NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378523 |
1heh   |
4900 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1heh
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 715
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 2.708
_Distance_constraint_stats_list.Viol_max 0.212
_Distance_constraint_stats_list.Viol_rms 0.0191
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0398
_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 1 THR 0.000 0.000 . 0 "[ ]"
1 2 GLY 0.000 0.000 . 0 "[ ]"
1 3 SER 0.000 0.000 . 0 "[ ]"
1 4 CYS 0.068 0.068 1 0 "[ ]"
1 5 SER 0.101 0.068 1 0 "[ ]"
1 6 VAL 0.166 0.099 1 0 "[ ]"
1 7 SER 0.026 0.022 1 0 "[ ]"
1 8 ALA 0.047 0.020 1 0 "[ ]"
1 9 VAL 0.042 0.042 1 0 "[ ]"
1 10 ARG 0.106 0.059 1 0 "[ ]"
1 11 GLY 0.314 0.127 1 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 GLU 0.000 0.000 . 0 "[ ]"
1 14 TRP 0.001 0.001 1 0 "[ ]"
1 15 ALA 0.000 0.000 . 0 "[ ]"
1 16 ASP 0.000 0.000 . 0 "[ ]"
1 17 ARG 0.000 0.000 . 0 "[ ]"
1 18 PHE 0.000 0.000 . 0 "[ ]"
1 19 ASN 0.054 0.034 1 0 "[ ]"
1 20 VAL 0.222 0.120 1 0 "[ ]"
1 21 THR 0.356 0.127 1 0 "[ ]"
1 22 TYR 0.032 0.012 1 0 "[ ]"
1 23 SER 0.000 0.000 . 0 "[ ]"
1 24 VAL 0.258 0.091 1 0 "[ ]"
1 25 SER 0.033 0.033 1 0 "[ ]"
1 26 GLY 0.000 0.000 . 0 "[ ]"
1 27 SER 0.030 0.030 1 0 "[ ]"
1 28 SER 0.000 0.000 . 0 "[ ]"
1 29 SER 0.000 0.000 . 0 "[ ]"
1 30 TRP 0.381 0.120 1 0 "[ ]"
1 31 VAL 0.030 0.028 1 0 "[ ]"
1 32 VAL 0.397 0.201 1 0 "[ ]"
1 33 THR 0.181 0.106 1 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 35 GLY 0.000 0.000 . 0 "[ ]"
1 36 LEU 0.241 0.212 1 0 "[ ]"
1 37 ASN 0.002 0.002 1 0 "[ ]"
1 38 GLY 0.000 0.000 . 0 "[ ]"
1 39 GLY 0.000 0.000 . 0 "[ ]"
1 40 GLN 0.002 0.002 1 0 "[ ]"
1 41 SER 0.000 0.000 . 0 "[ ]"
1 42 VAL 0.000 0.000 . 0 "[ ]"
1 43 GLN 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 SER 0.006 0.006 1 0 "[ ]"
1 46 TRP 0.006 0.006 1 0 "[ ]"
1 47 ASN 0.009 0.009 1 0 "[ ]"
1 48 ALA 0.000 0.000 . 0 "[ ]"
1 49 ALA 0.000 0.000 . 0 "[ ]"
1 50 LEU 0.000 0.000 . 0 "[ ]"
1 51 THR 0.002 0.002 1 0 "[ ]"
1 52 GLY 0.000 0.000 . 0 "[ ]"
1 53 SER 0.000 0.000 . 0 "[ ]"
1 54 SER 0.000 0.000 1 0 "[ ]"
1 55 GLY 0.000 0.000 . 0 "[ ]"
1 56 THR 0.000 0.000 . 0 "[ ]"
1 57 VAL 0.187 0.174 1 0 "[ ]"
1 58 THR 0.039 0.028 1 0 "[ ]"
1 59 ALA 0.168 0.120 1 0 "[ ]"
1 60 ARG 0.021 0.021 1 0 "[ ]"
1 61 PRO 0.021 0.021 1 0 "[ ]"
1 62 ASN 0.000 0.000 . 0 "[ ]"
1 63 GLY 0.000 0.000 . 0 "[ ]"
1 64 SER 0.000 0.000 . 0 "[ ]"
1 65 GLY 0.000 0.000 . 0 "[ ]"
1 66 ASN 0.017 0.011 1 0 "[ ]"
1 67 SER 0.026 0.020 1 0 "[ ]"
1 68 PHE 0.051 0.023 1 0 "[ ]"
1 69 GLY 0.000 0.000 . 0 "[ ]"
1 70 VAL 0.000 0.000 . 0 "[ ]"
1 71 THR 0.001 0.001 1 0 "[ ]"
1 72 PHE 0.027 0.009 1 0 "[ ]"
1 73 TYR 0.000 0.000 . 0 "[ ]"
1 74 LYS 0.022 0.022 1 0 "[ ]"
1 75 ASN 0.000 0.000 . 0 "[ ]"
1 76 GLY 0.012 0.012 1 0 "[ ]"
1 77 SER 0.012 0.012 1 0 "[ ]"
1 78 SER 0.015 0.015 1 0 "[ ]"
1 79 ALA 0.015 0.015 1 0 "[ ]"
1 80 THR 0.000 0.000 . 0 "[ ]"
1 81 PRO 0.007 0.007 1 0 "[ ]"
1 82 GLY 0.014 0.008 1 0 "[ ]"
1 83 ALA 0.053 0.045 1 0 "[ ]"
1 84 THR 0.455 0.201 1 0 "[ ]"
1 85 CYS 0.274 0.150 1 0 "[ ]"
1 86 ALA 0.062 0.062 1 0 "[ ]"
1 87 THR 0.104 0.088 1 0 "[ ]"
1 88 GLY 0.150 0.088 1 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 1 THR HA 1 1 THR MG 4.510 . 4.510 2.198 2.198 2.198 . 0 0 "[ ]" 1
2 1 1 THR HA 1 2 GLY H 4.080 . 4.080 2.242 2.242 2.242 . 0 0 "[ ]" 1
3 1 3 SER H 1 3 SER QB 3.700 . 3.700 2.885 2.885 2.885 . 0 0 "[ ]" 1
4 1 4 CYS HA 1 4 CYS QB 2.500 . 2.500 2.166 2.166 2.166 . 0 0 "[ ]" 1
5 1 3 SER HA 1 4 CYS H 2.500 . 2.500 2.392 2.392 2.392 . 0 0 "[ ]" 1
6 1 4 CYS H 1 4 CYS QB 4.970 . 4.970 2.158 2.158 2.158 . 0 0 "[ ]" 1
7 1 4 CYS H 1 85 CYS HB2 5.500 . 5.500 4.322 4.322 4.322 . 0 0 "[ ]" 1
8 1 3 SER QB 1 4 CYS H 2.750 . 2.750 2.735 2.735 2.735 . 0 0 "[ ]" 1
9 1 4 CYS HA 1 5 SER H 2.500 . 2.500 2.375 2.375 2.375 . 0 0 "[ ]" 1
10 1 4 CYS QB 1 5 SER H 3.040 . 3.040 3.108 3.108 3.108 0.068 1 0 "[ ]" 1
11 1 6 VAL HA 1 24 VAL HA 3.040 . 3.040 2.297 2.297 2.297 . 0 0 "[ ]" 1
12 1 6 VAL HA 1 6 VAL QG 3.700 . 3.700 2.370 2.370 2.370 . 0 0 "[ ]" 1
13 1 5 SER HA 1 6 VAL H 2.500 . 2.500 2.219 2.219 2.219 . 0 0 "[ ]" 1
14 1 6 VAL H 1 6 VAL QG 3.350 . 3.350 2.269 2.269 2.269 . 0 0 "[ ]" 1
15 1 6 VAL QG 1 85 CYS HB3 2.500 . 2.500 2.599 2.599 2.599 0.099 1 0 "[ ]" 1
16 1 7 SER H 1 23 SER H 4.080 . 4.080 2.571 2.571 2.571 . 0 0 "[ ]" 1
17 1 7 SER H 1 7 SER QB 3.700 . 3.700 2.942 2.942 2.942 . 0 0 "[ ]" 1
18 1 7 SER HA 1 8 ALA H 2.500 . 2.500 2.257 2.257 2.257 . 0 0 "[ ]" 1
19 1 9 VAL H 1 21 THR H 4.080 . 4.080 3.119 3.119 3.119 . 0 0 "[ ]" 1
20 1 9 VAL H 1 20 VAL QG 3.700 . 3.700 2.349 2.349 2.349 . 0 0 "[ ]" 1
21 1 9 VAL HA 1 9 VAL MG2 2.500 . 2.500 2.542 2.542 2.542 0.042 1 0 "[ ]" 1
22 1 9 VAL HA 1 9 VAL MG1 3.040 . 3.040 2.029 2.029 2.029 . 0 0 "[ ]" 1
23 1 10 ARG QB 1 10 ARG HE 4.510 . 4.510 2.827 2.827 2.827 . 0 0 "[ ]" 1
24 1 10 ARG QD 1 10 ARG HE 2.750 . 2.750 2.406 2.406 2.406 . 0 0 "[ ]" 1
25 1 10 ARG HE 1 10 ARG QG 5.500 . 5.500 2.581 2.581 2.581 . 0 0 "[ ]" 1
26 1 9 VAL HA 1 10 ARG H 2.500 . 2.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
27 1 10 ARG H 1 10 ARG QB 3.700 . 3.700 2.723 2.723 2.723 . 0 0 "[ ]" 1
28 1 10 ARG HA 1 10 ARG QB 4.080 . 4.080 2.264 2.264 2.264 . 0 0 "[ ]" 1
29 1 10 ARG QB 1 10 ARG QD 4.510 . 4.510 1.943 1.943 1.943 . 0 0 "[ ]" 1
30 1 10 ARG HA 1 10 ARG QG 4.510 . 4.510 2.625 2.625 2.625 . 0 0 "[ ]" 1
31 1 10 ARG HA 1 11 GLY H 2.500 . 2.500 2.559 2.559 2.559 0.059 1 0 "[ ]" 1
32 1 12 GLU HA 1 12 GLU HB3 2.750 . 2.750 2.646 2.646 2.646 . 0 0 "[ ]" 1
33 1 12 GLU HA 1 12 GLU QG 3.700 . 3.700 2.086 2.086 2.086 . 0 0 "[ ]" 1
34 1 12 GLU H 1 12 GLU HB2 3.040 . 3.040 2.367 2.367 2.367 . 0 0 "[ ]" 1
35 1 12 GLU H 1 12 GLU QG 4.970 . 4.970 2.560 2.560 2.560 . 0 0 "[ ]" 1
36 1 11 GLY QA 1 12 GLU H 2.500 . 2.500 2.325 2.325 2.325 . 0 0 "[ ]" 1
37 1 12 GLU H 1 19 ASN HB3 4.080 . 4.080 3.854 3.854 3.854 . 0 0 "[ ]" 1
38 1 12 GLU HA 1 13 GLU H 2.500 . 2.500 2.409 2.409 2.409 . 0 0 "[ ]" 1
39 1 13 GLU HA 1 13 GLU QB 5.500 . 5.500 2.194 2.194 2.194 . 0 0 "[ ]" 1
40 1 14 TRP HA 1 14 TRP HD1 4.080 . 4.080 3.015 3.015 3.015 . 0 0 "[ ]" 1
41 1 14 TRP HB3 1 14 TRP HD1 3.040 . 3.040 2.676 2.676 2.676 . 0 0 "[ ]" 1
42 1 14 TRP HH2 1 19 ASN QD 3.700 . 3.700 1.945 1.945 1.945 . 0 0 "[ ]" 1
43 1 14 TRP H 1 14 TRP HE3 3.700 . 3.700 3.057 3.057 3.057 . 0 0 "[ ]" 1
44 1 13 GLU HA 1 14 TRP HE3 4.080 . 4.080 3.182 3.182 3.182 . 0 0 "[ ]" 1
45 1 14 TRP HE3 1 18 PHE HA 3.040 . 3.040 2.669 2.669 2.669 . 0 0 "[ ]" 1
46 1 14 TRP HZ3 1 18 PHE HA 4.510 . 4.510 3.883 3.883 3.883 . 0 0 "[ ]" 1
47 1 14 TRP HZ3 1 71 THR MG 4.510 . 4.510 1.899 1.899 1.899 0.001 1 0 "[ ]" 1
48 1 15 ALA H 1 16 ASP H 4.510 . 4.510 2.379 2.379 2.379 . 0 0 "[ ]" 1
49 1 15 ALA H 1 15 ALA MB 2.500 . 2.500 2.297 2.297 2.297 . 0 0 "[ ]" 1
50 1 14 TRP HB3 1 15 ALA H 4.970 . 4.970 2.002 2.002 2.002 . 0 0 "[ ]" 1
51 1 16 ASP HA 1 16 ASP QB 3.040 . 3.040 2.386 2.386 2.386 . 0 0 "[ ]" 1
52 1 16 ASP H 1 17 ARG H 3.040 . 3.040 2.372 2.372 2.372 . 0 0 "[ ]" 1
53 1 15 ALA MB 1 16 ASP H 3.350 . 3.350 2.418 2.418 2.418 . 0 0 "[ ]" 1
54 1 16 ASP H 1 16 ASP QB 4.080 . 4.080 2.409 2.409 2.409 . 0 0 "[ ]" 1
55 1 17 ARG HA 1 73 TYR HA 3.350 . 3.350 2.771 2.771 2.771 . 0 0 "[ ]" 1
56 1 17 ARG HA 1 71 THR MG 5.500 . 5.500 4.582 4.582 4.582 . 0 0 "[ ]" 1
57 1 16 ASP HA 1 17 ARG H 4.510 . 4.510 3.488 3.488 3.488 . 0 0 "[ ]" 1
58 1 13 GLU HA 1 18 PHE HA 3.040 . 3.040 2.320 2.320 2.320 . 0 0 "[ ]" 1
59 1 13 GLU QB 1 18 PHE HA 5.500 . 5.500 2.246 2.246 2.246 . 0 0 "[ ]" 1
60 1 18 PHE HA 1 18 PHE QB 2.500 . 2.500 2.199 2.199 2.199 . 0 0 "[ ]" 1
61 1 17 ARG HA 1 18 PHE H 2.500 . 2.500 2.357 2.357 2.357 . 0 0 "[ ]" 1
62 1 18 PHE H 1 73 TYR HA 5.500 . 5.500 3.809 3.809 3.809 . 0 0 "[ ]" 1
63 1 18 PHE H 1 18 PHE QB 5.500 . 5.500 2.942 2.942 2.942 . 0 0 "[ ]" 1
64 1 18 PHE H 1 18 PHE QD 3.700 . 3.700 2.526 2.526 2.526 . 0 0 "[ ]" 1
65 1 18 PHE HA 1 18 PHE QD 4.970 . 4.970 3.702 3.702 3.702 . 0 0 "[ ]" 1
66 1 17 ARG HA 1 18 PHE QD 4.510 . 4.510 3.460 3.460 3.460 . 0 0 "[ ]" 1
67 1 18 PHE QD 1 20 VAL MG2 2.750 . 2.750 2.474 2.474 2.474 . 0 0 "[ ]" 1
68 1 18 PHE QE 1 81 PRO QD 3.040 . 3.040 1.902 1.902 1.902 . 0 0 "[ ]" 1
69 1 18 PHE QE 1 20 VAL MG1 5.500 . 5.500 4.595 4.595 4.595 . 0 0 "[ ]" 1
70 1 18 PHE QE 1 20 VAL MG2 2.500 . 2.500 2.483 2.483 2.483 . 0 0 "[ ]" 1
71 1 18 PHE HZ 1 81 PRO QD 2.750 . 2.750 1.950 1.950 1.950 . 0 0 "[ ]" 1
72 1 19 ASN HA 1 71 THR HA 3.040 . 3.040 2.451 2.451 2.451 . 0 0 "[ ]" 1
73 1 19 ASN HA 1 71 THR MG 5.500 . 5.500 3.528 3.528 3.528 . 0 0 "[ ]" 1
74 1 18 PHE HA 1 19 ASN H 2.500 . 2.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
75 1 18 PHE QB 1 19 ASN H 2.750 . 2.750 2.626 2.626 2.626 . 0 0 "[ ]" 1
