NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371688 |
1cq0   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cq0
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 229
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 10.934
_Distance_constraint_stats_list.Viol_max 1.755
_Distance_constraint_stats_list.Viol_rms 0.1429
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0477
_Distance_constraint_stats_list.Viol_average_violations_only 0.1953
_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 1 PHE 0.000 0.000 . 0 "[ ]"
1 2 SER 0.277 0.277 1 0 "[ ]"
1 3 GLY 0.000 0.000 . 0 "[ ]"
1 4 PRO 0.000 0.000 . 0 "[ ]"
1 5 PRO 0.325 0.325 1 0 "[ ]"
1 6 GLY 0.325 0.325 1 0 "[ ]"
1 7 LEU 0.823 0.464 1 0 "[ ]"
1 8 GLN 0.857 0.383 1 0 "[ ]"
1 9 GLY 0.300 0.156 1 0 "[ ]"
1 10 ARG 0.371 0.159 1 0 "[ ]"
1 11 LEU 0.726 0.221 1 0 "[ ]"
1 12 GLN 1.051 0.383 1 0 "[ ]"
1 13 ARG 0.737 0.223 1 0 "[ ]"
1 14 LEU 1.007 0.344 1 0 "[ ]"
1 15 LEU 0.869 0.248 1 0 "[ ]"
1 16 GLN 0.800 0.248 1 0 "[ ]"
1 17 ALA 0.416 0.214 1 0 "[ ]"
1 18 SER 0.511 0.234 1 0 "[ ]"
1 19 GLY 0.298 0.203 1 0 "[ ]"
1 20 ASN 2.308 1.755 1 1 [+]
1 21 HIS 0.733 0.287 1 0 "[ ]"
1 22 ALA 0.547 0.192 1 0 "[ ]"
1 23 ALA 0.792 0.302 1 0 "[ ]"
1 24 GLY 1.755 1.755 1 1 [+]
1 25 ILE 1.154 0.319 1 0 "[ ]"
1 26 LEU 0.480 0.255 1 0 "[ ]"
1 27 THR 0.037 0.037 1 0 "[ ]"
1 28 MET 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 1 PHE H1 1 1 PHE HA 2.500 . 2.700 2.271 2.271 2.271 . 0 0 "[ ]" 1
2 1 1 PHE H1 1 1 PHE QB 2.500 . 3.700 3.149 3.149 3.149 . 0 0 "[ ]" 1
3 1 2 SER H 1 2 SER HA 2.500 . 2.700 2.977 2.977 2.977 0.277 1 0 "[ ]" 1
4 1 2 SER H 1 2 SER QB 3.000 . 4.300 2.240 2.240 2.240 . 0 0 "[ ]" 1
5 1 3 GLY H 1 3 GLY QA 2.500 . 3.700 2.298 2.298 2.298 . 0 0 "[ ]" 1
6 1 4 PRO HA 1 4 PRO QG 3.000 . 4.300 3.513 3.513 3.513 . 0 0 "[ ]" 1
7 1 4 PRO HA 1 4 PRO QD 4.000 . 6.000 3.416 3.416 3.416 . 0 0 "[ ]" 1
8 1 5 PRO HA 1 5 PRO QG 3.000 . 4.300 3.523 3.523 3.523 . 0 0 "[ ]" 1
9 1 5 PRO HA 1 5 PRO QD 4.000 . 6.000 3.514 3.514 3.514 . 0 0 "[ ]" 1
10 1 7 LEU H 1 7 LEU HA 2.500 . 2.700 2.863 2.863 2.863 0.163 1 0 "[ ]" 1
11 1 7 LEU H 1 7 LEU QB 2.500 . 3.700 1.967 1.967 1.967 . 0 0 "[ ]" 1
12 1 7 LEU H 1 7 LEU HG 3.000 . 3.300 3.764 3.764 3.764 0.464 1 0 "[ ]" 1
13 1 7 LEU H 1 7 LEU QD 3.000 . 4.300 2.249 2.249 2.249 . 0 0 "[ ]" 1
14 1 7 LEU HA 1 7 LEU HG 3.000 . 3.300 2.019 2.019 2.019 . 0 0 "[ ]" 1
15 1 7 LEU HA 1 7 LEU QD 3.000 . 4.300 2.762 2.762 2.762 . 0 0 "[ ]" 1
16 1 7 LEU QB 1 7 LEU QD 2.500 . 3.700 1.821 1.821 1.821 . 0 0 "[ ]" 1
17 1 8 GLN H 1 8 GLN HA 2.500 . 2.700 2.776 2.776 2.776 0.076 1 0 "[ ]" 1
18 1 8 GLN H 1 8 GLN QB 2.500 . 3.700 2.005 2.005 2.005 . 0 0 "[ ]" 1
