NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598267 |
2n6p   |
25776 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n6p
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 138
_Distance_constraint_stats_list.Viol_count 402
_Distance_constraint_stats_list.Viol_total 129.761
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0161
_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 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.039 0.013 5 0 "[ . 1 . 2]"
1 5 GLY 0.053 0.010 11 0 "[ . 1 . 2]"
1 6 ASP 0.039 0.013 5 0 "[ . 1 . 2]"
1 7 PHE 0.015 0.005 13 0 "[ . 1 . 2]"
1 8 ILE 0.025 0.006 13 0 "[ . 1 . 2]"
1 9 ILE 0.014 0.006 3 0 "[ . 1 . 2]"
1 10 ARG 0.033 0.006 8 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 0.161 0.033 5 0 "[ . 1 . 2]"
1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LEU 0.240 0.020 9 0 "[ . 1 . 2]"
1 48 THR 0.033 0.006 8 0 "[ . 1 . 2]"
1 49 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 TYR 0.089 0.020 10 0 "[ . 1 . 2]"
1 52 MET 0.053 0.010 11 0 "[ . 1 . 2]"
1 53 PHE 0.235 0.053 4 0 "[ . 1 . 2]"
1 54 ALA 0.305 0.108 17 0 "[ . 1 . 2]"
1 55 ASP 1.311 0.123 6 0 "[ . 1 . 2]"
1 56 LYS 2.120 0.123 6 0 "[ . 1 . 2]"
1 57 TRP 0.259 0.108 17 0 "[ . 1 . 2]"
1 58 GLY 0.073 0.018 5 0 "[ . 1 . 2]"
1 59 VAL 0.088 0.028 6 0 "[ . 1 . 2]"
1 60 GLU 0.092 0.020 10 0 "[ . 1 . 2]"
1 61 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 ALA 0.179 0.020 9 0 "[ . 1 . 2]"
1 64 ALA 0.061 0.011 8 0 "[ . 1 . 2]"
1 65 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 LEU 0.084 0.016 15 0 "[ . 1 . 2]"
1 95 LEU 0.028 0.015 4 0 "[ . 1 . 2]"
1 96 LEU 0.084 0.023 5 0 "[ . 1 . 2]"
1 97 GLN 0.073 0.018 5 0 "[ . 1 . 2]"
1 98 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 TYR 0.845 0.099 5 0 "[ . 1 . 2]"
1 101 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 102 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 103 GLY 0.500 0.056 2 0 "[ . 1 . 2]"
1 104 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 SER 0.500 0.056 2 0 "[ . 1 . 2]"
1 107 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 109 GLN 0.079 0.021 7 0 "[ . 1 . 2]"
1 111 TYR 0.061 0.007 1 0 "[ . 1 . 2]"
1 112 GLY 0.229 0.036 7 0 "[ . 1 . 2]"
1 113 GLY 0.094 0.015 8 0 "[ . 1 . 2]"
1 114 LEU 0.084 0.023 5 0 "[ . 1 . 2]"
1 115 GLY 0.007 0.005 7 0 "[ . 1 . 2]"
1 116 VAL 0.084 0.016 15 0 "[ . 1 . 2]"
1 117 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 118 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 122 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 123 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 126 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 127 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 130 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 131 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 132 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 133 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 134 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 136 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 137 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 142 ASP 0.006 0.005 11 0 "[ . 1 . 2]"
1 143 SER 0.006 0.005 11 0 "[ . 1 . 2]"
1 144 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 145 GLY 0.069 0.014 13 0 "[ . 1 . 2]"
1 146 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 147 ALA 0.007 0.005 7 0 "[ . 1 . 2]"
1 148 GLY 0.000 0.000 13 0 "[ . 1 . 2]"
1 149 GLU 0.020 0.008 11 0 "[ . 1 . 2]"
1 150 LEU 0.074 0.015 8 0 "[ . 1 . 2]"
1 151 GLY 0.020 0.007 1 0 "[ . 1 . 2]"
