NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430364 |
2jo0   |
15137 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jo0
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 459
_Distance_constraint_stats_list.Viol_count 2350
_Distance_constraint_stats_list.Viol_total 4566.268
_Distance_constraint_stats_list.Viol_max 0.326
_Distance_constraint_stats_list.Viol_rms 0.0325
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.0648
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 ILE 8.591 0.217 18 0 "[ . 1 . 2 . 3]"
1 7 LEU 3.497 0.217 18 0 "[ . 1 . 2 . 3]"
1 8 ASP 4.574 0.244 12 0 "[ . 1 . 2 . 3]"
1 9 ILE 7.635 0.298 25 0 "[ . 1 . 2 . 3]"
1 10 ARG 4.874 0.298 25 0 "[ . 1 . 2 . 3]"
1 11 GLN 3.113 0.175 9 0 "[ . 1 . 2 . 3]"
1 12 GLY 8.729 0.215 15 0 "[ . 1 . 2 . 3]"
1 13 PRO 1.212 0.136 23 0 "[ . 1 . 2 . 3]"
1 14 LYS 4.622 0.215 15 0 "[ . 1 . 2 . 3]"
1 15 GLU 0.705 0.116 8 0 "[ . 1 . 2 . 3]"
1 16 PRO 0.399 0.071 9 0 "[ . 1 . 2 . 3]"
1 17 PHE 9.435 0.251 18 0 "[ . 1 . 2 . 3]"
1 18 ARG 6.574 0.326 28 0 "[ . 1 . 2 . 3]"
1 19 ASP 2.996 0.190 26 0 "[ . 1 . 2 . 3]"
1 20 TYR 0.916 0.080 28 0 "[ . 1 . 2 . 3]"
1 21 VAL 1.651 0.128 2 0 "[ . 1 . 2 . 3]"
1 22 ASP 10.548 0.321 5 0 "[ . 1 . 2 . 3]"
1 23 ARG 9.977 0.321 5 0 "[ . 1 . 2 . 3]"
1 24 PHE 11.497 0.282 2 0 "[ . 1 . 2 . 3]"
1 25 TYR 2.477 0.144 5 0 "[ . 1 . 2 . 3]"
1 26 LYS 1.767 0.232 18 0 "[ . 1 . 2 . 3]"
1 27 THR 3.247 0.275 12 0 "[ . 1 . 2 . 3]"
1 28 LEU 5.393 0.232 18 0 "[ . 1 . 2 . 3]"
1 29 ARG 1.988 0.097 22 0 "[ . 1 . 2 . 3]"
1 30 ALA 0.626 0.167 23 0 "[ . 1 . 2 . 3]"
1 31 GLU 0.037 0.037 15 0 "[ . 1 . 2 . 3]"
1 32 GLN 0.137 0.053 27 0 "[ . 1 . 2 . 3]"
1 33 ALA 0.662 0.167 23 0 "[ . 1 . 2 . 3]"
1 35 GLN 2.404 0.246 26 0 "[ . 1 . 2 . 3]"
1 36 GLU 0.610 0.074 5 0 "[ . 1 . 2 . 3]"
1 37 VAL 1.999 0.148 14 0 "[ . 1 . 2 . 3]"
1 38 LYS 1.170 0.148 14 0 "[ . 1 . 2 . 3]"
1 39 ASN 0.041 0.019 10 0 "[ . 1 . 2 . 3]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 41 MET 0.327 0.097 1 0 "[ . 1 . 2 . 3]"
1 42 THR 5.250 0.282 2 0 "[ . 1 . 2 . 3]"
1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 THR 1.335 0.226 26 0 "[ . 1 . 2 . 3]"
1 45 LEU 4.397 0.177 25 0 "[ . 1 . 2 . 3]"
1 46 LEU 0.814 0.200 29 0 "[ . 1 . 2 . 3]"
1 47 VAL 5.323 0.177 25 0 "[ . 1 . 2 . 3]"
1 48 GLN 4.711 0.177 25 0 "[ . 1 . 2 . 3]"
1 49 ASN 1.641 0.130 25 0 "[ . 1 . 2 . 3]"
1 50 ALA 0.333 0.091 18 0 "[ . 1 . 2 . 3]"
1 51 ASN 1.354 0.178 18 0 "[ . 1 . 2 . 3]"
1 52 PRO 0.085 0.027 1 0 "[ . 1 . 2 . 3]"
1 53 ASP 0.633 0.081 23 0 "[ . 1 . 2 . 3]"
1 54 CYS 0.418 0.099 9 0 "[ . 1 . 2 . 3]"
1 55 LYS 2.130 0.109 24 0 "[ . 1 . 2 . 3]"
1 56 THR 1.279 0.092 19 0 "[ . 1 . 2 . 3]"
1 57 ILE 3.252 0.137 10 0 "[ . 1 . 2 . 3]"
1 58 LEU 8.887 0.210 30 0 "[ . 1 . 2 . 3]"
1 59 LYS 9.124 0.245 21 0 "[ . 1 . 2 . 3]"
1 60 ALA 1.305 0.073 29 0 "[ . 1 . 2 . 3]"
1 61 LEU 4.131 0.187 30 0 "[ . 1 . 2 . 3]"
1 62 GLY 0.619 0.187 30 0 "[ . 1 . 2 . 3]"
1 63 PRO 0.840 0.119 30 0 "[ . 1 . 2 . 3]"
1 64 ALA 0.748 0.119 30 0 "[ . 1 . 2 . 3]"
1 65 ALA 1.160 0.075 28 0 "[ . 1 . 2 . 3]"
1 66 THR 1.056 0.083 27 0 "[ . 1 . 2 . 3]"
1 67 LEU 15.319 0.251 18 0 "[ . 1 . 2 . 3]"
1 68 GLU 10.037 0.234 9 0 "[ . 1 . 2 . 3]"
1 69 GLU 3.884 0.157 8 0 "[ . 1 . 2 . 3]"
1 70 MET 11.610 0.232 27 0 "[ . 1 . 2 . 3]"
1 71 MET 4.200 0.144 15 0 "[ . 1 . 2 . 3]"
1 72 THR 8.185 0.267 8 0 "[ . 1 . 2 . 3]"
1 73 ALA 0.509 0.098 22 0 "[ . 1 . 2 . 3]"
1 74 CYS 6.522 0.267 8 0 "[ . 1 . 2 . 3]"
1 75 GLN 0.222 0.097 16 0 "[ . 1 . 2 . 3]"
1 77 VAL 1.250 0.300 4 0 "[ . 1 . 2 . 3]"
1 78 GLY 0.706 0.300 4 0 "[ . 1 . 2 . 3]"
1 81 GLY 0.927 0.119 29 0 "[ . 1 . 2 . 3]"
1 82 HIS 1.645 0.136 29 0 "[ . 1 . 2 . 3]"
1 83 LYS 0.719 0.136 29 0 "[ . 1 . 2 . 3]"
1 85 ARG 0.256 0.088 7 0 "[ . 1 . 2 . 3]"
1 86 VAL 0.049 0.021 23 0 "[ . 1 . 2 . 3]"
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 10 ARG QB 1 12 GLY H . . 5.410 4.818 3.015 5.544 0.134 8 0 "[ . 1 . 2 . 3]" 1
2 1 11 GLN HB2 1 12 GLY H . . 4.400 3.477 2.133 4.473 0.073 3 0 "[ . 1 . 2 . 3]" 1
3 1 11 GLN HB3 1 12 GLY H . . 4.400 3.505 2.165 4.439 0.039 20 0 "[ . 1 . 2 . 3]" 1
4 1 11 GLN H 1 12 GLY H . . 4.350 3.722 1.859 4.525 0.175 9 0 "[ . 1 . 2 . 3]" 1
5 1 12 GLY H 1 14 LYS H . . 4.800 4.909 4.824 5.015 0.215 15 0 "[ . 1 . 2 . 3]" 1
6 1 53 ASP QB 1 55 LYS H . . 5.800 4.801 4.403 5.352 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 53 ASP HA 1 55 LYS H . . 5.000 4.725 4.029 5.081 0.081 23 0 "[ . 1 . 2 . 3]" 1
8 1 55 LYS H 1 57 ILE H . . 4.790 4.017 3.723 4.238 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 55 LYS H 1 56 THR H . . 3.700 2.979 2.704 3.341 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 54 CYS H 1 55 LYS H . . 3.440 2.993 2.644 3.296 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 55 LYS H 1 58 LEU H . . 5.000 5.034 4.884 5.109 0.109 24 0 "[ . 1 . 2 . 3]" 1
12 1 53 ASP H 1 55 LYS H . . 5.000 4.470 3.801 5.011 0.011 7 0 "[ . 1 . 2 . 3]" 1
13 1 18 ARG H 1 18 ARG HB3 . . 3.300 2.695 2.270 3.352 0.052 19 0 "[ . 1 . 2 . 3]" 1
14 1 18 ARG H 1 18 ARG HB2 . . 3.600 3.566 3.325 3.659 0.059 12 0 "[ . 1 . 2 . 3]" 1
15 1 17 PHE HB2 1 18 ARG H . . 3.860 3.212 2.746 3.892 0.032 24 0 "[ . 1 . 2 . 3]" 1
16 1 17 PHE HB3 1 18 ARG H . . 3.650 2.505 1.908 2.965 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 18 ARG H 1 19 ASP H . . 3.730 2.653 2.376 3.380 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 18 ARG H 1 20 TYR H . . 5.000 4.204 3.851 4.692 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 18 ARG H 1 21 VAL H . . 5.000 4.622 4.457 4.790 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 23 ARG HB2 1 24 PHE H . . 4.200 2.946 2.499 3.331 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 23 ARG HB3 1 24 PHE H . . 4.200 4.115 3.587 4.301 0.101 12 0 "[ . 1 . 2 . 3]" 1
22 1 67 LEU H 1 67 LEU HB2 . . 3.440 2.212 2.091 2.312 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 51 ASN H 1 51 ASN HB2 . . 4.140 3.470 2.226 3.992 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 24 PHE H 1 24 PHE HB2 . . 3.210 2.662 2.407 3.057 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 21 VAL HA 1 24 PHE H . . 3.910 3.366 3.081 3.732 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 24 PHE H 1 24 PHE HB3 . . 3.210 2.331 2.114 2.547 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 51 ASN H 1 51 ASN HB3 . . 4.140 3.056 2.297 3.924 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 50 ALA HA 1 51 ASN H . . 3.400 2.559 2.083 3.491 0.091 18 0 "[ . 1 . 2 . 3]" 1
29 1 22 ASP HA 1 24 PHE H . . 4.400 4.446 4.285 4.503 0.103 20 0 "[ . 1 . 2 . 3]" 1
30 1 50 ALA H 1 51 ASN H . . 5.000 4.306 2.475 4.726 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 22 ASP H 1 24 PHE H . . 4.610 4.123 3.962 4.315 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 23 ARG H 1 24 PHE H . . 3.410 2.718 2.376 3.037 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 51 ASN H 1 54 CYS H . . 5.000 4.226 3.274 5.099 0.099 9 0 "[ . 1 . 2 . 3]" 1
34 1 24 PHE H 1 26 LYS H . . 4.610 4.027 3.802 4.274 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 67 LEU H 1 67 LEU HB3 . . 3.100 2.491 2.371 2.601 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 66 THR HB 1 67 LEU H . . 4.450 3.289 2.954 3.521 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 65 ALA H 1 67 LEU H . . 3.700 3.184 2.464 3.705 0.005 24 0 "[ . 1 . 2 . 3]" 1
38 1 67 LEU H 1 69 GLU H . . 5.000 4.478 4.309 4.667 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 42 THR H 1 43 GLU H . . 5.000 4.423 4.315 4.537 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 67 LEU H 1 68 GLU H . . 3.670 2.814 2.650 3.035 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 21 VAL HA 1 25 TYR H . . 3.780 3.600 3.329 3.870 0.090 18 0 "[ . 1 . 2 . 3]" 1
42 1 22 ASP HA 1 25 TYR H . . 4.740 4.012 3.616 4.408 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 23 ARG H 1 25 TYR H . . 5.000 4.577 4.155 5.007 0.007 5 0 "[ . 1 . 2 . 3]" 1
44 1 25 TYR H 1 26 LYS H . . 3.440 2.800 2.660 2.984 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 24 PHE H 1 25 TYR H . . 3.670 2.788 2.572 2.979 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 25 TYR H 1 27 THR H . . 4.770 4.477 4.100 4.772 0.002 25 0 "[ . 1 . 2 . 3]" 1
47 1 57 ILE HB 1 58 LEU H . . 2.970 2.415 2.264 2.613 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 70 MET HA 1 71 MET H . . 3.300 3.391 3.317 3.434 0.134 13 0 "[ . 1 . 2 . 3]" 1
49 1 69 GLU HA 1 71 MET H . . 4.300 4.220 3.944 4.334 0.034 17 0 "[ . 1 . 2 . 3]" 1
50 1 69 GLU H 1 71 MET H . . 5.000 4.057 3.824 4.229 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 71 MET H 1 73 ALA H . . 5.000 3.919 3.767 4.067 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 71 MET H 1 72 THR H . . 3.520 2.888 2.616 3.089 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 70 MET H 1 71 MET H . . 2.740 2.583 2.465 2.741 0.001 30 0 "[ . 1 . 2 . 3]" 1
54 1 67 LEU HB3 1 68 GLU H . . 3.180 2.410 2.354 2.472 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 67 LEU HB2 1 68 GLU H . . 3.600 3.692 3.630 3.736 0.136 6 0 "[ . 1 . 2 . 3]" 1
56 1 68 GLU H 1 68 GLU HB2 . . 3.200 2.690 2.596 2.840 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 68 GLU H 1 68 GLU HB3 . . 3.600 3.618 3.517 3.662 0.062 21 0 "[ . 1 . 2 . 3]" 1
58 1 63 PRO HA 1 64 ALA H . . 2.840 2.837 2.695 2.959 0.119 30 0 "[ . 1 . 2 . 3]" 1