19 1 10 ARG H 1 10 ARG HA 2.500 . 2.700 2.814 2.814 2.814 0.114 1 0 "[ ]" 1
20 1 10 ARG H 1 10 ARG QB 2.500 . 3.700 2.141 2.141 2.141 . 0 0 "[ ]" 1
21 1 10 ARG H 1 10 ARG QG 3.000 . 4.300 3.893 3.893 3.893 . 0 0 "[ ]" 1
22 1 10 ARG H 1 10 ARG QD 3.000 . 4.300 4.297 4.297 4.297 . 0 0 "[ ]" 1
23 1 10 ARG HA 1 10 ARG QB 2.500 . 3.700 2.425 2.425 2.425 . 0 0 "[ ]" 1
24 1 10 ARG HA 1 10 ARG QG 3.000 . 4.300 2.290 2.290 2.290 . 0 0 "[ ]" 1
25 1 10 ARG HA 1 10 ARG QD 3.000 . 4.300 3.923 3.923 3.923 . 0 0 "[ ]" 1
26 1 10 ARG QB 1 10 ARG QD 3.000 . 4.300 2.153 2.153 2.153 . 0 0 "[ ]" 1
27 1 11 LEU H 1 11 LEU HA 2.500 . 2.700 2.851 2.851 2.851 0.151 1 0 "[ ]" 1
28 1 11 LEU H 1 11 LEU QB 2.500 . 3.700 2.193 2.193 2.193 . 0 0 "[ ]" 1
29 1 11 LEU H 1 11 LEU HG 3.000 . 3.300 2.349 2.349 2.349 . 0 0 "[ ]" 1
30 1 11 LEU H 1 11 LEU QD 3.000 . 4.300 3.137 3.137 3.137 . 0 0 "[ ]" 1
31 1 11 LEU HA 1 11 LEU QB 2.500 . 3.700 2.429 2.429 2.429 . 0 0 "[ ]" 1
32 1 11 LEU HA 1 11 LEU HG 3.000 . 3.300 2.748 2.748 2.748 . 0 0 "[ ]" 1
33 1 11 LEU HA 1 11 LEU QD 3.000 . 4.300 2.026 2.026 2.026 . 0 0 "[ ]" 1
34 1 12 GLN H 1 12 GLN HA . . 2.700 2.776 2.776 2.776 0.076 1 0 "[ ]" 1
35 1 12 GLN H 1 12 GLN QB 3.000 . 3.700 2.376 2.376 2.376 . 0 0 "[ ]" 1
36 1 13 ARG H 1 13 ARG HA 2.500 . 2.700 2.866 2.866 2.866 0.166 1 0 "[ ]" 1
37 1 13 ARG H 1 13 ARG QB 2.500 . 2.700 2.169 2.169 2.169 . 0 0 "[ ]" 1
38 1 13 ARG H 1 13 ARG QG 3.000 . 4.300 3.908 3.908 3.908 . 0 0 "[ ]" 1
39 1 13 ARG H 1 13 ARG QD 3.000 . 4.300 4.310 4.310 4.310 0.010 1 0 "[ ]" 1
40 1 13 ARG HA 1 13 ARG QB 2.500 . 3.700 2.344 2.344 2.344 . 0 0 "[ ]" 1
41 1 13 ARG HA 1 13 ARG QG 3.000 . 4.300 2.434 2.434 2.434 . 0 0 "[ ]" 1
42 1 13 ARG HA 1 13 ARG QD 3.000 . 4.300 4.031 4.031 4.031 . 0 0 "[ ]" 1
43 1 13 ARG QB 1 13 ARG QD 3.000 . 4.300 2.118 2.118 2.118 . 0 0 "[ ]" 1
44 1 14 LEU H 1 14 LEU HA 2.500 . 2.700 2.851 2.851 2.851 0.151 1 0 "[ ]" 1
45 1 14 LEU H 1 14 LEU QB 2.500 . 3.700 2.220 2.220 2.220 . 0 0 "[ ]" 1
46 1 14 LEU H 1 14 LEU HG . . 2.700 2.485 2.485 2.485 . 0 0 "[ ]" 1
47 1 14 LEU H 1 14 LEU QD 3.000 . 4.300 3.110 3.110 3.110 . 0 0 "[ ]" 1
48 1 14 LEU HA 1 14 LEU QB 2.500 . 3.700 2.197 2.197 2.197 . 0 0 "[ ]" 1
49 1 14 LEU HA 1 14 LEU HG 3.000 . 3.300 3.644 3.644 3.644 0.344 1 0 "[ ]" 1
50 1 14 LEU HA 1 14 LEU QD 3.000 . 4.300 3.219 3.219 3.219 . 0 0 "[ ]" 1
51 1 15 LEU H 1 15 LEU HA 2.500 . 2.700 2.902 2.902 2.902 0.202 1 0 "[ ]" 1
52 1 15 LEU H 1 15 LEU QB 2.500 . 3.700 2.317 2.317 2.317 . 0 0 "[ ]" 1
53 1 15 LEU H 1 15 LEU HG 3.000 . 3.300 2.178 2.178 2.178 . 0 0 "[ ]" 1
54 1 15 LEU H 1 15 LEU QD 3.000 . 4.300 3.055 3.055 3.055 . 0 0 "[ ]" 1
55 1 15 LEU HA 1 15 LEU QB 2.500 . 3.700 2.390 2.390 2.390 . 0 0 "[ ]" 1