1 152 PHE 0.101 0.022 17 0 "[ . 1 . 2]"
1 153 ASP 0.048 0.007 11 0 "[ . 1 . 2]"
1 154 TYR 0.079 0.021 7 0 "[ . 1 . 2]"
1 155 MET 1.167 0.100 9 0 "[ . 1 . 2]"
1 156 LEU 0.103 0.015 17 0 "[ . 1 . 2]"
1 157 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 158 GLU 0.488 0.037 7 0 "[ . 1 . 2]"
1 159 HIS 0.193 0.015 18 0 "[ . 1 . 2]"
1 160 ALA 0.578 0.037 7 0 "[ . 1 . 2]"
1 161 LEU 0.002 0.002 14 0 "[ . 1 . 2]"
1 162 PHE 1.167 0.100 9 0 "[ . 1 . 2]"
1 163 ASN 0.036 0.009 17 0 "[ . 1 . 2]"
1 164 MET 0.175 0.022 17 0 "[ . 1 . 2]"
1 166 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 167 TRP 0.002 0.002 3 0 "[ . 1 . 2]"
1 168 TYR 0.000 0.000 13 0 "[ . 1 . 2]"
1 171 ILE 0.069 0.014 13 0 "[ . 1 . 2]"
1 172 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 184 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 185 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 190 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 191 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 192 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 193 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 199 TYR 0.002 0.002 3 0 "[ . 1 . 2]"
1 202 GLY 0.074 0.008 14 0 "[ . 1 . 2]"
1 203 PHE 0.174 0.033 5 0 "[ . 1 . 2]"
1 204 GLY 0.019 0.004 12 0 "[ . 1 . 2]"
1 205 TYR 0.014 0.006 3 0 "[ . 1 . 2]"
1 206 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 207 PHE 0.015 0.005 13 0 "[ . 1 . 2]"
1 208 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 209 GLU 0.000 0.000 . 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 3 LYS H 1 4 ALA H 1.800 . 5.000 4.373 4.282 4.537 . 0 0 "[ . 1 . 2]" 1
2 1 3 LYS H 1 6 ASP H 1.800 . 5.000 4.620 4.182 4.937 . 0 0 "[ . 1 . 2]" 1
3 1 4 ALA H 1 5 GLY H 1.800 . 5.000 4.562 4.432 4.637 . 0 0 "[ . 1 . 2]" 1
4 1 4 ALA H 1 6 ASP H 1.800 . 5.000 4.927 4.702 5.013 0.013 5 0 "[ . 1 . 2]" 1
5 1 5 GLY H 1 6 ASP H 1.800 . 5.000 2.337 2.135 2.505 . 0 0 "[ . 1 . 2]" 1
6 1 5 GLY H 1 52 MET H 1.800 . 5.000 4.939 4.168 5.010 0.010 11 0 "[ . 1 . 2]" 1
7 1 6 ASP H 1 52 MET H 1.800 . 5.000 4.114 3.540 4.431 . 0 0 "[ . 1 . 2]" 1
8 1 7 PHE H 1 8 ILE H 1.800 . 5.000 4.299 4.027 4.445 . 0 0 "[ . 1 . 2]" 1
9 1 7 PHE H 1 207 PHE H 1.800 . 5.000 4.861 4.487 5.005 0.005 13 0 "[ . 1 . 2]" 1
10 1 8 ILE H 1 9 ILE H 1.800 . 5.000 4.363 4.170 4.476 . 0 0 "[ . 1 . 2]" 1
11 1 8 ILE H 1 50 THR H 1.800 . 5.000 3.686 3.139 4.290 . 0 0 "[ . 1 . 2]" 1
12 1 8 ILE H 1 51 TYR H 1.800 . 5.000 4.941 4.735 5.006 0.006 13 0 "[ . 1 . 2]" 1
13 1 9 ILE H 1 205 TYR H 1.800 . 3.500 3.258 2.646 3.506 0.006 3 0 "[ . 1 . 2]" 1
14 1 10 ARG H 1 11 GLY H 1.800 . 5.000 4.379 3.960 4.568 . 0 0 "[ . 1 . 2]" 1
15 1 10 ARG H 1 48 THR H 1.800 . 3.500 3.386 3.001 3.506 0.006 8 0 "[ . 1 . 2]" 1
16 1 10 ARG H 1 49 PHE H 1.800 . 5.000 4.728 4.161 4.982 . 0 0 "[ . 1 . 2]" 1
17 1 11 GLY H 1 12 GLY H 1.800 . 5.000 4.208 4.005 4.541 . 0 0 "[ . 1 . 2]" 1
18 1 11 GLY H 1 203 PHE H 1.800 . 3.500 3.023 2.493 3.494 . 0 0 "[ . 1 . 2]" 1
19 1 12 GLY H 1 203 PHE H 1.800 . 3.500 3.508 3.495 3.533 0.033 5 0 "[ . 1 . 2]" 1
20 1 19 ASP H 1 20 ASP H 1.800 . 3.500 2.534 1.995 3.354 . 0 0 "[ . 1 . 2]" 1
21 1 20 ASP H 1 21 SER H 1.800 . 5.000 2.437 2.031 2.815 . 0 0 "[ . 1 . 2]" 1
22 1 24 ASP H 1 25 ILE H 1.800 . 5.000 3.846 2.119 4.577 . 0 0 "[ . 1 . 2]" 1
23 1 25 ILE H 1 26 LYS H 1.800 . 3.500 2.429 1.945 3.344 . 0 0 "[ . 1 . 2]" 1
24 1 27 LEU H 1 28 ASP H 1.800 . 5.000 3.526 1.995 4.602 . 0 0 "[ . 1 . 2]" 1
25 1 39 VAL H 1 40 ASP H 1.800 . 3.500 2.239 1.996 2.919 . 0 0 "[ . 1 . 2]" 1
26 1 47 LEU H 1 63 ALA H 1.800 . 3.500 3.482 3.160 3.520 0.020 9 0 "[ . 1 . 2]" 1
