NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441600 |
2kb7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kb7
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 383
_Distance_constraint_stats_list.Viol_count 1452
_Distance_constraint_stats_list.Viol_total 2957.670
_Distance_constraint_stats_list.Viol_max 0.491
_Distance_constraint_stats_list.Viol_rms 0.0569
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0193
_Distance_constraint_stats_list.Viol_average_violations_only 0.1018
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 GLU 0.777 0.291 7 0 "[ . 1 . 2]"
1 4 LYS 2.878 0.392 1 0 "[ . 1 . 2]"
1 5 VAL 4.229 0.135 16 0 "[ . 1 . 2]"
1 6 GLN 6.593 0.291 7 0 "[ . 1 . 2]"
1 7 TYR 3.164 0.162 13 0 "[ . 1 . 2]"
1 8 LEU 0.064 0.033 13 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 2.930 0.136 8 0 "[ . 1 . 2]"
1 11 SER 4.563 0.171 13 0 "[ . 1 . 2]"
1 12 ALA 8.062 0.307 19 0 "[ . 1 . 2]"
1 13 ILE 13.065 0.307 19 0 "[ . 1 . 2]"
1 14 ARG 3.550 0.139 17 0 "[ . 1 . 2]"
1 15 ARG 15.305 0.408 6 0 "[ . 1 . 2]"
1 16 ALA 8.587 0.489 13 0 "[ . 1 . 2]"
1 17 SER 3.593 0.302 6 0 "[ . 1 . 2]"
1 18 THR 10.622 0.489 13 0 "[ . 1 . 2]"
1 19 ILE 15.708 0.408 6 0 "[ . 1 . 2]"
1 20 GLU 5.735 0.448 6 0 "[ . 1 . 2]"
1 21 MET 9.429 0.334 16 0 "[ . 1 . 2]"
1 22 PRO 0.917 0.325 12 0 "[ . 1 . 2]"
1 23 GLN 8.185 0.325 10 0 "[ . 1 . 2]"
1 24 GLN 7.242 0.427 20 0 "[ . 1 . 2]"
1 25 ALA 6.051 0.325 12 0 "[ . 1 . 2]"
1 26 ARG 7.651 0.491 9 0 "[ . 1 . 2]"
1 27 GLN 0.990 0.169 3 0 "[ . 1 . 2]"
1 28 ASN 6.231 0.360 6 0 "[ . 1 . 2]"
1 29 LEU 5.991 0.207 18 0 "[ . 1 . 2]"
1 30 GLN 5.735 0.207 18 0 "[ . 1 . 2]"
1 31 ASN 4.627 0.141 4 0 "[ . 1 . 2]"
1 32 LEU 11.279 0.357 20 0 "[ . 1 . 2]"
1 33 PHE 3.170 0.140 3 0 "[ . 1 . 2]"
1 34 ILE 0.198 0.028 3 0 "[ . 1 . 2]"
1 35 ASN 6.254 0.216 19 0 "[ . 1 . 2]"
1 36 PHE 14.499 0.357 20 0 "[ . 1 . 2]"
1 37 ALA 3.393 0.153 13 0 "[ . 1 . 2]"
1 38 LEU 2.158 0.298 12 0 "[ . 1 . 2]"
1 39 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 LEU 1.008 0.076 2 0 "[ . 1 . 2]"
1 41 ILE 6.506 0.323 14 0 "[ . 1 . 2]"
1 42 PHE 0.021 0.010 1 0 "[ . 1 . 2]"
1 43 LEU 2.604 0.163 14 0 "[ . 1 . 2]"
1 44 LEU 1.045 0.212 14 0 "[ . 1 . 2]"
1 45 LEU 5.706 0.163 7 0 "[ . 1 . 2]"
1 46 ILE 5.813 0.309 4 0 "[ . 1 . 2]"
1 47 ALA 0.284 0.076 15 0 "[ . 1 . 2]"
1 48 ILE 1.088 0.128 15 0 "[ . 1 . 2]"
1 49 ILE 7.495 0.329 17 0 "[ . 1 . 2]"
1 50 VAL 2.969 0.137 13 0 "[ . 1 . 2]"
1 51 MET 2.042 0.336 20 0 "[ . 1 . 2]"
1 52 LEU 7.095 0.329 17 0 "[ . 1 . 2]"
1 53 LEU 3.967 0.143 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 23 GLN H 1 23 GLN HA 3.000 . 3.400 2.886 2.804 2.984 . 0 0 "[ . 1 . 2]" 1
2 1 23 GLN H 1 23 GLN QB 2.500 . 2.800 2.555 2.349 2.933 0.133 18 0 "[ . 1 . 2]" 1
3 1 21 MET QB 1 23 GLN H 4.000 . 5.000 5.012 3.239 5.284 0.284 11 0 "[ . 1 . 2]" 1
4 1 23 GLN H 1 23 GLN QG 3.000 . 3.400 2.737 2.199 3.466 0.066 13 0 "[ . 1 . 2]" 1
5 1 3 GLU H 1 3 GLU HA 3.000 . 3.400 2.848 2.800 2.953 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLU H 1 3 GLU QB 2.500 . 2.800 2.387 2.253 2.543 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU H 1 3 GLU QG 4.000 . 5.000 2.767 1.920 4.054 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLU QB 1 4 LYS H 3.000 . 3.400 2.886 2.171 3.456 0.056 15 0 "[ . 1 . 2]" 1
9 1 3 GLU QG 1 4 LYS H 4.000 . 5.000 3.393 2.047 4.228 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLU H 1 4 LYS H 4.000 . 5.000 2.594 2.163 2.874 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS H 1 4 LYS HA 2.500 . 2.800 2.763 2.272 2.837 0.037 8 0 "[ . 1 . 2]" 1
12 1 4 LYS H 1 4 LYS QB 2.500 . 2.800 2.470 2.125 3.192 0.392 1 0 "[ . 1 . 2]" 1
13 1 4 LYS H 1 4 LYS QD 4.000 . 5.000 3.756 3.359 4.306 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS H 1 4 LYS QE 4.000 . 5.000 4.401 3.937 5.226 0.226 12 0 "[ . 1 . 2]" 1
15 1 4 LYS H 1 4 LYS QG 4.000 . 5.000 2.313 1.880 3.850 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLU H 1 5 VAL H 4.000 . 5.000 4.156 3.811 4.725 . 0 0 "[ . 1 . 2]" 1
17 1 4 LYS HA 1 5 VAL H 3.000 . 3.400 3.433 3.281 3.520 0.120 3 0 "[ . 1 . 2]" 1
18 1 4 LYS QB 1 5 VAL H 3.000 . 3.400 2.900 2.500 3.388 . 0 0 "[ . 1 . 2]" 1
19 1 4 LYS QG 1 5 VAL H 4.000 . 5.000 4.059 1.968 4.460 . 0 0 "[ . 1 . 2]" 1
20 1 4 LYS H 1 5 VAL H 2.500 . 2.800 2.668 2.577 2.865 0.065 1 0 "[ . 1 . 2]" 1
21 1 5 VAL H 1 5 VAL HA 2.500 . 2.800 2.825 2.806 2.862 0.062 7 0 "[ . 1 . 2]" 1
22 1 5 VAL H 1 5 VAL HB 2.500 . 2.800 2.444 2.365 2.529 . 0 0 "[ . 1 . 2]" 1
23 1 5 VAL H 1 5 VAL QG 4.000 . 5.000 2.176 1.999 2.394 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLU HA 1 6 GLN H 4.000 . 5.000 3.757 3.285 5.291 0.291 7 0 "[ . 1 . 2]" 1
25 1 5 VAL HA 1 6 GLN H 3.000 . 3.400 3.519 3.462 3.535 0.135 16 0 "[ . 1 . 2]" 1
26 1 5 VAL QG 1 6 GLN H 4.000 . 5.000 2.868 1.792 3.141 0.008 12 0 "[ . 1 . 2]" 1
27 1 5 VAL H 1 6 GLN H 2.500 . 2.800 2.629 2.311 2.706 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLN H 1 6 GLN HA 2.500 . 2.800 2.819 2.802 2.832 0.032 14 0 "[ . 1 . 2]" 1
29 1 6 GLN H 1 6 GLN QB 2.500 . 2.800 2.366 2.200 2.468 . 0 0 "[ . 1 . 2]" 1
