NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566792 |
2mdg   |
19486 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mdg
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 374
_Distance_constraint_stats_list.Viol_count 846
_Distance_constraint_stats_list.Viol_total 2216.499
_Distance_constraint_stats_list.Viol_max 0.566
_Distance_constraint_stats_list.Viol_rms 0.0526
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.1310
_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 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 SER 4.427 0.449 13 0 "[ . 1 . 2]"
1 4 HIS 5.752 0.449 13 0 "[ . 1 . 2]"
1 5 LYS 1.176 0.225 5 0 "[ . 1 . 2]"
1 6 CYS 3.697 0.255 13 0 "[ . 1 . 2]"
1 7 ASN 0.026 0.026 1 0 "[ . 1 . 2]"
1 8 VAL 4.089 0.234 7 0 "[ . 1 . 2]"
1 9 CYS 9.038 0.360 13 0 "[ . 1 . 2]"
1 10 SER 5.968 0.360 13 0 "[ . 1 . 2]"
1 11 ARG 5.393 0.566 20 1 "[ . 1 . +]"
1 12 THR 1.680 0.271 1 0 "[ . 1 . 2]"
1 13 PHE 5.291 0.337 1 0 "[ . 1 . 2]"
1 15 SER 0.554 0.199 20 0 "[ . 1 . 2]"
1 16 GLU 0.435 0.199 20 0 "[ . 1 . 2]"
1 17 ASN 0.170 0.075 13 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 8.926 0.337 1 0 "[ . 1 . 2]"
1 20 ARG 8.080 0.456 2 0 "[ . 1 . 2]"
1 21 GLU 2.452 0.162 15 0 "[ . 1 . 2]"
1 22 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LEU 5.952 0.316 19 0 "[ . 1 . 2]"
1 24 GLN 5.472 0.274 17 0 "[ . 1 . 2]"
1 25 THR 3.817 0.513 15 1 "[ . 1 + 2]"
1 26 HIS 0.683 0.110 5 0 "[ . 1 . 2]"
1 27 ARG 0.244 0.057 14 0 "[ . 1 . 2]"
1 28 GLY 0.852 0.204 14 0 "[ . 1 . 2]"
1 29 PRO 0.629 0.204 14 0 "[ . 1 . 2]"
1 30 ALA 0.069 0.069 15 0 "[ . 1 . 2]"
1 31 LYS 0.150 0.080 16 0 "[ . 1 . 2]"
1 32 HIS 0.125 0.080 16 0 "[ . 1 . 2]"
1 33 TYR 1.547 0.274 14 0 "[ . 1 . 2]"
1 34 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 11.948 0.419 4 0 "[ . 1 . 2]"
1 36 PRO 0.104 0.065 4 0 "[ . 1 . 2]"
1 37 ILE 9.453 0.318 6 0 "[ . 1 . 2]"
1 38 CYS 5.610 0.320 6 0 "[ . 1 . 2]"
1 39 GLY 9.340 0.419 4 0 "[ . 1 . 2]"
1 40 GLU 8.143 0.316 20 0 "[ . 1 . 2]"
1 41 ARG 0.483 0.141 5 0 "[ . 1 . 2]"
1 42 PHE 2.272 0.195 19 0 "[ . 1 . 2]"
1 43 PRO 1.889 0.282 1 0 "[ . 1 . 2]"
1 44 SER 6.473 0.282 1 0 "[ . 1 . 2]"
1 45 LEU 4.592 0.217 3 0 "[ . 1 . 2]"
1 46 LEU 0.305 0.116 1 0 "[ . 1 . 2]"
1 47 THR 1.325 0.165 7 0 "[ . 1 . 2]"
1 48 LEU 6.421 0.367 15 0 "[ . 1 . 2]"
1 49 THR 1.507 0.150 3 0 "[ . 1 . 2]"
1 50 GLU 3.457 0.389 10 0 "[ . 1 . 2]"
1 51 HIS 1.160 0.189 16 0 "[ . 1 . 2]"
1 52 LYS 1.115 0.154 10 0 "[ . 1 . 2]"
1 53 VAL 3.373 0.166 10 0 "[ . 1 . 2]"
1 54 THR 0.618 0.534 19 1 "[ . 1 . +2]"
1 55 HIS 2.302 0.191 20 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 2 GLY QA 1 3 SER H 3.000 . 3.500 2.296 2.131 2.748 . 0 0 "[ . 1 . 2]" 1
2 1 3 SER H 1 4 HIS H 3.000 . 3.500 3.721 3.511 3.949 0.449 13 0 "[ . 1 . 2]" 1
3 1 3 SER HA 1 3 SER QB 2.000 . 2.700 2.343 2.196 2.411 . 0 0 "[ . 1 . 2]" 1
4 1 3 SER HA 1 4 HIS H 3.000 . 3.500 2.224 2.073 2.329 . 0 0 "[ . 1 . 2]" 1
5 1 4 HIS H 1 4 HIS HB2 3.000 . 3.500 2.636 2.219 3.740 0.240 17 0 "[ . 1 . 2]" 1
6 1 4 HIS HA 1 4 HIS HB3 3.000 . 3.500 2.751 2.408 3.071 . 0 0 "[ . 1 . 2]" 1
7 1 4 HIS HA 1 5 LYS H 2.000 . 2.700 2.328 2.094 2.521 . 0 0 "[ . 1 . 2]" 1
8 1 4 HIS HA 1 19 LEU MD1 4.000 . 5.000 4.201 2.421 5.046 0.046 3 0 "[ . 1 . 2]" 1
9 1 4 HIS HB3 1 19 LEU HB3 3.000 . 3.500 3.278 2.393 3.740 0.240 10 0 "[ . 1 . 2]" 1
10 1 4 HIS HB3 1 19 LEU MD1 3.000 . 3.500 3.063 2.213 3.678 0.178 17 0 "[ . 1 . 2]" 1
11 1 5 LYS H 1 5 LYS HB2 3.000 . 3.500 2.979 2.330 3.725 0.225 5 0 "[ . 1 . 2]" 1
12 1 5 LYS H 1 5 LYS HB3 3.000 . 3.500 2.623 2.446 3.572 0.072 9 0 "[ . 1 . 2]" 1
13 1 5 LYS H 1 19 LEU MD1 4.000 . 5.000 4.131 2.719 4.969 . 0 0 "[ . 1 . 2]" 1
14 1 5 LYS HA 1 5 LYS QG 3.000 . 3.500 2.569 2.298 3.389 . 0 0 "[ . 1 . 2]" 1
15 1 5 LYS QD 1 5 LYS QE 2.000 . 2.700 2.083 2.021 2.116 . 0 0 "[ . 1 . 2]" 1
16 1 5 LYS QE 1 5 LYS QG 3.000 . 3.500 2.425 2.180 2.858 . 0 0 "[ . 1 . 2]" 1
17 1 5 LYS QG 1 6 CYS H 3.000 . 3.500 2.809 2.145 3.658 0.158 9 0 "[ . 1 . 2]" 1
18 1 5 LYS QG 1 10 SER HA 3.000 . 3.500 3.103 2.185 3.659 0.159 10 0 "[ . 1 . 2]" 1
19 1 5 LYS QG 1 10 SER QB 4.000 . 5.000 4.451 3.777 5.177 0.177 4 0 "[ . 1 . 2]" 1
20 1 6 CYS H 1 6 CYS HB2 3.000 . 3.500 2.675 2.460 2.851 . 0 0 "[ . 1 . 2]" 1