59 1 67 LEU HB2 1 70 MET H . . 5.200 5.387 5.306 5.432 0.232 27 0 "[ . 1 . 2 . 3]" 1
60 1 69 GLU HB3 1 70 MET H . . 3.900 3.979 3.888 4.057 0.157 8 0 "[ . 1 . 2 . 3]" 1
61 1 67 LEU HA 1 70 MET H . . 3.600 3.115 2.938 3.202 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 69 GLU H 1 70 MET H . . 3.340 2.419 2.248 2.535 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 70 MET H 1 72 THR H . . 4.790 4.582 4.244 4.824 0.034 8 0 "[ . 1 . 2 . 3]" 1
64 1 58 LEU H 1 59 LYS H . . 3.670 2.768 2.647 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 37 VAL HB 1 38 LYS H . . 3.750 3.333 2.699 3.898 0.148 14 0 "[ . 1 . 2 . 3]" 1
66 1 68 GLU H 1 69 GLU H . . 3.180 3.069 2.936 3.175 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 64 ALA H 1 65 ALA H . . 3.960 3.189 2.322 3.484 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 41 MET H 1 42 THR H . . 4.060 2.725 1.793 4.139 0.079 16 0 "[ . 1 . 2 . 3]" 1
69 1 59 LYS H 1 59 LYS HA . . 2.710 2.779 2.698 2.824 0.114 21 0 "[ . 1 . 2 . 3]" 1
70 1 22 ASP HA 1 26 LYS H . . 4.580 4.056 3.583 4.494 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 23 ARG HA 1 26 LYS H . . 4.270 3.936 3.282 4.300 0.030 19 0 "[ . 1 . 2 . 3]" 1
72 1 21 VAL H 1 21 VAL HB . . 3.540 2.522 2.157 3.616 0.076 2 0 "[ . 1 . 2 . 3]" 1
73 1 53 ASP QB 1 54 CYS H . . 4.500 2.404 2.033 3.413 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 54 CYS H 1 54 CYS HB2 . . 3.600 2.971 2.109 3.641 0.041 25 0 "[ . 1 . 2 . 3]" 1
75 1 25 TYR QB 1 26 LYS H . . 4.710 3.021 2.661 3.248 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 54 CYS H 1 54 CYS HB3 . . 3.600 2.671 2.042 3.603 0.003 19 0 "[ . 1 . 2 . 3]" 1
77 1 9 ILE HA 1 10 ARG H . . 2.800 2.634 1.966 3.098 0.298 25 0 "[ . 1 . 2 . 3]" 1
78 1 19 ASP H 1 21 VAL H . . 4.640 4.132 3.741 4.480 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 21 VAL H 1 22 ASP H . . 3.670 2.913 2.698 3.173 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 20 TYR H 1 21 VAL H . . 3.730 2.169 1.806 2.724 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 59 LYS H 1 61 LEU H . . 4.170 3.855 3.716 3.962 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 26 LYS H 1 27 THR H . . 3.490 3.033 2.717 3.261 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 54 CYS H 1 56 THR H . . 5.000 4.551 4.288 4.825 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 53 ASP H 1 54 CYS H . . 4.320 3.101 2.719 3.543 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 9 ILE H 1 10 ARG H . . 4.770 3.774 2.167 4.655 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 65 ALA H 1 66 THR H . . 3.440 2.588 2.245 3.462 0.022 16 0 "[ . 1 . 2 . 3]" 1
87 1 59 LYS H 1 60 ALA H . . 2.950 2.975 2.888 3.023 0.073 29 0 "[ . 1 . 2 . 3]" 1
88 1 18 ARG HA 1 21 VAL H . . 4.060 3.423 2.692 3.891 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 32 GLN QB 1 33 ALA H . . 4.450 3.426 2.885 4.054 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 71 MET HB2 1 72 THR H . . 4.100 3.814 3.468 4.137 0.037 30 0 "[ . 1 . 2 . 3]" 1
91 1 71 MET HB3 1 72 THR H . . 4.100 2.484 2.019 3.385 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 70 MET HA 1 72 THR H . . 5.000 4.283 3.770 4.880 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 72 THR H 1 72 THR HB . . 3.210 2.810 2.258 3.364 0.154 15 0 "[ . 1 . 2 . 3]" 1
94 1 72 THR H 1 72 THR HA . . 2.900 2.944 2.820 2.999 0.099 16 0 "[ . 1 . 2 . 3]" 1
95 1 45 LEU H 1 46 LEU H . . 3.470 3.020 2.002 3.561 0.091 29 0 "[ . 1 . 2 . 3]" 1
96 1 27 THR H 1 28 LEU H . . 3.730 2.222 1.903 2.600 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 72 THR H 1 73 ALA H . . 4.350 2.362 1.884 2.955 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 29 ARG H 1 29 ARG HB2 . . 3.600 3.606 3.528 3.651 0.051 30 0 "[ . 1 . 2 . 3]" 1
99 1 29 ARG H 1 29 ARG HB3 . . 2.820 2.474 2.345 2.631 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 52 PRO HB3 1 53 ASP H . . 4.270 4.155 3.833 4.297 0.027 1 0 "[ . 1 . 2 . 3]" 1
101 1 29 ARG H 1 30 ALA H . . 3.800 3.183 2.905 3.608 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 22 ASP H 1 23 ARG H . . 3.540 2.720 2.575 3.038 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 49 ASN H 1 50 ALA H . . 3.390 3.092 2.801 3.416 0.026 1 0 "[ . 1 . 2 . 3]" 1
104 1 27 THR HA 1 29 ARG H . . 4.300 4.278 3.868 4.397 0.097 22 0 "[ . 1 . 2 . 3]" 1
105 1 22 ASP HB2 1 23 ARG H . . 2.950 2.772 1.996 3.271 0.321 5 0 "[ . 1 . 2 . 3]" 1
106 1 22 ASP HB3 1 23 ARG H . . 2.950 2.619 1.765 3.100 0.150 16 0 "[ . 1 . 2 . 3]" 1
107 1 41 MET HB3 1 42 THR H . . 5.000 4.339 3.555 4.667 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 41 MET HB2 1 42 THR H . . 5.000 3.879 2.644 4.572 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 42 THR H 1 42 THR HB . . 3.910 3.653 3.008 3.910 0.000 6 0 "[ . 1 . 2 . 3]" 1
110 1 47 VAL HB 1 48 GLN H . . 4.970 4.031 3.672 4.345 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 48 GLN H 1 48 GLN HB2 . . 2.920 2.464 2.369 2.937 0.017 7 0 "[ . 1 . 2 . 3]" 1
112 1 48 GLN H 1 48 GLN HB3 . . 3.600 3.593 3.535 3.629 0.029 11 0 "[ . 1 . 2 . 3]" 1
113 1 49 ASN H 1 49 ASN HB2 . . 3.410 2.581 1.998 3.502 0.092 21 0 "[ . 1 . 2 . 3]" 1
114 1 49 ASN H 1 49 ASN HB3 . . 3.200 2.897 2.275 3.330 0.130 25 0 "[ . 1 . 2 . 3]" 1
115 1 70 MET HA 1 73 ALA H . . 4.220 3.110 2.762 3.559 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 72 THR HB 1 73 ALA H . . 3.670 2.979 2.448 3.705 0.035 10 0 "[ . 1 . 2 . 3]" 1
117 1 73 ALA H 1 73 ALA HA . . 2.800 2.797 2.703 2.898 0.098 22 0 "[ . 1 . 2 . 3]" 1
118 1 55 LYS HB2 1 56 THR H . . 3.490 2.627 2.087 2.985 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 55 LYS HB3 1 56 THR H . . 3.490 3.064 2.511 3.525 0.035 26 0 "[ . 1 . 2 . 3]" 1
120 1 69 GLU H 1 69 GLU HB3 . . 3.310 2.822 2.566 3.045 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 14 LYS H 1 14 LYS HB2 . . 3.700 2.937 2.088 3.909 0.209 26 0 "[ . 1 . 2 . 3]" 1
122 1 14 LYS H 1 14 LYS HB3 . . 3.700 3.204 2.390 3.828 0.128 7 0 "[ . 1 . 2 . 3]" 1
123 1 61 LEU H 1 61 LEU HB3 . . 3.100 3.113 2.952 3.219 0.119 5 0 "[ . 1 . 2 . 3]" 1
124 1 61 LEU H 1 61 LEU HB2 . . 3.360 2.462 2.216 2.714 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 47 VAL H 1 47 VAL HB . . 3.130 2.891 2.513 3.182 0.052 29 0 "[ . 1 . 2 . 3]" 1
126 1 77 VAL H 1 77 VAL HB . . 3.390 2.503 2.118 3.122 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 75 GLN H 1 75 GLN HB2 . . 3.650 3.540 2.362 3.747 0.097 16 0 "[ . 1 . 2 . 3]" 1
128 1 75 GLN H 1 75 GLN HB3 . . 3.650 2.448 2.157 3.595 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 8 ASP HB2 1 9 ILE H . . 4.010 3.871 2.685 4.162 0.152 5 0 "[ . 1 . 2 . 3]" 1
130 1 8 ASP HB3 1 9 ILE H . . 4.380 3.330 2.476 4.321 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 22 ASP H 1 22 ASP HB2 . . 3.260 2.170 1.992 2.686 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 22 ASP H 1 22 ASP HB3 . . 3.260 3.067 2.236 3.409 0.149 3 0 "[ . 1 . 2 . 3]" 1
133 1 70 MET HA 1 74 CYS H . . 4.300 3.892 2.912 4.371 0.071 5 0 "[ . 1 . 2 . 3]" 1
134 1 58 LEU HA 1 61 LEU H . . 5.000 2.273 2.043 2.437 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 61 LEU HA 1 62 GLY H . . 2.820 2.675 2.373 3.007 0.187 30 0 "[ . 1 . 2 . 3]" 1
136 1 47 VAL HA 1 48 GLN H . . 3.490 2.180 2.024 2.340 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 44 THR H 1 44 THR HB . . 3.280 2.664 1.963 3.506 0.226 26 0 "[ . 1 . 2 . 3]" 1
138 1 43 GLU HA 1 44 THR H . . 3.500 3.313 3.124 3.407 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 36 GLU HA 1 37 VAL H . . 2.400 2.326 2.088 2.474 0.074 5 0 "[ . 1 . 2 . 3]" 1
140 1 19 ASP HA 1 20 TYR H . . 3.540 3.341 3.131 3.579 0.039 30 0 "[ . 1 . 2 . 3]" 1
141 1 56 THR H 1 57 ILE H . . 3.410 2.624 2.370 2.728 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 60 ALA H 1 61 LEU H . . 3.390 2.043 1.782 2.214 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 14 LYS H 1 15 GLU H . . 4.430 3.135 1.784 4.439 0.009 9 0 "[ . 1 . 2 . 3]" 1
144 1 57 ILE H 1 57 ILE HB . . 3.000 2.388 2.187 2.569 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 57 ILE HA 1 60 ALA H . . 5.000 3.921 3.703 4.209 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 56 THR HA 1 57 ILE H . . 3.570 3.426 3.329 3.463 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 17 PHE HA 1 19 ASP H . . 5.000 4.727 4.318 4.993 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 10 ARG H 1 11 GLN H . . 5.000 4.003 2.575 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 56 THR H 1 56 THR HB . . 3.230 2.522 2.103 2.760 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 56 THR H 1 56 THR HA . . 2.820 2.860 2.821 2.912 0.092 19 0 "[ . 1 . 2 . 3]" 1
151 1 53 ASP HA 1 56 THR H . . 5.000 3.717 2.947 4.147 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 18 ARG HB3 1 19 ASP H . . 3.800 3.876 3.772 3.990 0.190 26 0 "[ . 1 . 2 . 3]" 1
153 1 18 ARG HB2 1 19 ASP H . . 4.660 3.552 2.430 4.149 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 65 ALA HA 1 68 GLU HB2 . . 4.800 4.834 4.699 4.875 0.075 28 0 "[ . 1 . 2 . 3]" 1
155 1 74 CYS HA 1 77 VAL HB . . 3.230 2.886 2.150 3.312 0.082 3 0 "[ . 1 . 2 . 3]" 1
156 1 22 ASP HA 1 22 ASP HB2 . . 2.920 2.827 2.392 3.027 0.107 3 0 "[ . 1 . 2 . 3]" 1
157 1 22 ASP HA 1 22 ASP HB3 . . 2.920 2.797 2.544 3.038 0.118 2 0 "[ . 1 . 2 . 3]" 1