27 1 47 LEU H 1 64 ALA H 1.800 . 5.000 4.945 4.689 5.011 0.011 8 0 "[ . 1 . 2]" 1
28 1 48 THR H 1 49 PHE H 1.800 . 5.000 4.316 4.173 4.442 . 0 0 "[ . 1 . 2]" 1
29 1 49 PHE H 1 50 THR H 1.800 . 5.000 4.387 4.055 4.592 . 0 0 "[ . 1 . 2]" 1
30 1 49 PHE H 1 61 LEU H 1.800 . 3.500 2.737 2.195 3.343 . 0 0 "[ . 1 . 2]" 1
31 1 50 THR H 1 51 TYR H 1.800 . 5.000 4.392 3.950 4.574 . 0 0 "[ . 1 . 2]" 1
32 1 51 TYR H 1 52 MET H 1.800 . 5.000 3.931 3.573 4.473 . 0 0 "[ . 1 . 2]" 1
33 1 51 TYR H 1 59 VAL H 1.800 . 3.500 2.497 2.149 3.103 . 0 0 "[ . 1 . 2]" 1
34 1 51 TYR H 1 60 GLU H 1.800 . 5.000 4.853 4.478 5.020 0.020 10 0 "[ . 1 . 2]" 1
35 1 52 MET H 1 53 PHE H 1.800 . 5.000 4.528 4.165 4.595 . 0 0 "[ . 1 . 2]" 1
36 1 53 PHE H 1 54 ALA H 1.800 . 5.000 4.473 4.386 4.543 . 0 0 "[ . 1 . 2]" 1
37 1 53 PHE H 1 56 LYS H 1.800 . 5.000 4.788 4.023 5.053 0.053 4 0 "[ . 1 . 2]" 1
38 1 53 PHE H 1 57 TRP H 1.800 . 5.000 3.225 2.706 3.640 . 0 0 "[ . 1 . 2]" 1
39 1 53 PHE H 1 59 VAL H 1.800 . 5.000 4.921 4.391 5.028 0.028 6 0 "[ . 1 . 2]" 1
40 1 54 ALA H 1 55 ASP H 1.800 . 5.000 4.483 4.068 4.627 . 0 0 "[ . 1 . 2]" 1
41 1 54 ALA H 1 56 LYS H 1.800 . 5.000 4.930 4.451 5.024 0.024 14 0 "[ . 1 . 2]" 1
42 1 54 ALA H 1 57 TRP H 1.800 . 5.000 4.712 4.440 5.108 0.108 17 0 "[ . 1 . 2]" 1
43 1 55 ASP H 1 56 LYS H 1.800 . 3.500 3.416 2.532 3.623 0.123 6 0 "[ . 1 . 2]" 1
44 1 55 ASP H 1 57 TRP H 1.800 . 5.000 4.771 3.701 5.010 0.010 20 0 "[ . 1 . 2]" 1
45 1 56 LYS H 1 57 TRP H 1.800 . 3.500 1.930 1.809 2.282 . 0 0 "[ . 1 . 2]" 1
46 1 56 LYS H 1 99 TYR H 1.800 . 5.000 4.968 4.320 5.099 0.099 5 0 "[ . 1 . 2]" 1
47 1 57 TRP H 1 58 GLY H 1.800 . 5.000 4.478 4.348 4.564 . 0 0 "[ . 1 . 2]" 1
48 1 57 TRP H 1 99 TYR H 1.800 . 5.000 4.582 4.286 5.017 0.017 3 0 "[ . 1 . 2]" 1
49 1 58 GLY H 1 59 VAL H 1.800 . 5.000 4.125 3.807 4.382 . 0 0 "[ . 1 . 2]" 1
50 1 58 GLY H 1 97 GLN H 1.800 . 3.500 3.339 2.909 3.518 0.018 5 0 "[ . 1 . 2]" 1
51 1 59 VAL H 1 60 GLU H 1.800 . 5.000 4.336 4.097 4.545 . 0 0 "[ . 1 . 2]" 1
52 1 59 VAL H 1 97 GLN H 1.800 . 5.000 4.575 4.054 4.947 . 0 0 "[ . 1 . 2]" 1
53 1 6 ASP H 1 7 PHE H 1.800 . 5.000 4.565 4.475 4.644 . 0 0 "[ . 1 . 2]" 1
54 1 60 GLU H 1 61 LEU H 1.800 . 5.000 4.423 4.137 4.547 . 0 0 "[ . 1 . 2]" 1
55 1 60 GLU H 1 95 LEU H 1.800 . 3.500 3.371 3.110 3.515 0.015 4 0 "[ . 1 . 2]" 1
56 1 62 VAL H 1 93 THR H 1.800 . 5.000 3.353 2.670 3.921 . 0 0 "[ . 1 . 2]" 1
57 1 63 ALA H 1 64 ALA H 1.800 . 5.000 4.166 3.922 4.366 . 0 0 "[ . 1 . 2]" 1
58 1 64 ALA H 1 65 THR H 1.800 . 6.000 4.446 4.027 4.616 . 0 0 "[ . 1 . 2]" 1
59 1 92 ALA H 1 118 TYR H 1.800 . 5.000 4.049 3.551 4.478 . 0 0 "[ . 1 . 2]" 1
60 1 94 LEU H 1 95 LEU H 1.800 . 5.000 4.373 4.191 4.548 . 0 0 "[ . 1 . 2]" 1
61 1 94 LEU H 1 116 VAL H 1.800 . 3.500 3.471 3.169 3.516 0.016 15 0 "[ . 1 . 2]" 1
62 1 95 LEU H 1 96 LEU H 1.800 . 5.000 4.326 4.056 4.462 . 0 0 "[ . 1 . 2]" 1
63 1 96 LEU H 1 97 GLN H 1.800 . 5.000 4.374 4.171 4.599 . 0 0 "[ . 1 . 2]" 1
64 1 96 LEU H 1 114 LEU H 1.800 . 3.500 3.297 2.568 3.523 0.023 5 0 "[ . 1 . 2]" 1
65 1 96 LEU H 1 115 GLY H 1.800 . 5.000 4.690 4.045 4.978 . 0 0 "[ . 1 . 2]" 1
66 1 97 GLN H 1 98 TYR H 1.800 . 5.000 4.502 4.378 4.552 . 0 0 "[ . 1 . 2]" 1
67 1 98 TYR H 1 99 TYR H 1.800 . 5.000 4.378 4.149 4.556 . 0 0 "[ . 1 . 2]" 1
68 1 98 TYR H 1 112 GLY H 1.800 . 3.500 2.705 2.137 3.297 . 0 0 "[ . 1 . 2]" 1
69 1 99 TYR H 1 112 GLY H 1.800 . 5.000 4.995 4.836 5.036 0.036 7 0 "[ . 1 . 2]" 1
70 1 101 MET H 1 102 GLY H 1.800 . 5.000 2.327 1.867 2.741 . 0 0 "[ . 1 . 2]" 1