21 1 6 CYS H 1 6 CYS HB3 3.000 . 3.500 2.480 2.333 2.622 . 0 0 "[ . 1 . 2]" 1
22 1 6 CYS H 1 19 LEU MD2 3.000 . 3.500 2.393 1.859 3.039 . 0 0 "[ . 1 . 2]" 1
23 1 6 CYS HA 1 6 CYS HB2 3.000 . 3.500 2.473 2.436 2.516 . 0 0 "[ . 1 . 2]" 1
24 1 6 CYS HA 1 6 CYS HB3 3.000 . 3.500 3.045 3.027 3.057 . 0 0 "[ . 1 . 2]" 1
25 1 6 CYS HA 1 7 ASN H 3.000 . 3.500 2.347 2.178 3.526 0.026 1 0 "[ . 1 . 2]" 1
26 1 6 CYS HA 1 19 LEU MD2 3.000 . 3.500 3.230 2.232 3.655 0.155 20 0 "[ . 1 . 2]" 1
27 1 6 CYS HB2 1 11 ARG H 4.000 . 5.000 5.108 4.822 5.255 0.255 13 0 "[ . 1 . 2]" 1
28 1 6 CYS HB2 1 19 LEU MD2 3.000 . 3.500 2.068 1.825 2.486 . 0 0 "[ . 1 . 2]" 1
29 1 6 CYS HB3 1 11 ARG H 3.000 . 3.500 3.477 3.335 3.727 0.227 1 0 "[ . 1 . 2]" 1
30 1 6 CYS HB3 1 19 LEU MD2 3.000 . 3.500 3.095 2.676 3.559 0.059 4 0 "[ . 1 . 2]" 1
31 1 7 ASN H 1 7 ASN HB2 4.000 . 5.000 2.733 2.256 4.031 . 0 0 "[ . 1 . 2]" 1
32 1 7 ASN H 1 7 ASN HB3 4.000 . 5.000 2.777 2.422 3.632 . 0 0 "[ . 1 . 2]" 1
33 1 7 ASN HA 1 7 ASN QB 2.000 . 2.700 2.338 2.174 2.454 . 0 0 "[ . 1 . 2]" 1
34 1 8 VAL H 1 8 VAL HB 3.000 . 3.500 2.671 2.595 2.756 . 0 0 "[ . 1 . 2]" 1
35 1 8 VAL H 1 8 VAL MG2 3.000 . 3.500 1.922 1.835 2.022 . 0 0 "[ . 1 . 2]" 1
36 1 8 VAL H 1 9 CYS H 3.000 . 3.500 2.790 2.685 2.979 . 0 0 "[ . 1 . 2]" 1
37 1 8 VAL H 1 10 SER H 4.000 . 5.000 3.912 3.584 4.990 . 0 0 "[ . 1 . 2]" 1
38 1 8 VAL HA 1 8 VAL MG1 2.000 . 2.700 2.429 2.364 2.480 . 0 0 "[ . 1 . 2]" 1
39 1 8 VAL HA 1 8 VAL MG2 2.000 . 2.700 2.511 2.455 2.572 . 0 0 "[ . 1 . 2]" 1
40 1 8 VAL HB 1 9 CYS H 2.000 . 2.700 2.408 2.200 2.563 . 0 0 "[ . 1 . 2]" 1
41 1 8 VAL MG1 1 9 CYS H 3.000 . 3.500 3.443 3.138 3.599 0.099 17 0 "[ . 1 . 2]" 1
42 1 8 VAL MG1 1 9 CYS QB 4.000 . 5.000 4.548 3.404 4.883 . 0 0 "[ . 1 . 2]" 1
43 1 8 VAL MG1 1 26 HIS HB2 4.000 . 5.000 4.554 3.387 5.090 0.090 13 0 "[ . 1 . 2]" 1
44 1 8 VAL MG1 1 26 HIS HB3 4.000 . 5.000 3.621 2.530 4.271 . 0 0 "[ . 1 . 2]" 1
45 1 8 VAL MG2 1 9 CYS H 3.000 . 3.500 3.663 3.553 3.734 0.234 7 0 "[ . 1 . 2]" 1
46 1 8 VAL MG2 1 26 HIS HB2 4.000 . 5.000 3.714 2.656 5.043 0.043 13 0 "[ . 1 . 2]" 1
47 1 8 VAL MG2 1 26 HIS HB3 4.000 . 5.000 3.329 2.391 5.037 0.037 5 0 "[ . 1 . 2]" 1
48 1 9 CYS H 1 10 SER H 2.000 . 2.700 2.389 2.090 2.890 0.190 10 0 "[ . 1 . 2]" 1
49 1 9 CYS HA 1 9 CYS HB2 3.000 . 3.500 2.974 2.389 3.049 . 0 0 "[ . 1 . 2]" 1
50 1 9 CYS HA 1 9 CYS HB3 3.000 . 3.500 2.515 2.433 2.579 . 0 0 "[ . 1 . 2]" 1
51 1 9 CYS HB2 1 10 SER H 3.000 . 3.500 2.843 1.854 3.860 0.360 13 0 "[ . 1 . 2]" 1
52 1 9 CYS HB3 1 10 SER H 3.000 . 3.500 3.688 2.884 3.849 0.349 15 0 "[ . 1 . 2]" 1
53 1 10 SER H 1 10 SER HA 2.000 . 2.700 2.265 2.207 2.742 0.042 10 0 "[ . 1 . 2]" 1
54 1 10 SER H 1 10 SER QB 3.000 . 3.500 3.282 2.939 3.546 0.046 13 0 "[ . 1 . 2]" 1
55 1 10 SER HA 1 10 SER QB 2.000 . 2.700 2.331 2.191 2.440 . 0 0 "[ . 1 . 2]" 1
56 1 11 ARG H 1 11 ARG QB 2.000 . 2.700 2.485 2.163 2.856 0.156 16 0 "[ . 1 . 2]" 1
57 1 11 ARG H 1 11 ARG QD 4.000 . 5.000 4.015 3.496 4.624 . 0 0 "[ . 1 . 2]" 1
58 1 11 ARG H 1 11 ARG QG 3.000 . 3.500 2.919 2.175 4.066 0.566 20 1 "[ . 1 . +]" 1
59 1 11 ARG HA 1 11 ARG QB 2.000 . 2.700 2.376 2.170 2.464 . 0 0 "[ . 1 . 2]" 1
60 1 11 ARG HA 1 11 ARG QD 4.000 . 5.000 2.636 1.933 4.592 . 0 0 "[ . 1 . 2]" 1
61 1 11 ARG HA 1 11 ARG QG 3.000 . 3.500 2.935 2.427 3.396 . 0 0 "[ . 1 . 2]" 1
62 1 11 ARG QB 1 11 ARG QD 3.000 . 3.500 2.482 2.147 2.859 . 0 0 "[ . 1 . 2]" 1
63 1 11 ARG QB 1 12 THR H 3.000 . 3.500 2.503 1.882 3.623 0.123 1 0 "[ . 1 . 2]" 1
64 1 12 THR H 1 12 THR HB 3.000 . 3.500 3.231 2.764 3.659 0.159 11 0 "[ . 1 . 2]" 1
65 1 12 THR H 1 12 THR MG 3.000 . 3.500 2.444 2.046 3.034 . 0 0 "[ . 1 . 2]" 1
66 1 12 THR HA 1 12 THR HB 3.000 . 3.500 2.502 2.450 2.581 . 0 0 "[ . 1 . 2]" 1
67 1 12 THR HA 1 12 THR MG 3.000 . 3.500 3.224 2.329 3.287 . 0 0 "[ . 1 . 2]" 1
68 1 12 THR MG 1 13 PHE H 3.000 . 3.500 3.456 2.683 3.771 0.271 1 0 "[ . 1 . 2]" 1
69 1 13 PHE H 1 13 PHE QB 3.000 . 3.500 2.594 2.286 3.504 0.004 1 0 "[ . 1 . 2]" 1
70 1 13 PHE QB 1 15 SER H 3.000 . 3.500 3.034 2.362 3.618 0.118 13 0 "[ . 1 . 2]" 1
71 1 13 PHE QB 1 18 GLY HA3 4.000 . 5.000 3.677 2.751 4.326 . 0 0 "[ . 1 . 2]" 1