30 1 6 GLN H 1 6 GLN QE 4.000 . 5.000 4.242 3.487 5.198 0.198 10 0 "[ . 1 . 2]" 1
31 1 4 LYS HA 1 7 TYR H 4.000 . 5.000 3.410 3.047 3.653 . 0 0 "[ . 1 . 2]" 1
32 1 5 VAL H 1 7 TYR QB 4.000 . 5.000 4.923 4.746 5.020 0.020 4 0 "[ . 1 . 2]" 1
33 1 5 VAL HA 1 7 TYR H 4.000 . 5.000 4.575 4.376 4.708 . 0 0 "[ . 1 . 2]" 1
34 1 5 VAL QG 1 7 TYR H 4.000 . 5.000 4.545 3.998 4.743 . 0 0 "[ . 1 . 2]" 1
35 1 5 VAL H 1 7 TYR H 4.000 . 5.000 4.166 3.968 4.276 . 0 0 "[ . 1 . 2]" 1
36 1 6 GLN H 1 7 TYR QB 4.000 . 5.000 4.429 4.341 4.491 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLN HA 1 7 TYR H 3.000 . 3.400 3.537 3.511 3.562 0.162 13 0 "[ . 1 . 2]" 1
38 1 6 GLN QB 1 7 TYR H 4.000 . 5.000 2.475 2.389 2.578 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLN H 1 7 TYR H 3.000 . 3.400 2.695 2.613 2.742 . 0 0 "[ . 1 . 2]" 1
40 1 7 TYR H 1 7 TYR HA 2.500 . 2.800 2.816 2.806 2.822 0.022 2 0 "[ . 1 . 2]" 1
41 1 7 TYR H 1 7 TYR QB 2.500 . 2.800 2.251 2.239 2.262 . 0 0 "[ . 1 . 2]" 1
42 1 7 TYR H 1 7 TYR QD 4.000 . 5.000 4.181 4.170 4.191 . 0 0 "[ . 1 . 2]" 1
43 1 5 VAL HA 1 8 LEU H 4.000 . 5.000 3.761 3.598 3.917 . 0 0 "[ . 1 . 2]" 1
44 1 5 VAL H 1 8 LEU H 4.000 . 5.000 4.802 4.573 4.954 . 0 0 "[ . 1 . 2]" 1
45 1 6 GLN H 1 8 LEU H 4.000 . 5.000 4.322 4.189 4.455 . 0 0 "[ . 1 . 2]" 1
46 1 7 TYR H 1 8 LEU HG 4.000 . 5.000 4.710 4.545 4.907 . 0 0 "[ . 1 . 2]" 1
47 1 7 TYR HA 1 8 LEU H 4.000 . 5.000 3.560 3.539 3.580 . 0 0 "[ . 1 . 2]" 1
48 1 7 TYR QB 1 8 LEU H 2.500 . 2.800 2.341 2.274 2.400 . 0 0 "[ . 1 . 2]" 1
49 1 7 TYR QD 1 8 LEU H 4.000 . 5.000 3.028 2.897 3.181 . 0 0 "[ . 1 . 2]" 1
50 1 7 TYR H 1 8 LEU H 2.500 . 2.800 2.771 2.701 2.833 0.033 13 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 8 LEU HA 3.000 . 3.400 2.769 2.740 2.798 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU H 1 8 LEU QB 2.500 . 2.800 2.393 2.312 2.445 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 8 LEU QD 4.000 . 5.000 3.103 3.055 3.163 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU H 1 8 LEU HG 3.000 . 3.400 2.274 2.142 2.461 . 0 0 "[ . 1 . 2]" 1
55 1 5 VAL HA 1 9 THR H 4.000 . 5.000 4.292 4.026 4.458 . 0 0 "[ . 1 . 2]" 1
56 1 7 TYR QB 1 9 THR H 4.000 . 5.000 4.591 4.500 4.650 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU QB 1 9 THR H 4.000 . 5.000 2.637 2.563 2.696 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU QD 1 9 THR H 4.000 . 5.000 4.143 4.079 4.192 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU HG 1 9 THR H 4.000 . 5.000 4.485 4.346 4.652 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU H 1 9 THR H 4.000 . 5.000 2.811 2.753 2.905 . 0 0 "[ . 1 . 2]" 1
61 1 9 THR H 1 9 THR HB 2.500 . 2.800 2.595 2.495 2.700 . 0 0 "[ . 1 . 2]" 1
62 1 9 THR H 1 9 THR MG 4.000 . 5.000 3.748 3.730 3.765 . 0 0 "[ . 1 . 2]" 1
63 1 6 GLN HA 1 10 ARG H 4.000 . 5.000 4.464 4.109 4.664 . 0 0 "[ . 1 . 2]" 1
64 1 7 TYR HA 1 10 ARG H 4.000 . 5.000 3.335 3.211 3.430 . 0 0 "[ . 1 . 2]" 1
65 1 9 THR MG 1 10 ARG H 4.000 . 5.000 3.469 3.301 3.633 . 0 0 "[ . 1 . 2]" 1
66 1 9 THR H 1 10 ARG H 4.000 . 5.000 2.706 2.633 2.791 . 0 0 "[ . 1 . 2]" 1
67 1 10 ARG H 1 10 ARG QB 2.500 . 2.800 2.294 2.250 2.443 . 0 0 "[ . 1 . 2]" 1
68 1 10 ARG H 1 10 ARG QG 4.000 . 5.000 3.461 2.191 3.968 . 0 0 "[ . 1 . 2]" 1
69 1 7 TYR HA 1 11 SER H 4.000 . 5.000 4.161 4.024 4.316 . 0 0 "[ . 1 . 2]" 1
70 1 10 ARG HA 1 11 SER H 3.000 . 3.400 3.519 3.500 3.536 0.136 8 0 "[ . 1 . 2]" 1
71 1 10 ARG QB 1 11 SER H 3.000 . 3.400 2.481 2.328 2.550 . 0 0 "[ . 1 . 2]" 1
72 1 10 ARG QG 1 11 SER H 4.000 . 5.000 3.745 3.502 4.153 . 0 0 "[ . 1 . 2]" 1
73 1 10 ARG H 1 11 SER H 3.000 . 3.400 2.662 2.581 2.780 . 0 0 "[ . 1 . 2]" 1
74 1 11 SER H 1 11 SER HA 3.000 . 3.400 2.844 2.796 2.861 . 0 0 "[ . 1 . 2]" 1
75 1 11 SER H 1 11 SER QB 2.500 . 2.800 2.478 2.247 2.615 . 0 0 "[ . 1 . 2]" 1
76 1 9 THR HA 1 12 ALA H 4.000 . 5.000 3.310 3.245 3.476 . 0 0 "[ . 1 . 2]" 1
77 1 10 ARG QB 1 12 ALA H 4.000 . 5.000 4.395 4.285 4.621 . 0 0 "[ . 1 . 2]" 1
78 1 10 ARG H 1 12 ALA H 4.000 . 5.000 3.796 3.700 4.051 . 0 0 "[ . 1 . 2]" 1
79 1 11 SER H 1 12 ALA MB 4.000 . 5.000 4.182 4.102 4.271 . 0 0 "[ . 1 . 2]" 1
80 1 11 SER HA 1 12 ALA H 4.000 . 5.000 3.427 3.388 3.483 . 0 0 "[ . 1 . 2]" 1
81 1 11 SER QB 1 12 ALA H 3.000 . 3.400 3.333 2.530 3.571 0.171 13 0 "[ . 1 . 2]" 1
82 1 11 SER H 1 12 ALA H 2.500 . 2.800 2.485 2.419 2.588 . 0 0 "[ . 1 . 2]" 1
83 1 12 ALA H 1 12 ALA HA 2.500 . 2.800 2.818 2.775 2.878 0.078 13 0 "[ . 1 . 2]" 1
84 1 12 ALA H 1 12 ALA MB 2.500 . 2.800 2.239 2.184 2.283 . 0 0 "[ . 1 . 2]" 1
85 1 11 SER H 1 13 ILE MG 4.000 . 5.000 4.867 4.286 5.143 0.143 14 0 "[ . 1 . 2]" 1
86 1 11 SER HA 1 13 ILE H 4.000 . 5.000 4.037 3.834 4.361 . 0 0 "[ . 1 . 2]" 1
87 1 12 ALA H 1 13 ILE HA 4.000 . 5.000 5.218 5.108 5.307 0.307 19 0 "[ . 1 . 2]" 1
88 1 12 ALA H 1 13 ILE MG 4.000 . 5.000 4.471 3.658 5.158 0.158 14 0 "[ . 1 . 2]" 1
89 1 12 ALA HA 1 13 ILE H 3.000 . 3.400 3.488 3.416 3.527 0.127 18 0 "[ . 1 . 2]" 1
90 1 12 ALA MB 1 13 ILE H 4.000 . 5.000 2.606 2.522 2.697 . 0 0 "[ . 1 . 2]" 1