56 1 15 LEU HA 1 15 LEU HG 3.000 . 3.300 2.833 2.833 2.833 . 0 0 "[ ]" 1
57 1 15 LEU HA 1 15 LEU QD 3.000 . 4.300 2.046 2.046 2.046 . 0 0 "[ ]" 1
58 1 16 GLN H 1 16 GLN HA 2.500 . 2.700 2.831 2.831 2.831 0.131 1 0 "[ ]" 1
59 1 16 GLN H 1 16 GLN QB 2.500 . 3.700 2.201 2.201 2.201 . 0 0 "[ ]" 1
60 1 17 ALA H 1 17 ALA HA 2.500 . 2.700 2.852 2.852 2.852 0.152 1 0 "[ ]" 1
61 1 17 ALA H 1 17 ALA MB 2.500 . 3.700 2.138 2.138 2.138 . 0 0 "[ ]" 1
62 1 18 SER H 1 18 SER HA 2.500 . 2.700 2.934 2.934 2.934 0.234 1 0 "[ ]" 1
63 1 18 SER H 1 18 SER QB 3.000 . 3.700 2.244 2.244 2.244 . 0 0 "[ ]" 1
64 1 20 ASN H 1 20 ASN HA 2.500 . 2.700 2.909 2.909 2.909 0.209 1 0 "[ ]" 1
65 1 20 ASN H 1 20 ASN QB 3.000 . 3.700 2.828 2.828 2.828 . 0 0 "[ ]" 1
66 1 21 HIS H 1 21 HIS HA 2.500 . 2.700 2.987 2.987 2.987 0.287 1 0 "[ ]" 1
67 1 21 HIS H 1 21 HIS QB 3.000 . 3.700 2.194 2.194 2.194 . 0 0 "[ ]" 1
68 1 22 ALA H 1 22 ALA HA 2.500 . 2.700 2.817 2.817 2.817 0.117 1 0 "[ ]" 1
69 1 22 ALA H 1 22 ALA MB 2.500 . 3.700 1.921 1.921 1.921 . 0 0 "[ ]" 1
70 1 23 ALA H 1 23 ALA HA 2.500 . 2.700 2.908 2.908 2.908 0.208 1 0 "[ ]" 1
71 1 23 ALA H 1 23 ALA MB 2.500 . 3.700 2.011 2.011 2.011 . 0 0 "[ ]" 1
72 1 24 GLY H 1 24 GLY QA 2.500 . 3.700 2.248 2.248 2.248 . 0 0 "[ ]" 1
73 1 25 ILE H 1 25 ILE HA 2.500 . 2.700 2.962 2.962 2.962 0.262 1 0 "[ ]" 1
74 1 25 ILE H 1 25 ILE HB 2.500 . 2.700 2.187 2.187 2.187 . 0 0 "[ ]" 1
75 1 25 ILE H 1 25 ILE QG 3.000 . 4.300 2.625 2.625 2.625 . 0 0 "[ ]" 1
76 1 25 ILE H 1 25 ILE MD 3.000 . 4.300 3.895 3.895 3.895 . 0 0 "[ ]" 1
77 1 25 ILE HA 1 25 ILE HB 2.500 . 2.700 3.019 3.019 3.019 0.319 1 0 "[ ]" 1
78 1 25 ILE HA 1 25 ILE QG 3.000 . 4.300 2.265 2.265 2.265 . 0 0 "[ ]" 1
79 1 25 ILE HA 1 25 ILE MD 3.000 . 4.300 1.953 1.953 1.953 . 0 0 "[ ]" 1
80 1 25 ILE HB 1 25 ILE MD 3.000 . 3.300 3.188 3.188 3.188 . 0 0 "[ ]" 1
81 1 26 LEU H 1 26 LEU HA 2.500 . 2.700 2.955 2.955 2.955 0.255 1 0 "[ ]" 1
82 1 26 LEU H 1 26 LEU QB 2.500 . 3.700 2.045 2.045 2.045 . 0 0 "[ ]" 1
83 1 26 LEU H 1 26 LEU HG 3.000 . 3.300 3.260 3.260 3.260 . 0 0 "[ ]" 1
84 1 26 LEU H 1 26 LEU QD 3.000 . 4.300 3.439 3.439 3.439 . 0 0 "[ ]" 1
85 1 26 LEU HA 1 26 LEU QB 2.500 . 3.700 2.521 2.521 2.521 . 0 0 "[ ]" 1
86 1 26 LEU HA 1 26 LEU HG 3.000 . 3.300 2.393 2.393 2.393 . 0 0 "[ ]" 1
87 1 26 LEU HA 1 26 LEU QD 3.000 . 4.300 2.247 2.247 2.247 . 0 0 "[ ]" 1
88 1 27 THR HA 1 27 THR HG1 2.500 . 3.700 2.201 2.201 2.201 . 0 0 "[ ]" 1
89 1 28 MET HA 1 28 MET QG 3.000 . 4.300 2.200 2.200 2.200 . 0 0 "[ ]" 1
90 1 8 GLN H 1 8 GLN QG 3.000 . 4.300 2.937 2.937 2.937 . 0 0 "[ ]" 1
91 1 12 GLN H 1 12 GLN QG 3.000 . 4.300 2.228 2.228 2.228 . 0 0 "[ ]" 1