72 1 13 PHE QB 1 19 LEU HA 3.000 . 3.500 2.798 2.267 3.603 0.103 5 0 "[ . 1 . 2]" 1
73 1 13 PHE QB 1 19 LEU HB2 3.000 . 3.500 2.059 1.849 2.457 . 0 0 "[ . 1 . 2]" 1
74 1 13 PHE QB 1 19 LEU HB3 3.000 . 3.500 3.540 3.368 3.756 0.256 7 0 "[ . 1 . 2]" 1
75 1 13 PHE QB 1 19 LEU MD2 3.000 . 3.500 2.208 1.822 2.869 . 0 0 "[ . 1 . 2]" 1
76 1 13 PHE HB2 1 19 LEU H 3.000 . 3.500 3.219 2.653 3.654 0.154 15 0 "[ . 1 . 2]" 1
77 1 13 PHE HB2 1 19 LEU HB2 4.000 . 5.000 2.667 1.972 3.300 . 0 0 "[ . 1 . 2]" 1
78 1 13 PHE HB2 1 19 LEU HB3 4.000 . 5.000 4.241 3.620 4.694 . 0 0 "[ . 1 . 2]" 1
79 1 13 PHE HB3 1 19 LEU H 3.000 . 3.500 3.182 2.408 3.837 0.337 1 0 "[ . 1 . 2]" 1
80 1 13 PHE HB3 1 19 LEU HB2 4.000 . 5.000 2.286 1.923 3.632 . 0 0 "[ . 1 . 2]" 1
81 1 13 PHE HB3 1 19 LEU HB3 4.000 . 5.000 3.902 3.558 5.083 0.083 9 0 "[ . 1 . 2]" 1
82 1 15 SER H 1 15 SER QB 3.000 . 3.500 2.777 2.335 3.379 . 0 0 "[ . 1 . 2]" 1
83 1 15 SER QB 1 16 GLU H 3.000 . 3.500 2.915 2.093 3.699 0.199 20 0 "[ . 1 . 2]" 1
84 1 16 GLU H 1 16 GLU QB 3.000 . 3.500 2.486 2.220 2.779 . 0 0 "[ . 1 . 2]" 1
85 1 16 GLU HA 1 16 GLU QB 2.000 . 2.700 2.293 2.173 2.450 . 0 0 "[ . 1 . 2]" 1
86 1 16 GLU HA 1 19 LEU H 4.000 . 5.000 3.539 3.045 3.944 . 0 0 "[ . 1 . 2]" 1
87 1 16 GLU HA 1 19 LEU HB3 4.000 . 5.000 3.414 2.398 4.722 . 0 0 "[ . 1 . 2]" 1
88 1 17 ASN HA 1 17 ASN QB 2.000 . 2.700 2.403 2.361 2.465 . 0 0 "[ . 1 . 2]" 1
89 1 17 ASN HA 1 20 ARG H 4.000 . 5.000 3.370 3.013 3.918 . 0 0 "[ . 1 . 2]" 1
90 1 17 ASN HA 1 20 ARG QB 2.000 . 2.700 2.571 2.153 2.775 0.075 13 0 "[ . 1 . 2]" 1
91 1 17 ASN HA 1 21 GLU H 4.000 . 5.000 4.147 3.861 4.469 . 0 0 "[ . 1 . 2]" 1
92 1 17 ASN QB 1 18 GLY H 3.000 . 3.500 2.786 2.399 3.109 . 0 0 "[ . 1 . 2]" 1
93 1 17 ASN QB 1 18 GLY HA2 4.000 . 5.000 4.136 3.909 4.369 . 0 0 "[ . 1 . 2]" 1
94 1 18 GLY H 1 18 GLY HA3 2.000 . 2.700 2.299 2.279 2.327 . 0 0 "[ . 1 . 2]" 1
95 1 18 GLY H 1 19 LEU H 3.000 . 3.500 2.719 2.466 2.993 . 0 0 "[ . 1 . 2]" 1
96 1 18 GLY HA2 1 21 GLU H 4.000 . 5.000 3.577 3.263 4.059 . 0 0 "[ . 1 . 2]" 1
97 1 18 GLY HA2 1 21 GLU HB2 4.000 . 5.000 3.486 2.515 4.048 . 0 0 "[ . 1 . 2]" 1
98 1 18 GLY HA2 1 21 GLU HB3 4.000 . 5.000 2.883 2.359 3.453 . 0 0 "[ . 1 . 2]" 1
99 1 18 GLY HA3 1 19 LEU H 3.000 . 3.500 2.803 2.649 2.911 . 0 0 "[ . 1 . 2]" 1
100 1 19 LEU H 1 19 LEU HB2 2.000 . 2.700 2.309 2.201 2.405 . 0 0 "[ . 1 . 2]" 1
101 1 19 LEU H 1 19 LEU HB3 3.000 . 3.500 2.677 2.487 2.846 . 0 0 "[ . 1 . 2]" 1
102 1 19 LEU H 1 19 LEU MD2 4.000 . 5.000 3.982 3.853 4.123 . 0 0 "[ . 1 . 2]" 1
103 1 19 LEU H 1 20 ARG H 3.000 . 3.500 2.706 2.506 2.812 . 0 0 "[ . 1 . 2]" 1
104 1 19 LEU HA 1 19 LEU MD2 2.000 . 2.700 2.055 1.923 2.174 . 0 0 "[ . 1 . 2]" 1
105 1 19 LEU HA 1 19 LEU HG 4.000 . 5.000 3.750 3.651 3.819 . 0 0 "[ . 1 . 2]" 1
106 1 19 LEU HA 1 20 ARG H 4.000 . 5.000 3.543 3.504 3.574 . 0 0 "[ . 1 . 2]" 1
107 1 19 LEU HA 1 22 HIS H 4.000 . 5.000 3.460 3.194 3.782 . 0 0 "[ . 1 . 2]" 1
108 1 19 LEU HA 1 22 HIS HB3 3.000 . 3.500 2.363 1.959 2.891 . 0 0 "[ . 1 . 2]" 1
109 1 19 LEU HB2 1 19 LEU MD2 2.000 . 2.700 2.541 2.436 2.655 . 0 0 "[ . 1 . 2]" 1
110 1 19 LEU HB2 1 20 ARG H 3.000 . 3.500 3.666 3.561 3.756 0.256 17 0 "[ . 1 . 2]" 1
111 1 19 LEU HB3 1 20 ARG H 3.000 . 3.500 2.504 2.302 2.690 . 0 0 "[ . 1 . 2]" 1
112 1 19 LEU MD1 1 20 ARG H 4.000 . 5.000 3.532 3.141 3.852 . 0 0 "[ . 1 . 2]" 1
113 1 19 LEU MD1 1 20 ARG HA 3.000 . 3.500 3.282 2.890 3.607 0.107 18 0 "[ . 1 . 2]" 1
114 1 19 LEU MD2 1 22 HIS HB2 4.000 . 5.000 4.164 3.611 4.822 . 0 0 "[ . 1 . 2]" 1
115 1 19 LEU MD2 1 22 HIS HB3 3.000 . 3.500 2.918 2.363 3.489 . 0 0 "[ . 1 . 2]" 1
116 1 20 ARG H 1 20 ARG QB 2.000 . 2.700 2.491 2.371 2.594 . 0 0 "[ . 1 . 2]" 1
117 1 20 ARG H 1 20 ARG HG2 3.000 . 3.500 2.563 2.028 3.455 . 0 0 "[ . 1 . 2]" 1
118 1 20 ARG H 1 20 ARG QG 3.000 . 3.500 2.199 2.016 2.383 . 0 0 "[ . 1 . 2]" 1
119 1 20 ARG H 1 20 ARG HG3 3.000 . 3.500 3.124 2.109 3.639 0.139 8 0 "[ . 1 . 2]" 1
120 1 20 ARG H 1 21 GLU H 3.000 . 3.500 2.796 2.571 2.910 . 0 0 "[ . 1 . 2]" 1
121 1 20 ARG HA 1 20 ARG QD 3.000 . 3.500 2.895 2.063 3.956 0.456 2 0 "[ . 1 . 2]" 1
122 1 20 ARG HA 1 23 LEU HB2 3.000 . 3.500 2.763 2.269 3.419 . 0 0 "[ . 1 . 2]" 1
