NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_dress | stage | program | type | subtype | subsubtype |
|
|
373998 |
1e5b   |
4623 | cing | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e5b
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 441
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 1.350
_Distance_constraint_stats_list.Viol_max 0.167
_Distance_constraint_stats_list.Viol_rms 0.0141
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0237
_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 3 CYS 0.048 0.048 1 0 "[ ]"
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.181 0.058 1 0 "[ ]"
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.007 0.007 1 0 "[ ]"
1 8 THR 0.001 0.001 1 0 "[ ]"
1 9 ARG 0.001 0.001 1 0 "[ ]"
1 11 GLU 0.015 0.015 1 0 "[ ]"
1 12 GLU 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.055 0.027 1 0 "[ ]"
1 14 SER 0.027 0.027 1 0 "[ ]"
1 15 ASP 0.139 0.075 1 0 "[ ]"
1 16 GLY 0.053 0.029 1 0 "[ ]"
1 17 PHE 0.034 0.016 1 0 "[ ]"
1 18 ASN 0.015 0.015 1 0 "[ ]"
1 19 VAL 0.014 0.014 1 0 "[ ]"
1 20 THR 0.063 0.062 1 0 "[ ]"
1 21 TYR 0.265 0.074 1 0 "[ ]"
1 22 SER 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.037 0.026 1 0 "[ ]"
1 25 GLY 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 TRP 0.106 0.058 1 0 "[ ]"
1 30 THR 0.000 0.000 . 0 "[ ]"
1 31 VAL 0.016 0.016 1 0 "[ ]"
1 32 ASN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.018 0.009 1 0 "[ ]"
1 35 LEU 0.031 0.016 1 0 "[ ]"
1 36 ASN 0.011 0.009 1 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 SER 0.000 0.000 . 0 "[ ]"
1 39 GLN 0.000 0.000 . 0 "[ ]"
1 40 THR 0.009 0.009 1 0 "[ ]"
1 41 ILE 0.007 0.004 1 0 "[ ]"
1 42 GLN 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.019 0.011 1 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.001 0.001 1 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.132 0.097 1 0 "[ ]"
1 48 ASN 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 THR 0.001 0.001 1 0 "[ ]"
1 51 GLY 0.004 0.003 1 0 "[ ]"
1 52 SER 0.134 0.134 1 0 "[ ]"
1 53 GLY 0.008 0.008 1 0 "[ ]"
1 55 THR 0.170 0.167 1 0 "[ ]"
1 56 ARG 0.001 0.001 1 0 "[ ]"
1 57 THR 0.001 0.001 1 0 "[ ]"
1 58 VAL 0.017 0.008 1 0 "[ ]"
1 59 THR 0.000 0.000 . 0 "[ ]"
1 60 PRO 0.000 0.000 . 0 "[ ]"
1 61 ASN 0.000 0.000 . 0 "[ ]"
1 62 GLY 0.000 0.000 . 0 "[ ]"
1 63 SER 0.000 0.000 . 0 "[ ]"
1 65 ASN 0.000 0.000 . 0 "[ ]"
1 66 THR 0.000 0.000 . 0 "[ ]"
1 67 PHE 0.009 0.009 1 0 "[ ]"
1 68 GLY 0.000 0.000 . 0 "[ ]"
1 69 VAL 0.022 0.014 1 0 "[ ]"
1 70 THR 0.001 0.001 1 0 "[ ]"
1 71 VAL 0.007 0.004 1 0 "[ ]"
1 72 MET 0.014 0.010 1 0 "[ ]"
1 73 LYS 0.015 0.015 1 0 "[ ]"
1 74 ASN 0.058 0.038 1 0 "[ ]"
1 75 GLY 0.038 0.038 1 0 "[ ]"
1 76 SER 0.000 0.000 . 0 "[ ]"
1 77 SER 0.000 0.000 . 0 "[ ]"
1 78 THR 0.000 0.000 . 0 "[ ]"
1 79 THR 0.074 0.074 1 0 "[ ]"
1 80 PRO 0.068 0.040 1 0 "[ ]"
1 81 ALA 0.002 0.002 1 0 "[ ]"
1 82 ALA 0.106 0.049 1 0 "[ ]"
1 83 THR 0.046 0.046 1 0 "[ ]"
1 84 CYS 0.030 0.024 1 0 "[ ]"
1 85 ALA 0.000 0.000 . 0 "[ ]"
1 86 GLY 0.000 0.000 . 0 "[ ]"
1 87 SER 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 2 GLY QA 1 3 CYS H 2.500 . 2.500 2.315 2.315 2.315 . 0 0 "[ ]" 1
2 1 3 CYS HA 1 25 GLY QA 5.040 . 5.040 3.164 3.164 3.164 . 0 0 "[ ]" 1
3 1 3 CYS HA 1 4 SER H 2.500 . 2.500 2.257 2.257 2.257 . 0 0 "[ ]" 1
4 1 3 CYS HA 1 26 SER H 5.500 . 5.500 3.888 3.888 3.888 . 0 0 "[ ]" 1
5 1 3 CYS H 1 3 CYS HB3 3.000 . 3.000 2.871 2.871 2.871 . 0 0 "[ ]" 1
6 1 3 CYS H 1 84 CYS HB3 5.500 . 5.500 4.298 4.298 4.298 . 0 0 "[ ]" 1
7 1 3 CYS H 1 4 SER H 5.500 . 5.500 4.667 4.667 4.667 . 0 0 "[ ]" 1
8 1 3 CYS HB3 1 4 SER H 3.880 . 3.880 3.872 3.872 3.872 . 0 0 "[ ]" 1
9 1 3 CYS HB2 1 26 SER H 5.040 . 5.040 4.590 4.590 4.590 . 0 0 "[ ]" 1
10 1 3 CYS HB3 1 5 VAL QG 5.500 . 5.500 5.548 5.548 5.548 0.048 1 0 "[ ]" 1
11 1 4 SER HA 1 84 CYS HB3 4.620 . 4.620 3.790 3.790 3.790 . 0 0 "[ ]" 1
12 1 4 SER HA 1 5 VAL H 2.500 . 2.500 2.356 2.356 2.356 . 0 0 "[ ]" 1
13 1 4 SER H 1 23 VAL MG1 4.230 . 4.230 3.700 3.700 3.700 . 0 0 "[ ]" 1
14 1 5 VAL HA 1 5 VAL HB 3.000 . 3.000 2.446 2.446 2.446 . 0 0 "[ ]" 1
15 1 5 VAL HA 1 5 VAL QG 2.730 . 2.730 2.359 2.359 2.359 . 0 0 "[ ]" 1
16 1 5 VAL HA 1 23 VAL HA 3.550 . 3.550 1.874 1.874 1.874 0.026 1 0 "[ ]" 1
17 1 5 VAL HA 1 23 VAL MG1 4.230 . 4.230 3.442 3.442 3.442 . 0 0 "[ ]" 1
18 1 5 VAL HB 1 84 CYS HB2 4.230 . 4.230 2.822 2.822 2.822 . 0 0 "[ ]" 1
19 1 5 VAL HB 1 23 VAL MG1 4.620 . 4.620 3.208 3.208 3.208 . 0 0 "[ ]" 1
20 1 5 VAL HB 1 23 VAL MG2 3.260 . 3.260 2.238 2.238 2.238 . 0 0 "[ ]" 1
21 1 5 VAL HB 1 29 TRP HE3 4.230 . 4.230 4.288 4.288 4.288 0.058 1 0 "[ ]" 1
22 1 5 VAL H 1 84 CYS HB3 5.040 . 5.040 2.918 2.918 2.918 . 0 0 "[ ]" 1
23 1 5 VAL H 1 5 VAL HB 3.260 . 3.260 2.742 2.742 2.742 . 0 0 "[ ]" 1
24 1 5 VAL H 1 5 VAL QG 2.500 . 2.500 1.861 1.861 1.861 0.039 1 0 "[ ]" 1
25 1 5 VAL QG 1 82 ALA MB 2.500 . 2.500 2.511 2.511 2.511 0.011 1 0 "[ ]" 1
26 1 5 VAL QG 1 84 CYS HB3 2.730 . 2.730 2.710 2.710 2.710 . 0 0 "[ ]" 1
27 1 5 VAL QG 1 22 SER H 3.550 . 3.550 3.482 3.482 3.482 . 0 0 "[ ]" 1
28 1 5 VAL QG 1 83 THR H 5.040 . 5.040 3.760 3.760 3.760 . 0 0 "[ ]" 1
29 1 5 VAL QG 1 84 CYS H 3.880 . 3.880 3.250 3.250 3.250 . 0 0 "[ ]" 1
30 1 6 THR H 1 22 SER H 3.260 . 3.260 2.919 2.919 2.919 . 0 0 "[ ]" 1
31 1 6 THR H 1 22 SER QB 4.620 . 4.620 3.665 3.665 3.665 . 0 0 "[ ]" 1
32 1 7 ALA HA 1 21 TYR HA 5.500 . 5.500 1.893 1.893 1.893 0.007 1 0 "[ ]" 1
33 1 7 ALA H 1 7 ALA MB 2.500 . 2.500 2.481 2.481 2.481 . 0 0 "[ ]" 1
34 1 8 THR MG 1 9 ARG H 3.000 . 3.000 3.001 3.001 3.001 0.001 1 0 "[ ]" 1
35 1 9 ARG HA 1 9 ARG QD 3.880 . 3.880 3.531 3.531 3.531 . 0 0 "[ ]" 1
36 1 9 ARG HA 1 19 VAL MG2 3.260 . 3.260 2.567 2.567 2.567 . 0 0 "[ ]" 1
37 1 9 ARG H 1 19 VAL MG2 5.500 . 5.500 4.237 4.237 4.237 . 0 0 "[ ]" 1
38 1 9 ARG HB3 1 9 ARG QD 4.230 . 4.230 2.437 2.437 2.437 . 0 0 "[ ]" 1
39 1 9 ARG QD 1 79 THR H 5.500 . 5.500 3.296 3.296 3.296 . 0 0 "[ ]" 1
40 1 9 ARG QB 1 9 ARG HE 3.260 . 3.260 1.982 1.982 1.982 . 0 0 "[ ]" 1
41 1 9 ARG QD 1 9 ARG HE 2.500 . 2.500 2.419 2.419 2.419 . 0 0 "[ ]" 1
42 1 9 ARG QG 1 19 VAL MG2 5.040 . 5.040 2.248 2.248 2.248 . 0 0 "[ ]" 1
43 1 11 GLU HA 1 12 GLU H 2.500 . 2.500 2.474 2.474 2.474 . 0 0 "[ ]" 1
44 1 11 GLU H 1 12 GLU H 5.040 . 5.040 4.616 4.616 4.616 . 0 0 "[ ]" 1
45 1 11 GLU H 1 18 ASN QB 2.730 . 2.730 1.992 1.992 1.992 . 0 0 "[ ]" 1
46 1 11 GLU H 1 18 ASN QD 3.550 . 3.550 3.565 3.565 3.565 0.015 1 0 "[ ]" 1
47 1 12 GLU HA 1 18 ASN H 4.620 . 4.620 3.372 3.372 3.372 . 0 0 "[ ]" 1
48 1 13 TRP HA 1 14 SER H 2.730 . 2.730 2.757 2.757 2.757 0.027 1 0 "[ ]" 1
49 1 13 TRP H 1 17 PHE QB 3.550 . 3.550 3.430 3.430 3.430 . 0 0 "[ ]" 1
50 1 13 TRP H 1 16 GLY H 4.230 . 4.230 3.099 3.099 3.099 . 0 0 "[ ]" 1
51 1 13 TRP H 1 13 TRP QB 5.040 . 5.040 3.327 3.327 3.327 . 0 0 "[ ]" 1
52 1 13 TRP QB 1 15 ASP H 5.500 . 5.500 3.556 3.556 3.556 . 0 0 "[ ]" 1
53 1 13 TRP HD1 1 15 ASP HA 5.500 . 5.500 3.765 3.765 3.765 . 0 0 "[ ]" 1
54 1 13 TRP HD1 1 15 ASP QB 3.260 . 3.260 1.874 1.874 1.874 0.026 1 0 "[ ]" 1
55 1 13 TRP HD1 1 16 GLY H 3.000 . 3.000 2.376 2.376 2.376 . 0 0 "[ ]" 1
56 1 13 TRP HD1 1 72 MET ME 5.500 . 5.500 4.789 4.789 4.789 . 0 0 "[ ]" 1
57 1 13 TRP HD1 1 14 SER H 3.550 . 3.550 3.233 3.233 3.233 . 0 0 "[ ]" 1
58 1 13 TRP HD1 1 14 SER QB 4.230 . 4.230 4.226 4.226 4.226 . 0 0 "[ ]" 1
59 1 13 TRP HA 1 13 TRP HD1 4.620 . 4.620 4.493 4.493 4.493 . 0 0 "[ ]" 1
60 1 13 TRP QB 1 13 TRP HD1 2.730 . 2.730 2.585 2.585 2.585 . 0 0 "[ ]" 1
61 1 13 TRP HE1 1 15 ASP H 5.040 . 5.040 3.814 3.814 3.814 . 0 0 "[ ]" 1
62 1 13 TRP HE1 1 15 ASP QB 3.880 . 3.880 1.899 1.899 1.899 0.001 1 0 "[ ]" 1
63 1 13 TRP HE1 1 16 GLY H 3.880 . 3.880 2.441 2.441 2.441 . 0 0 "[ ]" 1
64 1 13 TRP HE1 1 16 GLY HA3 5.500 . 5.500 4.250 4.250 4.250 . 0 0 "[ ]" 1
65 1 13 TRP HE1 1 72 MET ME 5.040 . 5.040 3.511 3.511 3.511 . 0 0 "[ ]" 1
66 1 13 TRP HZ2 1 17 PHE H 4.620 . 4.620 4.606 4.606 4.606 . 0 0 "[ ]" 1
67 1 14 SER HA 1 15 ASP H 4.230 . 4.230 2.840 2.840 2.840 . 0 0 "[ ]" 1
68 1 14 SER HA 1 16 GLY H 5.500 . 5.500 4.651 4.651 4.651 . 0 0 "[ ]" 1
69 1 14 SER H 1 15 ASP H 3.880 . 3.880 3.254 3.254 3.254 . 0 0 "[ ]" 1
70 1 14 SER H 1 16 GLY H 5.500 . 5.500 4.629 4.629 4.629 . 0 0 "[ ]" 1
71 1 14 SER QB 1 16 GLY H 5.500 . 5.500 5.424 5.424 5.424 . 0 0 "[ ]" 1
72 1 15 ASP HA 1 15 ASP QB 2.500 . 2.500 2.506 2.506 2.506 0.006 1 0 "[ ]" 1
73 1 15 ASP HA 1 16 GLY H 3.550 . 3.550 3.549 3.549 3.549 . 0 0 "[ ]" 1
74 1 15 ASP HA 1 73 LYS H 5.040 . 5.040 4.555 4.555 4.555 . 0 0 "[ ]" 1
75 1 15 ASP H 1 15 ASP QB 2.730 . 2.730 2.805 2.805 2.805 0.075 1 0 "[ ]" 1
76 1 15 ASP H 1 16 GLY H 2.730 . 2.730 1.871 1.871 1.871 0.029 1 0 "[ ]" 1
77 1 15 ASP QB 1 16 GLY H 4.230 . 4.230 2.656 2.656 2.656 . 0 0 "[ ]" 1
78 1 16 GLY H 1 17 PHE H 5.040 . 5.040 4.373 4.373 4.373 . 0 0 "[ ]" 1
79 1 16 GLY H 1 17 PHE QB 5.500 . 5.500 4.984 4.984 4.984 . 0 0 "[ ]" 1
80 1 16 GLY HA2 1 72 MET HA 4.620 . 4.620 2.939 2.939 2.939 . 0 0 "[ ]" 1
81 1 16 GLY HA2 1 17 PHE H 2.730 . 2.730 2.739 2.739 2.739 0.009 1 0 "[ ]" 1
82 1 16 GLY HA3 1 73 LYS H 3.550 . 3.550 1.885 1.885 1.885 0.015 1 0 "[ ]" 1
83 1 17 PHE HA 1 18 ASN H 2.730 . 2.730 2.234 2.234 2.234 . 0 0 "[ ]" 1
84 1 17 PHE H 1 72 MET HA 5.040 . 5.040 4.716 4.716 4.716 . 0 0 "[ ]" 1
85 1 17 PHE H 1 70 THR HA 5.500 . 5.500 3.959 3.959 3.959 . 0 0 "[ ]" 1
86 1 17 PHE H 1 71 VAL H 3.550 . 3.550 2.152 2.152 2.152 . 0 0 "[ ]" 1
87 1 17 PHE HZ 1 36 ASN QD 3.260 . 3.260 3.269 3.269 3.269 0.009 1 0 "[ ]" 1
88 1 17 PHE HZ 1 80 PRO HD3 2.730 . 2.730 2.541 2.541 2.541 . 0 0 "[ ]" 1
89 1 17 PHE HZ 1 79 THR H 5.040 . 5.040 4.679 4.679 4.679 . 0 0 "[ ]" 1
90 1 17 PHE QD 1 73 LYS H 5.040 . 5.040 3.781 3.781 3.781 . 0 0 "[ ]" 1
91 1 17 PHE QD 1 35 LEU QD 5.500 . 5.500 5.516 5.516 5.516 0.016 1 0 "[ ]" 1
92 1 17 PHE QD 1 18 ASN H 4.620 . 4.620 4.410 4.410 4.410 . 0 0 "[ ]" 1
93 1 17 PHE QD 1 18 ASN QB 5.500 . 5.500 5.452 5.452 5.452 . 0 0 "[ ]" 1
94 1 17 PHE QD 1 80 PRO HD2 5.500 . 5.500 4.623 4.623 4.623 . 0 0 "[ ]" 1
95 1 17 PHE QE 1 35 LEU QD 5.500 . 5.500 4.279 4.279 4.279 . 0 0 "[ ]" 1
96 1 17 PHE QE 1 77 SER HA 3.000 . 3.000 2.872 2.872 2.872 . 0 0 "[ ]" 1
97 1 17 PHE QE 1 79 THR H 5.500 . 5.500 4.443 4.443 4.443 . 0 0 "[ ]" 1
98 1 18 ASN HA 1 71 VAL H 3.880 . 3.880 3.704 3.704 3.704 . 0 0 "[ ]" 1
99 1 18 ASN H 1 18 ASN QB 3.000 . 3.000 2.364 2.364 2.364 . 0 0 "[ ]" 1
100 1 18 ASN QB 1 19 VAL H 3.880 . 3.880 3.757 3.757 3.757 . 0 0 "[ ]" 1
101 1 18 ASN QB 1 45 TRP HH2 3.260 . 3.260 2.517 2.517 2.517 . 0 0 "[ ]" 1