92 1 16 GLN H 1 16 GLN QG 4.000 . 6.000 3.938 3.938 3.938 . 0 0 "[ ]" 1
93 1 27 THR H 1 27 THR HA 3.000 . 3.300 2.936 2.936 2.936 . 0 0 "[ ]" 1
94 1 28 MET H 1 28 MET HA 3.000 . 3.300 2.752 2.752 2.752 . 0 0 "[ ]" 1
95 1 1 PHE HA 1 2 SER H 4.000 . 5.000 3.561 3.561 3.561 . 0 0 "[ ]" 1
96 1 2 SER HA 1 3 GLY H 2.500 . 2.700 2.664 2.664 2.664 . 0 0 "[ ]" 1
97 1 5 PRO HA 1 6 GLY H 2.500 . 2.700 3.025 3.025 3.025 0.325 1 0 "[ ]" 1
98 1 6 GLY QA 1 7 LEU H 2.500 . 3.700 2.781 2.781 2.781 . 0 0 "[ ]" 1
99 1 7 LEU HA 1 8 GLN H 3.000 . 3.300 3.480 3.480 3.480 0.180 1 0 "[ ]" 1
100 1 8 GLN HA 1 9 GLY H 3.000 . 3.300 3.456 3.456 3.456 0.156 1 0 "[ ]" 1
101 1 9 GLY QA 1 10 ARG H 2.500 . 3.700 2.475 2.475 2.475 . 0 0 "[ ]" 1
102 1 10 ARG HA 1 11 LEU H 3.000 . 3.300 3.459 3.459 3.459 0.159 1 0 "[ ]" 1
103 1 11 LEU HA 1 12 GLN H 3.000 . 3.300 3.521 3.521 3.521 0.221 1 0 "[ ]" 1
104 1 12 GLN HA 1 13 ARG H 3.000 . 3.300 3.488 3.488 3.488 0.188 1 0 "[ ]" 1
105 1 13 ARG HA 1 14 LEU H 3.000 . 3.300 3.523 3.523 3.523 0.223 1 0 "[ ]" 1
106 1 14 LEU HA 1 15 LEU H 3.000 . 3.300 3.482 3.482 3.482 0.182 1 0 "[ ]" 1
107 1 15 LEU HA 1 16 GLN H 3.000 . 3.300 3.548 3.548 3.548 0.248 1 0 "[ ]" 1
108 1 16 GLN HA 1 17 ALA H 3.000 . 3.300 3.514 3.514 3.514 0.214 1 0 "[ ]" 1
109 1 17 ALA HA 1 18 SER H 4.000 . 5.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
110 1 18 SER HA 1 19 GLY H 2.500 . 2.700 2.903 2.903 2.903 0.203 1 0 "[ ]" 1
111 1 19 GLY QA 1 20 ASN H 2.500 . 3.700 2.870 2.870 2.870 . 0 0 "[ ]" 1
112 1 20 ASN HA 1 21 HIS H 3.000 . 3.300 3.529 3.529 3.529 0.229 1 0 "[ ]" 1
113 1 21 HIS HA 1 22 ALA H 2.500 . 2.700 2.892 2.892 2.892 0.192 1 0 "[ ]" 1
114 1 22 ALA HA 1 23 ALA H 3.000 . 3.300 3.473 3.473 3.473 0.173 1 0 "[ ]" 1
115 1 23 ALA HA 1 24 GLY H 4.000 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
116 1 24 GLY QA 1 25 ILE H 4.000 . 6.000 2.918 2.918 2.918 . 0 0 "[ ]" 1
117 1 25 ILE HA 1 26 LEU H 3.000 . 3.300 3.488 3.488 3.488 0.188 1 0 "[ ]" 1
118 1 26 LEU HA 1 27 THR H 3.000 . 3.300 3.337 3.337 3.337 0.037 1 0 "[ ]" 1
119 1 27 THR HA 1 28 MET H 3.000 . 3.300 3.024 3.024 3.024 . 0 0 "[ ]" 1
120 1 9 GLY QA 1 11 LEU H 4.000 . 6.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
121 1 23 ALA HA 1 25 ILE H 3.000 . 3.300 3.602 3.602 3.602 0.302 1 0 "[ ]" 1
122 1 7 LEU HA 1 10 ARG H 4.000 . 5.000 3.952 3.952 3.952 . 0 0 "[ ]" 1
123 1 8 GLN HA 1 11 LEU H 4.000 . 5.000 3.594 3.594 3.594 . 0 0 "[ ]" 1
124 1 9 GLY QA 1 12 GLN H 4.000 . 6.000 3.760 3.760 3.760 . 0 0 "[ ]" 1
125 1 10 ARG HA 1 13 ARG H 4.000 . 5.000 3.766 3.766 3.766 . 0 0 "[ ]" 1
126 1 11 LEU HA 1 14 LEU H 4.000 . 5.000 3.820 3.820 3.820 . 0 0 "[ ]" 1
127 1 12 GLN HA 1 15 LEU H 4.000 . 5.000 3.799 3.799 3.799 . 0 0 "[ ]" 1
