NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393725 |
1qvp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qvp
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 315
_Distance_constraint_stats_list.Viol_count 390
_Distance_constraint_stats_list.Viol_total 217.401
_Distance_constraint_stats_list.Viol_max 0.988
_Distance_constraint_stats_list.Viol_rms 0.0264
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0429
_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 6 ALA 0.032 0.012 2 0 "[ . 1 ]"
1 7 ALA 0.481 0.112 2 0 "[ . 1 ]"
1 8 ALA 0.375 0.084 11 0 "[ . 1 ]"
1 9 PRO 1.020 0.195 10 0 "[ . 1 ]"
1 10 GLY 1.457 0.988 2 1 "[ + . 1 ]"
1 11 THR 0.519 0.231 2 0 "[ . 1 ]"
1 12 ARG 0.111 0.065 3 0 "[ . 1 ]"
1 13 VAL 0.245 0.058 11 0 "[ . 1 ]"
1 14 ILE 1.254 0.183 3 0 "[ . 1 ]"
1 15 ASP 0.661 0.100 7 0 "[ . 1 ]"
1 16 ALA 1.425 0.231 2 0 "[ . 1 ]"
1 17 ALA 2.649 0.241 2 0 "[ . 1 ]"
1 18 THR 2.632 0.241 2 0 "[ . 1 ]"
1 20 MET 0.390 0.093 2 0 "[ . 1 ]"
1 21 PRO 0.390 0.093 2 0 "[ . 1 ]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 23 LYS 0.296 0.059 11 0 "[ . 1 ]"
1 24 VAL 0.074 0.050 10 0 "[ . 1 ]"
1 25 ARG 0.308 0.142 10 0 "[ . 1 ]"
1 26 ILE 1.915 0.496 10 0 "[ . 1 ]"
1 27 VAL 2.466 0.988 2 1 "[ + . 1 ]"
1 28 GLN 0.623 0.188 11 0 "[ . 1 ]"
1 29 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 30 ASN 0.002 0.002 1 0 "[ . 1 ]"
1 32 ILE 0.086 0.017 7 0 "[ . 1 ]"
1 33 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 35 VAL 0.086 0.017 7 0 "[ . 1 ]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 37 THR 0.051 0.051 9 0 "[ . 1 ]"
1 39 GLN 0.001 0.001 1 0 "[ . 1 ]"
1 40 PHE 0.192 0.036 6 0 "[ . 1 ]"
1 41 THR 0.486 0.141 13 0 "[ . 1 ]"
1 42 GLN 0.152 0.141 13 0 "[ . 1 ]"
1 43 LEU 0.780 0.097 13 0 "[ . 1 ]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 46 ALA 0.452 0.078 4 0 "[ . 1 ]"
1 47 ASP 0.137 0.022 9 0 "[ . 1 ]"
1 48 ILE 0.710 0.078 4 0 "[ . 1 ]"
1 49 ARG 0.578 0.105 11 0 "[ . 1 ]"
1 50 VAL 0.161 0.051 11 0 "[ . 1 ]"
1 51 GLY 0.256 0.097 5 0 "[ . 1 ]"
1 52 SER 0.757 0.117 13 0 "[ . 1 ]"
1 53 GLU 0.918 0.117 13 0 "[ . 1 ]"
1 54 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 55 GLU 0.292 0.059 11 0 "[ . 1 ]"
1 56 ILE 0.380 0.050 4 0 "[ . 1 ]"
1 57 VAL 0.305 0.159 10 0 "[ . 1 ]"
1 58 ASP 0.062 0.036 10 0 "[ . 1 ]"
1 59 ARG 0.159 0.159 10 0 "[ . 1 ]"
1 60 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 61 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 62 HIS 0.000 0.000 . 0 "[ . 1 ]"
1 63 ILE 0.287 0.087 10 0 "[ . 1 ]"
1 64 THR 0.029 0.013 11 0 "[ . 1 ]"
1 65 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 66 SER 0.175 0.050 4 0 "[ . 1 ]"
1 67 HIS 0.061 0.014 11 0 "[ . 1 ]"
1 68 ASN 0.051 0.014 11 0 "[ . 1 ]"
1 69 GLY 0.003 0.003 10 0 "[ . 1 ]"
1 70 LYS 0.003 0.003 10 0 "[ . 1 ]"
1 71 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 72 VAL 0.279 0.101 7 0 "[ . 1 ]"
1 73 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 74 LEU 0.419 0.071 9 0 "[ . 1 ]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 76 ASP 0.002 0.002 1 0 "[ . 1 ]"
1 77 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 78 LEU 0.216 0.045 10 0 "[ . 1 ]"
1 79 ALA 0.009 0.009 9 0 "[ . 1 ]"
1 80 HIS 0.010 0.009 9 0 "[ . 1 ]"
1 81 THR 0.000 0.000 . 0 "[ . 1 ]"
1 82 ILE 0.578 0.189 13 0 "[ . 1 ]"
1 83 ARG 0.520 0.189 13 0 "[ . 1 ]"
1 84 ILE 1.476 0.496 10 0 "[ . 1 ]"
1 85 GLU 0.061 0.022 6 0 "[ . 1 ]"
1 86 GLU 0.169 0.069 13 0 "[ . 1 ]"
1 87 LEU 0.158 0.069 13 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 ALA MB 1 9 PRO QB 5.000 . 5.000 4.853 4.380 5.084 0.084 11 0 "[ . 1 ]" 1
2 1 8 ALA HA 1 9 PRO QD 3.400 . 3.400 2.334 1.895 3.457 0.057 3 0 "[ . 1 ]" 1
3 1 8 ALA MB 1 9 PRO QD 5.000 . 5.000 2.866 1.939 3.549 . 0 0 "[ . 1 ]" 1
4 1 12 ARG QB 1 14 ILE MD 5.000 . 5.000 3.084 1.811 4.845 . 0 0 "[ . 1 ]" 1
5 1 12 ARG QD 1 14 ILE MD 5.000 . 5.000 3.678 2.014 5.022 0.022 3 0 "[ . 1 ]" 1
6 1 14 ILE HA 1 14 ILE HB 2.800 . 2.800 2.787 2.495 2.983 0.183 3 0 "[ . 1 ]" 1
