NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
480410 |
1vrc   |
4264 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vrc
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 322
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 19.621
_Distance_constraint_stats_list.Viol_max 2.333
_Distance_constraint_stats_list.Viol_rms 0.1815
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0152
_Distance_constraint_stats_list.Viol_average_violations_only 0.6540
_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 10 HIS 0.000 0.000 . 0 "[ ]"
1 11 GLY 0.000 0.000 . 0 "[ ]"
1 12 TRP 4.723 2.333 1 2 [+-]
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 GLU 0.000 0.000 . 0 "[ ]"
1 23 MET 4.686 2.329 1 2 [+-]
1 24 LEU 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.149 0.083 1 0 "[ ]"
1 26 GLY 0.000 0.000 . 0 "[ ]"
1 27 GLU 0.000 0.000 . 0 "[ ]"
1 28 GLN 0.000 0.000 . 0 "[ ]"
1 29 GLU 0.000 0.000 . 0 "[ ]"
1 36 PHE 0.000 0.000 . 0 "[ ]"
1 37 VAL 0.000 0.000 . 0 "[ ]"
1 38 PRO 0.000 0.000 . 0 "[ ]"
1 39 GLY 0.000 0.000 . 0 "[ ]"
1 40 GLU 0.000 0.000 . 0 "[ ]"
1 42 ALA 0.000 0.000 . 0 "[ ]"
1 45 LEU 0.000 0.000 . 0 "[ ]"
1 68 THR 0.108 0.060 1 0 "[ ]"
1 69 TRP 0.000 0.000 . 0 "[ ]"
1 70 GLY 0.000 0.000 . 0 "[ ]"
1 95 ILE 0.000 0.000 . 0 "[ ]"
1 98 LEU 0.000 0.000 . 0 "[ ]"
1 99 VAL 0.000 0.000 . 0 "[ ]"
1 100 GLU 0.000 0.000 . 0 "[ ]"
1 102 LEU 0.000 0.000 . 0 "[ ]"
1 103 MET 0.000 0.000 . 0 "[ ]"
1 104 ALA 0.000 0.000 . 0 "[ ]"
1 120 GLU 0.000 0.000 . 0 "[ ]"
1 121 THR 0.000 0.000 . 0 "[ ]"
1 124 GLU 0.000 0.000 . 0 "[ ]"
1 127 LYS 0.000 0.000 . 0 "[ ]"
1 128 ALA 0.000 0.000 . 0 "[ ]"
1 129 LEU 0.000 0.000 . 0 "[ ]"
2 10 HIS 0.000 0.000 . 0 "[ ]"
2 11 GLY 0.000 0.000 . 0 "[ ]"
2 12 TRP 4.686 2.329 1 2 [+-]
2 20 THR 0.000 0.000 . 0 "[ ]"
2 21 ALA 0.000 0.000 . 0 "[ ]"
2 22 GLU 0.000 0.000 . 0 "[ ]"
2 23 MET 4.723 2.333 1 2 [+-]
2 24 LEU 0.000 0.000 . 0 "[ ]"
2 25 LEU 0.145 0.081 1 0 "[ ]"
2 26 GLY 0.000 0.000 . 0 "[ ]"
2 27 GLU 0.000 0.000 . 0 "[ ]"
2 28 GLN 0.000 0.000 . 0 "[ ]"
2 29 GLU 0.000 0.000 . 0 "[ ]"
2 36 PHE 0.000 0.000 . 0 "[ ]"
2 37 VAL 0.000 0.000 . 0 "[ ]"
2 38 PRO 0.000 0.000 . 0 "[ ]"
2 39 GLY 0.000 0.000 . 0 "[ ]"
2 40 GLU 0.000 0.000 . 0 "[ ]"
2 42 ALA 0.000 0.000 . 0 "[ ]"
2 45 LEU 0.000 0.000 . 0 "[ ]"
2 68 THR 0.000 0.000 . 0 "[ ]"
2 69 TRP 0.000 0.000 . 0 "[ ]"
2 70 GLY 0.000 0.000 . 0 "[ ]"
2 95 ILE 0.108 0.060 1 0 "[ ]"
2 98 LEU 0.000 0.000 . 0 "[ ]"
2 99 VAL 0.000 0.000 . 0 "[ ]"
2 100 GLU 0.000 0.000 . 0 "[ ]"
2 102 LEU 0.000 0.000 . 0 "[ ]"
2 103 MET 0.000 0.000 . 0 "[ ]"
2 104 ALA 0.000 0.000 . 0 "[ ]"
2 120 GLU 0.000 0.000 . 0 "[ ]"
2 121 THR 0.000 0.000 . 0 "[ ]"
2 124 GLU 0.000 0.000 . 0 "[ ]"
2 127 LYS 0.000 0.000 1 0 "[ ]"
2 128 ALA 0.000 0.000 . 0 "[ ]"
2 129 LEU 0.000 0.000 . 0 "[ ]"
3 6 VAL 0.000 0.000 . 0 "[ ]"
3 7 THR 0.000 0.000 . 0 "[ ]"
3 12 ASN 0.000 0.000 . 0 "[ ]"
3 13 GLY 0.000 0.000 . 0 "[ ]"
3 16 THR 0.000 0.000 . 0 "[ ]"
3 17 ARG 0.000 0.000 . 0 "[ ]"
3 18 PRO 0.000 0.000 . 0 "[ ]"
3 19 ALA 0.000 0.000 . 0 "[ ]"
3 20 ALA 0.149 0.083 1 0 "[ ]"
3 21 GLN 0.000 0.000 . 0 "[ ]"
3 22 PHE 0.000 0.000 . 0 "[ ]"
3 23 VAL 0.000 0.000 . 0 "[ ]"
3 24 LYS 0.000 0.000 . 0 "[ ]"
3 26 ALA 0.000 0.000 . 0 "[ ]"
3 27 LYS 0.000 0.000 . 0 "[ ]"
3 45 LYS 0.000 0.000 . 0 "[ ]"
3 46 SER 0.000 0.000 . 0 "[ ]"
3 47 LEU 0.000 0.000 . 0 "[ ]"
3 49 LYS 0.000 0.000 . 0 "[ ]"
3 50 LEU 0.000 0.000 . 0 "[ ]"
3 51 GLN 0.000 0.000 . 0 "[ ]"
3 52 THR 0.000 0.000 . 0 "[ ]"
4 6 VAL 0.000 0.000 . 0 "[ ]"