123 1 20 ARG HA 1 23 LEU QB 2.000 . 2.700 2.535 2.182 2.869 0.169 1 0 "[ . 1 . 2]" 1
124 1 20 ARG HA 1 23 LEU HB3 3.000 . 3.500 3.076 2.731 3.816 0.316 19 0 "[ . 1 . 2]" 1
125 1 20 ARG QB 1 20 ARG QD 3.000 . 3.500 2.483 2.126 2.875 . 0 0 "[ . 1 . 2]" 1
126 1 20 ARG QB 1 21 GLU H 3.000 . 3.500 2.551 2.286 2.803 . 0 0 "[ . 1 . 2]" 1
127 1 20 ARG QD 1 20 ARG QG 2.000 . 2.700 2.043 1.994 2.113 . 0 0 "[ . 1 . 2]" 1
128 1 21 GLU H 1 21 GLU HA 2.000 . 2.700 2.817 2.762 2.862 0.162 15 0 "[ . 1 . 2]" 1
129 1 21 GLU H 1 21 GLU HB2 2.000 . 2.700 2.461 2.126 2.578 . 0 0 "[ . 1 . 2]" 1
130 1 21 GLU H 1 21 GLU HB3 3.000 . 3.500 2.577 2.444 3.137 . 0 0 "[ . 1 . 2]" 1
131 1 21 GLU H 1 21 GLU QG 4.000 . 5.000 3.995 3.882 4.056 . 0 0 "[ . 1 . 2]" 1
132 1 21 GLU H 1 22 HIS H 3.000 . 3.500 2.624 2.471 2.790 . 0 0 "[ . 1 . 2]" 1
133 1 21 GLU HA 1 21 GLU HB2 2.000 . 2.700 2.521 2.473 2.816 0.116 17 0 "[ . 1 . 2]" 1
134 1 21 GLU HA 1 21 GLU HB3 3.000 . 3.500 3.042 2.953 3.060 . 0 0 "[ . 1 . 2]" 1
135 1 21 GLU HA 1 21 GLU HG2 4.000 . 5.000 3.163 2.507 3.843 . 0 0 "[ . 1 . 2]" 1
136 1 21 GLU HA 1 21 GLU HG3 4.000 . 5.000 2.808 2.540 3.744 . 0 0 "[ . 1 . 2]" 1
137 1 21 GLU HB2 1 21 GLU QG 2.000 . 2.700 2.339 2.158 2.391 . 0 0 "[ . 1 . 2]" 1
138 1 21 GLU HB3 1 22 HIS H 3.000 . 3.500 2.578 2.351 2.950 . 0 0 "[ . 1 . 2]" 1
139 1 22 HIS H 1 22 HIS HB2 3.000 . 3.500 2.753 2.571 2.927 . 0 0 "[ . 1 . 2]" 1
140 1 22 HIS H 1 22 HIS HB3 2.000 . 2.700 2.329 2.171 2.470 . 0 0 "[ . 1 . 2]" 1
141 1 22 HIS H 1 23 LEU H 3.000 . 3.500 2.639 2.528 2.750 . 0 0 "[ . 1 . 2]" 1
142 1 22 HIS HA 1 22 HIS HB2 2.000 . 2.700 2.395 2.338 2.441 . 0 0 "[ . 1 . 2]" 1
143 1 22 HIS HA 1 22 HIS HB3 3.000 . 3.500 3.041 3.016 3.053 . 0 0 "[ . 1 . 2]" 1
144 1 22 HIS HB2 1 23 LEU H 4.000 . 5.000 4.189 4.056 4.367 . 0 0 "[ . 1 . 2]" 1
145 1 22 HIS HB3 1 23 LEU H 3.000 . 3.500 2.995 2.790 3.273 . 0 0 "[ . 1 . 2]" 1
146 1 23 LEU H 1 23 LEU HB2 3.000 . 3.500 2.276 2.060 2.464 . 0 0 "[ . 1 . 2]" 1
147 1 23 LEU H 1 23 LEU QB 2.000 . 2.700 2.152 2.025 2.239 . 0 0 "[ . 1 . 2]" 1
148 1 23 LEU H 1 23 LEU HB3 3.000 . 3.500 2.726 2.332 3.523 0.023 19 0 "[ . 1 . 2]" 1
149 1 23 LEU H 1 23 LEU QD 3.000 . 3.500 3.655 3.364 3.779 0.279 12 0 "[ . 1 . 2]" 1
150 1 23 LEU H 1 24 GLN H 3.000 . 3.500 2.662 2.399 2.820 . 0 0 "[ . 1 . 2]" 1
151 1 23 LEU HA 1 23 LEU HG 2.000 . 2.700 2.737 2.466 2.923 0.223 8 0 "[ . 1 . 2]" 1
152 1 23 LEU HA 1 25 THR H 4.000 . 5.000 3.886 3.587 4.508 . 0 0 "[ . 1 . 2]" 1
153 1 24 GLN H 1 24 GLN HA 3.000 . 3.500 2.833 2.777 2.893 . 0 0 "[ . 1 . 2]" 1
154 1 24 GLN H 1 24 GLN HB2 3.000 . 3.500 2.544 2.365 3.618 0.118 7 0 "[ . 1 . 2]" 1
155 1 24 GLN H 1 24 GLN QB 2.000 . 2.700 2.445 2.333 2.629 . 0 0 "[ . 1 . 2]" 1
156 1 24 GLN H 1 24 GLN HB3 3.000 . 3.500 3.523 2.545 3.617 0.117 10 0 "[ . 1 . 2]" 1
157 1 24 GLN H 1 24 GLN HG2 3.000 . 3.500 2.739 2.070 3.544 0.044 18 0 "[ . 1 . 2]" 1
158 1 24 GLN H 1 24 GLN HG3 3.000 . 3.500 2.935 2.059 3.698 0.198 12 0 "[ . 1 . 2]" 1
159 1 24 GLN H 1 25 THR H 3.000 . 3.500 2.633 2.328 2.831 . 0 0 "[ . 1 . 2]" 1
160 1 24 GLN HA 1 24 GLN HG2 3.000 . 3.500 2.920 2.554 3.745 0.245 7 0 "[ . 1 . 2]" 1
161 1 24 GLN HA 1 24 GLN QG 3.000 . 3.500 2.770 2.432 3.316 . 0 0 "[ . 1 . 2]" 1
162 1 24 GLN HA 1 24 GLN HG3 3.000 . 3.500 3.476 2.965 3.774 0.274 17 0 "[ . 1 . 2]" 1
163 1 24 GLN QB 1 25 THR H 4.000 . 5.000 3.108 2.635 3.824 . 0 0 "[ . 1 . 2]" 1
164 1 24 GLN HB2 1 25 THR H 4.000 . 5.000 3.229 2.691 4.257 . 0 0 "[ . 1 . 2]" 1
165 1 24 GLN HB3 1 25 THR H 4.000 . 5.000 4.099 3.760 4.331 . 0 0 "[ . 1 . 2]" 1
166 1 25 THR H 1 25 THR HA 3.000 . 3.500 2.870 2.797 2.909 . 0 0 "[ . 1 . 2]" 1
167 1 25 THR H 1 25 THR HB 3.000 . 3.500 3.532 2.423 3.690 0.190 20 0 "[ . 1 . 2]" 1
168 1 25 THR H 1 25 THR MG 2.000 . 2.700 2.262 2.010 2.673 . 0 0 "[ . 1 . 2]" 1
169 1 25 THR H 1 26 HIS H 2.000 . 2.700 2.577 2.323 2.810 0.110 12 0 "[ . 1 . 2]" 1
170 1 25 THR HA 1 25 THR MG 2.000 . 2.700 2.518 2.338 3.213 0.513 15 1 "[ . 1 + 2]" 1
171 1 26 HIS H 1 26 HIS HB2 3.000 . 3.500 2.631 2.112 3.610 0.110 5 0 "[ . 1 . 2]" 1
172 1 26 HIS H 1 26 HIS HB3 4.000 . 5.000 3.707 3.293 3.847 . 0 0 "[ . 1 . 2]" 1
173 1 26 HIS H 1 27 ARG H 3.000 . 3.500 2.294 1.779 3.305 0.021 14 0 "[ . 1 . 2]" 1