158 1 22 ASP HA 1 25 TYR QB . . 5.280 3.572 3.038 4.285 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 67 LEU HA 1 67 LEU HB2 . . 2.760 2.450 2.410 2.507 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 61 LEU HA 1 61 LEU HB2 . . 2.800 2.787 2.695 2.851 0.051 5 0 "[ . 1 . 2 . 3]" 1
161 1 29 ARG HA 1 29 ARG HB3 . . 2.400 2.398 2.311 2.463 0.063 21 0 "[ . 1 . 2 . 3]" 1
162 1 86 VAL HA 1 86 VAL HB . . 2.530 2.493 2.391 2.551 0.021 23 0 "[ . 1 . 2 . 3]" 1
163 1 48 GLN HA 1 48 GLN HB3 . . 2.920 2.541 2.309 2.653 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 46 LEU HA 1 46 LEU HB2 . . 2.690 2.573 2.384 2.890 0.200 29 0 "[ . 1 . 2 . 3]" 1
165 1 17 PHE H 1 17 PHE HB3 . . 3.620 3.404 2.916 3.663 0.043 26 0 "[ . 1 . 2 . 3]" 1
166 1 17 PHE H 1 17 PHE HB2 . . 2.890 2.358 2.088 2.961 0.071 5 0 "[ . 1 . 2 . 3]" 1
167 1 55 LYS HA 1 59 LYS H . . 4.010 3.919 3.460 4.100 0.090 19 0 "[ . 1 . 2 . 3]" 1
168 1 45 LEU H 1 45 LEU HA . . 2.900 2.833 2.644 2.967 0.067 18 0 "[ . 1 . 2 . 3]" 1
169 1 49 ASN HB2 1 50 ALA H . . 4.870 4.424 3.754 4.703 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 49 ASN HB3 1 50 ALA H . . 4.430 3.952 2.840 4.512 0.082 21 0 "[ . 1 . 2 . 3]" 1
171 1 77 VAL H 1 78 GLY H . . 3.750 2.983 2.094 4.050 0.300 4 0 "[ . 1 . 2 . 3]" 1
172 1 17 PHE H 1 19 ASP H . . 5.000 4.243 2.745 5.022 0.022 13 0 "[ . 1 . 2 . 3]" 1
173 1 37 VAL H 1 37 VAL HB . . 2.400 2.311 2.107 2.456 0.056 29 0 "[ . 1 . 2 . 3]" 1
174 1 35 GLN H 1 35 GLN HB2 . . 3.100 2.672 2.047 3.346 0.246 26 0 "[ . 1 . 2 . 3]" 1
175 1 35 GLN H 1 35 GLN HB3 . . 3.100 2.703 2.211 3.321 0.221 10 0 "[ . 1 . 2 . 3]" 1
176 1 58 LEU HA 1 61 LEU HB2 . . 2.800 2.875 2.818 2.943 0.143 25 0 "[ . 1 . 2 . 3]" 1
177 1 8 ASP H 1 8 ASP HB3 . . 3.050 2.769 2.048 3.294 0.244 12 0 "[ . 1 . 2 . 3]" 1
178 1 8 ASP H 1 8 ASP HB2 . . 3.910 2.865 1.984 3.892 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 18 ARG HA 1 21 VAL HB . . 4.450 3.552 2.138 4.578 0.128 2 0 "[ . 1 . 2 . 3]" 1
180 1 64 ALA HA 1 67 LEU HB3 . . 5.000 4.421 3.283 5.019 0.019 12 0 "[ . 1 . 2 . 3]" 1
181 1 73 ALA HA 1 75 GLN H . . 5.000 3.803 3.399 4.706 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 19 ASP H 1 20 TYR H . . 3.930 2.678 2.449 2.868 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 72 THR HA 1 75 GLN H . . 5.000 3.790 3.040 4.462 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 17 PHE HB3 1 19 ASP H . . 5.000 4.929 4.411 5.124 0.124 27 0 "[ . 1 . 2 . 3]" 1
185 1 44 THR H 1 45 LEU H . . 5.000 3.929 3.161 4.568 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 7 LEU HA 1 9 ILE H . . 4.090 3.760 2.839 4.284 0.194 28 0 "[ . 1 . 2 . 3]" 1
187 1 59 LYS HA 1 60 ALA H . . 3.470 3.469 3.353 3.513 0.043 16 0 "[ . 1 . 2 . 3]" 1
188 1 63 PRO HA 1 65 ALA H . . 5.000 4.510 4.367 4.941 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 72 THR HB 1 74 CYS H . . 4.770 4.933 4.868 5.037 0.267 8 0 "[ . 1 . 2 . 3]" 1
190 1 65 ALA HA 1 68 GLU H . . 5.000 4.018 3.699 4.416 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 66 THR HA 1 69 GLU H . . 5.000 3.556 3.223 3.832 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 47 VAL H 1 48 GLN H . . 4.200 4.268 4.204 4.377 0.177 25 0 "[ . 1 . 2 . 3]" 1
193 1 57 ILE H 1 58 LEU H . . 3.360 2.790 2.614 3.056 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 9 ILE H 1 9 ILE HB . . 3.800 3.720 2.976 3.873 0.073 8 0 "[ . 1 . 2 . 3]" 1
195 1 11 GLN HG3 1 12 GLY H . . 4.510 3.978 3.107 4.612 0.102 26 0 "[ . 1 . 2 . 3]" 1
196 1 11 GLN HG2 1 12 GLY H . . 4.510 3.883 2.119 4.609 0.099 27 0 "[ . 1 . 2 . 3]" 1
197 1 12 GLY H 1 13 PRO HD2 . . 4.140 3.306 2.304 4.026 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 12 GLY H 1 13 PRO HD3 . . 2.840 2.323 1.770 2.976 0.136 23 0 "[ . 1 . 2 . 3]" 1
199 1 23 ARG HB2 1 23 ARG HE . . 4.000 4.005 2.674 4.189 0.189 24 0 "[ . 1 . 2 . 3]" 1
200 1 23 ARG HB3 1 23 ARG HE . . 4.000 3.252 2.841 3.941 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 18 ARG H 1 18 ARG HD2 . . 4.220 3.697 2.080 4.407 0.187 3 0 "[ . 1 . 2 . 3]" 1
202 1 18 ARG H 1 18 ARG HD3 . . 4.220 3.831 2.062 4.546 0.326 28 0 "[ . 1 . 2 . 3]" 1
203 1 17 PHE QD 1 18 ARG H . . 5.490 4.388 3.504 4.755 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 23 ARG HD2 1 24 PHE H . . 5.200 4.907 4.380 5.334 0.134 6 0 "[ . 1 . 2 . 3]" 1
205 1 23 ARG HD3 1 24 PHE H . . 5.200 5.078 3.712 5.328 0.128 16 0 "[ . 1 . 2 . 3]" 1
206 1 51 ASN H 1 52 PRO QD . . 5.890 4.489 4.366 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 24 PHE H 1 25 TYR QD . . 5.330 5.011 4.426 5.474 0.144 5 0 "[ . 1 . 2 . 3]" 1
208 1 25 TYR H 1 25 TYR QE . . 7.130 5.037 4.740 5.346 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 25 TYR H 1 25 TYR QD . . 5.440 2.831 2.402 3.175 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 58 LEU H 1 58 LEU HG . . 2.800 2.920 2.693 3.010 0.210 30 0 "[ . 1 . 2 . 3]" 1
211 1 17 PHE QE 1 71 MET H . . 5.300 5.085 4.668 5.397 0.097 4 0 "[ . 1 . 2 . 3]" 1
212 1 17 PHE QD 1 58 LEU H . . 7.130 5.766 4.224 7.065 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 7 LEU H 1 7 LEU HG . . 3.280 2.477 1.848 3.450 0.170 2 0 "[ . 1 . 2 . 3]" 1
214 1 68 GLU H 1 68 GLU HG2 . . 3.020 2.880 1.729 3.123 0.103 6 0 "[ . 1 . 2 . 3]" 1
215 1 68 GLU H 1 68 GLU HG3 . . 3.020 2.025 1.764 3.254 0.234 9 0 "[ . 1 . 2 . 3]" 1
216 1 17 PHE QE 1 70 MET H . . 7.130 6.809 6.363 7.167 0.037 5 0 "[ . 1 . 2 . 3]" 1
217 1 38 LYS H 1 38 LYS HG2 . . 4.350 3.499 1.921 4.366 0.016 23 0 "[ . 1 . 2 . 3]" 1
218 1 38 LYS H 1 38 LYS HG3 . . 4.350 3.356 2.323 4.338 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 41 MET H 1 41 MET HG3 . . 3.930 2.952 2.058 3.944 0.014 18 0 "[ . 1 . 2 . 3]" 1
220 1 41 MET H 1 41 MET HG2 . . 3.930 3.259 2.145 4.027 0.097 1 0 "[ . 1 . 2 . 3]" 1
221 1 59 LYS H 1 59 LYS HG3 . . 3.500 3.544 2.642 3.745 0.245 21 0 "[ . 1 . 2 . 3]" 1
222 1 59 LYS H 1 59 LYS HG2 . . 3.500 3.105 2.536 3.643 0.143 11 0 "[ . 1 . 2 . 3]" 1
223 1 10 ARG H 1 10 ARG HG2 . . 3.400 3.269 2.030 3.535 0.135 3 0 "[ . 1 . 2 . 3]" 1
224 1 10 ARG H 1 10 ARG HG3 . . 3.700 2.530 2.012 3.946 0.246 20 0 "[ . 1 . 2 . 3]" 1
225 1 15 GLU H 1 15 GLU QG . . 4.040 3.351 1.825 4.156 0.116 8 0 "[ . 1 . 2 . 3]" 1
226 1 24 PHE QE 1 26 LYS H . . 7.130 6.767 6.306 7.162 0.032 23 0 "[ . 1 . 2 . 3]" 1
227 1 26 LYS QD 1 28 LEU H . . 4.760 4.766 4.147 4.992 0.232 18 0 "[ . 1 . 2 . 3]" 1
228 1 71 MET HG2 1 72 THR H . . 4.430 3.668 2.989 4.465 0.035 5 0 "[ . 1 . 2 . 3]" 1
229 1 71 MET HG3 1 72 THR H . . 4.430 4.409 3.755 4.574 0.144 15 0 "[ . 1 . 2 . 3]" 1
230 1 29 ARG H 1 29 ARG HG2 . . 3.860 3.065 2.018 3.844 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 29 ARG H 1 29 ARG HG3 . . 3.860 2.518 1.944 3.643 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 24 PHE QE 1 28 LEU H . . 6.770 4.666 3.398 5.459 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 24 PHE HZ 1 45 LEU H . . 4.200 4.203 3.823 4.366 0.166 29 0 "[ . 1 . 2 . 3]" 1
234 1 52 PRO QG 1 53 ASP H . . 5.600 2.427 2.111 3.524 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 29 ARG H 1 29 ARG QD . . 5.410 3.976 3.552 4.439 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 45 LEU H 1 45 LEU HG . . 2.950 2.302 1.785 3.060 0.110 11 0 "[ . 1 . 2 . 3]" 1
237 1 48 GLN H 1 48 GLN HG2 . . 3.500 3.528 3.366 3.623 0.123 2 0 "[ . 1 . 2 . 3]" 1
238 1 48 GLN H 1 48 GLN HG3 . . 3.700 2.263 1.876 2.495 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 69 GLU H 1 69 GLU HG2 . . 3.300 2.556 2.002 3.346 0.046 28 0 "[ . 1 . 2 . 3]" 1
240 1 69 GLU H 1 69 GLU HG3 . . 3.300 3.056 2.693 3.371 0.071 27 0 "[ . 1 . 2 . 3]" 1
241 1 9 ILE H 1 9 ILE HG12 . . 3.200 2.650 2.287 3.255 0.055 23 0 "[ . 1 . 2 . 3]" 1
242 1 17 PHE QD 1 58 LEU HG . . 6.560 6.074 5.391 6.612 0.052 6 0 "[ . 1 . 2 . 3]" 1
243 1 9 ILE H 1 9 ILE HG13 . . 3.200 2.887 1.889 3.232 0.032 27 0 "[ . 1 . 2 . 3]" 1
244 1 61 LEU H 1 61 LEU HG . . 4.770 4.411 4.066 4.694 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 13 PRO HD2 1 14 LYS H . . 3.800 3.391 2.473 3.907 0.107 1 0 "[ . 1 . 2 . 3]" 1
246 1 62 GLY H 1 63 PRO HD2 . . 4.120 3.935 3.541 4.164 0.044 25 0 "[ . 1 . 2 . 3]" 1
247 1 62 GLY H 1 63 PRO HD3 . . 4.120 3.064 2.761 3.432 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 25 TYR QD 1 28 LEU H . . 7.130 5.363 4.808 5.803 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 24 PHE QD 1 28 LEU H . . 7.130 4.292 2.536 5.160 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 24 PHE QD 1 26 LYS H . . 7.130 5.126 4.723 5.571 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 24 PHE QD 1 25 TYR H . . 5.780 2.998 2.367 4.150 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 24 PHE QD 1 25 TYR QD . . 7.750 2.568 2.004 4.224 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 22 ASP H 1 24 PHE QD . . 7.130 6.519 6.012 7.109 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 17 PHE QD 1 21 VAL HB . . 5.800 4.749 3.753 5.854 0.054 24 0 "[ . 1 . 2 . 3]" 1
255 1 17 PHE QE 1 67 LEU HG . . 4.530 3.182 2.461 4.300 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 15 GLU QG 1 17 PHE QD . . 8.010 6.619 5.473 7.933 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 17 PHE QD 1 21 VAL HA . . 7.130 6.421 4.847 6.872 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 17 PHE HZ 1 46 LEU HA . . 3.520 2.933 2.343 3.580 0.060 30 0 "[ . 1 . 2 . 3]" 1