4 7 THR 0.000 0.000 . 0 "[ ]"
4 12 ASN 0.000 0.000 . 0 "[ ]"
4 13 GLY 0.000 0.000 . 0 "[ ]"
4 16 THR 0.000 0.000 . 0 "[ ]"
4 17 ARG 0.000 0.000 . 0 "[ ]"
4 18 PRO 0.000 0.000 . 0 "[ ]"
4 19 ALA 0.000 0.000 . 0 "[ ]"
4 20 ALA 0.145 0.081 1 0 "[ ]"
4 21 GLN 0.000 0.000 . 0 "[ ]"
4 22 PHE 0.000 0.000 . 0 "[ ]"
4 23 VAL 0.000 0.000 . 0 "[ ]"
4 24 LYS 0.000 0.000 . 0 "[ ]"
4 26 ALA 0.000 0.000 . 0 "[ ]"
4 27 LYS 0.000 0.000 . 0 "[ ]"
4 45 LYS 0.000 0.000 . 0 "[ ]"
4 46 SER 0.000 0.000 . 0 "[ ]"
4 47 LEU 0.000 0.000 . 0 "[ ]"
4 49 LYS 0.000 0.000 . 0 "[ ]"
4 50 LEU 0.000 0.000 . 0 "[ ]"
4 51 GLN 0.000 0.000 . 0 "[ ]"
4 52 THR 0.000 0.000 . 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 10 HIS HA 2 23 MET ME 3.000 . 5.500 3.482 3.471 3.493 . 0 0 "[ ]" 1
2 1 10 HIS HA 2 24 LEU QD 3.000 . 6.500 4.577 4.431 4.723 . 0 0 "[ ]" 1
3 1 10 HIS HE1 4 16 THR HB 2.500 . 4.000 3.153 2.768 3.539 . 0 0 "[ ]" 1
4 1 10 HIS HE1 4 16 THR MG 2.500 . 5.500 3.424 3.089 3.760 . 0 0 "[ ]" 1
5 1 11 GLY H 2 23 MET ME 2.500 . 5.000 3.411 2.805 4.018 . 0 0 "[ ]" 1
6 1 11 GLY QA 2 23 MET ME 2.500 . 5.000 3.765 3.687 3.842 . 0 0 "[ ]" 1
7 1 12 TRP H 2 23 MET ME 4.000 . 6.500 6.345 6.323 6.367 . 0 0 "[ ]" 1
8 1 12 TRP HZ2 1 37 VAL QG 2.500 . 5.000 2.277 2.277 2.277 . 0 0 "[ ]" 1
9 1 12 TRP HZ2 2 23 MET ME 4.000 . 6.000 6.054 6.023 6.084 0.084 1 0 "[ ]" 1
10 1 12 TRP HZ3 2 23 MET ME 2.500 . 3.300 5.607 5.582 5.633 2.333 1 2 [+-] 1
11 1 20 THR HA 1 23 MET ME 4.000 . 6.000 5.297 5.291 5.302 . 0 0 "[ ]" 1
12 1 20 THR MG 1 24 LEU QD 2.500 . 5.500 2.640 2.607 2.673 . 0 0 "[ ]" 1
13 1 21 ALA HA 3 16 THR MG 4.000 . 6.500 5.830 5.799 5.862 . 0 0 "[ ]" 1
14 1 22 GLU HA 1 25 LEU QD 4.000 . 6.500 4.281 4.277 4.284 . 0 0 "[ ]" 1
15 1 23 MET H 1 23 MET QG 2.500 . 5.000 3.971 3.966 3.976 . 0 0 "[ ]" 1
16 1 23 MET HA 1 23 MET QG 2.500 . 5.000 2.323 2.310 2.335 . 0 0 "[ ]" 1
17 1 23 MET QB 1 23 MET ME 2.500 . 5.500 3.356 3.356 3.356 . 0 0 "[ ]" 1
18 1 23 MET ME 1 23 MET QG 2.500 . 5.000 2.128 2.124 2.133 . 0 0 "[ ]" 1
19 1 23 MET ME 2 10 HIS HA 3.000 . 5.500 3.479 3.470 3.488 . 0 0 "[ ]" 1
20 1 23 MET ME 2 11 GLY H 2.500 . 5.000 3.407 2.799 4.015 . 0 0 "[ ]" 1
21 1 23 MET ME 2 11 GLY QA 2.500 . 5.000 3.761 3.685 3.836 . 0 0 "[ ]" 1
22 1 23 MET ME 2 12 TRP H 4.000 . 6.500 6.340 6.319 6.361 . 0 0 "[ ]" 1
23 1 23 MET ME 2 12 TRP HZ2 4.000 . 6.000 6.039 6.009 6.069 0.069 1 0 "[ ]" 1
24 1 23 MET ME 2 12 TRP HZ3 2.500 . 3.300 5.604 5.579 5.629 2.329 1 2 [+-] 1
25 1 23 MET ME 2 37 VAL QG 2.500 . 5.000 4.055 4.036 4.074 . 0 0 "[ ]" 1
26 1 23 MET ME 3 16 THR MG 4.000 . 7.000 5.772 5.731 5.814 . 0 0 "[ ]" 1
27 1 23 MET ME 3 17 ARG QD 4.000 . 5.500 4.568 4.564 4.572 . 0 0 "[ ]" 1
28 1 23 MET QG 3 17 ARG QD 4.000 . 6.000 3.776 3.764 3.787 . 0 0 "[ ]" 1
29 1 24 LEU H 1 24 LEU QD 2.500 . 3.800 3.040 3.027 3.052 . 0 0 "[ ]" 1
30 1 24 LEU HA 1 24 LEU QD 2.500 . 3.300 2.084 2.073 2.096 . 0 0 "[ ]" 1
31 1 24 LEU HA 3 16 THR MG 2.500 . 5.000 4.413 4.409 4.417 . 0 0 "[ ]" 1
32 1 24 LEU HA 3 17 ARG HA 4.000 . 6.000 3.246 3.180 3.313 . 0 0 "[ ]" 1
33 1 24 LEU HA 3 17 ARG QB 4.000 . 6.000 2.461 2.406 2.516 . 0 0 "[ ]" 1
34 1 24 LEU HA 3 17 ARG QD 2.500 . 5.000 2.725 2.725 2.725 . 0 0 "[ ]" 1
35 1 24 LEU HA 3 17 ARG QG 4.000 . 6.000 3.102 3.054 3.150 . 0 0 "[ ]" 1
36 1 24 LEU QB 1 25 LEU QD 4.000 . 7.000 3.113 3.108 3.118 . 0 0 "[ ]" 1
37 1 24 LEU QB 3 17 ARG QD 4.000 . 6.500 4.503 4.499 4.508 . 0 0 "[ ]" 1
38 1 24 LEU QD 1 25 LEU H 4.000 . 6.500 4.067 4.064 4.069 . 0 0 "[ ]" 1
39 1 24 LEU QD 1 25 LEU HG 2.500 . 5.000 3.969 3.962 3.975 . 0 0 "[ ]" 1