71 1 102 GLY H 1 103 GLY H 1.800 . 5.000 4.433 4.065 4.645 . 0 0 "[ . 1 . 2]" 1
72 1 103 GLY H 1 104 THR H 1.800 . 5.000 1.991 1.926 2.283 . 0 0 "[ . 1 . 2]" 1
73 1 103 GLY H 1 106 SER H 1.800 . 5.000 5.025 5.003 5.056 0.056 2 0 "[ . 1 . 2]" 1
74 1 104 THR H 1 106 SER H 1.800 . 5.000 3.762 3.551 4.066 . 0 0 "[ . 1 . 2]" 1
75 1 107 ALA H 1 108 PHE H 1.800 . 5.000 2.556 2.020 3.023 . 0 0 "[ . 1 . 2]" 1
76 1 109 GLN H 1 153 ASP H 1.800 . 5.000 2.814 2.284 3.674 . 0 0 "[ . 1 . 2]" 1
77 1 109 GLN H 1 154 TYR H 1.800 . 5.000 4.979 4.897 5.021 0.021 7 0 "[ . 1 . 2]" 1
78 1 109 GLN H 1 155 MET H 1.800 . 5.000 4.559 3.953 4.971 . 0 0 "[ . 1 . 2]" 1
79 1 111 TYR H 1 112 GLY H 1.800 . 5.000 4.296 4.177 4.439 . 0 0 "[ . 1 . 2]" 1
80 1 111 TYR H 1 151 GLY H 1.800 . 3.500 3.288 2.971 3.507 0.007 1 0 "[ . 1 . 2]" 1
81 1 111 TYR H 1 153 ASP H 1.800 . 5.000 4.922 4.554 5.007 0.007 11 0 "[ . 1 . 2]" 1
82 1 112 GLY H 1 113 GLY H 1.800 . 5.000 4.373 4.261 4.568 . 0 0 "[ . 1 . 2]" 1
83 1 113 GLY H 1 149 GLU H 1.800 . 3.500 3.359 3.199 3.508 0.008 11 0 "[ . 1 . 2]" 1
84 1 113 GLY H 1 150 LEU H 1.800 . 5.000 4.959 4.828 5.015 0.015 8 0 "[ . 1 . 2]" 1
85 1 114 LEU H 1 115 GLY H 1.800 . 6.000 4.341 3.998 4.441 . 0 0 "[ . 1 . 2]" 1
86 1 115 GLY H 1 116 VAL H 1.800 . 5.000 4.349 4.324 4.415 . 0 0 "[ . 1 . 2]" 1
87 1 115 GLY H 1 147 ALA H 1.800 . 3.500 3.177 2.570 3.505 0.005 7 0 "[ . 1 . 2]" 1
88 1 116 VAL H 1 147 ALA H 1.800 . 5.000 4.330 3.834 5.000 . 0 0 "[ . 1 . 2]" 1
89 1 117 ASN H 1 145 GLY H 1.800 . 5.000 3.275 2.396 4.088 . 0 0 "[ . 1 . 2]" 1
90 1 122 PHE H 1 123 ASP H 1.800 . 5.000 4.516 4.202 4.641 . 0 0 "[ . 1 . 2]" 1
91 1 126 LEU H 1 127 ALA H 1.800 . 5.000 3.535 2.008 4.602 . 0 0 "[ . 1 . 2]" 1
92 1 130 ARG H 1 131 LYS H 1.800 . 5.000 2.553 2.378 2.774 . 0 0 "[ . 1 . 2]" 1
93 1 132 ALA H 1 133 GLN H 1.800 . 5.000 2.673 2.470 2.813 . 0 0 "[ . 1 . 2]" 1
94 1 133 GLN H 1 134 GLY H 1.800 . 5.000 2.471 2.008 2.934 . 0 0 "[ . 1 . 2]" 1
95 1 136 SER H 1 137 SER H 1.800 . 5.000 2.363 2.037 2.857 . 0 0 "[ . 1 . 2]" 1
96 1 142 ASP H 1 143 SER H 1.800 . 3.500 2.790 2.065 3.505 0.005 11 0 "[ . 1 . 2]" 1
97 1 143 SER H 1 144 TRP H 1.800 . 5.000 4.226 3.616 4.595 . 0 0 "[ . 1 . 2]" 1
98 1 144 TRP H 1 145 GLY H 1.800 . 5.000 4.310 3.840 4.549 . 0 0 "[ . 1 . 2]" 1
99 1 145 GLY H 1 171 ILE H 1.800 . 5.000 4.944 4.585 5.014 0.014 13 0 "[ . 1 . 2]" 1
100 1 146 LEU H 1 147 ALA H 1.800 . 5.000 4.500 4.302 4.647 . 0 0 "[ . 1 . 2]" 1
101 1 148 GLY H 1 168 TYR H 1.800 . 3.500 2.707 2.253 3.500 0.000 13 0 "[ . 1 . 2]" 1
102 1 150 LEU H 1 151 GLY H 1.800 . 5.000 4.134 3.963 4.269 . 0 0 "[ . 1 . 2]" 1
103 1 150 LEU H 1 166 VAL H 1.800 . 3.500 2.523 2.285 2.879 . 0 0 "[ . 1 . 2]" 1
104 1 152 PHE H 1 153 ASP H 1.800 . 5.000 4.349 4.206 4.416 . 0 0 "[ . 1 . 2]" 1
105 1 152 PHE H 1 164 MET H 1.800 . 3.500 3.500 3.444 3.522 0.022 17 0 "[ . 1 . 2]" 1
106 1 153 ASP H 1 154 TYR H 1.800 . 5.000 4.330 4.096 4.530 . 0 0 "[ . 1 . 2]" 1
107 1 153 ASP H 1 164 MET H 1.800 . 5.000 4.791 4.605 5.005 0.005 12 0 "[ . 1 . 2]" 1
108 1 154 TYR H 1 155 MET H 1.800 . 5.000 3.862 3.669 4.029 . 0 0 "[ . 1 . 2]" 1
109 1 154 TYR H 1 162 PHE H 1.800 . 5.000 3.544 2.737 3.873 . 0 0 "[ . 1 . 2]" 1
110 1 155 MET H 1 162 PHE H 1.800 . 3.500 3.558 3.531 3.600 0.100 9 0 "[ . 1 . 2]" 1
111 1 156 LEU H 1 157 ASN H 1.800 . 5.000 2.126 1.984 2.280 . 0 0 "[ . 1 . 2]" 1
112 1 156 LEU H 1 158 GLU H 1.800 . 5.000 4.032 3.855 4.188 . 0 0 "[ . 1 . 2]" 1
113 1 156 LEU H 1 159 HIS H 1.800 . 5.000 4.973 4.871 5.015 0.015 17 0 "[ . 1 . 2]" 1
114 1 156 LEU H 1 160 ALA H 1.800 . 5.000 4.392 4.189 4.526 . 0 0 "[ . 1 . 2]" 1