259 1 17 PHE QE 1 70 MET HA . . 7.130 6.447 5.607 7.129 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 24 PHE HZ 1 42 THR HB . . 3.700 3.814 3.038 3.982 0.282 2 0 "[ . 1 . 2 . 3]" 1
261 1 24 PHE QE 1 42 THR HB . . 6.010 4.793 3.993 5.062 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 17 PHE QE 1 68 GLU HA . . 7.130 7.173 6.891 7.275 0.145 7 0 "[ . 1 . 2 . 3]" 1
263 1 14 LYS HA 1 17 PHE QE . . 7.130 5.092 2.929 7.137 0.007 19 0 "[ . 1 . 2 . 3]" 1
264 1 17 PHE HA 1 17 PHE QE . . 5.440 4.309 4.166 4.668 . 0 0 "[ . 1 . 2 . 3]" 1
265 1 24 PHE QE 1 45 LEU HA . . 6.010 5.699 4.869 6.116 0.106 1 0 "[ . 1 . 2 . 3]" 1
266 1 24 PHE HZ 1 44 THR HA . . 2.700 2.441 2.051 2.741 0.041 21 0 "[ . 1 . 2 . 3]" 1
267 1 24 PHE QE 1 44 THR HA . . 7.130 2.461 1.942 2.890 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 22 ASP HA 1 25 TYR QD . . 5.460 5.155 4.487 5.596 0.136 2 0 "[ . 1 . 2 . 3]" 1
269 1 25 TYR QD 1 47 VAL HA . . 6.110 4.065 2.796 6.063 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 25 TYR QD 1 28 LEU HA . . 6.370 6.237 5.528 6.480 0.110 27 0 "[ . 1 . 2 . 3]" 1
271 1 17 PHE HZ 1 67 LEU HG . . 3.220 3.363 3.159 3.471 0.251 18 0 "[ . 1 . 2 . 3]" 1
272 1 82 HIS HA 1 82 HIS HD2 . . 5.000 4.151 3.888 4.613 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 21 VAL HB 1 25 TYR QE . . 7.060 5.680 4.186 7.057 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 51 ASN HB2 1 51 ASN HD22 . . 3.780 3.557 3.291 3.958 0.178 18 0 "[ . 1 . 2 . 3]" 1
275 1 21 VAL HA 1 25 TYR QE . . 7.130 5.131 4.120 6.211 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 51 ASN HB3 1 51 ASN HD22 . . 3.780 3.715 3.444 3.912 0.132 25 0 "[ . 1 . 2 . 3]" 1
277 1 21 VAL HB 1 24 PHE QD . . 6.480 5.635 4.258 6.449 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 21 VAL HA 1 24 PHE QD . . 6.320 3.764 2.887 4.587 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 24 PHE QD 1 46 LEU HA . . 7.130 6.639 5.623 7.224 0.094 7 0 "[ . 1 . 2 . 3]" 1
280 1 24 PHE QD 1 25 TYR HA . . 5.650 3.317 2.537 4.382 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 25 TYR QE 1 39 ASN HD22 . . 7.130 3.782 2.838 4.531 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 45 LEU HA 1 45 LEU HG . . 3.700 3.461 2.860 3.789 0.089 29 0 "[ . 1 . 2 . 3]" 1
283 1 61 LEU HA 1 61 LEU HG . . 2.480 2.367 2.200 2.513 0.033 9 0 "[ . 1 . 2 . 3]" 1
284 1 85 ARG HA 1 85 ARG QD . . 4.010 3.483 2.089 4.098 0.088 7 0 "[ . 1 . 2 . 3]" 1
285 1 29 ARG HA 1 29 ARG QD . . 4.300 3.992 3.716 4.384 0.084 15 0 "[ . 1 . 2 . 3]" 1
286 1 59 LYS HA 1 59 LYS QE . . 4.270 3.417 1.927 4.319 0.049 30 0 "[ . 1 . 2 . 3]" 1
287 1 48 GLN HA 1 48 GLN HG2 . . 3.200 2.481 2.094 3.318 0.118 7 0 "[ . 1 . 2 . 3]" 1
288 1 58 LEU HA 1 58 LEU HG . . 2.500 2.368 2.236 2.496 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 48 GLN HA 1 48 GLN HG3 . . 2.800 2.807 2.297 2.875 0.075 11 0 "[ . 1 . 2 . 3]" 1
290 1 17 PHE H 1 17 PHE QD . . 4.940 3.394 2.374 4.343 . 0 0 "[ . 1 . 2 . 3]" 1
291 1 52 PRO QD 1 54 CYS H . . 5.860 4.856 4.122 5.349 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 17 PHE QE 1 58 LEU HG . . 6.480 5.085 4.348 5.458 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 24 PHE QE 1 25 TYR H . . 5.860 4.995 4.462 5.831 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 25 TYR QE 1 46 LEU HB3 . . 7.130 6.026 4.832 6.757 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 25 TYR QE 1 39 ASN HD21 . . 7.130 3.322 2.836 4.214 . 0 0 "[ . 1 . 2 . 3]" 1
296 1 25 TYR QE 1 29 ARG H . . 7.130 6.203 5.267 7.143 0.013 4 0 "[ . 1 . 2 . 3]" 1
297 1 25 TYR QD 1 32 GLN QB . . 7.620 6.210 2.847 7.673 0.053 27 0 "[ . 1 . 2 . 3]" 1
298 1 25 TYR QD 1 28 LEU HG . . 7.130 4.825 3.125 6.069 . 0 0 "[ . 1 . 2 . 3]" 1
299 1 81 GLY HA3 1 82 HIS HD2 . . 5.000 4.605 2.794 5.119 0.119 29 0 "[ . 1 . 2 . 3]" 1
300 1 81 GLY HA2 1 82 HIS HD2 . . 5.000 4.550 3.153 5.057 0.057 26 0 "[ . 1 . 2 . 3]" 1
301 1 82 HIS HD2 1 83 LYS HA . . 5.000 4.375 3.316 5.093 0.093 27 0 "[ . 1 . 2 . 3]" 1
302 1 82 HIS H 1 82 HIS HD2 . . 5.000 2.941 2.264 4.490 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 17 PHE QE 1 21 VAL HB . . 5.960 5.630 4.701 6.034 0.074 30 0 "[ . 1 . 2 . 3]" 1
304 1 17 PHE QE 1 71 MET HA . . 5.600 3.000 2.569 3.803 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 82 HIS HD2 1 83 LYS QG . . 5.880 5.312 3.381 6.016 0.136 29 0 "[ . 1 . 2 . 3]" 1
306 1 17 PHE HA 1 20 TYR QD . . 5.800 4.827 3.324 5.800 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 10 ARG HG3 1 20 TYR QE . . 7.130 5.318 2.488 7.050 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 13 PRO HA 1 20 TYR QE . . 7.130 4.834 3.327 6.516 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 16 PRO HB2 1 20 TYR QE . . 7.130 6.651 4.300 7.201 0.071 9 0 "[ . 1 . 2 . 3]" 1
310 1 25 TYR HH 1 35 GLN HA . . 5.000 4.716 3.592 5.135 0.135 25 0 "[ . 1 . 2 . 3]" 1
311 1 25 TYR HH 1 39 ASN HA . . 5.000 4.464 3.485 5.019 0.019 10 0 "[ . 1 . 2 . 3]" 1
312 1 28 LEU HA 1 28 LEU HG . . 3.500 3.255 2.527 3.666 0.166 28 0 "[ . 1 . 2 . 3]" 1
313 1 10 ARG HG3 1 11 GLN H . . 5.000 4.457 2.436 5.165 0.165 18 0 "[ . 1 . 2 . 3]" 1
314 1 24 PHE HZ 1 44 THR HB . . 4.840 3.452 2.029 4.585 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 9 ILE MD 1 23 ARG HE . . 6.020 5.487 3.641 6.089 0.069 28 0 "[ . 1 . 2 . 3]" 1
316 1 55 LYS H 1 57 ILE MD . . 5.970 4.968 4.633 5.210 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 50 ALA MB 1 55 LYS H . . 6.020 4.084 2.278 5.993 . 0 0 "[ . 1 . 2 . 3]" 1
318 1 18 ARG H 1 21 VAL MG1 . . 6.020 4.157 3.545 6.037 0.017 30 0 "[ . 1 . 2 . 3]" 1
319 1 18 ARG H 1 21 VAL MG2 . . 6.020 5.601 3.191 6.136 0.116 28 0 "[ . 1 . 2 . 3]" 1
320 1 6 ILE MD 1 20 TYR HH . . 5.080 2.968 1.815 5.143 0.063 25 0 "[ . 1 . 2 . 3]" 1
321 1 6 ILE MD 1 12 GLY H . . 5.420 5.415 4.765 5.594 0.174 10 0 "[ . 1 . 2 . 3]" 1
322 1 21 VAL MG1 1 24 PHE H . . 6.020 5.019 4.750 5.340 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 21 VAL MG2 1 24 PHE H . . 6.020 4.735 4.350 5.611 . 0 0 "[ . 1 . 2 . 3]" 1
324 1 9 ILE MD 1 24 PHE H . . 5.400 4.518 3.554 5.412 0.012 9 0 "[ . 1 . 2 . 3]" 1
325 1 50 ALA MB 1 51 ASN H . . 4.170 2.710 1.875 3.811 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 67 LEU H 1 67 LEU MD1 . . 5.420 4.070 3.975 4.156 . 0 0 "[ . 1 . 2 . 3]" 1
327 1 67 LEU H 1 67 LEU MD2 . . 5.630 4.221 4.150 4.292 . 0 0 "[ . 1 . 2 . 3]" 1
328 1 66 THR MG 1 67 LEU H . . 5.730 4.198 4.003 4.314 . 0 0 "[ . 1 . 2 . 3]" 1
329 1 58 LEU H 1 58 LEU MD1 . . 4.000 1.792 1.670 2.021 . 0 0 "[ . 1 . 2 . 3]" 1
330 1 58 LEU H 1 58 LEU MD2 . . 4.000 3.940 3.798 4.063 0.063 13 0 "[ . 1 . 2 . 3]" 1
331 1 57 ILE MD 1 58 LEU H . . 6.020 4.254 4.085 4.432 . 0 0 "[ . 1 . 2 . 3]" 1
332 1 6 ILE MD 1 7 LEU H . . 6.020 3.430 2.867 4.009 . 0 0 "[ . 1 . 2 . 3]" 1
333 1 6 ILE MG 1 7 LEU H . . 3.440 3.007 1.949 3.657 0.217 18 0 "[ . 1 . 2 . 3]" 1
334 1 67 LEU MD1 1 68 GLU H . . 3.800 3.856 3.791 3.888 0.088 24 0 "[ . 1 . 2 . 3]" 1
335 1 67 LEU MD2 1 68 GLU H . . 3.420 3.435 3.273 3.492 0.072 11 0 "[ . 1 . 2 . 3]" 1
336 1 64 ALA H 1 64 ALA MB . . 3.570 2.730 2.627 3.217 . 0 0 "[ . 1 . 2 . 3]" 1
337 1 58 LEU MD1 1 70 MET H . . 5.580 4.966 4.658 5.080 . 0 0 "[ . 1 . 2 . 3]" 1
338 1 58 LEU MD2 1 70 MET H . . 5.580 3.827 3.239 4.153 . 0 0 "[ . 1 . 2 . 3]" 1
339 1 67 LEU MD2 1 70 MET H . . 5.600 3.835 3.652 4.110 . 0 0 "[ . 1 . 2 . 3]" 1
340 1 66 THR MG 1 70 MET H . . 4.410 3.901 3.652 4.143 . 0 0 "[ . 1 . 2 . 3]" 1
341 1 40 ALA MB 1 41 MET H . . 5.730 2.856 1.860 3.752 . 0 0 "[ . 1 . 2 . 3]" 1
342 1 66 THR H 1 66 THR MG . . 4.020 3.660 3.554 3.747 . 0 0 "[ . 1 . 2 . 3]" 1
343 1 57 ILE MD 1 59 LYS H . . 6.020 6.091 6.032 6.157 0.137 10 0 "[ . 1 . 2 . 3]" 1
344 1 9 ILE MD 1 10 ARG H . . 4.770 4.217 3.050 4.881 0.111 26 0 "[ . 1 . 2 . 3]" 1
345 1 9 ILE MG 1 10 ARG H . . 5.110 3.739 1.724 4.455 . 0 0 "[ . 1 . 2 . 3]" 1
346 1 21 VAL H 1 46 LEU MD2 . . 6.020 3.989 2.548 4.790 . 0 0 "[ . 1 . 2 . 3]" 1
347 1 72 THR H 1 72 THR MG . . 4.740 3.732 3.257 3.956 . 0 0 "[ . 1 . 2 . 3]" 1
348 1 72 THR H 1 73 ALA MB . . 4.560 4.077 3.654 4.562 0.002 13 0 "[ . 1 . 2 . 3]" 1
349 1 28 LEU MD2 1 29 ARG H . . 5.190 3.732 2.372 4.412 . 0 0 "[ . 1 . 2 . 3]" 1
350 1 28 LEU H 1 28 LEU MD2 . . 4.820 4.085 3.831 4.274 . 0 0 "[ . 1 . 2 . 3]" 1
351 1 28 LEU H 1 28 LEU MD1 . . 4.820 4.254 3.999 4.507 . 0 0 "[ . 1 . 2 . 3]" 1
352 1 28 LEU MD1 1 29 ARG H . . 5.190 3.770 2.841 4.862 . 0 0 "[ . 1 . 2 . 3]" 1
353 1 58 LEU MD1 1 73 ALA H . . 6.020 5.354 5.249 5.569 . 0 0 "[ . 1 . 2 . 3]" 1
354 1 58 LEU MD2 1 73 ALA H . . 6.020 5.507 5.307 5.752 . 0 0 "[ . 1 . 2 . 3]" 1
355 1 72 THR MG 1 73 ALA H . . 5.110 4.026 3.539 4.551 . 0 0 "[ . 1 . 2 . 3]" 1
356 1 73 ALA H 1 73 ALA MB . . 3.470 2.227 2.163 2.286 . 0 0 "[ . 1 . 2 . 3]" 1
357 1 53 ASP H 1 57 ILE MD . . 5.270 5.150 4.686 5.348 0.078 6 0 "[ . 1 . 2 . 3]" 1
358 1 45 LEU H 1 45 LEU MD2 . . 3.700 3.256 1.619 3.877 0.177 25 0 "[ . 1 . 2 . 3]" 1
359 1 42 THR H 1 42 THR MG . . 3.420 3.431 3.216 3.519 0.099 9 0 "[ . 1 . 2 . 3]" 1
360 1 47 VAL MG1 1 48 GLN H . . 4.560 2.598 1.981 2.952 . 0 0 "[ . 1 . 2 . 3]" 1
361 1 47 VAL MG2 1 48 GLN H . . 4.850 4.102 3.459 4.587 . 0 0 "[ . 1 . 2 . 3]" 1
362 1 49 ASN H 1 50 ALA MB . . 5.730 4.606 4.205 4.917 . 0 0 "[ . 1 . 2 . 3]" 1
363 1 45 LEU H 1 45 LEU MD1 . . 3.700 2.653 1.798 3.846 0.146 1 0 "[ . 1 . 2 . 3]" 1