40 1 24 LEU QD 1 95 ILE MD 2.500 . 5.000 3.611 3.605 3.617 . 0 0 "[ ]" 1
41 1 24 LEU QD 1 95 ILE QG 2.500 . 5.000 4.054 4.048 4.060 . 0 0 "[ ]" 1
42 1 24 LEU QD 1 99 VAL QG 2.500 . 5.500 2.130 2.109 2.152 . 0 0 "[ ]" 1
43 1 24 LEU QD 2 10 HIS HA 3.000 . 6.500 4.571 4.429 4.713 . 0 0 "[ ]" 1
44 1 24 LEU QD 2 68 THR MG 2.500 . 5.500 3.049 3.048 3.050 . 0 0 "[ ]" 1
45 1 24 LEU QD 3 16 THR HA 4.000 . 6.500 4.406 4.389 4.422 . 0 0 "[ ]" 1
46 1 24 LEU QD 3 16 THR HB 2.500 . 3.800 3.059 3.001 3.117 . 0 0 "[ ]" 1
47 1 24 LEU QD 3 16 THR MG 2.500 . 3.200 1.941 1.939 1.943 . 0 0 "[ ]" 1
48 1 24 LEU QD 3 17 ARG HA 4.000 . 6.500 2.711 2.639 2.783 . 0 0 "[ ]" 1
49 1 24 LEU QD 3 17 ARG QB 4.000 . 6.500 2.271 2.218 2.323 . 0 0 "[ ]" 1
50 1 24 LEU QD 3 17 ARG QD 2.500 . 3.800 3.517 3.509 3.524 . 0 0 "[ ]" 1
51 1 24 LEU QD 3 17 ARG QG 4.000 . 6.500 3.726 3.716 3.737 . 0 0 "[ ]" 1
52 1 24 LEU QD 3 20 ALA MB 4.000 . 6.500 3.730 3.718 3.741 . 0 0 "[ ]" 1
53 1 24 LEU QD 3 47 LEU QD 4.000 . 6.500 4.392 4.372 4.411 . 0 0 "[ ]" 1
54 1 25 LEU HA 3 20 ALA MB 2.500 . 5.000 3.686 3.680 3.692 . 0 0 "[ ]" 1
55 1 25 LEU HA 3 24 LYS QE 4.000 . 6.500 4.398 4.397 4.400 . 0 0 "[ ]" 1
56 1 25 LEU QD 1 26 GLY H 2.500 . 5.000 4.393 4.386 4.401 . 0 0 "[ ]" 1
57 1 25 LEU QD 1 98 LEU HG 2.500 . 5.500 4.412 4.402 4.422 . 0 0 "[ ]" 1
58 1 25 LEU QD 1 99 VAL HA 2.500 . 3.800 2.022 2.020 2.024 . 0 0 "[ ]" 1
59 1 25 LEU QD 1 102 LEU QD 2.500 . 5.500 2.573 2.566 2.580 . 0 0 "[ ]" 1
60 1 25 LEU QD 1 103 MET QG 4.000 . 6.500 3.571 3.566 3.575 . 0 0 "[ ]" 1
61 1 25 LEU QD 3 16 THR MG 4.000 . 6.500 4.849 4.844 4.854 . 0 0 "[ ]" 1
62 1 25 LEU QD 3 20 ALA HA 4.000 . 6.500 3.769 3.768 3.771 . 0 0 "[ ]" 1
63 1 25 LEU QD 3 20 ALA MB 2.700 . 3.200 1.925 1.917 1.934 0.083 1 0 "[ ]" 1
64 1 25 LEU QD 3 24 LYS QE 4.000 . 6.500 2.951 2.925 2.977 . 0 0 "[ ]" 1
65 1 25 LEU QD 3 27 LYS QE 4.000 . 6.500 5.773 5.769 5.778 . 0 0 "[ ]" 1
66 1 26 GLY QA 1 27 GLU H 2.500 . 5.000 2.337 2.337 2.338 . 0 0 "[ ]" 1
67 1 28 GLN QB 1 29 GLU H 2.500 . 5.000 2.770 2.768 2.773 . 0 0 "[ ]" 1
68 1 28 GLN QB 1 29 GLU HA 2.500 . 5.000 4.265 4.258 4.272 . 0 0 "[ ]" 1
69 1 36 PHE QD 1 45 LEU QD 2.500 . 5.000 2.733 2.730 2.735 . 0 0 "[ ]" 1
70 1 37 VAL QG 2 23 MET ME 2.500 . 5.000 4.084 4.065 4.103 . 0 0 "[ ]" 1
71 1 38 PRO QB 1 38 PRO QD 2.500 . 3.300 2.806 2.795 2.818 . 0 0 "[ ]" 1
72 1 39 GLY QA 1 40 GLU H 4.000 . 6.500 2.859 2.856 2.862 . 0 0 "[ ]" 1
73 1 42 ALA MB 4 12 ASN HA 4.000 . 6.500 5.364 5.342 5.386 . 0 0 "[ ]" 1
74 1 42 ALA MB 4 12 ASN QB 2.500 . 5.000 4.534 4.517 4.551 . 0 0 "[ ]" 1
75 1 68 THR H 1 68 THR MG 2.500 . 5.000 2.850 2.837 2.864 . 0 0 "[ ]" 1
76 1 68 THR HA 1 68 THR MG 2.500 . 5.000 2.309 2.305 2.312 . 0 0 "[ ]" 1
77 1 68 THR HB 4 16 THR MG 4.000 . 6.500 3.470 3.464 3.477 . 0 0 "[ ]" 1
78 1 68 THR MG 1 69 TRP H 4.000 . 6.500 3.762 3.742 3.783 . 0 0 "[ ]" 1
79 1 68 THR MG 2 24 LEU QD 2.500 . 5.500 3.067 3.065 3.068 . 0 0 "[ ]" 1
80 1 68 THR MG 2 95 ILE HB 2.500 . 5.000 2.238 2.208 2.268 . 0 0 "[ ]" 1
81 1 68 THR MG 2 95 ILE MG 2.500 . 3.800 1.746 1.740 1.752 0.060 1 0 "[ ]" 1
82 1 68 THR MG 4 16 THR HA 4.000 . 6.500 5.691 5.657 5.724 . 0 0 "[ ]" 1
83 1 68 THR MG 4 16 THR HB 2.500 . 5.500 5.147 5.115 5.178 . 0 0 "[ ]" 1
84 1 68 THR MG 4 16 THR MG 2.700 . 3.200 3.017 2.973 3.062 . 0 0 "[ ]" 1
85 1 69 TRP HD1 1 70 GLY QA 4.000 . 6.500 2.731 2.713 2.750 . 0 0 "[ ]" 1
86 1 69 TRP HD1 4 51 GLN HA 2.500 . 5.000 3.925 3.875 3.974 . 0 0 "[ ]" 1
87 1 69 TRP HD1 4 51 GLN QB 4.000 . 6.000 2.860 2.859 2.861 . 0 0 "[ ]" 1