91 1 12 ALA H 1 13 ILE H 3.000 . 3.400 2.571 2.414 2.693 . 0 0 "[ . 1 . 2]" 1
92 1 13 ILE H 1 13 ILE HA 3.000 . 3.400 2.882 2.834 2.904 . 0 0 "[ . 1 . 2]" 1
93 1 13 ILE H 1 13 ILE HB 2.500 . 2.800 2.409 2.057 2.793 . 0 0 "[ . 1 . 2]" 1
94 1 13 ILE H 1 13 ILE MG 4.000 . 5.000 2.659 2.019 3.369 . 0 0 "[ . 1 . 2]" 1
95 1 11 SER HA 1 14 ARG H 4.000 . 5.000 3.044 2.769 3.479 . 0 0 "[ . 1 . 2]" 1
96 1 12 ALA MB 1 14 ARG H 4.000 . 5.000 4.501 4.344 4.685 . 0 0 "[ . 1 . 2]" 1
97 1 13 ILE HA 1 14 ARG H 4.000 . 5.000 3.503 3.445 3.560 . 0 0 "[ . 1 . 2]" 1
98 1 13 ILE MG 1 14 ARG H 4.000 . 5.000 2.202 2.013 2.905 . 0 0 "[ . 1 . 2]" 1
99 1 14 ARG H 1 14 ARG QB 2.500 . 2.800 2.284 2.250 2.354 . 0 0 "[ . 1 . 2]" 1
100 1 14 ARG H 1 14 ARG QG 4.000 . 5.000 3.811 2.258 3.991 . 0 0 "[ . 1 . 2]" 1
101 1 14 ARG H 1 15 ARG QD 4.000 . 5.000 4.994 3.830 5.137 0.137 17 0 "[ . 1 . 2]" 1
102 1 14 ARG HA 1 15 ARG H 3.000 . 3.400 3.492 3.473 3.539 0.139 17 0 "[ . 1 . 2]" 1
103 1 15 ARG H 1 15 ARG HA 2.500 . 2.800 2.748 2.713 2.774 . 0 0 "[ . 1 . 2]" 1
104 1 15 ARG H 1 15 ARG QB 3.000 . 3.400 2.401 2.171 2.857 . 0 0 "[ . 1 . 2]" 1
105 1 15 ARG H 1 15 ARG QD 4.000 . 5.000 3.432 1.988 3.622 . 0 0 "[ . 1 . 2]" 1
106 1 15 ARG H 1 15 ARG QG 2.500 . 2.800 2.132 1.784 2.819 0.019 18 0 "[ . 1 . 2]" 1
107 1 13 ILE HA 1 16 ALA H 4.000 . 5.000 3.428 3.118 3.829 . 0 0 "[ . 1 . 2]" 1
108 1 13 ILE MG 1 16 ALA H 4.000 . 5.000 4.745 4.415 4.982 . 0 0 "[ . 1 . 2]" 1
109 1 14 ARG QG 1 16 ALA H 4.000 . 5.000 4.951 4.812 5.094 0.094 13 0 "[ . 1 . 2]" 1
110 1 14 ARG H 1 16 ALA H 4.000 . 5.000 3.984 3.872 4.104 . 0 0 "[ . 1 . 2]" 1
111 1 15 ARG HA 1 16 ALA H 4.000 . 5.000 3.507 3.428 3.549 . 0 0 "[ . 1 . 2]" 1
112 1 15 ARG QB 1 16 ALA H 3.000 . 3.400 2.809 2.529 3.476 0.076 18 0 "[ . 1 . 2]" 1
113 1 15 ARG QD 1 16 ALA H 4.000 . 5.000 4.655 3.927 5.010 0.010 6 0 "[ . 1 . 2]" 1
114 1 15 ARG QG 1 16 ALA H 4.000 . 5.000 3.768 2.008 4.203 . 0 0 "[ . 1 . 2]" 1
115 1 15 ARG H 1 16 ALA H 2.500 . 2.800 2.747 2.671 2.831 0.031 18 0 "[ . 1 . 2]" 1
116 1 16 ALA H 1 16 ALA HA 3.000 . 3.400 2.822 2.792 2.969 . 0 0 "[ . 1 . 2]" 1
117 1 16 ALA H 1 16 ALA MB 3.000 . 3.400 2.272 2.220 2.509 . 0 0 "[ . 1 . 2]" 1
118 1 13 ILE HA 1 17 SER H 4.000 . 5.000 5.025 4.398 5.128 0.128 4 0 "[ . 1 . 2]" 1
119 1 14 ARG HA 1 17 SER H 3.000 . 3.400 3.312 2.553 3.457 0.057 10 0 "[ . 1 . 2]" 1
120 1 14 ARG QG 1 17 SER H 4.000 . 5.000 4.156 3.998 4.585 . 0 0 "[ . 1 . 2]" 1
121 1 15 ARG QB 1 17 SER H 4.000 . 5.000 4.390 4.202 5.069 0.069 17 0 "[ . 1 . 2]" 1
122 1 15 ARG QG 1 17 SER H 4.000 . 5.000 4.948 4.027 5.302 0.302 6 0 "[ . 1 . 2]" 1
123 1 15 ARG H 1 17 SER H 4.000 . 5.000 3.901 3.811 4.136 . 0 0 "[ . 1 . 2]" 1
124 1 16 ALA MB 1 17 SER H 4.000 . 5.000 2.773 2.506 3.282 . 0 0 "[ . 1 . 2]" 1
125 1 16 ALA H 1 17 SER H 3.000 . 3.400 2.409 1.964 2.530 . 0 0 "[ . 1 . 2]" 1
126 1 17 SER H 1 17 SER HA 3.000 . 3.400 2.903 2.818 2.933 . 0 0 "[ . 1 . 2]" 1
127 1 17 SER H 1 17 SER QB 3.000 . 3.400 2.555 2.252 2.810 . 0 0 "[ . 1 . 2]" 1
128 1 14 ARG HA 1 18 THR H 4.000 . 5.000 4.323 3.219 5.057 0.057 20 0 "[ . 1 . 2]" 1
129 1 16 ALA H 1 18 THR H 4.000 . 5.000 4.592 4.483 4.890 . 0 0 "[ . 1 . 2]" 1
130 1 17 SER HA 1 18 THR H 4.000 . 5.000 3.610 3.557 3.641 . 0 0 "[ . 1 . 2]" 1
131 1 17 SER QB 1 18 THR H 4.000 . 5.000 2.199 1.807 3.123 . 0 0 "[ . 1 . 2]" 1
132 1 17 SER H 1 18 THR H 3.000 . 3.400 2.799 2.690 3.032 . 0 0 "[ . 1 . 2]" 1
133 1 18 THR H 1 18 THR HA 2.500 . 2.800 2.939 2.788 2.964 0.164 12 0 "[ . 1 . 2]" 1
134 1 18 THR H 1 18 THR MG 4.000 . 5.000 1.949 1.751 2.214 0.049 13 0 "[ . 1 . 2]" 1
135 1 16 ALA H 1 19 ILE MG 4.000 . 5.000 5.127 4.785 5.279 0.279 13 0 "[ . 1 . 2]" 1
136 1 17 SER H 1 19 ILE MG 4.000 . 5.000 4.825 4.389 5.068 0.068 6 0 "[ . 1 . 2]" 1
137 1 17 SER HA 1 19 ILE H 4.000 . 5.000 4.663 4.372 4.896 . 0 0 "[ . 1 . 2]" 1
138 1 17 SER QB 1 19 ILE H 4.000 . 5.000 4.449 3.988 5.004 0.004 4 0 "[ . 1 . 2]" 1
139 1 17 SER H 1 19 ILE H 4.000 . 5.000 3.739 3.309 3.984 . 0 0 "[ . 1 . 2]" 1
140 1 18 THR H 1 19 ILE MG 4.000 . 5.000 4.467 3.990 5.195 0.195 6 0 "[ . 1 . 2]" 1
141 1 18 THR HA 1 19 ILE H 3.000 . 3.400 2.957 2.736 3.446 0.046 13 0 "[ . 1 . 2]" 1
142 1 18 THR H 1 19 ILE H 2.500 . 2.800 2.675 1.701 2.911 0.111 4 0 "[ . 1 . 2]" 1
143 1 19 ILE H 1 19 ILE HA 2.500 . 2.800 2.697 2.475 2.802 0.002 3 0 "[ . 1 . 2]" 1
144 1 19 ILE H 1 19 ILE HB 3.000 . 3.400 2.664 2.405 2.881 . 0 0 "[ . 1 . 2]" 1
145 1 19 ILE H 1 19 ILE QG 4.000 . 5.000 3.981 2.014 4.337 . 0 0 "[ . 1 . 2]" 1
146 1 19 ILE H 1 19 ILE MG 4.000 . 5.000 2.253 1.915 3.840 . 0 0 "[ . 1 . 2]" 1
147 1 19 ILE HA 1 20 GLU H 3.000 . 3.400 3.104 2.006 3.486 0.086 1 0 "[ . 1 . 2]" 1
148 1 19 ILE MG 1 20 GLU H 4.000 . 5.000 2.540 1.978 4.269 . 0 0 "[ . 1 . 2]" 1
149 1 19 ILE H 1 20 GLU H 4.000 . 5.000 3.187 2.634 4.493 . 0 0 "[ . 1 . 2]" 1
150 1 20 GLU H 1 20 GLU HA 3.000 . 3.400 2.840 2.447 2.977 . 0 0 "[ . 1 . 2]" 1
151 1 20 GLU H 1 20 GLU QB . . 2.800 2.586 2.132 3.248 0.448 6 0 "[ . 1 . 2]" 1
152 1 20 GLU H 1 20 GLU QG 4.000 . 5.000 3.807 2.276 4.254 . 0 0 "[ . 1 . 2]" 1
153 1 19 ILE HA 1 21 MET H 4.000 . 5.500 5.461 4.547 5.801 0.301 16 0 "[ . 1 . 2]" 1
