290 4.290 4.290 . 0 0 "[ ]" 1
133 1 27 ALA HA 1 30 ILE HB 4.000 . 6.000 3.239 3.239 3.239 . 0 0 "[ ]" 1
134 1 5 ASP HA 1 6 CYS H 4.000 . 5.000 2.254 2.254 2.254 . 0 0 "[ ]" 1
135 1 6 CYS HA 1 7 CYS H 3.000 . 3.300 2.503 2.503 2.503 . 0 0 "[ ]" 1
136 1 7 CYS HA 1 8 ARG H 3.000 . 3.300 2.404 2.404 2.404 . 0 0 "[ ]" 1
137 1 8 ARG HA 1 9 GLN H 4.000 . 5.000 2.984 2.984 2.984 . 0 0 "[ ]" 1
138 1 9 GLN HA 1 10 LYS H 4.000 . 5.000 2.832 2.832 2.832 . 0 0 "[ ]" 1
139 1 10 LYS HA 1 11 THR H 4.000 . 5.000 2.997 2.997 2.997 . 0 0 "[ ]" 1
140 1 11 THR HA 1 12 CYS H 4.000 . 5.000 3.061 3.061 3.061 . 0 0 "[ ]" 1
141 1 12 CYS HA 1 13 SER H 3.000 . 3.300 2.756 2.756 2.756 . 0 0 "[ ]" 1
142 1 13 SER HA 1 14 CYS H 4.000 . 5.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
143 1 14 CYS HA 1 15 ARG H 4.000 . 5.000 3.464 3.464 3.464 . 0 0 "[ ]" 1
144 1 15 ARG HA 1 16 LEU H 4.000 . 5.000 3.552 3.552 3.552 . 0 0 "[ ]" 1
145 1 16 LEU HA 1 17 TYR H 4.000 . 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
146 1 17 TYR HA 1 18 GLU H 3.000 . 3.300 3.363 3.363 3.363 0.063 1 0 "[ ]" 1
147 1 18 GLU HA 1 19 LEU H 4.000 . 5.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
148 1 19 LEU HA 1 20 LEU H 4.000 . 5.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
149 1 20 LEU HA 1 21 HIS H 4.000 . 5.000 3.519 3.519 3.519 . 0 0 "[ ]" 1
150 1 21 HIS HA 1 22 GLY H 4.000 . 5.000 3.538 3.538 3.538 . 0 0 "[ ]" 1
151 1 22 GLY QA 1 23 ALA H 4.000 . 6.000 2.496 2.496 2.496 . 0 0 "[ ]" 1
152 1 23 ALA HA 1 24 GLY H 4.000 . 5.000 2.848 2.848 2.848 . 0 0 "[ ]" 1
153 1 24 GLY QA 1 25 ASN H 4.000 . 6.000 2.746 2.746 2.746 . 0 0 "[ ]" 1
154 1 25 ASN HA 1 26 HIS H 4.000 . 5.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
155 1 26 HIS HA 1 27 ALA H 4.000 . 5.000 3.501 3.501 3.501 . 0 0 "[ ]" 1
156 1 27 ALA HA 1 28 ALA H 4.000 . 5.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
157 1 28 ALA HA 1 29 GLY H 3.000 . 4.300 3.555 3.555 3.555 . 0 0 "[ ]" 1
158 1 29 GLY QA 1 30 ILE H 4.000 . 5.000 2.818 2.818 2.818 . 0 0 "[ ]" 1
159 1 30 ILE HA 1 31 LEU H 4.000 . 5.000 3.489 3.489 3.489 . 0 0 "[ ]" 1
160 1 31 LEU HA 1 32 THR H 3.000 . 3.300 3.324 3.324 3.324 0.024 1 0 "[ ]" 1
161 1 32 THR HA 1 33 LEU H 4.000 . 5.000 2.950 2.950 2.950 . 0 0 "[ ]" 1
162 1 6 CYS HA 1 12 CYS H 4.000 . 5.000 4.566 4.566 4.566 . 0 0 "[ ]" 1
163 1 7 CYS HA 1 9 GLN H 4.000 . 5.000 4.135 4.135 4.135 . 0 0 "[ ]" 1
164 1 11 THR HA 1 12 CYS HA 4.000 . 5.000 4.946 4.946 4.946 . 0 0 "[ ]" 1