88 1 69 TRP HD1 4 52 THR HA 4.000 . 6.500 6.072 6.016 6.128 . 0 0 "[ ]" 1
89 1 69 TRP HD1 4 52 THR MG 4.000 . 6.500 6.235 6.155 6.315 . 0 0 "[ ]" 1
90 1 69 TRP HH2 2 129 LEU HA 4.000 . 6.500 2.340 2.311 2.368 . 0 0 "[ ]" 1
91 1 69 TRP HH2 2 129 LEU QD 4.000 . 6.500 2.142 2.111 2.172 . 0 0 "[ ]" 1
92 1 69 TRP HZ2 2 129 LEU QD 4.000 . 6.500 3.298 3.289 3.308 . 0 0 "[ ]" 1
93 1 69 TRP HZ3 2 127 LYS QG 4.000 . 6.500 5.084 5.046 5.122 . 0 0 "[ ]" 1
94 1 95 ILE HB 2 68 THR MG 2.500 . 5.000 2.207 2.178 2.236 . 0 0 "[ ]" 1
95 1 95 ILE MG 2 68 THR MG 2.500 . 3.800 1.878 1.869 1.888 . 0 0 "[ ]" 1
96 1 99 VAL H 1 99 VAL HB 4.000 . 6.500 2.368 2.360 2.376 . 0 0 "[ ]" 1
97 1 99 VAL H 1 99 VAL QG 2.500 . 5.000 2.260 2.225 2.296 . 0 0 "[ ]" 1
98 1 99 VAL QG 1 100 GLU H 2.500 . 3.800 2.976 2.972 2.979 . 0 0 "[ ]" 1
99 1 103 MET H 1 103 MET ME 2.500 . 5.000 3.716 3.661 3.770 . 0 0 "[ ]" 1
100 1 103 MET H 1 103 MET QG 2.500 . 5.000 3.946 3.931 3.962 . 0 0 "[ ]" 1
101 1 103 MET HA 3 20 ALA MB 4.000 . 7.500 5.982 5.976 5.989 . 0 0 "[ ]" 1
102 1 103 MET HA 3 24 LYS QE 4.000 . 6.500 3.961 3.953 3.968 . 0 0 "[ ]" 1
103 1 103 MET QB 3 23 VAL HB 4.000 . 6.500 5.040 5.032 5.047 . 0 0 "[ ]" 1
104 1 103 MET ME 1 103 MET QG 2.500 . 3.800 2.632 2.541 2.722 . 0 0 "[ ]" 1
105 1 103 MET ME 3 16 THR MG 4.000 . 7.000 5.854 5.832 5.876 . 0 0 "[ ]" 1
106 1 103 MET ME 3 19 ALA MB 4.000 . 6.500 5.139 5.109 5.169 . 0 0 "[ ]" 1
107 1 103 MET ME 3 20 ALA HA 4.000 . 6.500 2.878 2.832 2.925 . 0 0 "[ ]" 1
108 1 103 MET ME 3 20 ALA MB 2.500 . 3.300 3.002 2.971 3.034 . 0 0 "[ ]" 1
109 1 103 MET ME 3 23 VAL HA 4.000 . 6.500 5.157 5.029 5.285 . 0 0 "[ ]" 1
110 1 103 MET ME 3 23 VAL HB 2.500 . 5.000 2.850 2.779 2.920 . 0 0 "[ ]" 1
111 1 103 MET ME 3 23 VAL QG 2.500 . 3.300 2.343 2.198 2.489 . 0 0 "[ ]" 1
112 1 103 MET ME 3 24 LYS HA 4.000 . 6.500 4.925 4.868 4.983 . 0 0 "[ ]" 1
113 1 103 MET ME 3 24 LYS QB 4.000 . 6.500 4.507 4.501 4.513 . 0 0 "[ ]" 1
114 1 103 MET ME 3 24 LYS QD 4.000 . 6.500 6.461 6.448 6.473 . 0 0 "[ ]" 1
115 1 103 MET ME 3 24 LYS QE 4.000 . 6.500 5.491 5.469 5.512 . 0 0 "[ ]" 1
116 1 103 MET ME 3 24 LYS QG 4.000 . 6.500 5.467 5.460 5.474 . 0 0 "[ ]" 1
117 1 103 MET ME 3 45 LYS HA 4.000 . 6.500 5.852 5.755 5.948 . 0 0 "[ ]" 1
118 1 103 MET ME 3 46 SER HA 4.000 . 6.500 4.799 4.756 4.843 . 0 0 "[ ]" 1
119 1 103 MET ME 3 47 LEU HA 4.000 . 6.500 4.377 4.333 4.420 . 0 0 "[ ]" 1
120 1 103 MET ME 3 47 LEU QD 2.500 . 3.300 2.508 2.507 2.509 . 0 0 "[ ]" 1
121 1 104 ALA HA 3 27 LYS QE 4.000 . 6.500 3.765 3.706 3.823 . 0 0 "[ ]" 1
122 1 120 GLU H 1 120 GLU QB 2.500 . 5.000 2.235 2.225 2.244 . 0 0 "[ ]" 1
123 1 120 GLU H 1 120 GLU QG 2.500 . 5.000 3.939 3.937 3.942 . 0 0 "[ ]" 1
124 1 120 GLU HA 1 120 GLU QG 2.500 . 3.800 2.349 2.344 2.355 . 0 0 "[ ]" 1
125 1 120 GLU QB 1 121 THR H 4.000 . 6.500 2.539 2.517 2.561 . 0 0 "[ ]" 1
126 1 120 GLU QG 1 121 THR H 4.000 . 6.500 3.536 3.530 3.541 . 0 0 "[ ]" 1
127 1 124 GLU H 1 124 GLU QG 2.500 . 3.800 2.368 2.332 2.404 . 0 0 "[ ]" 1
128 1 127 LYS H 1 127 LYS QG 4.000 . 6.500 3.589 3.548 3.631 . 0 0 "[ ]" 1
129 1 127 LYS HA 1 127 LYS QG 2.500 . 5.000 2.166 2.124 2.208 . 0 0 "[ ]" 1
130 1 127 LYS QB 1 127 LYS QD 2.500 . 5.000 2.771 2.765 2.777 . 0 0 "[ ]" 1
131 1 127 LYS QB 1 127 LYS QE 2.500 . 5.000 1.842 1.801 1.883 . 0 0 "[ ]" 1
132 1 127 LYS QB 1 128 ALA H 4.000 . 6.500 3.087 3.080 3.095 . 0 0 "[ ]" 1
133 1 127 LYS QG 1 128 ALA H 2.500 . 5.000 3.701 3.642 3.759 . 0 0 "[ ]" 1