364 1 37 VAL H 1 37 VAL MG2 . . 3.900 2.705 1.953 3.772 . 0 0 "[ . 1 . 2 . 3]" 1
365 1 37 VAL H 1 37 VAL MG1 . . 3.900 3.333 2.172 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
366 1 56 THR H 1 56 THR MG . . 4.480 3.519 2.393 3.814 . 0 0 "[ . 1 . 2 . 3]" 1
367 1 30 ALA MB 1 31 GLU H . . 4.670 3.068 2.241 3.500 . 0 0 "[ . 1 . 2 . 3]" 1
368 1 27 THR H 1 27 THR MG . . 3.420 3.383 2.749 3.695 0.275 12 0 "[ . 1 . 2 . 3]" 1
369 1 44 THR H 1 44 THR MG . . 3.520 2.830 1.859 3.632 0.112 27 0 "[ . 1 . 2 . 3]" 1
370 1 66 THR MG 1 69 GLU H . . 4.000 4.030 3.921 4.083 0.083 27 0 "[ . 1 . 2 . 3]" 1
371 1 73 ALA MB 1 74 CYS H . . 4.040 2.835 2.595 3.289 . 0 0 "[ . 1 . 2 . 3]" 1
372 1 31 GLU H 1 33 ALA MB . . 6.020 4.675 3.687 6.057 0.037 15 0 "[ . 1 . 2 . 3]" 1
373 1 65 ALA H 1 65 ALA MB . . 3.470 2.572 2.369 2.733 . 0 0 "[ . 1 . 2 . 3]" 1
374 1 44 THR MG 1 46 LEU H . . 6.020 3.711 2.143 5.058 . 0 0 "[ . 1 . 2 . 3]" 1
375 1 72 THR MG 1 74 CYS H . . 6.020 4.893 4.299 5.454 . 0 0 "[ . 1 . 2 . 3]" 1
376 1 47 VAL H 1 47 VAL MG2 . . 4.000 2.838 2.321 3.363 . 0 0 "[ . 1 . 2 . 3]" 1
377 1 47 VAL H 1 47 VAL MG1 . . 3.900 3.940 3.774 3.990 0.090 30 0 "[ . 1 . 2 . 3]" 1
378 1 58 LEU MD2 1 74 CYS H . . 5.680 5.560 4.630 5.793 0.113 6 0 "[ . 1 . 2 . 3]" 1
379 1 61 LEU H 1 61 LEU QD . . 5.090 3.766 3.335 4.005 . 0 0 "[ . 1 . 2 . 3]" 1
380 1 56 THR H 1 57 ILE MG . . 6.020 5.902 5.562 6.030 0.010 6 0 "[ . 1 . 2 . 3]" 1
381 1 58 LEU MD1 1 74 CYS H . . 5.680 4.554 3.927 4.988 . 0 0 "[ . 1 . 2 . 3]" 1
382 1 30 ALA H 1 30 ALA MB . . 3.420 2.444 2.214 2.908 . 0 0 "[ . 1 . 2 . 3]" 1
383 1 50 ALA H 1 50 ALA MB . . 3.570 2.238 2.055 2.751 . 0 0 "[ . 1 . 2 . 3]" 1
384 1 60 ALA H 1 60 ALA MB . . 3.440 2.444 2.337 2.541 . 0 0 "[ . 1 . 2 . 3]" 1
385 1 17 PHE QE 1 46 LEU MD1 . . 8.150 3.603 2.192 5.497 . 0 0 "[ . 1 . 2 . 3]" 1
386 1 6 ILE MD 1 24 PHE HZ . . 5.630 4.578 3.375 5.132 . 0 0 "[ . 1 . 2 . 3]" 1
387 1 6 ILE MD 1 24 PHE QE . . 6.620 2.893 2.157 3.794 . 0 0 "[ . 1 . 2 . 3]" 1
388 1 6 ILE MG 1 24 PHE HZ . . 5.970 3.900 2.858 4.787 . 0 0 "[ . 1 . 2 . 3]" 1
389 1 17 PHE HZ 1 47 VAL MG2 . . 4.900 4.896 4.056 5.049 0.149 5 0 "[ . 1 . 2 . 3]" 1
390 1 24 PHE QE 1 44 THR MG . . 7.450 3.240 1.971 4.839 . 0 0 "[ . 1 . 2 . 3]" 1
391 1 25 TYR QE 1 46 LEU MD1 . . 7.680 5.244 2.484 6.507 . 0 0 "[ . 1 . 2 . 3]" 1
392 1 25 TYR QE 1 46 LEU MD2 . . 7.680 3.454 2.239 6.585 . 0 0 "[ . 1 . 2 . 3]" 1
393 1 25 TYR QE 1 47 VAL MG2 . . 8.150 3.712 2.112 5.948 . 0 0 "[ . 1 . 2 . 3]" 1
394 1 25 TYR QE 1 42 THR MG . . 7.810 7.007 5.125 7.841 0.031 4 0 "[ . 1 . 2 . 3]" 1
395 1 25 TYR QE 1 50 ALA MB . . 8.150 6.496 5.330 7.256 . 0 0 "[ . 1 . 2 . 3]" 1
396 1 20 TYR QE 1 21 VAL MG1 . . 8.150 6.925 4.736 7.985 . 0 0 "[ . 1 . 2 . 3]" 1
397 1 9 ILE MG 1 24 PHE QD . . 6.980 6.786 5.960 7.043 0.063 1 0 "[ . 1 . 2 . 3]" 1
398 1 20 TYR QE 1 21 VAL MG2 . . 8.150 6.296 4.569 8.188 0.038 25 0 "[ . 1 . 2 . 3]" 1
399 1 9 ILE MD 1 24 PHE QD . . 6.690 4.533 4.035 5.061 . 0 0 "[ . 1 . 2 . 3]" 1
400 1 6 ILE MG 1 24 PHE QD . . 6.410 3.405 2.140 4.907 . 0 0 "[ . 1 . 2 . 3]" 1
401 1 44 THR HA 1 44 THR MG . . 3.420 2.784 2.055 3.248 . 0 0 "[ . 1 . 2 . 3]" 1
402 1 67 LEU HA 1 67 LEU MD2 . . 3.760 2.451 2.248 2.585 . 0 0 "[ . 1 . 2 . 3]" 1
403 1 9 ILE HA 1 9 ILE MD . . 4.000 4.061 3.970 4.108 0.108 5 0 "[ . 1 . 2 . 3]" 1
404 1 72 THR HA 1 72 THR MG . . 3.420 2.328 2.139 2.694 . 0 0 "[ . 1 . 2 . 3]" 1
405 1 30 ALA HA 1 33 ALA MB . . 4.200 4.076 2.219 4.367 0.167 23 0 "[ . 1 . 2 . 3]" 1
406 1 6 ILE MD 1 7 LEU HA . . 4.850 2.866 2.202 3.800 . 0 0 "[ . 1 . 2 . 3]" 1
407 1 58 LEU HA 1 58 LEU MD1 . . 4.150 3.339 3.196 3.560 . 0 0 "[ . 1 . 2 . 3]" 1
408 1 6 ILE MG 1 27 THR HB . . 3.420 3.121 2.190 3.486 0.066 5 0 "[ . 1 . 2 . 3]" 1
409 1 58 LEU HA 1 58 LEU MD2 . . 4.150 3.504 3.265 3.640 . 0 0 "[ . 1 . 2 . 3]" 1
410 1 28 LEU HA 1 28 LEU MD1 . . 3.830 3.344 2.843 3.648 . 0 0 "[ . 1 . 2 . 3]" 1
411 1 28 LEU HA 1 28 LEU MD2 . . 3.830 2.801 1.982 3.867 0.037 20 0 "[ . 1 . 2 . 3]" 1
412 1 6 ILE MD 1 24 PHE HA . . 5.080 3.959 3.366 4.888 . 0 0 "[ . 1 . 2 . 3]" 1
413 1 58 LEU MD1 1 70 MET HA . . 3.810 3.600 3.490 3.817 0.007 8 0 "[ . 1 . 2 . 3]" 1
414 1 58 LEU MD2 1 70 MET HA . . 3.810 3.793 3.644 3.875 0.065 13 0 "[ . 1 . 2 . 3]" 1
415 1 57 ILE HA 1 57 ILE MG . . 3.420 2.561 2.391 2.754 . 0 0 "[ . 1 . 2 . 3]" 1
416 1 9 ILE MD 1 24 PHE HA . . 4.410 3.632 2.297 4.437 0.027 17 0 "[ . 1 . 2 . 3]" 1
417 1 6 ILE MD 1 28 LEU H . . 5.920 5.925 5.642 6.040 0.120 18 0 "[ . 1 . 2 . 3]" 1
418 1 58 LEU HB3 1 58 LEU MD2 . . 3.420 2.170 2.027 2.304 . 0 0 "[ . 1 . 2 . 3]" 1
419 1 58 LEU HB3 1 58 LEU MD1 . . 3.420 3.161 3.004 3.202 . 0 0 "[ . 1 . 2 . 3]" 1
420 1 67 LEU HB2 1 67 LEU MD2 . . 3.570 3.192 3.144 3.233 . 0 0 "[ . 1 . 2 . 3]" 1
421 1 67 LEU HB2 1 67 LEU MD1 . . 3.420 2.543 2.433 2.693 . 0 0 "[ . 1 . 2 . 3]" 1
422 1 21 VAL HA 1 46 LEU MD1 . . 6.020 3.305 1.960 4.245 . 0 0 "[ . 1 . 2 . 3]" 1
423 1 58 LEU HB2 1 58 LEU MD1 . . 3.420 2.191 2.114 2.331 . 0 0 "[ . 1 . 2 . 3]" 1
424 1 58 LEU HB2 1 58 LEU MD2 . . 3.420 2.586 2.433 2.865 . 0 0 "[ . 1 . 2 . 3]" 1
425 1 21 VAL HA 1 46 LEU MD2 . . 6.020 2.411 2.030 3.598 . 0 0 "[ . 1 . 2 . 3]" 1
426 1 57 ILE MG 1 70 MET HG2 . . 6.020 4.853 4.020 5.940 . 0 0 "[ . 1 . 2 . 3]" 1
427 1 47 VAL MG1 1 48 GLN HG3 . . 4.800 4.420 3.321 4.867 0.067 4 0 "[ . 1 . 2 . 3]" 1
428 1 53 ASP QB 1 57 ILE MD . . 5.190 3.012 2.144 3.918 . 0 0 "[ . 1 . 2 . 3]" 1
429 1 9 ILE HB 1 9 ILE MD . . 3.600 2.249 2.152 2.465 . 0 0 "[ . 1 . 2 . 3]" 1
430 1 6 ILE MD 1 7 LEU QB . . 4.300 3.899 3.079 4.404 0.104 7 0 "[ . 1 . 2 . 3]" 1
431 1 6 ILE HA 1 6 ILE MD . . 4.540 3.047 2.063 3.675 . 0 0 "[ . 1 . 2 . 3]" 1
432 1 21 VAL H 1 46 LEU MD1 . . 6.020 3.720 2.479 4.853 . 0 0 "[ . 1 . 2 . 3]" 1
433 1 56 THR MG 1 57 ILE H . . 5.210 3.743 2.755 4.165 . 0 0 "[ . 1 . 2 . 3]" 1
434 1 17 PHE QD 1 47 VAL MG2 . . 6.560 5.345 2.125 6.557 . 0 0 "[ . 1 . 2 . 3]" 1
435 1 17 PHE QE 1 47 VAL MG2 . . 8.020 4.047 2.079 5.106 . 0 0 "[ . 1 . 2 . 3]" 1
436 1 9 ILE H 1 9 ILE MD . . 4.590 4.042 3.608 4.174 . 0 0 "[ . 1 . 2 . 3]" 1
437 1 57 ILE H 1 57 ILE MD . . 3.420 3.428 3.235 3.499 0.079 9 0 "[ . 1 . 2 . 3]" 1
438 1 17 PHE QE 1 47 VAL MG1 . . 8.150 5.727 4.624 6.800 . 0 0 "[ . 1 . 2 . 3]" 1
439 1 17 PHE QD 1 21 VAL MG2 . . 6.950 4.482 2.485 5.325 . 0 0 "[ . 1 . 2 . 3]" 1
440 1 17 PHE QE 1 57 ILE MG . . 8.050 6.727 5.958 7.743 . 0 0 "[ . 1 . 2 . 3]" 1
441 1 17 PHE QD 1 21 VAL MG1 . . 6.950 4.361 3.180 5.004 . 0 0 "[ . 1 . 2 . 3]" 1
442 1 6 ILE MD 1 9 ILE H . . 6.020 3.868 3.403 4.303 . 0 0 "[ . 1 . 2 . 3]" 1
443 1 6 ILE H 1 6 ILE MD . . 5.010 4.233 3.981 4.486 . 0 0 "[ . 1 . 2 . 3]" 1
444 1 6 ILE MD 1 8 ASP H . . 3.900 3.978 3.577 4.091 0.191 18 0 "[ . 1 . 2 . 3]" 1
445 1 24 PHE HZ 1 42 THR MG . . 5.600 4.938 4.059 5.193 . 0 0 "[ . 1 . 2 . 3]" 1
446 1 27 THR HA 1 27 THR MG . . 3.420 2.289 2.072 2.789 . 0 0 "[ . 1 . 2 . 3]" 1
447 1 27 THR HA 1 30 ALA MB . . 6.020 4.159 2.738 5.942 . 0 0 "[ . 1 . 2 . 3]" 1
448 1 57 ILE HA 1 60 ALA MB . . 4.280 4.108 3.675 4.318 0.038 11 0 "[ . 1 . 2 . 3]" 1
449 1 70 MET HA 1 73 ALA MB . . 4.410 2.307 2.021 3.364 . 0 0 "[ . 1 . 2 . 3]" 1
450 1 9 ILE MG 1 20 TYR QD . . 6.380 5.856 3.547 6.460 0.080 28 0 "[ . 1 . 2 . 3]" 1
451 1 17 PHE QE 1 46 LEU MD2 . . 8.150 4.729 2.912 5.290 . 0 0 "[ . 1 . 2 . 3]" 1
452 1 17 PHE QE 1 67 LEU MD2 . . 7.660 2.877 2.394 3.322 . 0 0 "[ . 1 . 2 . 3]" 1
453 1 17 PHE QD 1 67 LEU MD1 . . 5.810 4.962 3.174 5.818 0.008 11 0 "[ . 1 . 2 . 3]" 1
454 1 6 ILE MD 1 20 TYR QE . . 8.080 3.164 2.078 4.823 . 0 0 "[ . 1 . 2 . 3]" 1
455 1 9 ILE MD 1 20 TYR HH . . 6.020 3.631 2.550 5.535 . 0 0 "[ . 1 . 2 . 3]" 1
456 1 27 THR MG 1 28 LEU H . . 5.910 3.873 2.558 4.421 . 0 0 "[ . 1 . 2 . 3]" 1
457 1 5 SER H 1 7 LEU QD . . 7.100 4.864 3.472 6.444 . 0 0 "[ . 1 . 2 . 3]" 1
458 1 57 ILE MG 1 70 MET HG3 . . 6.020 4.510 3.833 6.039 0.019 30 0 "[ . 1 . 2 . 3]" 1
459 1 57 ILE MG 1 61 LEU HB3 . . 3.570 2.776 2.482 3.328 . 0 0 "[ . 1 . 2 . 3]" 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 248
_Distance_constraint_stats_list.Viol_count 1702
_Distance_constraint_stats_list.Viol_total 3488.135
_Distance_constraint_stats_list.Viol_max 0.272
_Distance_constraint_stats_list.Viol_rms 0.0384
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0156
_Distance_constraint_stats_list.Viol_average_violations_only 0.0683
_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 5 SER 1.099 0.111 29 0 "[ . 1 . 2 . 3]"
1 6 ILE 4.746 0.139 8 0 "[ . 1 . 2 . 3]"
1 9 ILE 1.821 0.174 9 0 "[ . 1 . 2 . 3]"
1 10 ARG 3.675 0.165 20 0 "[ . 1 . 2 . 3]"
1 11 GLN 3.260 0.272 23 0 "[ . 1 . 2 . 3]"
1 12 GLY 5.117 0.272 23 0 "[ . 1 . 2 . 3]"
1 13 PRO 2.308 0.126 7 0 "[ . 1 . 2 . 3]"
1 14 LYS 1.773 0.187 23 0 "[ . 1 . 2 . 3]"
1 15 GLU 0.552 0.153 26 0 "[ . 1 . 2 . 3]"
1 17 PHE 4.127 0.174 20 0 "[ . 1 . 2 . 3]"
1 18 ARG 3.792 0.228 17 0 "[ . 1 . 2 . 3]"
1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 TYR 4.081 0.228 17 0 "[ . 1 . 2 . 3]"
1 21 VAL 2.879 0.174 20 0 "[ . 1 . 2 . 3]"
1 22 ASP 0.388 0.071 28 0 "[ . 1 . 2 . 3]"
1 23 ARG 4.058 0.241 17 0 "[ . 1 . 2 . 3]"
1 24 PHE 8.466 0.241 17 0 "[ . 1 . 2 . 3]"
1 25 TYR 8.478 0.265 5 0 "[ . 1 . 2 . 3]"
1 26 LYS 0.738 0.172 13 0 "[ . 1 . 2 . 3]"
1 28 LEU 5.684 0.240 3 0 "[ . 1 . 2 . 3]"
1 29 ARG 2.596 0.164 24 0 "[ . 1 . 2 . 3]"
1 31 GLU 0.807 0.205 14 0 "[ . 1 . 2 . 3]"
1 32 GLN 2.692 0.196 17 0 "[ . 1 . 2 . 3]"