7 1 14 ILE HB 1 14 ILE MD 3.400 . 3.400 2.371 2.046 3.162 . 0 0 "[ . 1 ]" 1
8 1 14 ILE HA 1 14 ILE QG 3.400 . 3.400 2.839 2.212 3.399 . 0 0 "[ . 1 ]" 1
9 1 14 ILE HB 1 14 ILE QG 2.800 . 2.800 2.405 2.159 2.526 . 0 0 "[ . 1 ]" 1
10 1 14 ILE QG 1 14 ILE MG 2.800 . 2.800 2.176 2.028 2.561 . 0 0 "[ . 1 ]" 1
11 1 11 THR HG1 1 15 ASP QB 3.400 . 3.400 3.100 2.167 3.419 0.019 4 0 "[ . 1 ]" 1
12 1 11 THR HB 1 16 ALA MB 5.000 . 5.000 3.318 2.597 4.409 . 0 0 "[ . 1 ]" 1
13 1 11 THR HG1 1 16 ALA MB 2.800 . 2.800 2.687 1.987 3.031 0.231 2 0 "[ . 1 ]" 1
14 1 13 VAL HA 1 16 ALA MB 5.000 . 5.000 2.949 2.287 3.807 . 0 0 "[ . 1 ]" 1
15 1 20 MET HA 1 21 PRO QD 3.400 . 3.400 2.595 1.900 3.493 0.093 2 0 "[ . 1 ]" 1
16 1 22 ARG QB 1 22 ARG QD 3.400 . 3.400 2.176 2.100 2.319 . 0 0 "[ . 1 ]" 1
17 1 23 LYS HA 1 23 LYS QD 5.000 . 5.000 3.711 2.217 4.449 . 0 0 "[ . 1 ]" 1
18 1 23 LYS HA 1 23 LYS QE 5.000 . 5.000 4.451 3.778 5.004 0.004 10 0 "[ . 1 ]" 1
19 1 16 ALA MB 1 24 VAL MG1 5.000 . 5.000 2.563 1.818 3.561 . 0 0 "[ . 1 ]" 1
20 1 26 ILE HA 1 26 ILE MG 3.400 . 3.400 2.416 2.277 2.565 . 0 0 "[ . 1 ]" 1
21 1 9 PRO QG 1 27 VAL QG 5.000 . 5.000 4.825 4.172 5.195 0.195 10 0 "[ . 1 ]" 1
22 1 10 GLY HA3 1 27 VAL QG 5.000 . 5.000 4.658 2.501 5.988 0.988 2 1 "[ + . 1 ]" 1
23 1 25 ARG QD 1 27 VAL QG 5.000 . 5.000 3.757 2.190 4.879 . 0 0 "[ . 1 ]" 1
24 1 25 ARG QG 1 27 VAL QG 5.000 . 5.000 3.393 2.446 4.869 . 0 0 "[ . 1 ]" 1
25 1 25 ARG QB 1 27 VAL QG 5.000 . 5.000 3.486 3.073 4.479 . 0 0 "[ . 1 ]" 1
26 1 29 ILE HB 1 29 ILE MD 3.400 . 3.400 2.361 2.207 2.489 . 0 0 "[ . 1 ]" 1
27 1 32 ILE HA 1 32 ILE MG 3.400 . 3.400 2.539 2.141 3.207 . 0 0 "[ . 1 ]" 1
28 1 34 GLN HA 1 34 GLN QG 3.400 . 3.400 2.588 2.235 3.364 . 0 0 "[ . 1 ]" 1
29 1 35 VAL HA 1 35 VAL MG1 3.400 . 3.400 2.494 2.183 3.210 . 0 0 "[ . 1 ]" 1
30 1 36 GLU HA 1 36 GLU QG 3.400 . 3.400 2.486 2.196 3.338 . 0 0 "[ . 1 ]" 1
31 1 37 THR HA 1 37 THR HG1 2.800 . 2.800 2.383 2.091 2.851 0.051 9 0 "[ . 1 ]" 1
32 1 41 THR HA 1 41 THR HG1 3.400 . 3.400 2.389 2.026 2.854 . 0 0 "[ . 1 ]" 1
33 1 40 PHE HA 1 43 LEU QB 5.000 . 5.000 4.376 3.180 5.036 0.036 6 0 "[ . 1 ]" 1
34 1 40 PHE HA 1 43 LEU MD1 5.000 . 5.000 3.210 1.911 4.007 . 0 0 "[ . 1 ]" 1
35 1 40 PHE QE 1 43 LEU MD1 5.000 . 5.000 4.096 4.004 4.700 . 0 0 "[ . 1 ]" 1
36 1 43 LEU HA 1 43 LEU MD2 3.400 . 3.400 3.085 1.957 3.497 0.097 13 0 "[ . 1 ]" 1
37 1 40 PHE QE 1 44 LEU MD1 5.000 . 5.000 4.042 4.005 4.297 . 0 0 "[ . 1 ]" 1
38 1 40 PHE QB 1 44 LEU MD2 5.000 . 5.000 3.920 3.015 4.025 . 0 0 "[ . 1 ]" 1
39 1 40 PHE QE 1 44 LEU MD2 5.000 . 5.000 3.088 2.203 4.181 . 0 0 "[ . 1 ]" 1
40 1 40 PHE QB 1 44 LEU HG 5.000 . 5.000 3.990 3.426 4.211 . 0 0 "[ . 1 ]" 1
41 1 41 THR HA 1 44 LEU QB 5.000 . 5.000 2.821 2.177 4.062 . 0 0 "[ . 1 ]" 1
42 1 41 THR HA 1 44 LEU MD1 5.000 . 5.000 2.158 1.950 3.195 . 0 0 "[ . 1 ]" 1
43 1 44 LEU HA 1 44 LEU MD2 3.400 . 3.400 1.977 1.897 2.348 . 0 0 "[ . 1 ]" 1
44 1 44 LEU QB 1 44 LEU HG 2.800 . 2.800 2.318 2.259 2.445 . 0 0 "[ . 1 ]" 1
45 1 43 LEU HA 1 46 ALA MB 5.000 . 5.000 2.610 2.087 3.682 . 0 0 "[ . 1 ]" 1
46 1 43 LEU MD2 1 46 ALA MB 5.000 . 5.000 4.346 3.135 5.004 0.004 3 0 "[ . 1 ]" 1
47 1 46 ALA HA 1 48 ILE HB 5.000 . 5.000 5.032 5.003 5.078 0.078 4 0 "[ . 1 ]" 1
48 1 46 ALA MB 1 48 ILE MD 5.000 . 5.000 3.898 1.835 4.351 . 0 0 "[ . 1 ]" 1
49 1 48 ILE MD 1 48 ILE MG 3.400 . 3.400 2.137 1.964 3.053 . 0 0 "[ . 1 ]" 1
50 1 49 ARG HA 1 49 ARG QD 5.000 . 5.000 4.013 3.780 4.269 . 0 0 "[ . 1 ]" 1
51 1 26 ILE HB 1 50 VAL HA 5.000 . 5.000 2.384 1.860 3.571 . 0 0 "[ . 1 ]" 1
52 1 26 ILE MD 1 50 VAL HA 5.000 . 5.000 4.185 3.585 5.034 0.034 13 0 "[ . 1 ]" 1
53 1 26 ILE MG 1 50 VAL HA 3.400 . 3.400 2.303 1.883 3.418 0.018 10 0 "[ . 1 ]" 1
54 1 26 ILE HA 1 50 VAL HB 5.000 . 5.000 4.161 4.030 5.001 0.001 1 0 "[ . 1 ]" 1
55 1 50 VAL HA 1 50 VAL MG2 3.400 . 3.400 3.191 3.148 3.207 . 0 0 "[ . 1 ]" 1
56 1 52 SER QB 1 54 VAL MG1 5.000 . 5.000 3.298 2.565 4.205 . 0 0 "[ . 1 ]" 1
57 1 54 VAL HA 1 54 VAL MG1 3.400 . 3.400 2.238 2.162 2.404 . 0 0 "[ . 1 ]" 1