115 1 157 ASN H 1 158 GLU H 1.800 . 5.000 2.660 2.608 2.727 . 0 0 "[ . 1 . 2]" 1
116 1 157 ASN H 1 159 HIS H 1.800 . 5.000 3.954 3.759 4.131 . 0 0 "[ . 1 . 2]" 1
117 1 158 GLU H 1 159 HIS H 1.800 . 3.500 2.387 2.345 2.420 . 0 0 "[ . 1 . 2]" 1
118 1 158 GLU H 1 160 ALA H 1.800 . 3.500 3.524 3.514 3.537 0.037 7 0 "[ . 1 . 2]" 1
119 1 159 HIS H 1 160 ALA H 1.800 . 5.000 1.807 1.785 1.877 0.015 18 0 "[ . 1 . 2]" 1
120 1 161 LEU H 1 162 PHE H 1.800 . 5.000 4.498 4.473 4.524 . 0 0 "[ . 1 . 2]" 1
121 1 161 LEU H 1 204 GLY H 1.800 . 3.500 3.013 2.488 3.502 0.002 14 0 "[ . 1 . 2]" 1
122 1 162 PHE H 1 163 ASN H 1.800 . 5.000 4.463 4.356 4.531 . 0 0 "[ . 1 . 2]" 1
123 1 163 ASN H 1 164 MET H 1.800 . 5.000 4.199 3.988 4.463 . 0 0 "[ . 1 . 2]" 1
124 1 163 ASN H 1 202 GLY H 1.800 . 3.500 3.276 2.893 3.504 0.004 16 0 "[ . 1 . 2]" 1
125 1 163 ASN H 1 203 PHE H 1.800 . 5.000 4.801 4.602 5.009 0.009 17 0 "[ . 1 . 2]" 1
126 1 163 ASN H 1 204 GLY H 1.800 . 5.000 4.843 4.461 5.004 0.004 12 0 "[ . 1 . 2]" 1
127 1 164 MET H 1 202 GLY H 1.800 . 5.000 4.982 4.808 5.008 0.008 14 0 "[ . 1 . 2]" 1
128 1 167 TRP H 1 199 TYR H 1.800 . 5.000 4.799 4.370 5.002 0.002 3 0 "[ . 1 . 2]" 1
129 1 171 ILE H 1 172 ASP H 1.800 . 5.000 4.407 4.013 4.592 . 0 0 "[ . 1 . 2]" 1
130 1 184 GLY H 1 185 VAL H 1.800 . 5.000 3.568 2.000 4.508 . 0 0 "[ . 1 . 2]" 1
131 1 190 VAL H 1 191 ASP H 1.800 . 5.000 3.652 1.997 4.617 . 0 0 "[ . 1 . 2]" 1
132 1 192 VAL H 1 193 ASP H 1.800 . 5.000 3.754 2.018 4.603 . 0 0 "[ . 1 . 2]" 1
133 1 202 GLY H 1 203 PHE H 1.800 . 5.000 4.352 4.266 4.464 . 0 0 "[ . 1 . 2]" 1
134 1 204 GLY H 1 205 TYR H 1.800 . 5.000 4.372 4.245 4.472 . 0 0 "[ . 1 . 2]" 1
135 1 205 TYR H 1 206 LYS H 1.800 . 5.000 4.264 4.016 4.416 . 0 0 "[ . 1 . 2]" 1
136 1 206 LYS H 1 207 PHE H 1.800 . 6.000 4.480 4.296 4.570 . 0 0 "[ . 1 . 2]" 1
137 1 207 PHE H 1 208 LEU H 1.800 . 5.000 4.516 4.341 4.627 . 0 0 "[ . 1 . 2]" 1
138 1 208 LEU H 1 209 GLU H 1.800 . 5.000 4.450 4.243 4.606 . 0 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 114
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 39.363
_Distance_constraint_stats_list.Viol_max 0.068
_Distance_constraint_stats_list.Viol_rms 0.0040
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0083
_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 ASP 0.176 0.022 19 0 "[ . 1 . 2]"
1 8 ILE 0.015 0.007 13 0 "[ . 1 . 2]"
1 9 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.042 0.016 15 0 "[ . 1 . 2]"
1 12 GLY 0.102 0.011 19 0 "[ . 1 . 2]"
1 46 GLY 0.102 0.011 19 0 "[ . 1 . 2]"
1 47 LEU 0.033 0.009 3 0 "[ . 1 . 2]"
1 48 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 PHE 0.054 0.009 3 0 "[ . 1 . 2]"
1 50 THR 0.015 0.007 13 0 "[ . 1 . 2]"
1 51 TYR 0.047 0.018 6 0 "[ . 1 . 2]"
1 52 MET 0.176 0.022 19 0 "[ . 1 . 2]"
1 53 PHE 0.568 0.068 13 0 "[ . 1 . 2]"
1 56 LYS 0.118 0.027 19 0 "[ . 1 . 2]"
1 57 TRP 0.568 0.068 13 0 "[ . 1 . 2]"
1 58 GLY 0.043 0.016 15 0 "[ . 1 . 2]"
1 59 VAL 0.047 0.018 6 0 "[ . 1 . 2]"
1 60 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 LEU 0.054 0.009 3 0 "[ . 1 . 2]"
1 62 VAL 0.116 0.014 16 0 "[ . 1 . 2]"
1 63 ALA 0.033 0.009 3 0 "[ . 1 . 2]"
1 92 ALA 0.026 0.006 8 0 "[ . 1 . 2]"
1 93 THR 0.116 0.014 16 0 "[ . 1 . 2]"
1 94 LEU 0.020 0.009 15 0 "[ . 1 . 2]"
1 95 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 96 LEU 0.093 0.018 2 0 "[ . 1 . 2]"
1 97 GLN 0.043 0.016 15 0 "[ . 1 . 2]"
1 98 TYR 0.012 0.012 6 0 "[ . 1 . 2]"
1 99 TYR 0.118 0.027 19 0 "[ . 1 . 2]"
1 109 GLN 0.009 0.008 8 0 "[ . 1 . 2]"
1 111 TYR 0.014 0.009 13 0 "[ . 1 . 2]"