128 1 13 ARG HA 1 16 GLN H 4.000 . 5.000 3.902 3.902 3.902 . 0 0 "[ ]" 1
129 1 14 LEU HA 1 17 ALA H 4.000 . 5.000 3.906 3.906 3.906 . 0 0 "[ ]" 1
130 1 15 LEU HA 1 18 SER H 4.000 . 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
131 1 17 ALA HA 1 20 ASN H 4.000 . 5.000 4.122 4.122 4.122 . 0 0 "[ ]" 1
132 1 22 ALA HA 1 25 ILE H 3.000 . 3.300 3.339 3.339 3.339 0.039 1 0 "[ ]" 1
133 1 24 GLY QA 1 27 THR H 4.000 . 6.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
134 1 5 PRO QB 1 6 GLY H 3.000 . 4.300 3.868 3.868 3.868 . 0 0 "[ ]" 1
135 1 7 LEU QB 1 8 GLN H 3.000 . 4.300 1.821 1.821 1.821 . 0 0 "[ ]" 1
136 1 8 GLN QB 1 9 GLY H 2.500 . 3.700 2.875 2.875 2.875 . 0 0 "[ ]" 1
137 1 10 ARG QB 1 11 LEU H 2.500 . 3.700 2.618 2.618 2.618 . 0 0 "[ ]" 1
138 1 11 LEU QB 1 12 GLN H 3.000 . 4.300 1.958 1.958 1.958 . 0 0 "[ ]" 1
139 1 12 GLN QB 1 13 ARG H 2.500 . 3.700 2.619 2.619 2.619 . 0 0 "[ ]" 1
140 1 13 ARG QB 1 14 LEU H 3.000 . 4.300 1.983 1.983 1.983 . 0 0 "[ ]" 1
141 1 14 LEU QB 1 15 LEU H 4.000 . 6.000 3.411 3.411 3.411 . 0 0 "[ ]" 1
142 1 15 LEU QB 1 16 GLN H 2.500 . 3.700 2.068 2.068 2.068 . 0 0 "[ ]" 1
143 1 16 GLN QB 1 17 ALA H 3.000 . 4.300 2.340 2.340 2.340 . 0 0 "[ ]" 1
144 1 17 ALA MB 1 18 SER H 2.500 . 3.700 2.292 2.292 2.292 . 0 0 "[ ]" 1
145 1 18 SER QB 1 19 GLY H 4.000 . 6.000 3.712 3.712 3.712 . 0 0 "[ ]" 1
146 1 20 ASN QB 1 21 HIS H 4.000 . 6.000 1.860 1.860 1.860 . 0 0 "[ ]" 1
147 1 21 HIS QB 1 22 ALA H 3.000 . 4.300 3.750 3.750 3.750 . 0 0 "[ ]" 1
148 1 22 ALA MB 1 23 ALA H 4.000 . 6.000 2.728 2.728 2.728 . 0 0 "[ ]" 1
149 1 25 ILE HB 1 26 LEU H 4.000 . 6.000 2.666 2.666 2.666 . 0 0 "[ ]" 1
150 1 26 LEU QB 1 27 THR H 4.000 . 6.000 3.305 3.305 3.305 . 0 0 "[ ]" 1
151 1 5 PRO QG 1 6 GLY H 3.000 . 4.300 3.905 3.905 3.905 . 0 0 "[ ]" 1
152 1 7 LEU HG 1 8 GLN H 3.000 . 4.300 4.279 4.279 4.279 . 0 0 "[ ]" 1
153 1 8 GLN QG 1 9 GLY H 4.000 . 6.000 4.451 4.451 4.451 . 0 0 "[ ]" 1
154 1 11 LEU HG 1 12 GLN H 3.000 . 4.300 4.270 4.270 4.270 . 0 0 "[ ]" 1
155 1 14 LEU HG 1 15 LEU H 3.000 . 4.300 1.865 1.865 1.865 . 0 0 "[ ]" 1
156 1 6 GLY H 1 7 LEU H 2.500 . 2.700 1.945 1.945 1.945 . 0 0 "[ ]" 1
157 1 7 LEU H 1 8 GLN H 3.000 . 3.300 3.316 3.316 3.316 0.016 1 0 "[ ]" 1
158 1 8 GLN H 1 9 GLY H 2.500 . 2.700 2.745 2.745 2.745 0.045 1 0 "[ ]" 1
159 1 9 GLY H 1 10 ARG H 2.500 . 2.700 2.798 2.798 2.798 0.098 1 0 "[ ]" 1
160 1 10 ARG H 1 11 LEU H 2.500 . 2.700 2.624 2.624 2.624 . 0 0 "[ ]" 1
161 1 11 LEU H 1 12 GLN H 3.000 . 3.300 2.955 2.955 2.955 . 0 0 "[ ]" 1
162 1 12 GLN H 1 13 ARG H 2.500 . 2.700 2.741 2.741 2.741 0.041 1 0 "[ ]" 1
163 1 13 ARG H 1 14 LEU H 2.500 . 2.700 2.807 2.807 2.807 0.107 1 0 "[ ]" 1