58 1 23 LYS HA 1 55 GLU HA 2.800 . 2.800 2.820 2.766 2.859 0.059 11 0 "[ . 1 ]" 1
59 1 13 VAL HB 1 56 ILE MD 5.000 . 5.000 4.121 1.896 5.010 0.010 10 0 "[ . 1 ]" 1
60 1 17 ALA HA 1 56 ILE MD 5.000 . 5.000 2.873 1.955 4.005 . 0 0 "[ . 1 ]" 1
61 1 17 ALA MB 1 56 ILE MD 3.400 . 3.400 2.304 1.889 3.407 0.007 10 0 "[ . 1 ]" 1
62 1 17 ALA HA 1 56 ILE QG 5.000 . 5.000 3.951 3.330 4.994 . 0 0 "[ . 1 ]" 1
63 1 17 ALA MB 1 56 ILE QG 5.000 . 5.000 2.935 2.023 3.666 . 0 0 "[ . 1 ]" 1
64 1 17 ALA MB 1 56 ILE MG 5.000 . 5.000 2.587 1.799 4.007 0.001 2 0 "[ . 1 ]" 1
65 1 56 ILE HA 1 56 ILE MG 3.400 . 3.400 2.163 2.060 2.285 . 0 0 "[ . 1 ]" 1
66 1 56 ILE MD 1 56 ILE MG 3.400 . 3.400 2.594 1.836 3.248 . 0 0 "[ . 1 ]" 1
67 1 17 ALA MB 1 58 ASP QB 5.000 . 5.000 3.260 1.887 4.491 . 0 0 "[ . 1 ]" 1
68 1 18 THR HA 1 58 ASP QB 5.000 . 5.000 3.533 2.301 5.011 0.011 10 0 "[ . 1 ]" 1
69 1 57 VAL MG1 1 59 ARG QB 5.000 . 5.000 3.659 2.955 5.159 0.159 10 0 "[ . 1 ]" 1
70 1 59 ARG HA 1 59 ARG QD 5.000 . 5.000 3.621 2.130 4.496 . 0 0 "[ . 1 ]" 1
71 1 59 ARG QB 1 59 ARG QD 3.400 . 3.400 2.170 2.067 2.335 . 0 0 "[ . 1 ]" 1
72 1 17 ALA MB 1 63 ILE MG 5.000 . 5.000 3.461 2.678 4.113 . 0 0 "[ . 1 ]" 1
73 1 56 ILE HB 1 63 ILE MG 5.000 . 5.000 5.009 5.000 5.014 0.014 3 0 "[ . 1 ]" 1
74 1 63 ILE HA 1 63 ILE MD 3.400 . 3.400 3.295 2.992 3.487 0.087 10 0 "[ . 1 ]" 1
75 1 63 ILE HA 1 63 ILE MG 3.400 . 3.400 2.216 2.013 2.282 . 0 0 "[ . 1 ]" 1
76 1 57 VAL MG1 1 64 THR HB 3.400 . 3.400 2.986 1.975 3.413 0.013 11 0 "[ . 1 ]" 1
77 1 57 VAL MG1 1 64 THR HG1 5.000 . 5.000 3.464 2.293 4.002 . 0 0 "[ . 1 ]" 1
78 1 64 THR HA 1 64 THR HG1 2.800 . 2.800 2.258 2.018 2.377 . 0 0 "[ . 1 ]" 1
79 1 56 ILE HA 1 65 LEU HA 3.400 . 3.400 2.390 1.881 2.686 . 0 0 "[ . 1 ]" 1
80 1 56 ILE MG 1 65 LEU HA 5.000 . 5.000 3.040 1.988 3.594 . 0 0 "[ . 1 ]" 1
81 1 56 ILE HA 1 65 LEU QB 5.000 . 5.000 3.935 3.079 4.261 . 0 0 "[ . 1 ]" 1
82 1 56 ILE HA 1 65 LEU MD2 5.000 . 5.000 3.269 2.024 4.035 . 0 0 "[ . 1 ]" 1
83 1 55 GLU QB 1 66 SER QB 5.000 . 5.000 3.203 1.906 4.015 . 0 0 "[ . 1 ]" 1
84 1 48 ILE MD 1 67 HIS QB 5.000 . 5.000 2.872 1.983 4.004 . 0 0 "[ . 1 ]" 1
85 1 48 ILE QG 1 67 HIS QB 5.000 . 5.000 3.741 2.762 4.379 . 0 0 "[ . 1 ]" 1
86 1 48 ILE MG 1 67 HIS QB 5.000 . 5.000 4.566 3.730 5.005 0.005 12 0 "[ . 1 ]" 1
87 1 54 VAL MG1 1 67 HIS HA 5.000 . 5.000 2.291 1.875 3.785 . 0 0 "[ . 1 ]" 1
88 1 54 VAL MG1 1 67 HIS QB 5.000 . 5.000 2.352 1.914 3.414 . 0 0 "[ . 1 ]" 1
89 1 54 VAL HA 1 67 HIS HD1 5.000 . 5.000 3.971 3.487 4.210 . 0 0 "[ . 1 ]" 1
90 1 54 VAL MG1 1 67 HIS HD1 5.000 . 5.000 2.033 1.937 2.233 . 0 0 "[ . 1 ]" 1
91 1 70 LYS HA 1 70 LYS QD 5.000 . 5.000 3.949 3.833 4.025 . 0 0 "[ . 1 ]" 1
92 1 70 LYS HA 1 70 LYS QE 5.000 . 5.000 4.563 4.416 4.700 . 0 0 "[ . 1 ]" 1
93 1 70 LYS HA 1 70 LYS QG 3.400 . 3.400 2.358 2.294 2.422 . 0 0 "[ . 1 ]" 1
94 1 70 LYS QE 1 70 LYS QG 3.400 . 3.400 2.186 2.122 2.286 . 0 0 "[ . 1 ]" 1
95 1 64 THR HG1 1 71 ASP HA 5.000 . 5.000 4.108 3.558 4.563 . 0 0 "[ . 1 ]" 1
96 1 64 THR HG1 1 71 ASP QB 5.000 . 5.000 2.320 1.970 2.912 . 0 0 "[ . 1 ]" 1
97 1 66 SER HA 1 71 ASP HA 3.400 . 3.400 2.633 1.995 3.253 . 0 0 "[ . 1 ]" 1
98 1 42 GLN QB 1 72 VAL MG1 3.400 . 3.400 2.790 2.053 3.406 0.006 4 0 "[ . 1 ]" 1
99 1 43 LEU QB 1 72 VAL HB 5.000 . 5.000 4.099 4.008 5.001 0.001 1 0 "[ . 1 ]" 1
100 1 46 ALA MB 1 72 VAL HA 5.000 . 5.000 4.038 3.934 4.479 . 0 0 "[ . 1 ]" 1
101 1 46 ALA MB 1 72 VAL MG1 5.000 . 5.000 2.066 1.776 2.913 0.024 4 0 "[ . 1 ]" 1
102 1 72 VAL HA 1 72 VAL MG1 2.800 . 2.800 2.207 2.139 2.310 . 0 0 "[ . 1 ]" 1
103 1 64 THR HA 1 73 GLU HA 5.000 . 5.000 2.857 2.268 3.533 . 0 0 "[ . 1 ]" 1
104 1 64 THR HG1 1 73 GLU HA 5.000 . 5.000 2.766 2.179 3.597 . 0 0 "[ . 1 ]" 1
105 1 74 LEU HA 1 74 LEU MD2 3.400 . 3.400 2.785 1.939 3.443 0.043 5 0 "[ . 1 ]" 1
106 1 75 LEU HA 1 75 LEU MD2 2.800 . 2.800 2.195 1.888 2.592 . 0 0 "[ . 1 ]" 1
107 1 75 LEU QB 1 75 LEU MD2 2.800 . 2.800 2.248 2.139 2.326 . 0 0 "[ . 1 ]" 1