1 112 GLY 0.012 0.012 6 0 "[ . 1 . 2]"
1 113 GLY 0.003 0.002 13 0 "[ . 1 . 2]"
1 114 LEU 0.093 0.018 2 0 "[ . 1 . 2]"
1 115 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 116 VAL 0.020 0.009 15 0 "[ . 1 . 2]"
1 117 ASN 0.061 0.010 15 0 "[ . 1 . 2]"
1 118 TYR 0.026 0.006 8 0 "[ . 1 . 2]"
1 145 GLY 0.061 0.010 15 0 "[ . 1 . 2]"
1 147 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 148 GLY 0.134 0.025 16 0 "[ . 1 . 2]"
1 149 GLU 0.003 0.002 13 0 "[ . 1 . 2]"
1 150 LEU 0.082 0.013 1 0 "[ . 1 . 2]"
1 151 GLY 0.014 0.009 13 0 "[ . 1 . 2]"
1 152 PHE 0.006 0.002 2 0 "[ . 1 . 2]"
1 153 ASP 0.009 0.008 8 0 "[ . 1 . 2]"
1 154 TYR 0.170 0.030 9 0 "[ . 1 . 2]"
1 156 LEU 0.017 0.011 13 0 "[ . 1 . 2]"
1 160 ALA 0.017 0.011 13 0 "[ . 1 . 2]"
1 161 LEU 0.008 0.004 7 0 "[ . 1 . 2]"
1 162 PHE 0.170 0.030 9 0 "[ . 1 . 2]"
1 163 ASN 0.001 0.001 20 0 "[ . 1 . 2]"
1 164 MET 0.006 0.002 2 0 "[ . 1 . 2]"
1 166 VAL 0.082 0.013 1 0 "[ . 1 . 2]"
1 168 TYR 0.134 0.025 16 0 "[ . 1 . 2]"
1 202 GLY 0.001 0.001 20 0 "[ . 1 . 2]"
1 203 PHE 0.042 0.016 15 0 "[ . 1 . 2]"
1 204 GLY 0.008 0.004 7 0 "[ . 1 . 2]"
1 205 TYR 0.000 0.000 . 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 ASP N 1 52 MET O 2.800 2.400 3.500 3.219 3.038 3.337 . 0 0 "[ . 1 . 2]" 2
2 1 6 ASP H 1 52 MET O 1.800 . 2.500 2.503 2.406 2.522 0.022 19 0 "[ . 1 . 2]" 2
3 1 6 ASP O 1 52 MET N 2.800 2.400 3.500 3.058 2.672 3.409 . 0 0 "[ . 1 . 2]" 2
4 1 6 ASP O 1 52 MET H 1.800 . 2.500 2.332 1.865 2.510 0.010 11 0 "[ . 1 . 2]" 2
5 1 8 ILE N 1 50 THR O 2.800 2.400 3.500 2.961 2.625 3.228 . 0 0 "[ . 1 . 2]" 2
6 1 8 ILE H 1 50 THR O 1.800 . 2.500 2.078 1.765 2.460 . 0 0 "[ . 1 . 2]" 2
7 1 8 ILE O 1 50 THR N 2.800 2.400 3.500 2.760 2.588 3.115 . 0 0 "[ . 1 . 2]" 2
8 1 8 ILE O 1 50 THR H 1.800 . 2.500 1.990 1.666 2.507 0.007 13 0 "[ . 1 . 2]" 2
9 1 9 ILE N 1 205 TYR O 2.800 2.400 3.500 3.043 2.738 3.459 . 0 0 "[ . 1 . 2]" 2
10 1 9 ILE H 1 205 TYR O 1.800 . 2.500 2.156 1.872 2.489 . 0 0 "[ . 1 . 2]" 2
11 1 9 ILE O 1 205 TYR N 2.800 2.400 3.500 2.836 2.586 3.331 . 0 0 "[ . 1 . 2]" 2
12 1 9 ILE O 1 205 TYR H 1.800 . 2.500 2.020 1.690 2.498 . 0 0 "[ . 1 . 2]" 2
13 1 10 ARG N 1 48 THR O 2.800 2.400 3.500 2.703 2.573 3.020 . 0 0 "[ . 1 . 2]" 2
14 1 10 ARG H 1 48 THR O 1.800 . 2.500 1.844 1.683 2.225 . 0 0 "[ . 1 . 2]" 2
15 1 10 ARG O 1 48 THR N 2.800 2.400 3.500 2.715 2.587 2.979 . 0 0 "[ . 1 . 2]" 2
16 1 10 ARG O 1 48 THR H 1.800 . 2.500 1.856 1.658 2.483 . 0 0 "[ . 1 . 2]" 2
17 1 12 GLY N 1 46 GLY O 2.800 2.400 3.500 3.161 2.987 3.304 . 0 0 "[ . 1 . 2]" 2
18 1 12 GLY H 1 46 GLY O 1.800 . 2.500 2.492 2.338 2.511 0.011 19 0 "[ . 1 . 2]" 2
19 1 12 GLY O 1 46 GLY N 2.800 2.400 3.500 3.208 2.777 3.472 . 0 0 "[ . 1 . 2]" 2
20 1 12 GLY O 1 46 GLY H 1.800 . 2.500 2.349 2.054 2.503 0.003 12 0 "[ . 1 . 2]" 2
21 1 56 LYS O 1 99 TYR N 2.800 2.400 3.500 3.059 2.578 3.493 . 0 0 "[ . 1 . 2]" 2
22 1 56 LYS O 1 99 TYR H 1.800 . 2.500 2.159 1.632 2.527 0.027 19 0 "[ . 1 . 2]" 2
23 1 53 PHE N 1 57 TRP O 2.800 2.400 3.500 2.673 2.528 3.175 . 0 0 "[ . 1 . 2]" 2
24 1 53 PHE H 1 57 TRP O 1.800 . 2.500 1.747 1.557 2.259 . 0 0 "[ . 1 . 2]" 2
25 1 53 PHE O 1 57 TRP N 2.800 2.400 3.500 3.435 3.345 3.526 0.026 13 0 "[ . 1 . 2]" 2
26 1 53 PHE O 1 57 TRP H 1.800 . 2.500 2.523 2.498 2.568 0.068 13 0 "[ . 1 . 2]" 2
27 1 58 GLY N 1 97 GLN O 2.800 2.400 3.500 2.725 2.517 2.941 . 0 0 "[ . 1 . 2]" 2
28 1 58 GLY H 1 97 GLN O 1.800 . 2.500 2.303 1.716 2.516 0.016 15 0 "[ . 1 . 2]" 2
29 1 58 GLY O 1 97 GLN N 2.800 2.400 3.500 2.631 2.573 2.771 . 0 0 "[ . 1 . 2]" 2