174 1 27 ARG H 1 27 ARG QB 3.000 . 3.500 2.502 2.098 3.188 . 0 0 "[ . 1 . 2]" 1
175 1 27 ARG HA 1 27 ARG QB 2.000 . 2.700 2.332 2.192 2.436 . 0 0 "[ . 1 . 2]" 1
176 1 27 ARG HA 1 28 GLY H 3.000 . 3.500 3.373 2.875 3.557 0.057 14 0 "[ . 1 . 2]" 1
177 1 28 GLY HA2 1 29 PRO QD 2.000 . 2.700 2.385 1.949 2.904 0.204 14 0 "[ . 1 . 2]" 1
178 1 28 GLY HA3 1 29 PRO QD 2.000 . 2.700 2.437 2.018 2.902 0.202 4 0 "[ . 1 . 2]" 1
179 1 29 PRO HA 1 30 ALA H 3.000 . 3.500 2.217 2.134 2.332 . 0 0 "[ . 1 . 2]" 1
180 1 30 ALA H 1 30 ALA MB 3.000 . 3.500 2.440 2.230 2.989 . 0 0 "[ . 1 . 2]" 1
181 1 30 ALA HA 1 31 LYS H 3.000 . 3.500 2.564 2.159 3.569 0.069 15 0 "[ . 1 . 2]" 1
182 1 30 ALA MB 1 31 LYS H 4.000 . 5.000 3.383 2.018 3.749 . 0 0 "[ . 1 . 2]" 1
183 1 31 LYS H 1 31 LYS HB2 4.000 . 5.000 2.829 2.354 4.048 . 0 0 "[ . 1 . 2]" 1
184 1 31 LYS H 1 31 LYS QB 3.000 . 3.500 2.638 2.207 3.285 . 0 0 "[ . 1 . 2]" 1
185 1 31 LYS H 1 31 LYS HB3 4.000 . 5.000 3.487 2.404 3.918 . 0 0 "[ . 1 . 2]" 1
186 1 31 LYS HA 1 31 LYS QG 3.000 . 3.500 2.625 2.377 3.412 . 0 0 "[ . 1 . 2]" 1
187 1 31 LYS HA 1 32 HIS H 3.000 . 3.500 2.532 2.132 3.580 0.080 16 0 "[ . 1 . 2]" 1
188 1 32 HIS H 1 32 HIS QB 3.000 . 3.500 2.787 2.409 3.368 . 0 0 "[ . 1 . 2]" 1
189 1 32 HIS HA 1 33 TYR H 3.000 . 3.500 2.499 2.167 3.545 0.045 14 0 "[ . 1 . 2]" 1
190 1 32 HIS QB 1 33 TYR H 4.000 . 5.000 3.156 1.982 4.091 . 0 0 "[ . 1 . 2]" 1
191 1 33 TYR H 1 33 TYR HB2 4.000 . 5.000 2.943 2.347 3.888 . 0 0 "[ . 1 . 2]" 1
192 1 33 TYR H 1 33 TYR HB3 4.000 . 5.000 3.464 2.745 3.755 . 0 0 "[ . 1 . 2]" 1
193 1 33 TYR HA 1 34 MET H 2.000 . 2.700 2.162 2.073 2.270 . 0 0 "[ . 1 . 2]" 1
194 1 33 TYR QB 1 45 LEU HA 3.000 . 3.500 2.905 2.190 3.458 . 0 0 "[ . 1 . 2]" 1
195 1 33 TYR QB 1 48 LEU MD1 3.000 . 3.500 3.421 3.076 3.618 0.118 2 0 "[ . 1 . 2]" 1
196 1 33 TYR QB 1 48 LEU HG 3.000 . 3.500 2.215 1.841 2.584 . 0 0 "[ . 1 . 2]" 1
197 1 33 TYR HB2 1 48 LEU HB2 3.000 . 3.500 3.081 2.377 3.774 0.274 14 0 "[ . 1 . 2]" 1
198 1 33 TYR HB2 1 48 LEU HB3 4.000 . 5.000 3.676 3.312 4.114 . 0 0 "[ . 1 . 2]" 1
199 1 33 TYR HB3 1 48 LEU HB2 3.000 . 3.500 3.037 2.288 3.584 0.084 15 0 "[ . 1 . 2]" 1
200 1 33 TYR HB3 1 48 LEU HB3 4.000 . 5.000 3.358 2.662 4.157 . 0 0 "[ . 1 . 2]" 1
201 1 34 MET H 1 34 MET HB2 3.000 . 3.500 2.975 2.794 3.239 . 0 0 "[ . 1 . 2]" 1
202 1 34 MET H 1 34 MET HB3 3.000 . 3.500 2.557 2.437 2.774 . 0 0 "[ . 1 . 2]" 1
203 1 34 MET H 1 34 MET QG 4.000 . 5.000 4.057 3.991 4.131 . 0 0 "[ . 1 . 2]" 1
204 1 34 MET HA 1 34 MET QG 3.000 . 3.500 2.538 2.427 2.649 . 0 0 "[ . 1 . 2]" 1
205 1 34 MET HA 1 35 CYS H 2.000 . 2.700 2.225 2.150 2.308 . 0 0 "[ . 1 . 2]" 1
206 1 34 MET QG 1 35 CYS H 3.000 . 3.500 2.751 2.358 3.125 . 0 0 "[ . 1 . 2]" 1
207 1 35 CYS H 1 35 CYS HB2 3.000 . 3.500 2.568 2.257 2.759 . 0 0 "[ . 1 . 2]" 1
208 1 35 CYS H 1 35 CYS HB3 2.000 . 2.700 2.440 2.277 2.660 . 0 0 "[ . 1 . 2]" 1
209 1 35 CYS H 1 40 GLU H 3.000 . 3.500 3.512 3.125 3.796 0.296 7 0 "[ . 1 . 2]" 1
210 1 35 CYS H 1 48 LEU MD2 3.000 . 3.500 2.917 2.421 3.594 0.094 14 0 "[ . 1 . 2]" 1
211 1 35 CYS HA 1 35 CYS HB2 3.000 . 3.500 2.441 2.356 2.560 . 0 0 "[ . 1 . 2]" 1
212 1 35 CYS HA 1 36 PRO HD2 2.000 . 2.700 2.493 2.088 2.765 0.065 4 0 "[ . 1 . 2]" 1
213 1 35 CYS HA 1 36 PRO HD3 2.000 . 2.700 2.211 1.962 2.648 . 0 0 "[ . 1 . 2]" 1
214 1 35 CYS HA 1 48 LEU MD1 4.000 . 5.000 2.865 1.781 3.979 0.019 1 0 "[ . 1 . 2]" 1
215 1 35 CYS HA 1 48 LEU MD2 3.000 . 3.500 2.237 1.692 3.163 0.108 18 0 "[ . 1 . 2]" 1
216 1 35 CYS HB2 1 39 GLY H 3.000 . 3.500 3.522 3.211 3.628 0.128 11 0 "[ . 1 . 2]" 1
217 1 35 CYS HB2 1 39 GLY HA2 3.000 . 3.500 3.781 3.566 3.919 0.419 4 0 "[ . 1 . 2]" 1
218 1 35 CYS HB2 1 40 GLU H 3.000 . 3.500 3.125 2.684 3.687 0.187 17 0 "[ . 1 . 2]" 1
219 1 35 CYS HB2 1 48 LEU MD2 3.000 . 3.500 2.390 1.997 2.715 . 0 0 "[ . 1 . 2]" 1
220 1 35 CYS HB3 1 39 GLY H 3.000 . 3.500 1.927 1.614 2.180 0.186 17 0 "[ . 1 . 2]" 1
221 1 35 CYS HB3 1 39 GLY HA2 4.000 . 5.000 2.358 2.040 2.736 . 0 0 "[ . 1 . 2]" 1
222 1 35 CYS HB3 1 40 GLU H 3.000 . 3.500 2.237 1.836 2.782 . 0 0 "[ . 1 . 2]" 1
223 1 35 CYS HB3 1 48 LEU MD2 3.000 . 3.500 3.613 3.208 3.867 0.367 15 0 "[ . 1 . 2]" 1