134 1 127 LYS QG 2 69 TRP HZ3 4.000 . 6.500 5.092 5.055 5.130 . 0 0 "[ ]" 1
135 1 129 LEU HA 2 69 TRP HH2 4.000 . 6.500 2.323 2.295 2.351 . 0 0 "[ ]" 1
136 1 129 LEU QD 2 69 TRP HH2 4.000 . 6.500 2.362 2.337 2.387 . 0 0 "[ ]" 1
137 1 129 LEU QD 2 69 TRP HZ2 4.000 . 6.500 3.314 3.305 3.323 . 0 0 "[ ]" 1
138 2 10 HIS HE1 3 16 THR HB 2.500 . 4.000 3.153 2.766 3.540 . 0 0 "[ ]" 1
139 2 10 HIS HE1 3 16 THR MG 2.500 . 5.500 3.424 3.089 3.759 . 0 0 "[ ]" 1
140 2 12 TRP HZ2 2 37 VAL QG 2.500 . 5.000 2.335 2.335 2.335 . 0 0 "[ ]" 1
141 2 20 THR HA 2 23 MET ME 4.000 . 6.000 5.299 5.293 5.304 . 0 0 "[ ]" 1
142 2 20 THR MG 2 24 LEU QD 2.500 . 5.500 2.587 2.552 2.623 . 0 0 "[ ]" 1
143 2 21 ALA HA 4 16 THR MG 4.000 . 6.500 5.830 5.800 5.861 . 0 0 "[ ]" 1
144 2 22 GLU HA 2 25 LEU QD 4.000 . 6.500 4.280 4.277 4.284 . 0 0 "[ ]" 1
145 2 23 MET H 2 23 MET QG 2.500 . 5.000 3.972 3.966 3.977 . 0 0 "[ ]" 1
146 2 23 MET HA 2 23 MET QG 2.500 . 5.000 2.319 2.307 2.330 . 0 0 "[ ]" 1
147 2 23 MET QB 2 23 MET ME 2.500 . 5.500 3.354 3.354 3.354 . 0 0 "[ ]" 1
148 2 23 MET ME 2 23 MET QG 2.500 . 5.000 2.128 2.124 2.132 . 0 0 "[ ]" 1
149 2 23 MET ME 4 16 THR MG 4.000 . 7.000 5.775 5.733 5.816 . 0 0 "[ ]" 1
150 2 23 MET ME 4 17 ARG QD 4.000 . 5.500 4.568 4.565 4.571 . 0 0 "[ ]" 1
151 2 23 MET QG 4 17 ARG QD 4.000 . 6.000 3.777 3.766 3.788 . 0 0 "[ ]" 1
152 2 24 LEU H 2 24 LEU QD 2.500 . 3.800 3.037 3.025 3.049 . 0 0 "[ ]" 1
153 2 24 LEU HA 2 24 LEU QD 2.500 . 3.300 2.080 2.067 2.093 . 0 0 "[ ]" 1
154 2 24 LEU HA 4 16 THR MG 2.500 . 5.000 4.410 4.408 4.413 . 0 0 "[ ]" 1
155 2 24 LEU HA 4 17 ARG HA 4.000 . 6.000 3.245 3.180 3.310 . 0 0 "[ ]" 1
156 2 24 LEU HA 4 17 ARG QB 4.000 . 6.000 2.460 2.403 2.517 . 0 0 "[ ]" 1
157 2 24 LEU HA 4 17 ARG QD 2.500 . 5.000 2.727 2.727 2.727 . 0 0 "[ ]" 1
158 2 24 LEU HA 4 17 ARG QG 4.000 . 6.000 3.104 3.057 3.150 . 0 0 "[ ]" 1
159 2 24 LEU QB 2 25 LEU QD 4.000 . 7.000 3.115 3.109 3.122 . 0 0 "[ ]" 1
160 2 24 LEU QB 4 17 ARG QD 4.000 . 6.500 4.504 4.500 4.509 . 0 0 "[ ]" 1
161 2 24 LEU QD 2 25 LEU H 4.000 . 6.500 4.065 4.062 4.068 . 0 0 "[ ]" 1
162 2 24 LEU QD 2 25 LEU HG 2.500 . 5.000 3.969 3.962 3.977 . 0 0 "[ ]" 1
163 2 24 LEU QD 2 95 ILE MD 2.500 . 5.000 3.576 3.566 3.586 . 0 0 "[ ]" 1
164 2 24 LEU QD 2 95 ILE QG 2.500 . 5.000 4.061 4.056 4.067 . 0 0 "[ ]" 1
165 2 24 LEU QD 2 99 VAL QG 2.500 . 5.500 2.135 2.114 2.155 . 0 0 "[ ]" 1
166 2 24 LEU QD 4 16 THR HA 4.000 . 6.500 4.408 4.390 4.425 . 0 0 "[ ]" 1
167 2 24 LEU QD 4 16 THR HB 2.500 . 3.800 3.061 3.003 3.119 . 0 0 "[ ]" 1
168 2 24 LEU QD 4 16 THR MG 2.500 . 3.200 1.942 1.941 1.944 . 0 0 "[ ]" 1
169 2 24 LEU QD 4 17 ARG HA 4.000 . 6.500 2.711 2.640 2.783 . 0 0 "[ ]" 1
170 2 24 LEU QD 4 17 ARG QB 4.000 . 6.500 2.270 2.218 2.323 . 0 0 "[ ]" 1
171 2 24 LEU QD 4 17 ARG QD 2.500 . 3.800 3.516 3.509 3.523 . 0 0 "[ ]" 1
172 2 24 LEU QD 4 17 ARG QG 4.000 . 6.500 3.726 3.716 3.736 . 0 0 "[ ]" 1
173 2 24 LEU QD 4 20 ALA MB 4.000 . 6.500 3.731 3.720 3.742 . 0 0 "[ ]" 1
174 2 24 LEU QD 4 47 LEU QD 4.000 . 6.500 4.393 4.373 4.412 . 0 0 "[ ]" 1
175 2 25 LEU HA 4 20 ALA MB 2.500 . 5.000 3.694 3.692 3.696 . 0 0 "[ ]" 1
176 2 25 LEU HA 4 24 LYS QE 4.000 . 6.500 4.402 4.401 4.404 . 0 0 "[ ]" 1
177 2 25 LEU QD 2 26 GLY H 2.500 . 5.000 4.395 4.387 4.402 . 0 0 "[ ]" 1
178 2 25 LEU QD 2 98 LEU HG 2.500 . 5.500 4.414 4.405 4.424 . 0 0 "[ ]" 1
179 2 25 LEU QD 2 99 VAL HA 2.500 . 3.800 2.024 2.022 2.026 . 0 0 "[ ]" 1
180 2 25 LEU QD 2 102 LEU QD 2.500 . 5.500 2.393 2.385 2.401 . 0 0 "[ ]" 1
181 2 25 LEU QD 2 103 MET QG 4.000 . 6.500 3.570 3.566 3.575 . 0 0 "[ ]" 1