102 1 18 ASN QB 1 45 TRP HZ2 4.230 . 4.230 2.403 2.403 2.403 . 0 0 "[ ]" 1
103 1 18 ASN QB 1 18 ASN QD 2.500 . 2.500 2.205 2.205 2.205 . 0 0 "[ ]" 1
104 1 18 ASN QD 1 45 TRP HH2 5.040 . 5.040 3.719 3.719 3.719 . 0 0 "[ ]" 1
105 1 19 VAL H 1 69 VAL H 3.260 . 3.260 3.274 3.274 3.274 0.014 1 0 "[ ]" 1
106 1 19 VAL MG2 1 79 THR HA 4.230 . 4.230 2.882 2.882 2.882 . 0 0 "[ ]" 1
107 1 20 THR HB 1 21 TYR H 3.880 . 3.880 3.942 3.942 3.942 0.062 1 0 "[ ]" 1
108 1 20 THR MG 1 69 VAL H 5.500 . 5.500 4.173 4.173 4.173 . 0 0 "[ ]" 1
109 1 20 THR MG 1 45 TRP HE1 4.230 . 4.230 3.398 3.398 3.398 . 0 0 "[ ]" 1
110 1 20 THR MG 1 45 TRP HZ2 3.260 . 3.260 3.261 3.261 3.261 0.001 1 0 "[ ]" 1
111 1 21 TYR HA 1 22 SER H 2.500 . 2.500 2.210 2.210 2.210 . 0 0 "[ ]" 1
112 1 21 TYR HH 1 82 ALA H 5.040 . 5.040 4.694 4.694 4.694 . 0 0 "[ ]" 1
113 1 21 TYR HB3 1 22 SER H 3.880 . 3.880 3.421 3.421 3.421 . 0 0 "[ ]" 1
114 1 21 TYR QE 1 82 ALA H 3.880 . 3.880 3.464 3.464 3.464 . 0 0 "[ ]" 1
115 1 21 TYR QE 1 80 PRO HD2 4.620 . 4.620 3.379 3.379 3.379 . 0 0 "[ ]" 1
116 1 21 TYR QE 1 69 VAL H 5.500 . 5.500 5.508 5.508 5.508 0.008 1 0 "[ ]" 1
117 1 21 TYR HH 1 82 ALA MB 3.260 . 3.260 3.309 3.309 3.309 0.049 1 0 "[ ]" 1
118 1 21 TYR HH 1 33 LEU QD 3.260 . 3.260 2.929 2.929 2.929 . 0 0 "[ ]" 1
119 1 21 TYR HH 1 35 LEU QD 5.500 . 5.500 4.643 4.643 4.643 . 0 0 "[ ]" 1
120 1 21 TYR HH 1 80 PRO HA 4.620 . 4.620 4.129 4.129 4.129 . 0 0 "[ ]" 1
121 1 21 TYR HH 1 80 PRO HD2 2.730 . 2.730 2.754 2.754 2.754 0.024 1 0 "[ ]" 1
122 1 21 TYR HH 1 80 PRO QG 4.230 . 4.230 1.860 1.860 1.860 0.040 1 0 "[ ]" 1
123 1 21 TYR HH 1 79 THR HA 5.500 . 5.500 4.953 4.953 4.953 . 0 0 "[ ]" 1
124 1 21 TYR HH 1 79 THR MG 2.500 . 2.500 2.574 2.574 2.574 0.074 1 0 "[ ]" 1
125 1 22 SER HA 1 66 THR HA 2.730 . 2.730 2.160 2.160 2.160 . 0 0 "[ ]" 1
126 1 22 SER H 1 22 SER QB 2.730 . 2.730 2.406 2.406 2.406 . 0 0 "[ ]" 1
127 1 22 SER H 1 23 VAL MG2 5.500 . 5.500 4.774 4.774 4.774 . 0 0 "[ ]" 1
128 1 22 SER QB 1 66 THR HA 5.500 . 5.500 4.329 4.329 4.329 . 0 0 "[ ]" 1
129 1 22 SER QB 1 23 VAL H 4.620 . 4.620 3.842 3.842 3.842 . 0 0 "[ ]" 1
130 1 22 SER HA 1 23 VAL H 2.500 . 2.500 2.185 2.185 2.185 . 0 0 "[ ]" 1
131 1 23 VAL HA 1 23 VAL MG1 2.730 . 2.730 2.442 2.442 2.442 . 0 0 "[ ]" 1
132 1 23 VAL HA 1 23 VAL MG2 2.730 . 2.730 2.239 2.239 2.239 . 0 0 "[ ]" 1
133 1 23 VAL HA 1 31 VAL QG 5.500 . 5.500 3.927 3.927 3.927 . 0 0 "[ ]" 1
134 1 23 VAL HB 1 29 TRP HE1 4.230 . 4.230 3.486 3.486 3.486 . 0 0 "[ ]" 1
135 1 23 VAL H 1 23 VAL MG2 2.730 . 2.730 2.507 2.507 2.507 . 0 0 "[ ]" 1
136 1 23 VAL MG2 1 67 PHE QD 3.880 . 3.880 3.309 3.309 3.309 . 0 0 "[ ]" 1
137 1 23 VAL MG2 1 67 PHE QE 3.880 . 3.880 3.876 3.876 3.876 . 0 0 "[ ]" 1
138 1 23 VAL MG2 1 65 ASN HA 5.500 . 5.500 3.650 3.650 3.650 . 0 0 "[ ]" 1
139 1 23 VAL MG2 1 29 TRP HB2 5.500 . 5.500 3.971 3.971 3.971 . 0 0 "[ ]" 1
140 1 23 VAL MG1 1 29 TRP HD1 2.730 . 2.730 2.726 2.726 2.726 . 0 0 "[ ]" 1
141 1 23 VAL MG2 1 29 TRP HD1 4.620 . 4.620 4.625 4.625 4.625 0.005 1 0 "[ ]" 1
142 1 23 VAL MG1 1 29 TRP HE1 4.230 . 4.230 2.601 2.601 2.601 . 0 0 "[ ]" 1
143 1 23 VAL MG2 1 29 TRP HE1 5.040 . 5.040 3.859 3.859 3.859 . 0 0 "[ ]" 1
144 1 23 VAL MG2 1 29 TRP HE3 4.230 . 4.230 2.944 2.944 2.944 . 0 0 "[ ]" 1
145 1 23 VAL MG2 1 29 TRP HH2 4.230 . 4.230 2.800 2.800 2.800 . 0 0 "[ ]" 1
146 1 23 VAL MG1 1 29 TRP HZ2 5.500 . 5.500 3.753 3.753 3.753 . 0 0 "[ ]" 1
147 1 23 VAL MG2 1 29 TRP HZ2 4.230 . 4.230 2.985 2.985 2.985 . 0 0 "[ ]" 1
148 1 23 VAL MG1 1 84 CYS HB3 5.040 . 5.040 5.046 5.046 5.046 0.006 1 0 "[ ]" 1
149 1 23 VAL MG1 1 84 CYS HB2 5.040 . 5.040 4.753 4.753 4.753 . 0 0 "[ ]" 1
150 1 23 VAL MG1 1 65 ASN QD 4.620 . 4.620 3.273 3.273 3.273 . 0 0 "[ ]" 1
151 1 23 VAL MG1 1 26 SER H 3.880 . 3.880 3.289 3.289 3.289 . 0 0 "[ ]" 1
152 1 25 GLY H 1 26 SER H 3.550 . 3.550 2.572 2.572 2.572 . 0 0 "[ ]" 1
153 1 26 SER HA 1 28 ALA H 5.040 . 5.040 4.557 4.557 4.557 . 0 0 "[ ]" 1
154 1 26 SER QB 1 28 ALA H 4.620 . 4.620 3.356 3.356 3.356 . 0 0 "[ ]" 1
155 1 27 SER HA 1 28 ALA H 3.880 . 3.880 3.564 3.564 3.564 . 0 0 "[ ]" 1
156 1 27 SER H 1 28 ALA H 3.000 . 3.000 2.243 2.243 2.243 . 0 0 "[ ]" 1
157 1 28 ALA MB 1 87 SER H 4.620 . 4.620 4.343 4.343 4.343 . 0 0 "[ ]" 1
158 1 29 TRP HA 1 86 GLY QA 5.500 . 5.500 3.970 3.970 3.970 . 0 0 "[ ]" 1
159 1 29 TRP HA 1 87 SER H 4.620 . 4.620 4.115 4.115 4.115 . 0 0 "[ ]" 1
160 1 29 TRP HA 1 30 THR H 2.500 . 2.500 2.497 2.497 2.497 . 0 0 "[ ]" 1
161 1 29 TRP HA 1 29 TRP HB2 2.730 . 2.730 2.543 2.543 2.543 . 0 0 "[ ]" 1
162 1 29 TRP HB2 1 30 THR H 3.000 . 3.000 2.366 2.366 2.366 . 0 0 "[ ]" 1
163 1 29 TRP HB2 1 31 VAL QG 3.880 . 3.880 3.631 3.631 3.631 . 0 0 "[ ]" 1
164 1 29 TRP HE1 1 65 ASN HA 2.730 . 2.730 2.466 2.466 2.466 . 0 0 "[ ]" 1
165 1 29 TRP HE1 1 65 ASN HB3 4.620 . 4.620 3.713 3.713 3.713 . 0 0 "[ ]" 1
166 1 29 TRP HE1 1 65 ASN QD 4.230 . 4.230 3.484 3.484 3.484 . 0 0 "[ ]" 1
167 1 29 TRP HE1 1 60 PRO HB3 4.620 . 4.620 2.624 2.624 2.624 . 0 0 "[ ]" 1
168 1 29 TRP HE1 1 60 PRO HG3 5.040 . 5.040 3.552 3.552 3.552 . 0 0 "[ ]" 1
169 1 29 TRP HE3 1 30 THR H 3.880 . 3.880 2.995 2.995 2.995 . 0 0 "[ ]" 1
170 1 29 TRP HE3 1 31 VAL HB 3.550 . 3.550 3.566 3.566 3.566 0.016 1 0 "[ ]" 1
171 1 29 TRP HE3 1 31 VAL H 3.260 . 3.260 2.591 2.591 2.591 . 0 0 "[ ]" 1
172 1 29 TRP HE3 1 58 VAL HB 5.040 . 5.040 4.826 4.826 4.826 . 0 0 "[ ]" 1
173 1 29 TRP HE3 1 58 VAL MG1 4.230 . 4.230 4.238 4.238 4.238 0.008 1 0 "[ ]" 1
174 1 29 TRP HB2 1 29 TRP HE3 3.260 . 3.260 2.697 2.697 2.697 . 0 0 "[ ]" 1
175 1 29 TRP HH2 1 47 ALA MB 2.730 . 2.730 2.748 2.748 2.748 0.018 1 0 "[ ]" 1
176 1 29 TRP HH2 1 67 PHE HB3 4.620 . 4.620 3.060 3.060 3.060 . 0 0 "[ ]" 1
177 1 29 TRP HH2 1 65 ASN HA 5.040 . 5.040 4.237 4.237 4.237 . 0 0 "[ ]" 1
178 1 29 TRP HH2 1 60 PRO HA 3.880 . 3.880 3.828 3.828 3.828 . 0 0 "[ ]" 1
179 1 29 TRP HH2 1 58 VAL HB 5.500 . 5.500 4.750 4.750 4.750 . 0 0 "[ ]" 1
180 1 29 TRP HH2 1 58 VAL MG1 2.730 . 2.730 2.588 2.588 2.588 . 0 0 "[ ]" 1
181 1 29 TRP HH2 1 58 VAL MG2 5.500 . 5.500 4.968 4.968 4.968 . 0 0 "[ ]" 1
182 1 29 TRP HZ2 1 47 ALA MB 4.230 . 4.230 3.734 3.734 3.734 . 0 0 "[ ]" 1
183 1 29 TRP HZ2 1 66 THR HA 5.500 . 5.500 4.720 4.720 4.720 . 0 0 "[ ]" 1
184 1 29 TRP HZ2 1 58 VAL MG1 5.500 . 5.500 4.571 4.571 4.571 . 0 0 "[ ]" 1
185 1 29 TRP HZ3 1 47 ALA MB 4.230 . 4.230 4.188 4.188 4.188 . 0 0 "[ ]" 1
186 1 30 THR HA 1 31 VAL H 2.500 . 2.500 2.184 2.184 2.184 . 0 0 "[ ]" 1
187 1 30 THR HA 1 31 VAL QG 4.620 . 4.620 3.886 3.886 3.886 . 0 0 "[ ]" 1
188 1 30 THR HB 1 31 VAL H 5.500 . 5.500 4.316 4.316 4.316 . 0 0 "[ ]" 1
189 1 30 THR H 1 84 CYS HB3 5.500 . 5.500 4.815 4.815 4.815 . 0 0 "[ ]" 1
190 1 30 THR H 1 31 VAL H 5.500 . 5.500 4.113 4.113 4.113 . 0 0 "[ ]" 1
191 1 31 VAL HA 1 32 ASN H 2.500 . 2.500 2.249 2.249 2.249 . 0 0 "[ ]" 1
192 1 31 VAL HA 1 32 ASN QB 5.500 . 5.500 4.208 4.208 4.208 . 0 0 "[ ]" 1
193 1 31 VAL HB 1 32 ASN H 5.040 . 5.040 4.527 4.527 4.527 . 0 0 "[ ]" 1
194 1 31 VAL HB 1 58 VAL H 4.620 . 4.620 4.441 4.441 4.441 . 0 0 "[ ]" 1
195 1 31 VAL HB 1 58 VAL MG1 3.550 . 3.550 2.721 2.721 2.721 . 0 0 "[ ]" 1
196 1 31 VAL HB 1 58 VAL MG2 3.880 . 3.880 3.347 3.347 3.347 . 0 0 "[ ]" 1
197 1 31 VAL H 1 32 ASN H 5.500 . 5.500 4.153 4.153 4.153 . 0 0 "[ ]" 1
198 1 31 VAL H 1 59 THR HA 5.500 . 5.500 3.971 3.971 3.971 . 0 0 "[ ]" 1
199 1 31 VAL H 1 31 VAL HB 2.730 . 2.730 2.395 2.395 2.395 . 0 0 "[ ]" 1
200 1 31 VAL H 1 31 VAL QG 3.260 . 3.260 2.703 2.703 2.703 . 0 0 "[ ]" 1
201 1 31 VAL H 1 58 VAL HB 3.550 . 3.550 2.599 2.599 2.599 . 0 0 "[ ]" 1
202 1 31 VAL H 1 58 VAL MG1 5.500 . 5.500 3.164 3.164 3.164 . 0 0 "[ ]" 1
203 1 31 VAL H 1 58 VAL MG2 5.040 . 5.040 4.219 4.219 4.219 . 0 0 "[ ]" 1
204 1 31 VAL QG 1 84 CYS HB2 3.260 . 3.260 2.427 2.427 2.427 . 0 0 "[ ]" 1
205 1 31 VAL QG 1 58 VAL HB 3.880 . 3.880 3.010 3.010 3.010 . 0 0 "[ ]" 1
206 1 31 VAL QG 1 58 VAL H 4.620 . 4.620 4.272 4.272 4.272 . 0 0 "[ ]" 1
207 1 32 ASN HA 1 32 ASN QB 2.500 . 2.500 2.468 2.468 2.468 . 0 0 "[ ]" 1
208 1 32 ASN HA 1 57 THR HA 3.260 . 3.260 2.515 2.515 2.515 . 0 0 "[ ]" 1
209 1 32 ASN HA 1 83 THR H 5.040 . 5.040 4.732 4.732 4.732 . 0 0 "[ ]" 1
210 1 32 ASN HA 1 58 VAL H 4.230 . 4.230 2.764 2.764 2.764 . 0 0 "[ ]" 1
211 1 32 ASN HA 1 58 VAL MG2 5.040 . 5.040 3.695 3.695 3.695 . 0 0 "[ ]" 1
212 1 32 ASN H 1 32 ASN QB 2.500 . 2.500 2.234 2.234 2.234 . 0 0 "[ ]" 1
213 1 32 ASN H 1 83 THR H 3.550 . 3.550 3.036 3.036 3.036 . 0 0 "[ ]" 1
214 1 32 ASN QB 1 33 LEU H 4.620 . 4.620 3.912 3.912 3.912 . 0 0 "[ ]" 1
215 1 32 ASN QB 1 83 THR H 3.880 . 3.880 3.129 3.129 3.129 . 0 0 "[ ]" 1
216 1 32 ASN HA 1 32 ASN QD 4.230 . 4.230 3.822 3.822 3.822 . 0 0 "[ ]" 1
217 1 32 ASN QB 1 32 ASN QD 3.260 . 3.260 2.183 2.183 2.183 . 0 0 "[ ]" 1
218 1 33 LEU HA 1 34 ALA H 2.500 . 2.500 2.266 2.266 2.266 . 0 0 "[ ]" 1
219 1 33 LEU HA 1 81 ALA MB 5.040 . 5.040 4.989 4.989 4.989 . 0 0 "[ ]" 1
220 1 33 LEU HB3 1 33 LEU QD 2.730 . 2.730 2.059 2.059 2.059 . 0 0 "[ ]" 1
221 1 33 LEU QD 1 34 ALA H 4.230 . 4.230 2.554 2.554 2.554 . 0 0 "[ ]" 1
222 1 33 LEU QD 1 82 ALA MB 2.730 . 2.730 2.039 2.039 2.039 . 0 0 "[ ]" 1
223 1 33 LEU QD 1 80 PRO QB 4.230 . 4.230 2.910 2.910 2.910 . 0 0 "[ ]" 1
224 1 33 LEU QD 1 82 ALA HA 5.500 . 5.500 3.014 3.014 3.014 . 0 0 "[ ]" 1
225 1 34 ALA HA 1 35 LEU QD 4.620 . 4.620 3.318 3.318 3.318 . 0 0 "[ ]" 1
226 1 34 ALA HA 1 55 THR HA 3.260 . 3.260 2.378 2.378 2.378 . 0 0 "[ ]" 1
227 1 34 ALA H 1 34 ALA MB 2.500 . 2.500 2.508 2.508 2.508 0.008 1 0 "[ ]" 1
228 1 34 ALA H 1 81 ALA H 4.230 . 4.230 3.144 3.144 3.144 . 0 0 "[ ]" 1
229 1 34 ALA H 1 81 ALA MB 4.230 . 4.230 3.778 3.778 3.778 . 0 0 "[ ]" 1
230 1 34 ALA H 1 82 ALA HA 4.230 . 4.230 3.726 3.726 3.726 . 0 0 "[ ]" 1
231 1 34 ALA H 1 82 ALA MB 4.620 . 4.620 4.188 4.188 4.188 . 0 0 "[ ]" 1
232 1 34 ALA H 1 35 LEU MD1 4.620 . 4.620 4.629 4.629 4.629 0.009 1 0 "[ ]" 1
233 1 34 ALA MB 1 81 ALA H 3.000 . 3.000 2.980 2.980 2.980 . 0 0 "[ ]" 1
234 1 35 LEU H 1 55 THR HA 3.260 . 3.260 3.262 3.262 3.262 0.002 1 0 "[ ]" 1
235 1 35 LEU QD 1 36 ASN H 3.880 . 3.880 2.703 2.703 2.703 . 0 0 "[ ]" 1
236 1 35 LEU QD 1 80 PRO QB 2.730 . 2.730 1.897 1.897 1.897 0.003 1 0 "[ ]" 1
237 1 35 LEU QD 1 39 GLN H 5.500 . 5.500 4.830 4.830 4.830 . 0 0 "[ ]" 1
238 1 35 LEU QD 1 55 THR HA 4.620 . 4.620 3.592 3.592 3.592 . 0 0 "[ ]" 1
239 1 35 LEU QD 1 41 ILE H 4.230 . 4.230 3.926 3.926 3.926 . 0 0 "[ ]" 1
240 1 36 ASN H 1 36 ASN QD 3.000 . 3.000 2.875 2.875 2.875 . 0 0 "[ ]" 1