1 33 ALA 0.472 0.089 6 0 "[ . 1 . 2 . 3]"
1 35 GLN 0.227 0.049 4 0 "[ . 1 . 2 . 3]"
1 36 GLU 3.101 0.239 2 0 "[ . 1 . 2 . 3]"
1 37 VAL 1.432 0.105 6 0 "[ . 1 . 2 . 3]"
1 38 LYS 3.384 0.239 2 0 "[ . 1 . 2 . 3]"
1 39 ASN 7.492 0.192 30 0 "[ . 1 . 2 . 3]"
1 41 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 42 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 43 GLU 5.343 0.193 26 0 "[ . 1 . 2 . 3]"
1 44 THR 4.601 0.193 26 0 "[ . 1 . 2 . 3]"
1 45 LEU 3.972 0.183 19 0 "[ . 1 . 2 . 3]"
1 46 LEU 2.041 0.118 30 0 "[ . 1 . 2 . 3]"
1 47 VAL 0.646 0.118 30 0 "[ . 1 . 2 . 3]"
1 48 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 49 ASN 1.265 0.138 19 0 "[ . 1 . 2 . 3]"
1 50 ALA 0.008 0.008 6 0 "[ . 1 . 2 . 3]"
1 51 ASN 3.444 0.144 5 0 "[ . 1 . 2 . 3]"
1 52 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 53 ASP 0.458 0.113 17 0 "[ . 1 . 2 . 3]"
1 54 CYS 5.078 0.202 15 0 "[ . 1 . 2 . 3]"
1 55 LYS 10.606 0.246 26 0 "[ . 1 . 2 . 3]"
1 56 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 57 ILE 6.375 0.236 8 0 "[ . 1 . 2 . 3]"
1 58 LEU 14.127 0.226 16 0 "[ . 1 . 2 . 3]"
1 59 LYS 8.210 0.226 16 0 "[ . 1 . 2 . 3]"
1 60 ALA 1.005 0.096 18 0 "[ . 1 . 2 . 3]"
1 62 GLY 1.839 0.089 30 0 "[ . 1 . 2 . 3]"
1 63 PRO 0.309 0.051 28 0 "[ . 1 . 2 . 3]"
1 64 ALA 1.428 0.089 30 0 "[ . 1 . 2 . 3]"
1 65 ALA 0.505 0.045 25 0 "[ . 1 . 2 . 3]"
1 67 LEU 4.984 0.189 30 0 "[ . 1 . 2 . 3]"
1 68 GLU 6.479 0.248 30 0 "[ . 1 . 2 . 3]"
1 69 GLU 10.088 0.248 30 0 "[ . 1 . 2 . 3]"
1 70 MET 8.998 0.231 8 0 "[ . 1 . 2 . 3]"
1 71 MET 6.998 0.265 5 0 "[ . 1 . 2 . 3]"
1 72 THR 1.801 0.110 16 0 "[ . 1 . 2 . 3]"
1 73 ALA 2.316 0.164 22 0 "[ . 1 . 2 . 3]"
1 74 CYS 3.217 0.112 24 0 "[ . 1 . 2 . 3]"
1 75 GLN 4.532 0.185 12 0 "[ . 1 . 2 . 3]"
1 77 VAL 2.216 0.185 12 0 "[ . 1 . 2 . 3]"
1 82 HIS 0.293 0.056 4 0 "[ . 1 . 2 . 3]"
1 83 LYS 1.175 0.146 3 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 SER QB 1 6 ILE MD . . 5.340 5.304 4.681 5.451 0.111 29 0 "[ . 1 . 2 . 3]" 2
2 1 6 ILE MG 1 28 LEU QB . . 3.380 2.730 1.976 3.474 0.094 22 0 "[ . 1 . 2 . 3]" 2
3 1 6 ILE QG 1 24 PHE QE . . 4.430 2.315 1.961 3.039 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 6 ILE QG 1 24 PHE HZ . . 3.850 3.688 2.927 3.978 0.128 12 0 "[ . 1 . 2 . 3]" 2
5 1 6 ILE MD 1 9 ILE QG . . 4.900 2.976 2.082 4.249 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 6 ILE MD 1 10 ARG QD . . 5.340 4.906 2.954 5.445 0.105 27 0 "[ . 1 . 2 . 3]" 2
7 1 6 ILE MD 1 24 PHE QB . . 4.370 3.721 2.810 4.390 0.020 9 0 "[ . 1 . 2 . 3]" 2
8 1 6 ILE MD 1 43 GLU QB . . 3.470 3.452 2.818 3.609 0.139 8 0 "[ . 1 . 2 . 3]" 2
9 1 9 ILE H 1 9 ILE QG . . 2.510 2.397 1.852 2.567 0.057 27 0 "[ . 1 . 2 . 3]" 2
10 1 9 ILE QG 1 10 ARG H . . 4.560 3.466 2.697 4.393 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 9 ILE QG 1 11 GLN H . . 4.580 4.541 2.876 4.754 0.174 9 0 "[ . 1 . 2 . 3]" 2
12 1 9 ILE QG 1 24 PHE QD . . 5.870 5.045 4.624 5.826 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 9 ILE MD 1 45 LEU QD . . 6.920 5.440 4.483 6.641 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 10 ARG H 1 10 ARG QD . . 3.930 3.817 3.210 4.095 0.165 20 0 "[ . 1 . 2 . 3]" 2
15 1 10 ARG QD 1 12 GLY QA . . 3.490 3.492 2.892 3.641 0.151 14 0 "[ . 1 . 2 . 3]" 2
16 1 11 GLN QB 1 12 GLY H . . 3.590 2.866 2.118 3.839 0.249 16 0 "[ . 1 . 2 . 3]" 2
17 1 11 GLN QB 1 20 TYR QE . . 4.710 3.833 2.347 4.744 0.034 17 0 "[ . 1 . 2 . 3]" 2
18 1 11 GLN QB 1 20 TYR HH . . 4.540 3.789 2.303 4.605 0.065 23 0 "[ . 1 . 2 . 3]" 2
19 1 11 GLN QG 1 12 GLY H . . 3.770 3.337 2.109 4.042 0.272 23 0 "[ . 1 . 2 . 3]" 2
20 1 12 GLY QA 1 13 PRO QG . . 3.830 3.893 3.819 3.956 0.126 7 0 "[ . 1 . 2 . 3]" 2
21 1 12 GLY QA 1 13 PRO HD3 . . 3.010 2.847 2.378 3.094 0.084 7 0 "[ . 1 . 2 . 3]" 2
22 1 12 GLY QA 1 20 TYR QE . . 6.850 4.747 3.402 6.467 . 0 0 "[ . 1 . 2 . 3]" 2
23 1 13 PRO QB 1 45 LEU QD . . 6.780 2.878 1.943 4.870 . 0 0 "[ . 1 . 2 . 3]" 2
24 1 13 PRO QB 1 46 LEU QD . . 6.440 2.970 1.881 5.759 . 0 0 "[ . 1 . 2 . 3]" 2
25 1 13 PRO QG 1 45 LEU QD . . 3.530 2.370 1.844 3.575 0.045 19 0 "[ . 1 . 2 . 3]" 2
26 1 14 LYS H 1 14 LYS QB . . 3.210 2.568 2.068 3.317 0.107 12 0 "[ . 1 . 2 . 3]" 2
27 1 14 LYS HA 1 14 LYS QB . . 2.310 2.300 2.089 2.497 0.187 23 0 "[ . 1 . 2 . 3]" 2
28 1 14 LYS QB 1 15 GLU H . . 3.600 2.966 1.819 3.753 0.153 26 0 "[ . 1 . 2 . 3]" 2
29 1 15 GLU H 1 15 GLU QB . . 3.050 2.599 2.048 3.061 0.011 1 0 "[ . 1 . 2 . 3]" 2
30 1 15 GLU HA 1 15 GLU QB . . 2.600 2.372 2.119 2.579 . 0 0 "[ . 1 . 2 . 3]" 2
31 1 17 PHE H 1 18 ARG QG . . 4.880 4.624 3.716 4.960 0.080 20 0 "[ . 1 . 2 . 3]" 2
32 1 17 PHE HB2 1 21 VAL QG . . 5.110 5.094 4.312 5.284 0.174 20 0 "[ . 1 . 2 . 3]" 2
33 1 17 PHE QD 1 21 VAL QG . . 5.710 3.845 2.476 4.376 . 0 0 "[ . 1 . 2 . 3]" 2
34 1 17 PHE QD 1 46 LEU QD . . 7.970 3.205 2.095 4.427 . 0 0 "[ . 1 . 2 . 3]" 2
35 1 17 PHE QD 1 54 CYS QB . . 4.620 4.577 3.555 4.759 0.139 6 0 "[ . 1 . 2 . 3]" 2
36 1 17 PHE QD 1 58 LEU QD . . 7.970 3.466 2.795 3.875 . 0 0 "[ . 1 . 2 . 3]" 2
37 1 17 PHE QD 1 62 GLY QA . . 6.850 6.114 4.897 6.887 0.037 11 0 "[ . 1 . 2 . 3]" 2
38 1 17 PHE QE 1 21 VAL QG . . 6.690 4.459 3.088 5.094 . 0 0 "[ . 1 . 2 . 3]" 2
39 1 17 PHE QE 1 39 ASN QD . . 6.470 6.026 5.258 6.528 0.058 9 0 "[ . 1 . 2 . 3]" 2
40 1 17 PHE QE 1 54 CYS QB . . 6.640 4.312 2.622 5.342 . 0 0 "[ . 1 . 2 . 3]" 2
41 1 17 PHE QE 1 58 LEU QD . . 5.950 2.511 2.015 2.767 . 0 0 "[ . 1 . 2 . 3]" 2
42 1 17 PHE QE 1 71 MET QB . . 4.780 4.316 3.524 4.834 0.054 18 0 "[ . 1 . 2 . 3]" 2
43 1 17 PHE QE 1 71 MET QG . . 5.190 4.357 3.088 4.913 . 0 0 "[ . 1 . 2 . 3]" 2
44 1 17 PHE HZ 1 46 LEU QD . . 4.400 4.209 3.643 4.484 0.084 21 0 "[ . 1 . 2 . 3]" 2
45 1 17 PHE HZ 1 58 LEU QD . . 3.410 2.295 1.989 2.625 . 0 0 "[ . 1 . 2 . 3]" 2
46 1 18 ARG H 1 18 ARG QG . . 2.390 2.136 1.790 2.488 0.098 20 0 "[ . 1 . 2 . 3]" 2
47 1 18 ARG HA 1 21 VAL QG . . 4.080 1.936 1.796 2.233 . 0 0 "[ . 1 . 2 . 3]" 2
48 1 18 ARG QD 1 19 ASP H . . 4.020 2.264 1.627 2.716 . 0 0 "[ . 1 . 2 . 3]" 2
49 1 18 ARG QD 1 20 TYR H . . 4.120 4.227 4.122 4.348 0.228 17 0 "[ . 1 . 2 . 3]" 2
50 1 18 ARG QD 1 21 VAL QG . . 5.740 4.405 3.050 4.925 . 0 0 "[ . 1 . 2 . 3]" 2
51 1 19 ASP H 1 21 VAL QG . . 5.610 4.281 3.974 4.508 . 0 0 "[ . 1 . 2 . 3]" 2
52 1 20 TYR H 1 20 TYR QB . . 3.020 2.461 2.154 2.768 . 0 0 "[ . 1 . 2 . 3]" 2
53 1 20 TYR H 1 21 VAL QG . . 5.610 3.701 2.999 4.249 . 0 0 "[ . 1 . 2 . 3]" 2
54 1 20 TYR HA 1 23 ARG QB . . 3.140 3.047 2.606 3.206 0.066 12 0 "[ . 1 . 2 . 3]" 2
55 1 20 TYR QB 1 21 VAL H . . 3.920 2.844 2.557 3.224 . 0 0 "[ . 1 . 2 . 3]" 2
56 1 20 TYR QD 1 21 VAL QG . . 6.940 4.665 3.440 5.624 . 0 0 "[ . 1 . 2 . 3]" 2
57 1 20 TYR QE 1 23 ARG QG . . 5.680 5.117 4.195 5.763 0.083 12 0 "[ . 1 . 2 . 3]" 2
58 1 20 TYR QE 1 45 LEU QD . . 7.150 2.619 2.011 4.796 . 0 0 "[ . 1 . 2 . 3]" 2
59 1 21 VAL H 1 21 VAL QG . . 3.810 2.442 1.910 2.909 . 0 0 "[ . 1 . 2 . 3]" 2
60 1 21 VAL HA 1 24 PHE QB . . 3.990 2.443 2.063 3.050 . 0 0 "[ . 1 . 2 . 3]" 2
61 1 21 VAL HA 1 46 LEU QD . . 4.600 2.230 1.920 2.640 . 0 0 "[ . 1 . 2 . 3]" 2
62 1 21 VAL HB 1 46 LEU QD . . 5.910 2.926 1.914 4.321 . 0 0 "[ . 1 . 2 . 3]" 2
63 1 21 VAL QG 1 22 ASP H . . 5.030 2.185 1.869 3.206 . 0 0 "[ . 1 . 2 . 3]" 2
64 1 21 VAL QG 1 22 ASP HA . . 4.830 3.231 2.969 3.709 . 0 0 "[ . 1 . 2 . 3]" 2
65 1 21 VAL QG 1 24 PHE QB . . 3.780 3.491 2.890 3.881 0.101 24 0 "[ . 1 . 2 . 3]" 2
66 1 21 VAL QG 1 25 TYR H . . 5.940 3.649 3.143 4.456 . 0 0 "[ . 1 . 2 . 3]" 2
67 1 21 VAL QG 1 25 TYR QB . . 6.780 3.328 2.683 4.245 . 0 0 "[ . 1 . 2 . 3]" 2
68 1 21 VAL QG 1 25 TYR QE . . 5.950 3.222 2.083 4.928 . 0 0 "[ . 1 . 2 . 3]" 2
69 1 21 VAL QG 1 46 LEU HB2 . . 5.940 2.366 1.880 3.062 . 0 0 "[ . 1 . 2 . 3]" 2
70 1 21 VAL QG 1 46 LEU QD . . 5.230 2.117 1.778 2.689 . 0 0 "[ . 1 . 2 . 3]" 2
71 1 21 VAL QG 1 47 VAL HB . . 4.400 4.080 3.854 4.379 . 0 0 "[ . 1 . 2 . 3]" 2
72 1 21 VAL QG 1 47 VAL MG2 . . 6.370 3.955 3.242 4.366 . 0 0 "[ . 1 . 2 . 3]" 2
73 1 21 VAL QG 1 71 MET QG . . 5.090 5.065 4.734 5.185 0.095 26 0 "[ . 1 . 2 . 3]" 2
74 1 22 ASP H 1 22 ASP QB . . 2.820 2.083 1.973 2.243 . 0 0 "[ . 1 . 2 . 3]" 2
75 1 22 ASP HA 1 22 ASP QB . . 2.500 2.463 2.304 2.571 0.071 28 0 "[ . 1 . 2 . 3]" 2
76 1 23 ARG H 1 23 ARG QB . . 2.910 2.873 2.577 2.980 0.070 30 0 "[ . 1 . 2 . 3]" 2
77 1 23 ARG H 1 23 ARG QG . . 2.390 1.943 1.774 2.517 0.127 17 0 "[ . 1 . 2 . 3]" 2
78 1 23 ARG H 1 23 ARG QD . . 2.480 2.303 1.695 2.502 0.022 19 0 "[ . 1 . 2 . 3]" 2
79 1 23 ARG HA 1 23 ARG QB . . 2.630 2.245 2.164 2.407 . 0 0 "[ . 1 . 2 . 3]" 2
80 1 23 ARG HA 1 23 ARG QD . . 3.320 2.559 2.247 3.496 0.176 13 0 "[ . 1 . 2 . 3]" 2
81 1 23 ARG HA 1 26 LYS QB . . 2.990 2.748 2.272 3.162 0.172 13 0 "[ . 1 . 2 . 3]" 2
82 1 23 ARG QB 1 23 ARG QD . . 2.630 2.532 2.217 2.709 0.079 12 0 "[ . 1 . 2 . 3]" 2
83 1 23 ARG QB 1 23 ARG HE . . 3.370 3.069 2.608 3.583 0.213 6 0 "[ . 1 . 2 . 3]" 2
84 1 23 ARG QB 1 24 PHE H . . 3.530 2.883 2.468 3.224 . 0 0 "[ . 1 . 2 . 3]" 2
85 1 23 ARG HE 1 23 ARG QG . . 3.690 2.172 1.858 2.774 . 0 0 "[ . 1 . 2 . 3]" 2
86 1 23 ARG QG 1 24 PHE H . . 3.940 3.575 3.303 4.181 0.241 17 0 "[ . 1 . 2 . 3]" 2
87 1 23 ARG QD 1 24 PHE H . . 4.540 4.388 3.640 4.576 0.036 8 0 "[ . 1 . 2 . 3]" 2
88 1 24 PHE H 1 24 PHE QB . . 2.810 2.181 2.045 2.310 . 0 0 "[ . 1 . 2 . 3]" 2
89 1 24 PHE H 1 45 LEU QD . . 5.940 6.000 5.932 6.123 0.183 19 0 "[ . 1 . 2 . 3]" 2