108 1 48 ILE MD 1 78 LEU QB 3.400 . 3.400 3.416 3.401 3.445 0.045 10 0 "[ . 1 ]" 1
109 1 63 ILE MG 1 79 ALA MB 5.000 . 5.000 3.857 3.071 4.197 . 0 0 "[ . 1 ]" 1
110 1 76 ASP HA 1 79 ALA MB 5.000 . 5.000 3.561 2.529 4.027 . 0 0 "[ . 1 ]" 1
111 1 14 ILE MD 1 80 HIS HA 5.000 . 5.000 4.077 3.916 5.001 0.001 1 0 "[ . 1 ]" 1
112 1 81 THR HA 1 81 THR HG1 3.400 . 3.400 2.367 2.068 2.527 . 0 0 "[ . 1 ]" 1
113 1 13 VAL MG1 1 82 ILE MG 5.000 . 5.000 3.003 1.788 4.049 0.012 8 0 "[ . 1 ]" 1
114 1 82 ILE HA 1 82 ILE MG 3.400 . 3.400 2.713 2.053 3.199 . 0 0 "[ . 1 ]" 1
115 1 8 ALA MB 1 83 ARG QD 5.000 . 5.000 3.696 2.721 4.058 . 0 0 "[ . 1 ]" 1
116 1 11 THR HB 1 84 ILE MD 5.000 . 5.000 2.421 1.865 3.203 . 0 0 "[ . 1 ]" 1
117 1 11 THR HG1 1 84 ILE MD 5.000 . 5.000 3.146 2.677 3.719 . 0 0 "[ . 1 ]" 1
118 1 11 THR HB 1 84 ILE QG 5.000 . 5.000 3.961 3.197 4.199 . 0 0 "[ . 1 ]" 1
119 1 13 VAL MG2 1 84 ILE MD 5.000 . 5.000 3.739 2.712 4.557 . 0 0 "[ . 1 ]" 1
120 1 13 VAL HA 1 84 ILE QG 5.000 . 5.000 3.211 2.245 4.081 . 0 0 "[ . 1 ]" 1
121 1 13 VAL MG1 1 84 ILE QG 3.400 . 3.400 2.322 1.781 3.444 0.044 7 0 "[ . 1 ]" 1
122 1 13 VAL HA 1 84 ILE MG 5.000 . 5.000 3.949 3.606 4.071 . 0 0 "[ . 1 ]" 1
123 1 13 VAL HB 1 84 ILE MG 5.000 . 5.000 4.040 1.832 4.819 . 0 0 "[ . 1 ]" 1
124 1 13 VAL MG2 1 84 ILE MG 5.000 . 5.000 4.137 1.802 5.058 0.058 11 0 "[ . 1 ]" 1
125 1 16 ALA MB 1 84 ILE MD 3.400 . 3.400 2.509 1.876 3.507 0.107 2 0 "[ . 1 ]" 1
126 1 16 ALA MB 1 84 ILE QG 5.000 . 5.000 4.069 3.086 4.937 . 0 0 "[ . 1 ]" 1
127 1 16 ALA MB 1 84 ILE MG 5.000 . 5.000 4.441 3.403 5.190 0.190 3 0 "[ . 1 ]" 1
128 1 24 VAL HB 1 84 ILE HA 5.000 . 5.000 4.018 3.375 4.370 . 0 0 "[ . 1 ]" 1
129 1 24 VAL HB 1 84 ILE HB 5.000 . 5.000 2.180 1.800 2.740 0.000 12 0 "[ . 1 ]" 1
130 1 24 VAL MG2 1 84 ILE HB 5.000 . 5.000 3.489 3.098 4.006 . 0 0 "[ . 1 ]" 1
131 1 24 VAL HB 1 84 ILE MD 5.000 . 5.000 3.164 1.903 4.012 . 0 0 "[ . 1 ]" 1
132 1 24 VAL HA 1 84 ILE MG 5.000 . 5.000 3.975 3.504 4.782 . 0 0 "[ . 1 ]" 1
133 1 24 VAL HB 1 84 ILE MG 5.000 . 5.000 2.017 1.750 2.815 0.050 10 0 "[ . 1 ]" 1
134 1 26 ILE HA 1 84 ILE HA 3.400 . 3.400 2.403 1.892 3.896 0.496 10 0 "[ . 1 ]" 1
135 1 26 ILE MD 1 84 ILE HA 5.000 . 5.000 3.679 2.140 4.999 . 0 0 "[ . 1 ]" 1
136 1 26 ILE MG 1 84 ILE HA 5.000 . 5.000 3.994 3.792 4.088 . 0 0 "[ . 1 ]" 1
137 1 26 ILE QG 1 84 ILE QG 5.000 . 5.000 4.139 4.015 4.981 . 0 0 "[ . 1 ]" 1
138 1 26 ILE HA 1 84 ILE MG 5.000 . 5.000 2.603 1.952 4.475 . 0 0 "[ . 1 ]" 1
139 1 26 ILE QG 1 84 ILE MG 5.000 . 5.000 2.063 1.749 3.471 0.051 3 0 "[ . 1 ]" 1
140 1 27 VAL QG 1 84 ILE HA 5.000 . 5.000 3.318 3.078 3.535 . 0 0 "[ . 1 ]" 1
141 1 84 ILE QG 1 84 ILE MG 2.800 . 2.800 2.096 1.956 2.317 . 0 0 "[ . 1 ]" 1
142 1 84 ILE MD 1 85 GLU HA 5.000 . 5.000 4.688 4.134 5.017 0.017 10 0 "[ . 1 ]" 1
143 1 23 LYS HA 1 87 LEU MD1 5.000 . 5.000 4.107 4.005 4.999 . 0 0 "[ . 1 ]" 1
144 1 23 LYS QE 1 87 LEU MD1 5.000 . 5.000 3.560 2.138 4.120 . 0 0 "[ . 1 ]" 1
145 1 23 LYS QG 1 87 LEU MD1 5.000 . 5.000 3.001 1.842 4.006 . 0 0 "[ . 1 ]" 1
146 1 23 LYS HA 1 87 LEU MD2 5.000 . 5.000 4.099 4.011 4.991 . 0 0 "[ . 1 ]" 1
147 1 25 ARG QB 1 87 LEU MD1 5.000 . 5.000 3.944 2.416 5.001 0.001 1 0 "[ . 1 ]" 1
148 1 25 ARG QG 1 87 LEU MD2 5.000 . 5.000 3.674 3.126 4.091 . 0 0 "[ . 1 ]" 1
149 1 6 ALA H 1 8 ALA H 5.000 . 5.000 4.557 3.552 5.012 0.012 2 0 "[ . 1 ]" 1
150 1 7 ALA H 1 9 PRO HA 5.000 . 5.000 5.009 4.732 5.112 0.112 2 0 "[ . 1 ]" 1
151 1 10 GLY QA 1 11 THR H 5.000 . 5.000 2.222 2.113 2.440 . 0 0 "[ . 1 ]" 1
152 1 11 THR HG1 1 12 ARG H 5.000 . 5.000 2.053 1.916 2.698 . 0 0 "[ . 1 ]" 1
153 1 12 ARG H 1 12 ARG QG 5.000 . 5.000 2.699 2.204 3.978 . 0 0 "[ . 1 ]" 1
154 1 13 VAL HB 1 14 ILE H 5.000 . 5.000 3.833 3.625 4.163 . 0 0 "[ . 1 ]" 1
155 1 13 VAL MG2 1 14 ILE H 5.000 . 5.000 2.571 2.009 4.429 . 0 0 "[ . 1 ]" 1
156 1 14 ILE H 1 14 ILE MD 5.000 . 5.000 2.259 1.896 3.681 . 0 0 "[ . 1 ]" 1
157 1 14 ILE H 1 14 ILE QG 3.400 . 3.400 2.473 1.851 3.403 0.003 13 0 "[ . 1 ]" 1