224 1 37 ILE H 1 37 ILE HB 3.000 . 3.500 2.511 2.345 2.600 . 0 0 "[ . 1 . 2]" 1
225 1 37 ILE H 1 37 ILE MD 3.000 . 3.500 3.583 3.515 3.656 0.156 19 0 "[ . 1 . 2]" 1
226 1 37 ILE H 1 37 ILE HG12 3.000 . 3.500 3.435 3.282 3.556 0.056 16 0 "[ . 1 . 2]" 1
227 1 37 ILE H 1 37 ILE HG13 3.000 . 3.500 2.163 2.043 2.305 . 0 0 "[ . 1 . 2]" 1
228 1 37 ILE H 1 37 ILE MG 3.000 . 3.500 3.785 3.741 3.818 0.318 6 0 "[ . 1 . 2]" 1
229 1 37 ILE H 1 38 CYS H 3.000 . 3.500 2.719 2.465 2.887 . 0 0 "[ . 1 . 2]" 1
230 1 37 ILE HA 1 37 ILE MD 4.000 . 5.000 3.920 3.829 3.972 . 0 0 "[ . 1 . 2]" 1
231 1 37 ILE HA 1 37 ILE HG12 3.000 . 3.500 2.659 2.478 2.768 . 0 0 "[ . 1 . 2]" 1
232 1 37 ILE HA 1 37 ILE HG13 3.000 . 3.500 3.105 2.972 3.189 . 0 0 "[ . 1 . 2]" 1
233 1 37 ILE HA 1 37 ILE MG 2.000 . 2.700 2.430 2.378 2.576 . 0 0 "[ . 1 . 2]" 1
234 1 37 ILE HB 1 37 ILE MD 3.000 . 3.500 2.471 2.422 2.514 . 0 0 "[ . 1 . 2]" 1
235 1 37 ILE HB 1 38 CYS H 3.000 . 3.500 2.380 2.288 2.495 . 0 0 "[ . 1 . 2]" 1
236 1 37 ILE MD 1 55 HIS HB2 3.000 . 3.500 3.449 3.033 3.670 0.170 10 0 "[ . 1 . 2]" 1
237 1 37 ILE MD 1 55 HIS QB 3.000 . 3.500 2.998 2.429 3.207 . 0 0 "[ . 1 . 2]" 1
238 1 37 ILE MD 1 55 HIS HB3 3.000 . 3.500 3.327 2.557 3.655 0.155 20 0 "[ . 1 . 2]" 1
239 1 37 ILE QG 1 37 ILE MG 3.000 . 3.500 2.375 2.353 2.444 . 0 0 "[ . 1 . 2]" 1
240 1 37 ILE HG12 1 37 ILE MG 3.000 . 3.500 2.441 2.415 2.523 . 0 0 "[ . 1 . 2]" 1
241 1 37 ILE HG13 1 37 ILE MG 3.000 . 3.500 3.253 3.241 3.276 . 0 0 "[ . 1 . 2]" 1
242 1 37 ILE MG 1 38 CYS H 3.000 . 3.500 3.286 2.951 3.506 0.006 7 0 "[ . 1 . 2]" 1
243 1 37 ILE MG 1 38 CYS HB3 3.000 . 3.500 3.141 2.487 3.696 0.196 17 0 "[ . 1 . 2]" 1
244 1 38 CYS H 1 38 CYS HB2 3.000 . 3.500 3.728 3.114 3.820 0.320 6 0 "[ . 1 . 2]" 1
245 1 38 CYS H 1 38 CYS HB3 3.000 . 3.500 2.972 2.544 3.655 0.155 17 0 "[ . 1 . 2]" 1
246 1 38 CYS HA 1 38 CYS HB2 2.000 . 2.700 2.424 2.302 2.937 0.237 17 0 "[ . 1 . 2]" 1
247 1 38 CYS HA 1 38 CYS HB3 2.000 . 2.700 2.471 2.253 2.659 . 0 0 "[ . 1 . 2]" 1
248 1 39 GLY H 1 39 GLY HA2 3.000 . 3.500 2.261 2.213 2.435 . 0 0 "[ . 1 . 2]" 1
249 1 39 GLY H 1 39 GLY HA3 2.000 . 2.700 2.818 2.667 2.950 0.250 8 0 "[ . 1 . 2]" 1
250 1 40 GLU H 1 40 GLU HB2 3.000 . 3.500 2.780 2.408 3.658 0.158 20 0 "[ . 1 . 2]" 1
251 1 40 GLU H 1 40 GLU QB 2.000 . 2.700 2.506 2.372 2.722 0.022 17 0 "[ . 1 . 2]" 1
252 1 40 GLU H 1 40 GLU HB3 3.000 . 3.500 3.384 2.716 3.610 0.110 7 0 "[ . 1 . 2]" 1
253 1 40 GLU H 1 40 GLU HG2 3.000 . 3.500 3.038 2.107 3.771 0.271 13 0 "[ . 1 . 2]" 1
254 1 40 GLU H 1 40 GLU HG3 3.000 . 3.500 3.427 2.128 3.816 0.316 20 0 "[ . 1 . 2]" 1
255 1 40 GLU HA 1 40 GLU QG 3.000 . 3.500 2.907 2.342 3.527 0.027 20 0 "[ . 1 . 2]" 1
256 1 40 GLU HA 1 41 ARG H 2.000 . 2.700 2.248 2.149 2.418 . 0 0 "[ . 1 . 2]" 1
257 1 41 ARG H 1 41 ARG QB 3.000 . 3.500 2.536 2.247 3.005 . 0 0 "[ . 1 . 2]" 1
258 1 41 ARG H 1 41 ARG QD 4.000 . 5.000 3.287 1.679 4.418 0.121 1 0 "[ . 1 . 2]" 1
259 1 41 ARG HA 1 42 PHE H 2.000 . 2.700 2.191 2.146 2.262 . 0 0 "[ . 1 . 2]" 1
260 1 41 ARG QB 1 41 ARG QD 2.000 . 2.700 2.393 2.127 2.841 0.141 5 0 "[ . 1 . 2]" 1
261 1 41 ARG QB 1 42 PHE H 4.000 . 5.000 3.233 2.968 3.822 . 0 0 "[ . 1 . 2]" 1
262 1 42 PHE H 1 42 PHE HB2 3.000 . 3.500 2.593 2.448 2.740 . 0 0 "[ . 1 . 2]" 1
263 1 42 PHE HA 1 43 PRO HD3 3.000 . 3.500 2.535 2.354 2.922 . 0 0 "[ . 1 . 2]" 1
264 1 42 PHE HB2 1 43 PRO HD2 4.000 . 5.000 3.815 3.582 4.028 . 0 0 "[ . 1 . 2]" 1
265 1 42 PHE HB2 1 44 SER H 3.000 . 3.500 3.603 3.286 3.695 0.195 19 0 "[ . 1 . 2]" 1
266 1 42 PHE HB2 1 48 LEU HB2 4.000 . 5.000 2.403 2.069 3.329 . 0 0 "[ . 1 . 2]" 1
267 1 42 PHE HB2 1 48 LEU MD2 4.000 . 5.000 3.071 2.336 4.214 . 0 0 "[ . 1 . 2]" 1
268 1 42 PHE HB3 1 43 PRO HD2 3.000 . 3.500 2.246 1.929 2.526 . 0 0 "[ . 1 . 2]" 1
269 1 42 PHE HB3 1 44 SER H 3.000 . 3.500 2.827 2.610 3.192 . 0 0 "[ . 1 . 2]" 1
270 1 42 PHE HB3 1 48 LEU H 4.000 . 5.000 3.231 2.983 3.787 . 0 0 "[ . 1 . 2]" 1
271 1 42 PHE HB3 1 48 LEU HB2 4.000 . 5.000 3.473 3.114 4.036 . 0 0 "[ . 1 . 2]" 1
272 1 42 PHE HB3 1 48 LEU MD2 4.000 . 5.000 4.331 3.833 4.947 . 0 0 "[ . 1 . 2]" 1
273 1 43 PRO QB 1 44 SER H 3.000 . 3.500 3.499 3.114 3.782 0.282 1 0 "[ . 1 . 2]" 1