154 1 19 ILE MG 1 21 MET H 4.000 . 5.000 4.959 3.491 5.334 0.334 16 0 "[ . 1 . 2]" 1
155 1 20 GLU QG 1 21 MET H 4.000 . 5.000 3.381 1.712 4.109 0.088 6 0 "[ . 1 . 2]" 1
156 1 20 GLU H 1 21 MET H 4.000 . 5.000 3.796 2.214 4.466 . 0 0 "[ . 1 . 2]" 1
157 1 21 MET H 1 21 MET QB 2.500 . 2.800 2.616 2.071 3.030 0.230 17 0 "[ . 1 . 2]" 1
158 1 21 MET H 1 21 MET ME 4.000 . 5.000 3.993 2.420 4.752 . 0 0 "[ . 1 . 2]" 1
159 1 21 MET H 1 21 MET QG 4.000 . 5.000 2.899 1.721 4.264 0.079 19 0 "[ . 1 . 2]" 1
160 1 20 GLU QG 1 24 GLN H 4.000 . 5.000 5.157 4.704 5.427 0.427 20 0 "[ . 1 . 2]" 1
161 1 23 GLN HA 1 24 GLN H 4.000 . 5.000 3.453 3.155 3.589 . 0 0 "[ . 1 . 2]" 1
162 1 24 GLN H 1 24 GLN HA 3.000 . 3.400 2.933 2.808 2.977 . 0 0 "[ . 1 . 2]" 1
163 1 24 GLN H 1 24 GLN QB 2.500 . 2.800 2.415 2.175 2.820 0.020 8 0 "[ . 1 . 2]" 1
164 1 24 GLN H 1 24 GLN QG 3.000 . 3.400 2.527 1.798 3.667 0.267 1 0 "[ . 1 . 2]" 1
165 1 24 GLN QB 1 25 ALA H 4.000 . 5.000 2.831 1.896 3.595 . 0 0 "[ . 1 . 2]" 1
166 1 24 GLN QG 1 25 ALA H 4.000 . 5.000 3.817 1.823 4.364 . 0 0 "[ . 1 . 2]" 1
167 1 24 GLN H 1 25 ALA H 4.000 . 5.000 2.314 2.137 2.753 . 0 0 "[ . 1 . 2]" 1
168 1 25 ALA H 1 25 ALA HA 3.000 . 3.400 2.804 2.683 2.850 . 0 0 "[ . 1 . 2]" 1
169 1 25 ALA H 1 25 ALA MB 3.000 . 3.400 2.165 2.093 2.274 . 0 0 "[ . 1 . 2]" 1
170 1 24 GLN H 1 26 ARG H 4.000 . 5.000 3.848 3.021 4.798 . 0 0 "[ . 1 . 2]" 1
171 1 25 ALA HA 1 26 ARG H 3.000 . 3.400 3.464 3.373 3.552 0.152 6 0 "[ . 1 . 2]" 1
172 1 25 ALA H 1 26 ARG H 2.500 . 2.800 2.663 2.538 3.019 0.219 6 0 "[ . 1 . 2]" 1
173 1 26 ARG H 1 26 ARG HA 2.500 . 2.800 2.796 2.769 2.831 0.031 3 0 "[ . 1 . 2]" 1
174 1 26 ARG H 1 26 ARG QB 2.500 . 2.800 2.261 2.079 2.474 . 0 0 "[ . 1 . 2]" 1
175 1 26 ARG H 1 26 ARG QG 3.000 . 3.400 3.181 2.198 3.891 0.491 9 0 "[ . 1 . 2]" 1
176 1 25 ALA H 1 27 GLN H 4.000 . 5.000 4.631 4.369 5.169 0.169 3 0 "[ . 1 . 2]" 1
177 1 26 ARG HA 1 27 GLN H 4.000 . 5.000 3.594 3.514 3.659 . 0 0 "[ . 1 . 2]" 1
178 1 27 GLN H 1 27 GLN QB 3.000 . 3.400 2.341 2.218 2.523 . 0 0 "[ . 1 . 2]" 1
179 1 27 GLN H 1 27 GLN QG 4.000 . 5.000 2.708 1.920 4.006 . 0 0 "[ . 1 . 2]" 1
180 1 24 GLN H 1 28 ASN H 4.000 . 5.500 5.674 5.539 5.860 0.360 6 0 "[ . 1 . 2]" 1
181 1 28 ASN H 1 28 ASN HA 3.000 . 3.400 2.832 2.806 2.859 . 0 0 "[ . 1 . 2]" 1
182 1 28 ASN H 1 28 ASN QB 2.500 . 2.800 2.354 2.229 2.451 . 0 0 "[ . 1 . 2]" 1
183 1 25 ALA HA 1 29 LEU H 4.000 . 5.000 3.158 2.817 3.885 . 0 0 "[ . 1 . 2]" 1
184 1 28 ASN HA 1 29 LEU H 3.000 . 3.400 3.538 3.498 3.558 0.158 3 0 "[ . 1 . 2]" 1
185 1 28 ASN H 1 29 LEU H 3.000 . 3.400 2.739 2.589 2.932 . 0 0 "[ . 1 . 2]" 1
186 1 29 LEU H 1 29 LEU HA 3.000 . 3.400 2.846 2.827 2.866 . 0 0 "[ . 1 . 2]" 1
187 1 29 LEU H 1 29 LEU QB 2.500 . 2.800 2.487 2.214 2.623 . 0 0 "[ . 1 . 2]" 1
188 1 29 LEU H 1 29 LEU QD 4.000 . 5.000 2.878 2.203 3.251 . 0 0 "[ . 1 . 2]" 1
189 1 29 LEU H 1 29 LEU HG 3.000 . 4.000 2.232 1.823 3.980 . 0 0 "[ . 1 . 2]" 1
190 1 27 GLN HA 1 30 GLN H 3.000 . 3.400 3.370 3.151 3.551 0.151 16 0 "[ . 1 . 2]" 1
191 1 28 ASN HA 1 30 GLN H 4.000 . 5.000 4.511 4.234 4.652 . 0 0 "[ . 1 . 2]" 1
192 1 28 ASN H 1 30 GLN H 4.000 . 5.000 3.971 3.911 4.070 . 0 0 "[ . 1 . 2]" 1
193 1 29 LEU H 1 30 GLN HA 4.000 . 5.000 5.162 5.117 5.207 0.207 18 0 "[ . 1 . 2]" 1
194 1 29 LEU QB 1 30 GLN H 3.000 . 3.400 2.591 2.489 2.811 . 0 0 "[ . 1 . 2]" 1
195 1 29 LEU H 1 30 GLN H 3.000 . 3.400 2.557 2.483 2.663 . 0 0 "[ . 1 . 2]" 1
196 1 30 GLN H 1 30 GLN HA 2.500 . 2.900 2.853 2.820 2.879 . 0 0 "[ . 1 . 2]" 1
197 1 30 GLN H 1 30 GLN QB 2.500 . 2.800 2.369 2.301 2.478 . 0 0 "[ . 1 . 2]" 1
198 1 30 GLN H 1 30 GLN QG 3.000 . 3.400 2.346 2.206 2.467 . 0 0 "[ . 1 . 2]" 1
199 1 28 ASN HA 1 31 ASN H 4.000 . 5.000 3.467 3.184 3.714 . 0 0 "[ . 1 . 2]" 1
200 1 29 LEU HA 1 31 ASN H 4.000 . 5.000 4.214 4.091 4.330 . 0 0 "[ . 1 . 2]" 1
201 1 30 GLN HA 1 31 ASN H 3.000 . 3.400 3.497 3.480 3.515 0.115 14 0 "[ . 1 . 2]" 1
202 1 30 GLN H 1 31 ASN H 2.500 . 2.800 2.535 2.500 2.566 . 0 0 "[ . 1 . 2]" 1
203 1 31 ASN H 1 31 ASN HA 2.500 . 2.800 2.821 2.798 2.834 0.034 15 0 "[ . 1 . 2]" 1
204 1 31 ASN H 1 31 ASN QB 2.500 . 2.800 2.287 2.240 2.386 . 0 0 "[ . 1 . 2]" 1
205 1 31 ASN H 1 31 ASN QD 4.000 . 5.000 4.193 3.609 4.678 . 0 0 "[ . 1 . 2]" 1
206 1 28 ASN HA 1 32 LEU H 4.000 . 5.000 4.378 4.198 4.529 . 0 0 "[ . 1 . 2]" 1
207 1 30 GLN HA 1 32 LEU H 4.000 . 5.000 4.284 4.153 4.437 . 0 0 "[ . 1 . 2]" 1
208 1 31 ASN HA 1 32 LEU H 3.000 . 3.400 3.514 3.491 3.541 0.141 4 0 "[ . 1 . 2]" 1
209 1 32 LEU H 1 32 LEU HA 2.500 . 2.800 2.810 2.794 2.824 0.024 3 0 "[ . 1 . 2]" 1
210 1 32 LEU H 1 32 LEU QB 2.500 . 2.800 2.342 2.202 2.415 . 0 0 "[ . 1 . 2]" 1
211 1 32 LEU H 1 32 LEU QD 4.000 . 5.000 2.908 1.930 3.198 . 0 0 "[ . 1 . 2]" 1
212 1 30 GLN HA 1 33 PHE H 4.000 . 5.000 3.242 3.092 3.441 . 0 0 "[ . 1 . 2]" 1
213 1 32 LEU HA 1 33 PHE H 3.000 . 3.400 3.529 3.514 3.540 0.140 3 0 "[ . 1 . 2]" 1
214 1 32 LEU QB 1 33 PHE H 4.000 . 5.000 2.502 2.411 2.638 . 0 0 "[ . 1 . 2]" 1
215 1 32 LEU HG 1 33 PHE H 4.000 . 5.000 4.463 4.226 5.017 0.017 10 0 "[ . 1 . 2]" 1