182 2 25 LEU QD 4 16 THR MG 4.000 . 6.500 4.851 4.847 4.854 . 0 0 "[ ]" 1
183 2 25 LEU QD 4 20 ALA HA 4.000 . 6.500 3.772 3.771 3.773 . 0 0 "[ ]" 1
184 2 25 LEU QD 4 20 ALA MB 2.700 . 3.200 1.928 1.919 1.936 0.081 1 0 "[ ]" 1
185 2 25 LEU QD 4 24 LYS QE 4.000 . 6.500 2.950 2.924 2.976 . 0 0 "[ ]" 1
186 2 25 LEU QD 4 27 LYS QE 4.000 . 6.500 5.774 5.770 5.779 . 0 0 "[ ]" 1
187 2 26 GLY QA 2 27 GLU H 2.500 . 5.000 2.337 2.336 2.337 . 0 0 "[ ]" 1
188 2 28 GLN QB 2 29 GLU H 2.500 . 5.000 2.769 2.767 2.771 . 0 0 "[ ]" 1
189 2 28 GLN QB 2 29 GLU HA 2.500 . 5.000 4.267 4.260 4.274 . 0 0 "[ ]" 1
190 2 36 PHE QD 2 45 LEU QD 2.500 . 5.000 2.784 2.780 2.788 . 0 0 "[ ]" 1
191 2 38 PRO QB 2 38 PRO QD 2.500 . 3.300 2.839 2.829 2.849 . 0 0 "[ ]" 1
192 2 39 GLY QA 2 40 GLU H 4.000 . 6.500 2.860 2.857 2.863 . 0 0 "[ ]" 1
193 2 42 ALA MB 3 12 ASN HA 4.000 . 6.500 5.356 5.334 5.378 . 0 0 "[ ]" 1
194 2 42 ALA MB 3 12 ASN QB 2.500 . 5.000 4.528 4.511 4.545 . 0 0 "[ ]" 1
195 2 68 THR H 2 68 THR MG 2.500 . 5.000 2.903 2.886 2.919 . 0 0 "[ ]" 1
196 2 68 THR HA 2 68 THR MG 2.500 . 5.000 2.340 2.336 2.344 . 0 0 "[ ]" 1
197 2 68 THR HB 3 16 THR MG 4.000 . 6.500 3.454 3.444 3.464 . 0 0 "[ ]" 1
198 2 68 THR MG 2 69 TRP H 4.000 . 6.500 3.798 3.780 3.817 . 0 0 "[ ]" 1
199 2 68 THR MG 3 16 THR HA 4.000 . 6.500 5.712 5.680 5.745 . 0 0 "[ ]" 1
200 2 68 THR MG 3 16 THR HB 2.500 . 5.500 5.170 5.137 5.204 . 0 0 "[ ]" 1
201 2 68 THR MG 3 16 THR MG 2.700 . 3.200 3.031 2.986 3.075 . 0 0 "[ ]" 1
202 2 69 TRP HD1 2 70 GLY QA 4.000 . 6.500 2.731 2.712 2.750 . 0 0 "[ ]" 1
203 2 69 TRP HD1 3 51 GLN HA 2.500 . 5.000 3.919 3.869 3.968 . 0 0 "[ ]" 1
204 2 69 TRP HD1 3 51 GLN QB 4.000 . 6.000 2.853 2.852 2.854 . 0 0 "[ ]" 1
205 2 69 TRP HD1 3 52 THR HA 4.000 . 6.500 6.063 6.007 6.118 . 0 0 "[ ]" 1
206 2 69 TRP HD1 3 52 THR MG 4.000 . 6.500 6.227 6.147 6.308 . 0 0 "[ ]" 1
207 2 99 VAL H 2 99 VAL HB 4.000 . 6.500 2.372 2.364 2.380 . 0 0 "[ ]" 1
208 2 99 VAL H 2 99 VAL QG 2.500 . 5.000 2.252 2.218 2.287 . 0 0 "[ ]" 1
209 2 99 VAL QG 2 100 GLU H 2.500 . 3.800 2.977 2.975 2.980 . 0 0 "[ ]" 1
210 2 103 MET H 2 103 MET ME 2.500 . 5.000 3.717 3.662 3.772 . 0 0 "[ ]" 1
211 2 103 MET H 2 103 MET QG 2.500 . 5.000 3.947 3.932 3.962 . 0 0 "[ ]" 1
212 2 103 MET HA 4 20 ALA MB 4.000 . 7.500 5.984 5.976 5.991 . 0 0 "[ ]" 1
213 2 103 MET HA 4 24 LYS QE 4.000 . 6.500 3.958 3.949 3.968 . 0 0 "[ ]" 1
214 2 103 MET QB 4 23 VAL HB 4.000 . 6.500 5.042 5.035 5.049 . 0 0 "[ ]" 1
215 2 103 MET ME 2 103 MET QG 2.500 . 3.800 2.631 2.541 2.722 . 0 0 "[ ]" 1
216 2 103 MET ME 4 16 THR MG 4.000 . 7.000 5.854 5.832 5.875 . 0 0 "[ ]" 1
217 2 103 MET ME 4 19 ALA MB 4.000 . 6.500 5.141 5.111 5.171 . 0 0 "[ ]" 1
218 2 103 MET ME 4 20 ALA HA 4.000 . 6.500 2.879 2.833 2.926 . 0 0 "[ ]" 1
219 2 103 MET ME 4 20 ALA MB 2.500 . 3.300 3.001 2.969 3.033 . 0 0 "[ ]" 1
220 2 103 MET ME 4 23 VAL HA 4.000 . 6.500 5.158 5.031 5.285 . 0 0 "[ ]" 1
221 2 103 MET ME 4 23 VAL HB 2.500 . 5.000 2.850 2.780 2.920 . 0 0 "[ ]" 1
222 2 103 MET ME 4 23 VAL QG 2.500 . 3.300 2.344 2.199 2.490 . 0 0 "[ ]" 1
223 2 103 MET ME 4 24 LYS HA 4.000 . 6.500 4.925 4.869 4.981 . 0 0 "[ ]" 1
224 2 103 MET ME 4 24 LYS QB 4.000 . 6.500 4.506 4.502 4.511 . 0 0 "[ ]" 1
225 2 103 MET ME 4 24 LYS QD 4.000 . 6.500 6.459 6.446 6.472 . 0 0 "[ ]" 1
226 2 103 MET ME 4 24 LYS QE 4.000 . 6.500 5.488 5.466 5.510 . 0 0 "[ ]" 1
227 2 103 MET ME 4 24 LYS QG 4.000 . 6.500 5.465 5.457 5.472 . 0 0 "[ ]" 1
228 2 103 MET ME 4 45 LYS HA 4.000 . 6.500 5.854 5.758 5.950 . 0 0 "[ ]" 1