76 1 19 ASN H 1 19 ASN HB3 3.700 . 3.700 2.996 2.996 2.996 . 0 0 "[ ]" 1
77 1 19 ASN HB3 1 19 ASN QD 3.350 . 3.350 3.324 3.324 3.324 . 0 0 "[ ]" 1
78 1 19 ASN HA 1 20 VAL H 2.500 . 2.500 2.520 2.520 2.520 0.020 1 0 "[ ]" 1
79 1 20 VAL H 1 20 VAL HB 4.080 . 4.080 3.081 3.081 3.081 . 0 0 "[ ]" 1
80 1 20 VAL H 1 70 VAL H 4.080 . 4.080 2.817 2.817 2.817 . 0 0 "[ ]" 1
81 1 20 VAL H 1 20 VAL MG1 5.500 . 5.500 4.024 4.024 4.024 . 0 0 "[ ]" 1
82 1 20 VAL H 1 20 VAL QG 4.080 . 4.080 2.551 2.551 2.551 . 0 0 "[ ]" 1
83 1 10 ARG HA 1 20 VAL MG1 3.700 . 3.700 2.859 2.859 2.859 . 0 0 "[ ]" 1
84 1 10 ARG HA 1 20 VAL MG2 3.700 . 3.700 3.747 3.747 3.747 0.047 1 0 "[ ]" 1
85 1 20 VAL HA 1 20 VAL MG1 2.750 . 2.750 2.262 2.262 2.262 . 0 0 "[ ]" 1
86 1 20 VAL HA 1 20 VAL MG2 3.350 . 3.350 2.599 2.599 2.599 . 0 0 "[ ]" 1
87 1 21 THR H 1 21 THR HB 3.350 . 3.350 2.600 2.600 2.600 . 0 0 "[ ]" 1
88 1 20 VAL HA 1 21 THR H 2.500 . 2.500 2.332 2.332 2.332 . 0 0 "[ ]" 1
89 1 21 THR H 1 21 THR MG 5.500 . 5.500 3.832 3.832 3.832 . 0 0 "[ ]" 1
90 1 20 VAL MG1 1 21 THR H 3.040 . 3.040 1.885 1.885 1.885 0.015 1 0 "[ ]" 1
91 1 20 VAL MG2 1 21 THR H 4.970 . 4.970 4.078 4.078 4.078 . 0 0 "[ ]" 1
92 1 22 TYR HH 1 72 PHE HZ 4.510 . 4.510 4.519 4.519 4.519 0.009 1 0 "[ ]" 1
93 1 22 TYR HH 1 81 PRO HA 5.500 . 5.500 5.040 5.040 5.040 . 0 0 "[ ]" 1
94 1 8 ALA MB 1 22 TYR HH 3.700 . 3.700 3.710 3.710 3.710 0.010 1 0 "[ ]" 1
95 1 22 TYR HH 1 72 PHE QE 4.080 . 4.080 3.744 3.744 3.744 . 0 0 "[ ]" 1
96 1 22 TYR HH 1 34 LEU QD 5.500 . 5.500 3.881 3.881 3.881 . 0 0 "[ ]" 1
97 1 22 TYR HH 1 81 PRO QD 3.350 . 3.350 3.317 3.317 3.317 . 0 0 "[ ]" 1
98 1 22 TYR HH 1 81 PRO QG 2.500 . 2.500 2.481 2.481 2.481 . 0 0 "[ ]" 1
99 1 22 TYR H 1 22 TYR HB2 3.700 . 3.700 2.496 2.496 2.496 . 0 0 "[ ]" 1
100 1 22 TYR H 1 22 TYR QD 4.080 . 4.080 2.655 2.655 2.655 . 0 0 "[ ]" 1
101 1 21 THR MG 1 22 TYR H 3.350 . 3.350 3.255 3.255 3.255 . 0 0 "[ ]" 1
102 1 8 ALA HA 1 22 TYR QD 4.510 . 4.510 1.943 1.943 1.943 . 0 0 "[ ]" 1
103 1 8 ALA MB 1 22 TYR QD 2.500 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 1
104 1 8 ALA MB 1 22 TYR QE 2.750 . 2.750 1.908 1.908 1.908 . 0 0 "[ ]" 1
105 1 23 SER HA 1 23 SER QB 3.700 . 3.700 2.383 2.383 2.383 . 0 0 "[ ]" 1
106 1 22 TYR HA 1 23 SER H 2.500 . 2.500 2.279 2.279 2.279 . 0 0 "[ ]" 1
107 1 23 SER H 1 23 SER QB 3.700 . 3.700 2.575 2.575 2.575 . 0 0 "[ ]" 1
108 1 22 TYR HB3 1 23 SER H 4.970 . 4.970 2.931 2.931 2.931 . 0 0 "[ ]" 1
109 1 6 VAL QG 1 23 SER H 4.970 . 4.970 4.699 4.699 4.699 . 0 0 "[ ]" 1
110 1 24 VAL H 1 67 SER HA 4.970 . 4.970 3.165 3.165 3.165 . 0 0 "[ ]" 1
111 1 24 VAL H 1 24 VAL HB 3.040 . 3.040 2.455 2.455 2.455 . 0 0 "[ ]" 1
112 1 24 VAL H 1 24 VAL MG2 3.040 . 3.040 3.085 3.085 3.085 0.045 1 0 "[ ]" 1
113 1 24 VAL H 1 24 VAL MG1 5.500 . 5.500 3.723 3.723 3.723 . 0 0 "[ ]" 1
114 1 23 SER HA 1 24 VAL MG2 4.510 . 4.510 3.944 3.944 3.944 . 0 0 "[ ]" 1
115 1 23 SER HA 1 24 VAL MG1 5.500 . 5.500 5.437 5.437 5.437 . 0 0 "[ ]" 1
116 1 6 VAL HA 1 24 VAL MG1 4.510 . 4.510 3.934 3.934 3.934 . 0 0 "[ ]" 1
117 1 6 VAL HA 1 24 VAL MG2 4.510 . 4.510 2.408 2.408 2.408 . 0 0 "[ ]" 1
118 1 6 VAL HB 1 24 VAL MG2 3.700 . 3.700 3.258 3.258 3.258 . 0 0 "[ ]" 1
119 1 6 VAL HB 1 24 VAL MG1 5.500 . 5.500 5.261 5.261 5.261 . 0 0 "[ ]" 1
120 1 24 VAL HA 1 24 VAL MG1 3.040 . 3.040 2.582 2.582 2.582 . 0 0 "[ ]" 1
121 1 24 VAL HA 1 24 VAL MG2 3.040 . 3.040 2.072 2.072 2.072 . 0 0 "[ ]" 1
122 1 6 VAL QG 1 24 VAL MG2 2.500 . 2.500 2.476 2.476 2.476 . 0 0 "[ ]" 1
123 1 6 VAL QG 1 24 VAL MG1 3.350 . 3.350 3.395 3.395 3.395 0.045 1 0 "[ ]" 1
124 1 5 SER H 1 25 SER H 3.700 . 3.700 3.733 3.733 3.733 0.033 1 0 "[ ]" 1
125 1 6 VAL HA 1 25 SER H 4.510 . 4.510 4.017 4.017 4.017 . 0 0 "[ ]" 1
126 1 24 VAL HA 1 25 SER H 2.500 . 2.500 2.354 2.354 2.354 . 0 0 "[ ]" 1
127 1 25 SER H 1 25 SER QB 4.080 . 4.080 2.252 2.252 2.252 . 0 0 "[ ]" 1
128 1 6 VAL QG 1 25 SER H 4.510 . 4.510 4.317 4.317 4.317 . 0 0 "[ ]" 1
129 1 24 VAL MG2 1 25 SER H 5.500 . 5.500 3.612 3.612 3.612 . 0 0 "[ ]" 1
130 1 24 VAL MG1 1 25 SER H 3.350 . 3.350 2.110 2.110 2.110 . 0 0 "[ ]" 1
131 1 25 SER HA 1 26 GLY H 4.080 . 4.080 3.577 3.577 3.577 . 0 0 "[ ]" 1
132 1 27 SER HA 1 27 SER QB 4.970 . 4.970 2.353 2.353 2.353 . 0 0 "[ ]" 1
133 1 26 GLY QA 1 27 SER H 4.510 . 4.510 2.702 2.702 2.702 . 0 0 "[ ]" 1
134 1 27 SER H 1 27 SER QB 3.350 . 3.350 2.483 2.483 2.483 . 0 0 "[ ]" 1
135 1 24 VAL MG2 1 27 SER H 4.080 . 4.080 4.110 4.110 4.110 0.030 1 0 "[ ]" 1
136 1 28 SER HA 1 28 SER QB 2.750 . 2.750 2.531 2.531 2.531 . 0 0 "[ ]" 1
137 1 26 GLY H 1 28 SER H 5.500 . 5.500 5.034 5.034 5.034 . 0 0 "[ ]" 1
138 1 28 SER H 1 29 SER H 5.500 . 5.500 2.918 2.918 2.918 . 0 0 "[ ]" 1
139 1 29 SER HA 1 30 TRP H 2.500 . 2.500 2.285 2.285 2.285 . 0 0 "[ ]" 1
140 1 29 SER QB 1 30 TRP H 4.510 . 4.510 3.884 3.884 3.884 . 0 0 "[ ]" 1
141 1 30 TRP H 1 30 TRP QB 4.510 . 4.510 2.164 2.164 2.164 . 0 0 "[ ]" 1
142 1 30 TRP HE1 1 66 ASN HA 2.750 . 2.750 2.761 2.761 2.761 0.011 1 0 "[ ]" 1
143 1 24 VAL HB 1 30 TRP HE1 4.970 . 4.970 4.431 4.431 4.431 . 0 0 "[ ]" 1
144 1 30 TRP HE1 1 59 ALA MB 4.510 . 4.510 4.630 4.630 4.630 0.120 1 0 "[ ]" 1
145 1 30 TRP HE1 1 66 ASN HB3 4.970 . 4.970 4.844 4.844 4.844 . 0 0 "[ ]" 1
146 1 30 TRP QB 1 30 TRP HE3 3.350 . 3.350 2.762 2.762 2.762 . 0 0 "[ ]" 1
147 1 24 VAL MG1 1 30 TRP HE1 3.700 . 3.700 3.791 3.791 3.791 0.091 1 0 "[ ]" 1
148 1 30 TRP HH2 1 59 ALA MB 4.970 . 4.970 4.019 4.019 4.019 . 0 0 "[ ]" 1
149 1 30 TRP HZ3 1 59 ALA MB 2.750 . 2.750 2.728 2.728 2.728 . 0 0 "[ ]" 1
150 1 30 TRP HA 1 31 VAL H 2.500 . 2.500 2.156 2.156 2.156 . 0 0 "[ ]" 1
151 1 31 VAL H 1 31 VAL QG 4.510 . 4.510 2.923 2.923 2.923 . 0 0 "[ ]" 1
152 1 32 VAL HA 1 32 VAL QG 3.700 . 3.700 2.339 2.339 2.339 . 0 0 "[ ]" 1
153 1 30 TRP HZ3 1 32 VAL HB 5.500 . 5.500 3.035 3.035 3.035 . 0 0 "[ ]" 1
154 1 32 VAL H 1 59 ALA H 4.080 . 4.080 2.919 2.919 2.919 . 0 0 "[ ]" 1
155 1 32 VAL H 1 58 THR HA 5.500 . 5.500 4.425 4.425 4.425 . 0 0 "[ ]" 1
156 1 31 VAL HA 1 32 VAL H 3.350 . 3.350 2.936 2.936 2.936 . 0 0 "[ ]" 1
157 1 32 VAL H 1 59 ALA MB 4.970 . 4.970 2.903 2.903 2.903 . 0 0 "[ ]" 1
158 1 30 TRP HE3 1 32 VAL H 3.700 . 3.700 2.521 2.521 2.521 . 0 0 "[ ]" 1
159 1 30 TRP HZ3 1 32 VAL H 5.500 . 5.500 3.983 3.983 3.983 . 0 0 "[ ]" 1
160 1 30 TRP HZ3 1 32 VAL QG 3.350 . 3.350 1.839 1.839 1.839 0.061 1 0 "[ ]" 1
161 1 33 THR H 1 33 THR HB 4.080 . 4.080 3.457 3.457 3.457 . 0 0 "[ ]" 1
162 1 33 THR H 1 84 THR H 3.700 . 3.700 2.694 2.694 2.694 . 0 0 "[ ]" 1
163 1 34 LEU HA 1 34 LEU QD 4.080 . 4.080 2.778 2.778 2.778 . 0 0 "[ ]" 1
164 1 34 LEU H 1 34 LEU HG 4.080 . 4.080 3.018 3.018 3.018 . 0 0 "[ ]" 1
165 1 33 THR HA 1 34 LEU H 3.040 . 3.040 2.215 2.215 2.215 . 0 0 "[ ]" 1
166 1 34 LEU H 1 58 THR HA 4.970 . 4.970 3.262 3.262 3.262 . 0 0 "[ ]" 1
167 1 34 LEU H 1 57 VAL H 4.080 . 4.080 3.246 3.246 3.246 . 0 0 "[ ]" 1
168 1 34 LEU H 1 34 LEU QB 3.350 . 3.350 2.281 2.281 2.281 . 0 0 "[ ]" 1
169 1 34 LEU H 1 34 LEU QD 4.510 . 4.510 2.545 2.545 2.545 . 0 0 "[ ]" 1
170 1 33 THR MG 1 34 LEU H 3.700 . 3.700 3.571 3.571 3.571 . 0 0 "[ ]" 1
171 1 35 GLY H 1 83 ALA HA 4.510 . 4.510 4.039 4.039 4.039 . 0 0 "[ ]" 1
172 1 36 LEU HA 1 36 LEU QD 3.040 . 3.040 2.072 2.072 2.072 . 0 0 "[ ]" 1
173 1 36 LEU H 1 56 THR HA 4.510 . 4.510 4.366 4.366 4.366 . 0 0 "[ ]" 1
174 1 35 GLY QA 1 36 LEU H 2.500 . 2.500 2.195 2.195 2.195 . 0 0 "[ ]" 1
175 1 36 LEU H 1 36 LEU QD 3.040 . 3.040 2.874 2.874 2.874 . 0 0 "[ ]" 1
176 1 37 ASN H 1 37 ASN HB2 4.080 . 4.080 2.456 2.456 2.456 . 0 0 "[ ]" 1
177 1 37 ASN H 1 37 ASN QD 4.080 . 4.080 3.487 3.487 3.487 . 0 0 "[ ]" 1
178 1 37 ASN QD 1 79 ALA MB 3.040 . 3.040 2.527 2.527 2.527 . 0 0 "[ ]" 1
179 1 37 ASN HB2 1 37 ASN QD 3.040 . 3.040 2.251 2.251 2.251 . 0 0 "[ ]" 1
180 1 36 LEU HA 1 37 ASN QD 5.500 . 5.500 3.860 3.860 3.860 . 0 0 "[ ]" 1
181 1 37 ASN HA 1 38 GLY H 3.040 . 3.040 2.611 2.611 2.611 . 0 0 "[ ]" 1
182 1 39 GLY H 1 40 GLN H 4.080 . 4.080 3.367 3.367 3.367 . 0 0 "[ ]" 1
183 1 39 GLY QA 1 40 GLN H 4.510 . 4.510 2.515 2.515 2.515 . 0 0 "[ ]" 1
184 1 40 GLN H 1 40 GLN HB2 3.040 . 3.040 2.705 2.705 2.705 . 0 0 "[ ]" 1
185 1 40 GLN H 1 40 GLN QG 2.750 . 2.750 1.911 1.911 1.911 . 0 0 "[ ]" 1
186 1 40 GLN HA 1 40 GLN QE 4.970 . 4.970 4.417 4.417 4.417 . 0 0 "[ ]" 1
187 1 40 GLN QE 1 40 GLN QG 3.350 . 3.350 2.704 2.704 2.704 . 0 0 "[ ]" 1
188 1 41 SER HA 1 54 SER HA 3.350 . 3.350 3.271 3.271 3.271 . 0 0 "[ ]" 1
189 1 41 SER HA 1 41 SER QB 2.500 . 2.500 2.178 2.178 2.178 . 0 0 "[ ]" 1
190 1 41 SER H 1 41 SER QB 5.500 . 5.500 3.014 3.014 3.014 . 0 0 "[ ]" 1
191 1 41 SER H 1 73 TYR HB2 4.510 . 4.510 2.559 2.559 2.559 . 0 0 "[ ]" 1
192 1 40 GLN HA 1 41 SER H 2.500 . 2.500 2.196 2.196 2.196 . 0 0 "[ ]" 1
193 1 41 SER HA 1 42 VAL H 2.500 . 2.500 2.401 2.401 2.401 . 0 0 "[ ]" 1