164 1 14 LEU H 1 15 LEU H 3.000 . 3.300 2.607 2.607 2.607 . 0 0 "[ ]" 1
165 1 15 LEU H 1 16 GLN H 2.500 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1
166 1 16 GLN H 1 17 ALA H 3.000 . 3.300 2.729 2.729 2.729 . 0 0 "[ ]" 1
167 1 17 ALA H 1 18 SER H 4.000 . 5.000 2.727 2.727 2.727 . 0 0 "[ ]" 1
168 1 18 SER H 1 19 GLY H 2.500 . 2.700 2.774 2.774 2.774 0.074 1 0 "[ ]" 1
169 1 19 GLY H 1 20 ASN H 3.000 . 3.300 1.866 1.866 1.866 . 0 0 "[ ]" 1
170 1 20 ASN H 1 21 HIS H 2.500 . 2.700 2.607 2.607 2.607 . 0 0 "[ ]" 1
171 1 21 HIS H 1 22 ALA H 2.500 . 2.700 2.725 2.725 2.725 0.025 1 0 "[ ]" 1
172 1 22 ALA H 1 23 ALA H 2.500 . 2.700 2.643 2.643 2.643 . 0 0 "[ ]" 1
173 1 23 ALA H 1 24 GLY H 3.000 . 3.300 2.575 2.575 2.575 . 0 0 "[ ]" 1
174 1 25 ILE H 1 26 LEU H 2.500 . 2.700 2.191 2.191 2.191 . 0 0 "[ ]" 1
175 1 26 LEU H 1 27 THR H 3.000 . 3.300 2.395 2.395 2.395 . 0 0 "[ ]" 1
176 1 27 THR H 1 28 MET H 4.000 . 5.000 2.024 2.024 2.024 . 0 0 "[ ]" 1
177 1 6 GLY H 1 8 GLN H 4.000 . 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1
178 1 7 LEU H 1 9 GLY H 4.000 . 5.000 3.551 3.551 3.551 . 0 0 "[ ]" 1
179 1 8 GLN H 1 10 ARG H 4.000 . 5.000 4.879 4.879 4.879 . 0 0 "[ ]" 1
180 1 9 GLY H 1 11 LEU H 4.000 . 5.000 3.465 3.465 3.465 . 0 0 "[ ]" 1
181 1 10 ARG H 1 12 GLN H 4.000 . 5.000 4.904 4.904 4.904 . 0 0 "[ ]" 1
182 1 11 LEU H 1 13 ARG H 4.000 . 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
183 1 12 GLN H 1 14 LEU H 4.000 . 5.000 4.790 4.790 4.790 . 0 0 "[ ]" 1
184 1 13 ARG H 1 15 LEU H 4.000 . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 1
185 1 14 LEU H 1 16 GLN H 4.000 . 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 1
186 1 15 LEU H 1 17 ALA H 4.000 . 5.000 3.870 3.870 3.870 . 0 0 "[ ]" 1
187 1 16 GLN H 1 18 SER H 4.000 . 5.000 4.224 4.224 4.224 . 0 0 "[ ]" 1
188 1 17 ALA H 1 19 GLY H 4.000 . 5.000 3.987 3.987 3.987 . 0 0 "[ ]" 1
189 1 20 ASN H 1 22 ALA H 4.000 . 5.000 2.513 2.513 2.513 . 0 0 "[ ]" 1
190 1 23 ALA H 1 25 ILE H 3.000 . 3.300 3.344 3.344 3.344 0.044 1 0 "[ ]" 1
191 1 25 ILE H 1 27 THR H 4.000 . 5.000 3.426 3.426 3.426 . 0 0 "[ ]" 1
192 1 26 LEU H 1 28 MET H 4.000 . 5.000 4.047 4.047 4.047 . 0 0 "[ ]" 1
193 1 8 GLN H 1 11 LEU H 4.000 . 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 1
194 1 9 GLY H 1 12 GLN H 4.000 . 5.000 4.448 4.448 4.448 . 0 0 "[ ]" 1
195 1 10 ARG H 1 13 ARG H 4.000 . 5.000 4.561 4.561 4.561 . 0 0 "[ ]" 1
196 1 11 LEU H 1 14 LEU H 4.000 . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
197 1 12 GLN H 1 15 LEU H 4.000 . 5.000 4.495 4.495 4.495 . 0 0 "[ ]" 1
198 1 14 LEU H 1 17 ALA H 4.000 . 5.000 4.592 4.592 4.592 . 0 0 "[ ]" 1
199 1 15 LEU H 1 18 SER H 4.000 . 5.000 4.173 4.173 4.173 . 0 0 "[ ]" 1