216 1 32 LEU H 1 33 PHE H 3.000 . 3.400 2.619 2.574 2.657 . 0 0 "[ . 1 . 2]" 1
217 1 33 PHE H 1 33 PHE HA 2.500 . 2.800 2.828 2.820 2.838 0.038 7 0 "[ . 1 . 2]" 1
218 1 33 PHE H 1 33 PHE QB 2.500 . 2.800 2.264 2.244 2.277 . 0 0 "[ . 1 . 2]" 1
219 1 33 PHE H 1 33 PHE QD 4.000 . 5.000 4.187 4.163 4.201 . 0 0 "[ . 1 . 2]" 1
220 1 30 GLN HA 1 34 ILE H 4.000 . 5.000 3.673 3.347 4.142 . 0 0 "[ . 1 . 2]" 1
221 1 31 ASN HA 1 34 ILE H 4.000 . 5.000 3.532 3.280 3.746 . 0 0 "[ . 1 . 2]" 1
222 1 33 PHE HA 1 34 ILE H 4.000 . 5.000 3.536 3.509 3.556 . 0 0 "[ . 1 . 2]" 1
223 1 33 PHE H 1 34 ILE H 3.000 . 3.400 2.689 2.630 2.759 . 0 0 "[ . 1 . 2]" 1
224 1 34 ILE H 1 34 ILE HA 3.000 . 3.400 2.836 2.822 2.846 . 0 0 "[ . 1 . 2]" 1
225 1 34 ILE H 1 34 ILE HB 3.000 . 3.400 2.437 2.400 2.474 . 0 0 "[ . 1 . 2]" 1
226 1 34 ILE H 1 34 ILE MD 3.000 . 3.400 3.407 3.380 3.428 0.028 3 0 "[ . 1 . 2]" 1
227 1 34 ILE H 1 34 ILE QG 4.000 . 5.000 2.270 2.205 2.317 . 0 0 "[ . 1 . 2]" 1
228 1 32 LEU HA 1 35 ASN H 4.000 . 5.000 3.608 3.396 3.757 . 0 0 "[ . 1 . 2]" 1
229 1 33 PHE HA 1 35 ASN H 4.000 . 5.000 4.693 4.618 4.773 . 0 0 "[ . 1 . 2]" 1
230 1 33 PHE H 1 35 ASN H 4.000 . 5.000 4.122 4.051 4.204 . 0 0 "[ . 1 . 2]" 1
231 1 34 ILE HA 1 35 ASN H 4.000 . 5.000 3.572 3.554 3.585 . 0 0 "[ . 1 . 2]" 1
232 1 34 ILE H 1 35 ASN H 3.000 . 3.400 2.732 2.692 2.772 . 0 0 "[ . 1 . 2]" 1
233 1 35 ASN H 1 35 ASN HA 2.500 . 2.800 2.824 2.812 2.832 0.032 16 0 "[ . 1 . 2]" 1
234 1 35 ASN H 1 35 ASN QB 2.500 . 2.800 2.273 2.242 2.332 . 0 0 "[ . 1 . 2]" 1
235 1 35 ASN H 1 35 ASN QD 4.000 . 5.000 4.402 3.748 4.694 . 0 0 "[ . 1 . 2]" 1
236 1 32 LEU HA 1 36 PHE H 4.000 . 5.000 3.331 3.248 3.452 . 0 0 "[ . 1 . 2]" 1
237 1 32 LEU H 1 36 PHE H 4.000 . 5.000 5.310 5.254 5.357 0.357 20 0 "[ . 1 . 2]" 1
238 1 34 ILE HA 1 36 PHE H 4.000 . 5.000 4.592 4.406 4.799 . 0 0 "[ . 1 . 2]" 1
239 1 34 ILE H 1 36 PHE H 4.000 . 5.000 4.045 3.886 4.250 . 0 0 "[ . 1 . 2]" 1
240 1 35 ASN H 1 36 PHE HA 4.000 . 5.000 5.171 5.132 5.216 0.216 19 0 "[ . 1 . 2]" 1
241 1 35 ASN HA 1 36 PHE H 3.000 . 3.400 3.518 3.489 3.555 0.155 2 0 "[ . 1 . 2]" 1
242 1 35 ASN H 1 36 PHE H 3.000 . 3.400 2.559 2.494 2.642 . 0 0 "[ . 1 . 2]" 1
243 1 36 PHE H 1 36 PHE HA 2.500 . 2.800 2.816 2.787 2.839 0.039 13 0 "[ . 1 . 2]" 1
244 1 36 PHE H 1 36 PHE QB 2.500 . 2.800 2.289 2.246 2.326 . 0 0 "[ . 1 . 2]" 1
245 1 36 PHE H 1 36 PHE QD 4.000 . 5.000 4.194 4.144 4.219 . 0 0 "[ . 1 . 2]" 1
246 1 35 ASN HA 1 37 ALA H 4.000 . 5.000 4.189 3.797 4.499 . 0 0 "[ . 1 . 2]" 1
247 1 35 ASN H 1 37 ALA H 4.000 . 5.000 3.894 3.763 4.010 . 0 0 "[ . 1 . 2]" 1
248 1 36 PHE HA 1 37 ALA H 3.000 . 3.400 3.509 3.466 3.553 0.153 13 0 "[ . 1 . 2]" 1
249 1 37 ALA H 1 37 ALA HA 2.500 . 2.800 2.860 2.853 2.869 0.069 14 0 "[ . 1 . 2]" 1
250 1 37 ALA H 1 37 ALA MB 2.500 . 2.800 2.228 2.185 2.269 . 0 0 "[ . 1 . 2]" 1
251 1 34 ILE HA 1 38 LEU H 4.000 . 5.000 4.076 3.642 4.611 . 0 0 "[ . 1 . 2]" 1
252 1 35 ASN HA 1 38 LEU H 4.000 . 5.000 3.460 3.121 3.698 . 0 0 "[ . 1 . 2]" 1
253 1 36 PHE H 1 38 LEU H 4.000 . 5.000 4.136 4.044 4.334 . 0 0 "[ . 1 . 2]" 1
254 1 37 ALA HA 1 38 LEU H 4.000 . 5.000 3.515 3.484 3.547 . 0 0 "[ . 1 . 2]" 1
255 1 37 ALA H 1 38 LEU H 3.000 . 3.400 2.410 2.377 2.474 . 0 0 "[ . 1 . 2]" 1
256 1 38 LEU H 1 38 LEU HA 3.000 . 3.400 2.819 2.803 2.836 . 0 0 "[ . 1 . 2]" 1
257 1 38 LEU H 1 38 LEU QB 2.500 . 2.800 2.298 2.149 2.426 . 0 0 "[ . 1 . 2]" 1
258 1 38 LEU H 1 38 LEU QD 4.000 . 5.000 3.102 2.004 3.330 . 0 0 "[ . 1 . 2]" 1
259 1 38 LEU H 1 38 LEU HG 3.000 . 3.400 2.643 2.231 3.645 0.245 5 0 "[ . 1 . 2]" 1
260 1 35 ASN HA 1 39 ILE H 4.000 . 5.000 4.438 4.190 4.559 . 0 0 "[ . 1 . 2]" 1
261 1 36 PHE HA 1 39 ILE H 4.000 . 5.000 3.549 3.449 3.763 . 0 0 "[ . 1 . 2]" 1
262 1 37 ALA H 1 39 ILE H 4.000 . 5.000 4.055 4.001 4.195 . 0 0 "[ . 1 . 2]" 1
263 1 38 LEU HA 1 39 ILE H 4.000 . 5.000 3.541 3.520 3.574 . 0 0 "[ . 1 . 2]" 1
264 1 38 LEU H 1 39 ILE H 2.500 . 2.800 2.690 2.651 2.793 . 0 0 "[ . 1 . 2]" 1
265 1 39 ILE H 1 39 ILE HA 3.000 . 3.400 2.849 2.834 2.861 . 0 0 "[ . 1 . 2]" 1
266 1 39 ILE H 1 39 ILE HB 2.500 . 2.800 2.437 2.393 2.602 . 0 0 "[ . 1 . 2]" 1
267 1 39 ILE H 1 39 ILE MG 4.000 . 5.000 3.576 2.025 3.761 . 0 0 "[ . 1 . 2]" 1
268 1 37 ALA HA 1 40 LEU H 4.000 . 5.000 3.383 3.280 3.505 . 0 0 "[ . 1 . 2]" 1
269 1 39 ILE HA 1 40 LEU H 4.000 . 5.000 3.522 3.499 3.549 . 0 0 "[ . 1 . 2]" 1
270 1 39 ILE MG 1 40 LEU H 4.000 . 5.000 3.152 1.994 3.338 . 0 0 "[ . 1 . 2]" 1
271 1 39 ILE H 1 40 LEU H 3.000 . 3.400 2.553 2.526 2.583 . 0 0 "[ . 1 . 2]" 1
272 1 40 LEU H 1 40 LEU HA 2.500 . 2.800 2.850 2.830 2.876 0.076 2 0 "[ . 1 . 2]" 1
273 1 40 LEU H 1 40 LEU QB 2.500 . 2.800 2.349 2.249 2.419 . 0 0 "[ . 1 . 2]" 1
274 1 37 ALA HA 1 41 ILE H 4.000 . 5.000 3.743 3.420 4.127 . 0 0 "[ . 1 . 2]" 1
275 1 38 LEU HA 1 41 ILE H 3.000 . 3.400 3.472 3.300 3.698 0.298 12 0 "[ . 1 . 2]" 1
276 1 39 ILE H 1 41 ILE H 4.000 . 5.000 4.146 4.025 4.490 . 0 0 "[ . 1 . 2]" 1
277 1 40 LEU H 1 41 ILE H 3.000 . 3.400 2.689 2.627 2.944 . 0 0 "[ . 1 . 2]" 1