194 1 42 VAL H 1 42 VAL HB 2.750 . 2.750 2.449 2.449 2.449 . 0 0 "[ ]" 1
195 1 41 SER QB 1 42 VAL H 3.040 . 3.040 2.708 2.708 2.708 . 0 0 "[ ]" 1
196 1 42 VAL H 1 42 VAL MG1 4.080 . 4.080 3.776 3.776 3.776 . 0 0 "[ ]" 1
197 1 42 VAL H 1 42 VAL MG2 2.500 . 2.500 2.485 2.485 2.485 . 0 0 "[ ]" 1
198 1 42 VAL HA 1 42 VAL MG1 2.500 . 2.500 2.322 2.322 2.322 . 0 0 "[ ]" 1
199 1 42 VAL HA 1 42 VAL MG2 2.500 . 2.500 2.227 2.227 2.227 . 0 0 "[ ]" 1
200 1 43 GLN HA 1 43 GLN QG 4.080 . 4.080 2.337 2.337 2.337 . 0 0 "[ ]" 1
201 1 43 GLN H 1 72 PHE HA 4.080 . 4.080 3.994 3.994 3.994 . 0 0 "[ ]" 1
202 1 43 GLN H 1 44 SER H 3.040 . 3.040 2.161 2.161 2.161 . 0 0 "[ ]" 1
203 1 42 VAL HA 1 43 GLN H 2.500 . 2.500 2.229 2.229 2.229 . 0 0 "[ ]" 1
204 1 43 GLN H 1 43 GLN HB3 3.700 . 3.700 2.583 2.583 2.583 . 0 0 "[ ]" 1
205 1 42 VAL MG1 1 43 GLN H 3.700 . 3.700 2.180 2.180 2.180 . 0 0 "[ ]" 1
206 1 43 GLN H 1 70 VAL QG 5.500 . 5.500 3.360 3.360 3.360 . 0 0 "[ ]" 1
207 1 43 GLN QE 1 43 GLN QG 3.700 . 3.700 2.285 2.285 2.285 . 0 0 "[ ]" 1
208 1 43 GLN HA 1 44 SER H 4.970 . 4.970 3.565 3.565 3.565 . 0 0 "[ ]" 1
209 1 43 GLN HB3 1 44 SER H 3.350 . 3.350 2.527 2.527 2.527 . 0 0 "[ ]" 1
210 1 44 SER H 1 44 SER QB 3.700 . 3.700 3.393 3.393 3.393 . 0 0 "[ ]" 1
211 1 44 SER HA 1 45 SER H 2.500 . 2.500 2.392 2.392 2.392 . 0 0 "[ ]" 1
212 1 44 SER QB 1 45 SER H 2.750 . 2.750 2.614 2.614 2.614 . 0 0 "[ ]" 1
213 1 46 TRP HB2 1 46 TRP HD1 3.350 . 3.350 2.689 2.689 2.689 . 0 0 "[ ]" 1
214 1 46 TRP HD1 1 47 ASN QB 3.700 . 3.700 1.900 1.900 1.900 0.000 1 0 "[ ]" 1
215 1 46 TRP H 1 69 GLY H 4.510 . 4.510 3.074 3.074 3.074 . 0 0 "[ ]" 1
216 1 45 SER HA 1 46 TRP H 2.500 . 2.500 2.506 2.506 2.506 0.006 1 0 "[ ]" 1
217 1 45 SER QB 1 46 TRP H 3.040 . 3.040 2.331 2.331 2.331 . 0 0 "[ ]" 1
218 1 46 TRP H 1 46 TRP HE3 4.080 . 4.080 3.516 3.516 3.516 . 0 0 "[ ]" 1
219 1 46 TRP HE1 1 69 GLY QA 4.970 . 4.970 3.467 3.467 3.467 . 0 0 "[ ]" 1
220 1 46 TRP HZ2 1 69 GLY QA 4.080 . 4.080 2.660 2.660 2.660 . 0 0 "[ ]" 1
221 1 47 ASN H 1 48 ALA H 3.700 . 3.700 2.450 2.450 2.450 . 0 0 "[ ]" 1
222 1 47 ASN H 1 47 ASN HA 2.500 . 2.500 2.360 2.360 2.360 . 0 0 "[ ]" 1
223 1 47 ASN HA 1 48 ALA H 4.510 . 4.510 3.019 3.019 3.019 . 0 0 "[ ]" 1
224 1 48 ALA H 1 48 ALA MB 3.350 . 3.350 3.000 3.000 3.000 . 0 0 "[ ]" 1
225 1 48 ALA HA 1 49 ALA H 2.750 . 2.750 2.479 2.479 2.479 . 0 0 "[ ]" 1
226 1 49 ALA H 1 60 ARG H 3.700 . 3.700 2.974 2.974 2.974 . 0 0 "[ ]" 1
227 1 48 ALA MB 1 49 ALA H 3.040 . 3.040 2.345 2.345 2.345 . 0 0 "[ ]" 1
228 1 49 ALA H 1 49 ALA MB 3.350 . 3.350 2.450 2.450 2.450 . 0 0 "[ ]" 1
229 1 50 LEU HA 1 59 ALA HA 3.040 . 3.040 2.517 2.517 2.517 . 0 0 "[ ]" 1
230 1 50 LEU HA 1 50 LEU QD 4.510 . 4.510 3.020 3.020 3.020 . 0 0 "[ ]" 1
231 1 50 LEU H 1 50 LEU QD 4.510 . 4.510 2.276 2.276 2.276 . 0 0 "[ ]" 1
232 1 51 THR H 1 59 ALA HA 5.500 . 5.500 3.991 3.991 3.991 . 0 0 "[ ]" 1
233 1 50 LEU HA 1 51 THR H 2.500 . 2.500 2.322 2.322 2.322 . 0 0 "[ ]" 1
234 1 51 THR H 1 58 THR H 4.510 . 4.510 2.223 2.223 2.223 . 0 0 "[ ]" 1
235 1 51 THR H 1 51 THR HB 3.700 . 3.700 2.736 2.736 2.736 . 0 0 "[ ]" 1
236 1 51 THR H 1 51 THR MG 5.500 . 5.500 3.889 3.889 3.889 . 0 0 "[ ]" 1
237 1 51 THR H 1 57 VAL MG1 4.510 . 4.510 1.898 1.898 1.898 0.002 1 0 "[ ]" 1
238 1 51 THR HA 1 51 THR MG 2.750 . 2.750 2.140 2.140 2.140 . 0 0 "[ ]" 1
239 1 51 THR HA 1 52 GLY H 2.500 . 2.500 2.193 2.193 2.193 . 0 0 "[ ]" 1
240 1 51 THR MG 1 52 GLY H 3.700 . 3.700 2.671 2.671 2.671 . 0 0 "[ ]" 1
241 1 53 SER H 1 54 SER H 3.350 . 3.350 1.918 1.918 1.918 . 0 0 "[ ]" 1
242 1 53 SER QB 1 54 SER H 5.500 . 5.500 3.766 3.766 3.766 . 0 0 "[ ]" 1
243 1 54 SER H 1 54 SER QB 4.510 . 4.510 3.509 3.509 3.509 . 0 0 "[ ]" 1
244 1 54 SER HA 1 55 GLY H 2.750 . 2.750 2.207 2.207 2.207 . 0 0 "[ ]" 1
245 1 55 GLY H 1 55 GLY QA 2.500 . 2.500 2.401 2.401 2.401 . 0 0 "[ ]" 1
246 1 36 LEU QD 1 55 GLY H 4.080 . 4.080 2.101 2.101 2.101 . 0 0 "[ ]" 1
247 1 56 THR H 1 56 THR HB 2.750 . 2.750 2.725 2.725 2.725 . 0 0 "[ ]" 1
248 1 55 GLY QA 1 56 THR H 2.500 . 2.500 2.270 2.270 2.270 . 0 0 "[ ]" 1
249 1 56 THR H 1 56 THR MG 4.970 . 4.970 3.887 3.887 3.887 . 0 0 "[ ]" 1
250 1 56 THR HA 1 56 THR MG 2.500 . 2.500 2.422 2.422 2.422 . 0 0 "[ ]" 1
251 1 56 THR HA 1 57 VAL H 2.500 . 2.500 2.208 2.208 2.208 . 0 0 "[ ]" 1
252 1 57 VAL H 1 57 VAL HB 3.350 . 3.350 2.305 2.305 2.305 . 0 0 "[ ]" 1
253 1 57 VAL HA 1 57 VAL MG1 3.040 . 3.040 2.673 2.673 2.673 . 0 0 "[ ]" 1
254 1 33 THR HA 1 58 THR HA 3.700 . 3.700 2.563 2.563 2.563 . 0 0 "[ ]" 1
255 1 58 THR HA 1 58 THR MG 3.040 . 3.040 2.307 2.307 2.307 . 0 0 "[ ]" 1
256 1 57 VAL MG1 1 58 THR HA 4.510 . 4.510 3.124 3.124 3.124 . 0 0 "[ ]" 1
257 1 57 VAL HA 1 58 THR H 2.500 . 2.500 2.428 2.428 2.428 . 0 0 "[ ]" 1
258 1 58 THR H 1 58 THR MG 4.510 . 4.510 3.896 3.896 3.896 . 0 0 "[ ]" 1
259 1 57 VAL MG2 1 58 THR H 4.970 . 4.970 3.356 3.356 3.356 . 0 0 "[ ]" 1
260 1 57 VAL MG1 1 58 THR H 3.350 . 3.350 1.889 1.889 1.889 0.011 1 0 "[ ]" 1
261 1 58 THR HA 1 59 ALA H 2.500 . 2.500 2.294 2.294 2.294 . 0 0 "[ ]" 1
262 1 58 THR HB 1 59 ALA H 4.510 . 4.510 3.965 3.965 3.965 . 0 0 "[ ]" 1
263 1 59 ALA H 1 59 ALA MB 3.040 . 3.040 2.120 2.120 2.120 . 0 0 "[ ]" 1
264 1 58 THR MG 1 59 ALA H 4.080 . 4.080 1.955 1.955 1.955 . 0 0 "[ ]" 1
265 1 59 ALA HA 1 60 ARG H 2.500 . 2.500 2.335 2.335 2.335 . 0 0 "[ ]" 1
266 1 50 LEU HA 1 60 ARG H 4.510 . 4.510 3.628 3.628 3.628 . 0 0 "[ ]" 1
267 1 59 ALA MB 1 60 ARG H 4.080 . 4.080 2.735 2.735 2.735 . 0 0 "[ ]" 1
268 1 60 ARG H 1 60 ARG QB 3.700 . 3.700 2.572 2.572 2.572 . 0 0 "[ ]" 1
269 1 60 ARG H 1 60 ARG QG 4.970 . 4.970 3.800 3.800 3.800 . 0 0 "[ ]" 1
270 1 60 ARG HA 1 60 ARG QG 4.510 . 4.510 2.164 2.164 2.164 . 0 0 "[ ]" 1
271 1 60 ARG HA 1 61 PRO QD 3.350 . 3.350 1.879 1.879 1.879 0.021 1 0 "[ ]" 1
272 1 62 ASN H 1 63 GLY H 4.080 . 4.080 1.924 1.924 1.924 . 0 0 "[ ]" 1
273 1 61 PRO HA 1 62 ASN H 2.750 . 2.750 2.332 2.332 2.332 . 0 0 "[ ]" 1
274 1 62 ASN H 1 64 SER H 5.500 . 5.500 3.186 3.186 3.186 . 0 0 "[ ]" 1
275 1 62 ASN H 1 62 ASN QB 5.500 . 5.500 3.140 3.140 3.140 . 0 0 "[ ]" 1
276 1 62 ASN HA 1 62 ASN QB 2.500 . 2.500 2.198 2.198 2.198 . 0 0 "[ ]" 1
277 1 62 ASN QB 1 62 ASN QD 2.500 . 2.500 2.314 2.314 2.314 . 0 0 "[ ]" 1
278 1 62 ASN HA 1 63 GLY H 4.510 . 4.510 3.077 3.077 3.077 . 0 0 "[ ]" 1
279 1 63 GLY H 1 64 SER H 3.700 . 3.700 2.787 2.787 2.787 . 0 0 "[ ]" 1
280 1 64 SER H 1 65 GLY H 4.080 . 4.080 3.654 3.654 3.654 . 0 0 "[ ]" 1
281 1 66 ASN H 1 67 SER H 3.350 . 3.350 1.894 1.894 1.894 0.006 1 0 "[ ]" 1
282 1 66 ASN H 1 66 ASN QB 3.040 . 3.040 2.719 2.719 2.719 . 0 0 "[ ]" 1
283 1 66 ASN HA 1 66 ASN QB 3.350 . 3.350 2.295 2.295 2.295 . 0 0 "[ ]" 1
284 1 66 ASN QB 1 66 ASN QD 2.750 . 2.750 2.423 2.423 2.423 . 0 0 "[ ]" 1
285 1 24 VAL MG2 1 66 ASN QD 4.970 . 4.970 4.208 4.208 4.208 . 0 0 "[ ]" 1
286 1 24 VAL MG1 1 66 ASN QD 2.500 . 2.500 2.499 2.499 2.499 . 0 0 "[ ]" 1
287 1 23 SER HA 1 67 SER HA 3.350 . 3.350 2.353 2.353 2.353 . 0 0 "[ ]" 1
288 1 67 SER HA 1 67 SER QB 3.350 . 3.350 2.198 2.198 2.198 . 0 0 "[ ]" 1
289 1 66 ASN HA 1 67 SER H 4.510 . 4.510 3.418 3.418 3.418 . 0 0 "[ ]" 1
290 1 67 SER H 1 68 PHE QD 4.970 . 4.970 4.990 4.990 4.990 0.020 1 0 "[ ]" 1
291 1 67 SER H 1 67 SER QB 3.700 . 3.700 2.961 2.961 2.961 . 0 0 "[ ]" 1
292 1 68 PHE HA 1 68 PHE QB 4.510 . 4.510 2.195 2.195 2.195 . 0 0 "[ ]" 1
293 1 23 SER HA 1 68 PHE H 5.500 . 5.500 3.885 3.885 3.885 . 0 0 "[ ]" 1
294 1 67 SER HA 1 68 PHE H 2.500 . 2.500 2.197 2.197 2.197 . 0 0 "[ ]" 1
295 1 68 PHE H 1 68 PHE QB 4.510 . 4.510 2.956 2.956 2.956 . 0 0 "[ ]" 1
296 1 68 PHE H 1 68 PHE QD 3.350 . 3.350 2.788 2.788 2.788 . 0 0 "[ ]" 1
297 1 68 PHE HA 1 68 PHE QD 4.510 . 4.510 3.666 3.666 3.666 . 0 0 "[ ]" 1
298 1 24 VAL MG2 1 68 PHE QD 4.080 . 4.080 3.413 3.413 3.413 . 0 0 "[ ]" 1
299 1 30 TRP HH2 1 68 PHE QD 4.080 . 4.080 3.041 3.041 3.041 . 0 0 "[ ]" 1
300 1 68 PHE HA 1 69 GLY H 3.040 . 3.040 2.256 2.256 2.256 . 0 0 "[ ]" 1
301 1 68 PHE QB 1 69 GLY H 3.040 . 3.040 2.964 2.964 2.964 . 0 0 "[ ]" 1
302 1 70 VAL HA 1 70 VAL QG 3.700 . 3.700 2.024 2.024 2.024 . 0 0 "[ ]" 1
303 1 21 THR HA 1 70 VAL H 4.970 . 4.970 4.178 4.178 4.178 . 0 0 "[ ]" 1
304 1 70 VAL H 1 70 VAL HB 4.080 . 4.080 2.858 2.858 2.858 . 0 0 "[ ]" 1
305 1 69 GLY QA 1 70 VAL H 3.040 . 3.040 2.256 2.256 2.256 . 0 0 "[ ]" 1
306 1 70 VAL H 1 70 VAL QG 3.700 . 3.700 2.940 2.940 2.940 . 0 0 "[ ]" 1
307 1 42 VAL HA 1 70 VAL QG 3.350 . 3.350 3.154 3.154 3.154 . 0 0 "[ ]" 1
308 1 42 VAL MG2 1 70 VAL QG 2.750 . 2.750 2.491 2.491 2.491 . 0 0 "[ ]" 1
309 1 42 VAL MG1 1 70 VAL QG 2.500 . 2.500 1.908 1.908 1.908 . 0 0 "[ ]" 1
310 1 44 SER H 1 71 THR H 4.510 . 4.510 2.742 2.742 2.742 . 0 0 "[ ]" 1
311 1 70 VAL HA 1 71 THR H 2.500 . 2.500 2.319 2.319 2.319 . 0 0 "[ ]" 1