274 1 43 PRO HD2 1 44 SER H 3.000 . 3.500 3.107 2.730 3.522 0.022 17 0 "[ . 1 . 2]" 1
275 1 43 PRO HG2 1 44 SER H 3.000 . 3.500 2.851 2.350 3.357 . 0 0 "[ . 1 . 2]" 1
276 1 43 PRO HG2 1 47 THR MG 3.000 . 3.500 2.745 2.201 3.282 . 0 0 "[ . 1 . 2]" 1
277 1 43 PRO HG3 1 47 THR MG 3.000 . 3.500 3.390 2.826 3.593 0.093 3 0 "[ . 1 . 2]" 1
278 1 44 SER HA 1 45 LEU H 2.000 . 2.700 2.404 2.280 2.623 . 0 0 "[ . 1 . 2]" 1
279 1 44 SER QB 1 45 LEU H 2.000 . 2.700 2.379 2.127 2.904 0.204 14 0 "[ . 1 . 2]" 1
280 1 44 SER HB2 1 45 LEU H 3.000 . 3.500 2.770 2.249 3.625 0.125 14 0 "[ . 1 . 2]" 1
281 1 44 SER HB3 1 45 LEU H 3.000 . 3.500 3.246 2.150 3.698 0.198 15 0 "[ . 1 . 2]" 1
282 1 45 LEU H 1 45 LEU HB2 3.000 . 3.500 2.648 2.298 3.585 0.085 13 0 "[ . 1 . 2]" 1
283 1 45 LEU H 1 45 LEU HB3 3.000 . 3.500 2.762 2.465 3.620 0.120 12 0 "[ . 1 . 2]" 1
284 1 45 LEU HA 1 45 LEU QB 2.000 . 2.700 2.432 2.172 2.558 . 0 0 "[ . 1 . 2]" 1
285 1 45 LEU HA 1 45 LEU QD 3.000 . 3.500 2.415 1.938 3.502 0.002 13 0 "[ . 1 . 2]" 1
286 1 45 LEU HA 1 45 LEU HG 3.000 . 3.500 3.060 2.520 3.717 0.217 3 0 "[ . 1 . 2]" 1
287 1 45 LEU HA 1 46 LEU H 3.000 . 3.500 2.546 2.272 2.786 . 0 0 "[ . 1 . 2]" 1
288 1 45 LEU HA 1 48 LEU H 3.000 . 3.500 3.513 3.320 3.634 0.134 6 0 "[ . 1 . 2]" 1
289 1 45 LEU HA 1 48 LEU HB3 3.000 . 3.500 2.633 2.280 3.104 . 0 0 "[ . 1 . 2]" 1
290 1 45 LEU QB 1 45 LEU QD 2.000 . 2.700 2.011 1.979 2.115 . 0 0 "[ . 1 . 2]" 1
291 1 46 LEU H 1 46 LEU HB2 4.000 . 5.000 3.011 2.762 3.513 . 0 0 "[ . 1 . 2]" 1
292 1 46 LEU H 1 46 LEU QB 3.000 . 3.500 2.789 2.702 2.851 . 0 0 "[ . 1 . 2]" 1
293 1 46 LEU H 1 46 LEU HB3 4.000 . 5.000 3.615 2.886 3.930 . 0 0 "[ . 1 . 2]" 1
294 1 46 LEU H 1 47 THR H 3.000 . 3.500 2.089 1.938 2.269 . 0 0 "[ . 1 . 2]" 1
295 1 46 LEU HA 1 46 LEU QB 2.000 . 2.700 2.421 2.372 2.497 . 0 0 "[ . 1 . 2]" 1
296 1 46 LEU HA 1 46 LEU QD 3.000 . 3.500 2.367 2.069 3.151 . 0 0 "[ . 1 . 2]" 1
297 1 46 LEU HA 1 49 THR H 4.000 . 5.000 3.445 3.190 3.798 . 0 0 "[ . 1 . 2]" 1
298 1 46 LEU QB 1 46 LEU QD 2.000 . 2.700 2.012 1.961 2.103 . 0 0 "[ . 1 . 2]" 1
299 1 46 LEU QB 1 47 THR H 3.000 . 3.500 2.164 1.993 2.329 . 0 0 "[ . 1 . 2]" 1
300 1 46 LEU HB2 1 47 THR H 3.000 . 3.500 2.612 2.009 3.616 0.116 1 0 "[ . 1 . 2]" 1
301 1 46 LEU HB3 1 47 THR H 3.000 . 3.500 2.932 2.102 3.500 . 0 0 "[ . 1 . 2]" 1
302 1 47 THR H 1 47 THR HB 4.000 . 5.000 3.545 2.828 3.637 . 0 0 "[ . 1 . 2]" 1
303 1 47 THR H 1 47 THR MG 3.000 . 3.500 2.464 2.126 3.665 0.165 7 0 "[ . 1 . 2]" 1
304 1 47 THR HA 1 47 THR HB 3.000 . 3.500 2.604 2.494 3.047 . 0 0 "[ . 1 . 2]" 1
305 1 47 THR HA 1 47 THR MG 2.000 . 2.700 2.341 2.289 2.417 . 0 0 "[ . 1 . 2]" 1
306 1 47 THR HA 1 49 THR H 4.000 . 5.000 4.247 4.104 4.416 . 0 0 "[ . 1 . 2]" 1
307 1 47 THR HA 1 50 GLU H 3.000 . 3.500 3.393 3.168 3.619 0.119 7 0 "[ . 1 . 2]" 1
308 1 47 THR HA 1 50 GLU QB 3.000 . 3.500 2.778 2.404 3.622 0.122 9 0 "[ . 1 . 2]" 1
309 1 47 THR HA 1 50 GLU QG 4.000 . 5.000 2.870 1.986 4.015 . 0 0 "[ . 1 . 2]" 1
310 1 48 LEU H 1 48 LEU HB2 3.000 . 3.500 2.402 2.304 2.532 . 0 0 "[ . 1 . 2]" 1
311 1 48 LEU H 1 48 LEU HB3 2.000 . 2.700 2.612 2.462 2.749 0.049 1 0 "[ . 1 . 2]" 1
312 1 48 LEU H 1 48 LEU MD2 4.000 . 5.000 4.085 3.927 4.217 . 0 0 "[ . 1 . 2]" 1
313 1 48 LEU H 1 49 THR H 3.000 . 3.500 2.680 2.619 2.775 . 0 0 "[ . 1 . 2]" 1
314 1 48 LEU HA 1 48 LEU HB2 3.000 . 3.500 2.539 2.460 2.605 . 0 0 "[ . 1 . 2]" 1
315 1 48 LEU HA 1 48 LEU HB3 3.000 . 3.500 3.051 3.039 3.062 . 0 0 "[ . 1 . 2]" 1
316 1 48 LEU HA 1 48 LEU MD2 3.000 . 3.500 2.111 2.002 2.266 . 0 0 "[ . 1 . 2]" 1
317 1 48 LEU HA 1 49 THR H 4.000 . 5.000 3.536 3.513 3.556 . 0 0 "[ . 1 . 2]" 1
318 1 48 LEU HA 1 51 HIS H 3.000 . 3.500 3.529 3.292 3.689 0.189 16 0 "[ . 1 . 2]" 1
319 1 48 LEU HA 1 51 HIS HB2 4.000 . 5.000 3.700 3.156 4.184 . 0 0 "[ . 1 . 2]" 1
320 1 48 LEU HA 1 51 HIS HB3 3.000 . 3.500 2.566 2.218 2.813 . 0 0 "[ . 1 . 2]" 1
321 1 48 LEU HB2 1 48 LEU MD2 3.000 . 3.500 2.565 2.500 2.631 . 0 0 "[ . 1 . 2]" 1
322 1 48 LEU HB2 1 49 THR H 4.000 . 5.000 3.879 3.743 3.983 . 0 0 "[ . 1 . 2]" 1
323 1 48 LEU HB3 1 48 LEU MD1 3.000 . 3.500 2.361 2.324 2.405 . 0 0 "[ . 1 . 2]" 1
324 1 48 LEU HB3 1 49 THR H 3.000 . 3.500 2.735 2.549 2.957 . 0 0 "[ . 1 . 2]" 1