278 1 41 ILE H 1 41 ILE HA 3.000 . 3.400 2.817 2.805 2.840 . 0 0 "[ . 1 . 2]" 1
279 1 41 ILE H 1 41 ILE HB 3.000 . 3.400 2.409 2.245 3.609 0.209 12 0 "[ . 1 . 2]" 1
280 1 41 ILE H 1 41 ILE MG 3.000 . 3.400 3.442 2.147 3.723 0.323 14 0 "[ . 1 . 2]" 1
281 1 38 LEU HA 1 42 PHE H 4.000 . 5.000 3.453 3.053 3.999 . 0 0 "[ . 1 . 2]" 1
282 1 39 ILE HA 1 42 PHE H 4.000 . 5.000 3.758 3.392 4.139 . 0 0 "[ . 1 . 2]" 1
283 1 40 LEU H 1 42 PHE H 4.000 . 5.000 4.181 4.119 4.249 . 0 0 "[ . 1 . 2]" 1
284 1 41 ILE HA 1 42 PHE H 4.000 . 5.000 3.582 3.549 3.604 . 0 0 "[ . 1 . 2]" 1
285 1 42 PHE H 1 42 PHE HA 2.500 . 2.800 2.797 2.786 2.810 0.010 1 0 "[ . 1 . 2]" 1
286 1 42 PHE H 1 42 PHE QB 2.500 . 2.800 2.255 2.233 2.268 . 0 0 "[ . 1 . 2]" 1
287 1 39 ILE HA 1 43 LEU H 4.000 . 5.000 3.975 3.688 4.147 . 0 0 "[ . 1 . 2]" 1
288 1 41 ILE H 1 43 LEU H 4.000 . 5.000 4.298 4.162 4.586 . 0 0 "[ . 1 . 2]" 1
289 1 42 PHE HA 1 43 LEU H 4.000 . 5.000 3.548 3.517 3.584 . 0 0 "[ . 1 . 2]" 1
290 1 42 PHE QB 1 43 LEU H 3.000 . 3.400 2.433 2.332 2.514 . 0 0 "[ . 1 . 2]" 1
291 1 42 PHE H 1 43 LEU H 3.000 . 3.400 2.785 2.717 2.933 . 0 0 "[ . 1 . 2]" 1
292 1 43 LEU H 1 43 LEU HA 2.500 . 2.800 2.823 2.815 2.837 0.037 2 0 "[ . 1 . 2]" 1
293 1 43 LEU H 1 43 LEU QB 2.500 . 2.800 2.346 2.261 2.385 . 0 0 "[ . 1 . 2]" 1
294 1 43 LEU H 1 43 LEU HG 3.000 . 3.400 2.400 2.236 3.563 0.163 14 0 "[ . 1 . 2]" 1
295 1 41 ILE HA 1 44 LEU H 4.000 . 5.000 3.406 3.163 3.544 . 0 0 "[ . 1 . 2]" 1
296 1 43 LEU HA 1 44 LEU H 4.000 . 5.000 3.539 3.514 3.566 . 0 0 "[ . 1 . 2]" 1
297 1 43 LEU QB 1 44 LEU H 4.000 . 5.000 2.607 2.536 2.700 . 0 0 "[ . 1 . 2]" 1
298 1 43 LEU H 1 44 LEU H 2.500 . 2.800 2.663 2.630 2.698 . 0 0 "[ . 1 . 2]" 1
299 1 44 LEU H 1 44 LEU HA 2.500 . 2.800 2.831 2.822 2.847 0.047 12 0 "[ . 1 . 2]" 1
300 1 44 LEU H 1 44 LEU QB 2.500 . 2.800 2.297 2.140 2.391 . 0 0 "[ . 1 . 2]" 1
301 1 44 LEU H 1 44 LEU HG 3.000 . 3.400 2.581 2.341 3.612 0.212 14 0 "[ . 1 . 2]" 1
302 1 41 ILE HA 1 45 LEU H 4.000 . 5.000 3.947 3.615 4.289 . 0 0 "[ . 1 . 2]" 1
303 1 42 PHE HA 1 45 LEU H 4.000 . 5.000 3.519 3.388 3.668 . 0 0 "[ . 1 . 2]" 1
304 1 43 LEU H 1 45 LEU H 3.000 . 4.000 4.099 4.047 4.149 0.149 2 0 "[ . 1 . 2]" 1
305 1 45 LEU H 1 45 LEU HA 2.500 . 2.800 2.815 2.803 2.832 0.032 6 0 "[ . 1 . 2]" 1
306 1 45 LEU H 1 45 LEU QB 2.500 . 2.800 2.306 2.208 2.390 . 0 0 "[ . 1 . 2]" 1
307 1 42 PHE HA 1 46 ILE H 4.000 . 5.000 4.401 4.229 4.523 . 0 0 "[ . 1 . 2]" 1
308 1 45 LEU HA 1 46 ILE H 3.000 . 3.400 3.539 3.511 3.563 0.163 7 0 "[ . 1 . 2]" 1
309 1 45 LEU QB 1 46 ILE H 3.000 . 3.400 2.671 2.594 2.807 . 0 0 "[ . 1 . 2]" 1
310 1 45 LEU H 1 46 ILE H 2.500 . 2.800 2.743 2.650 2.825 0.025 3 0 "[ . 1 . 2]" 1
311 1 46 ILE H 1 46 ILE HA 3.000 . 3.400 2.830 2.806 2.856 . 0 0 "[ . 1 . 2]" 1
312 1 46 ILE H 1 46 ILE HB 2.500 . 2.800 2.407 2.300 2.730 . 0 0 "[ . 1 . 2]" 1
313 1 46 ILE H 1 46 ILE MG 3.000 . 3.400 3.077 1.910 3.709 0.309 4 0 "[ . 1 . 2]" 1
314 1 44 LEU HA 1 47 ALA H 4.000 . 5.000 3.478 3.334 3.620 . 0 0 "[ . 1 . 2]" 1
315 1 46 ILE HA 1 47 ALA H 4.000 . 5.000 3.501 3.484 3.521 . 0 0 "[ . 1 . 2]" 1
316 1 46 ILE H 1 47 ALA H 2.500 . 2.800 2.559 2.512 2.586 . 0 0 "[ . 1 . 2]" 1
317 1 47 ALA H 1 47 ALA HA 2.500 . 2.800 2.813 2.788 2.876 0.076 15 0 "[ . 1 . 2]" 1
318 1 47 ALA H 1 47 ALA MB 2.500 . 2.800 2.227 2.199 2.257 . 0 0 "[ . 1 . 2]" 1
319 1 45 LEU HA 1 48 ILE H 3.000 . 3.400 3.427 3.373 3.528 0.128 15 0 "[ . 1 . 2]" 1
320 1 46 ILE H 1 48 ILE H 4.000 . 5.000 4.229 4.149 4.387 . 0 0 "[ . 1 . 2]" 1
321 1 47 ALA HA 1 48 ILE H 4.000 . 5.000 3.562 3.536 3.597 . 0 0 "[ . 1 . 2]" 1
322 1 48 ILE H 1 48 ILE HA 2.500 . 2.800 2.824 2.813 2.833 0.033 16 0 "[ . 1 . 2]" 1
323 1 48 ILE H 1 48 ILE HB 2.500 . 2.800 2.426 2.398 2.579 . 0 0 "[ . 1 . 2]" 1
324 1 48 ILE H 1 48 ILE MG 4.000 . 5.000 3.744 3.732 3.764 . 0 0 "[ . 1 . 2]" 1
325 1 45 LEU HA 1 49 ILE H 4.000 . 5.000 3.991 3.292 4.319 . 0 0 "[ . 1 . 2]" 1
326 1 48 ILE H 1 49 ILE H 3.000 . 3.400 2.729 2.693 2.799 . 0 0 "[ . 1 . 2]" 1
327 1 49 ILE H 1 49 ILE HA 2.500 . 2.800 2.831 2.818 2.843 0.043 10 0 "[ . 1 . 2]" 1
328 1 49 ILE H 1 49 ILE HB 2.500 . 2.800 2.407 2.367 2.451 . 0 0 "[ . 1 . 2]" 1
329 1 49 ILE H 1 49 ILE MG 4.000 . 5.000 3.752 3.734 3.764 . 0 0 "[ . 1 . 2]" 1
330 1 47 ALA HA 1 50 VAL H 4.000 . 5.000 3.711 3.600 3.943 . 0 0 "[ . 1 . 2]" 1
331 1 47 ALA H 1 50 VAL H 4.000 . 5.000 4.665 4.589 4.787 . 0 0 "[ . 1 . 2]" 1
332 1 48 ILE H 1 50 VAL H 4.000 . 5.000 4.193 4.140 4.267 . 0 0 "[ . 1 . 2]" 1
333 1 49 ILE HA 1 50 VAL H 3.000 . 3.400 3.526 3.517 3.537 0.137 13 0 "[ . 1 . 2]" 1
334 1 49 ILE HB 1 50 VAL H 2.500 . 2.800 2.525 2.480 2.587 . 0 0 "[ . 1 . 2]" 1
335 1 49 ILE H 1 50 VAL H 3.000 . 3.400 2.654 2.616 2.687 . 0 0 "[ . 1 . 2]" 1
336 1 50 VAL H 1 50 VAL HA 2.500 . 2.800 2.823 2.810 2.832 0.032 18 0 "[ . 1 . 2]" 1
337 1 50 VAL H 1 50 VAL HB 2.500 . 2.800 2.403 2.365 2.455 . 0 0 "[ . 1 . 2]" 1
338 1 50 VAL H 1 50 VAL QG 3.000 . 3.400 2.255 2.167 2.330 . 0 0 "[ . 1 . 2]" 1
339 1 47 ALA HA 1 51 MET H 4.000 . 5.000 3.920 3.743 4.296 . 0 0 "[ . 1 . 2]" 1
340 1 48 ILE HA 1 51 MET H 4.000 . 5.000 3.535 3.424 3.735 . 0 0 "[ . 1 . 2]" 1