312 1 71 THR H 1 71 THR MG 4.970 . 4.970 3.808 3.808 3.808 . 0 0 "[ ]" 1
313 1 70 VAL QG 1 71 THR H 3.040 . 3.040 2.056 2.056 2.056 . 0 0 "[ ]" 1
314 1 71 THR HG1 1 71 THR MG 4.080 . 4.080 2.643 2.643 2.643 . 0 0 "[ ]" 1
315 1 71 THR HA 1 71 THR MG 2.750 . 2.750 2.114 2.114 2.114 . 0 0 "[ ]" 1
316 1 17 ARG QD 1 71 THR MG 3.040 . 3.040 2.555 2.555 2.555 . 0 0 "[ ]" 1
317 1 18 PHE H 1 72 PHE H 4.080 . 4.080 3.330 3.330 3.330 . 0 0 "[ ]" 1
318 1 19 ASN HA 1 72 PHE H 4.970 . 4.970 3.627 3.627 3.627 . 0 0 "[ ]" 1
319 1 71 THR HA 1 72 PHE H 2.750 . 2.750 2.512 2.512 2.512 . 0 0 "[ ]" 1
320 1 72 PHE H 1 72 PHE HB2 3.700 . 3.700 2.926 2.926 2.926 . 0 0 "[ ]" 1
321 1 72 PHE H 1 72 PHE QD 3.700 . 3.700 3.583 3.583 3.583 . 0 0 "[ ]" 1
322 1 22 TYR QE 1 72 PHE HZ 3.040 . 3.040 2.951 2.951 2.951 . 0 0 "[ ]" 1
323 1 34 LEU QD 1 72 PHE HZ 3.040 . 3.040 2.760 2.760 2.760 . 0 0 "[ ]" 1
324 1 36 LEU QD 1 72 PHE HZ 3.700 . 3.700 3.706 3.706 3.706 0.006 1 0 "[ ]" 1
325 1 20 VAL MG2 1 72 PHE HZ 4.970 . 4.970 4.401 4.401 4.401 . 0 0 "[ ]" 1
326 1 42 VAL MG2 1 72 PHE HZ 4.510 . 4.510 3.737 3.737 3.737 . 0 0 "[ ]" 1
327 1 72 PHE HA 1 72 PHE QD 3.040 . 3.040 2.606 2.606 2.606 . 0 0 "[ ]" 1
328 1 72 PHE HB3 1 72 PHE QD 2.500 . 2.500 2.507 2.507 2.507 0.007 1 0 "[ ]" 1
329 1 72 PHE HB2 1 72 PHE QD 2.500 . 2.500 2.341 2.341 2.341 . 0 0 "[ ]" 1
330 1 36 LEU QD 1 72 PHE QD 2.750 . 2.750 2.411 2.411 2.411 . 0 0 "[ ]" 1
331 1 20 VAL MG2 1 72 PHE QD 3.040 . 3.040 2.308 2.308 2.308 . 0 0 "[ ]" 1
332 1 42 VAL MG2 1 72 PHE QD 3.350 . 3.350 3.307 3.307 3.307 . 0 0 "[ ]" 1
333 1 22 TYR QE 1 72 PHE QE 2.750 . 2.750 2.750 2.750 2.750 0.000 1 0 "[ ]" 1
334 1 34 LEU QD 1 72 PHE QE 3.700 . 3.700 3.590 3.590 3.590 . 0 0 "[ ]" 1
335 1 36 LEU QD 1 72 PHE QE 2.500 . 2.500 1.894 1.894 1.894 0.006 1 0 "[ ]" 1
336 1 20 VAL MG2 1 72 PHE QE 3.040 . 3.040 2.613 2.613 2.613 . 0 0 "[ ]" 1
337 1 42 VAL MG2 1 72 PHE QE 3.350 . 3.350 2.443 2.443 2.443 . 0 0 "[ ]" 1
338 1 72 PHE HA 1 73 TYR H 2.500 . 2.500 2.202 2.202 2.202 . 0 0 "[ ]" 1
339 1 41 SER H 1 73 TYR H 4.080 . 4.080 2.849 2.849 2.849 . 0 0 "[ ]" 1
340 1 42 VAL HA 1 73 TYR H 5.500 . 5.500 4.368 4.368 4.368 . 0 0 "[ ]" 1
341 1 72 PHE HB3 1 73 TYR H 4.510 . 4.510 3.688 3.688 3.688 . 0 0 "[ ]" 1
342 1 72 PHE QD 1 73 TYR H 5.500 . 5.500 4.168 4.168 4.168 . 0 0 "[ ]" 1
343 1 73 TYR H 1 73 TYR HB2 3.350 . 3.350 2.305 2.305 2.305 . 0 0 "[ ]" 1
344 1 73 TYR H 1 73 TYR QD 4.510 . 4.510 2.828 2.828 2.828 . 0 0 "[ ]" 1
345 1 43 GLN HA 1 73 TYR QD 4.970 . 4.970 4.320 4.320 4.320 . 0 0 "[ ]" 1
346 1 43 GLN HB2 1 73 TYR QD 4.970 . 4.970 3.165 3.165 3.165 . 0 0 "[ ]" 1
347 1 43 GLN QG 1 73 TYR QD 5.500 . 5.500 4.196 4.196 4.196 . 0 0 "[ ]" 1
348 1 73 TYR HB2 1 73 TYR QD 3.040 . 3.040 2.315 2.315 2.315 . 0 0 "[ ]" 1
349 1 43 GLN HA 1 73 TYR QE 3.040 . 3.040 3.033 3.033 3.033 . 0 0 "[ ]" 1
350 1 43 GLN QG 1 73 TYR QE 3.350 . 3.350 2.186 2.186 2.186 . 0 0 "[ ]" 1
351 1 17 ARG HA 1 74 LYS H 3.350 . 3.350 2.665 2.665 2.665 . 0 0 "[ ]" 1
352 1 73 TYR HA 1 74 LYS H 2.500 . 2.500 2.257 2.257 2.257 . 0 0 "[ ]" 1
353 1 73 TYR HB3 1 74 LYS H 4.510 . 4.510 3.074 3.074 3.074 . 0 0 "[ ]" 1
354 1 75 ASN HA 1 75 ASN QB 2.750 . 2.750 2.290 2.290 2.290 . 0 0 "[ ]" 1
355 1 75 ASN H 1 76 GLY H 4.970 . 4.970 2.880 2.880 2.880 . 0 0 "[ ]" 1
356 1 74 LYS HA 1 75 ASN H 4.970 . 4.970 3.588 3.588 3.588 . 0 0 "[ ]" 1
357 1 74 LYS H 1 75 ASN H 3.700 . 3.700 2.387 2.387 2.387 . 0 0 "[ ]" 1
358 1 75 ASN H 1 75 ASN HA 2.500 . 2.500 2.362 2.362 2.362 . 0 0 "[ ]" 1
359 1 75 ASN H 1 75 ASN QB 4.080 . 4.080 3.353 3.353 3.353 . 0 0 "[ ]" 1
360 1 75 ASN HA 1 76 GLY H 3.350 . 3.350 2.979 2.979 2.979 . 0 0 "[ ]" 1
361 1 76 GLY H 1 77 SER H 4.080 . 4.080 1.888 1.888 1.888 0.012 1 0 "[ ]" 1
362 1 76 GLY H 1 76 GLY QA 2.500 . 2.500 2.411 2.411 2.411 . 0 0 "[ ]" 1
363 1 77 SER H 1 77 SER QB 4.510 . 4.510 2.566 2.566 2.566 . 0 0 "[ ]" 1
364 1 78 SER H 1 79 ALA H 4.510 . 4.510 3.697 3.697 3.697 . 0 0 "[ ]" 1
365 1 77 SER HA 1 78 SER H 3.700 . 3.700 2.996 2.996 2.996 . 0 0 "[ ]" 1
366 1 78 SER HA 1 78 SER QB 2.750 . 2.750 2.429 2.429 2.429 . 0 0 "[ ]" 1
367 1 78 SER HA 1 79 ALA H 3.350 . 3.350 3.365 3.365 3.365 0.015 1 0 "[ ]" 1
368 1 79 ALA H 1 79 ALA MB 2.500 . 2.500 2.272 2.272 2.272 . 0 0 "[ ]" 1
369 1 79 ALA HA 1 80 THR H 2.500 . 2.500 2.217 2.217 2.217 . 0 0 "[ ]" 1
370 1 79 ALA MB 1 80 THR H 3.040 . 3.040 3.025 3.025 3.025 . 0 0 "[ ]" 1
371 1 80 THR H 1 80 THR MG 4.510 . 4.510 3.427 3.427 3.427 . 0 0 "[ ]" 1
372 1 80 THR HA 1 81 PRO QD 4.080 . 4.080 1.987 1.987 1.987 . 0 0 "[ ]" 1
373 1 81 PRO QD 1 81 PRO QG 2.500 . 2.500 1.968 1.968 1.968 . 0 0 "[ ]" 1
374 1 81 PRO HA 1 82 GLY H 2.500 . 2.500 2.507 2.507 2.507 0.007 1 0 "[ ]" 1
375 1 82 GLY H 1 82 GLY QA 2.500 . 2.500 2.508 2.508 2.508 0.008 1 0 "[ ]" 1
376 1 34 LEU HA 1 83 ALA HA 3.350 . 3.350 2.328 2.328 2.328 . 0 0 "[ ]" 1
377 1 34 LEU QD 1 83 ALA HA 3.700 . 3.700 2.563 2.563 2.563 . 0 0 "[ ]" 1
378 1 83 ALA H 1 83 ALA MB 3.040 . 3.040 2.273 2.273 2.273 . 0 0 "[ ]" 1
379 1 82 GLY QA 1 83 ALA H 2.500 . 2.500 2.262 2.262 2.262 . 0 0 "[ ]" 1
380 1 84 THR HA 1 84 THR HB 3.040 . 3.040 2.965 2.965 2.965 . 0 0 "[ ]" 1
381 1 83 ALA HA 1 84 THR H 2.500 . 2.500 2.209 2.209 2.209 . 0 0 "[ ]" 1
382 1 84 THR H 1 84 THR MG 4.510 . 4.510 3.775 3.775 3.775 . 0 0 "[ ]" 1
383 1 84 THR HA 1 84 THR MG 2.750 . 2.750 1.990 1.990 1.990 . 0 0 "[ ]" 1
384 1 84 THR HA 1 85 CYS H 2.500 . 2.500 2.254 2.254 2.254 . 0 0 "[ ]" 1
385 1 84 THR HB 1 85 CYS H 3.350 . 3.350 3.500 3.500 3.500 0.150 1 0 "[ ]" 1
386 1 85 CYS H 1 85 CYS HB2 3.350 . 3.350 2.899 2.899 2.899 . 0 0 "[ ]" 1
387 1 85 CYS HA 1 86 ALA H 2.500 . 2.500 2.492 2.492 2.492 . 0 0 "[ ]" 1
388 1 86 ALA H 1 86 ALA MB 3.040 . 3.040 2.426 2.426 2.426 . 0 0 "[ ]" 1
389 1 86 ALA HA 1 87 THR H 2.500 . 2.500 2.488 2.488 2.488 . 0 0 "[ ]" 1
390 1 87 THR H 1 88 GLY H 4.970 . 4.970 4.116 4.116 4.116 . 0 0 "[ ]" 1
391 1 86 ALA MB 1 87 THR H 2.750 . 2.750 2.499 2.499 2.499 . 0 0 "[ ]" 1
392 1 87 THR H 1 87 THR MG 2.500 . 2.500 2.516 2.516 2.516 0.016 1 0 "[ ]" 1
393 1 87 THR HA 1 87 THR MG 2.750 . 2.750 2.488 2.488 2.488 . 0 0 "[ ]" 1
394 1 87 THR HA 1 88 GLY H 2.500 . 2.500 2.194 2.194 2.194 . 0 0 "[ ]" 1
395 1 88 GLY H 1 88 GLY QA 2.500 . 2.500 2.409 2.409 2.409 . 0 0 "[ ]" 1
396 1 5 SER H 1 5 SER QB 4.510 . 4.510 2.556 2.556 2.556 . 0 0 "[ ]" 1
397 1 5 SER QB 1 6 VAL H 3.350 . 3.350 3.148 3.148 3.148 . 0 0 "[ ]" 1
398 1 8 ALA H 1 8 ALA MB 3.040 . 3.040 2.445 2.445 2.445 . 0 0 "[ ]" 1
399 1 8 ALA HA 1 9 VAL H 2.500 . 2.500 2.187 2.187 2.187 . 0 0 "[ ]" 1
400 1 8 ALA MB 1 9 VAL H 4.510 . 4.510 3.104 3.104 3.104 . 0 0 "[ ]" 1
401 1 33 THR H 1 33 THR MG 4.510 . 4.510 3.680 3.680 3.680 . 0 0 "[ ]" 1
402 1 33 THR HA 1 59 ALA H 5.500 . 5.500 4.357 4.357 4.357 . 0 0 "[ ]" 1
403 1 49 ALA HA 1 50 LEU H 2.750 . 2.750 2.330 2.330 2.330 . 0 0 "[ ]" 1
404 1 65 GLY QA 1 66 ASN H 4.080 . 4.080 2.172 2.172 2.172 . 0 0 "[ ]" 1
405 1 86 ALA H 1 87 THR H 5.500 . 5.500 4.499 4.499 4.499 . 0 0 "[ ]" 1
406 1 85 CYS H 1 86 ALA H 6.000 2.400 6.000 2.976 2.976 2.976 . 0 0 "[ ]" 1
407 1 85 CYS HB3 1 86 ALA H 5.500 . 5.500 4.279 4.279 4.279 . 0 0 "[ ]" 1
408 1 85 CYS HB2 1 86 ALA H 5.500 . 5.500 4.577 4.577 4.577 . 0 0 "[ ]" 1
409 1 32 VAL H 1 32 VAL HB 3.350 . 3.350 2.869 2.869 2.869 . 0 0 "[ ]" 1
410 1 32 VAL H 1 32 VAL QG 3.350 . 3.350 1.893 1.893 1.893 0.007 1 0 "[ ]" 1
411 1 42 VAL HB 1 43 GLN H 6.000 2.400 6.000 4.126 4.126 4.126 . 0 0 "[ ]" 1
412 1 43 GLN H 1 43 GLN QG 6.000 2.400 6.000 4.092 4.092 4.092 . 0 0 "[ ]" 1
413 1 10 ARG H 1 10 ARG QD 6.000 2.400 6.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
414 1 9 VAL MG1 1 10 ARG H 3.040 . 3.040 2.195 2.195 2.195 . 0 0 "[ ]" 1
415 1 10 ARG H 1 20 VAL MG1 6.000 2.400 6.000 4.278 4.278 4.278 . 0 0 "[ ]" 1
416 1 30 TRP HE1 1 61 PRO QB 6.000 2.400 6.000 5.270 5.270 5.270 . 0 0 "[ ]" 1
417 1 50 LEU H 1 51 THR H 6.000 2.400 6.000 4.467 4.467 4.467 . 0 0 "[ ]" 1
418 1 49 ALA MB 1 50 LEU H 3.040 . 3.040 2.760 2.760 2.760 . 0 0 "[ ]" 1
419 1 23 SER H 1 24 VAL H 6.000 2.400 6.000 4.455 4.455 4.455 . 0 0 "[ ]" 1
420 1 23 SER HA 1 24 VAL H 2.500 . 2.500 2.246 2.246 2.246 . 0 0 "[ ]" 1
421 1 23 SER HB2 1 24 VAL H 6.000 2.400 6.000 4.054 4.054 4.054 . 0 0 "[ ]" 1
422 1 46 TRP HE1 1 69 GLY H 6.000 2.400 6.000 3.354 3.354 3.354 . 0 0 "[ ]" 1
423 1 46 TRP HE1 1 47 ASN QB 6.000 2.400 6.000 3.523 3.523 3.523 . 0 0 "[ ]" 1
424 1 57 VAL H 1 58 THR H 6.000 2.400 6.000 4.550 4.550 4.550 . 0 0 "[ ]" 1
425 1 56 THR HB 1 57 VAL H 5.500 . 5.500 4.409 4.409 4.409 . 0 0 "[ ]" 1
426 1 34 LEU HG 1 57 VAL H 6.000 2.400 6.000 5.727 5.727 5.727 . 0 0 "[ ]" 1
427 1 34 LEU HB3 1 57 VAL H 4.510 . 4.510 4.483 4.483 4.483 . 0 0 "[ ]" 1
428 1 22 TYR H 1 22 TYR QE 6.000 2.400 6.000 4.330 4.330 4.330 . 0 0 "[ ]" 1