241 1 36 ASN H 1 80 PRO QB 5.040 . 5.040 3.584 3.584 3.584 . 0 0 "[ ]" 1
242 1 36 ASN HB3 1 37 GLY H 3.550 . 3.550 3.076 3.076 3.076 . 0 0 "[ ]" 1
243 1 36 ASN HB2 1 39 GLN QE 4.230 . 4.230 3.296 3.296 3.296 . 0 0 "[ ]" 1
244 1 36 ASN QD 1 81 ALA H 4.230 . 4.230 4.232 4.232 4.232 0.002 1 0 "[ ]" 1
245 1 36 ASN HA 1 36 ASN QD 5.500 . 5.500 4.122 4.122 4.122 . 0 0 "[ ]" 1
246 1 36 ASN HB2 1 36 ASN QD 2.500 . 2.500 2.231 2.231 2.231 . 0 0 "[ ]" 1
247 1 36 ASN QD 1 80 PRO QG 4.620 . 4.620 4.051 4.051 4.051 . 0 0 "[ ]" 1
248 1 36 ASN QD 1 39 GLN QE 3.880 . 3.880 2.030 2.030 2.030 . 0 0 "[ ]" 1
249 1 37 GLY H 1 38 SER H 5.040 . 5.040 4.653 4.653 4.653 . 0 0 "[ ]" 1
250 1 38 SER HA 1 39 GLN H 4.230 . 4.230 3.146 3.146 3.146 . 0 0 "[ ]" 1
251 1 38 SER H 1 39 GLN H 2.730 . 2.730 2.622 2.622 2.622 . 0 0 "[ ]" 1
252 1 38 SER H 1 39 GLN QG 5.500 . 5.500 3.997 3.997 3.997 . 0 0 "[ ]" 1
253 1 38 SER H 1 38 SER QB 2.730 . 2.730 2.602 2.602 2.602 . 0 0 "[ ]" 1
254 1 39 GLN HA 1 39 GLN QG 2.730 . 2.730 2.229 2.229 2.229 . 0 0 "[ ]" 1
255 1 39 GLN H 1 39 GLN HB2 2.500 . 2.500 2.344 2.344 2.344 . 0 0 "[ ]" 1
256 1 39 GLN H 1 39 GLN QG 2.500 . 2.500 2.453 2.453 2.453 . 0 0 "[ ]" 1
257 1 39 GLN H 1 71 VAL MG1 5.500 . 5.500 5.183 5.183 5.183 . 0 0 "[ ]" 1
258 1 39 GLN QE 1 39 GLN QG 3.260 . 3.260 2.316 2.316 2.316 . 0 0 "[ ]" 1
259 1 39 GLN QE 1 80 PRO QG 5.500 . 5.500 5.230 5.230 5.230 . 0 0 "[ ]" 1
260 1 39 GLN QE 1 76 SER H 5.040 . 5.040 3.933 3.933 3.933 . 0 0 "[ ]" 1
261 1 40 THR H 1 74 ASN QD 3.880 . 3.880 3.862 3.862 3.862 . 0 0 "[ ]" 1
262 1 40 THR H 1 71 VAL MG2 5.500 . 5.500 5.125 5.125 5.125 . 0 0 "[ ]" 1
263 1 40 THR MG 1 74 ASN H 5.500 . 5.500 5.509 5.509 5.509 0.009 1 0 "[ ]" 1
264 1 40 THR MG 1 74 ASN QD 2.500 . 2.500 1.989 1.989 1.989 . 0 0 "[ ]" 1
265 1 41 ILE HA 1 41 ILE MD 3.000 . 3.000 1.991 1.991 1.991 . 0 0 "[ ]" 1
266 1 41 ILE HA 1 41 ILE MG 2.730 . 2.730 2.450 2.450 2.450 . 0 0 "[ ]" 1
267 1 41 ILE HA 1 71 VAL HA 5.040 . 5.040 3.631 3.631 3.631 . 0 0 "[ ]" 1
268 1 41 ILE HB 1 43 ALA H 5.500 . 5.500 5.169 5.169 5.169 . 0 0 "[ ]" 1
269 1 41 ILE HB 1 41 ILE MD 3.550 . 3.550 3.184 3.184 3.184 . 0 0 "[ ]" 1
270 1 41 ILE HB 1 56 ARG HE 4.230 . 4.230 2.267 2.267 2.267 . 0 0 "[ ]" 1
271 1 41 ILE H 1 41 ILE HB 2.730 . 2.730 2.381 2.381 2.381 . 0 0 "[ ]" 1
272 1 41 ILE H 1 41 ILE QG 4.230 . 4.230 2.721 2.721 2.721 . 0 0 "[ ]" 1
273 1 41 ILE H 1 41 ILE MG 4.230 . 4.230 3.744 3.744 3.744 . 0 0 "[ ]" 1
274 1 41 ILE MD 1 43 ALA H 5.500 . 5.500 3.856 3.856 3.856 . 0 0 "[ ]" 1
275 1 41 ILE MD 1 56 ARG HE 4.620 . 4.620 3.614 3.614 3.614 . 0 0 "[ ]" 1
276 1 41 ILE MD 1 69 VAL QG 3.550 . 3.550 2.087 2.087 2.087 . 0 0 "[ ]" 1
277 1 41 ILE MD 1 71 VAL HA 3.880 . 3.880 3.531 3.531 3.531 . 0 0 "[ ]" 1
278 1 41 ILE MG 1 43 ALA H 2.500 . 2.500 2.504 2.504 2.504 0.004 1 0 "[ ]" 1
279 1 41 ILE MG 1 51 GLY H 5.500 . 5.500 5.503 5.503 5.503 0.003 1 0 "[ ]" 1
280 1 41 ILE MD 1 41 ILE MG 2.500 . 2.500 1.900 1.900 1.900 0.000 1 0 "[ ]" 1
281 1 41 ILE QG 1 41 ILE MG 3.550 . 3.550 2.262 2.262 2.262 . 0 0 "[ ]" 1
282 1 41 ILE MG 1 42 GLN H 3.000 . 3.000 2.957 2.957 2.957 . 0 0 "[ ]" 1
283 1 41 ILE MG 1 56 ARG HE 5.040 . 5.040 3.687 3.687 3.687 . 0 0 "[ ]" 1
284 1 42 GLN H 1 43 ALA H . . 2.500 2.405 2.405 2.405 . 0 0 "[ ]" 1
285 1 42 GLN H 1 42 GLN QG 5.500 . 5.500 3.981 3.981 3.981 . 0 0 "[ ]" 1
286 1 42 GLN H 1 71 VAL HA 3.880 . 3.880 3.848 3.848 3.848 . 0 0 "[ ]" 1
287 1 42 GLN QG 1 43 ALA H 5.500 . 5.500 3.682 3.682 3.682 . 0 0 "[ ]" 1
288 1 42 GLN QE 1 72 MET ME 4.230 . 4.230 2.534 2.534 2.534 . 0 0 "[ ]" 1
289 1 42 GLN QE 1 42 GLN QG 3.880 . 3.880 2.194 2.194 2.194 . 0 0 "[ ]" 1
290 1 43 ALA H 1 43 ALA MB 2.730 . 2.730 2.741 2.741 2.741 0.011 1 0 "[ ]" 1
291 1 43 ALA H 1 44 SER H 5.040 . 5.040 4.400 4.400 4.400 . 0 0 "[ ]" 1
292 1 43 ALA H 1 44 SER QB 5.500 . 5.500 4.444 4.444 4.444 . 0 0 "[ ]" 1
293 1 43 ALA H 1 70 THR HB 2.730 . 2.730 2.412 2.412 2.412 . 0 0 "[ ]" 1
294 1 43 ALA H 1 70 THR H 3.260 . 3.260 2.518 2.518 2.518 . 0 0 "[ ]" 1
295 1 43 ALA H 1 70 THR MG 4.230 . 4.230 3.794 3.794 3.794 . 0 0 "[ ]" 1
296 1 43 ALA H 1 69 VAL QG 5.500 . 5.500 4.214 4.214 4.214 . 0 0 "[ ]" 1
297 1 43 ALA H 1 71 VAL HA 5.500 . 5.500 5.503 5.503 5.503 0.003 1 0 "[ ]" 1
298 1 43 ALA MB 1 70 THR HB 2.730 . 2.730 2.731 2.731 2.731 0.001 1 0 "[ ]" 1
299 1 43 ALA MB 1 70 THR HG1 5.500 . 5.500 2.355 2.355 2.355 . 0 0 "[ ]" 1
300 1 43 ALA MB 1 45 TRP HH2 5.500 . 5.500 4.255 4.255 4.255 . 0 0 "[ ]" 1
301 1 44 SER HA 1 44 SER QB 2.730 . 2.730 2.201 2.201 2.201 . 0 0 "[ ]" 1
302 1 44 SER HA 1 69 VAL HA 3.880 . 3.880 1.908 1.908 1.908 . 0 0 "[ ]" 1
303 1 44 SER HA 1 69 VAL QG 3.550 . 3.550 1.970 1.970 1.970 . 0 0 "[ ]" 1
304 1 44 SER QB 1 49 VAL QG 2.500 . 2.500 2.285 2.285 2.285 . 0 0 "[ ]" 1
305 1 45 TRP HA 1 46 ASN H 2.500 . 2.500 2.478 2.478 2.478 . 0 0 "[ ]" 1
306 1 45 TRP HA 1 45 TRP HB2 2.730 . 2.730 2.536 2.536 2.536 . 0 0 "[ ]" 1
307 1 45 TRP H 1 47 ALA H 5.500 . 5.500 3.927 3.927 3.927 . 0 0 "[ ]" 1
308 1 45 TRP H 1 68 GLY H 3.260 . 3.260 2.722 2.722 2.722 . 0 0 "[ ]" 1
309 1 45 TRP HB2 1 46 ASN H 3.260 . 3.260 2.380 2.380 2.380 . 0 0 "[ ]" 1
310 1 45 TRP HE1 1 67 PHE HA 5.500 . 5.500 4.754 4.754 4.754 . 0 0 "[ ]" 1
311 1 45 TRP HE1 1 68 GLY H 5.040 . 5.040 3.664 3.664 3.664 . 0 0 "[ ]" 1
312 1 45 TRP HE1 1 68 GLY HA2 3.260 . 3.260 2.450 2.450 2.450 . 0 0 "[ ]" 1
313 1 45 TRP HH2 1 68 GLY HA2 5.500 . 5.500 4.438 4.438 4.438 . 0 0 "[ ]" 1
314 1 45 TRP HH2 1 70 THR HG1 4.620 . 4.620 3.475 3.475 3.475 . 0 0 "[ ]" 1
315 1 45 TRP HH2 1 69 VAL H 5.500 . 5.500 4.222 4.222 4.222 . 0 0 "[ ]" 1
316 1 45 TRP HZ2 1 68 GLY HA2 3.260 . 3.260 2.642 2.642 2.642 . 0 0 "[ ]" 1
317 1 45 TRP HZ2 1 69 VAL H 5.500 . 5.500 4.095 4.095 4.095 . 0 0 "[ ]" 1
318 1 46 ASN HA 1 61 ASN QD 3.550 . 3.550 2.748 2.748 2.748 . 0 0 "[ ]" 1
319 1 46 ASN H 1 61 ASN QD 4.620 . 4.620 4.333 4.333 4.333 . 0 0 "[ ]" 1
320 1 46 ASN QD 1 67 PHE HA 3.880 . 3.880 3.089 3.089 3.089 . 0 0 "[ ]" 1
321 1 47 ALA HA 1 61 ASN H 3.260 . 3.260 3.257 3.257 3.257 . 0 0 "[ ]" 1
322 1 47 ALA H 1 47 ALA MB 2.730 . 2.730 2.827 2.827 2.827 0.097 1 0 "[ ]" 1
323 1 47 ALA H 1 67 PHE HB2 5.500 . 5.500 3.843 3.843 3.843 . 0 0 "[ ]" 1
324 1 47 ALA H 1 49 VAL QG 5.500 . 5.500 4.377 4.377 4.377 . 0 0 "[ ]" 1
325 1 47 ALA MB 1 67 PHE HA 4.620 . 4.620 3.390 3.390 3.390 . 0 0 "[ ]" 1
326 1 47 ALA MB 1 67 PHE HB3 2.730 . 2.730 1.891 1.891 1.891 0.009 1 0 "[ ]" 1
327 1 47 ALA MB 1 67 PHE QD 3.260 . 3.260 3.128 3.128 3.128 . 0 0 "[ ]" 1
328 1 47 ALA MB 1 68 GLY H 5.040 . 5.040 4.134 4.134 4.134 . 0 0 "[ ]" 1
329 1 47 ALA MB 1 48 ASN HB2 5.500 . 5.500 4.588 4.588 4.588 . 0 0 "[ ]" 1
330 1 47 ALA MB 1 61 ASN H 5.500 . 5.500 3.899 3.899 3.899 . 0 0 "[ ]" 1
331 1 47 ALA MB 1 58 VAL MG1 2.500 . 2.500 1.892 1.892 1.892 0.008 1 0 "[ ]" 1
332 1 48 ASN HA 1 58 VAL MG1 5.500 . 5.500 5.154 5.154 5.154 . 0 0 "[ ]" 1
333 1 48 ASN H 1 48 ASN HB2 3.000 . 3.000 2.383 2.383 2.383 . 0 0 "[ ]" 1
334 1 48 ASN H 1 58 VAL MG1 4.230 . 4.230 3.958 3.958 3.958 . 0 0 "[ ]" 1
335 1 49 VAL HA 1 58 VAL HA 3.880 . 3.880 2.268 2.268 2.268 . 0 0 "[ ]" 1
336 1 49 VAL HA 1 58 VAL MG1 3.880 . 3.880 3.657 3.657 3.657 . 0 0 "[ ]" 1
337 1 49 VAL HA 1 58 VAL MG2 3.260 . 3.260 2.931 2.931 2.931 . 0 0 "[ ]" 1
338 1 49 VAL QG 1 56 ARG QD 3.550 . 3.550 2.568 2.568 2.568 . 0 0 "[ ]" 1
339 1 49 VAL QG 1 58 VAL MG1 4.620 . 4.620 2.092 2.092 2.092 . 0 0 "[ ]" 1
340 1 50 THR MG 1 51 GLY H 3.550 . 3.550 3.551 3.551 3.551 0.001 1 0 "[ ]" 1
341 1 51 GLY H 1 51 GLY QA 2.730 . 2.730 2.532 2.532 2.532 . 0 0 "[ ]" 1
342 1 52 SER H 1 53 GLY H 4.230 . 4.230 2.853 2.853 2.853 . 0 0 "[ ]" 1
343 1 52 SER H 1 56 ARG HA 5.500 . 5.500 4.146 4.146 4.146 . 0 0 "[ ]" 1
344 1 52 SER H 1 56 ARG QD 4.620 . 4.620 4.139 4.139 4.139 . 0 0 "[ ]" 1
345 1 52 SER H 1 52 SER HA 2.730 . 2.730 2.864 2.864 2.864 0.134 1 0 "[ ]" 1
346 1 53 GLY H 1 53 GLY QA 2.500 . 2.500 2.508 2.508 2.508 0.008 1 0 "[ ]" 1
347 1 55 THR HA 1 56 ARG H 2.500 . 2.500 2.275 2.275 2.275 . 0 0 "[ ]" 1
348 1 55 THR HB 1 56 ARG H 3.000 . 3.000 3.001 3.001 3.001 0.001 1 0 "[ ]" 1
349 1 55 THR H 1 55 THR HA 2.730 . 2.730 2.897 2.897 2.897 0.167 1 0 "[ ]" 1
350 1 56 ARG HA 1 57 THR H 2.500 . 2.500 2.232 2.232 2.232 . 0 0 "[ ]" 1
351 1 56 ARG H 1 56 ARG QD 5.500 . 5.500 4.645 4.645 4.645 . 0 0 "[ ]" 1
352 1 56 ARG HB3 1 58 VAL MG2 5.500 . 5.500 4.332 4.332 4.332 . 0 0 "[ ]" 1
353 1 56 ARG HB3 1 57 THR H 3.260 . 3.260 3.201 3.201 3.201 . 0 0 "[ ]" 1
354 1 56 ARG HB3 1 56 ARG QD 4.230 . 4.230 2.169 2.169 2.169 . 0 0 "[ ]" 1
355 1 56 ARG QD 1 57 THR H 5.040 . 5.040 4.663 4.663 4.663 . 0 0 "[ ]" 1
356 1 56 ARG QD 1 56 ARG HE 2.500 . 2.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
357 1 57 THR HA 1 58 VAL H 2.500 . 2.500 2.197 2.197 2.197 . 0 0 "[ ]" 1
358 1 57 THR HA 1 58 VAL MG2 3.880 . 3.880 3.881 3.881 3.881 0.001 1 0 "[ ]" 1
359 1 57 THR HB 1 58 VAL H 5.500 . 5.500 4.242 4.242 4.242 . 0 0 "[ ]" 1
360 1 57 THR H 1 57 THR HB 2.730 . 2.730 2.484 2.484 2.484 . 0 0 "[ ]" 1
361 1 57 THR H 1 57 THR MG 4.230 . 4.230 3.784 3.784 3.784 . 0 0 "[ ]" 1
362 1 57 THR H 1 58 VAL MG2 5.500 . 5.500 4.801 4.801 4.801 . 0 0 "[ ]" 1
363 1 57 THR MG 1 58 VAL HA 5.500 . 5.500 3.974 3.974 3.974 . 0 0 "[ ]" 1
364 1 57 THR MG 1 58 VAL H 2.730 . 2.730 2.678 2.678 2.678 . 0 0 "[ ]" 1
365 1 58 VAL HA 1 58 VAL MG1 2.730 . 2.730 2.319 2.319 2.319 . 0 0 "[ ]" 1
366 1 58 VAL HA 1 58 VAL MG2 2.730 . 2.730 2.218 2.218 2.218 . 0 0 "[ ]" 1
367 1 58 VAL H 1 58 VAL HB 3.000 . 3.000 2.461 2.461 2.461 . 0 0 "[ ]" 1
368 1 58 VAL H 1 58 VAL MG1 5.040 . 5.040 3.789 3.789 3.789 . 0 0 "[ ]" 1
369 1 58 VAL H 1 58 VAL MG2 2.730 . 2.730 2.714 2.714 2.714 . 0 0 "[ ]" 1
370 1 58 VAL MG1 1 67 PHE HB2 5.500 . 5.500 3.501 3.501 3.501 . 0 0 "[ ]" 1
371 1 58 VAL MG1 1 67 PHE QD 3.880 . 3.880 2.306 2.306 2.306 . 0 0 "[ ]" 1
372 1 58 VAL MG2 1 67 PHE QD 5.500 . 5.500 3.598 3.598 3.598 . 0 0 "[ ]" 1
373 1 58 VAL MG1 1 67 PHE QE 5.500 . 5.500 2.968 2.968 2.968 . 0 0 "[ ]" 1
374 1 58 VAL MG2 1 67 PHE QE 4.230 . 4.230 3.138 3.138 3.138 . 0 0 "[ ]" 1
375 1 58 VAL MG1 1 59 THR HA 4.230 . 4.230 3.464 3.464 3.464 . 0 0 "[ ]" 1
376 1 59 THR HB 1 60 PRO QD 2.500 . 2.500 2.408 2.408 2.408 . 0 0 "[ ]" 1
377 1 60 PRO HA 1 62 GLY H 5.500 . 5.500 3.910 3.910 3.910 . 0 0 "[ ]" 1
378 1 60 PRO HB2 1 61 ASN H 3.880 . 3.880 3.279 3.279 3.279 . 0 0 "[ ]" 1
379 1 61 ASN H 1 62 GLY H 2.730 . 2.730 2.269 2.269 2.269 . 0 0 "[ ]" 1
380 1 61 ASN H 1 63 SER H 4.230 . 4.230 3.475 3.475 3.475 . 0 0 "[ ]" 1