158 1 12 ARG QB 1 15 ASP H 5.000 . 5.000 3.032 2.048 5.065 0.065 3 0 "[ . 1 ]" 1
159 1 14 ILE MD 1 15 ASP H 5.000 . 5.000 3.494 2.112 4.889 . 0 0 "[ . 1 ]" 1
160 1 14 ILE H 1 15 ASP H 5.000 . 5.000 2.568 2.062 3.519 . 0 0 "[ . 1 ]" 1
161 1 15 ASP HA 1 16 ALA H 3.400 . 3.400 3.430 3.327 3.500 0.100 7 0 "[ . 1 ]" 1
162 1 15 ASP H 1 16 ALA H 3.400 . 3.400 2.192 1.788 2.507 0.012 3 0 "[ . 1 ]" 1
163 1 16 ALA HA 1 17 ALA H 5.000 . 5.000 3.387 3.192 3.523 . 0 0 "[ . 1 ]" 1
164 1 16 ALA MB 1 17 ALA H 3.400 . 3.400 3.054 2.652 3.420 0.020 3 0 "[ . 1 ]" 1
165 1 17 ALA H 1 18 THR HB 3.400 . 3.400 3.582 3.456 3.641 0.241 2 0 "[ . 1 ]" 1
166 1 17 ALA HA 1 18 THR H 3.400 . 3.400 3.189 2.615 3.470 0.070 10 0 "[ . 1 ]" 1
167 1 18 THR H 1 18 THR HG1 3.400 . 3.400 3.083 2.794 3.363 . 0 0 "[ . 1 ]" 1
168 1 21 PRO QB 1 22 ARG H 5.000 . 5.000 3.369 2.947 3.766 . 0 0 "[ . 1 ]" 1
169 1 23 LYS H 1 23 LYS QG 5.000 . 5.000 2.701 1.980 4.190 . 0 0 "[ . 1 ]" 1
170 1 23 LYS HA 1 24 VAL H 2.800 . 2.800 2.167 2.130 2.252 . 0 0 "[ . 1 ]" 1
171 1 24 VAL HA 1 25 ARG H . . 3.400 2.228 2.161 2.394 . 0 0 "[ . 1 ]" 1
172 1 25 ARG H 1 26 ILE MD 5.000 . 5.000 4.433 3.861 5.142 0.142 10 0 "[ . 1 ]" 1
173 1 25 ARG HA 1 26 ILE H 3.400 . 3.400 2.213 2.136 2.820 . 0 0 "[ . 1 ]" 1
174 1 26 ILE H 1 26 ILE HB . . 3.400 2.612 2.345 3.686 0.286 10 0 "[ . 1 ]" 1
175 1 26 ILE H 1 26 ILE MD 5.000 . 5.000 2.544 1.817 4.445 . 0 0 "[ . 1 ]" 1
176 1 26 ILE MD 1 27 VAL H 5.000 . 5.000 4.529 3.004 4.992 . 0 0 "[ . 1 ]" 1
177 1 26 ILE MG 1 27 VAL H 5.000 . 5.000 2.426 2.109 4.104 . 0 0 "[ . 1 ]" 1
178 1 27 VAL HA 1 28 GLN H 3.400 . 3.400 3.351 2.480 3.588 0.188 11 0 "[ . 1 ]" 1
179 1 27 VAL H 1 28 GLN H 3.400 . 3.400 2.057 1.809 3.430 0.030 10 0 "[ . 1 ]" 1
180 1 29 ILE HA 1 30 ASN H 5.000 . 5.000 2.573 2.149 3.567 . 0 0 "[ . 1 ]" 1
181 1 32 ILE H 1 32 ILE QG 5.000 . 5.000 2.902 1.985 4.273 . 0 0 "[ . 1 ]" 1
182 1 32 ILE HA 1 33 PHE H 5.000 . 5.000 2.560 2.137 3.554 . 0 0 "[ . 1 ]" 1
183 1 32 ILE HA 1 35 VAL H 5.000 . 5.000 4.952 4.292 5.017 0.017 7 0 "[ . 1 ]" 1
184 1 35 VAL HA 1 36 GLU H 5.000 . 5.000 2.423 2.148 3.550 . 0 0 "[ . 1 ]" 1
185 1 35 VAL HB 1 36 GLU H 5.000 . 5.000 2.932 2.057 4.156 . 0 0 "[ . 1 ]" 1
186 1 39 GLN H 1 39 GLN QG 5.000 . 5.000 2.495 2.017 4.027 . 0 0 "[ . 1 ]" 1
187 1 41 THR H 1 42 GLN H 2.800 . 2.800 2.132 1.926 2.941 0.141 13 0 "[ . 1 ]" 1
188 1 39 GLN HA 1 43 LEU H 5.000 . 5.000 4.141 4.033 5.001 0.001 1 0 "[ . 1 ]" 1
189 1 42 GLN QB 1 43 LEU H 3.400 . 3.400 2.582 2.329 3.043 . 0 0 "[ . 1 ]" 1
190 1 43 LEU H 1 43 LEU HG 3.400 . 3.400 2.259 1.886 3.489 0.089 12 0 "[ . 1 ]" 1
191 1 44 LEU H 1 44 LEU MD2 5.000 . 5.000 3.534 2.815 3.858 . 0 0 "[ . 1 ]" 1
192 1 44 LEU HA 1 45 ASP H 5.000 . 5.000 3.526 3.470 3.571 . 0 0 "[ . 1 ]" 1
193 1 44 LEU QB 1 45 ASP H 5.000 . 5.000 2.654 2.286 2.920 . 0 0 "[ . 1 ]" 1
194 1 44 LEU H 1 45 ASP H 5.000 . 5.000 2.634 2.294 2.860 . 0 0 "[ . 1 ]" 1
195 1 45 ASP H 1 45 ASP QB 3.400 . 3.400 2.380 2.341 2.607 . 0 0 "[ . 1 ]" 1
196 1 45 ASP QB 1 46 ALA H 5.000 . 5.000 3.131 2.611 3.911 . 0 0 "[ . 1 ]" 1
197 1 45 ASP H 1 46 ALA H 5.000 . 5.000 2.557 2.221 3.372 . 0 0 "[ . 1 ]" 1
198 1 46 ALA MB 1 47 ASP H 5.000 . 5.000 3.500 3.353 3.613 . 0 0 "[ . 1 ]" 1
199 1 46 ALA H 1 47 ASP H 5.000 . 5.000 4.048 3.809 4.289 . 0 0 "[ . 1 ]" 1
200 1 47 ASP H 1 48 ILE H 5.000 . 5.000 3.832 3.601 4.073 . 0 0 "[ . 1 ]" 1
201 1 48 ILE H 1 48 ILE MD 5.000 . 5.000 4.439 2.834 4.716 . 0 0 "[ . 1 ]" 1
202 1 48 ILE H 1 48 ILE QG 5.000 . 5.000 4.014 3.574 4.104 . 0 0 "[ . 1 ]" 1
203 1 47 ASP HA 1 49 ARG H 5.000 . 5.000 4.850 3.931 5.022 0.022 9 0 "[ . 1 ]" 1
204 1 48 ILE MD 1 49 ARG H 5.000 . 5.000 4.882 4.170 5.016 0.016 4 0 "[ . 1 ]" 1
205 1 48 ILE H 1 49 ARG H 5.000 . 5.000 3.726 2.122 4.166 . 0 0 "[ . 1 ]" 1
206 1 49 ARG H 1 49 ARG QG 5.000 . 5.000 2.951 2.203 4.085 . 0 0 "[ . 1 ]" 1
207 1 49 ARG HA 1 50 VAL H 3.400 . 3.400 2.755 2.395 3.431 0.031 13 0 "[ . 1 ]" 1
208 1 49 ARG QB 1 50 VAL H 3.400 . 3.400 2.148 1.824 3.272 . 0 0 "[ . 1 ]" 1