429 1 21 THR HA 1 22 TYR H 3.040 . 3.040 2.283 2.283 2.283 . 0 0 "[ ]" 1
430 1 34 LEU H 1 58 THR H 6.000 2.400 6.000 4.793 4.793 4.793 . 0 0 "[ ]" 1
431 1 34 LEU H 1 56 THR HA 6.000 2.400 6.000 4.720 4.720 4.720 . 0 0 "[ ]" 1
432 1 34 LEU H 1 35 GLY QA 6.000 2.400 6.000 4.987 4.987 4.987 . 0 0 "[ ]" 1
433 1 58 THR H 1 59 ALA H 6.000 2.400 6.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
434 1 36 LEU H 1 37 ASN H 6.000 2.400 6.000 4.508 4.508 4.508 . 0 0 "[ ]" 1
435 1 36 LEU H 1 36 LEU HB3 3.350 . 3.350 3.562 3.562 3.562 0.212 1 0 "[ ]" 1
436 1 36 LEU H 1 57 VAL MG2 6.000 2.400 6.000 5.879 5.879 5.879 . 0 0 "[ ]" 1
437 1 7 SER QB 1 8 ALA H 3.040 . 3.040 3.044 3.044 3.044 0.004 1 0 "[ ]" 1
438 1 8 ALA H 1 9 VAL MG2 5.500 . 5.500 3.812 3.812 3.812 . 0 0 "[ ]" 1
439 1 14 TRP H 1 17 ARG H 6.000 2.400 6.000 4.135 4.135 4.135 . 0 0 "[ ]" 1
440 1 14 TRP H 1 18 PHE HA 5.500 . 5.500 1.976 1.976 1.976 . 0 0 "[ ]" 1
441 1 14 TRP H 1 18 PHE QB 6.000 2.400 6.000 3.219 3.219 3.219 . 0 0 "[ ]" 1
442 1 13 GLU QB 1 14 TRP H 3.700 . 3.700 1.948 1.948 1.948 . 0 0 "[ ]" 1
443 1 18 PHE QE 1 72 PHE H 6.000 2.400 6.000 4.957 4.957 4.957 . 0 0 "[ ]" 1
444 1 71 THR HB 1 72 PHE H 6.000 2.400 6.000 3.272 3.272 3.272 . 0 0 "[ ]" 1
445 1 37 ASN QD 1 79 ALA H 6.000 2.400 6.000 4.557 4.557 4.557 . 0 0 "[ ]" 1
446 1 33 THR H 1 83 ALA HA 5.500 . 5.500 4.543 4.543 4.543 . 0 0 "[ ]" 1
447 1 32 VAL HA 1 33 THR H 2.500 . 2.500 2.365 2.365 2.365 . 0 0 "[ ]" 1
448 1 33 THR H 1 85 CYS HA 4.510 . 4.510 4.534 4.534 4.534 0.024 1 0 "[ ]" 1
449 1 33 THR H 1 84 THR HB 6.000 2.400 6.000 2.349 2.349 2.349 0.051 1 0 "[ ]" 1
450 1 33 THR H 1 84 THR MG 6.000 2.400 6.000 4.041 4.041 4.041 . 0 0 "[ ]" 1
451 1 55 GLY H 1 56 THR H 5.500 . 5.500 3.873 3.873 3.873 . 0 0 "[ ]" 1
452 1 36 LEU QD 1 56 THR H 5.500 . 5.500 4.889 4.889 4.889 . 0 0 "[ ]" 1
453 1 7 SER H 1 22 TYR HA 6.000 2.400 6.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
454 1 7 SER H 1 24 VAL HA 4.510 . 4.510 4.240 4.240 4.240 . 0 0 "[ ]" 1
455 1 7 SER H 1 23 SER HB2 6.000 2.400 6.000 4.159 4.159 4.159 . 0 0 "[ ]" 1
456 1 6 VAL HB 1 7 SER H 4.510 . 4.510 2.400 2.400 2.400 . 0 0 "[ ]" 1
457 1 6 VAL QG 1 7 SER H 2.750 . 2.750 2.772 2.772 2.772 0.022 1 0 "[ ]" 1
458 1 7 SER H 1 24 VAL MG2 6.000 2.400 6.000 3.903 3.903 3.903 . 0 0 "[ ]" 1
459 1 48 ALA H 1 49 ALA H 6.000 2.400 6.000 4.351 4.351 4.351 . 0 0 "[ ]" 1
460 1 49 ALA H 1 59 ALA HA 6.000 2.400 6.000 4.620 4.620 4.620 . 0 0 "[ ]" 1
461 1 49 ALA H 1 62 ASN QB 6.000 2.400 6.000 4.060 4.060 4.060 . 0 0 "[ ]" 1
462 1 9 VAL H 1 10 ARG H 6.000 2.400 6.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
463 1 9 VAL H 1 22 TYR HA 6.000 2.400 6.000 3.394 3.394 3.394 . 0 0 "[ ]" 1
464 1 9 VAL H 1 20 VAL HA 6.000 2.400 6.000 4.717 4.717 4.717 . 0 0 "[ ]" 1
465 1 9 VAL H 1 21 THR HB 5.500 . 5.500 4.363 4.363 4.363 . 0 0 "[ ]" 1
466 1 67 SER H 1 68 PHE H 6.000 2.400 6.000 4.273 4.273 4.273 . 0 0 "[ ]" 1
467 1 68 PHE H 1 68 PHE QE 6.000 2.400 6.000 4.214 4.214 4.214 . 0 0 "[ ]" 1
468 1 22 TYR HB2 1 68 PHE H 6.000 2.400 6.000 3.323 3.323 3.323 . 0 0 "[ ]" 1
469 1 14 TRP HD1 1 15 ALA H 6.000 2.400 6.000 4.232 4.232 4.232 . 0 0 "[ ]" 1
470 1 71 THR H 1 72 PHE H 6.000 2.400 6.000 4.594 4.594 4.594 . 0 0 "[ ]" 1
471 1 45 SER HA 1 71 THR H 4.510 . 4.510 3.816 3.816 3.816 . 0 0 "[ ]" 1
472 1 70 VAL HB 1 71 THR H 6.000 2.400 6.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
473 1 42 VAL MG1 1 71 THR H 5.500 . 5.500 3.335 3.335 3.335 . 0 0 "[ ]" 1
474 1 82 GLY H 1 83 ALA H 5.500 . 5.500 4.387 4.387 4.387 . 0 0 "[ ]" 1
475 1 22 TYR QE 1 83 ALA H 6.000 2.400 6.000 3.132 3.132 3.132 . 0 0 "[ ]" 1
476 1 42 VAL H 1 43 GLN H 6.000 2.400 6.000 4.600 4.600 4.600 . 0 0 "[ ]" 1
477 1 48 ALA HA 1 60 ARG H 6.000 2.400 6.000 5.172 5.172 5.172 . 0 0 "[ ]" 1
478 1 60 ARG H 1 60 ARG QD 6.000 2.400 6.000 4.681 4.681 4.681 . 0 0 "[ ]" 1
479 1 36 LEU HB2 1 40 GLN H 6.000 2.400 6.000 4.970 4.970 4.970 . 0 0 "[ ]" 1
480 1 20 VAL HB 1 21 THR H 3.350 . 3.350 3.470 3.470 3.470 0.120 1 0 "[ ]" 1
481 1 11 GLY QA 1 21 THR H 2.500 . 2.500 2.627 2.627 2.627 0.127 1 0 "[ ]" 1
482 1 11 GLY H 1 21 THR H 6.000 2.400 6.000 2.306 2.306 2.306 0.094 1 0 "[ ]" 1
483 1 43 GLN HB2 1 73 TYR H 6.000 2.400 6.000 4.308 4.308 4.308 . 0 0 "[ ]" 1
484 1 20 VAL H 1 72 PHE QE 6.000 2.400 6.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
485 1 20 VAL H 1 72 PHE QD 6.000 2.400 6.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
486 1 20 VAL H 1 71 THR HA 5.500 . 5.500 4.038 4.038 4.038 . 0 0 "[ ]" 1
487 1 19 ASN HB2 1 20 VAL H 4.510 . 4.510 3.903 3.903 3.903 . 0 0 "[ ]" 1
488 1 29 SER H 1 30 TRP H 6.000 2.400 6.000 4.084 4.084 4.084 . 0 0 "[ ]" 1
489 1 28 SER HA 1 29 SER H 4.510 . 4.510 3.534 3.534 3.534 . 0 0 "[ ]" 1
490 1 29 SER H 1 29 SER QB 3.040 . 3.040 2.222 2.222 2.222 . 0 0 "[ ]" 1
491 1 14 TRP H 1 19 ASN H 6.000 2.400 6.000 3.775 3.775 3.775 . 0 0 "[ ]" 1
492 1 14 TRP HE3 1 19 ASN H 6.000 2.400 6.000 4.010 4.010 4.010 . 0 0 "[ ]" 1
493 1 14 TRP HZ3 1 19 ASN H 6.000 2.400 6.000 3.803 3.803 3.803 . 0 0 "[ ]" 1
494 1 12 GLU H 1 13 GLU H 6.000 2.400 6.000 4.705 4.705 4.705 . 0 0 "[ ]" 1
495 1 13 GLU H 1 13 GLU QB 6.000 2.400 6.000 3.330 3.330 3.330 . 0 0 "[ ]" 1
496 1 13 GLU H 1 13 GLU QG 4.510 . 4.510 2.360 2.360 2.360 . 0 0 "[ ]" 1
497 1 12 GLU HB3 1 13 GLU H 3.700 . 3.700 2.593 2.593 2.593 . 0 0 "[ ]" 1
498 1 14 TRP HE3 1 17 ARG H 6.000 2.400 6.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
499 1 17 ARG H 1 17 ARG QB 3.350 . 3.350 3.233 3.233 3.233 . 0 0 "[ ]" 1
500 1 51 THR H 1 60 ARG H 6.000 2.400 6.000 5.365 5.365 5.365 . 0 0 "[ ]" 1
501 1 49 ALA H 1 62 ASN H 6.000 2.400 6.000 5.381 5.381 5.381 . 0 0 "[ ]" 1
502 1 61 PRO QB 1 62 ASN H 3.700 . 3.700 2.922 2.922 2.922 . 0 0 "[ ]" 1
503 1 27 SER H 1 28 SER H 6.000 2.400 6.000 3.312 3.312 3.312 . 0 0 "[ ]" 1
504 1 37 ASN H 1 40 GLN H 6.000 2.400 6.000 3.439 3.439 3.439 . 0 0 "[ ]" 1
505 1 37 ASN H 1 81 PRO HA 6.000 2.400 6.000 5.122 5.122 5.122 . 0 0 "[ ]" 1
506 1 36 LEU HA 1 37 ASN H 2.750 . 2.750 2.750 2.750 2.750 0.000 1 0 "[ ]" 1
507 1 37 ASN H 1 40 GLN QG 6.000 2.400 6.000 2.960 2.960 2.960 . 0 0 "[ ]" 1
508 1 37 ASN H 1 40 GLN HB2 4.510 . 4.510 2.123 2.123 2.123 . 0 0 "[ ]" 1
509 1 36 LEU HB2 1 37 ASN H 4.510 . 4.510 2.945 2.945 2.945 . 0 0 "[ ]" 1
510 1 36 LEU QD 1 37 ASN H 4.510 . 4.510 3.287 3.287 3.287 . 0 0 "[ ]" 1
511 1 28 SER HA 1 30 TRP H 6.000 2.400 6.000 4.880 4.880 4.880 . 0 0 "[ ]" 1
512 1 30 TRP H 1 61 PRO QD 5.500 . 5.500 3.340 3.340 3.340 . 0 0 "[ ]" 1
513 1 30 TRP H 1 61 PRO QG 3.350 . 3.350 3.339 3.339 3.339 . 0 0 "[ ]" 1
514 1 30 TRP H 1 31 VAL QG 6.000 2.400 6.000 3.703 3.703 3.703 . 0 0 "[ ]" 1
515 1 30 TRP H 1 31 VAL H 6.000 2.400 6.000 4.544 4.544 4.544 . 0 0 "[ ]" 1
516 1 31 VAL H 1 32 VAL HA 6.000 2.400 6.000 4.114 4.114 4.114 . 0 0 "[ ]" 1
517 1 30 TRP QB 1 31 VAL H 3.350 . 3.350 3.353 3.353 3.353 0.003 1 0 "[ ]" 1
518 1 51 THR HB 1 58 THR H 5.500 . 5.500 2.511 2.511 2.511 . 0 0 "[ ]" 1
519 1 57 VAL HB 1 58 THR H 5.500 . 5.500 3.988 3.988 3.988 . 0 0 "[ ]" 1
520 1 10 ARG HA 1 10 ARG HE 6.000 2.400 6.000 5.219 5.219 5.219 . 0 0 "[ ]" 1
521 1 22 TYR QE 1 70 VAL H 6.000 2.400 6.000 4.148 4.148 4.148 . 0 0 "[ ]" 1
522 1 22 TYR QD 1 70 VAL H 6.000 2.400 6.000 4.312 4.312 4.312 . 0 0 "[ ]" 1
523 1 19 ASN HA 1 70 VAL H 6.000 2.400 6.000 4.600 4.600 4.600 . 0 0 "[ ]" 1
524 1 20 VAL HB 1 70 VAL H 6.000 2.400 6.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
525 1 46 TRP H 1 47 ASN H 6.000 2.400 6.000 4.357 4.357 4.357 . 0 0 "[ ]" 1
526 1 46 TRP H 1 68 PHE QD 6.000 2.400 6.000 4.182 4.182 4.182 . 0 0 "[ ]" 1
527 1 46 TRP H 1 46 TRP HB3 6.000 2.400 6.000 3.434 3.434 3.434 . 0 0 "[ ]" 1
528 1 46 TRP H 1 68 PHE QB 6.000 2.400 6.000 3.659 3.659 3.659 . 0 0 "[ ]" 1
529 1 46 TRP H 1 69 GLY QA 6.000 2.400 6.000 4.266 4.266 4.266 . 0 0 "[ ]" 1
530 1 87 THR HB 1 88 GLY H 3.700 . 3.700 3.788 3.788 3.788 0.088 1 0 "[ ]" 1
531 1 87 THR MG 1 88 GLY H 5.500 . 5.500 4.270 4.270 4.270 . 0 0 "[ ]" 1
532 1 66 ASN H 1 67 SER QB 4.510 . 4.510 4.500 4.500 4.500 . 0 0 "[ ]" 1
533 1 6 VAL HA 1 23 SER H 6.000 2.400 6.000 4.253 4.253 4.253 . 0 0 "[ ]" 1
534 1 51 THR H 1 52 GLY H 6.000 2.400 6.000 4.362 4.362 4.362 . 0 0 "[ ]" 1
535 1 52 GLY H 1 53 SER H 6.000 2.400 6.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
536 1 52 GLY H 1 57 VAL MG1 6.000 2.400 6.000 4.439 4.439 4.439 . 0 0 "[ ]" 1
537 1 75 ASN H 1 77 SER H 6.000 2.400 6.000 4.063 4.063 4.063 . 0 0 "[ ]" 1
538 1 77 SER H 1 78 SER H 6.000 2.400 6.000 4.232 4.232 4.232 . 0 0 "[ ]" 1
539 1 76 GLY QA 1 77 SER H 3.700 . 3.700 2.836 2.836 2.836 . 0 0 "[ ]" 1
540 1 74 LYS QG 1 77 SER H 4.510 . 4.510 4.269 4.269 4.269 . 0 0 "[ ]" 1
541 1 64 SER H 1 64 SER QB 3.700 . 3.700 3.080 3.080 3.080 . 0 0 "[ ]" 1