325 1 48 LEU MD1 1 52 LYS QB 3.000 . 3.500 2.630 2.243 3.188 . 0 0 "[ . 1 . 2]" 1
326 1 48 LEU MD2 1 51 HIS HB2 4.000 . 5.000 4.218 3.716 4.747 . 0 0 "[ . 1 . 2]" 1
327 1 48 LEU MD2 1 51 HIS HB3 4.000 . 5.000 2.978 2.554 3.421 . 0 0 "[ . 1 . 2]" 1
328 1 48 LEU MD2 1 52 LYS QB 4.000 . 5.000 3.689 3.018 4.270 . 0 0 "[ . 1 . 2]" 1
329 1 49 THR H 1 49 THR HA 3.000 . 3.500 2.828 2.806 2.857 . 0 0 "[ . 1 . 2]" 1
330 1 49 THR H 1 49 THR HB 2.000 . 2.700 2.590 2.487 2.674 . 0 0 "[ . 1 . 2]" 1
331 1 49 THR H 1 49 THR MG 4.000 . 5.000 3.780 3.760 3.812 . 0 0 "[ . 1 . 2]" 1
332 1 49 THR H 1 50 GLU H 3.000 . 3.500 2.661 2.555 2.777 . 0 0 "[ . 1 . 2]" 1
333 1 49 THR HA 1 49 THR MG 3.000 . 3.500 2.418 2.356 2.504 . 0 0 "[ . 1 . 2]" 1
334 1 49 THR HB 1 50 GLU H 3.000 . 3.500 2.534 2.381 2.635 . 0 0 "[ . 1 . 2]" 1
335 1 49 THR MG 1 50 GLU H 3.000 . 3.500 3.565 3.390 3.650 0.150 3 0 "[ . 1 . 2]" 1
336 1 50 GLU H 1 50 GLU QB 2.000 . 2.700 2.504 2.273 2.633 . 0 0 "[ . 1 . 2]" 1
337 1 50 GLU H 1 50 GLU HG2 3.000 . 3.500 2.952 2.051 3.889 0.389 10 0 "[ . 1 . 2]" 1
338 1 50 GLU H 1 50 GLU QG 3.000 . 3.500 2.244 2.039 3.382 . 0 0 "[ . 1 . 2]" 1
339 1 50 GLU H 1 50 GLU HG3 3.000 . 3.500 2.861 2.134 3.717 0.217 10 0 "[ . 1 . 2]" 1
340 1 50 GLU H 1 51 HIS H 3.000 . 3.500 2.735 2.568 2.988 . 0 0 "[ . 1 . 2]" 1
341 1 50 GLU HA 1 50 GLU QB 2.000 . 2.700 2.383 2.193 2.494 . 0 0 "[ . 1 . 2]" 1
342 1 50 GLU HA 1 50 GLU HG2 4.000 . 5.000 2.947 2.506 3.869 . 0 0 "[ . 1 . 2]" 1
343 1 50 GLU HA 1 50 GLU QG 3.000 . 3.500 2.728 2.406 3.385 . 0 0 "[ . 1 . 2]" 1
344 1 50 GLU HA 1 50 GLU HG3 4.000 . 5.000 3.347 2.441 3.851 . 0 0 "[ . 1 . 2]" 1
345 1 50 GLU QB 1 51 HIS H 3.000 . 3.500 2.587 2.372 3.502 0.002 9 0 "[ . 1 . 2]" 1
346 1 51 HIS H 1 51 HIS HB2 3.000 . 3.500 2.714 2.470 2.899 . 0 0 "[ . 1 . 2]" 1
347 1 51 HIS H 1 51 HIS HB3 2.000 . 2.700 2.317 2.173 2.511 . 0 0 "[ . 1 . 2]" 1
348 1 51 HIS H 1 52 LYS H 3.000 . 3.500 2.656 2.538 2.746 . 0 0 "[ . 1 . 2]" 1
349 1 51 HIS HB2 1 52 LYS H 4.000 . 5.000 4.048 3.839 4.170 . 0 0 "[ . 1 . 2]" 1
350 1 51 HIS HB3 1 52 LYS H 3.000 . 3.500 2.775 2.512 2.950 . 0 0 "[ . 1 . 2]" 1
351 1 52 LYS H 1 52 LYS HA 3.000 . 3.500 2.813 2.747 2.860 . 0 0 "[ . 1 . 2]" 1
352 1 52 LYS H 1 52 LYS QB 2.000 . 2.700 2.286 2.180 2.570 . 0 0 "[ . 1 . 2]" 1
353 1 52 LYS H 1 53 VAL H 3.000 . 3.500 2.748 2.582 2.882 . 0 0 "[ . 1 . 2]" 1
354 1 52 LYS HA 1 54 THR H 4.000 . 5.000 4.471 3.803 4.941 . 0 0 "[ . 1 . 2]" 1
355 1 52 LYS QB 1 52 LYS QE 3.000 . 3.500 2.660 1.979 3.654 0.154 10 0 "[ . 1 . 2]" 1
356 1 52 LYS QB 1 53 VAL H 3.000 . 3.500 2.885 2.438 3.630 0.130 12 0 "[ . 1 . 2]" 1
357 1 52 LYS QE 1 52 LYS QG 3.000 . 3.500 2.445 2.171 2.895 . 0 0 "[ . 1 . 2]" 1
358 1 53 VAL H 1 53 VAL HA 3.000 . 3.500 2.867 2.811 2.901 . 0 0 "[ . 1 . 2]" 1
359 1 53 VAL H 1 53 VAL HB 3.000 . 3.500 3.641 3.610 3.666 0.166 10 0 "[ . 1 . 2]" 1
360 1 53 VAL H 1 53 VAL MG1 3.000 . 3.500 2.318 2.046 2.466 . 0 0 "[ . 1 . 2]" 1
361 1 53 VAL H 1 53 VAL MG2 2.000 . 2.700 2.080 1.933 2.252 . 0 0 "[ . 1 . 2]" 1
362 1 53 VAL H 1 54 THR H 2.000 . 2.700 2.531 2.416 2.743 0.043 14 0 "[ . 1 . 2]" 1
363 1 53 VAL HA 1 53 VAL HB 2.000 . 2.700 2.465 2.426 2.507 . 0 0 "[ . 1 . 2]" 1
364 1 53 VAL HA 1 53 VAL MG1 2.000 . 2.700 2.392 2.354 2.433 . 0 0 "[ . 1 . 2]" 1
365 1 53 VAL HA 1 53 VAL MG2 3.000 . 3.500 3.269 3.252 3.282 . 0 0 "[ . 1 . 2]" 1
366 1 53 VAL HA 1 54 THR H 4.000 . 5.000 3.510 3.427 3.559 . 0 0 "[ . 1 . 2]" 1
367 1 53 VAL MG2 1 54 THR H 3.000 . 3.500 2.345 2.097 2.572 . 0 0 "[ . 1 . 2]" 1
368 1 54 THR H 1 54 THR MG 3.000 . 3.500 2.534 2.064 3.069 . 0 0 "[ . 1 . 2]" 1
369 1 54 THR H 1 55 HIS H 3.000 . 3.500 2.898 2.239 3.366 . 0 0 "[ . 1 . 2]" 1
370 1 54 THR HA 1 54 THR MG 2.000 . 2.700 2.437 2.319 3.234 0.534 19 1 "[ . 1 . +2]" 1
371 1 54 THR HA 1 55 HIS H 3.000 . 3.500 3.064 2.730 3.504 0.004 20 0 "[ . 1 . 2]" 1
372 1 55 HIS H 1 55 HIS HB2 3.000 . 3.500 2.318 2.109 3.005 . 0 0 "[ . 1 . 2]" 1
373 1 55 HIS H 1 55 HIS QB 2.000 . 2.700 2.251 2.083 2.879 0.179 20 0 "[ . 1 . 2]" 1
374 1 55 HIS H 1 55 HIS HB3 3.000 . 3.500 3.186 2.732 3.691 0.191 20 0 "[ . 1 . 2]" 1
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