381 1 61 ASN QB 1 61 ASN QD 2.500 . 2.500 2.301 2.301 2.301 . 0 0 "[ ]" 1
382 1 62 GLY H 1 63 SER H 3.000 . 3.000 1.937 1.937 1.937 . 0 0 "[ ]" 1
383 1 65 ASN HA 1 65 ASN QD 5.500 . 5.500 3.822 3.822 3.822 . 0 0 "[ ]" 1
384 1 65 ASN HA 1 66 THR H 3.550 . 3.550 3.546 3.546 3.546 . 0 0 "[ ]" 1
385 1 65 ASN HB2 1 66 THR H 5.040 . 5.040 2.772 2.772 2.772 . 0 0 "[ ]" 1
386 1 65 ASN HB2 1 65 ASN QD 3.260 . 3.260 2.800 2.800 2.800 . 0 0 "[ ]" 1
387 1 66 THR HA 1 67 PHE H 2.500 . 2.500 2.201 2.201 2.201 . 0 0 "[ ]" 1
388 1 66 THR HA 1 67 PHE QD 4.620 . 4.620 4.316 4.316 4.316 . 0 0 "[ ]" 1
389 1 66 THR HA 1 66 THR MG 2.730 . 2.730 2.374 2.374 2.374 . 0 0 "[ ]" 1
390 1 66 THR H 1 67 PHE H 5.040 . 5.040 4.490 4.490 4.490 . 0 0 "[ ]" 1
391 1 66 THR H 1 66 THR MG 4.230 . 4.230 3.807 3.807 3.807 . 0 0 "[ ]" 1
392 1 67 PHE HA 1 67 PHE HB3 2.730 . 2.730 2.557 2.557 2.557 . 0 0 "[ ]" 1
393 1 67 PHE HA 1 68 GLY H 2.500 . 2.500 2.465 2.465 2.465 . 0 0 "[ ]" 1
394 1 67 PHE HB2 1 68 GLY H 2.730 . 2.730 2.508 2.508 2.508 . 0 0 "[ ]" 1
395 1 68 GLY H 1 69 VAL H 5.500 . 5.500 4.283 4.283 4.283 . 0 0 "[ ]" 1
396 1 68 GLY HA3 1 69 VAL H 2.730 . 2.730 2.227 2.227 2.227 . 0 0 "[ ]" 1
397 1 69 VAL QG 1 71 VAL H 5.040 . 5.040 4.358 4.358 4.358 . 0 0 "[ ]" 1
398 1 70 THR HA 1 71 VAL H 2.730 . 2.730 2.239 2.239 2.239 . 0 0 "[ ]" 1
399 1 70 THR HA 1 70 THR HG1 4.230 . 4.230 3.275 3.275 3.275 . 0 0 "[ ]" 1
400 1 70 THR HG1 1 70 THR MG 3.260 . 3.260 2.850 2.850 2.850 . 0 0 "[ ]" 1
401 1 71 VAL H 1 72 MET H 5.500 . 5.500 4.236 4.236 4.236 . 0 0 "[ ]" 1
402 1 71 VAL MG1 1 73 LYS H 5.040 . 5.040 3.571 3.571 3.571 . 0 0 "[ ]" 1
403 1 71 VAL MG1 1 72 MET HA 5.040 . 5.040 4.279 4.279 4.279 . 0 0 "[ ]" 1
404 1 71 VAL MG1 1 72 MET H 3.000 . 3.000 3.004 3.004 3.004 0.004 1 0 "[ ]" 1
405 1 72 MET HA 1 73 LYS H 2.500 . 2.500 2.309 2.309 2.309 . 0 0 "[ ]" 1
406 1 72 MET H 1 73 LYS H 5.500 . 5.500 4.138 4.138 4.138 . 0 0 "[ ]" 1
407 1 72 MET QB 1 73 LYS H 3.880 . 3.880 3.827 3.827 3.827 . 0 0 "[ ]" 1
408 1 72 MET QB 1 74 ASN QD 3.260 . 3.260 2.339 2.339 2.339 . 0 0 "[ ]" 1
409 1 72 MET ME 1 73 LYS H 5.500 . 5.500 3.821 3.821 3.821 . 0 0 "[ ]" 1
410 1 72 MET ME 1 74 ASN QD 5.500 . 5.500 4.652 4.652 4.652 . 0 0 "[ ]" 1
411 1 72 MET QG 1 73 LYS H 5.040 . 5.040 4.407 4.407 4.407 . 0 0 "[ ]" 1
412 1 72 MET QG 1 74 ASN H 5.040 . 5.040 5.050 5.050 5.050 0.010 1 0 "[ ]" 1
413 1 72 MET QG 1 74 ASN QD 5.500 . 5.500 3.541 3.541 3.541 . 0 0 "[ ]" 1
414 1 73 LYS H 1 74 ASN H 3.000 . 3.000 2.987 2.987 2.987 . 0 0 "[ ]" 1
415 1 74 ASN HA 1 75 GLY H 2.730 . 2.730 2.768 2.768 2.768 0.038 1 0 "[ ]" 1
416 1 74 ASN HA 1 76 SER H 5.500 . 5.500 4.518 4.518 4.518 . 0 0 "[ ]" 1
417 1 74 ASN H 1 75 GLY H 3.260 . 3.260 3.027 3.027 3.027 . 0 0 "[ ]" 1
418 1 74 ASN H 1 74 ASN HA 2.730 . 2.730 2.370 2.370 2.370 . 0 0 "[ ]" 1
419 1 74 ASN H 1 74 ASN QD 4.620 . 4.620 4.265 4.265 4.265 . 0 0 "[ ]" 1
420 1 74 ASN HB3 1 74 ASN QD 3.000 . 3.000 2.772 2.772 2.772 . 0 0 "[ ]" 1
421 1 75 GLY H 1 75 GLY QA 2.500 . 2.500 2.301 2.301 2.301 . 0 0 "[ ]" 1
422 1 78 THR H 1 79 THR H 5.040 . 5.040 4.613 4.613 4.613 . 0 0 "[ ]" 1
423 1 81 ALA MB 1 82 ALA HA 5.500 . 5.500 3.963 3.963 3.963 . 0 0 "[ ]" 1
424 1 82 ALA HA 1 83 THR H 2.500 . 2.500 2.193 2.193 2.193 . 0 0 "[ ]" 1
425 1 82 ALA HA 1 83 THR MG 5.040 . 5.040 4.239 4.239 4.239 . 0 0 "[ ]" 1
426 1 82 ALA MB 1 83 THR HA 4.230 . 4.230 4.068 4.068 4.068 . 0 0 "[ ]" 1
427 1 82 ALA MB 1 83 THR H 3.000 . 3.000 3.046 3.046 3.046 0.046 1 0 "[ ]" 1
428 1 83 THR HA 1 84 CYS H 2.500 . 2.500 2.376 2.376 2.376 . 0 0 "[ ]" 1
429 1 83 THR HB 1 84 CYS H 2.730 . 2.730 2.728 2.728 2.728 . 0 0 "[ ]" 1
430 1 83 THR H 1 84 CYS H 5.500 . 5.500 4.491 4.491 4.491 . 0 0 "[ ]" 1
431 1 83 THR H 1 83 THR HA 3.000 . 3.000 2.991 2.991 2.991 . 0 0 "[ ]" 1
432 1 83 THR H 1 83 THR HB 4.230 . 4.230 3.641 3.641 3.641 . 0 0 "[ ]" 1
433 1 83 THR H 1 83 THR MG 3.880 . 3.880 3.362 3.362 3.362 . 0 0 "[ ]" 1
434 1 84 CYS HA 1 85 ALA H 2.500 . 2.500 2.443 2.443 2.443 . 0 0 "[ ]" 1
435 1 84 CYS HA 1 85 ALA MB 4.230 . 4.230 3.847 3.847 3.847 . 0 0 "[ ]" 1
436 1 84 CYS H 1 84 CYS HB2 3.000 . 3.000 3.024 3.024 3.024 0.024 1 0 "[ ]" 1
437 1 84 CYS H 1 84 CYS HB3 3.000 . 3.000 2.991 2.991 2.991 . 0 0 "[ ]" 1
438 1 84 CYS HB2 1 85 ALA H 4.230 . 4.230 3.960 3.960 3.960 . 0 0 "[ ]" 1
439 1 85 ALA H 1 85 ALA MB 2.730 . 2.730 2.703 2.703 2.703 . 0 0 "[ ]" 1
440 1 86 GLY QA 1 87 SER H 2.730 . 2.730 2.163 2.163 2.163 . 0 0 "[ ]" 1
441 1 87 SER H 1 87 SER QB 4.230 . 4.230 2.594 2.594 2.594 . 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 328
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 0.993
_Distance_constraint_stats_list.Viol_max 0.179
_Distance_constraint_stats_list.Viol_rms 0.0157
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0221
_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 1 THR 0.007 0.005 1 0 "[ ]"
1 2 GLY 0.009 0.005 1 0 "[ ]"
1 3 CYS 0.003 0.003 1 0 "[ ]"
1 4 SER 0.009 0.009 1 0 "[ ]"
1 5 VAL 0.069 0.069 1 0 "[ ]"
1 6 THR 0.471 0.179 1 0 "[ ]"
1 7 ALA 0.179 0.179 1 0 "[ ]"
1 8 THR 0.005 0.005 1 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.027 0.019 1 0 "[ ]"
1 11 GLU 0.014 0.008 1 0 "[ ]"
1 12 GLU 0.006 0.006 1 0 "[ ]"
1 13 TRP 0.006 0.006 1 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 GLY 0.000 0.000 . 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 ASN 0.006 0.006 1 0 "[ ]"
1 19 VAL 0.019 0.019 1 0 "[ ]"
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 TYR 0.035 0.024 1 0 "[ ]"
1 22 SER 0.024 0.024 1 0 "[ ]"
1 23 VAL 0.000 0.000 1 0 "[ ]"
1 24 SER 0.009 0.009 1 0 "[ ]"
1 25 GLY 0.020 0.017 1 0 "[ ]"
1 26 SER 0.026 0.017 1 0 "[ ]"
1 27 SER 0.009 0.009 1 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 TRP 0.005 0.005 1 0 "[ ]"
1 30 THR 0.029 0.015 1 0 "[ ]"
1 32 ASN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.014 0.014 1 0 "[ ]"
1 34 ALA 0.029 0.015 1 0 "[ ]"
1 35 LEU 0.006 0.004 1 0 "[ ]"
1 36 ASN 0.004 0.004 1 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 SER 0.000 0.000 . 0 "[ ]"
1 39 GLN 0.058 0.049 1 0 "[ ]"
1 40 THR 0.053 0.049 1 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 GLN 0.006 0.006 1 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.000 0.000 . 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ALA 0.113 0.113 1 0 "[ ]"
1 48 ASN 0.005 0.005 1 0 "[ ]"
1 49 VAL 0.005 0.005 1 0 "[ ]"
1 50 THR 0.007 0.004 1 0 "[ ]"
1 51 GLY 0.004 0.004 1 0 "[ ]"
1 52 SER 0.000 0.000 . 0 "[ ]"
1 53 GLY 0.000 0.000 . 0 "[ ]"
1 54 SER 0.000 0.000 . 0 "[ ]"
1 55 THR 0.000 0.000 . 0 "[ ]"
1 56 ARG 0.002 0.002 1 0 "[ ]"
1 57 THR 0.000 0.000 . 0 "[ ]"
1 58 VAL 0.005 0.003 1 0 "[ ]"
1 59 THR 0.001 0.001 1 0 "[ ]"
1 60 PRO 0.005 0.005 1 0 "[ ]"
1 61 ASN 0.000 0.000 . 0 "[ ]"
1 62 GLY 0.005 0.005 1 0 "[ ]"
1 63 SER 0.000 0.000 . 0 "[ ]"
1 64 GLY 0.009 0.009 1 0 "[ ]"
1 65 ASN 0.014 0.009 1 0 "[ ]"
1 66 THR 0.002 0.002 1 0 "[ ]"
1 67 PHE 0.002 0.002 1 0 "[ ]"
1 68 GLY 0.011 0.011 1 0 "[ ]"
1 69 VAL 0.002 0.002 1 0 "[ ]"
1 70 THR 0.002 0.002 1 0 "[ ]"
1 71 VAL 0.006 0.006 1 0 "[ ]"
1 72 MET 0.000 0.000 . 0 "[ ]"
1 73 LYS 0.000 0.000 . 0 "[ ]"
1 74 ASN 0.000 0.000 . 0 "[ ]"
1 75 GLY 0.000 0.000 . 0 "[ ]"
1 76 SER 0.006 0.006 1 0 "[ ]"
1 77 SER 0.000 0.000 . 0 "[ ]"
1 78 THR 0.042 0.042 1 0 "[ ]"
1 80 PRO 0.030 0.030 1 0 "[ ]"
1 81 ALA 0.043 0.030 1 0 "[ ]"
1 82 ALA 0.013 0.013 1 0 "[ ]"
1 83 THR 0.040 0.025 1 0 "[ ]"
1 84 CYS 0.025 0.025 1 0 "[ ]"
1 85 ALA 0.018 0.014 1 0 "[ ]"
1 86 GLY 0.019 0.015 1 0 "[ ]"
1 87 SER 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 1 THR HA 1 2 GLY H 2.730 . 2.730 2.732 2.732 2.732 0.002 1 0 "[ ]" 2
2 1 1 THR MG 1 2 GLY H 4.230 . 4.230 4.235 4.235 4.235 0.005 1 0 "[ ]" 2
3 1 2 GLY H 1 2 GLY QA 2.500 . 2.500 2.502 2.502 2.502 0.002 1 0 "[ ]" 2
4 1 2 GLY H 1 3 CYS HA 5.040 . 5.040 4.994 4.994 4.994 . 0 0 "[ ]" 2
5 1 2 GLY QA 1 86 GLY H 4.230 . 4.230 2.515 2.515 2.515 . 0 0 "[ ]" 2
6 1 3 CYS HB2 1 24 SER H 5.500 . 5.500 4.317 4.317 4.317 . 0 0 "[ ]" 2
7 1 3 CYS HA 1 25 GLY H 5.500 . 5.500 5.503 5.503 5.503 0.003 1 0 "[ ]" 2
8 1 4 SER H 1 4 SER QB 3.000 . 3.000 2.362 2.362 2.362 . 0 0 "[ ]" 2
9 1 4 SER H 1 24 SER H 3.260 . 3.260 3.269 3.269 3.269 0.009 1 0 "[ ]" 2
10 1 4 SER H 1 25 GLY QA 5.500 . 5.500 3.087 3.087 3.087 . 0 0 "[ ]" 2
11 1 4 SER QB 1 5 VAL H 5.500 . 5.500 3.928 3.928 3.928 . 0 0 "[ ]" 2
12 1 5 VAL HB 1 6 THR H 3.880 . 3.880 3.949 3.949 3.949 0.069 1 0 "[ ]" 2
13 1 5 VAL QG 1 7 ALA H 4.620 . 4.620 4.410 4.410 4.410 . 0 0 "[ ]" 2
14 1 6 THR H 1 6 THR HB 3.260 . 3.260 3.375 3.375 3.375 0.115 1 0 "[ ]" 2
15 1 6 THR H 1 6 THR MG 3.550 . 3.550 3.659 3.659 3.659 0.109 1 0 "[ ]" 2
16 1 6 THR H 1 24 SER H 5.040 . 5.040 4.841 4.841 4.841 . 0 0 "[ ]" 2
17 1 6 THR H 1 7 ALA H 4.230 . 4.230 4.409 4.409 4.409 0.179 1 0 "[ ]" 2
18 1 6 THR H 1 21 TYR HA 4.230 . 4.230 4.215 4.215 4.215 . 0 0 "[ ]" 2
19 1 6 THR H 1 7 ALA HA 5.500 . 5.500 4.734 4.734 4.734 . 0 0 "[ ]" 2
20 1 6 THR H 1 23 VAL HA 4.230 . 4.230 3.264 3.264 3.264 . 0 0 "[ ]" 2
21 1 6 THR H 1 23 VAL MG2 5.040 . 5.040 3.790 3.790 3.790 . 0 0 "[ ]" 2
22 1 6 THR HA 1 7 ALA H 2.500 . 2.500 2.476 2.476 2.476 . 0 0 "[ ]" 2
23 1 6 THR HB 1 7 ALA H 3.260 . 3.260 2.605 2.605 2.605 . 0 0 "[ ]" 2
24 1 7 ALA H 1 21 TYR QD 5.500 . 5.500 3.800 3.800 3.800 . 0 0 "[ ]" 2
25 1 7 ALA H 1 21 TYR QE 5.500 . 5.500 4.247 4.247 4.247 . 0 0 "[ ]" 2
26 1 7 ALA HA 1 8 THR H 2.500 . 2.500 2.400 2.400 2.400 . 0 0 "[ ]" 2
27 1 8 THR H 1 8 THR HB 3.000 . 3.000 3.005 3.005 3.005 0.005 1 0 "[ ]" 2
28 1 8 THR H 1 20 THR H 3.550 . 3.550 2.840 2.840 2.840 . 0 0 "[ ]" 2
29 1 8 THR H 1 22 SER H 5.500 . 5.500 4.872 4.872 4.872 . 0 0 "[ ]" 2
30 1 8 THR H 1 21 TYR QD 5.500 . 5.500 4.448 4.448 4.448 . 0 0 "[ ]" 2
31 1 8 THR H 1 19 VAL HA 5.040 . 5.040 4.442 4.442 4.442 . 0 0 "[ ]" 2
32 1 8 THR H 1 19 VAL MG1 3.260 . 3.260 2.869 2.869 2.869 . 0 0 "[ ]" 2
33 1 8 THR H 1 19 VAL MG2 4.230 . 4.230 4.073 4.073 4.073 . 0 0 "[ ]" 2
34 1 8 THR HB 1 9 ARG H 4.620 . 4.620 4.492 4.492 4.492 . 0 0 "[ ]" 2
35 1 8 THR MG 1 10 ALA H 5.040 . 5.040 4.431 4.431 4.431 . 0 0 "[ ]" 2
36 1 9 ARG H 1 9 ARG QD 4.620 . 4.620 4.428 4.428 4.428 . 0 0 "[ ]" 2
37 1 9 ARG H 1 10 ALA H 5.040 . 5.040 4.560 4.560 4.560 . 0 0 "[ ]" 2
38 1 9 ARG HA 1 10 ALA H 2.500 . 2.500 2.193 2.193 2.193 . 0 0 "[ ]" 2
39 1 9 ARG HB3 1 10 ALA H 3.550 . 3.550 3.465 3.465 3.465 . 0 0 "[ ]" 2
40 1 9 ARG QG 1 10 ALA H 4.230 . 4.230 4.053 4.053 4.053 . 0 0 "[ ]" 2