542 1 64 SER H 1 65 GLY QA 6.000 2.400 6.000 4.069 4.069 4.069 . 0 0 "[ ]" 1
543 1 14 TRP HE3 1 18 PHE H 6.000 2.400 6.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
544 1 14 TRP HZ3 1 18 PHE H 6.000 2.400 6.000 4.359 4.359 4.359 . 0 0 "[ ]" 1
545 1 18 PHE H 1 72 PHE QD 6.000 2.400 6.000 5.017 5.017 5.017 . 0 0 "[ ]" 1
546 1 18 PHE H 1 71 THR HA 6.000 2.400 6.000 5.232 5.232 5.232 . 0 0 "[ ]" 1
547 1 17 ARG QB 1 18 PHE H 3.700 . 3.700 2.782 2.782 2.782 . 0 0 "[ ]" 1
548 1 18 PHE H 1 71 THR MG 4.510 . 4.510 3.780 3.780 3.780 . 0 0 "[ ]" 1
549 1 54 SER H 1 55 GLY H 6.000 2.400 6.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
550 1 42 VAL H 1 54 SER H 6.000 2.400 6.000 4.949 4.949 4.949 . 0 0 "[ ]" 1
551 1 37 ASN QD 1 40 GLN QE 5.500 . 5.500 1.976 1.976 1.976 . 0 0 "[ ]" 1
552 1 5 SER H 1 6 VAL QG 6.000 2.400 6.000 3.602 3.602 3.602 . 0 0 "[ ]" 1
553 1 11 GLY H 1 20 VAL MG1 5.500 . 5.500 2.546 2.546 2.546 . 0 0 "[ ]" 1
554 1 9 VAL H 1 11 GLY H 6.000 2.400 6.000 3.925 3.925 3.925 . 0 0 "[ ]" 1
555 1 11 GLY H 1 19 ASN HB3 5.500 . 5.500 5.534 5.534 5.534 0.034 1 0 "[ ]" 1
556 1 38 GLY H 1 39 GLY H 3.700 . 3.700 3.646 3.646 3.646 . 0 0 "[ ]" 1
557 1 73 TYR HA 1 75 ASN H 6.000 2.400 6.000 4.564 4.564 4.564 . 0 0 "[ ]" 1
558 1 75 ASN H 1 77 SER QB 6.000 2.400 6.000 4.805 4.805 4.805 . 0 0 "[ ]" 1
559 1 73 TYR HB3 1 75 ASN H 5.500 . 5.500 4.610 4.610 4.610 . 0 0 "[ ]" 1
560 1 74 LYS QG 1 75 ASN H 3.700 . 3.700 1.904 1.904 1.904 . 0 0 "[ ]" 1
561 1 46 TRP H 1 48 ALA H 6.000 2.400 6.000 4.593 4.593 4.593 . 0 0 "[ ]" 1
562 1 46 TRP HA 1 48 ALA H 3.700 . 3.700 3.364 3.364 3.364 . 0 0 "[ ]" 1
563 1 46 TRP HB2 1 48 ALA H 6.000 2.400 6.000 4.929 4.929 4.929 . 0 0 "[ ]" 1
564 1 48 ALA H 1 68 PHE QB 5.500 . 5.500 3.913 3.913 3.913 . 0 0 "[ ]" 1
565 1 48 ALA H 1 68 PHE HA 6.000 2.400 6.000 5.140 5.140 5.140 . 0 0 "[ ]" 1
566 1 66 ASN H 1 66 ASN QD 5.500 . 5.500 3.883 3.883 3.883 . 0 0 "[ ]" 1
567 1 65 GLY QA 1 67 SER H 6.000 2.400 6.000 3.380 3.380 3.380 . 0 0 "[ ]" 1
568 1 46 TRP HA 1 47 ASN H 2.500 . 2.500 2.335 2.335 2.335 . 0 0 "[ ]" 1
569 1 47 ASN H 1 48 ALA HA 6.000 2.400 6.000 5.039 5.039 5.039 . 0 0 "[ ]" 1
570 1 84 THR H 1 85 CYS H 6.000 2.400 6.000 4.590 4.590 4.590 . 0 0 "[ ]" 1
571 1 83 ALA H 1 84 THR H 4.510 . 4.510 4.518 4.518 4.518 0.008 1 0 "[ ]" 1
572 1 34 LEU HA 1 84 THR H 4.510 . 4.510 3.025 3.025 3.025 . 0 0 "[ ]" 1
573 1 33 THR HB 1 84 THR H 5.500 . 5.500 4.680 4.680 4.680 . 0 0 "[ ]" 1
574 1 83 ALA MB 1 84 THR H 3.040 . 3.040 3.085 3.085 3.085 0.045 1 0 "[ ]" 1
575 1 45 SER H 1 46 TRP H 6.000 2.400 6.000 4.432 4.432 4.432 . 0 0 "[ ]" 1
576 1 44 SER H 1 45 SER H 6.000 2.400 6.000 4.368 4.368 4.368 . 0 0 "[ ]" 1
577 1 45 SER H 1 46 TRP HE3 6.000 2.400 6.000 4.120 4.120 4.120 . 0 0 "[ ]" 1
578 1 45 SER H 1 45 SER QB 4.510 . 4.510 3.291 3.291 3.291 . 0 0 "[ ]" 1
579 1 45 SER H 1 70 VAL QG 6.000 2.400 6.000 4.216 4.216 4.216 . 0 0 "[ ]" 1
580 1 75 ASN HA 1 75 ASN QD 6.000 2.400 6.000 4.154 4.154 4.154 . 0 0 "[ ]" 1
581 1 75 ASN HB2 1 75 ASN QD 2.750 . 2.750 2.255 2.255 2.255 . 0 0 "[ ]" 1
582 1 41 SER HA 1 55 GLY H 6.000 2.400 6.000 4.962 4.962 4.962 . 0 0 "[ ]" 1
583 1 36 LEU HB3 1 55 GLY H 5.500 . 5.500 4.481 4.481 4.481 . 0 0 "[ ]" 1
584 1 26 GLY H 1 27 SER H 5.500 . 5.500 2.722 2.722 2.722 . 0 0 "[ ]" 1
585 1 63 GLY H 1 65 GLY H 6.000 2.400 6.000 5.331 5.331 5.331 . 0 0 "[ ]" 1
586 1 64 SER QB 1 65 GLY H 6.000 2.400 6.000 3.606 3.606 3.606 . 0 0 "[ ]" 1
587 1 53 SER H 1 57 VAL MG1 6.000 2.400 6.000 5.411 5.411 5.411 . 0 0 "[ ]" 1
588 1 34 LEU H 1 35 GLY H 6.000 2.400 6.000 4.622 4.622 4.622 . 0 0 "[ ]" 1
589 1 35 GLY H 1 81 PRO HA 6.000 2.400 6.000 4.849 4.849 4.849 . 0 0 "[ ]" 1
590 1 35 GLY H 1 35 GLY QA 2.500 . 2.500 2.390 2.390 2.390 . 0 0 "[ ]" 1
591 1 34 LEU QB 1 35 GLY H 3.350 . 3.350 3.023 3.023 3.023 . 0 0 "[ ]" 1
592 1 35 GLY H 1 36 LEU QD 4.510 . 4.510 4.453 4.453 4.453 . 0 0 "[ ]" 1
593 1 34 LEU HG 1 35 GLY H 6.000 2.400 6.000 4.258 4.258 4.258 . 0 0 "[ ]" 1
594 1 34 LEU QD 1 35 GLY H 4.510 . 4.510 3.534 3.534 3.534 . 0 0 "[ ]" 1
595 1 40 GLN H 1 41 SER H 6.000 2.400 6.000 4.470 4.470 4.470 . 0 0 "[ ]" 1
596 1 41 SER H 1 73 TYR QD 6.000 2.400 6.000 3.637 3.637 3.637 . 0 0 "[ ]" 1
597 1 41 SER H 1 72 PHE QD 6.000 2.400 6.000 4.470 4.470 4.470 . 0 0 "[ ]" 1
598 1 41 SER H 1 72 PHE HA 4.510 . 4.510 4.061 4.061 4.061 . 0 0 "[ ]" 1
599 1 40 GLN QG 1 41 SER H 6.000 2.400 6.000 4.323 4.323 4.323 . 0 0 "[ ]" 1
600 1 40 GLN HB3 1 41 SER H 3.700 . 3.700 3.650 3.650 3.650 . 0 0 "[ ]" 1
601 1 5 SER H 1 27 SER H 6.000 2.400 6.000 3.869 3.869 3.869 . 0 0 "[ ]" 1
602 1 4 CYS QB 1 27 SER H 6.000 2.400 6.000 4.881 4.881 4.881 . 0 0 "[ ]" 1
603 1 43 GLN QG 1 44 SER H 6.000 2.400 6.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
604 1 44 SER H 1 70 VAL QG 4.510 . 4.510 3.227 3.227 3.227 . 0 0 "[ ]" 1
605 1 14 TRP HZ3 1 19 ASN QD 4.510 . 4.510 2.084 2.084 2.084 . 0 0 "[ ]" 1
606 1 37 ASN HB2 1 40 GLN QE 6.000 2.400 6.000 2.398 2.398 2.398 0.002 1 0 "[ ]" 1
607 1 40 GLN QE 1 81 PRO QD 6.000 2.400 6.000 2.400 2.400 2.400 0.000 1 0 "[ ]" 1
608 1 40 GLN QE 1 81 PRO QB 6.000 2.400 6.000 2.791 2.791 2.791 . 0 0 "[ ]" 1
609 1 40 GLN QE 1 79 ALA MB 6.000 2.400 6.000 4.631 4.631 4.631 . 0 0 "[ ]" 1
610 1 47 ASN QD 1 68 PHE HA 5.500 . 5.500 4.572 4.572 4.572 . 0 0 "[ ]" 1
611 1 16 ASP H 1 17 ARG HA 6.000 2.400 6.000 5.094 5.094 5.094 . 0 0 "[ ]" 1
612 1 15 ALA HA 1 16 ASP H 6.000 2.400 6.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
613 1 14 TRP HB2 1 16 ASP H 5.500 . 5.500 3.450 3.450 3.450 . 0 0 "[ ]" 1
614 1 62 ASN HA 1 62 ASN QD 5.500 . 5.500 4.436 4.436 4.436 . 0 0 "[ ]" 1
615 1 46 TRP HD1 1 69 GLY H 6.000 2.400 6.000 3.753 3.753 3.753 . 0 0 "[ ]" 1
616 1 68 PHE QD 1 69 GLY H 4.510 . 4.510 3.374 3.374 3.374 . 0 0 "[ ]" 1
617 1 61 PRO HA 1 63 GLY H 5.500 . 5.500 3.914 3.914 3.914 . 0 0 "[ ]" 1
618 1 61 PRO QB 1 63 GLY H 3.700 . 3.700 3.188 3.188 3.188 . 0 0 "[ ]" 1
619 1 75 ASN HB2 1 76 GLY H 6.000 2.400 6.000 4.055 4.055 4.055 . 0 0 "[ ]" 1
620 1 17 ARG HE 1 73 TYR QE 6.000 2.400 6.000 4.811 4.811 4.811 . 0 0 "[ ]" 1
621 1 17 ARG QB 1 17 ARG HE 6.000 2.400 6.000 3.296 3.296 3.296 . 0 0 "[ ]" 1
622 1 60 ARG HE 1 60 ARG QG 4.510 . 4.510 2.296 2.296 2.296 . 0 0 "[ ]" 1
623 1 57 VAL H 1 57 VAL MG1 3.350 . 3.350 3.524 3.524 3.524 0.174 1 0 "[ ]" 1
624 1 46 TRP HB2 1 47 ASN H 3.700 . 3.700 2.756 2.756 2.756 . 0 0 "[ ]" 1
625 1 37 ASN HB2 1 38 GLY H 6.000 2.400 6.000 4.495 4.495 4.495 . 0 0 "[ ]" 1
626 1 9 VAL H 1 9 VAL MG2 3.700 . 3.700 2.484 2.484 2.484 . 0 0 "[ ]" 1
627 1 11 GLY H 1 20 VAL MG2 6.000 2.400 6.000 3.894 3.894 3.894 . 0 0 "[ ]" 1
628 1 57 VAL H 1 57 VAL MG2 3.700 . 3.700 3.252 3.252 3.252 . 0 0 "[ ]" 1
629 1 86 ALA MB 1 88 GLY H 4.080 . 4.080 4.142 4.142 4.142 0.062 1 0 "[ ]" 1
630 1 14 TRP HB2 1 17 ARG H 4.510 . 4.510 2.264 2.264 2.264 . 0 0 "[ ]" 1
631 1 74 LYS QG 1 76 GLY H 5.500 . 5.500 3.771 3.771 3.771 . 0 0 "[ ]" 1
632 1 67 SER HA 1 68 PHE QD 5.500 . 5.500 3.988 3.988 3.988 . 0 0 "[ ]" 1
633 1 17 ARG QD 1 73 TYR QE 4.510 . 4.510 1.960 1.960 1.960 . 0 0 "[ ]" 1
634 1 14 TRP HE3 1 17 ARG QG 3.700 . 3.700 3.556 3.556 3.556 . 0 0 "[ ]" 1
635 1 20 VAL HB 1 72 PHE QE 3.040 . 3.040 3.017 3.017 3.017 . 0 0 "[ ]" 1
636 1 5 SER H 1 24 VAL MG1 4.510 . 4.510 3.250 3.250 3.250 . 0 0 "[ ]" 1
637 1 18 PHE HZ 1 80 THR HA 4.510 . 4.510 3.343 3.343 3.343 . 0 0 "[ ]" 1
638 1 42 VAL HA 1 72 PHE QD 3.700 . 3.700 3.696 3.696 3.696 . 0 0 "[ ]" 1
639 1 39 GLY H 1 39 GLY QA 2.750 . 2.750 2.383 2.383 2.383 . 0 0 "[ ]" 1
640 1 41 SER HA 1 42 VAL MG2 4.510 . 4.510 3.718 3.718 3.718 . 0 0 "[ ]" 1
641 1 45 SER HA 1 46 TRP HE3 3.350 . 3.350 2.940 2.940 2.940 . 0 0 "[ ]" 1
642 1 18 PHE QD 1 81 PRO QD 4.970 . 4.970 3.617 3.617 3.617 . 0 0 "[ ]" 1
643 1 45 SER QB 1 68 PHE QD 4.970 . 4.970 3.679 3.679 3.679 . 0 0 "[ ]" 1
644 1 24 VAL MG2 1 30 TRP HZ2 5.500 . 5.500 1.886 1.886 1.886 0.014 1 0 "[ ]" 1
645 1 43 GLN HB2 1 73 TYR QE 4.970 . 4.970 2.140 2.140 2.140 . 0 0 "[ ]" 1
646 1 42 VAL MG1 1 44 SER H 3.350 . 3.350 2.637 2.637 2.637 . 0 0 "[ ]" 1
647 1 30 TRP HE3 1 59 ALA MB 5.500 . 5.500 1.852 1.852 1.852 0.048 1 0 "[ ]" 1
648 1 70 VAL HB 1 72 PHE QE 4.080 . 4.080 2.424 2.424 2.424 . 0 0 "[ ]" 1
649 1 30 TRP HE3 1 31 VAL QG 5.500 . 5.500 4.877 4.877 4.877 . 0 0 "[ ]" 1
650 1 36 LEU QD 1 54 SER H 5.500 . 5.500 3.397 3.397 3.397 . 0 0 "[ ]" 1
651 1 36 LEU QD 1 41 SER H 5.500 . 5.500 3.925 3.925 3.925 . 0 0 "[ ]" 1
652 1 18 PHE QD 1 80 THR MG 5.500 . 5.500 2.718 2.718 2.718 . 0 0 "[ ]" 1
653 1 18 PHE QE 1 80 THR MG 4.970 . 4.970 2.196 2.196 2.196 . 0 0 "[ ]" 1
654 1 14 TRP HZ3 1 19 ASN HB2 5.500 . 5.500 2.215 2.215 2.215 . 0 0 "[ ]" 1
655 1 17 ARG QG 1 73 TYR QD 4.080 . 4.080 2.706 2.706 2.706 . 0 0 "[ ]" 1
656 1 30 TRP HE3 1 32 VAL HB 4.510 . 4.510 3.603 3.603 3.603 . 0 0 "[ ]" 1