165 1 24 GLY QA 1 25 ASN HA 4.000 . 6.000 4.219 4.219 4.219 . 0 0 "[ ]" 1
166 1 27 ALA HA 1 28 ALA HA 4.000 . 5.000 4.804 4.804 4.804 . 0 0 "[ ]" 1
167 1 28 ALA HA 1 29 GLY QA 4.000 . 6.000 4.496 4.496 4.496 . 0 0 "[ ]" 1
168 1 29 GLY QA 1 30 ILE HA 4.000 . 6.000 4.010 4.010 4.010 . 0 0 "[ ]" 1
169 1 30 ILE HA 1 31 LEU HA 4.000 . 5.000 4.716 4.716 4.716 . 0 0 "[ ]" 1
170 1 22 GLY QA 1 23 ALA HA 4.000 . 6.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
171 1 23 ALA HA 1 24 GLY QA 4.000 . 6.000 4.197 4.197 4.197 . 0 0 "[ ]" 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 14
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.025
_Distance_constraint_stats_list.Viol_max 0.013
_Distance_constraint_stats_list.Viol_rms 0.0038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0062
_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 CYS 0.004 0.004 1 0 "[ ]"
1 10 LYS 0.004 0.004 1 0 "[ ]"
1 13 SER 0.013 0.013 1 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 15 ARG 0.000 0.000 . 0 "[ ]"
1 16 LEU 0.003 0.003 1 0 "[ ]"
1 17 TYR 0.018 0.013 1 0 "[ ]"
1 18 GLU 0.000 0.000 . 0 "[ ]"
1 19 LEU 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.003 0.003 1 0 "[ ]"
1 21 HIS 0.005 0.005 1 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 32 THR 0.000 0.000 . 0 "[ ]"
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 CYS O 1 10 LYS N 3.000 2.300 3.500 3.322 3.322 3.322 . 0 0 "[ ]" 2
2 1 13 SER O 1 17 TYR N 3.000 2.300 3.500 3.472 3.472 3.472 . 0 0 "[ ]" 2
3 1 14 CYS O 1 18 GLU N 3.000 2.300 3.500 2.585 2.585 2.585 . 0 0 "[ ]" 2
4 1 15 ARG O 1 19 LEU N 3.000 2.300 3.500 3.459 3.459 3.459 . 0 0 "[ ]" 2
5 1 16 LEU O 1 20 LEU N 3.000 2.300 3.500 3.237 3.237 3.237 . 0 0 "[ ]" 2
6 1 17 TYR O 1 21 HIS N 3.000 2.300 3.500 3.310 3.310 3.310 . 0 0 "[ ]" 2
7 1 28 ALA O 1 32 THR N 3.000 2.300 3.500 3.068 3.068 3.068 . 0 0 "[ ]" 2
8 1 6 CYS O 1 10 LYS H 2.000 . 2.500 2.504 2.504 2.504 0.004 1 0 "[ ]" 2
9 1 13 SER O 1 17 TYR H 2.000 . 2.500 2.513 2.513 2.513 0.013 1 0 "[ ]" 2
10 1 14 CYS O 1 18 GLU H 2.000 . 2.500 1.999 1.999 1.999 . 0 0 "[ ]" 2
11 1 15 ARG O 1 19 LEU H 2.000 . 2.500 2.496 2.496 2.496 . 0 0 "[ ]" 2
12 1 16 LEU O 1 20 LEU H 2.000 . 2.500 2.503 2.503 2.503 0.003 1 0 "[ ]" 2
13 1 17 TYR O 1 21 HIS H 2.000 . 2.500 2.505 2.505 2.505 0.005 1 0 "[ ]" 2
14 1 28 ALA O 1 32 THR H 2.000 . 2.500 2.497 2.497 2.497 . 0 0 "[ ]" 2
stop_
save_
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