341 1 49 ILE H 1 51 MET H 4.000 . 5.000 4.088 4.026 4.181 . 0 0 "[ . 1 . 2]" 1
342 1 50 VAL HA 1 51 MET H 4.000 . 5.000 3.553 3.533 3.565 . 0 0 "[ . 1 . 2]" 1
343 1 50 VAL HB 1 51 MET H 3.000 . 3.400 2.569 2.483 2.669 . 0 0 "[ . 1 . 2]" 1
344 1 50 VAL H 1 51 MET H 2.500 . 2.800 2.657 2.617 2.738 . 0 0 "[ . 1 . 2]" 1
345 1 51 MET H 1 51 MET HA 2.500 . 2.800 2.830 2.806 2.880 0.080 10 0 "[ . 1 . 2]" 1
346 1 51 MET H 1 51 MET QB 2.500 . 2.800 2.284 2.156 2.421 . 0 0 "[ . 1 . 2]" 1
347 1 51 MET H 1 51 MET ME 3.000 . 3.400 3.453 3.318 3.736 0.336 20 0 "[ . 1 . 2]" 1
348 1 51 MET H 1 51 MET QG 2.500 . 2.800 2.587 2.441 2.944 0.144 18 0 "[ . 1 . 2]" 1
349 1 49 ILE HA 1 52 LEU H 4.000 . 5.000 3.240 3.147 3.341 . 0 0 "[ . 1 . 2]" 1
350 1 49 ILE HB 1 52 LEU H 4.000 . 5.000 5.218 5.172 5.329 0.329 17 0 "[ . 1 . 2]" 1
351 1 50 VAL HA 1 52 LEU H 4.000 . 5.000 4.165 4.110 4.221 . 0 0 "[ . 1 . 2]" 1
352 1 50 VAL H 1 52 LEU H 4.000 . 5.000 3.845 3.764 4.013 . 0 0 "[ . 1 . 2]" 1
353 1 51 MET HA 1 52 LEU H 4.000 . 5.000 3.540 3.495 3.570 . 0 0 "[ . 1 . 2]" 1
354 1 51 MET QB 1 52 LEU H 4.000 . 5.000 2.944 2.794 3.750 . 0 0 "[ . 1 . 2]" 1
355 1 52 LEU H 1 52 LEU QB 3.000 . 3.400 2.263 2.169 2.401 . 0 0 "[ . 1 . 2]" 1
356 1 52 LEU H 1 52 LEU HG 4.000 . 5.000 3.824 2.392 4.610 . 0 0 "[ . 1 . 2]" 1
357 1 50 VAL HA 1 53 LEU H 4.000 . 5.000 3.751 3.642 3.979 . 0 0 "[ . 1 . 2]" 1
358 1 51 MET H 1 53 LEU H 4.000 . 5.000 4.401 4.365 4.479 . 0 0 "[ . 1 . 2]" 1
359 1 52 LEU HA 1 53 LEU H 3.000 . 3.400 3.537 3.530 3.543 0.143 13 0 "[ . 1 . 2]" 1
360 1 52 LEU H 1 53 LEU H 2.500 . 2.800 2.742 2.726 2.778 . 0 0 "[ . 1 . 2]" 1
361 1 53 LEU H 1 53 LEU HA 2.500 . 2.800 2.860 2.774 2.938 0.138 3 0 "[ . 1 . 2]" 1
362 1 53 LEU H 1 53 LEU HB2 2.500 . 2.800 2.512 2.237 2.737 . 0 0 "[ . 1 . 2]" 1
363 1 10 ARG H 1 13 ILE H 4.000 . 5.000 4.986 4.604 5.089 0.089 3 0 "[ . 1 . 2]" 1
364 1 11 SER QB 1 13 ILE H 4.000 . 5.000 4.926 4.386 5.163 0.163 13 0 "[ . 1 . 2]" 1
365 1 13 ILE H 1 15 ARG QD 4.000 . 5.000 5.063 4.896 5.241 0.241 11 0 "[ . 1 . 2]" 1
366 1 13 ILE H 1 15 ARG QG 4.000 . 5.000 5.029 4.069 5.268 0.268 8 0 "[ . 1 . 2]" 1
367 1 11 SER QB 1 14 ARG H 4.000 . 5.000 4.593 4.313 5.021 0.021 18 0 "[ . 1 . 2]" 1
368 1 15 ARG H 1 19 ILE H 4.000 . 5.000 5.282 5.009 5.408 0.408 6 0 "[ . 1 . 2]" 1
369 1 16 ALA H 1 17 SER QB 4.000 . 5.000 4.544 4.056 4.888 . 0 0 "[ . 1 . 2]" 1
370 1 17 SER H 1 18 THR MG 4.000 . 5.000 4.125 3.652 4.464 . 0 0 "[ . 1 . 2]" 1
371 1 18 THR H 1 19 ILE HB 4.000 . 5.000 4.979 4.038 5.181 0.181 14 0 "[ . 1 . 2]" 1
372 1 14 ARG QG 1 18 THR H 4.000 . 5.000 3.448 3.137 4.592 . 0 0 "[ . 1 . 2]" 1
373 1 16 ALA MB 1 18 THR H 4.000 . 5.500 5.106 4.902 5.620 0.120 6 0 "[ . 1 . 2]" 1
374 1 15 ARG HA 1 20 GLU H 4.000 . 5.000 4.848 3.858 5.387 0.387 6 0 "[ . 1 . 2]" 1
375 1 15 ARG HA 1 19 ILE H 4.000 . 5.000 2.973 2.524 4.545 . 0 0 "[ . 1 . 2]" 1
376 1 16 ALA HA 1 18 THR H 4.000 . 5.000 5.262 5.037 5.489 0.489 13 0 "[ . 1 . 2]" 1
377 1 14 ARG H 1 17 SER H 4.000 . 5.000 4.909 4.355 5.054 0.054 10 0 "[ . 1 . 2]" 1
378 1 23 GLN H 1 25 ALA H 3.000 . 4.000 3.668 2.424 4.270 0.270 2 0 "[ . 1 . 2]" 1
379 1 23 GLN H 1 26 ARG H 4.000 . 5.000 4.761 3.348 5.325 0.325 10 0 "[ . 1 . 2]" 1
380 1 21 MET H 1 22 PRO QG 4.000 . 5.000 4.351 3.772 5.079 0.079 12 0 "[ . 1 . 2]" 1
381 1 22 PRO QG 1 23 GLN H 4.000 . 5.000 3.616 1.767 4.873 0.033 11 0 "[ . 1 . 2]" 1
382 1 22 PRO QG 1 25 ALA H 4.000 . 5.000 4.101 2.521 5.325 0.325 12 0 "[ . 1 . 2]" 1
383 1 23 GLN H 1 25 ALA MB 4.000 . 5.000 4.371 2.832 5.161 0.161 1 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 58
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 298.915
_Distance_constraint_stats_list.Viol_max 0.319
_Distance_constraint_stats_list.Viol_rms 0.0426
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0129
_Distance_constraint_stats_list.Viol_average_violations_only 0.0890
_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 4 LYS 0.081 0.062 1 0 "[ . 1 . 2]"
1 5 VAL 0.131 0.072 8 0 "[ . 1 . 2]"
1 6 GLN 0.265 0.055 3 0 "[ . 1 . 2]"
1 7 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 0.110 0.062 1 0 "[ . 1 . 2]"
1 9 THR 2.613 0.258 2 0 "[ . 1 . 2]"
1 10 ARG 1.639 0.140 12 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.029 0.029 13 0 "[ . 1 . 2]"
1 13 ILE 2.482 0.258 2 0 "[ . 1 . 2]"
1 14 ARG 1.375 0.140 12 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.421 0.100 16 0 "[ . 1 . 2]"
1 26 ARG 4.245 0.319 15 0 "[ . 1 . 2]"
1 27 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASN 1.527 0.148 2 0 "[ . 1 . 2]"
1 29 LEU 1.078 0.143 20 0 "[ . 1 . 2]"
1 30 GLN 4.245 0.319 15 0 "[ . 1 . 2]"
1 31 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LEU 1.527 0.148 2 0 "[ . 1 . 2]"
1 33 PHE 0.657 0.143 20 0 "[ . 1 . 2]"
1 34 ILE 0.032 0.016 5 0 "[ . 1 . 2]"
1 35 ASN 0.519 0.115 3 0 "[ . 1 . 2]"
1 36 PHE 2.322 0.179 17 0 "[ . 1 . 2]"
1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LEU 0.032 0.016 5 0 "[ . 1 . 2]"
1 39 ILE 0.564 0.115 3 0 "[ . 1 . 2]"
1 40 LEU 2.322 0.179 17 0 "[ . 1 . 2]"