41 1 9 ARG HA 1 20 THR H 3.880 . 3.880 3.301 3.301 3.301 . 0 0 "[ ]" 2
42 1 9 ARG HE 1 17 PHE QD 5.500 . 5.500 4.925 4.925 4.925 . 0 0 "[ ]" 2
43 1 10 ALA H 1 11 GLU H 3.880 . 3.880 3.000 3.000 3.000 . 0 0 "[ ]" 2
44 1 10 ALA H 1 19 VAL HA 3.260 . 3.260 2.585 2.585 2.585 . 0 0 "[ ]" 2
45 1 10 ALA H 1 18 ASN QB 5.500 . 5.500 3.977 3.977 3.977 . 0 0 "[ ]" 2
46 1 10 ALA H 1 19 VAL MG1 4.620 . 4.620 4.639 4.639 4.639 0.019 1 0 "[ ]" 2
47 1 10 ALA H 1 19 VAL MG2 4.230 . 4.230 3.848 3.848 3.848 . 0 0 "[ ]" 2
48 1 10 ALA MB 1 11 GLU H 2.500 . 2.500 1.892 1.892 1.892 0.008 1 0 "[ ]" 2
49 1 10 ALA MB 1 18 ASN H 4.620 . 4.620 4.296 4.296 4.296 . 0 0 "[ ]" 2
50 1 11 GLU H 1 11 GLU HA 3.000 . 3.000 2.955 2.955 2.955 . 0 0 "[ ]" 2
51 1 11 GLU H 1 11 GLU QG 3.880 . 3.880 2.120 2.120 2.120 . 0 0 "[ ]" 2
52 1 11 GLU H 1 18 ASN H 4.620 . 4.620 3.070 3.070 3.070 . 0 0 "[ ]" 2
53 1 11 GLU QG 1 12 GLU H 4.620 . 4.620 4.406 4.406 4.406 . 0 0 "[ ]" 2
54 1 11 GLU QG 1 18 ASN QD 5.500 . 5.500 1.894 1.894 1.894 0.006 1 0 "[ ]" 2
55 1 11 GLU HB3 1 18 ASN QD 4.230 . 4.230 2.804 2.804 2.804 . 0 0 "[ ]" 2
56 1 12 GLU HA 1 13 TRP H 2.730 . 2.730 2.272 2.272 2.272 . 0 0 "[ ]" 2
57 1 12 GLU QG 1 13 TRP H 3.000 . 3.000 2.100 2.100 2.100 . 0 0 "[ ]" 2
58 1 12 GLU QB 1 13 TRP H 3.550 . 3.550 3.556 3.556 3.556 0.006 1 0 "[ ]" 2
59 1 13 TRP H 1 13 TRP HD1 5.500 . 5.500 4.012 4.012 4.012 . 0 0 "[ ]" 2
60 1 13 TRP H 1 18 ASN H 5.500 . 5.500 5.392 5.392 5.392 . 0 0 "[ ]" 2
61 1 13 TRP H 1 17 PHE HA 3.880 . 3.880 3.413 3.413 3.413 . 0 0 "[ ]" 2
62 1 13 TRP HD1 1 15 ASP H 2.730 . 2.730 2.230 2.230 2.230 . 0 0 "[ ]" 2
63 1 13 TRP HE1 1 15 ASP HA 5.500 . 5.500 4.504 4.504 4.504 . 0 0 "[ ]" 2
64 1 13 TRP HE1 1 70 THR MG 4.620 . 4.620 3.522 3.522 3.522 . 0 0 "[ ]" 2
65 1 13 TRP HZ2 1 16 GLY H 5.500 . 5.500 4.421 4.421 4.421 . 0 0 "[ ]" 2
66 1 13 TRP HZ2 1 71 VAL H 5.500 . 5.500 4.653 4.653 4.653 . 0 0 "[ ]" 2
67 1 16 GLY H 1 73 LYS H 5.500 . 5.500 4.218 4.218 4.218 . 0 0 "[ ]" 2
68 1 17 PHE H 1 17 PHE QD 3.260 . 3.260 2.347 2.347 2.347 . 0 0 "[ ]" 2
69 1 17 PHE H 1 17 PHE QB 3.880 . 3.880 3.169 3.169 3.169 . 0 0 "[ ]" 2
70 1 17 PHE H 1 18 ASN H 5.040 . 5.040 4.399 4.399 4.399 . 0 0 "[ ]" 2
71 1 17 PHE H 1 19 VAL MG2 5.500 . 5.500 4.775 4.775 4.775 . 0 0 "[ ]" 2
72 1 17 PHE H 1 70 THR MG 3.550 . 3.550 3.043 3.043 3.043 . 0 0 "[ ]" 2
73 1 18 ASN H 1 18 ASN QD 5.500 . 5.500 3.366 3.366 3.366 . 0 0 "[ ]" 2
74 1 18 ASN H 1 19 VAL MG2 5.500 . 5.500 5.136 5.136 5.136 . 0 0 "[ ]" 2
75 1 19 VAL H 1 19 VAL HB 3.550 . 3.550 2.184 2.184 2.184 . 0 0 "[ ]" 2
76 1 19 VAL H 1 71 VAL H 5.500 . 5.500 3.839 3.839 3.839 . 0 0 "[ ]" 2
77 1 19 VAL H 1 45 TRP HH2 5.500 . 5.500 4.720 4.720 4.720 . 0 0 "[ ]" 2
78 1 19 VAL H 1 70 THR HA 3.880 . 3.880 3.336 3.336 3.336 . 0 0 "[ ]" 2
79 1 19 VAL HA 1 20 THR H 2.500 . 2.500 2.297 2.297 2.297 . 0 0 "[ ]" 2
80 1 19 VAL HB 1 20 THR H 4.620 . 4.620 4.185 4.185 4.185 . 0 0 "[ ]" 2
81 1 19 VAL MG1 1 20 THR H 2.730 . 2.730 1.997 1.997 1.997 . 0 0 "[ ]" 2
82 1 19 VAL MG2 1 20 THR H 3.550 . 3.550 3.394 3.394 3.394 . 0 0 "[ ]" 2
83 1 19 VAL MG1 1 21 TYR H 5.500 . 5.500 2.978 2.978 2.978 . 0 0 "[ ]" 2
84 1 19 VAL HB 1 69 VAL H 4.620 . 4.620 3.382 3.382 3.382 . 0 0 "[ ]" 2
85 1 20 THR H 1 21 TYR H 5.500 . 5.500 3.872 3.872 3.872 . 0 0 "[ ]" 2
86 1 20 THR HA 1 21 TYR H 2.500 . 2.500 2.253 2.253 2.253 . 0 0 "[ ]" 2
87 1 20 THR HA 1 67 PHE H 5.500 . 5.500 4.800 4.800 4.800 . 0 0 "[ ]" 2
88 1 21 TYR H 1 21 TYR QE 5.040 . 5.040 4.733 4.733 4.733 . 0 0 "[ ]" 2
89 1 21 TYR H 1 22 SER H 5.500 . 5.500 4.536 4.536 4.536 . 0 0 "[ ]" 2
90 1 21 TYR H 1 69 VAL H 5.500 . 5.500 4.692 4.692 4.692 . 0 0 "[ ]" 2
91 1 21 TYR H 1 66 THR HA 5.500 . 5.500 5.055 5.055 5.055 . 0 0 "[ ]" 2
92 1 21 TYR H 1 68 GLY HA2 4.620 . 4.620 4.631 4.631 4.631 0.011 1 0 "[ ]" 2
93 1 21 TYR QD 1 22 SER H 3.880 . 3.880 3.904 3.904 3.904 0.024 1 0 "[ ]" 2
94 1 21 TYR HB2 1 67 PHE H 4.620 . 4.620 3.367 3.367 3.367 . 0 0 "[ ]" 2
95 1 22 SER H 1 66 THR HA 5.500 . 5.500 4.593 4.593 4.593 . 0 0 "[ ]" 2
96 1 22 SER H 1 23 VAL H 5.500 . 5.500 4.392 4.392 4.392 . 0 0 "[ ]" 2
97 1 23 VAL H 1 23 VAL MG1 3.880 . 3.880 3.775 3.775 3.775 . 0 0 "[ ]" 2
98 1 23 VAL H 1 66 THR HA 3.550 . 3.550 2.234 2.234 2.234 . 0 0 "[ ]" 2
99 1 23 VAL H 1 65 ASN HA 5.040 . 5.040 4.408 4.408 4.408 . 0 0 "[ ]" 2
100 1 23 VAL H 1 65 ASN HB2 4.230 . 4.230 4.098 4.098 4.098 . 0 0 "[ ]" 2
101 1 23 VAL MG1 1 24 SER H 2.730 . 2.730 2.064 2.064 2.064 . 0 0 "[ ]" 2
102 1 23 VAL MG2 1 24 SER H 3.880 . 3.880 3.880 3.880 3.880 0.000 1 0 "[ ]" 2
103 1 23 VAL MG1 1 25 GLY H 5.500 . 5.500 4.125 4.125 4.125 . 0 0 "[ ]" 2
104 1 23 VAL MG1 1 29 TRP H 5.500 . 5.500 4.456 4.456 4.456 . 0 0 "[ ]" 2
105 1 23 VAL HB 1 65 ASN QD 4.620 . 4.620 3.747 3.747 3.747 . 0 0 "[ ]" 2
106 1 24 SER H 1 25 GLY H 5.500 . 5.500 4.199 4.199 4.199 . 0 0 "[ ]" 2
107 1 24 SER HA 1 25 GLY H 2.500 . 2.500 2.205 2.205 2.205 . 0 0 "[ ]" 2
108 1 24 SER HA 1 26 SER H 5.500 . 5.500 3.778 3.778 3.778 . 0 0 "[ ]" 2
109 1 25 GLY QA 1 26 SER H 2.730 . 2.730 2.747 2.747 2.747 0.017 1 0 "[ ]" 2
110 1 26 SER H 1 26 SER QB 3.000 . 3.000 2.837 2.837 2.837 . 0 0 "[ ]" 2
111 1 26 SER H 1 27 SER H 5.040 . 5.040 4.402 4.402 4.402 . 0 0 "[ ]" 2
112 1 26 SER HA 1 27 SER H 2.500 . 2.500 2.509 2.509 2.509 0.009 1 0 "[ ]" 2
113 1 26 SER QB 1 27 SER H 5.500 . 5.500 2.822 2.822 2.822 . 0 0 "[ ]" 2
114 1 27 SER H 1 28 ALA MB 4.620 . 4.620 4.015 4.015 4.015 . 0 0 "[ ]" 2
115 1 27 SER HA 1 29 TRP HE1 3.880 . 3.880 2.759 2.759 2.759 . 0 0 "[ ]" 2
116 1 27 SER HA 1 65 ASN QD 4.230 . 4.230 2.944 2.944 2.944 . 0 0 "[ ]" 2
117 1 28 ALA H 1 28 ALA MB 2.500 . 2.500 2.241 2.241 2.241 . 0 0 "[ ]" 2
118 1 28 ALA H 1 29 TRP HD1 4.620 . 4.620 3.830 3.830 3.830 . 0 0 "[ ]" 2
119 1 28 ALA H 1 29 TRP H 4.230 . 4.230 3.888 3.888 3.888 . 0 0 "[ ]" 2
120 1 28 ALA HA 1 29 TRP H 2.500 . 2.500 2.415 2.415 2.415 . 0 0 "[ ]" 2
121 1 28 ALA MB 1 29 TRP H 3.880 . 3.880 3.689 3.689 3.689 . 0 0 "[ ]" 2
122 1 28 ALA HA 1 29 TRP HE1 5.500 . 5.500 5.451 5.451 5.451 . 0 0 "[ ]" 2
123 1 29 TRP H 1 29 TRP HE1 5.500 . 5.500 3.978 3.978 3.978 . 0 0 "[ ]" 2
124 1 29 TRP H 1 29 TRP HD1 3.260 . 3.260 2.783 2.783 2.783 . 0 0 "[ ]" 2
125 1 29 TRP H 1 30 THR H 5.040 . 5.040 4.498 4.498 4.498 . 0 0 "[ ]" 2
126 1 29 TRP H 1 29 TRP HB2 3.880 . 3.880 3.735 3.735 3.735 . 0 0 "[ ]" 2
127 1 29 TRP HB3 1 29 TRP HE1 5.500 . 5.500 4.746 4.746 4.746 . 0 0 "[ ]" 2
128 1 29 TRP H 1 60 PRO QD 4.230 . 4.230 3.343 3.343 3.343 . 0 0 "[ ]" 2
129 1 29 TRP H 1 60 PRO HB3 5.500 . 5.500 3.901 3.901 3.901 . 0 0 "[ ]" 2
130 1 29 TRP H 1 60 PRO HB2 5.500 . 5.500 4.384 4.384 4.384 . 0 0 "[ ]" 2
131 1 29 TRP H 1 60 PRO HG3 3.550 . 3.550 1.895 1.895 1.895 0.005 1 0 "[ ]" 2
132 1 30 THR H 1 85 ALA H 3.550 . 3.550 2.884 2.884 2.884 . 0 0 "[ ]" 2
133 1 30 THR H 1 84 CYS HA 4.620 . 4.620 3.802 3.802 3.802 . 0 0 "[ ]" 2
134 1 30 THR H 1 86 GLY QA 5.040 . 5.040 5.055 5.055 5.055 0.015 1 0 "[ ]" 2
135 1 30 THR H 1 85 ALA MB 4.620 . 4.620 4.634 4.634 4.634 0.014 1 0 "[ ]" 2
136 1 30 THR MG 1 85 ALA H 5.040 . 5.040 4.921 4.921 4.921 . 0 0 "[ ]" 2
137 1 32 ASN H 1 33 LEU H 4.620 . 4.620 4.392 4.392 4.392 . 0 0 "[ ]" 2
138 1 32 ASN QD 1 55 THR MG 3.550 . 3.550 2.814 2.814 2.814 . 0 0 "[ ]" 2
139 1 33 LEU H 1 33 LEU HB3 3.550 . 3.550 3.544 3.544 3.544 . 0 0 "[ ]" 2
140 1 33 LEU H 1 33 LEU QD 4.230 . 4.230 3.436 3.436 3.436 . 0 0 "[ ]" 2
141 1 33 LEU H 1 58 VAL MG2 4.620 . 4.620 2.590 2.590 2.590 . 0 0 "[ ]" 2
142 1 33 LEU H 1 34 ALA H 4.620 . 4.620 4.634 4.634 4.634 0.014 1 0 "[ ]" 2
143 1 33 LEU H 1 56 ARG H 3.550 . 3.550 3.538 3.538 3.538 . 0 0 "[ ]" 2
144 1 33 LEU H 1 58 VAL H 5.040 . 5.040 3.368 3.368 3.368 . 0 0 "[ ]" 2
145 1 33 LEU HA 1 82 ALA H 5.500 . 5.500 5.192 5.192 5.192 . 0 0 "[ ]" 2
146 1 33 LEU HA 1 83 THR H 4.230 . 4.230 4.217 4.217 4.217 . 0 0 "[ ]" 2
147 1 33 LEU QD 1 83 THR H 4.620 . 4.620 4.412 4.412 4.412 . 0 0 "[ ]" 2
148 1 34 ALA H 1 83 THR H 5.500 . 5.500 5.515 5.515 5.515 0.015 1 0 "[ ]" 2
149 1 34 ALA H 1 80 PRO HA 5.040 . 5.040 4.924 4.924 4.924 . 0 0 "[ ]" 2
150 1 34 ALA H 1 80 PRO QB 4.620 . 4.620 2.805 2.805 2.805 . 0 0 "[ ]" 2
151 1 34 ALA HA 1 35 LEU H 2.500 . 2.500 2.250 2.250 2.250 . 0 0 "[ ]" 2
152 1 35 LEU H 1 35 LEU HB2 2.730 . 2.730 2.306 2.306 2.306 . 0 0 "[ ]" 2
153 1 35 LEU H 1 35 LEU QD 3.550 . 3.550 1.897 1.897 1.897 0.003 1 0 "[ ]" 2
154 1 35 LEU H 1 54 SER HA 4.620 . 4.620 4.395 4.395 4.395 . 0 0 "[ ]" 2
155 1 35 LEU H 1 39 GLN HB2 5.500 . 5.500 5.396 5.396 5.396 . 0 0 "[ ]" 2
156 1 35 LEU H 1 55 THR MG 3.880 . 3.880 3.758 3.758 3.758 . 0 0 "[ ]" 2
157 1 35 LEU HA 1 36 ASN H 2.500 . 2.500 2.504 2.504 2.504 0.004 1 0 "[ ]" 2
158 1 35 LEU QD 1 40 THR H 5.040 . 5.040 3.498 3.498 3.498 . 0 0 "[ ]" 2
159 1 35 LEU HB2 1 55 THR H 5.500 . 5.500 5.346 5.346 5.346 . 0 0 "[ ]" 2
160 1 35 LEU QD 1 55 THR H 5.040 . 5.040 4.527 4.527 4.527 . 0 0 "[ ]" 2
161 1 35 LEU HA 1 36 ASN QD 4.620 . 4.620 3.753 3.753 3.753 . 0 0 "[ ]" 2
162 1 36 ASN H 1 36 ASN HB2 3.000 . 3.000 2.946 2.946 2.946 . 0 0 "[ ]" 2
163 1 36 ASN H 1 37 GLY H 5.500 . 5.500 4.515 4.515 4.515 . 0 0 "[ ]" 2
164 1 36 ASN H 1 39 GLN QG 4.230 . 4.230 3.474 3.474 3.474 . 0 0 "[ ]" 2
165 1 36 ASN HA 1 37 GLY H 2.500 . 2.500 2.290 2.290 2.290 . 0 0 "[ ]" 2
166 1 36 ASN HB2 1 78 THR H 5.500 . 5.500 4.878 4.878 4.878 . 0 0 "[ ]" 2
167 1 36 ASN QD 1 80 PRO HA 3.000 . 3.000 1.901 1.901 1.901 . 0 0 "[ ]" 2
168 1 36 ASN QD 1 80 PRO QB 4.620 . 4.620 3.118 3.118 3.118 . 0 0 "[ ]" 2
169 1 36 ASN QD 1 78 THR MG 3.000 . 3.000 1.918 1.918 1.918 . 0 0 "[ ]" 2
170 1 37 GLY H 1 39 GLN H 5.500 . 5.500 4.559 4.559 4.559 . 0 0 "[ ]" 2
171 1 38 SER H 1 74 ASN HB3 5.500 . 5.500 4.673 4.673 4.673 . 0 0 "[ ]" 2
172 1 38 SER QB 1 39 GLN H 3.880 . 3.880 3.626 3.626 3.626 . 0 0 "[ ]" 2
173 1 39 GLN H 1 39 GLN HA 3.000 . 3.000 2.790 2.790 2.790 . 0 0 "[ ]" 2
174 1 39 GLN H 1 40 THR H 4.620 . 4.620 4.669 4.669 4.669 0.049 1 0 "[ ]" 2
175 1 39 GLN H 1 74 ASN QD 5.500 . 5.500 4.505 4.505 4.505 . 0 0 "[ ]" 2
176 1 39 GLN HA 1 40 THR H 2.500 . 2.500 2.503 2.503 2.503 0.003 1 0 "[ ]" 2
177 1 39 GLN QG 1 40 THR H 3.880 . 3.880 3.465 3.465 3.465 . 0 0 "[ ]" 2
178 1 39 GLN HB3 1 40 THR H 3.260 . 3.260 2.330 2.330 2.330 . 0 0 "[ ]" 2
179 1 39 GLN QG 1 76 SER H 4.230 . 4.230 4.236 4.236 4.236 0.006 1 0 "[ ]" 2
180 1 39 GLN QE 1 78 THR H 4.230 . 4.230 2.708 2.708 2.708 . 0 0 "[ ]" 2
181 1 39 GLN QE 1 71 VAL MG1 4.230 . 4.230 2.546 2.546 2.546 . 0 0 "[ ]" 2
182 1 39 GLN HA 1 74 ASN QD 3.550 . 3.550 2.827 2.827 2.827 . 0 0 "[ ]" 2