90 1 24 PHE H 1 46 LEU QD . . 5.940 4.127 3.667 4.835 . 0 0 "[ . 1 . 2 . 3]" 2
91 1 24 PHE HA 1 46 LEU QD . . 5.940 4.730 4.094 5.491 . 0 0 "[ . 1 . 2 . 3]" 2
92 1 24 PHE QB 1 25 TYR H . . 2.500 2.393 2.148 2.557 0.057 19 0 "[ . 1 . 2 . 3]" 2
93 1 24 PHE QB 1 46 LEU QD . . 5.060 2.436 1.967 3.054 . 0 0 "[ . 1 . 2 . 3]" 2
94 1 24 PHE QD 1 28 LEU QB . . 5.260 3.241 2.455 3.736 . 0 0 "[ . 1 . 2 . 3]" 2
95 1 24 PHE QD 1 46 LEU QD . . 6.880 2.450 1.884 2.947 . 0 0 "[ . 1 . 2 . 3]" 2
96 1 24 PHE QE 1 28 LEU QB . . 4.880 2.707 1.986 3.407 . 0 0 "[ . 1 . 2 . 3]" 2
97 1 24 PHE QE 1 28 LEU QD . . 5.990 2.485 1.961 3.042 . 0 0 "[ . 1 . 2 . 3]" 2
98 1 24 PHE QE 1 45 LEU QB . . 5.210 5.088 4.308 5.343 0.133 12 0 "[ . 1 . 2 . 3]" 2
99 1 24 PHE QE 1 46 LEU QD . . 7.110 3.305 2.569 3.962 . 0 0 "[ . 1 . 2 . 3]" 2
100 1 24 PHE HZ 1 28 LEU QB . . 3.480 3.446 2.581 3.720 0.240 3 0 "[ . 1 . 2 . 3]" 2
101 1 24 PHE HZ 1 28 LEU QD . . 5.940 2.688 1.956 3.367 . 0 0 "[ . 1 . 2 . 3]" 2
102 1 24 PHE HZ 1 32 GLN QG . . 4.590 4.625 4.098 4.786 0.196 17 0 "[ . 1 . 2 . 3]" 2
103 1 24 PHE HZ 1 43 GLU QG . . 4.880 2.455 2.012 3.766 . 0 0 "[ . 1 . 2 . 3]" 2
104 1 24 PHE HZ 1 46 LEU QD . . 5.940 4.596 4.047 5.160 . 0 0 "[ . 1 . 2 . 3]" 2
105 1 25 TYR HA 1 28 LEU QB . . 2.640 2.094 1.865 2.658 0.018 24 0 "[ . 1 . 2 . 3]" 2
106 1 25 TYR QB 1 28 LEU QD . . 6.780 3.950 3.315 5.087 . 0 0 "[ . 1 . 2 . 3]" 2
107 1 25 TYR QD 1 26 LYS QB . . 6.850 6.055 5.665 6.386 . 0 0 "[ . 1 . 2 . 3]" 2
108 1 25 TYR QD 1 28 LEU QD . . 5.960 2.879 2.220 4.180 . 0 0 "[ . 1 . 2 . 3]" 2
109 1 25 TYR QD 1 39 ASN QD . . 4.870 4.939 4.701 5.041 0.171 26 0 "[ . 1 . 2 . 3]" 2
110 1 25 TYR QD 1 46 LEU QD . . 7.940 3.230 2.199 3.915 . 0 0 "[ . 1 . 2 . 3]" 2
111 1 25 TYR QE 1 36 GLU QB . . 6.430 5.557 4.957 6.177 . 0 0 "[ . 1 . 2 . 3]" 2
112 1 25 TYR QE 1 36 GLU QG . . 6.860 6.801 6.288 6.976 0.116 25 0 "[ . 1 . 2 . 3]" 2
113 1 25 TYR QE 1 46 LEU QD . . 6.640 3.120 2.233 4.146 . 0 0 "[ . 1 . 2 . 3]" 2
114 1 25 TYR HH 1 39 ASN QB . . 2.580 2.594 2.268 2.772 0.192 30 0 "[ . 1 . 2 . 3]" 2
115 1 25 TYR HH 1 71 MET QG . . 4.120 4.229 4.123 4.385 0.265 5 0 "[ . 1 . 2 . 3]" 2
116 1 26 LYS H 1 26 LYS QB . . 3.450 2.133 2.008 2.300 . 0 0 "[ . 1 . 2 . 3]" 2
117 1 26 LYS HA 1 26 LYS QB . . 2.550 2.236 2.104 2.476 . 0 0 "[ . 1 . 2 . 3]" 2
118 1 28 LEU H 1 28 LEU QD . . 3.870 3.703 3.593 3.797 . 0 0 "[ . 1 . 2 . 3]" 2
119 1 28 LEU HA 1 28 LEU QD . . 3.360 2.506 1.966 3.325 . 0 0 "[ . 1 . 2 . 3]" 2
120 1 28 LEU QB 1 29 ARG H . . 2.640 2.645 2.283 2.753 0.113 4 0 "[ . 1 . 2 . 3]" 2
121 1 28 LEU QB 1 46 LEU QD . . 5.190 5.135 4.534 5.298 0.108 29 0 "[ . 1 . 2 . 3]" 2
122 1 28 LEU QD 1 29 ARG H . . 4.520 2.974 2.364 3.591 . 0 0 "[ . 1 . 2 . 3]" 2
123 1 28 LEU QD 1 29 ARG QG . . 4.240 4.257 3.946 4.404 0.164 24 0 "[ . 1 . 2 . 3]" 2
124 1 28 LEU QD 1 31 GLU QG . . 4.240 3.812 2.523 4.295 0.055 11 0 "[ . 1 . 2 . 3]" 2
125 1 29 ARG H 1 29 ARG QG . . 3.060 2.213 1.928 2.660 . 0 0 "[ . 1 . 2 . 3]" 2
126 1 31 GLU H 1 31 GLU QB . . 3.550 2.622 1.931 3.200 . 0 0 "[ . 1 . 2 . 3]" 2
127 1 31 GLU H 1 31 GLU QG . . 3.640 2.783 2.050 3.845 0.205 14 0 "[ . 1 . 2 . 3]" 2
128 1 32 GLN QG 1 33 ALA H . . 4.600 4.221 2.239 4.689 0.089 6 0 "[ . 1 . 2 . 3]" 2
129 1 35 GLN H 1 35 GLN QB . . 2.600 2.324 2.029 2.643 0.043 16 0 "[ . 1 . 2 . 3]" 2
130 1 35 GLN QE 1 35 GLN QG . . 2.520 2.364 2.164 2.569 0.049 4 0 "[ . 1 . 2 . 3]" 2
131 1 36 GLU HA 1 36 GLU QB . . 2.590 2.422 2.257 2.530 . 0 0 "[ . 1 . 2 . 3]" 2
132 1 36 GLU HA 1 36 GLU QG . . 2.390 2.394 2.293 2.448 0.058 11 0 "[ . 1 . 2 . 3]" 2
133 1 36 GLU QG 1 38 LYS H . . 2.390 2.298 1.614 2.629 0.239 2 0 "[ . 1 . 2 . 3]" 2
134 1 37 VAL H 1 37 VAL QG . . 3.240 2.288 1.947 2.758 . 0 0 "[ . 1 . 2 . 3]" 2
135 1 37 VAL QG 1 38 LYS H . . 5.410 3.044 2.222 3.581 . 0 0 "[ . 1 . 2 . 3]" 2
136 1 37 VAL QG 1 38 LYS QB . . 4.540 4.110 2.926 4.645 0.105 6 0 "[ . 1 . 2 . 3]" 2
137 1 37 VAL QG 1 39 ASN QB . . 4.880 4.540 3.736 4.953 0.073 10 0 "[ . 1 . 2 . 3]" 2
138 1 37 VAL QG 1 73 ALA H . . 5.940 5.706 4.971 6.042 0.102 25 0 "[ . 1 . 2 . 3]" 2
139 1 38 LYS H 1 38 LYS QB . . 2.730 2.332 1.937 2.780 0.050 3 0 "[ . 1 . 2 . 3]" 2
140 1 38 LYS H 1 38 LYS QG . . 3.510 2.871 1.912 3.741 0.231 30 0 "[ . 1 . 2 . 3]" 2
141 1 39 ASN HA 1 39 ASN QD . . 3.830 3.707 2.527 4.008 0.178 3 0 "[ . 1 . 2 . 3]" 2
142 1 39 ASN QB 1 39 ASN QD . . 2.300 2.121 1.926 2.322 0.022 5 0 "[ . 1 . 2 . 3]" 2
143 1 39 ASN QB 1 71 MET QG . . 4.080 3.615 2.530 4.267 0.187 14 0 "[ . 1 . 2 . 3]" 2
144 1 39 ASN QD 1 46 LEU HA . . 4.870 4.069 3.339 4.982 0.112 9 0 "[ . 1 . 2 . 3]" 2
145 1 39 ASN QD 1 71 MET QG . . 4.740 2.534 1.872 3.921 . 0 0 "[ . 1 . 2 . 3]" 2
146 1 41 MET H 1 41 MET QB . . 3.670 2.838 2.278 3.509 . 0 0 "[ . 1 . 2 . 3]" 2
147 1 41 MET QB 1 42 THR H . . 4.260 3.597 2.576 4.086 . 0 0 "[ . 1 . 2 . 3]" 2
148 1 43 GLU H 1 43 GLU QG . . 4.880 2.426 1.714 3.105 . 0 0 "[ . 1 . 2 . 3]" 2
149 1 43 GLU QB 1 44 THR H . . 3.610 3.696 3.613 3.803 0.193 26 0 "[ . 1 . 2 . 3]" 2
150 1 43 GLU QG 1 44 THR H . . 2.740 2.761 2.417 2.896 0.156 7 0 "[ . 1 . 2 . 3]" 2
151 1 44 THR H 1 45 LEU QD . . 4.630 4.542 4.052 4.760 0.130 3 0 "[ . 1 . 2 . 3]" 2
152 1 44 THR MG 1 45 LEU QD . . 5.010 4.606 3.980 5.053 0.043 5 0 "[ . 1 . 2 . 3]" 2
153 1 44 THR MG 1 46 LEU QD . . 6.920 4.088 2.211 5.276 . 0 0 "[ . 1 . 2 . 3]" 2
154 1 45 LEU H 1 45 LEU QD . . 3.150 2.170 1.617 3.221 0.071 18 0 "[ . 1 . 2 . 3]" 2
155 1 45 LEU HA 1 45 LEU QD . . 3.410 3.276 2.523 3.468 0.058 14 0 "[ . 1 . 2 . 3]" 2
156 1 45 LEU QB 1 46 LEU QD . . 4.500 2.657 1.821 4.003 . 0 0 "[ . 1 . 2 . 3]" 2
157 1 46 LEU H 1 46 LEU QD . . 4.730 2.318 2.022 2.834 . 0 0 "[ . 1 . 2 . 3]" 2
158 1 46 LEU HA 1 46 LEU QD . . 3.940 3.247 2.455 3.444 . 0 0 "[ . 1 . 2 . 3]" 2
159 1 46 LEU QD 1 47 VAL H . . 3.790 3.714 2.827 3.908 0.118 30 0 "[ . 1 . 2 . 3]" 2
160 1 46 LEU QD 1 48 GLN H . . 5.940 4.998 3.652 5.693 . 0 0 "[ . 1 . 2 . 3]" 2
161 1 49 ASN HB2 1 49 ASN QD . . 3.150 3.088 2.601 3.288 0.138 19 0 "[ . 1 . 2 . 3]" 2
162 1 49 ASN HB3 1 49 ASN QD . . 2.380 2.256 2.134 2.405 0.025 16 0 "[ . 1 . 2 . 3]" 2
163 1 50 ALA HA 1 51 ASN QD . . 6.470 5.659 4.012 6.478 0.008 6 0 "[ . 1 . 2 . 3]" 2
164 1 51 ASN H 1 51 ASN QB . . 3.550 2.761 2.152 3.277 . 0 0 "[ . 1 . 2 . 3]" 2
165 1 51 ASN H 1 54 CYS QB . . 4.880 3.486 1.878 4.913 0.033 18 0 "[ . 1 . 2 . 3]" 2
166 1 51 ASN H 1 55 LYS QD . . 3.300 3.384 3.303 3.444 0.144 5 0 "[ . 1 . 2 . 3]" 2
167 1 51 ASN QB 1 51 ASN QD . . 2.340 2.189 2.099 2.288 . 0 0 "[ . 1 . 2 . 3]" 2
168 1 51 ASN QB 1 53 ASP H . . 3.800 3.462 2.404 3.913 0.113 17 0 "[ . 1 . 2 . 3]" 2
169 1 51 ASN QD 1 52 PRO QD . . 5.700 3.250 2.323 4.797 . 0 0 "[ . 1 . 2 . 3]" 2
170 1 51 ASN QD 1 54 CYS H . . 4.600 3.660 2.354 4.696 0.096 7 0 "[ . 1 . 2 . 3]" 2
171 1 54 CYS H 1 54 CYS QB . . 3.100 2.330 2.009 3.013 . 0 0 "[ . 1 . 2 . 3]" 2
172 1 54 CYS QB 1 55 LYS H . . 2.810 2.812 2.503 3.012 0.202 15 0 "[ . 1 . 2 . 3]" 2
173 1 54 CYS QB 1 74 CYS H . . 3.520 3.575 3.304 3.632 0.112 24 0 "[ . 1 . 2 . 3]" 2
174 1 54 CYS QB 1 74 CYS QB . . 2.950 1.978 1.786 2.570 . 0 0 "[ . 1 . 2 . 3]" 2
175 1 55 LYS H 1 55 LYS QB . . 2.770 2.235 2.075 2.658 . 0 0 "[ . 1 . 2 . 3]" 2
176 1 55 LYS H 1 55 LYS QG . . 3.890 3.078 1.607 3.906 0.016 27 0 "[ . 1 . 2 . 3]" 2
177 1 55 LYS H 1 55 LYS QD . . 3.320 2.954 2.226 3.566 0.246 26 0 "[ . 1 . 2 . 3]" 2
178 1 55 LYS H 1 58 LEU QD . . 5.940 3.998 3.637 4.396 . 0 0 "[ . 1 . 2 . 3]" 2
179 1 55 LYS H 1 74 CYS QB . . 4.880 4.648 3.533 4.936 0.056 23 0 "[ . 1 . 2 . 3]" 2
180 1 55 LYS HA 1 55 LYS QB . . 2.580 2.484 2.306 2.578 . 0 0 "[ . 1 . 2 . 3]" 2
181 1 55 LYS HA 1 55 LYS QG . . 2.390 2.276 2.117 2.449 0.059 5 0 "[ . 1 . 2 . 3]" 2
182 1 55 LYS HA 1 58 LEU QB . . 4.040 3.762 3.002 4.063 0.023 24 0 "[ . 1 . 2 . 3]" 2
183 1 55 LYS QB 1 56 THR H . . 3.020 2.452 2.062 2.643 . 0 0 "[ . 1 . 2 . 3]" 2
184 1 55 LYS QB 1 57 ILE H . . 4.120 4.303 4.251 4.356 0.236 8 0 "[ . 1 . 2 . 3]" 2
185 1 56 THR HA 1 59 LYS QB . . 4.880 2.926 2.270 3.946 . 0 0 "[ . 1 . 2 . 3]" 2
186 1 57 ILE H 1 57 ILE QG . . 2.970 2.703 2.584 2.860 . 0 0 "[ . 1 . 2 . 3]" 2
187 1 57 ILE H 1 58 LEU QD . . 5.940 3.608 3.377 4.019 . 0 0 "[ . 1 . 2 . 3]" 2
188 1 57 ILE H 1 59 LYS QB . . 4.710 4.070 3.586 4.719 0.009 30 0 "[ . 1 . 2 . 3]" 2
189 1 57 ILE HA 1 57 ILE QG . . 2.390 2.363 2.246 2.443 0.053 6 0 "[ . 1 . 2 . 3]" 2
190 1 57 ILE HB 1 57 ILE QG . . 2.520 2.480 2.434 2.518 . 0 0 "[ . 1 . 2 . 3]" 2
191 1 57 ILE MG 1 70 MET QB . . 5.830 3.754 2.961 4.533 . 0 0 "[ . 1 . 2 . 3]" 2
192 1 57 ILE MG 1 74 CYS QB . . 5.830 5.310 3.066 5.893 0.063 4 0 "[ . 1 . 2 . 3]" 2
193 1 57 ILE QG 1 58 LEU H . . 4.880 4.237 4.140 4.400 . 0 0 "[ . 1 . 2 . 3]" 2
194 1 58 LEU H 1 58 LEU QB . . 2.960 2.573 2.352 2.683 . 0 0 "[ . 1 . 2 . 3]" 2
195 1 58 LEU H 1 58 LEU QD . . 3.240 1.790 1.669 2.016 . 0 0 "[ . 1 . 2 . 3]" 2
196 1 58 LEU HA 1 58 LEU QB . . 2.410 2.349 2.313 2.413 0.003 5 0 "[ . 1 . 2 . 3]" 2
197 1 58 LEU HA 1 58 LEU QD . . 3.270 3.038 2.957 3.124 . 0 0 "[ . 1 . 2 . 3]" 2
198 1 58 LEU QD 1 59 LYS H . . 3.610 3.787 3.723 3.836 0.226 16 0 "[ . 1 . 2 . 3]" 2
199 1 58 LEU QD 1 59 LYS QG . . 5.740 5.147 4.794 5.625 . 0 0 "[ . 1 . 2 . 3]" 2
200 1 58 LEU QD 1 60 ALA H . . 5.940 5.168 5.038 5.327 . 0 0 "[ . 1 . 2 . 3]" 2
201 1 58 LEU QD 1 67 LEU HA . . 5.940 2.253 1.940 2.714 . 0 0 "[ . 1 . 2 . 3]" 2