657 1 74 LYS H 1 74 LYS QG 3.350 . 3.350 1.878 1.878 1.878 0.022 1 0 "[ ]" 1
658 1 36 LEU H 1 36 LEU HG 5.500 . 5.500 1.893 1.893 1.893 0.007 1 0 "[ ]" 1
659 1 34 LEU QD 1 50 LEU QD 4.970 . 4.970 3.907 3.907 3.907 . 0 0 "[ ]" 1
660 1 50 LEU QD 1 70 VAL QG 4.970 . 4.970 2.282 2.282 2.282 . 0 0 "[ ]" 1
661 1 34 LEU QD 1 36 LEU HG 5.500 . 5.500 5.141 5.141 5.141 . 0 0 "[ ]" 1
662 1 24 VAL MG2 1 30 TRP QB 5.500 . 5.500 5.533 5.533 5.533 0.033 1 0 "[ ]" 1
663 1 61 PRO QB 1 61 PRO QG 4.970 . 4.970 1.981 1.981 1.981 . 0 0 "[ ]" 1
664 1 43 GLN HB2 1 43 GLN QG 3.350 . 3.350 2.180 2.180 2.180 . 0 0 "[ ]" 1
665 1 9 VAL MG1 1 21 THR HB 5.500 . 5.500 4.137 4.137 4.137 . 0 0 "[ ]" 1
666 1 21 THR MG 1 22 TYR HA 5.500 . 5.500 4.086 4.086 4.086 . 0 0 "[ ]" 1
667 1 21 THR MG 1 69 GLY QA 4.970 . 4.970 3.785 3.785 3.785 . 0 0 "[ ]" 1
668 1 21 THR HA 1 21 THR MG 2.750 . 2.750 2.436 2.436 2.436 . 0 0 "[ ]" 1
669 1 20 VAL MG1 1 22 TYR HA 5.500 . 5.500 4.083 4.083 4.083 . 0 0 "[ ]" 1
670 1 20 VAL MG1 1 21 THR HA 4.970 . 4.970 4.073 4.073 4.073 . 0 0 "[ ]" 1
671 1 61 PRO QD 1 61 PRO QG 4.970 . 4.970 1.970 1.970 1.970 . 0 0 "[ ]" 1
672 1 31 VAL QG 1 58 THR MG 2.500 . 2.500 2.528 2.528 2.528 0.028 1 0 "[ ]" 1
673 1 36 LEU QD 1 36 LEU HG 2.500 . 2.500 1.889 1.889 1.889 0.011 1 0 "[ ]" 1
674 1 36 LEU QD 1 40 GLN HB2 4.080 . 4.080 2.807 2.807 2.807 . 0 0 "[ ]" 1
675 1 17 ARG QB 1 71 THR MG 3.700 . 3.700 2.546 2.546 2.546 . 0 0 "[ ]" 1
676 1 34 LEU HB3 1 36 LEU HG 5.500 . 5.500 4.512 4.512 4.512 . 0 0 "[ ]" 1
677 1 42 VAL HB 1 42 VAL MG2 2.500 . 2.500 2.128 2.128 2.128 . 0 0 "[ ]" 1
678 1 8 ALA MB 1 20 VAL MG2 4.510 . 4.510 4.530 4.530 4.530 0.020 1 0 "[ ]" 1
679 1 34 LEU HG 1 83 ALA MB 4.970 . 4.970 2.391 2.391 2.391 . 0 0 "[ ]" 1
680 1 32 VAL HB 1 32 VAL QG 2.500 . 2.500 1.907 1.907 1.907 . 0 0 "[ ]" 1
681 1 33 THR MG 1 58 THR HA 5.500 . 5.500 3.435 3.435 3.435 . 0 0 "[ ]" 1
682 1 32 VAL QG 1 84 THR HB 2.500 . 2.500 2.701 2.701 2.701 0.201 1 0 "[ ]" 1
683 1 32 VAL QG 1 33 THR HA 3.040 . 3.040 3.146 3.146 3.146 0.106 1 0 "[ ]" 1
684 1 7 SER QB 1 9 VAL MG2 4.970 . 4.970 3.198 3.198 3.198 . 0 0 "[ ]" 1
685 1 29 SER HA 1 31 VAL QG 4.970 . 4.970 3.910 3.910 3.910 . 0 0 "[ ]" 1
686 1 9 VAL MG2 1 11 GLY QA 4.970 . 4.970 4.771 4.771 4.771 . 0 0 "[ ]" 1
687 1 36 LEU QD 1 54 SER HA 2.500 . 2.500 1.900 1.900 1.900 0.000 1 0 "[ ]" 1
688 1 42 VAL MG2 1 53 SER HA 2.750 . 2.750 2.747 2.747 2.747 . 0 0 "[ ]" 1
689 1 21 THR HB 1 21 THR MG 2.750 . 2.750 2.108 2.108 2.108 . 0 0 "[ ]" 1
690 1 22 TYR HB2 1 68 PHE QE 5.500 . 5.500 3.158 3.158 3.158 . 0 0 "[ ]" 1
691 1 32 VAL HB 1 68 PHE QE 5.500 . 5.500 5.523 5.523 5.523 0.023 1 0 "[ ]" 1
692 1 17 ARG HA 1 17 ARG QB 3.350 . 3.350 2.171 2.171 2.171 . 0 0 "[ ]" 1
693 1 17 ARG HA 1 17 ARG QG 3.040 . 3.040 3.035 3.035 3.035 . 0 0 "[ ]" 1
694 1 24 VAL MG2 1 66 ASN HA 5.500 . 5.500 3.263 3.263 3.263 . 0 0 "[ ]" 1
695 1 36 LEU QD 1 41 SER HA 2.750 . 2.750 2.150 2.150 2.150 . 0 0 "[ ]" 1
696 1 41 SER HA 1 42 VAL HB 5.500 . 5.500 4.796 4.796 4.796 . 0 0 "[ ]" 1
697 1 24 VAL HB 1 66 ASN HA 5.500 . 5.500 2.335 2.335 2.335 . 0 0 "[ ]" 1
698 1 86 ALA HA 1 86 ALA MB 2.500 . 2.500 2.109 2.109 2.109 . 0 0 "[ ]" 1
699 1 41 SER HA 1 54 SER QB 5.500 . 5.500 3.391 3.391 3.391 . 0 0 "[ ]" 1
700 1 47 ASN QB 1 68 PHE HA 2.500 . 2.500 1.891 1.891 1.891 0.009 1 0 "[ ]" 1
701 1 45 SER HA 1 45 SER QB 3.700 . 3.700 2.182 2.182 2.182 . 0 0 "[ ]" 1
702 1 30 TRP HA 1 30 TRP QB 3.350 . 3.350 2.499 2.499 2.499 . 0 0 "[ ]" 1
703 1 29 SER HA 1 29 SER QB 3.040 . 3.040 2.547 2.547 2.547 . 0 0 "[ ]" 1
704 1 10 ARG HA 1 10 ARG QD 4.510 . 4.510 3.388 3.388 3.388 . 0 0 "[ ]" 1
705 1 87 THR HB 1 87 THR MG 2.500 . 2.500 2.133 2.133 2.133 . 0 0 "[ ]" 1
706 1 1 THR HB 1 1 THR MG 2.500 . 2.500 2.140 2.140 2.140 . 0 0 "[ ]" 1
707 1 20 VAL MG1 1 21 THR HB 5.500 . 5.500 4.153 4.153 4.153 . 0 0 "[ ]" 1
708 1 10 ARG QD 1 20 VAL MG1 5.500 . 5.500 5.116 5.116 5.116 . 0 0 "[ ]" 1
709 1 43 GLN HB2 1 71 THR HB 5.500 . 5.500 3.115 3.115 3.115 . 0 0 "[ ]" 1
710 1 9 VAL MG1 1 11 GLY QA 5.500 . 5.500 3.894 3.894 3.894 . 0 0 "[ ]" 1
711 1 78 SER QB 1 79 ALA MB 4.080 . 4.080 3.316 3.316 3.316 . 0 0 "[ ]" 1
712 1 14 TRP HB3 1 15 ALA MB 5.500 . 5.500 3.913 3.913 3.913 . 0 0 "[ ]" 1
713 1 9 VAL HB 1 21 THR HB 4.080 . 4.080 2.843 2.843 2.843 . 0 0 "[ ]" 1
714 1 13 GLU QB 1 18 PHE QB 3.350 . 3.350 2.285 2.285 2.285 . 0 0 "[ ]" 1
715 1 47 ASN QB 1 68 PHE QB 4.510 . 4.510 2.727 2.727 2.727 . 0 0 "[ ]" 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 69
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 0.646
_Distance_constraint_stats_list.Viol_max 0.195
_Distance_constraint_stats_list.Viol_rms 0.0353
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0718
_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 2 GLY 0.000 0.000 . 0 "[ ]"
1 4 CYS 0.000 0.000 . 0 "[ ]"
1 5 SER 0.000 0.000 . 0 "[ ]"
1 6 VAL 0.143 0.080 1 0 "[ ]"
1 8 ALA 0.000 0.000 . 0 "[ ]"
1 9 VAL 0.097 0.097 1 0 "[ ]"
1 10 ARG 0.097 0.097 1 0 "[ ]"
1 11 GLY 0.097 0.097 1 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 GLU 0.000 0.000 . 0 "[ ]"
1 14 TRP 0.000 0.000 . 0 "[ ]"
1 17 ARG 0.002 0.002 1 0 "[ ]"
1 18 PHE 0.002 0.002 1 0 "[ ]"
1 19 ASN 0.000 0.000 . 0 "[ ]"
1 20 VAL 0.000 0.000 . 0 "[ ]"
1 21 THR 0.000 0.000 . 0 "[ ]"
1 22 TYR 0.000 0.000 . 0 "[ ]"
1 23 SER 0.000 0.000 . 0 "[ ]"
1 24 VAL 0.000 0.000 . 0 "[ ]"
1 25 SER 0.000 0.000 . 0 "[ ]"
1 26 GLY 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 SER 0.000 0.000 . 0 "[ ]"
1 30 TRP 0.020 0.020 1 0 "[ ]"
1 31 VAL 0.000 0.000 . 0 "[ ]"
1 32 VAL 0.143 0.080 1 0 "[ ]"
1 33 THR 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 35 GLY 0.000 0.000 . 0 "[ ]"
1 36 LEU 0.000 0.000 . 0 "[ ]"
1 37 ASN 0.000 0.000 . 0 "[ ]"
1 40 GLN 0.000 0.000 . 0 "[ ]"
1 42 VAL 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 SER 0.000 0.000 . 0 "[ ]"
1 46 TRP 0.000 0.000 . 0 "[ ]"
1 47 ASN 0.000 0.000 . 0 "[ ]"
1 48 ALA 0.000 0.000 . 0 "[ ]"
1 49 ALA 0.000 0.000 . 0 "[ ]"
1 50 LEU 0.195 0.195 1 0 "[ ]"
1 51 THR 0.005 0.005 1 0 "[ ]"
1 52 GLY 0.000 0.000 . 0 "[ ]"
1 53 SER 0.000 0.000 . 0 "[ ]"
1 54 SER 0.000 0.000 . 0 "[ ]"
1 56 THR 0.000 0.000 . 0 "[ ]"
1 57 VAL 0.000 0.000 . 0 "[ ]"
1 58 THR 0.000 0.000 . 0 "[ ]"
1 60 ARG 0.000 0.000 . 0 "[ ]"
1 66 ASN 0.020 0.020 1 0 "[ ]"
1 67 SER 0.000 0.000 . 0 "[ ]"
1 68 PHE 0.000 0.000 . 0 "[ ]"
1 69 GLY 0.000 0.000 . 0 "[ ]"
1 70 VAL 0.000 0.000 . 0 "[ ]"
1 71 THR 0.000 0.000 . 0 "[ ]"
1 72 PHE 0.002 0.002 1 0 "[ ]"
1 73 TYR 0.000 0.000 . 0 "[ ]"
1 74 LYS 0.000 0.000 . 0 "[ ]"
1 75 ASN 0.000 0.000 . 0 "[ ]"
1 76 GLY 0.000 0.000 . 0 "[ ]"
1 77 SER 0.000 0.000 . 0 "[ ]"
1 79 ALA 0.005 0.005 1 0 "[ ]"
1 80 THR 0.184 0.184 1 0 "[ ]"
1 81 PRO 0.000 0.000 . 0 "[ ]"
1 82 GLY 0.000 0.000 . 0 "[ ]"
1 83 ALA 0.033 0.033 1 0 "[ ]"
1 84 THR 0.080 0.080 1 0 "[ ]"
1 85 CYS 0.029 0.029 1 0 "[ ]"
1 86 ALA 0.000 0.000 . 0 "[ ]"
1 87 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 30 TRP HD1 1 30 TRP HE1 2.500 . 2.500 2.520 2.520 2.520 0.020 1 0 "[ ]" 2
2 1 50 LEU H 1 50 LEU QB 2.500 . 2.500 1.979 1.979 1.979 . 0 0 "[ ]" 2
3 1 32 VAL QG 1 34 LEU H 5.500 . 5.500 2.887 2.887 2.887 . 0 0 "[ ]" 2
4 1 35 GLY H 1 36 LEU H 5.500 . 5.500 3.949 3.949 3.949 . 0 0 "[ ]" 2
5 1 42 VAL MG1 1 56 THR H 6.000 2.400 6.000 4.097 4.097 4.097 . 0 0 "[ ]" 2
6 1 4 CYS QB 1 25 SER H 6.000 2.400 6.000 5.311 5.311 5.311 . 0 0 "[ ]" 2
7 1 24 VAL HB 1 25 SER H 3.350 . 3.350 2.314 2.314 2.314 . 0 0 "[ ]" 2
8 1 42 VAL H 1 53 SER HA 3.700 . 3.700 3.265 3.265 3.265 . 0 0 "[ ]" 2
9 1 49 ALA HA 1 60 ARG H 3.700 . 3.700 2.948 2.948 2.948 . 0 0 "[ ]" 2
10 1 40 GLN HA 1 73 TYR H 6.000 2.400 6.000 3.749 3.749 3.749 . 0 0 "[ ]" 2
11 1 18 PHE QR 1 20 VAL H 6.000 2.400 6.000 4.478 4.478 4.478 . 0 0 "[ ]" 2
12 1 74 LYS H 1 74 LYS QB 3.700 . 3.700 2.993 2.993 2.993 . 0 0 "[ ]" 2
13 1 13 GLU H 1 19 ASN H 6.000 2.400 6.000 3.950 3.950 3.950 . 0 0 "[ ]" 2
14 1 12 GLU QG 1 13 GLU H 3.040 . 3.040 3.033 3.033 3.033 . 0 0 "[ ]" 2
15 1 51 THR H 1 52 GLY QA 6.000 2.400 6.000 3.772 3.772 3.772 . 0 0 "[ ]" 2
16 1 50 LEU QB 1 51 THR H 2.750 . 2.750 2.749 2.749 2.749 . 0 0 "[ ]" 2
17 1 26 GLY QA 1 28 SER H 3.700 . 3.700 2.629 2.629 2.629 . 0 0 "[ ]" 2
18 1 27 SER QB 1 28 SER H 4.510 . 4.510 2.183 2.183 2.183 . 0 0 "[ ]" 2
19 1 36 LEU HB3 1 37 ASN H 3.350 . 3.350 2.026 2.026 2.026 . 0 0 "[ ]" 2
20 1 31 VAL H 1 31 VAL HB 3.040 . 3.040 2.956 2.956 2.956 . 0 0 "[ ]" 2
21 1 50 LEU QB 1 58 THR H 6.000 2.400 6.000 4.103 4.103 4.103 . 0 0 "[ ]" 2
22 1 4 CYS H 1 5 SER HA 6.000 2.400 6.000 4.122 4.122 4.122 . 0 0 "[ ]" 2
23 1 74 LYS QB 1 77 SER H 5.500 . 5.500 2.212 2.212 2.212 . 0 0 "[ ]" 2
24 1 17 ARG QD 1 18 PHE H 6.000 2.400 6.000 4.161 4.161 4.161 . 0 0 "[ ]" 2