209 1 50 VAL HA 1 51 GLY H . . 2.800 2.506 2.128 2.851 0.051 11 0 "[ . 1 ]" 1
210 1 50 VAL MG1 1 51 GLY H 5.000 . 5.000 4.071 3.715 4.372 . 0 0 "[ . 1 ]" 1
211 1 26 ILE HB 1 52 SER H 5.000 . 5.000 4.424 3.906 5.012 0.012 12 0 "[ . 1 ]" 1
212 1 49 ARG H 1 52 SER H 5.000 . 5.000 4.915 4.009 5.105 0.105 11 0 "[ . 1 ]" 1
213 1 51 GLY H 1 52 SER H . . 3.400 2.745 1.824 3.497 0.097 5 0 "[ . 1 ]" 1
214 1 52 SER H 1 52 SER QB 3.400 . 3.400 2.387 2.174 2.548 . 0 0 "[ . 1 ]" 1
215 1 26 ILE H 1 53 GLU H 5.000 . 5.000 5.054 5.003 5.092 0.092 10 0 "[ . 1 ]" 1
216 1 52 SER HA 1 53 GLU H 3.400 . 3.400 2.512 2.234 3.517 0.117 13 0 "[ . 1 ]" 1
217 1 52 SER QB 1 53 GLU H 5.000 . 5.000 2.688 1.981 3.283 . 0 0 "[ . 1 ]" 1
218 1 53 GLU H 1 53 GLU QG 5.000 . 5.000 2.756 1.911 4.092 . 0 0 "[ . 1 ]" 1
219 1 24 VAL H 1 54 VAL H 5.000 . 5.000 3.394 2.696 3.903 . 0 0 "[ . 1 ]" 1
220 1 53 GLU HA 1 54 VAL H 2.800 . 2.800 2.223 2.159 2.301 . 0 0 "[ . 1 ]" 1
221 1 54 VAL H 1 54 VAL MG2 3.400 . 3.400 2.251 1.955 2.421 . 0 0 "[ . 1 ]" 1
222 1 54 VAL HA 1 55 GLU H 2.800 . 2.800 2.364 2.171 2.553 . 0 0 "[ . 1 ]" 1
223 1 54 VAL MG2 1 55 GLU H 5.000 . 5.000 3.626 3.083 3.978 . 0 0 "[ . 1 ]" 1
224 1 55 GLU H 1 55 GLU QB 3.400 . 3.400 2.483 2.300 3.047 . 0 0 "[ . 1 ]" 1
225 1 16 ALA H 1 56 ILE MD 5.000 . 5.000 4.820 4.241 5.015 0.015 11 0 "[ . 1 ]" 1
226 1 24 VAL MG1 1 56 ILE H 5.000 . 5.000 4.619 4.216 5.009 0.009 2 0 "[ . 1 ]" 1
227 1 55 GLU HA 1 56 ILE H 3.400 . 3.400 2.300 2.149 2.607 . 0 0 "[ . 1 ]" 1
228 1 55 GLU QB 1 56 ILE H 5.000 . 5.000 3.004 2.064 3.965 . 0 0 "[ . 1 ]" 1
229 1 56 ILE H 1 56 ILE QG 5.000 . 5.000 2.304 1.869 2.593 . 0 0 "[ . 1 ]" 1
230 1 56 ILE HA 1 57 VAL H 2.800 . 2.800 2.350 2.303 2.402 . 0 0 "[ . 1 ]" 1
231 1 56 ILE HB 1 57 VAL H 3.400 . 3.400 3.158 2.380 3.404 0.004 13 0 "[ . 1 ]" 1
232 1 56 ILE QG 1 57 VAL H 5.000 . 5.000 4.209 3.884 4.513 . 0 0 "[ . 1 ]" 1
233 1 17 ALA MB 1 58 ASP H 5.000 . 5.000 3.962 2.109 5.001 0.001 11 0 "[ . 1 ]" 1
234 1 57 VAL HA 1 58 ASP H 3.400 . 3.400 2.265 2.143 3.413 0.013 10 0 "[ . 1 ]" 1
235 1 57 VAL MG1 1 58 ASP H 5.000 . 5.000 3.263 1.764 4.113 0.036 10 0 "[ . 1 ]" 1
236 1 58 ASP H 1 58 ASP QB 3.400 . 3.400 2.363 2.243 2.567 . 0 0 "[ . 1 ]" 1
237 1 58 ASP HA 1 59 ARG H 5.000 . 5.000 2.252 2.141 2.920 . 0 0 "[ . 1 ]" 1
238 1 58 ASP QB 1 59 ARG H 5.000 . 5.000 3.436 1.914 3.980 . 0 0 "[ . 1 ]" 1
239 1 59 ARG H 1 59 ARG QB 3.400 . 3.400 2.680 2.371 3.203 . 0 0 "[ . 1 ]" 1
240 1 60 ASP HA 1 61 GLY H 5.000 . 5.000 2.749 2.217 3.580 . 0 0 "[ . 1 ]" 1
241 1 59 ARG QB 1 62 HIS H 5.000 . 5.000 3.441 2.097 4.785 . 0 0 "[ . 1 ]" 1
242 1 59 ARG H 1 62 HIS H 5.000 . 5.000 3.910 2.765 4.261 . 0 0 "[ . 1 ]" 1
243 1 61 GLY HA3 1 62 HIS H 5.000 . 5.000 2.897 2.606 3.553 . 0 0 "[ . 1 ]" 1
244 1 61 GLY H 1 62 HIS H 5.000 . 5.000 2.510 1.896 2.907 . 0 0 "[ . 1 ]" 1
245 1 57 VAL H 1 63 ILE HB 5.000 . 5.000 4.618 4.111 5.052 0.052 10 0 "[ . 1 ]" 1
246 1 62 HIS HA 1 63 ILE H 2.800 . 2.800 2.473 2.127 2.675 . 0 0 "[ . 1 ]" 1
247 1 63 ILE H 1 63 ILE QG 5.000 . 5.000 2.270 1.954 2.603 . 0 0 "[ . 1 ]" 1
248 1 57 VAL MG2 1 64 THR H 5.000 . 5.000 4.467 3.999 5.001 0.001 9 0 "[ . 1 ]" 1
249 1 57 VAL H 1 64 THR H 5.000 . 5.000 3.266 2.636 4.003 . 0 0 "[ . 1 ]" 1
250 1 64 THR HA 1 65 LEU H 2.800 . 2.800 2.291 2.150 2.462 . 0 0 "[ . 1 ]" 1
251 1 64 THR HG1 1 65 LEU H 5.000 . 5.000 2.306 1.906 3.147 . 0 0 "[ . 1 ]" 1
252 1 64 THR H 1 65 LEU H 5.000 . 5.000 4.346 3.927 4.586 . 0 0 "[ . 1 ]" 1
253 1 65 LEU H 1 65 LEU MD2 5.000 . 5.000 3.855 2.638 4.747 . 0 0 "[ . 1 ]" 1
254 1 54 VAL HB 1 66 SER H 5.000 . 5.000 3.642 2.997 4.005 . 0 0 "[ . 1 ]" 1
255 1 54 VAL MG2 1 66 SER H 5.000 . 5.000 4.251 3.340 4.720 . 0 0 "[ . 1 ]" 1
256 1 55 GLU H 1 66 SER H 5.000 . 5.000 3.732 3.160 4.009 . 0 0 "[ . 1 ]" 1
257 1 56 ILE QG 1 66 SER H 5.000 . 5.000 4.988 4.851 5.050 0.050 4 0 "[ . 1 ]" 1
258 1 65 LEU HA 1 66 SER H 2.800 . 2.800 2.214 2.152 2.311 . 0 0 "[ . 1 ]" 1
259 1 65 LEU MD2 1 66 SER H 5.000 . 5.000 3.439 2.063 4.828 . 0 0 "[ . 1 ]" 1