229 2 103 MET ME 4 46 SER HA 4.000 . 6.500 4.801 4.758 4.845 . 0 0 "[ ]" 1
230 2 103 MET ME 4 47 LEU HA 4.000 . 6.500 4.381 4.338 4.425 . 0 0 "[ ]" 1
231 2 103 MET ME 4 47 LEU QD 2.500 . 3.300 2.510 2.510 2.511 . 0 0 "[ ]" 1
232 2 104 ALA HA 4 27 LYS QE 4.000 . 6.500 3.774 3.716 3.832 . 0 0 "[ ]" 1
233 2 120 GLU H 2 120 GLU QB 2.500 . 5.000 2.236 2.226 2.246 . 0 0 "[ ]" 1
234 2 120 GLU H 2 120 GLU QG 2.500 . 5.000 3.940 3.938 3.942 . 0 0 "[ ]" 1
235 2 120 GLU HA 2 120 GLU QG 2.500 . 3.800 2.348 2.342 2.354 . 0 0 "[ ]" 1
236 2 120 GLU QB 2 121 THR H 4.000 . 6.500 2.539 2.516 2.561 . 0 0 "[ ]" 1
237 2 120 GLU QG 2 121 THR H 4.000 . 6.500 3.535 3.529 3.541 . 0 0 "[ ]" 1
238 2 124 GLU H 2 124 GLU QG 2.500 . 3.800 2.365 2.330 2.400 . 0 0 "[ ]" 1
239 2 127 LYS H 2 127 LYS QG 4.000 . 6.500 3.587 3.546 3.627 . 0 0 "[ ]" 1
240 2 127 LYS HA 2 127 LYS QG 2.500 . 5.000 2.162 2.121 2.204 . 0 0 "[ ]" 1
241 2 127 LYS QB 2 127 LYS QD 2.500 . 5.000 2.770 2.763 2.777 . 0 0 "[ ]" 1
242 2 127 LYS QB 2 127 LYS QE 2.500 . 5.000 1.841 1.800 1.882 0.000 1 0 "[ ]" 1
243 2 127 LYS QB 2 128 ALA H 4.000 . 6.500 3.088 3.080 3.096 . 0 0 "[ ]" 1
244 2 127 LYS QG 2 128 ALA H 2.500 . 5.000 3.697 3.637 3.757 . 0 0 "[ ]" 1
245 3 6 VAL QG 3 7 THR H 2.500 . 4.300 2.091 2.091 2.091 . 0 0 "[ ]" 1
246 3 12 ASN H 3 12 ASN QB 2.500 . 5.000 2.372 2.347 2.396 . 0 0 "[ ]" 1
247 3 12 ASN HA 3 13 GLY H 2.500 . 5.000 3.055 3.027 3.084 . 0 0 "[ ]" 1
248 3 12 ASN QB 3 12 ASN QD 2.500 . 5.000 2.295 2.290 2.299 . 0 0 "[ ]" 1
249 3 16 THR HA 3 16 THR MG 2.500 . 4.300 2.528 2.456 2.600 . 0 0 "[ ]" 1
250 3 16 THR HB 3 17 ARG QB 2.500 . 5.000 4.328 4.324 4.332 . 0 0 "[ ]" 1
251 3 16 THR MG 3 20 ALA MB 2.500 . 5.000 3.452 3.447 3.458 . 0 0 "[ ]" 1
252 3 17 ARG H 3 17 ARG QD 2.500 . 5.000 4.909 4.907 4.911 . 0 0 "[ ]" 1
253 3 17 ARG QB 3 17 ARG QD 2.500 . 4.300 2.301 2.296 2.307 . 0 0 "[ ]" 1
254 3 17 ARG QB 3 18 PRO QB 2.500 . 5.000 4.641 4.603 4.680 . 0 0 "[ ]" 1
255 3 20 ALA H 3 20 ALA MB 2.500 . 3.200 2.207 2.205 2.208 . 0 0 "[ ]" 1
256 3 20 ALA HA 3 23 VAL QG 2.500 . 3.800 2.898 2.790 3.006 . 0 0 "[ ]" 1
257 3 20 ALA HA 3 47 LEU QD 2.500 . 3.800 2.805 2.796 2.814 . 0 0 "[ ]" 1
258 3 20 ALA MB 3 21 GLN H 2.500 . 3.800 2.535 2.514 2.557 . 0 0 "[ ]" 1
259 3 22 PHE QD 3 23 VAL QG 2.500 . 3.800 2.494 2.433 2.555 . 0 0 "[ ]" 1
260 3 22 PHE QD 3 50 LEU QD 2.500 . 3.800 2.736 2.736 2.736 . 0 0 "[ ]" 1
261 3 23 VAL H 3 23 VAL QG 2.500 . 3.800 2.353 2.291 2.415 . 0 0 "[ ]" 1
262 3 23 VAL HA 3 23 VAL QG 2.500 . 3.800 2.094 2.087 2.100 . 0 0 "[ ]" 1
263 3 23 VAL HA 3 26 ALA MB 2.500 . 3.800 2.466 2.410 2.521 . 0 0 "[ ]" 1
264 3 23 VAL HB 3 24 LYS H 2.500 . 5.000 2.659 2.569 2.750 . 0 0 "[ ]" 1
265 3 23 VAL QG 3 24 LYS H 2.500 . 3.800 3.160 3.120 3.199 . 0 0 "[ ]" 1
266 3 23 VAL QG 3 24 LYS QG 2.500 . 5.000 4.768 4.731 4.805 . 0 0 "[ ]" 1
267 3 23 VAL QG 3 27 LYS QD 2.500 . 5.500 3.024 2.994 3.054 . 0 0 "[ ]" 1
268 3 23 VAL QG 3 45 LYS HA 2.500 . 3.800 2.371 2.290 2.452 . 0 0 "[ ]" 1
269 3 23 VAL QG 3 46 SER HA 2.500 . 3.800 3.254 3.183 3.325 . 0 0 "[ ]" 1
270 3 23 VAL QG 3 47 LEU HA 2.500 . 3.800 2.523 2.519 2.527 . 0 0 "[ ]" 1
271 3 24 LYS H 3 24 LYS QD 2.500 . 5.000 4.535 4.506 4.564 . 0 0 "[ ]" 1
272 3 24 LYS H 3 24 LYS QG 2.500 . 5.000 3.965 3.958 3.972 . 0 0 "[ ]" 1
273 3 24 LYS HA 3 24 LYS QD 2.500 . 5.000 4.164 4.152 4.176 . 0 0 "[ ]" 1
274 3 24 LYS HA 3 24 LYS QG 2.500 . 5.000 2.414 2.413 2.415 . 0 0 "[ ]" 1
275 3 24 LYS HA 3 27 LYS QD 2.500 . 5.000 2.836 2.809 2.863 . 0 0 "[ ]" 1