25 1 17 ARG QG 1 18 PHE H 3.350 . 3.350 3.352 3.352 3.352 0.002 1 0 "[ ]" 2
26 1 42 VAL MG1 1 54 SER H 3.350 . 3.350 2.835 2.835 2.835 . 0 0 "[ ]" 2
27 1 4 CYS H 1 5 SER H 5.500 . 5.500 3.418 3.418 3.418 . 0 0 "[ ]" 2
28 1 9 VAL HB 1 11 GLY H 3.040 . 3.040 3.137 3.137 3.137 0.097 1 0 "[ ]" 2
29 1 74 LYS QB 1 75 ASN H 3.350 . 3.350 2.599 2.599 2.599 . 0 0 "[ ]" 2
30 1 45 SER QB 1 48 ALA H 6.000 2.400 6.000 3.618 3.618 3.618 . 0 0 "[ ]" 2
31 1 6 VAL QG 1 84 THR H 3.350 . 3.350 1.820 1.820 1.820 0.080 1 0 "[ ]" 2
32 1 25 SER QB 1 26 GLY H 3.040 . 3.040 1.962 1.962 1.962 . 0 0 "[ ]" 2
33 1 33 THR HB 1 35 GLY H 6.000 2.400 6.000 4.534 4.534 4.534 . 0 0 "[ ]" 2
34 1 42 VAL HA 1 44 SER H 4.510 . 4.510 3.900 3.900 3.900 . 0 0 "[ ]" 2
35 1 42 VAL MG2 1 44 SER H 4.510 . 4.510 3.925 3.925 3.925 . 0 0 "[ ]" 2
36 1 36 LEU HA 1 40 GLN QE 6.000 2.400 6.000 2.771 2.771 2.771 . 0 0 "[ ]" 2
37 1 45 SER QB 1 69 GLY H 4.510 . 4.510 3.080 3.080 3.080 . 0 0 "[ ]" 2
38 1 48 ALA MB 1 69 GLY H 5.500 . 5.500 3.693 3.693 3.693 . 0 0 "[ ]" 2
39 1 17 ARG QD 1 72 PHE H 5.500 . 5.500 3.706 3.706 3.706 . 0 0 "[ ]" 2
40 1 9 VAL MG2 1 23 SER H 5.500 . 5.500 3.523 3.523 3.523 . 0 0 "[ ]" 2
41 1 80 THR H 1 80 THR HA 2.500 . 2.500 2.684 2.684 2.684 0.184 1 0 "[ ]" 2
42 1 18 PHE QR 1 74 LYS H 6.000 2.400 6.000 3.952 3.952 3.952 . 0 0 "[ ]" 2
43 1 74 LYS QB 1 76 GLY H 5.500 . 5.500 2.326 2.326 2.326 . 0 0 "[ ]" 2
44 1 5 SER H 1 85 CYS HB2 4.970 . 4.970 4.094 4.094 4.094 . 0 0 "[ ]" 2
45 1 76 GLY QA 1 77 SER H 3.700 . 3.700 2.385 2.385 2.385 . 0 0 "[ ]" 2
46 1 70 VAL QG 1 72 PHE HZ 3.350 . 3.350 2.682 2.682 2.682 . 0 0 "[ ]" 2
47 1 70 VAL QG 1 72 PHE QE 3.040 . 3.040 2.589 2.589 2.589 . 0 0 "[ ]" 2
48 1 70 VAL QG 1 72 PHE QD 3.700 . 3.700 2.727 2.727 2.727 . 0 0 "[ ]" 2
49 1 53 SER HA 1 54 SER H 3.040 . 3.040 2.590 2.590 2.590 . 0 0 "[ ]" 2
50 1 31 VAL HB 1 32 VAL H 3.040 . 3.040 2.816 2.816 2.816 . 0 0 "[ ]" 2
51 1 26 GLY QA 1 27 SER H 3.700 . 3.700 2.498 2.498 2.498 . 0 0 "[ ]" 2
52 1 42 VAL MG1 1 72 PHE QE 5.500 . 5.500 4.138 4.138 4.138 . 0 0 "[ ]" 2
53 1 57 VAL MG1 1 72 PHE QE 4.970 . 4.970 2.937 2.937 2.937 . 0 0 "[ ]" 2
54 1 50 LEU QB 1 50 LEU QD 2.500 . 2.500 1.705 1.705 1.705 0.195 1 0 "[ ]" 2
55 1 21 THR MG 1 23 SER HB3 4.080 . 4.080 3.316 3.316 3.316 . 0 0 "[ ]" 2
56 1 6 VAL QG 1 83 ALA MB 2.500 . 2.500 1.867 1.867 1.867 0.033 1 0 "[ ]" 2
57 1 6 VAL QG 1 85 CYS HA 3.350 . 3.350 3.379 3.379 3.379 0.029 1 0 "[ ]" 2
58 1 6 VAL QG 1 84 THR HA 3.350 . 3.350 3.137 3.137 3.137 . 0 0 "[ ]" 2
59 1 8 ALA HA 1 9 VAL MG2 4.970 . 4.970 3.292 3.292 3.292 . 0 0 "[ ]" 2
60 1 22 TYR HB2 1 22 TYR QD 2.750 . 2.750 2.275 2.275 2.275 . 0 0 "[ ]" 2
61 1 74 LYS HA 1 74 LYS QB 3.700 . 3.700 2.165 2.165 2.165 . 0 0 "[ ]" 2
62 1 45 SER QB 1 50 LEU QD 4.510 . 4.510 1.975 1.975 1.975 . 0 0 "[ ]" 2
63 1 12 GLU HB2 1 14 TRP HH2 4.080 . 4.080 2.311 2.311 2.311 . 0 0 "[ ]" 2
64 1 4 CYS QB 1 31 VAL QG 5.500 . 5.500 4.182 4.182 4.182 . 0 0 "[ ]" 2
65 1 9 VAL MG1 1 22 TYR HA 3.700 . 3.700 3.484 3.484 3.484 . 0 0 "[ ]" 2
66 1 19 ASN HB2 1 71 THR HA 5.500 . 5.500 2.837 2.837 2.837 . 0 0 "[ ]" 2
67 1 30 TRP HA 1 30 TRP QB 3.040 . 3.040 2.484 2.484 2.484 . 0 0 "[ ]" 2
68 1 51 THR HB 1 51 THR MG 2.500 . 2.500 1.895 1.895 1.895 0.005 1 0 "[ ]" 2
69 1 2 GLY HA3 1 83 ALA MB 3.700 . 3.700 3.343 3.343 3.343 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 52
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 0.475
_Distance_constraint_stats_list.Viol_max 0.162
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0091
_Distance_constraint_stats_list.Viol_average_violations_only 0.0365
_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 7 SER 0.019 0.019 1 0 "[ ]"
1 9 VAL 0.078 0.067 1 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 14 TRP 0.000 0.000 . 0 "[ ]"
1 16 ASP 0.000 0.000 . 0 "[ ]"
1 17 ARG 0.000 0.000 . 0 "[ ]"
1 18 PHE 0.000 0.000 . 0 "[ ]"
1 19 ASN 0.000 0.000 . 0 "[ ]"
1 20 VAL 0.013 0.013 1 0 "[ ]"
1 21 THR 0.078 0.067 1 0 "[ ]"
1 22 TYR 0.004 0.004 1 0 "[ ]"
1 23 SER 0.019 0.019 1 0 "[ ]"
1 24 VAL 0.000 0.000 . 0 "[ ]"
1 32 VAL 0.109 0.109 1 0 "[ ]"
1 33 THR 0.181 0.162 1 0 "[ ]"
1 34 LEU 0.013 0.013 1 0 "[ ]"
1 35 GLY 0.027 0.027 1 0 "[ ]"
1 41 SER 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 46 TRP 0.012 0.012 1 0 "[ ]"
1 49 ALA 0.012 0.012 1 0 "[ ]"
1 51 THR 0.007 0.007 1 0 "[ ]"
1 57 VAL 0.013 0.013 1 0 "[ ]"
1 58 THR 0.007 0.007 1 0 "[ ]"
1 59 ALA 0.109 0.109 1 0 "[ ]"
1 60 ARG 0.012 0.012 1 0 "[ ]"
1 66 ASN 0.000 0.000 . 0 "[ ]"
1 68 PHE 0.004 0.004 1 0 "[ ]"
1 69 GLY 0.012 0.012 1 0 "[ ]"
1 70 VAL 0.013 0.013 1 0 "[ ]"
1 71 THR 0.000 0.000 . 0 "[ ]"
1 72 PHE 0.000 0.000 . 0 "[ ]"
1 73 TYR 0.000 0.000 . 0 "[ ]"
1 74 LYS 0.000 0.000 . 0 "[ ]"
1 82 GLY 0.027 0.027 1 0 "[ ]"
1 84 THR 0.181 0.162 1 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 7 SER H 1 23 SER O 2.300 . 2.500 2.519 2.519 2.519 0.019 1 0 "[ ]" 3
2 1 7 SER N 1 23 SER O 3.300 2.500 3.500 2.845 2.845 2.845 . 0 0 "[ ]" 3
3 1 18 PHE H 1 72 PHE O 2.300 . 2.500 2.101 2.101 2.101 . 0 0 "[ ]" 3
4 1 18 PHE N 1 72 PHE O 3.300 2.500 3.500 3.062 3.062 3.062 . 0 0 "[ ]" 3
5 1 20 VAL H 1 70 VAL O 2.300 . 2.500 2.497 2.497 2.497 . 0 0 "[ ]" 3
6 1 20 VAL N 1 70 VAL O 3.300 2.500 3.500 3.324 3.324 3.324 . 0 0 "[ ]" 3
7 1 7 SER O 1 23 SER H 2.300 . 2.500 2.080 2.080 2.080 . 0 0 "[ ]" 3
8 1 7 SER O 1 23 SER N 3.300 2.500 3.500 2.965 2.965 2.965 . 0 0 "[ ]" 3
9 1 33 THR H 1 84 THR O 2.300 . 2.500 2.662 2.662 2.662 0.162 1 0 "[ ]" 3
10 1 33 THR N 1 84 THR O 3.300 2.500 3.500 3.489 3.489 3.489 . 0 0 "[ ]" 3
11 1 51 THR O 1 58 THR H 2.300 . 2.500 2.507 2.507 2.507 0.007 1 0 "[ ]" 3
12 1 51 THR O 1 58 THR N 3.300 2.500 3.500 3.316 3.316 3.316 . 0 0 "[ ]" 3
13 1 32 VAL O 1 59 ALA H 2.300 . 2.500 2.609 2.609 2.609 0.109 1 0 "[ ]" 3
14 1 32 VAL O 1 59 ALA N 3.300 2.500 3.500 3.410 3.410 3.410 . 0 0 "[ ]" 3
15 1 22 TYR O 1 68 PHE H 2.300 . 2.500 2.504 2.504 2.504 0.004 1 0 "[ ]" 3
16 1 22 TYR O 1 68 PHE N 3.300 2.500 3.500 3.272 3.272 3.272 . 0 0 "[ ]" 3
17 1 20 VAL O 1 70 VAL H 2.300 . 2.500 2.513 2.513 2.513 0.013 1 0 "[ ]" 3
18 1 20 VAL O 1 70 VAL N 3.300 2.500 3.500 3.389 3.389 3.389 . 0 0 "[ ]" 3
19 1 18 PHE O 1 72 PHE H 2.300 . 2.500 2.337 2.337 2.337 . 0 0 "[ ]" 3
20 1 18 PHE O 1 72 PHE N 3.300 2.500 3.500 2.899 2.899 2.899 . 0 0 "[ ]" 3
21 1 33 THR O 1 84 THR H 2.300 . 2.500 2.519 2.519 2.519 0.019 1 0 "[ ]" 3
22 1 33 THR O 1 84 THR N 3.300 2.500 3.500 3.333 3.333 3.333 . 0 0 "[ ]" 3
23 1 14 TRP H 1 17 ARG O 2.300 . 2.500 2.098 2.098 2.098 . 0 0 "[ ]" 3
24 1 14 TRP N 1 17 ARG O 3.300 2.500 3.500 2.633 2.633 2.633 . 0 0 "[ ]" 3
25 1 12 GLU O 1 19 ASN H 2.300 . 2.500 2.337 2.337 2.337 . 0 0 "[ ]" 3
26 1 12 GLU O 1 19 ASN N 3.300 2.500 3.500 2.966 2.966 2.966 . 0 0 "[ ]" 3
27 1 9 VAL O 1 21 THR H 2.300 . 2.500 2.567 2.567 2.567 0.067 1 0 "[ ]" 3
28 1 9 VAL O 1 21 THR N 3.300 2.500 3.500 3.511 3.511 3.511 0.011 1 0 "[ ]" 3
29 1 24 VAL H 1 66 ASN O 2.300 . 2.500 2.156 2.156 2.156 . 0 0 "[ ]" 3
30 1 24 VAL N 1 66 ASN O 3.300 2.500 3.500 2.710 2.710 2.710 . 0 0 "[ ]" 3
31 1 34 LEU H 1 57 VAL O 2.300 . 2.500 2.037 2.037 2.037 . 0 0 "[ ]" 3
32 1 34 LEU N 1 57 VAL O 3.300 2.500 3.500 2.864 2.864 2.864 . 0 0 "[ ]" 3
33 1 22 TYR H 1 68 PHE O 2.300 . 2.500 2.398 2.398 2.398 . 0 0 "[ ]" 3
34 1 22 TYR N 1 68 PHE O 3.300 2.500 3.500 3.206 3.206 3.206 . 0 0 "[ ]" 3
35 1 35 GLY H 1 82 GLY O 2.300 . 2.500 2.527 2.527 2.527 0.027 1 0 "[ ]" 3
36 1 35 GLY N 1 82 GLY O 3.300 2.500 3.500 3.423 3.423 3.423 . 0 0 "[ ]" 3
37 1 46 TRP H 1 69 GLY O 2.300 . 2.500 2.447 2.447 2.447 . 0 0 "[ ]" 3
38 1 46 TRP N 1 69 GLY O 3.300 2.500 3.500 3.305 3.305 3.305 . 0 0 "[ ]" 3
39 1 49 ALA H 1 60 ARG O 2.300 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 3
40 1 49 ALA N 1 60 ARG O 3.300 2.500 3.500 3.428 3.428 3.428 . 0 0 "[ ]" 3
41 1 51 THR H 1 58 THR O 2.300 . 2.500 2.102 2.102 2.102 . 0 0 "[ ]" 3
42 1 51 THR N 1 58 THR O 3.300 2.500 3.500 2.906 2.906 2.906 . 0 0 "[ ]" 3
43 1 34 LEU O 1 57 VAL H 2.300 . 2.500 2.513 2.513 2.513 0.013 1 0 "[ ]" 3
44 1 34 LEU O 1 57 VAL N 3.300 2.500 3.500 3.450 3.450 3.450 . 0 0 "[ ]" 3
45 1 46 TRP O 1 69 GLY H 2.300 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 3
46 1 46 TRP O 1 69 GLY N 3.300 2.500 3.500 3.394 3.394 3.394 . 0 0 "[ ]" 3
47 1 44 SER O 1 71 THR H 2.300 . 2.500 2.159 2.159 2.159 . 0 0 "[ ]" 3
48 1 44 SER O 1 71 THR N 3.300 2.500 3.500 3.070 3.070 3.070 . 0 0 "[ ]" 3
49 1 41 SER O 1 73 TYR H 2.300 . 2.500 2.415 2.415 2.415 . 0 0 "[ ]" 3
50 1 41 SER O 1 73 TYR N 3.300 2.500 3.500 3.349 3.349 3.349 . 0 0 "[ ]" 3
51 1 16 ASP O 1 74 LYS H 2.300 . 2.500 2.493 2.493 2.493 . 0 0 "[ ]" 3
52 1 16 ASP O 1 74 LYS N 3.300 2.500 3.500 3.445 3.445 3.445 . 0 0 "[ ]" 3
stop_
save_
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