30 1 58 GLY O 1 97 GLN H 1.800 . 2.500 1.714 1.616 1.970 . 0 0 "[ . 1 . 2]" 2
31 1 51 TYR N 1 59 VAL O 2.800 2.400 3.500 3.000 2.667 3.349 . 0 0 "[ . 1 . 2]" 2
32 1 51 TYR H 1 59 VAL O 1.800 . 2.500 2.212 1.746 2.482 . 0 0 "[ . 1 . 2]" 2
33 1 51 TYR O 1 59 VAL N 2.800 2.400 3.500 3.175 2.832 3.402 . 0 0 "[ . 1 . 2]" 2
34 1 51 TYR O 1 59 VAL H 1.800 . 2.500 2.316 1.877 2.518 0.018 6 0 "[ . 1 . 2]" 2
35 1 60 GLU N 1 95 LEU O 2.800 2.400 3.500 2.795 2.577 3.141 . 0 0 "[ . 1 . 2]" 2
36 1 60 GLU H 1 95 LEU O 1.800 . 2.500 1.913 1.679 2.196 . 0 0 "[ . 1 . 2]" 2
37 1 60 GLU O 1 95 LEU N 2.800 2.400 3.500 2.933 2.584 3.176 . 0 0 "[ . 1 . 2]" 2
38 1 60 GLU O 1 95 LEU H 1.800 . 2.500 2.023 1.675 2.330 . 0 0 "[ . 1 . 2]" 2
39 1 49 PHE N 1 61 LEU O 2.800 2.400 3.500 3.150 2.798 3.386 . 0 0 "[ . 1 . 2]" 2
40 1 49 PHE H 1 61 LEU O 1.800 . 2.500 2.307 1.869 2.509 0.009 3 0 "[ . 1 . 2]" 2
41 1 49 PHE O 1 61 LEU N 2.800 2.400 3.500 3.181 2.815 3.420 . 0 0 "[ . 1 . 2]" 2
42 1 49 PHE O 1 61 LEU H 1.800 . 2.500 2.358 1.956 2.509 0.009 12 0 "[ . 1 . 2]" 2
43 1 62 VAL N 1 93 THR O 2.800 2.400 3.500 2.983 2.662 3.212 . 0 0 "[ . 1 . 2]" 2
44 1 62 VAL H 1 93 THR O 1.800 . 2.500 2.114 1.686 2.501 0.001 9 0 "[ . 1 . 2]" 2
45 1 62 VAL O 1 93 THR N 2.800 2.400 3.500 3.439 3.334 3.486 . 0 0 "[ . 1 . 2]" 2
46 1 62 VAL O 1 93 THR H 1.800 . 2.500 2.502 2.449 2.514 0.014 16 0 "[ . 1 . 2]" 2
47 1 47 LEU O 1 63 ALA N 2.800 2.400 3.500 2.978 2.705 3.250 . 0 0 "[ . 1 . 2]" 2
48 1 47 LEU O 1 63 ALA H 1.800 . 2.500 2.091 1.812 2.441 . 0 0 "[ . 1 . 2]" 2
49 1 47 LEU N 1 63 ALA O 2.800 2.400 3.500 3.233 2.976 3.437 . 0 0 "[ . 1 . 2]" 2
50 1 47 LEU H 1 63 ALA O 1.800 . 2.500 2.357 2.064 2.509 0.009 3 0 "[ . 1 . 2]" 2
51 1 109 GLN N 1 153 ASP O 2.800 2.400 3.500 3.092 2.806 3.411 . 0 0 "[ . 1 . 2]" 2
52 1 109 GLN H 1 153 ASP O 1.800 . 2.500 2.175 1.838 2.485 . 0 0 "[ . 1 . 2]" 2
53 1 109 GLN O 1 153 ASP N 2.800 2.400 3.500 3.011 2.750 3.253 . 0 0 "[ . 1 . 2]" 2
54 1 109 GLN O 1 153 ASP H 1.800 . 2.500 2.181 1.830 2.508 0.008 8 0 "[ . 1 . 2]" 2
55 1 111 TYR N 1 151 GLY O 2.800 2.400 3.500 3.067 2.727 3.456 . 0 0 "[ . 1 . 2]" 2
56 1 111 TYR H 1 151 GLY O 1.800 . 2.500 2.119 1.784 2.505 0.005 8 0 "[ . 1 . 2]" 2
57 1 111 TYR O 1 151 GLY N 2.800 2.400 3.500 3.118 2.815 3.489 . 0 0 "[ . 1 . 2]" 2
58 1 111 TYR O 1 151 GLY H 1.800 . 2.500 2.161 1.852 2.509 0.009 13 0 "[ . 1 . 2]" 2
59 1 98 TYR N 1 112 GLY O 2.800 2.400 3.500 2.694 2.577 2.970 . 0 0 "[ . 1 . 2]" 2
60 1 98 TYR H 1 112 GLY O 1.800 . 2.500 1.822 1.642 2.273 . 0 0 "[ . 1 . 2]" 2
61 1 98 TYR O 1 112 GLY N 2.800 2.400 3.500 3.041 2.848 3.350 . 0 0 "[ . 1 . 2]" 2
62 1 98 TYR O 1 112 GLY H 1.800 . 2.500 2.119 1.897 2.512 0.012 6 0 "[ . 1 . 2]" 2
63 1 113 GLY N 1 149 GLU O 2.800 2.400 3.500 2.809 2.527 2.983 . 0 0 "[ . 1 . 2]" 2
64 1 113 GLY H 1 149 GLU O 1.800 . 2.500 1.959 1.763 2.170 . 0 0 "[ . 1 . 2]" 2
65 1 113 GLY O 1 149 GLU N 2.800 2.400 3.500 3.147 2.857 3.459 . 0 0 "[ . 1 . 2]" 2
66 1 113 GLY O 1 149 GLU H 1.800 . 2.500 2.216 1.994 2.502 0.002 13 0 "[ . 1 . 2]" 2
67 1 96 LEU N 1 114 LEU O 2.800 2.400 3.500 2.763 2.578 3.274 . 0 0 "[ . 1 . 2]" 2
68 1 96 LEU H 1 114 LEU O 1.800 . 2.500 1.855 1.661 2.303 . 0 0 "[ . 1 . 2]" 2
69 1 96 LEU O 1 114 LEU N 2.800 2.400 3.500 3.171 2.881 3.280 . 0 0 "[ . 1 . 2]" 2
70 1 96 LEU O 1 114 LEU H 1.800 . 2.500 2.465 2.282 2.518 0.018 2 0 "[ . 1 . 2]" 2
71 1 115 GLY N 1 147 ALA O 2.800 2.400 3.500 2.826 2.580 3.378 . 0 0 "[ . 1 . 2]" 2
72 1 115 GLY H 1 147 ALA O 1.800 . 2.500 1.968 1.680 2.494 . 0 0 "[ . 1 . 2]" 2