200 1 16 GLN H 1 19 GLY H 4.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
201 1 17 ALA H 1 20 ASN H 4.000 . 5.000 5.050 5.050 5.050 0.050 1 0 "[ ]" 1
202 1 19 GLY H 1 22 ALA H 4.000 . 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
203 1 20 ASN H 1 23 ALA H 4.000 . 5.000 5.064 5.064 5.064 0.064 1 0 "[ ]" 1
204 1 22 ALA H 1 25 ILE H 4.000 . 5.000 4.474 4.474 4.474 . 0 0 "[ ]" 1
205 1 24 GLY H 1 27 THR H 4.000 . 5.000 4.709 4.709 4.709 . 0 0 "[ ]" 1
206 1 25 ILE H 1 28 MET H 4.000 . 5.000 4.448 4.448 4.448 . 0 0 "[ ]" 1
207 1 8 GLN H 1 12 GLN H 4.000 . 5.000 5.383 5.383 5.383 0.383 1 0 "[ ]" 1
208 1 11 LEU H 1 15 LEU H 4.000 . 5.000 5.195 5.195 5.195 0.195 1 0 "[ ]" 1
209 1 12 GLN H 1 16 GLN H 4.000 . 5.000 5.142 5.142 5.142 0.142 1 0 "[ ]" 1
210 1 17 ALA H 1 21 HIS H 4.000 . 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
211 1 20 ASN H 1 24 GLY H 4.000 . 5.000 6.755 6.755 6.755 1.755 1 1 [+] 1
212 1 7 LEU HA 1 10 ARG QB 4.000 . 6.000 3.215 3.215 3.215 . 0 0 "[ ]" 1
213 1 8 GLN HA 1 11 LEU QB 4.000 . 6.000 1.898 1.898 1.898 . 0 0 "[ ]" 1
214 1 9 GLY QA 1 12 GLN QB 4.000 . 6.000 2.881 2.881 2.881 . 0 0 "[ ]" 1
215 1 10 ARG HA 1 13 ARG QB 4.000 . 6.000 2.154 2.154 2.154 . 0 0 "[ ]" 1
216 1 11 LEU HA 1 14 LEU QB 4.000 . 6.000 3.991 3.991 3.991 . 0 0 "[ ]" 1
217 1 12 GLN HA 1 15 LEU QB 4.000 . 6.000 2.252 2.252 2.252 . 0 0 "[ ]" 1
218 1 13 ARG HA 1 16 GLN QB 4.000 . 6.000 3.020 3.020 3.020 . 0 0 "[ ]" 1
219 1 14 LEU HA 1 17 ALA MB 4.000 . 6.000 2.460 2.460 2.460 . 0 0 "[ ]" 1
220 1 15 LEU HA 1 18 SER QB 4.000 . 6.000 3.390 3.390 3.390 . 0 0 "[ ]" 1
221 1 24 GLY QA 1 27 THR HB 4.000 . 6.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
222 1 25 ILE HA 1 28 MET QB 4.000 . 6.000 3.027 3.027 3.027 . 0 0 "[ ]" 1
223 1 3 GLY QA 1 4 PRO QD 4.000 . 6.000 2.025 2.025 2.025 . 0 0 "[ ]" 1
224 1 4 PRO HA 1 5 PRO QD 4.000 . 6.000 1.923 1.923 1.923 . 0 0 "[ ]" 1
225 1 17 ALA HA 1 25 ILE QG 4.000 . 6.000 2.113 2.113 2.113 . 0 0 "[ ]" 1
226 1 17 ALA HA 1 21 HIS QB 4.000 . 6.000 3.156 3.156 3.156 . 0 0 "[ ]" 1
227 1 17 ALA MB 1 25 ILE QG 4.000 . 6.000 2.019 2.019 2.019 . 0 0 "[ ]" 1
228 1 17 ALA MB 1 25 ILE MD 4.000 . 6.000 2.561 2.561 2.561 . 0 0 "[ ]" 1
229 1 18 SER HA 1 22 ALA MB 4.000 . 6.000 2.271 2.271 2.271 . 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 26
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 2.144
_Distance_constraint_stats_list.Viol_max 0.759
_Distance_constraint_stats_list.Viol_rms 0.2080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0824
_Distance_constraint_stats_list.Viol_average_violations_only 0.3573
_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 0.000 0.000 . 0 "[ ]"