260 1 66 SER HA 1 67 HIS H 2.800 . 2.800 2.155 2.141 2.194 . 0 0 "[ . 1 ]" 1
261 1 67 HIS H 1 68 ASN QB 5.000 . 5.000 4.969 4.866 5.014 0.014 11 0 "[ . 1 ]" 1
262 1 67 HIS H 1 70 LYS H 5.000 . 5.000 4.065 2.776 4.392 . 0 0 "[ . 1 ]" 1
263 1 69 GLY H 1 70 LYS H 5.000 . 5.000 1.937 1.797 2.196 0.003 10 0 "[ . 1 ]" 1
264 1 70 LYS H 1 70 LYS QB 3.400 . 3.400 2.391 2.317 2.773 . 0 0 "[ . 1 ]" 1
265 1 70 LYS H 1 70 LYS QG 5.000 . 5.000 2.898 2.573 4.016 . 0 0 "[ . 1 ]" 1
266 1 70 LYS HA 1 71 ASP H 2.800 . 2.800 2.240 2.142 2.336 . 0 0 "[ . 1 ]" 1
267 1 64 THR MG 1 72 VAL H 5.000 . 5.000 3.345 2.350 4.075 . 0 0 "[ . 1 ]" 1
268 1 65 LEU H 1 72 VAL H 5.000 . 5.000 3.304 2.527 4.002 . 0 0 "[ . 1 ]" 1
269 1 66 SER HA 1 72 VAL H 5.000 . 5.000 4.079 3.562 4.609 . 0 0 "[ . 1 ]" 1
270 1 71 ASP HA 1 72 VAL H 2.800 . 2.800 2.273 2.152 2.483 . 0 0 "[ . 1 ]" 1
271 1 71 ASP QB 1 72 VAL H 5.000 . 5.000 2.793 2.261 3.347 . 0 0 "[ . 1 ]" 1
272 1 72 VAL H 1 72 VAL HB 3.400 . 3.400 3.152 2.744 3.501 0.101 7 0 "[ . 1 ]" 1
273 1 72 VAL HA 1 73 GLU H 2.800 . 2.800 2.206 2.149 2.434 . 0 0 "[ . 1 ]" 1
274 1 73 GLU H 1 73 GLU QB 3.400 . 3.400 2.496 2.224 3.146 . 0 0 "[ . 1 ]" 1
275 1 73 GLU H 1 73 GLU QG 5.000 . 5.000 3.735 1.997 4.189 . 0 0 "[ . 1 ]" 1
276 1 41 THR H 1 74 LEU QB 5.000 . 5.000 5.027 5.000 5.071 0.071 9 0 "[ . 1 ]" 1
277 1 63 ILE QG 1 74 LEU H 5.000 . 5.000 4.505 3.198 5.013 0.013 10 0 "[ . 1 ]" 1
278 1 64 THR HA 1 74 LEU H 5.000 . 5.000 4.073 4.006 4.733 . 0 0 "[ . 1 ]" 1
279 1 73 GLU HA 1 74 LEU H 2.800 . 2.800 2.204 2.138 2.429 . 0 0 "[ . 1 ]" 1
280 1 73 GLU QG 1 74 LEU H 5.000 . 5.000 3.025 1.840 4.429 . 0 0 "[ . 1 ]" 1
281 1 74 LEU H 1 74 LEU MD2 5.000 . 5.000 3.567 1.891 4.957 . 0 0 "[ . 1 ]" 1
282 1 30 ASN H 1 76 ASP QB 5.000 . 5.000 4.104 4.004 5.002 0.002 1 0 "[ . 1 ]" 1
283 1 77 ASP QB 1 78 LEU H 5.000 . 5.000 2.235 1.818 3.287 . 0 0 "[ . 1 ]" 1
284 1 78 LEU H 1 78 LEU HG 3.400 . 3.400 2.468 1.900 3.405 0.005 8 0 "[ . 1 ]" 1
285 1 78 LEU QB 1 79 ALA H 5.000 . 5.000 3.718 3.039 4.039 . 0 0 "[ . 1 ]" 1
286 1 78 LEU H 1 79 ALA H 5.000 . 5.000 3.139 2.222 4.332 . 0 0 "[ . 1 ]" 1
287 1 79 ALA H 1 79 ALA MB 3.400 . 3.400 2.592 2.130 2.904 . 0 0 "[ . 1 ]" 1
288 1 79 ALA H 1 80 HIS H 3.400 . 3.400 2.730 2.138 3.409 0.009 9 0 "[ . 1 ]" 1
289 1 80 HIS QB 1 81 THR H 5.000 . 5.000 2.421 1.926 3.041 . 0 0 "[ . 1 ]" 1
290 1 82 ILE H 1 82 ILE HB 3.400 . 3.400 3.112 2.409 3.421 0.021 9 0 "[ . 1 ]" 1
291 1 82 ILE H 1 82 ILE MD 5.000 . 5.000 3.578 2.024 4.920 . 0 0 "[ . 1 ]" 1
292 1 28 GLN H 1 83 ARG H 5.000 . 5.000 3.693 2.425 4.122 . 0 0 "[ . 1 ]" 1
293 1 82 ILE HA 1 83 ARG H 2.800 . 2.800 2.524 2.206 2.989 0.189 13 0 "[ . 1 ]" 1
294 1 83 ARG H 1 83 ARG QB 3.400 . 3.400 2.519 2.098 3.011 . 0 0 "[ . 1 ]" 1
295 1 83 ARG H 1 83 ARG QG 5.000 . 5.000 3.212 1.915 4.095 . 0 0 "[ . 1 ]" 1
296 1 27 VAL H 1 84 ILE HA 3.400 . 3.400 3.378 3.255 3.506 0.106 10 0 "[ . 1 ]" 1
297 1 83 ARG HA 1 84 ILE H 3.400 . 3.400 2.254 2.125 2.701 . 0 0 "[ . 1 ]" 1
298 1 83 ARG QB 1 84 ILE H 5.000 . 5.000 3.361 2.571 4.035 . 0 0 "[ . 1 ]" 1
299 1 84 ILE H 1 84 ILE MD 5.000 . 5.000 3.279 2.166 3.975 . 0 0 "[ . 1 ]" 1
300 1 84 ILE H 1 84 ILE QG 3.400 . 3.400 2.105 1.788 2.406 0.012 2 0 "[ . 1 ]" 1
301 1 25 ARG H 1 85 GLU H 5.000 . 5.000 3.202 2.079 4.366 . 0 0 "[ . 1 ]" 1
302 1 84 ILE HA 1 85 GLU H 3.400 . 3.400 2.213 2.117 2.459 . 0 0 "[ . 1 ]" 1
303 1 84 ILE MD 1 85 GLU H 5.000 . 5.000 4.669 3.523 5.022 0.022 6 0 "[ . 1 ]" 1
304 1 84 ILE QG 1 85 GLU H 5.000 . 5.000 4.472 3.667 4.836 . 0 0 "[ . 1 ]" 1
305 1 84 ILE MG 1 85 GLU H 5.000 . 5.000 3.437 2.965 4.013 . 0 0 "[ . 1 ]" 1
306 1 85 GLU H 1 85 GLU QG 5.000 . 5.000 3.788 2.634 4.248 . 0 0 "[ . 1 ]" 1
307 1 25 ARG H 1 86 GLU QB 5.000 . 5.000 3.818 3.114 4.098 . 0 0 "[ . 1 ]" 1
308 1 85 GLU QB 1 86 GLU H 5.000 . 5.000 2.947 2.028 4.012 . 0 0 "[ . 1 ]" 1
309 1 86 GLU H 1 86 GLU QB 3.400 . 3.400 2.884 2.235 3.419 0.019 12 0 "[ . 1 ]" 1
310 1 86 GLU H 1 86 GLU QG 5.000 . 5.000 3.034 2.127 3.975 . 0 0 "[ . 1 ]" 1