183 1 40 THR H 1 40 THR MG 3.260 . 3.260 2.561 2.561 2.561 . 0 0 "[ ]" 2
184 1 40 THR H 1 72 MET H 3.550 . 3.550 2.543 2.543 2.543 . 0 0 "[ ]" 2
185 1 40 THR H 1 72 MET HA 5.500 . 5.500 4.383 4.383 4.383 . 0 0 "[ ]" 2
186 1 40 THR H 1 71 VAL HA 4.620 . 4.620 3.939 3.939 3.939 . 0 0 "[ ]" 2
187 1 40 THR H 1 72 MET QB 3.880 . 3.880 1.972 1.972 1.972 . 0 0 "[ ]" 2
188 1 40 THR HA 1 41 ILE H 2.730 . 2.730 2.496 2.496 2.496 . 0 0 "[ ]" 2
189 1 40 THR HB 1 41 ILE H 2.730 . 2.730 2.632 2.632 2.632 . 0 0 "[ ]" 2
190 1 41 ILE H 1 42 GLN H 5.500 . 5.500 4.291 4.291 4.291 . 0 0 "[ ]" 2
191 1 41 ILE HA 1 42 GLN H 2.500 . 2.500 2.216 2.216 2.216 . 0 0 "[ ]" 2
192 1 41 ILE HB 1 42 GLN H 5.500 . 5.500 4.487 4.487 4.487 . 0 0 "[ ]" 2
193 1 41 ILE MD 1 42 GLN H 5.040 . 5.040 3.508 3.508 3.508 . 0 0 "[ ]" 2
194 1 41 ILE HA 1 43 ALA H 4.620 . 4.620 3.683 3.683 3.683 . 0 0 "[ ]" 2
195 1 41 ILE MD 1 70 THR H 5.500 . 5.500 4.172 4.172 4.172 . 0 0 "[ ]" 2
196 1 42 GLN H 1 70 THR HB 4.230 . 4.230 3.108 3.108 3.108 . 0 0 "[ ]" 2
197 1 42 GLN H 1 43 ALA MB 5.040 . 5.040 4.525 4.525 4.525 . 0 0 "[ ]" 2
198 1 42 GLN H 1 70 THR MG 5.040 . 5.040 3.132 3.132 3.132 . 0 0 "[ ]" 2
199 1 42 GLN H 1 71 VAL MG1 5.500 . 5.500 5.506 5.506 5.506 0.006 1 0 "[ ]" 2
200 1 42 GLN QB 1 43 ALA H 2.730 . 2.730 2.730 2.730 2.730 . 0 0 "[ ]" 2
201 1 42 GLN H 1 70 THR H 5.500 . 5.500 3.974 3.974 3.974 . 0 0 "[ ]" 2
202 1 43 ALA HA 1 44 SER H 2.500 . 2.500 2.484 2.484 2.484 . 0 0 "[ ]" 2
203 1 43 ALA MB 1 44 SER H 2.500 . 2.500 2.362 2.362 2.362 . 0 0 "[ ]" 2
204 1 43 ALA HA 1 70 THR H 5.500 . 5.500 4.466 4.466 4.466 . 0 0 "[ ]" 2
205 1 43 ALA MB 1 70 THR H 4.230 . 4.230 3.069 3.069 3.069 . 0 0 "[ ]" 2
206 1 44 SER H 1 44 SER HA 3.000 . 3.000 2.918 2.918 2.918 . 0 0 "[ ]" 2
207 1 44 SER H 1 44 SER QB 3.260 . 3.260 3.256 3.256 3.256 . 0 0 "[ ]" 2
208 1 44 SER H 1 45 TRP HE3 4.620 . 4.620 2.864 2.864 2.864 . 0 0 "[ ]" 2
209 1 44 SER H 1 45 TRP HZ3 5.500 . 5.500 3.765 3.765 3.765 . 0 0 "[ ]" 2
210 1 44 SER QB 1 45 TRP H 2.500 . 2.500 2.418 2.418 2.418 . 0 0 "[ ]" 2
211 1 44 SER QB 1 49 VAL H 5.500 . 5.500 3.822 3.822 3.822 . 0 0 "[ ]" 2
212 1 44 SER HA 1 70 THR H 5.040 . 5.040 3.707 3.707 3.707 . 0 0 "[ ]" 2
213 1 44 SER QB 1 70 THR H 5.500 . 5.500 4.354 4.354 4.354 . 0 0 "[ ]" 2
214 1 45 TRP HB2 1 45 TRP HE1 5.040 . 5.040 4.774 4.774 4.774 . 0 0 "[ ]" 2
215 1 45 TRP H 1 46 ASN H 5.500 . 5.500 4.387 4.387 4.387 . 0 0 "[ ]" 2
216 1 45 TRP H 1 67 PHE QD 5.500 . 5.500 3.997 3.997 3.997 . 0 0 "[ ]" 2
217 1 45 TRP H 1 68 GLY HA2 5.040 . 5.040 4.529 4.529 4.529 . 0 0 "[ ]" 2
218 1 45 TRP H 1 68 GLY HA3 5.040 . 5.040 4.968 4.968 4.968 . 0 0 "[ ]" 2
219 1 45 TRP H 1 69 VAL HA 4.620 . 4.620 3.965 3.965 3.965 . 0 0 "[ ]" 2
220 1 45 TRP H 1 67 PHE HB2 5.500 . 5.500 3.563 3.563 3.563 . 0 0 "[ ]" 2
221 1 45 TRP H 1 69 VAL QG 3.550 . 3.550 2.572 2.572 2.572 . 0 0 "[ ]" 2
222 1 45 TRP H 1 49 VAL QG 4.620 . 4.620 3.773 3.773 3.773 . 0 0 "[ ]" 2
223 1 45 TRP HD1 1 46 ASN H 4.620 . 4.620 3.667 3.667 3.667 . 0 0 "[ ]" 2
224 1 45 TRP HA 1 47 ALA H 3.550 . 3.550 3.018 3.018 3.018 . 0 0 "[ ]" 2
225 1 45 TRP HB2 1 47 ALA H 5.500 . 5.500 4.501 4.501 4.501 . 0 0 "[ ]" 2
226 1 45 TRP HE1 1 69 VAL H 5.500 . 5.500 5.452 5.452 5.452 . 0 0 "[ ]" 2
227 1 46 ASN H 1 46 ASN HA 2.500 . 2.500 2.349 2.349 2.349 . 0 0 "[ ]" 2
228 1 46 ASN H 1 46 ASN QB 4.620 . 4.620 3.135 3.135 3.135 . 0 0 "[ ]" 2
229 1 46 ASN QB 1 46 ASN QD 3.260 . 3.260 2.308 2.308 2.308 . 0 0 "[ ]" 2
230 1 46 ASN H 1 47 ALA MB 5.500 . 5.500 4.800 4.800 4.800 . 0 0 "[ ]" 2
231 1 46 ASN HA 1 47 ALA H 3.260 . 3.260 3.259 3.259 3.259 . 0 0 "[ ]" 2
232 1 46 ASN QD 1 66 THR MG 5.040 . 5.040 3.669 3.669 3.669 . 0 0 "[ ]" 2
233 1 47 ALA H 1 47 ALA HA 2.730 . 2.730 2.843 2.843 2.843 0.113 1 0 "[ ]" 2
234 1 47 ALA H 1 48 ASN H 5.500 . 5.500 4.227 4.227 4.227 . 0 0 "[ ]" 2
235 1 47 ALA H 1 48 ASN HA 5.500 . 5.500 4.518 4.518 4.518 . 0 0 "[ ]" 2
236 1 47 ALA HA 1 61 ASN QD 4.230 . 4.230 2.321 2.321 2.321 . 0 0 "[ ]" 2
237 1 48 ASN H 1 48 ASN QD 4.230 . 4.230 2.430 2.430 2.430 . 0 0 "[ ]" 2
238 1 48 ASN HB2 1 48 ASN QD 3.000 . 3.000 2.288 2.288 2.288 . 0 0 "[ ]" 2
239 1 48 ASN H 1 58 VAL HA 5.040 . 5.040 5.004 5.004 5.004 . 0 0 "[ ]" 2
240 1 48 ASN H 1 60 PRO HA 5.500 . 5.500 4.312 4.312 4.312 . 0 0 "[ ]" 2
241 1 48 ASN H 1 61 ASN QB 4.620 . 4.620 4.135 4.135 4.135 . 0 0 "[ ]" 2
242 1 48 ASN H 1 49 VAL QG 5.040 . 5.040 4.199 4.199 4.199 . 0 0 "[ ]" 2
243 1 48 ASN HA 1 49 VAL H 2.500 . 2.500 2.238 2.238 2.238 . 0 0 "[ ]" 2
244 1 48 ASN HB3 1 49 VAL H 3.880 . 3.880 3.885 3.885 3.885 0.005 1 0 "[ ]" 2
245 1 48 ASN H 1 59 THR H 3.880 . 3.880 3.116 3.116 3.116 . 0 0 "[ ]" 2
246 1 48 ASN HB2 1 59 THR H 4.230 . 4.230 3.743 3.743 3.743 . 0 0 "[ ]" 2
247 1 48 ASN QD 1 61 ASN HA 4.230 . 4.230 3.027 3.027 3.027 . 0 0 "[ ]" 2
248 1 48 ASN QD 1 61 ASN QB 3.550 . 3.550 2.981 2.981 2.981 . 0 0 "[ ]" 2
249 1 49 VAL H 1 49 VAL QG 3.260 . 3.260 2.711 2.711 2.711 . 0 0 "[ ]" 2
250 1 49 VAL H 1 58 VAL MG1 5.500 . 5.500 4.601 4.601 4.601 . 0 0 "[ ]" 2
251 1 49 VAL HA 1 50 THR H 2.500 . 2.500 2.234 2.234 2.234 . 0 0 "[ ]" 2
252 1 49 VAL HB 1 50 THR H 4.620 . 4.620 4.125 4.125 4.125 . 0 0 "[ ]" 2
253 1 49 VAL QG 1 50 THR H 2.730 . 2.730 2.270 2.270 2.270 . 0 0 "[ ]" 2
254 1 49 VAL QG 1 57 THR H 4.230 . 4.230 4.142 4.142 4.142 . 0 0 "[ ]" 2
255 1 49 VAL QG 1 59 THR H 4.230 . 4.230 3.070 3.070 3.070 . 0 0 "[ ]" 2
256 1 50 THR H 1 58 VAL HA 3.880 . 3.880 3.823 3.823 3.823 . 0 0 "[ ]" 2
257 1 50 THR H 1 56 ARG HA 5.040 . 5.040 4.139 4.139 4.139 . 0 0 "[ ]" 2
258 1 50 THR H 1 57 THR HB 4.230 . 4.230 4.191 4.191 4.191 . 0 0 "[ ]" 2
259 1 50 THR H 1 58 VAL MG2 3.880 . 3.880 3.883 3.883 3.883 0.003 1 0 "[ ]" 2
260 1 50 THR HA 1 51 GLY H 2.500 . 2.500 2.351 2.351 2.351 . 0 0 "[ ]" 2
261 1 50 THR HB 1 51 GLY H 2.730 . 2.730 2.734 2.734 2.734 0.004 1 0 "[ ]" 2
262 1 50 THR HB 1 57 THR H 5.500 . 5.500 5.069 5.069 5.069 . 0 0 "[ ]" 2
263 1 52 SER HA 1 53 GLY H 2.730 . 2.730 2.502 2.502 2.502 . 0 0 "[ ]" 2
264 1 54 SER H 1 55 THR H 3.260 . 3.260 2.220 2.220 2.220 . 0 0 "[ ]" 2
265 1 54 SER HA 1 55 THR H 3.880 . 3.880 3.030 3.030 3.030 . 0 0 "[ ]" 2
266 1 55 THR H 1 56 ARG H 5.500 . 5.500 4.276 4.276 4.276 . 0 0 "[ ]" 2
267 1 56 ARG HA 1 56 ARG HE 5.500 . 5.500 5.502 5.502 5.502 0.002 1 0 "[ ]" 2
268 1 58 VAL H 1 59 THR H 5.040 . 5.040 4.597 4.597 4.597 . 0 0 "[ ]" 2
269 1 58 VAL HA 1 59 THR H 2.500 . 2.500 2.327 2.327 2.327 . 0 0 "[ ]" 2
270 1 58 VAL HB 1 59 THR H 5.040 . 5.040 3.898 3.898 3.898 . 0 0 "[ ]" 2
271 1 58 VAL MG2 1 59 THR H 3.880 . 3.880 3.829 3.829 3.829 . 0 0 "[ ]" 2
272 1 58 VAL MG1 1 59 THR H 3.000 . 3.000 1.899 1.899 1.899 0.001 1 0 "[ ]" 2
273 1 60 PRO HA 1 61 ASN H 2.500 . 2.500 2.275 2.275 2.275 . 0 0 "[ ]" 2
274 1 60 PRO HB2 1 62 GLY H 3.550 . 3.550 3.086 3.086 3.086 . 0 0 "[ ]" 2
275 1 61 ASN HA 1 61 ASN QD 3.880 . 3.880 3.812 3.812 3.812 . 0 0 "[ ]" 2
276 1 61 ASN HA 1 62 GLY H 3.550 . 3.550 3.495 3.495 3.495 . 0 0 "[ ]" 2
277 1 61 ASN QB 1 62 GLY H 4.620 . 4.620 3.537 3.537 3.537 . 0 0 "[ ]" 2
278 1 62 GLY H 1 63 SER QB 5.040 . 5.040 4.423 4.423 4.423 . 0 0 "[ ]" 2
279 1 62 GLY QA 1 63 SER H 3.550 . 3.550 2.921 2.921 2.921 . 0 0 "[ ]" 2
280 1 62 GLY H 1 64 GLY H 5.500 . 5.500 2.671 2.671 2.671 . 0 0 "[ ]" 2
281 1 62 GLY H 1 65 ASN H 5.500 . 5.500 5.505 5.505 5.505 0.005 1 0 "[ ]" 2
282 1 63 SER H 1 63 SER QB 3.000 . 3.000 2.809 2.809 2.809 . 0 0 "[ ]" 2
283 1 63 SER H 1 64 GLY QA 5.040 . 5.040 3.690 3.690 3.690 . 0 0 "[ ]" 2
284 1 63 SER H 1 64 GLY H 3.000 . 3.000 1.928 1.928 1.928 . 0 0 "[ ]" 2
285 1 64 GLY H 1 64 GLY QA 2.500 . 2.500 2.462 2.462 2.462 . 0 0 "[ ]" 2
286 1 64 GLY QA 1 65 ASN H 2.500 . 2.500 2.509 2.509 2.509 0.009 1 0 "[ ]" 2
287 1 64 GLY QA 1 66 THR H 3.880 . 3.880 3.294 3.294 3.294 . 0 0 "[ ]" 2
288 1 65 ASN H 1 65 ASN QD 4.230 . 4.230 4.190 4.190 4.190 . 0 0 "[ ]" 2
289 1 65 ASN H 1 66 THR H 3.000 . 3.000 2.790 2.790 2.790 . 0 0 "[ ]" 2
290 1 66 THR HB 1 67 PHE H 4.230 . 4.230 4.232 4.232 4.232 0.002 1 0 "[ ]" 2
291 1 66 THR MG 1 67 PHE H 2.730 . 2.730 2.510 2.510 2.510 . 0 0 "[ ]" 2
292 1 67 PHE H 1 67 PHE QE 5.500 . 5.500 4.302 4.302 4.302 . 0 0 "[ ]" 2
293 1 67 PHE H 1 68 GLY H 5.040 . 5.040 4.543 4.543 4.543 . 0 0 "[ ]" 2
294 1 67 PHE QD 1 68 GLY H 3.550 . 3.550 2.512 2.512 2.512 . 0 0 "[ ]" 2
295 1 68 GLY H 1 69 VAL QG 5.040 . 5.040 3.224 3.224 3.224 . 0 0 "[ ]" 2
296 1 69 VAL HA 1 70 THR H 3.550 . 3.550 2.319 2.319 2.319 . 0 0 "[ ]" 2
297 1 69 VAL HB 1 70 THR H 3.000 . 3.000 2.838 2.838 2.838 . 0 0 "[ ]" 2
298 1 69 VAL QG 1 70 THR H 3.260 . 3.260 3.262 3.262 3.262 0.002 1 0 "[ ]" 2
299 1 70 THR H 1 70 THR HB 3.000 . 3.000 2.333 2.333 2.333 . 0 0 "[ ]" 2
300 1 70 THR H 1 70 THR MG 4.230 . 4.230 3.725 3.725 3.725 . 0 0 "[ ]" 2
301 1 70 THR HB 1 71 VAL H 5.040 . 5.040 4.200 4.200 4.200 . 0 0 "[ ]" 2
302 1 70 THR MG 1 71 VAL H 3.000 . 3.000 2.208 2.208 2.208 . 0 0 "[ ]" 2
303 1 71 VAL HA 1 72 MET H 2.500 . 2.500 2.222 2.222 2.222 . 0 0 "[ ]" 2
304 1 72 MET QB 1 74 ASN H 5.500 . 5.500 3.457 3.457 3.457 . 0 0 "[ ]" 2
305 1 73 LYS H 1 73 LYS QB 3.880 . 3.880 2.452 2.452 2.452 . 0 0 "[ ]" 2
306 1 73 LYS QB 1 74 ASN H 3.550 . 3.550 2.556 2.556 2.556 . 0 0 "[ ]" 2
307 1 73 LYS HA 1 75 GLY H 5.040 . 5.040 4.443 4.443 4.443 . 0 0 "[ ]" 2
308 1 73 LYS QB 1 75 GLY H 3.550 . 3.550 2.796 2.796 2.796 . 0 0 "[ ]" 2
309 1 73 LYS HA 1 76 SER H 4.230 . 4.230 3.198 3.198 3.198 . 0 0 "[ ]" 2
310 1 74 ASN HB2 1 75 GLY H 5.500 . 5.500 4.317 4.317 4.317 . 0 0 "[ ]" 2
311 1 76 SER H 1 77 SER H 5.500 . 5.500 3.928 3.928 3.928 . 0 0 "[ ]" 2
312 1 76 SER HA 1 77 SER H 2.500 . 2.500 2.200 2.200 2.200 . 0 0 "[ ]" 2
313 1 77 SER H 1 78 THR H 3.000 . 3.000 2.677 2.677 2.677 . 0 0 "[ ]" 2
314 1 77 SER HA 1 78 THR H 3.550 . 3.550 3.044 3.044 3.044 . 0 0 "[ ]" 2
315 1 78 THR H 1 78 THR MG 3.260 . 3.260 3.302 3.302 3.302 0.042 1 0 "[ ]" 2
316 1 80 PRO QG 1 81 ALA H 4.230 . 4.230 4.260 4.260 4.260 0.030 1 0 "[ ]" 2
317 1 80 PRO QB 1 81 ALA H 3.260 . 3.260 2.507 2.507 2.507 . 0 0 "[ ]" 2
318 1 81 ALA H 1 81 ALA MB 2.500 . 2.500 2.310 2.310 2.310 . 0 0 "[ ]" 2
319 1 81 ALA H 1 82 ALA H 4.620 . 4.620 4.583 4.583 4.583 . 0 0 "[ ]" 2
320 1 81 ALA HA 1 82 ALA H 2.500 . 2.500 2.308 2.308 2.308 . 0 0 "[ ]" 2
321 1 81 ALA MB 1 82 ALA H 2.730 . 2.730 2.743 2.743 2.743 0.013 1 0 "[ ]" 2
322 1 82 ALA H 1 82 ALA MB 2.730 . 2.730 2.642 2.642 2.642 . 0 0 "[ ]" 2
323 1 82 ALA H 1 83 THR MG 4.620 . 4.620 4.037 4.037 4.037 . 0 0 "[ ]" 2
324 1 83 THR MG 1 84 CYS H 3.260 . 3.260 3.285 3.285 3.285 0.025 1 0 "[ ]" 2