276 3 24 LYS QE 3 24 LYS QG 2.500 . 3.800 2.117 2.095 2.139 . 0 0 "[ ]" 1
277 3 46 SER HA 3 47 LEU H 2.500 . 5.000 2.031 2.005 2.058 . 0 0 "[ ]" 1
278 3 46 SER QB 3 47 LEU H 2.500 . 5.000 3.849 3.835 3.863 . 0 0 "[ ]" 1
279 3 49 LYS H 3 49 LYS QE 4.000 . 6.500 4.191 4.171 4.211 . 0 0 "[ ]" 1
280 3 51 GLN H 3 51 GLN QB 2.500 . 5.000 2.392 2.386 2.399 . 0 0 "[ ]" 1
281 3 52 THR H 3 52 THR HB 2.500 . 5.000 3.691 3.651 3.730 . 0 0 "[ ]" 1
282 3 52 THR H 3 52 THR MG 2.500 . 3.800 2.414 2.391 2.437 . 0 0 "[ ]" 1
283 3 52 THR HA 3 52 THR MG 2.500 . 3.800 2.472 2.447 2.497 . 0 0 "[ ]" 1
284 4 6 VAL QG 4 7 THR H 2.500 . 4.300 2.091 2.091 2.091 . 0 0 "[ ]" 1
285 4 12 ASN H 4 12 ASN QB 2.500 . 5.000 2.372 2.348 2.397 . 0 0 "[ ]" 1
286 4 12 ASN HA 4 13 GLY H 2.500 . 5.000 3.057 3.028 3.086 . 0 0 "[ ]" 1
287 4 12 ASN QB 4 12 ASN QD 2.500 . 5.000 2.295 2.291 2.299 . 0 0 "[ ]" 1
288 4 16 THR HA 4 16 THR MG 2.500 . 4.300 2.529 2.457 2.600 . 0 0 "[ ]" 1
289 4 16 THR HB 4 17 ARG QB 2.500 . 5.000 4.329 4.324 4.333 . 0 0 "[ ]" 1
290 4 16 THR MG 4 20 ALA MB 2.500 . 5.000 3.453 3.446 3.459 . 0 0 "[ ]" 1
291 4 17 ARG H 4 17 ARG QD 2.500 . 5.000 4.909 4.908 4.910 . 0 0 "[ ]" 1
292 4 17 ARG QB 4 17 ARG QD 2.500 . 4.300 2.301 2.295 2.307 . 0 0 "[ ]" 1
293 4 17 ARG QB 4 18 PRO QB 2.500 . 5.000 4.642 4.604 4.680 . 0 0 "[ ]" 1
294 4 20 ALA H 4 20 ALA MB 2.500 . 3.200 2.207 2.206 2.209 . 0 0 "[ ]" 1
295 4 20 ALA HA 4 23 VAL QG 2.500 . 3.800 2.898 2.791 3.006 . 0 0 "[ ]" 1
296 4 20 ALA HA 4 47 LEU QD 2.500 . 3.800 2.805 2.796 2.814 . 0 0 "[ ]" 1
297 4 20 ALA MB 4 21 GLN H 2.500 . 3.800 2.536 2.515 2.558 . 0 0 "[ ]" 1
298 4 22 PHE QD 4 23 VAL QG 2.500 . 3.800 2.494 2.433 2.556 . 0 0 "[ ]" 1
299 4 22 PHE QD 4 50 LEU QD 2.500 . 3.800 2.737 2.737 2.737 . 0 0 "[ ]" 1
300 4 23 VAL H 4 23 VAL QG 2.500 . 3.800 2.353 2.291 2.415 . 0 0 "[ ]" 1
301 4 23 VAL HA 4 23 VAL QG 2.500 . 3.800 2.094 2.087 2.101 . 0 0 "[ ]" 1
302 4 23 VAL HA 4 26 ALA MB 2.500 . 3.800 2.466 2.411 2.521 . 0 0 "[ ]" 1
303 4 23 VAL HB 4 24 LYS H 2.500 . 5.000 2.659 2.569 2.750 . 0 0 "[ ]" 1
304 4 23 VAL QG 4 24 LYS H 2.500 . 3.800 3.160 3.121 3.200 . 0 0 "[ ]" 1
305 4 23 VAL QG 4 24 LYS QG 2.500 . 5.000 4.768 4.731 4.805 . 0 0 "[ ]" 1
306 4 23 VAL QG 4 27 LYS QD 2.500 . 5.500 3.024 2.994 3.054 . 0 0 "[ ]" 1
307 4 23 VAL QG 4 45 LYS HA 2.500 . 3.800 2.372 2.291 2.453 . 0 0 "[ ]" 1
308 4 23 VAL QG 4 46 SER HA 2.500 . 3.800 3.253 3.182 3.324 . 0 0 "[ ]" 1
309 4 23 VAL QG 4 47 LEU HA 2.500 . 3.800 2.524 2.521 2.528 . 0 0 "[ ]" 1
310 4 24 LYS H 4 24 LYS QD 2.500 . 5.000 4.535 4.506 4.564 . 0 0 "[ ]" 1
311 4 24 LYS H 4 24 LYS QG 2.500 . 5.000 3.966 3.959 3.972 . 0 0 "[ ]" 1
312 4 24 LYS HA 4 24 LYS QD 2.500 . 5.000 4.163 4.151 4.175 . 0 0 "[ ]" 1
313 4 24 LYS HA 4 24 LYS QG 2.500 . 5.000 2.413 2.412 2.414 . 0 0 "[ ]" 1
314 4 24 LYS HA 4 27 LYS QD 2.500 . 5.000 2.837 2.810 2.864 . 0 0 "[ ]" 1
315 4 24 LYS QE 4 24 LYS QG 2.500 . 3.800 2.116 2.095 2.138 . 0 0 "[ ]" 1
316 4 46 SER HA 4 47 LEU H 2.500 . 5.000 2.031 2.005 2.058 . 0 0 "[ ]" 1
317 4 46 SER QB 4 47 LEU H 2.500 . 5.000 3.849 3.836 3.863 . 0 0 "[ ]" 1
318 4 49 LYS H 4 49 LYS QE 4.000 . 6.500 4.191 4.172 4.211 . 0 0 "[ ]" 1
319 4 51 GLN H 4 51 GLN QB 2.500 . 5.000 2.392 2.385 2.398 . 0 0 "[ ]" 1
320 4 52 THR H 4 52 THR HB 2.500 . 5.000 3.691 3.651 3.730 . 0 0 "[ ]" 1
321 4 52 THR H 4 52 THR MG 2.500 . 3.800 2.414 2.392 2.437 . 0 0 "[ ]" 1
322 4 52 THR HA 4 52 THR MG 2.500 . 3.800 2.472 2.447 2.497 . 0 0 "[ ]" 1
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