202 1 58 LEU QD 1 67 LEU HB2 . . 3.740 3.396 3.003 3.791 0.051 6 0 "[ . 1 . 2 . 3]" 2
203 1 58 LEU QD 1 68 GLU H . . 5.940 5.074 4.688 5.477 . 0 0 "[ . 1 . 2 . 3]" 2
204 1 58 LEU QD 1 69 GLU H . . 5.940 5.249 4.758 5.654 . 0 0 "[ . 1 . 2 . 3]" 2
205 1 58 LEU QD 1 69 GLU QG . . 4.540 4.662 4.388 4.715 0.175 6 0 "[ . 1 . 2 . 3]" 2
206 1 58 LEU QD 1 70 MET H . . 4.710 3.706 3.182 3.976 . 0 0 "[ . 1 . 2 . 3]" 2
207 1 58 LEU QD 1 70 MET HA . . 3.190 3.283 3.240 3.358 0.168 8 0 "[ . 1 . 2 . 3]" 2
208 1 58 LEU QD 1 70 MET QB . . 3.330 1.700 1.669 1.827 . 0 0 "[ . 1 . 2 . 3]" 2
209 1 58 LEU QD 1 70 MET QG . . 3.660 2.858 2.287 3.179 . 0 0 "[ . 1 . 2 . 3]" 2
210 1 58 LEU QD 1 71 MET QB . . 5.740 3.709 3.087 4.171 . 0 0 "[ . 1 . 2 . 3]" 2
211 1 58 LEU QD 1 73 ALA H . . 4.770 4.831 4.775 4.934 0.164 22 0 "[ . 1 . 2 . 3]" 2
212 1 58 LEU QD 1 74 CYS H . . 4.950 4.356 3.779 4.698 . 0 0 "[ . 1 . 2 . 3]" 2
213 1 58 LEU QD 1 74 CYS QB . . 3.850 3.463 2.214 3.919 0.069 3 0 "[ . 1 . 2 . 3]" 2
214 1 59 LYS H 1 59 LYS QB . . 2.760 2.219 1.971 2.767 0.007 30 0 "[ . 1 . 2 . 3]" 2
215 1 59 LYS HA 1 59 LYS QB . . 2.460 2.516 2.389 2.572 0.112 11 0 "[ . 1 . 2 . 3]" 2
216 1 59 LYS HA 1 59 LYS QG . . 2.390 2.263 2.053 2.423 0.033 10 0 "[ . 1 . 2 . 3]" 2
217 1 59 LYS QB 1 60 ALA H . . 2.840 2.804 2.469 2.936 0.096 18 0 "[ . 1 . 2 . 3]" 2
218 1 62 GLY QA 1 63 PRO QG . . 4.280 4.205 4.055 4.331 0.051 28 0 "[ . 1 . 2 . 3]" 2
219 1 62 GLY QA 1 64 ALA H . . 3.190 3.231 3.077 3.279 0.089 30 0 "[ . 1 . 2 . 3]" 2
220 1 62 GLY QA 1 65 ALA H . . 4.880 4.699 3.933 4.917 0.037 10 0 "[ . 1 . 2 . 3]" 2
221 1 63 PRO QD 1 65 ALA H . . 3.740 3.604 3.135 3.785 0.045 25 0 "[ . 1 . 2 . 3]" 2
222 1 67 LEU HA 1 70 MET QG . . 3.140 2.575 2.291 2.984 . 0 0 "[ . 1 . 2 . 3]" 2
223 1 67 LEU MD2 1 69 GLU QG . . 5.220 5.218 4.982 5.310 0.090 6 0 "[ . 1 . 2 . 3]" 2
224 1 67 LEU MD2 1 70 MET QG . . 3.970 4.103 4.013 4.159 0.189 30 0 "[ . 1 . 2 . 3]" 2
225 1 68 GLU H 1 68 GLU QG . . 2.500 1.863 1.722 2.120 . 0 0 "[ . 1 . 2 . 3]" 2
226 1 68 GLU HA 1 68 GLU QG . . 3.350 2.480 2.236 3.241 . 0 0 "[ . 1 . 2 . 3]" 2
227 1 68 GLU HA 1 71 MET QB . . 3.070 3.077 2.867 3.178 0.108 22 0 "[ . 1 . 2 . 3]" 2
228 1 68 GLU QG 1 69 GLU H . . 3.830 4.006 3.926 4.078 0.248 30 0 "[ . 1 . 2 . 3]" 2
229 1 69 GLU H 1 69 GLU QG . . 2.580 2.383 1.988 2.615 0.035 28 0 "[ . 1 . 2 . 3]" 2
230 1 69 GLU HA 1 69 GLU QG . . 3.600 3.408 3.322 3.471 . 0 0 "[ . 1 . 2 . 3]" 2
231 1 69 GLU QG 1 70 MET H . . 2.390 2.142 1.961 2.326 . 0 0 "[ . 1 . 2 . 3]" 2
232 1 70 MET H 1 70 MET QB . . 3.140 2.397 2.255 3.166 0.026 8 0 "[ . 1 . 2 . 3]" 2
233 1 70 MET H 1 70 MET QG . . 2.420 2.184 1.892 2.332 . 0 0 "[ . 1 . 2 . 3]" 2
234 1 70 MET HA 1 70 MET QG . . 2.560 2.625 2.471 2.791 0.231 8 0 "[ . 1 . 2 . 3]" 2
235 1 70 MET QB 1 71 MET H . . 3.940 2.759 2.517 3.642 . 0 0 "[ . 1 . 2 . 3]" 2
236 1 70 MET QG 1 71 MET H . . 4.880 3.983 3.545 4.159 . 0 0 "[ . 1 . 2 . 3]" 2
237 1 71 MET H 1 71 MET QB . . 3.170 2.124 2.031 2.233 . 0 0 "[ . 1 . 2 . 3]" 2
238 1 71 MET HA 1 71 MET QG . . 3.110 2.680 2.326 3.155 0.045 30 0 "[ . 1 . 2 . 3]" 2
239 1 71 MET QB 1 72 THR H . . 3.240 2.450 2.008 3.240 . 0 0 "[ . 1 . 2 . 3]" 2
240 1 71 MET QG 1 72 THR H . . 3.630 3.468 2.928 3.740 0.110 16 0 "[ . 1 . 2 . 3]" 2
241 1 72 THR HA 1 75 GLN QB . . 3.670 3.632 2.885 3.771 0.101 14 0 "[ . 1 . 2 . 3]" 2
242 1 74 CYS H 1 74 CYS QB . . 3.290 2.321 2.087 2.557 . 0 0 "[ . 1 . 2 . 3]" 2
243 1 75 GLN H 1 75 GLN QB . . 2.990 2.371 2.136 2.687 . 0 0 "[ . 1 . 2 . 3]" 2
244 1 75 GLN H 1 75 GLN QG . . 2.390 2.392 2.122 2.496 0.106 29 0 "[ . 1 . 2 . 3]" 2
245 1 75 GLN QB 1 77 VAL H . . 4.880 4.886 4.430 5.065 0.185 12 0 "[ . 1 . 2 . 3]" 2
246 1 75 GLN QG 1 77 VAL H . . 4.880 4.451 3.297 5.031 0.151 25 0 "[ . 1 . 2 . 3]" 2
247 1 82 HIS HD2 1 83 LYS QB . . 4.880 4.276 2.681 4.936 0.056 4 0 "[ . 1 . 2 . 3]" 2
248 1 83 LYS H 1 83 LYS QB . . 2.600 2.464 2.052 2.746 0.146 3 0 "[ . 1 . 2 . 3]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 44
_Distance_constraint_stats_list.Viol_count 240
_Distance_constraint_stats_list.Viol_total 342.991
_Distance_constraint_stats_list.Viol_max 0.197
_Distance_constraint_stats_list.Viol_rms 0.0255
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0476
_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 17 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 ARG 4.028 0.197 8 0 "[ . 1 . 2 . 3]"
1 20 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 ASP 4.190 0.197 8 0 "[ . 1 . 2 . 3]"
1 24 PHE 0.072 0.030 22 0 "[ . 1 . 2 . 3]"
1 25 TYR 0.652 0.118 26 0 "[ . 1 . 2 . 3]"
1 26 LYS 0.162 0.028 10 0 "[ . 1 . 2 . 3]"
1 27 THR 0.022 0.022 15 0 "[ . 1 . 2 . 3]"
1 28 LEU 0.271 0.134 4 0 "[ . 1 . 2 . 3]"
1 29 ARG 0.652 0.118 26 0 "[ . 1 . 2 . 3]"
1 31 GLU 0.220 0.134 4 0 "[ . 1 . 2 . 3]"
1 47 VAL 0.858 0.179 6 0 "[ . 1 . 2 . 3]"
1 50 ALA 0.858 0.179 6 0 "[ . 1 . 2 . 3]"
1 52 PRO 0.774 0.128 26 0 "[ . 1 . 2 . 3]"
1 53 ASP 0.302 0.063 6 0 "[ . 1 . 2 . 3]"
1 54 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 55 LYS 1.161 0.083 22 0 "[ . 1 . 2 . 3]"
1 56 THR 0.774 0.128 26 0 "[ . 1 . 2 . 3]"
1 57 ILE 0.745 0.063 6 0 "[ . 1 . 2 . 3]"
1 58 LEU 1.060 0.142 9 0 "[ . 1 . 2 . 3]"
1 59 LYS 1.161 0.083 22 0 "[ . 1 . 2 . 3]"
1 60 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 61 LEU 1.504 0.142 9 0 "[ . 1 . 2 . 3]"
1 65 ALA 0.181 0.127 9 0 "[ . 1 . 2 . 3]"
1 66 THR 1.518 0.098 16 0 "[ . 1 . 2 . 3]"
1 67 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 68 GLU 0.181 0.127 9 0 "[ . 1 . 2 . 3]"
1 69 GLU 0.672 0.058 5 0 "[ . 1 . 2 . 3]"
1 70 MET 0.845 0.098 16 0 "[ . 1 . 2 . 3]"
1 71 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 73 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 17 PHE O 1 21 VAL H . . 2.400 1.835 1.730 2.021 . 0 0 "[ . 1 . 2 . 3]" 3
2 1 17 PHE O 1 21 VAL N . . 3.300 2.790 2.695 2.968 . 0 0 "[ . 1 . 2 . 3]" 3
3 1 18 ARG O 1 22 ASP H . . 2.400 2.400 2.002 2.489 0.089 14 0 "[ . 1 . 2 . 3]" 3
4 1 18 ARG O 1 22 ASP N . . 3.300 3.400 3.004 3.497 0.197 8 0 "[ . 1 . 2 . 3]" 3
5 1 20 TYR O 1 24 PHE H . . 2.400 1.941 1.824 2.155 . 0 0 "[ . 1 . 2 . 3]" 3
6 1 20 TYR O 1 24 PHE N . . 3.300 2.841 2.691 3.091 . 0 0 "[ . 1 . 2 . 3]" 3
7 1 21 VAL O 1 25 TYR H . . 2.400 1.923 1.788 2.312 . 0 0 "[ . 1 . 2 . 3]" 3
8 1 21 VAL O 1 25 TYR N . . 3.300 2.925 2.770 3.258 . 0 0 "[ . 1 . 2 . 3]" 3
9 1 22 ASP O 1 26 LYS H . . 2.400 2.117 1.794 2.425 0.025 25 0 "[ . 1 . 2 . 3]" 3
10 1 22 ASP O 1 26 LYS N . . 3.300 3.063 2.782 3.328 0.028 10 0 "[ . 1 . 2 . 3]" 3
11 1 24 PHE O 1 27 THR H . . 2.400 2.115 1.839 2.371 . 0 0 "[ . 1 . 2 . 3]" 3
12 1 24 PHE O 1 27 THR N . . 3.300 3.058 2.799 3.322 0.022 15 0 "[ . 1 . 2 . 3]" 3
13 1 24 PHE O 1 28 LEU H . . 2.400 2.035 1.832 2.403 0.003 22 0 "[ . 1 . 2 . 3]" 3
14 1 24 PHE O 1 28 LEU N . . 3.300 3.008 2.809 3.330 0.030 22 0 "[ . 1 . 2 . 3]" 3
15 1 25 TYR O 1 29 ARG H . . 2.400 2.203 1.880 2.424 0.024 15 0 "[ . 1 . 2 . 3]" 3
16 1 25 TYR O 1 29 ARG N . . 3.300 3.183 2.868 3.418 0.118 26 0 "[ . 1 . 2 . 3]" 3
17 1 28 LEU O 1 31 GLU H . . 2.400 2.135 1.798 2.534 0.134 4 0 "[ . 1 . 2 . 3]" 3
18 1 28 LEU O 1 31 GLU N . . 3.300 3.031 2.790 3.239 . 0 0 "[ . 1 . 2 . 3]" 3
19 1 47 VAL O 1 50 ALA H . . 2.400 2.335 1.965 2.579 0.179 6 0 "[ . 1 . 2 . 3]" 3
20 1 47 VAL O 1 50 ALA N . . 3.300 3.156 2.932 3.355 0.055 26 0 "[ . 1 . 2 . 3]" 3
21 1 52 PRO O 1 56 THR H . . 2.400 2.216 1.858 2.464 0.064 26 0 "[ . 1 . 2 . 3]" 3
22 1 52 PRO O 1 56 THR N . . 3.300 3.176 2.846 3.428 0.128 26 0 "[ . 1 . 2 . 3]" 3
23 1 53 ASP O 1 57 ILE H . . 2.400 2.277 1.879 2.463 0.063 6 0 "[ . 1 . 2 . 3]" 3
24 1 53 ASP O 1 57 ILE N . . 3.300 3.051 2.718 3.289 . 0 0 "[ . 1 . 2 . 3]" 3
25 1 54 CYS O 1 58 LEU H . . 2.400 1.977 1.857 2.085 . 0 0 "[ . 1 . 2 . 3]" 3
26 1 54 CYS O 1 58 LEU N . . 3.300 2.895 2.777 3.052 . 0 0 "[ . 1 . 2 . 3]" 3
27 1 55 LYS O 1 59 LYS H . . 2.400 2.370 2.058 2.483 0.083 22 0 "[ . 1 . 2 . 3]" 3
28 1 55 LYS O 1 59 LYS N . . 3.300 3.258 2.975 3.371 0.071 21 0 "[ . 1 . 2 . 3]" 3
29 1 57 ILE O 1 60 ALA H . . 2.400 1.939 1.823 2.084 . 0 0 "[ . 1 . 2 . 3]" 3
30 1 57 ILE O 1 60 ALA N . . 3.300 2.911 2.767 3.074 . 0 0 "[ . 1 . 2 . 3]" 3
31 1 57 ILE O 1 61 LEU H . . 2.400 2.269 1.966 2.459 0.059 12 0 "[ . 1 . 2 . 3]" 3
32 1 57 ILE O 1 61 LEU N . . 3.300 3.030 2.872 3.247 . 0 0 "[ . 1 . 2 . 3]" 3
33 1 58 LEU O 1 61 LEU H . . 2.400 2.322 2.072 2.542 0.142 9 0 "[ . 1 . 2 . 3]" 3
34 1 58 LEU O 1 61 LEU N . . 3.300 2.951 2.859 3.101 . 0 0 "[ . 1 . 2 . 3]" 3
35 1 65 ALA O 1 68 GLU H . . 2.400 2.197 2.037 2.527 0.127 9 0 "[ . 1 . 2 . 3]" 3
36 1 65 ALA O 1 68 GLU N . . 3.300 3.054 2.939 3.297 . 0 0 "[ . 1 . 2 . 3]" 3
37 1 66 THR O 1 69 GLU H . . 2.400 2.374 2.003 2.458 0.058 5 0 "[ . 1 . 2 . 3]" 3
38 1 66 THR O 1 69 GLU N . . 3.300 3.214 2.940 3.326 0.026 27 0 "[ . 1 . 2 . 3]" 3
39 1 66 THR O 1 70 MET H . . 2.400 2.289 2.098 2.416 0.016 19 0 "[ . 1 . 2 . 3]" 3
40 1 66 THR O 1 70 MET N . . 3.300 3.273 3.068 3.398 0.098 16 0 "[ . 1 . 2 . 3]" 3
41 1 67 LEU O 1 71 MET H . . 2.400 1.860 1.795 2.025 . 0 0 "[ . 1 . 2 . 3]" 3
42 1 67 LEU O 1 71 MET N . . 3.300 2.803 2.720 2.920 . 0 0 "[ . 1 . 2 . 3]" 3
43 1 69 GLU O 1 73 ALA H . . 2.400 1.891 1.800 2.021 . 0 0 "[ . 1 . 2 . 3]" 3
44 1 69 GLU O 1 73 ALA N . . 3.300 2.841 2.716 2.986 . 0 0 "[ . 1 . 2 . 3]" 3
stop_
save_
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