325 1 85 ALA HA 1 86 GLY H 2.500 . 2.500 2.315 2.315 2.315 . 0 0 "[ ]" 2
326 1 85 ALA MB 1 86 GLY H 2.730 . 2.730 2.734 2.734 2.734 0.004 1 0 "[ ]" 2
327 1 85 ALA MB 1 87 SER H 5.500 . 5.500 4.953 4.953 4.953 . 0 0 "[ ]" 2
328 1 86 GLY H 1 87 SER H 4.620 . 4.620 4.546 4.546 4.546 . 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 180
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 1.099
_Distance_constraint_stats_list.Viol_max 0.161
_Distance_constraint_stats_list.Viol_rms 0.0177
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0239
_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 3 CYS 0.071 0.071 1 0 "[ ]"
1 5 VAL 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.040 0.022 1 0 "[ ]"
1 9 ARG 0.005 0.005 1 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.117 0.041 1 0 "[ ]"
1 12 GLU 0.033 0.026 1 0 "[ ]"
1 13 TRP 0.153 0.041 1 0 "[ ]"
1 14 SER 0.025 0.025 1 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 GLY 0.015 0.013 1 0 "[ ]"
1 17 PHE 0.279 0.072 1 0 "[ ]"
1 18 ASN 0.000 0.000 . 0 "[ ]"
1 19 VAL 0.342 0.072 1 0 "[ ]"
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 TYR 0.367 0.161 1 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 25 GLY 0.027 0.027 1 0 "[ ]"
1 26 SER 0.029 0.029 1 0 "[ ]"
1 27 SER 0.022 0.022 1 0 "[ ]"
1 28 ALA 0.027 0.027 1 0 "[ ]"
1 29 TRP 0.198 0.071 1 0 "[ ]"
1 30 THR 0.049 0.049 1 0 "[ ]"
1 31 VAL 0.005 0.005 1 0 "[ ]"
1 32 ASN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.018 0.014 1 0 "[ ]"
1 35 LEU 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.015 0.015 1 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 39 GLN 0.001 0.001 1 0 "[ ]"
1 42 GLN 0.041 0.041 1 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.001 0.001 1 0 "[ ]"
1 46 ASN 0.003 0.003 1 0 "[ ]"
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 48 ASN 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.005 0.005 1 0 "[ ]"
1 55 THR 0.000 0.000 . 0 "[ ]"
1 58 VAL 0.000 0.000 . 0 "[ ]"
1 60 PRO 0.000 0.000 . 0 "[ ]"
1 61 ASN 0.000 0.000 . 0 "[ ]"
1 62 GLY 0.000 0.000 . 0 "[ ]"
1 63 SER 0.000 0.000 . 0 "[ ]"
1 64 GLY 0.000 0.000 . 0 "[ ]"
1 65 ASN 0.003 0.003 1 0 "[ ]"
1 66 THR 0.000 0.000 . 0 "[ ]"
1 67 PHE 0.049 0.044 1 0 "[ ]"
1 68 GLY 0.000 0.000 . 0 "[ ]"
1 69 VAL 0.118 0.064 1 0 "[ ]"
1 70 THR 0.011 0.011 1 0 "[ ]"
1 71 VAL 0.112 0.044 1 0 "[ ]"
1 72 MET 0.027 0.015 1 0 "[ ]"
1 73 LYS 0.080 0.072 1 0 "[ ]"
1 74 ASN 0.000 0.000 . 0 "[ ]"
1 75 GLY 0.007 0.007 1 0 "[ ]"
1 76 SER 0.009 0.007 1 0 "[ ]"
1 77 SER 0.016 0.015 1 0 "[ ]"
1 78 THR 0.065 0.048 1 0 "[ ]"
1 79 THR 0.109 0.048 1 0 "[ ]"
1 80 PRO 0.217 0.161 1 0 "[ ]"
1 81 ALA 0.000 0.000 . 0 "[ ]"
1 82 ALA 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 13 TRP HA 1 13 TRP HE3 4.230 . 4.230 4.027 4.027 4.027 . 0 0 "[ ]" 3
2 1 13 TRP HH2 1 70 THR HA 5.500 . 5.500 4.149 4.149 4.149 . 0 0 "[ ]" 3
3 1 11 GLU QG 1 13 TRP HH2 4.620 . 4.620 4.295 4.295 4.295 . 0 0 "[ ]" 3
4 1 13 TRP HH2 1 16 GLY HA2 5.500 . 5.500 5.513 5.513 5.513 0.013 1 0 "[ ]" 3
5 1 13 TRP HZ2 1 70 THR HA 4.230 . 4.230 4.241 4.241 4.241 0.011 1 0 "[ ]" 3
6 1 13 TRP HZ2 1 17 PHE HA 4.230 . 4.230 4.230 4.230 4.230 0.000 1 0 "[ ]" 3
7 1 13 TRP HZ2 1 16 GLY HA2 4.230 . 4.230 3.576 3.576 3.576 . 0 0 "[ ]" 3
8 1 13 TRP HZ2 1 72 MET ME 4.620 . 4.620 4.623 4.623 4.623 0.003 1 0 "[ ]" 3
9 1 13 TRP QB 1 14 SER H 2.500 . 2.500 1.875 1.875 1.875 0.025 1 0 "[ ]" 3
10 1 16 GLY H 1 73 LYS QE 3.550 . 3.550 3.552 3.552 3.552 0.002 1 0 "[ ]" 3
11 1 16 GLY H 1 73 LYS QG 5.040 . 5.040 3.718 3.718 3.718 . 0 0 "[ ]" 3
12 1 17 PHE QD 1 72 MET HA 5.500 . 5.500 5.515 5.515 5.515 0.015 1 0 "[ ]" 3
13 1 16 GLY HA3 1 17 PHE QD 4.620 . 4.620 2.637 2.637 2.637 . 0 0 "[ ]" 3
14 1 17 PHE QD 1 73 LYS QE 2.500 . 2.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 3
15 1 17 PHE QD 1 73 LYS QG 3.260 . 3.260 1.962 1.962 1.962 . 0 0 "[ ]" 3
16 1 9 ARG HA 1 17 PHE QD 5.500 . 5.500 3.536 3.536 3.536 . 0 0 "[ ]" 3
17 1 17 PHE QD 1 79 THR MG 5.040 . 5.040 4.434 4.434 4.434 . 0 0 "[ ]" 3
18 1 17 PHE QD 1 71 VAL MG1 3.880 . 3.880 3.557 3.557 3.557 . 0 0 "[ ]" 3
19 1 17 PHE QE 1 72 MET HA 5.500 . 5.500 5.485 5.485 5.485 . 0 0 "[ ]" 3
20 1 17 PHE QE 1 73 LYS QG 4.230 . 4.230 1.912 1.912 1.912 . 0 0 "[ ]" 3
21 1 17 PHE QE 1 80 PRO QB 5.500 . 5.500 4.751 4.751 4.751 . 0 0 "[ ]" 3
22 1 17 PHE QE 1 80 PRO HD3 3.260 . 3.260 1.885 1.885 1.885 0.015 1 0 "[ ]" 3
23 1 17 PHE QE 1 79 THR HA 3.260 . 3.260 1.887 1.887 1.887 0.013 1 0 "[ ]" 3
24 1 17 PHE QE 1 79 THR MG 3.550 . 3.550 3.191 3.191 3.191 . 0 0 "[ ]" 3
25 1 17 PHE H 1 17 PHE QE 5.500 . 5.500 3.711 3.711 3.711 . 0 0 "[ ]" 3
26 1 17 PHE HZ 1 77 SER HA 4.620 . 4.620 4.510 4.510 4.510 . 0 0 "[ ]" 3
27 1 17 PHE HZ 1 79 THR HA 2.730 . 2.730 2.738 2.738 2.738 0.008 1 0 "[ ]" 3
28 1 17 PHE HZ 1 79 THR MG 5.040 . 5.040 4.652 4.652 4.652 . 0 0 "[ ]" 3
29 1 17 PHE HZ 1 19 VAL MG2 4.230 . 4.230 3.770 3.770 3.770 . 0 0 "[ ]" 3
30 1 17 PHE HZ 1 71 VAL MG1 3.260 . 3.260 1.922 1.922 1.922 . 0 0 "[ ]" 3
31 1 18 ASN HA 1 70 THR HA 2.730 . 2.730 2.199 2.199 2.199 . 0 0 "[ ]" 3
32 1 7 ALA MB 1 21 TYR QD 2.730 . 2.730 2.752 2.752 2.752 0.022 1 0 "[ ]" 3
33 1 21 TYR QE 1 79 THR MG 3.260 . 3.260 3.300 3.300 3.300 0.040 1 0 "[ ]" 3
34 1 21 TYR QE 1 82 ALA MB 2.500 . 2.500 2.173 2.173 2.173 . 0 0 "[ ]" 3
35 1 21 TYR QE 1 33 LEU QD 2.500 . 2.500 2.172 2.172 2.172 . 0 0 "[ ]" 3
36 1 21 TYR HH 1 80 PRO QB 2.500 . 2.500 2.661 2.661 2.661 0.161 1 0 "[ ]" 3
37 1 29 TRP HD1 1 65 ASN HA 5.040 . 5.040 4.968 4.968 4.968 . 0 0 "[ ]" 3
38 1 29 TRP HD1 1 60 PRO HG3 5.040 . 5.040 3.709 3.709 3.709 . 0 0 "[ ]" 3
39 1 26 SER QB 1 29 TRP HD1 3.260 . 3.260 3.289 3.289 3.289 0.029 1 0 "[ ]" 3
40 1 27 SER HA 1 29 TRP HD1 2.500 . 2.500 2.522 2.522 2.522 0.022 1 0 "[ ]" 3
41 1 29 TRP HE3 1 31 VAL HA 5.500 . 5.500 3.908 3.908 3.908 . 0 0 "[ ]" 3
42 1 29 TRP HE3 1 30 THR HA 2.730 . 2.730 2.779 2.779 2.779 0.049 1 0 "[ ]" 3
43 1 29 TRP HH2 1 60 PRO HB3 5.500 . 5.500 4.157 4.157 4.157 . 0 0 "[ ]" 3
44 1 29 TRP HH2 1 31 VAL QG 4.620 . 4.620 3.684 3.684 3.684 . 0 0 "[ ]" 3
45 1 29 TRP HZ2 1 65 ASN HA 2.500 . 2.500 1.899 1.899 1.899 0.001 1 0 "[ ]" 3
46 1 29 TRP HZ3 1 58 VAL MG1 2.730 . 2.730 2.182 2.182 2.182 . 0 0 "[ ]" 3
47 1 23 VAL MG2 1 29 TRP HZ3 4.620 . 4.620 2.872 2.872 2.872 . 0 0 "[ ]" 3
48 1 45 TRP HB2 1 45 TRP HD1 2.730 . 2.730 2.638 2.638 2.638 . 0 0 "[ ]" 3
49 1 45 TRP HB3 1 45 TRP HE3 3.260 . 3.260 2.633 2.633 2.633 . 0 0 "[ ]" 3
50 1 45 TRP HH2 1 70 THR HA 5.500 . 5.500 3.807 3.807 3.807 . 0 0 "[ ]" 3
51 1 20 THR MG 1 45 TRP HH2 5.500 . 5.500 4.970 4.970 4.970 . 0 0 "[ ]" 3
52 1 45 TRP HH2 1 70 THR MG 5.040 . 5.040 5.041 5.041 5.041 0.001 1 0 "[ ]" 3
53 1 45 TRP HZ3 1 70 THR HB 5.500 . 5.500 4.190 4.190 4.190 . 0 0 "[ ]" 3
54 1 48 ASN HA 1 48 ASN QD 5.500 . 5.500 3.636 3.636 3.636 . 0 0 "[ ]" 3
55 1 47 ALA HA 1 48 ASN QD 5.500 . 5.500 3.741 3.741 3.741 . 0 0 "[ ]" 3
56 1 23 VAL HB 1 65 ASN H 5.500 . 5.500 4.967 4.967 4.967 . 0 0 "[ ]" 3
57 1 67 PHE HA 1 67 PHE QD 4.230 . 4.230 3.602 3.602 3.602 . 0 0 "[ ]" 3
58 1 67 PHE QD 1 68 GLY HA3 5.500 . 5.500 2.611 2.611 2.611 . 0 0 "[ ]" 3
59 1 33 LEU QD 1 67 PHE QD 5.500 . 5.500 3.422 3.422 3.422 . 0 0 "[ ]" 3
60 1 21 TYR HB3 1 67 PHE QD 5.500 . 5.500 4.118 4.118 4.118 . 0 0 "[ ]" 3
61 1 67 PHE QE 1 69 VAL QG 4.620 . 4.620 2.222 2.222 2.222 . 0 0 "[ ]" 3
62 1 33 LEU QD 1 67 PHE QE 4.230 . 4.230 2.106 2.106 2.106 . 0 0 "[ ]" 3
63 1 73 LYS H 1 73 LYS QG 3.260 . 3.260 2.219 2.219 2.219 . 0 0 "[ ]" 3
64 1 73 LYS QG 1 75 GLY H 5.500 . 5.500 4.910 4.910 4.910 . 0 0 "[ ]" 3
65 1 73 LYS QB 1 76 SER H 3.260 . 3.260 2.057 2.057 2.057 . 0 0 "[ ]" 3
66 1 73 LYS QG 1 76 SER H 5.500 . 5.500 3.858 3.858 3.858 . 0 0 "[ ]" 3
67 1 76 SER HA 1 78 THR H 3.550 . 3.550 3.551 3.551 3.551 0.001 1 0 "[ ]" 3
68 1 39 GLN QG 1 78 THR H 5.500 . 5.500 5.067 5.067 5.067 . 0 0 "[ ]" 3
69 1 21 TYR HH 1 80 PRO HD3 3.550 . 3.550 3.544 3.544 3.544 . 0 0 "[ ]" 3
70 1 19 VAL HB 1 21 TYR HH 3.550 . 3.550 1.859 1.859 1.859 0.041 1 0 "[ ]" 3
71 1 7 ALA MB 1 21 TYR HH 3.550 . 3.550 3.555 3.555 3.555 0.005 1 0 "[ ]" 3
72 1 19 VAL MG2 1 21 TYR HH 3.550 . 3.550 3.614 3.614 3.614 0.064 1 0 "[ ]" 3
73 1 19 VAL MG1 1 21 TYR HH 3.260 . 3.260 3.113 3.113 3.113 . 0 0 "[ ]" 3
74 1 13 TRP QB 1 13 TRP HD1 3.550 . 3.550 2.575 2.575 2.575 . 0 0 "[ ]" 3
75 1 25 GLY QA 1 29 TRP HD1 4.230 . 4.230 4.257 4.257 4.257 0.027 1 0 "[ ]" 3
76 1 13 TRP HE3 1 17 PHE HA 4.230 . 4.230 3.553 3.553 3.553 . 0 0 "[ ]" 3
77 1 13 TRP QB 1 13 TRP HE3 2.730 . 2.730 2.586 2.586 2.586 . 0 0 "[ ]" 3
78 1 3 CYS HB2 1 29 TRP HD1 2.500 . 2.500 2.571 2.571 2.571 0.071 1 0 "[ ]" 3
79 1 11 GLU HB2 1 13 TRP HE3 3.880 . 3.880 1.865 1.865 1.865 0.035 1 0 "[ ]" 3
80 1 11 GLU HB3 1 13 TRP HE3 3.260 . 3.260 1.893 1.893 1.893 0.007 1 0 "[ ]" 3
81 1 11 GLU QG 1 13 TRP HZ2 5.500 . 5.500 5.508 5.508 5.508 0.008 1 0 "[ ]" 3
82 1 13 TRP HZ2 1 70 THR MG 2.500 . 2.500 2.050 2.050 2.050 . 0 0 "[ ]" 3
83 1 5 VAL QG 1 29 TRP HE3 2.500 . 2.500 1.936 1.936 1.936 . 0 0 "[ ]" 3
84 1 29 TRP HE3 1 33 LEU QD 5.500 . 5.500 4.514 4.514 4.514 . 0 0 "[ ]" 3
85 1 23 VAL MG1 1 29 TRP HE3 4.620 . 4.620 3.510 3.510 3.510 . 0 0 "[ ]" 3
86 1 44 SER HA 1 45 TRP HE3 3.550 . 3.550 2.778 2.778 2.778 . 0 0 "[ ]" 3
87 1 44 SER HA 1 45 TRP HD1 3.880 . 3.880 3.248 3.248 3.248 . 0 0 "[ ]" 3
88 1 45 TRP HD1 1 46 ASN HA 5.040 . 5.040 3.591 3.591 3.591 . 0 0 "[ ]" 3
89 1 45 TRP HB3 1 45 TRP HD1 2.730 . 2.730 2.037 2.037 2.037 . 0 0 "[ ]" 3
90 1 45 TRP HD1 1 68 GLY HA2 5.040 . 5.040 4.123 4.123 4.123 . 0 0 "[ ]" 3
91 1 43 ALA MB 1 45 TRP HE3 2.500 . 2.500 2.223 2.223 2.223 . 0 0 "[ ]" 3
92 1 17 PHE HZ 1 78 THR HA 4.620 . 4.620 4.668 4.668 4.668 0.048 1 0 "[ ]" 3
93 1 17 PHE QB 1 17 PHE HZ 5.500 . 5.500 4.328 4.328 4.328 . 0 0 "[ ]" 3
94 1 17 PHE HZ 1 39 GLN HB2 5.500 . 5.500 3.971 3.971 3.971 . 0 0 "[ ]" 3
95 1 17 PHE HZ 1 39 GLN HB3 5.040 . 5.040 3.915 3.915 3.915 . 0 0 "[ ]" 3
96 1 17 PHE HZ 1 19 VAL MG1 2.730 . 2.730 2.766 2.766 2.766 0.036 1 0 "[ ]" 3
97 1 13 TRP HH2 1 17 PHE HA 4.230 . 4.230 3.735 3.735 3.735 . 0 0 "[ ]" 3
98 1 11 GLU HB2 1 13 TRP HH2 3.000 . 3.000 3.041 3.041 3.041 0.041 1 0 "[ ]" 3
99 1 10 ALA MB 1 13 TRP HH2 4.230 . 4.230 3.563 3.563 3.563 . 0 0 "[ ]" 3
100 1 17 PHE QE 1 35 LEU HA 3.260 . 3.260 2.269 2.269 2.269 . 0 0 "[ ]" 3
101 1 17 PHE QE 1 78 THR HA 4.620 . 4.620 4.252 4.252 4.252 . 0 0 "[ ]" 3
102 1 17 PHE QE 1 76 SER QB 3.550 . 3.550 2.653 2.653 2.653 . 0 0 "[ ]" 3