73 1 115 GLY O 1 147 ALA N 2.800 2.400 3.500 2.703 2.587 3.006 . 0 0 "[ . 1 . 2]" 2
74 1 115 GLY O 1 147 ALA H 1.800 . 2.500 1.823 1.662 2.309 . 0 0 "[ . 1 . 2]" 2
75 1 94 LEU O 1 116 VAL N 2.800 2.400 3.500 2.903 2.617 3.203 . 0 0 "[ . 1 . 2]" 2
76 1 94 LEU O 1 116 VAL H 1.800 . 2.500 2.081 1.677 2.509 0.009 15 0 "[ . 1 . 2]" 2
77 1 94 LEU N 1 116 VAL O 2.800 2.400 3.500 3.213 2.843 3.424 . 0 0 "[ . 1 . 2]" 2
78 1 94 LEU H 1 116 VAL O 1.800 . 2.500 2.328 1.904 2.502 0.002 7 0 "[ . 1 . 2]" 2
79 1 156 LEU N 1 160 ALA O 2.800 2.400 3.500 3.263 3.097 3.427 . 0 0 "[ . 1 . 2]" 2
80 1 156 LEU H 1 160 ALA O 1.800 . 2.500 2.366 2.260 2.511 0.011 13 0 "[ . 1 . 2]" 2
81 1 161 LEU N 1 204 GLY O 2.800 2.400 3.500 3.070 2.741 3.435 . 0 0 "[ . 1 . 2]" 2
82 1 161 LEU H 1 204 GLY O 1.800 . 2.500 2.126 1.800 2.501 0.001 7 0 "[ . 1 . 2]" 2
83 1 161 LEU O 1 204 GLY N 2.800 2.400 3.500 3.209 2.816 3.455 . 0 0 "[ . 1 . 2]" 2
84 1 161 LEU O 1 204 GLY H 1.800 . 2.500 2.380 2.087 2.504 0.004 7 0 "[ . 1 . 2]" 2
85 1 154 TYR O 1 162 PHE N 2.800 2.400 3.500 3.099 2.845 3.238 . 0 0 "[ . 1 . 2]" 2
86 1 154 TYR O 1 162 PHE H 1.800 . 2.500 2.465 2.202 2.530 0.030 9 0 "[ . 1 . 2]" 2
87 1 154 TYR N 1 162 PHE O 2.800 2.400 3.500 2.740 2.525 3.026 . 0 0 "[ . 1 . 2]" 2
88 1 154 TYR H 1 162 PHE O 1.800 . 2.500 2.159 1.685 2.501 0.001 6 0 "[ . 1 . 2]" 2
89 1 163 ASN N 1 202 GLY O 2.800 2.400 3.500 3.112 2.762 3.439 . 0 0 "[ . 1 . 2]" 2
90 1 163 ASN H 1 202 GLY O 1.800 . 2.500 2.178 1.840 2.501 0.001 20 0 "[ . 1 . 2]" 2
91 1 163 ASN O 1 202 GLY N 2.800 2.400 3.500 2.920 2.605 3.239 . 0 0 "[ . 1 . 2]" 2
92 1 163 ASN O 1 202 GLY H 1.800 . 2.500 2.021 1.788 2.425 . 0 0 "[ . 1 . 2]" 2
93 1 152 PHE O 1 164 MET N 2.800 2.400 3.500 3.024 2.732 3.455 . 0 0 "[ . 1 . 2]" 2
94 1 152 PHE O 1 164 MET H 1.800 . 2.500 2.127 1.793 2.502 0.002 2 0 "[ . 1 . 2]" 2
95 1 152 PHE N 1 164 MET O 2.800 2.400 3.500 2.739 2.624 2.879 . 0 0 "[ . 1 . 2]" 2
96 1 152 PHE H 1 164 MET O 1.800 . 2.500 1.841 1.682 2.100 . 0 0 "[ . 1 . 2]" 2
97 1 150 LEU O 1 166 VAL N 2.800 2.400 3.500 2.749 2.589 3.151 . 0 0 "[ . 1 . 2]" 2
98 1 150 LEU O 1 166 VAL H 1.800 . 2.500 1.807 1.665 2.180 . 0 0 "[ . 1 . 2]" 2
99 1 150 LEU N 1 166 VAL O 2.800 2.400 3.500 3.368 3.272 3.429 . 0 0 "[ . 1 . 2]" 2
100 1 150 LEU H 1 166 VAL O 1.800 . 2.500 2.499 2.440 2.513 0.013 1 0 "[ . 1 . 2]" 2
101 1 117 ASN O 1 145 GLY N 2.800 2.400 3.500 3.274 2.720 3.465 . 0 0 "[ . 1 . 2]" 2
102 1 117 ASN O 1 145 GLY H 1.800 . 2.500 2.493 2.409 2.510 0.010 15 0 "[ . 1 . 2]" 2
103 1 117 ASN N 1 145 GLY O 2.800 2.400 3.500 2.935 2.591 3.385 . 0 0 "[ . 1 . 2]" 2
104 1 117 ASN H 1 145 GLY O 1.800 . 2.500 2.026 1.669 2.502 0.002 11 0 "[ . 1 . 2]" 2
105 1 92 ALA N 1 118 TYR O 2.800 2.400 3.500 3.300 3.029 3.462 . 0 0 "[ . 1 . 2]" 2
106 1 92 ALA H 1 118 TYR O 1.800 . 2.500 2.434 2.086 2.506 0.006 8 0 "[ . 1 . 2]" 2
107 1 11 GLY N 1 203 PHE O 2.800 2.400 3.500 2.655 2.578 2.896 . 0 0 "[ . 1 . 2]" 2
108 1 11 GLY H 1 203 PHE O 1.800 . 2.500 1.892 1.650 2.274 . 0 0 "[ . 1 . 2]" 2
109 1 11 GLY O 1 203 PHE N 2.800 2.400 3.500 3.161 2.886 3.391 . 0 0 "[ . 1 . 2]" 2
110 1 11 GLY O 1 203 PHE H 1.800 . 2.500 2.408 2.221 2.516 0.016 15 0 "[ . 1 . 2]" 2
111 1 148 GLY N 1 168 TYR O 2.800 2.400 3.500 3.238 2.748 3.487 . 0 0 "[ . 1 . 2]" 2
112 1 148 GLY H 1 168 TYR O 1.800 . 2.500 2.395 1.949 2.525 0.025 16 0 "[ . 1 . 2]" 2
113 1 148 GLY O 1 168 TYR N 2.800 2.400 3.500 3.124 2.592 3.432 . 0 0 "[ . 1 . 2]" 2
114 1 148 GLY O 1 168 TYR H 1.800 . 2.500 2.265 1.635 2.507 0.007 15 0 "[ . 1 . 2]" 2
stop_
save_
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