311 1 25 ARG H 1 87 LEU MD2 5.000 . 5.000 2.953 1.827 5.007 0.007 2 0 "[ . 1 ]" 1
312 1 86 GLU HA 1 87 LEU H 2.800 . 2.800 2.523 2.256 2.869 0.069 13 0 "[ . 1 ]" 1
313 1 86 GLU QB 1 87 LEU H 5.000 . 5.000 2.670 1.813 3.859 . 0 0 "[ . 1 ]" 1
314 1 87 LEU H 1 87 LEU QB 3.400 . 3.400 2.885 2.095 3.359 . 0 0 "[ . 1 ]" 1
315 1 87 LEU H 1 87 LEU MD1 5.000 . 5.000 3.838 2.739 4.788 . 0 0 "[ . 1 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 29
_Distance_constraint_stats_list.Viol_count 109
_Distance_constraint_stats_list.Viol_total 32.371
_Distance_constraint_stats_list.Viol_max 0.230
_Distance_constraint_stats_list.Viol_rms 0.0209
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.0228
_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 24 VAL 0.073 0.032 13 0 "[ . 1 ]"
1 25 ARG 0.260 0.073 10 0 "[ . 1 ]"
1 26 ILE 0.232 0.045 11 0 "[ . 1 ]"
1 28 GLN 0.733 0.188 11 0 "[ . 1 ]"
1 37 THR 0.116 0.097 13 0 "[ . 1 ]"
1 38 ASP 0.258 0.110 13 0 "[ . 1 ]"
1 40 PHE 0.116 0.097 13 0 "[ . 1 ]"
1 41 THR 0.530 0.110 13 0 "[ . 1 ]"
1 44 LEU 0.272 0.032 6 0 "[ . 1 ]"
1 52 SER 0.232 0.045 11 0 "[ . 1 ]"
1 54 VAL 0.073 0.032 13 0 "[ . 1 ]"
1 55 GLU 0.024 0.012 12 0 "[ . 1 ]"
1 57 VAL 0.004 0.004 10 0 "[ . 1 ]"
1 59 ARG 0.305 0.230 10 0 "[ . 1 ]"
1 62 HIS 0.305 0.230 10 0 "[ . 1 ]"
1 64 THR 0.004 0.004 10 0 "[ . 1 ]"
1 65 LEU 0.115 0.039 4 0 "[ . 1 ]"
1 66 SER 0.024 0.012 12 0 "[ . 1 ]"
1 67 HIS 0.099 0.026 10 0 "[ . 1 ]"
1 70 LYS 0.099 0.026 10 0 "[ . 1 ]"
1 72 VAL 0.115 0.039 4 0 "[ . 1 ]"
1 83 ARG 0.733 0.188 11 0 "[ . 1 ]"
1 85 GLU 0.260 0.073 10 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 37 THR O 1 40 PHE H 2.000 . 2.500 2.345 1.810 2.597 0.097 13 0 "[ . 1 ]" 2
2 1 37 THR O 1 40 PHE N 3.000 2.300 3.500 3.178 2.725 3.463 . 0 0 "[ . 1 ]" 2
3 1 38 ASP O 1 41 THR H 2.000 . 2.500 2.464 2.035 2.610 0.110 13 0 "[ . 1 ]" 2
4 1 38 ASP O 1 41 THR N 3.000 2.300 3.500 3.009 2.735 3.445 . 0 0 "[ . 1 ]" 2
5 1 41 THR O 1 44 LEU H 2.000 . 2.500 2.490 2.104 2.532 0.032 6 0 "[ . 1 ]" 2
6 1 41 THR O 1 44 LEU N 3.000 2.300 3.500 3.298 3.030 3.442 . 0 0 "[ . 1 ]" 2
7 1 25 ARG H 1 85 GLU O 2.000 . 2.500 2.408 1.713 2.566 0.066 10 0 "[ . 1 ]" 2
8 1 25 ARG N 1 85 GLU O 3.000 2.300 3.500 3.167 2.601 3.336 . 0 0 "[ . 1 ]" 2
9 1 26 ILE H 1 52 SER O 2.000 . 2.500 2.517 2.497 2.545 0.045 11 0 "[ . 1 ]" 2
10 1 26 ILE N 1 52 SER O 3.000 2.300 3.500 3.351 2.868 3.508 0.008 8 0 "[ . 1 ]" 2
11 1 24 VAL O 1 54 VAL H 2.000 . 2.500 2.277 1.909 2.532 0.032 13 0 "[ . 1 ]" 2
12 1 24 VAL O 1 54 VAL N 3.000 2.300 3.500 3.090 2.761 3.480 . 0 0 "[ . 1 ]" 2
13 1 55 GLU N 1 66 SER O 3.000 2.300 3.500 3.391 3.039 3.512 0.012 12 0 "[ . 1 ]" 2
14 1 57 VAL H 1 64 THR O 2.000 . 2.500 2.119 1.854 2.504 0.004 10 0 "[ . 1 ]" 2
15 1 57 VAL N 1 64 THR O 3.000 2.300 3.500 2.886 2.656 3.309 . 0 0 "[ . 1 ]" 2
16 1 59 ARG H 1 62 HIS O 2.000 . 2.500 2.335 1.794 2.730 0.230 10 0 "[ . 1 ]" 2
17 1 59 ARG N 1 62 HIS O 3.000 2.300 3.500 3.056 2.411 3.434 . 0 0 "[ . 1 ]" 2
18 1 59 ARG O 1 62 HIS H 2.000 . 2.500 2.444 2.111 2.517 0.017 2 0 "[ . 1 ]" 2
19 1 59 ARG O 1 62 HIS N 3.000 2.300 3.500 3.146 2.871 3.362 . 0 0 "[ . 1 ]" 2
20 1 67 HIS H 1 70 LYS O 2.000 . 2.500 2.036 1.837 2.501 0.001 3 0 "[ . 1 ]" 2
21 1 67 HIS N 1 70 LYS O 3.000 2.300 3.500 2.910 2.724 3.254 . 0 0 "[ . 1 ]" 2
22 1 67 HIS O 1 70 LYS H 2.000 . 2.500 2.507 2.499 2.526 0.026 10 0 "[ . 1 ]" 2
23 1 67 HIS O 1 70 LYS N 3.000 2.300 3.500 3.193 3.107 3.282 . 0 0 "[ . 1 ]" 2
24 1 65 LEU O 1 72 VAL H 2.000 . 2.500 2.387 1.966 2.539 0.039 4 0 "[ . 1 ]" 2
25 1 65 LEU O 1 72 VAL N 3.000 2.300 3.500 3.205 2.743 3.397 . 0 0 "[ . 1 ]" 2
26 1 28 GLN O 1 83 ARG H 2.000 . 2.500 2.553 2.501 2.688 0.188 11 0 "[ . 1 ]" 2
27 1 28 GLN O 1 83 ARG N 3.000 2.300 3.500 3.271 2.325 3.547 0.047 10 0 "[ . 1 ]" 2
28 1 25 ARG O 1 85 GLU H 2.000 . 2.500 1.924 1.545 2.573 0.073 10 0 "[ . 1 ]" 2
29 1 25 ARG O 1 85 GLU N 3.000 2.300 3.500 2.685 2.369 3.334 . 0 0 "[ . 1 ]" 2
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