1 41 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 PHE 0.055 0.017 17 0 "[ . 1 . 2]"
1 43 LEU 0.805 0.129 16 0 "[ . 1 . 2]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ILE 0.055 0.017 17 0 "[ . 1 . 2]"
1 47 ALA 0.760 0.129 16 0 "[ . 1 . 2]"
1 48 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 LYS O 1 8 LEU H 1.900 . 2.300 1.972 1.694 2.362 0.062 1 0 "[ . 1 . 2]" 2
2 1 4 LYS O 1 8 LEU N 2.850 2.300 3.400 2.932 2.631 3.333 . 0 0 "[ . 1 . 2]" 2
3 1 5 VAL O 1 9 THR H 1.900 . 2.300 2.237 2.071 2.372 0.072 8 0 "[ . 1 . 2]" 2
4 1 5 VAL O 1 9 THR N 2.850 2.300 3.400 3.118 2.952 3.256 . 0 0 "[ . 1 . 2]" 2
5 1 6 GLN O 1 10 ARG H 1.900 . 2.300 2.210 1.908 2.355 0.055 3 0 "[ . 1 . 2]" 2
6 1 6 GLN O 1 10 ARG N 2.850 2.300 3.400 3.133 2.840 3.291 . 0 0 "[ . 1 . 2]" 2
7 1 7 TYR O 1 11 SER H 1.900 . 2.300 1.911 1.755 2.044 . 0 0 "[ . 1 . 2]" 2
8 1 7 TYR O 1 11 SER N 2.850 2.300 3.400 2.866 2.715 2.982 . 0 0 "[ . 1 . 2]" 2
9 1 8 LEU O 1 12 ALA H 1.900 . 2.300 2.013 1.702 2.329 0.029 13 0 "[ . 1 . 2]" 2
10 1 8 LEU O 1 12 ALA N 2.850 2.300 3.400 2.711 2.415 2.980 . 0 0 "[ . 1 . 2]" 2
11 1 9 THR O 1 13 ILE H 1.900 . 2.300 2.407 1.966 2.558 0.258 2 0 "[ . 1 . 2]" 2
12 1 9 THR O 1 13 ILE N 2.850 2.300 3.400 3.231 2.785 3.370 . 0 0 "[ . 1 . 2]" 2
13 1 10 ARG O 1 14 ARG H 1.900 . 2.300 2.337 1.865 2.440 0.140 12 0 "[ . 1 . 2]" 2
14 1 10 ARG O 1 14 ARG N 2.850 2.300 3.400 3.220 2.578 3.353 . 0 0 "[ . 1 . 2]" 2
15 1 24 GLN O 1 28 ASN H 1.900 . 2.300 1.705 1.601 2.013 . 0 0 "[ . 1 . 2]" 2
16 1 24 GLN O 1 28 ASN N 2.850 2.300 3.400 2.640 2.497 2.991 . 0 0 "[ . 1 . 2]" 2
17 1 25 ALA O 1 29 LEU H 1.900 . 2.300 2.155 1.817 2.400 0.100 16 0 "[ . 1 . 2]" 2
18 1 25 ALA O 1 29 LEU N 2.850 2.300 3.400 3.049 2.728 3.256 . 0 0 "[ . 1 . 2]" 2
19 1 26 ARG O 1 30 GLN H 1.900 . 2.300 2.452 1.870 2.619 0.319 15 0 "[ . 1 . 2]" 2
20 1 26 ARG O 1 30 GLN N 2.850 2.300 3.400 3.315 2.793 3.448 0.048 8 0 "[ . 1 . 2]" 2
21 1 27 GLN O 1 31 ASN H 1.900 . 2.300 1.741 1.642 1.956 . 0 0 "[ . 1 . 2]" 2
22 1 27 GLN O 1 31 ASN N 2.850 2.300 3.400 2.529 2.436 2.736 . 0 0 "[ . 1 . 2]" 2
23 1 28 ASN O 1 32 LEU H 1.900 . 2.300 2.376 2.308 2.448 0.148 2 0 "[ . 1 . 2]" 2
24 1 28 ASN O 1 32 LEU N 2.850 2.300 3.400 3.284 3.195 3.387 . 0 0 "[ . 1 . 2]" 2
25 1 29 LEU O 1 33 PHE H 1.900 . 2.300 2.320 2.245 2.443 0.143 20 0 "[ . 1 . 2]" 2
26 1 29 LEU O 1 33 PHE N 2.850 2.300 3.400 3.259 3.200 3.352 . 0 0 "[ . 1 . 2]" 2
27 1 30 GLN O 1 34 ILE H 1.900 . 2.300 1.712 1.610 1.944 . 0 0 "[ . 1 . 2]" 2
28 1 30 GLN O 1 34 ILE N 2.850 2.300 3.400 2.662 2.533 2.888 . 0 0 "[ . 1 . 2]" 2
29 1 31 ASN O 1 35 ASN H 1.900 . 2.300 1.647 1.605 1.683 . 0 0 "[ . 1 . 2]" 2
30 1 31 ASN O 1 35 ASN N 2.850 2.300 3.400 2.567 2.545 2.607 . 0 0 "[ . 1 . 2]" 2
31 1 32 LEU O 1 36 PHE H 1.900 . 2.300 1.626 1.563 1.681 . 0 0 "[ . 1 . 2]" 2
32 1 32 LEU O 1 36 PHE N 2.850 2.300 3.400 2.507 2.458 2.578 . 0 0 "[ . 1 . 2]" 2
33 1 33 PHE O 1 37 ALA H 1.900 . 2.300 1.879 1.663 2.294 . 0 0 "[ . 1 . 2]" 2
34 1 33 PHE O 1 37 ALA N 2.850 2.300 3.400 2.643 2.498 2.906 . 0 0 "[ . 1 . 2]" 2
35 1 34 ILE O 1 38 LEU H 1.900 . 2.300 2.065 1.853 2.316 0.016 5 0 "[ . 1 . 2]" 2
36 1 34 ILE O 1 38 LEU N 2.850 2.300 3.400 2.940 2.792 3.201 . 0 0 "[ . 1 . 2]" 2
37 1 35 ASN O 1 39 ILE H 1.900 . 2.300 2.308 2.179 2.415 0.115 3 0 "[ . 1 . 2]" 2
38 1 35 ASN O 1 39 ILE N 2.850 2.300 3.400 3.209 3.117 3.288 . 0 0 "[ . 1 . 2]" 2
39 1 36 PHE O 1 40 LEU H 1.900 . 2.300 2.416 2.353 2.479 0.179 17 0 "[ . 1 . 2]" 2
40 1 36 PHE O 1 40 LEU N 2.850 2.300 3.400 3.344 3.280 3.396 . 0 0 "[ . 1 . 2]" 2
41 1 37 ALA O 1 41 ILE H 1.900 . 2.300 1.679 1.552 2.030 . 0 0 "[ . 1 . 2]" 2
42 1 37 ALA O 1 41 ILE N 2.850 2.300 3.400 2.634 2.487 3.011 . 0 0 "[ . 1 . 2]" 2
43 1 38 LEU O 1 42 PHE H 1.900 . 2.300 1.803 1.662 2.059 . 0 0 "[ . 1 . 2]" 2
44 1 38 LEU O 1 42 PHE N 2.850 2.300 3.400 2.734 2.611 3.011 . 0 0 "[ . 1 . 2]" 2
45 1 39 ILE O 1 43 LEU H 1.900 . 2.300 2.125 1.823 2.345 0.045 2 0 "[ . 1 . 2]" 2
46 1 39 ILE O 1 43 LEU N 2.850 2.300 3.400 3.056 2.769 3.246 . 0 0 "[ . 1 . 2]" 2
47 1 40 LEU O 1 44 LEU H 1.900 . 2.300 1.945 1.752 2.148 . 0 0 "[ . 1 . 2]" 2
48 1 40 LEU O 1 44 LEU N 2.850 2.300 3.400 2.849 2.687 3.050 . 0 0 "[ . 1 . 2]" 2
49 1 41 ILE O 1 45 LEU H 1.900 . 2.300 1.865 1.681 2.070 . 0 0 "[ . 1 . 2]" 2
50 1 41 ILE O 1 45 LEU N 2.850 2.300 3.400 2.777 2.615 2.966 . 0 0 "[ . 1 . 2]" 2
51 1 42 PHE O 1 46 ILE H 1.900 . 2.300 2.270 2.192 2.317 0.017 17 0 "[ . 1 . 2]" 2
52 1 42 PHE O 1 46 ILE N 2.850 2.300 3.400 3.185 3.117 3.239 . 0 0 "[ . 1 . 2]" 2
53 1 43 LEU O 1 47 ALA H 1.900 . 2.300 2.283 2.131 2.429 0.129 16 0 "[ . 1 . 2]" 2
54 1 43 LEU O 1 47 ALA N 2.850 2.300 3.400 3.210 3.066 3.352 . 0 0 "[ . 1 . 2]" 2
55 1 44 LEU O 1 48 ILE H 1.900 . 2.300 2.043 1.646 2.265 . 0 0 "[ . 1 . 2]" 2
56 1 44 LEU O 1 48 ILE N 2.850 2.300 3.400 2.991 2.619 3.187 . 0 0 "[ . 1 . 2]" 2
57 1 45 LEU O 1 49 ILE H 1.900 . 2.300 1.984 1.876 2.066 . 0 0 "[ . 1 . 2]" 2
58 1 45 LEU O 1 49 ILE N 2.850 2.300 3.400 2.930 2.836 3.014 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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