1 7 LEU 0.000 0.000 . 0 "[ ]"
1 8 GLN 0.000 0.000 . 0 "[ ]"
1 9 GLY 0.000 0.000 . 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 11 LEU 0.086 0.086 1 0 "[ ]"
1 12 GLN 0.000 0.000 . 0 "[ ]"
1 13 ARG 0.000 0.000 . 0 "[ ]"
1 14 LEU 0.000 0.000 . 0 "[ ]"
1 15 LEU 0.105 0.086 1 0 "[ ]"
1 16 GLN 0.000 0.000 . 0 "[ ]"
1 17 ALA 0.000 0.000 . 0 "[ ]"
1 18 SER 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.019 0.019 1 0 "[ ]"
1 20 ASN 0.000 0.000 . 0 "[ ]"
1 21 HIS 0.582 0.582 1 1 [+]
1 22 ALA 0.759 0.759 1 1 [+]
1 23 ALA 0.537 0.537 1 1 [+]
1 24 GLY 0.160 0.160 1 0 "[ ]"
1 25 ILE 0.582 0.582 1 1 [+]
1 26 LEU 0.759 0.759 1 1 [+]
1 27 THR 0.537 0.537 1 1 [+]
1 28 MET 0.160 0.160 1 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 GLY O 1 10 ARG N 3.300 2.500 3.500 2.505 2.505 2.505 . 0 0 "[ ]" 2
2 1 7 LEU O 1 11 LEU N 3.300 2.500 3.500 2.527 2.527 2.527 . 0 0 "[ ]" 2
3 1 8 GLN O 1 12 GLN N 3.300 2.500 3.500 2.577 2.577 2.577 . 0 0 "[ ]" 2
4 1 9 GLY O 1 13 ARG N 3.300 2.500 3.500 2.514 2.514 2.514 . 0 0 "[ ]" 2
5 1 10 ARG O 1 14 LEU N 3.300 2.500 3.500 2.538 2.538 2.538 . 0 0 "[ ]" 2
6 1 11 LEU O 1 15 LEU N 3.300 2.500 3.500 2.414 2.414 2.414 0.086 1 0 "[ ]" 2
7 1 12 GLN O 1 16 GLN N 3.300 2.500 3.500 2.583 2.583 2.583 . 0 0 "[ ]" 2
8 1 13 ARG O 1 17 ALA N 3.300 2.500 3.500 2.535 2.535 2.535 . 0 0 "[ ]" 2
9 1 14 LEU O 1 18 SER N 3.300 2.500 3.500 2.568 2.568 2.568 . 0 0 "[ ]" 2
10 1 15 LEU O 1 19 GLY N 3.300 2.500 3.500 2.481 2.481 2.481 0.019 1 0 "[ ]" 2
11 1 16 GLN O 1 20 ASN N 3.300 2.500 3.500 2.517 2.517 2.517 . 0 0 "[ ]" 2
12 1 6 GLY O 1 10 ARG H 2.300 . 2.500 1.644 1.644 1.644 . 0 0 "[ ]" 2
13 1 7 LEU O 1 11 LEU H 2.300 . 2.500 1.619 1.619 1.619 . 0 0 "[ ]" 2
14 1 8 GLN O 1 12 GLN H 2.300 . 2.500 1.731 1.731 1.731 . 0 0 "[ ]" 2
15 1 9 GLY O 1 13 ARG H 2.300 . 2.500 1.653 1.653 1.653 . 0 0 "[ ]" 2
16 1 10 ARG O 1 14 LEU H 2.300 . 2.500 1.652 1.652 1.652 . 0 0 "[ ]" 2
17 1 11 LEU O 1 15 LEU H 2.300 . 2.500 1.506 1.506 1.506 . 0 0 "[ ]" 2
18 1 12 GLN O 1 16 GLN H 2.300 . 2.500 1.744 1.744 1.744 . 0 0 "[ ]" 2
19 1 13 ARG O 1 17 ALA H 2.300 . 2.500 1.665 1.665 1.665 . 0 0 "[ ]" 2
20 1 14 LEU O 1 18 SER H 2.300 . 2.500 1.759 1.759 1.759 . 0 0 "[ ]" 2
21 1 15 LEU O 1 19 GLY H 2.300 . 2.500 2.485 2.485 2.485 . 0 0 "[ ]" 2
22 1 16 GLN O 1 20 ASN H 2.300 . 2.500 2.333 2.333 2.333 . 0 0 "[ ]" 2
23 1 21 HIS O 1 25 ILE H . 2.500 2.500 1.918 1.918 1.918 0.582 1 1 [+] 2
24 1 22 ALA O 1 26 LEU H . 2.500 2.500 1.741 1.741 1.741 0.759 1 1 [+] 2
25 1 23 ALA O 1 27 THR H . 2.500 2.500 1.963 1.963 1.963 0.537 1 1 [+] 2
26 1 24 GLY O 1 28 MET H . 2.500 2.500 2.340 2.340 2.340 0.160 1 0 "[ ]" 2
stop_
save_
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