103 1 17 PHE QE 1 76 SER QB 3.550 . 3.550 1.899 1.899 1.899 0.001 1 0 "[ ]" 3
104 1 9 ARG QD 1 17 PHE QE 2.730 . 2.730 2.247 2.247 2.247 . 0 0 "[ ]" 3
105 1 17 PHE QE 1 39 GLN HB2 5.040 . 5.040 3.512 3.512 3.512 . 0 0 "[ ]" 3
106 1 17 PHE QE 1 19 VAL HB 3.880 . 3.880 2.915 2.915 2.915 . 0 0 "[ ]" 3
107 1 9 ARG QG 1 17 PHE QE 2.730 . 2.730 1.895 1.895 1.895 0.005 1 0 "[ ]" 3
108 1 17 PHE QE 1 19 VAL MG2 2.730 . 2.730 1.849 1.849 1.849 0.051 1 0 "[ ]" 3
109 1 17 PHE QE 1 35 LEU QD 5.500 . 5.500 3.615 3.615 3.615 . 0 0 "[ ]" 3
110 1 33 LEU QD 1 67 PHE QE 3.260 . 3.260 2.106 2.106 2.106 . 0 0 "[ ]" 3
111 1 19 VAL MG1 1 67 PHE QE 2.730 . 2.730 2.774 2.774 2.774 0.044 1 0 "[ ]" 3
112 1 44 SER HA 1 61 ASN QD 5.500 . 5.500 4.460 4.460 4.460 . 0 0 "[ ]" 3
113 1 21 TYR HB2 1 67 PHE QD 3.000 . 3.000 2.207 2.207 2.207 . 0 0 "[ ]" 3
114 1 31 VAL QG 1 67 PHE QD 3.880 . 3.880 3.041 3.041 3.041 . 0 0 "[ ]" 3
115 1 17 PHE HA 1 17 PHE QD 3.550 . 3.550 3.149 3.149 3.149 . 0 0 "[ ]" 3
116 1 17 PHE QD 1 73 LYS HA 5.040 . 5.040 3.674 3.674 3.674 . 0 0 "[ ]" 3
117 1 12 GLU QG 1 17 PHE QD 5.500 . 5.500 3.234 3.234 3.234 . 0 0 "[ ]" 3
118 1 9 ARG HB3 1 17 PHE QD 5.040 . 5.040 3.609 3.609 3.609 . 0 0 "[ ]" 3
119 1 17 PHE QD 1 19 VAL HB 3.550 . 3.550 3.622 3.622 3.622 0.072 1 0 "[ ]" 3
120 1 9 ARG QG 1 17 PHE QD 2.730 . 2.730 1.923 1.923 1.923 . 0 0 "[ ]" 3
121 1 9 ARG QG 1 17 PHE QD 4.620 . 4.620 1.936 1.936 1.936 . 0 0 "[ ]" 3
122 1 17 PHE QD 1 19 VAL MG2 2.730 . 2.730 1.897 1.897 1.897 0.003 1 0 "[ ]" 3
123 1 17 PHE QD 1 19 VAL MG1 3.260 . 3.260 3.270 3.270 3.270 0.010 1 0 "[ ]" 3
124 1 29 TRP HH2 1 31 VAL HA 5.500 . 5.500 4.963 4.963 4.963 . 0 0 "[ ]" 3
125 1 29 TRP HH2 1 47 ALA HA 5.500 . 5.500 2.762 2.762 2.762 . 0 0 "[ ]" 3
126 1 23 VAL HB 1 29 TRP HH2 4.620 . 4.620 2.787 2.787 2.787 . 0 0 "[ ]" 3
127 1 31 VAL QG 1 67 PHE QE 3.880 . 3.880 1.895 1.895 1.895 0.005 1 0 "[ ]" 3
128 1 18 ASN HA 1 70 THR HB 5.040 . 5.040 3.972 3.972 3.972 . 0 0 "[ ]" 3
129 1 36 ASN QD 1 77 SER QB 3.550 . 3.550 3.565 3.565 3.565 0.015 1 0 "[ ]" 3
130 1 21 TYR QD 1 47 ALA MB 2.730 . 2.730 2.556 2.556 2.556 . 0 0 "[ ]" 3
131 1 19 VAL MG1 1 21 TYR QD 2.730 . 2.730 1.998 1.998 1.998 . 0 0 "[ ]" 3
132 1 9 ARG QG 1 10 ALA H 2.500 . 2.500 2.193 2.193 2.193 . 0 0 "[ ]" 3
133 1 11 GLU H 1 13 TRP HH2 5.500 . 5.500 4.074 4.074 4.074 . 0 0 "[ ]" 3
134 1 12 GLU H 1 13 TRP HE3 4.620 . 4.620 2.465 2.465 2.465 . 0 0 "[ ]" 3
135 1 11 GLU HB2 1 12 GLU H 3.260 . 3.260 3.286 3.286 3.286 0.026 1 0 "[ ]" 3
136 1 13 TRP H 1 13 TRP HE3 3.550 . 3.550 3.560 3.560 3.560 0.010 1 0 "[ ]" 3
137 1 13 TRP H 1 13 TRP HH2 5.500 . 5.500 4.890 4.890 4.890 . 0 0 "[ ]" 3
138 1 13 TRP H 1 13 TRP QB 3.880 . 3.880 3.283 3.283 3.283 . 0 0 "[ ]" 3
139 1 14 SER H 1 14 SER HA 2.500 . 2.500 2.182 2.182 2.182 . 0 0 "[ ]" 3
140 1 15 ASP H 1 73 LYS QB 5.500 . 5.500 3.024 3.024 3.024 . 0 0 "[ ]" 3
141 1 16 GLY H 1 73 LYS QB 3.880 . 3.880 3.204 3.204 3.204 . 0 0 "[ ]" 3
142 1 17 PHE H 1 73 LYS QB 5.040 . 5.040 3.238 3.238 3.238 . 0 0 "[ ]" 3
143 1 17 PHE H 1 71 VAL HB 3.260 . 3.260 2.414 2.414 2.414 . 0 0 "[ ]" 3
144 1 13 TRP HZ2 1 18 ASN H 5.040 . 5.040 3.300 3.300 3.300 . 0 0 "[ ]" 3
145 1 17 PHE QB 1 18 ASN H 2.730 . 2.730 2.280 2.280 2.280 . 0 0 "[ ]" 3
146 1 11 GLU HB2 1 18 ASN H 5.500 . 5.500 2.351 2.351 2.351 . 0 0 "[ ]" 3
147 1 11 GLU HB3 1 18 ASN H 5.040 . 5.040 3.769 3.769 3.769 . 0 0 "[ ]" 3
148 1 46 ASN HA 1 62 GLY H 3.000 . 3.000 2.454 2.454 2.454 . 0 0 "[ ]" 3
149 1 46 ASN HA 1 63 SER H 3.880 . 3.880 2.916 2.916 2.916 . 0 0 "[ ]" 3
150 1 27 SER QB 1 64 GLY H 3.880 . 3.880 3.664 3.664 3.664 . 0 0 "[ ]" 3
151 1 62 GLY QA 1 64 GLY H 4.620 . 4.620 4.074 4.074 4.074 . 0 0 "[ ]" 3
152 1 27 SER QB 1 65 ASN H 5.040 . 5.040 4.611 4.611 4.611 . 0 0 "[ ]" 3
153 1 46 ASN QB 1 65 ASN H 3.550 . 3.550 3.553 3.553 3.553 0.003 1 0 "[ ]" 3
154 1 65 ASN H 1 65 ASN HB2 2.730 . 2.730 2.347 2.347 2.347 . 0 0 "[ ]" 3
155 1 73 LYS QB 1 75 GLY H 3.260 . 3.260 2.759 2.759 2.759 . 0 0 "[ ]" 3
156 1 39 GLN HA 1 76 SER H 3.550 . 3.550 2.823 2.823 2.823 . 0 0 "[ ]" 3
157 1 37 GLY QA 1 76 SER H 3.000 . 3.000 2.770 2.770 2.770 . 0 0 "[ ]" 3
158 1 75 GLY QA 1 76 SER H 2.500 . 2.500 2.507 2.507 2.507 0.007 1 0 "[ ]" 3
159 1 36 ASN HB2 1 76 SER H 5.500 . 5.500 4.601 4.601 4.601 . 0 0 "[ ]" 3
160 1 73 LYS QB 1 76 SER H 3.260 . 3.260 2.042 2.042 2.042 . 0 0 "[ ]" 3
161 1 76 SER QB 1 77 SER H 2.730 . 2.730 2.665 2.665 2.665 . 0 0 "[ ]" 3
162 1 17 PHE QE 1 78 THR H 3.880 . 3.880 2.673 2.673 2.673 . 0 0 "[ ]" 3
163 1 78 THR H 1 78 THR HA 3.000 . 3.000 2.947 2.947 2.947 . 0 0 "[ ]" 3
164 1 76 SER QB 1 78 THR H 2.500 . 2.500 2.092 2.092 2.092 . 0 0 "[ ]" 3
165 1 77 SER HA 1 79 THR H 5.040 . 5.040 4.602 4.602 4.602 . 0 0 "[ ]" 3
166 1 78 THR HA 1 79 THR H 2.500 . 2.500 2.058 2.058 2.058 . 0 0 "[ ]" 3
167 1 77 SER QB 1 79 THR H 4.230 . 4.230 4.199 4.199 4.199 . 0 0 "[ ]" 3
168 1 78 THR MG 1 79 THR H 2.730 . 2.730 2.399 2.399 2.399 . 0 0 "[ ]" 3
169 1 17 PHE QE 1 73 LYS H 5.500 . 5.500 3.590 3.590 3.590 . 0 0 "[ ]" 3
170 1 39 GLN HA 1 73 LYS H 5.500 . 5.500 4.630 4.630 4.630 . 0 0 "[ ]" 3
171 1 71 VAL HA 1 73 LYS H 5.040 . 5.040 4.624 4.624 4.624 . 0 0 "[ ]" 3
172 1 72 MET QG 1 73 LYS H 5.500 . 5.500 4.177 4.177 4.177 . 0 0 "[ ]" 3
173 1 73 LYS H 1 73 LYS QB 2.500 . 2.500 2.056 2.056 2.056 . 0 0 "[ ]" 3
174 1 72 MET HA 1 74 ASN H 5.040 . 5.040 3.664 3.664 3.664 . 0 0 "[ ]" 3
175 1 39 GLN HA 1 74 ASN H 5.040 . 5.040 4.228 4.228 4.228 . 0 0 "[ ]" 3
176 1 72 MET QG 1 74 ASN H 3.880 . 3.880 3.215 3.215 3.215 . 0 0 "[ ]" 3
177 1 73 LYS QB 1 74 ASN H 2.730 . 2.730 2.525 2.525 2.525 . 0 0 "[ ]" 3
178 1 21 TYR QE 1 69 VAL HB 4.230 . 4.230 3.746 3.746 3.746 . 0 0 "[ ]" 3
179 1 7 ALA MB 1 21 TYR QE 2.500 . 2.500 1.886 1.886 1.886 0.014 1 0 "[ ]" 3
180 1 19 VAL MG1 1 21 TYR QE 2.730 . 2.730 1.878 1.878 1.878 0.022 1 0 "[ ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 52
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.011
_Distance_constraint_stats_list.Viol_max 0.009
_Distance_constraint_stats_list.Viol_rms 0.0013
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0038
_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 6 THR 0.000 0.000 . 0 "[ ]"
1 8 THR 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 13 TRP 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 GLY 0.000 0.000 . 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 ASN 0.000 0.000 . 0 "[ ]"
1 19 VAL 0.000 0.000 . 0 "[ ]"
1 20 THR 0.000 0.000 . 0 "[ ]"
1 21 TYR 0.000 0.000 . 0 "[ ]"
1 22 SER 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.001 0.001 1 0 "[ ]"
1 31 VAL 0.009 0.009 1 0 "[ ]"
1 32 ASN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 40 THR 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 45 TRP 0.000 0.000 . 0 "[ ]"
1 48 ASN 0.000 0.000 . 0 "[ ]"
1 50 THR 0.002 0.002 1 0 "[ ]"
1 56 ARG 0.000 0.000 . 0 "[ ]"
1 57 THR 0.002 0.002 1 0 "[ ]"
1 58 VAL 0.009 0.009 1 0 "[ ]"
1 59 THR 0.000 0.000 . 0 "[ ]"
1 65 ASN 0.001 0.001 1 0 "[ ]"
1 67 PHE 0.000 0.000 . 0 "[ ]"
1 68 GLY 0.000 0.000 . 0 "[ ]"
1 69 VAL 0.000 0.000 . 0 "[ ]"
1 70 THR 0.000 0.000 . 0 "[ ]"
1 71 VAL 0.000 0.000 . 0 "[ ]"
1 72 MET 0.000 0.000 . 0 "[ ]"
1 73 LYS 0.000 0.000 . 0 "[ ]"
1 81 ALA 0.000 0.000 . 0 "[ ]"
1 83 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 6 THR H 1 22 SER O 2.300 . 2.500 2.024 2.024 2.024 . 0 0 "[ ]" 4
2 1 6 THR N 1 22 SER O 3.300 2.500 3.500 2.828 2.828 2.828 . 0 0 "[ ]" 4
3 1 13 TRP H 1 16 GLY O 2.300 . 2.500 2.263 2.263 2.263 . 0 0 "[ ]" 4
4 1 13 TRP N 1 16 GLY O 3.300 2.500 3.500 3.040 3.040 3.040 . 0 0 "[ ]" 4
5 1 17 PHE H 1 71 VAL O 2.300 . 2.500 2.486 2.486 2.486 . 0 0 "[ ]" 4
6 1 17 PHE N 1 71 VAL O 3.300 2.500 3.500 3.272 3.272 3.272 . 0 0 "[ ]" 4
7 1 11 GLU O 1 18 ASN H 2.300 . 2.500 2.235 2.235 2.235 . 0 0 "[ ]" 4
8 1 11 GLU O 1 18 ASN N 3.300 2.500 3.500 2.908 2.908 2.908 . 0 0 "[ ]" 4
9 1 19 VAL H 1 69 VAL O 2.300 . 2.500 2.087 2.087 2.087 . 0 0 "[ ]" 4
10 1 19 VAL N 1 69 VAL O 3.300 2.500 3.500 2.887 2.887 2.887 . 0 0 "[ ]" 4
11 1 8 THR O 1 20 THR H 2.300 . 2.500 2.107 2.107 2.107 . 0 0 "[ ]" 4
12 1 8 THR O 1 20 THR N 3.300 2.500 3.500 2.934 2.934 2.934 . 0 0 "[ ]" 4
13 1 21 TYR H 1 67 PHE O 2.300 . 2.500 2.206 2.206 2.206 . 0 0 "[ ]" 4
14 1 21 TYR N 1 67 PHE O 3.300 2.500 3.500 2.869 2.869 2.869 . 0 0 "[ ]" 4
15 1 6 THR O 1 22 SER H 2.300 . 2.500 2.123 2.123 2.123 . 0 0 "[ ]" 4
16 1 6 THR O 1 22 SER N 3.300 2.500 3.500 2.799 2.799 2.799 . 0 0 "[ ]" 4
17 1 23 VAL H 1 65 ASN O 2.300 . 2.500 2.501 2.501 2.501 0.001 1 0 "[ ]" 4
18 1 23 VAL N 1 65 ASN O 3.300 2.500 3.500 3.272 3.272 3.272 . 0 0 "[ ]" 4
19 1 32 ASN H 1 83 THR O 2.300 . 2.500 2.078 2.078 2.078 . 0 0 "[ ]" 4
20 1 32 ASN N 1 83 THR O 3.300 2.500 3.500 2.868 2.868 2.868 . 0 0 "[ ]" 4
21 1 33 LEU H 1 56 ARG O 2.300 . 2.500 2.088 2.088 2.088 . 0 0 "[ ]" 4
22 1 33 LEU N 1 56 ARG O 3.300 2.500 3.500 2.911 2.911 2.911 . 0 0 "[ ]" 4
23 1 34 ALA H 1 81 ALA O 2.300 . 2.500 2.078 2.078 2.078 . 0 0 "[ ]" 4
24 1 34 ALA N 1 81 ALA O 3.300 2.500 3.500 2.856 2.856 2.856 . 0 0 "[ ]" 4
25 1 45 TRP H 1 68 GLY O 2.300 . 2.500 2.351 2.351 2.351 . 0 0 "[ ]" 4
26 1 45 TRP N 1 68 GLY O 3.300 2.500 3.500 2.943 2.943 2.943 . 0 0 "[ ]" 4
27 1 48 ASN H 1 59 THR O 2.300 . 2.500 2.102 2.102 2.102 . 0 0 "[ ]" 4
28 1 48 ASN N 1 59 THR O 3.300 2.500 3.500 2.862 2.862 2.862 . 0 0 "[ ]" 4
29 1 50 THR H 1 57 THR O 2.300 . 2.500 2.502 2.502 2.502 0.002 1 0 "[ ]" 4
30 1 50 THR N 1 57 THR O 3.300 2.500 3.500 3.370 3.370 3.370 . 0 0 "[ ]" 4
31 1 33 LEU O 1 56 ARG H 2.300 . 2.500 2.085 2.085 2.085 . 0 0 "[ ]" 4
32 1 33 LEU O 1 56 ARG N 3.300 2.500 3.500 3.047 3.047 3.047 . 0 0 "[ ]" 4
33 1 50 THR O 1 57 THR H 2.300 . 2.500 2.107 2.107 2.107 . 0 0 "[ ]" 4
34 1 50 THR O 1 57 THR N 3.300 2.500 3.500 2.792 2.792 2.792 . 0 0 "[ ]" 4
35 1 31 VAL O 1 58 VAL H 2.300 . 2.500 2.509 2.509 2.509 0.009 1 0 "[ ]" 4
36 1 31 VAL O 1 58 VAL N 3.300 2.500 3.500 3.258 3.258 3.258 . 0 0 "[ ]" 4
37 1 21 TYR O 1 67 PHE H 2.300 . 2.500 2.102 2.102 2.102 . 0 0 "[ ]" 4
38 1 21 TYR O 1 67 PHE N 3.300 2.500 3.500 2.848 2.848 2.848 . 0 0 "[ ]" 4
39 1 45 TRP O 1 68 GLY H 2.300 . 2.500 2.299 2.299 2.299 . 0 0 "[ ]" 4
40 1 45 TRP O 1 68 GLY N 3.300 2.500 3.500 3.233 3.233 3.233 . 0 0 "[ ]" 4
41 1 19 VAL O 1 69 VAL H 2.300 . 2.500 2.213 2.213 2.213 . 0 0 "[ ]" 4
42 1 19 VAL O 1 69 VAL N 3.300 2.500 3.500 3.024 3.024 3.024 . 0 0 "[ ]" 4
43 1 43 ALA O 1 70 THR H 2.300 . 2.500 2.118 2.118 2.118 . 0 0 "[ ]" 4
44 1 43 ALA O 1 70 THR N 3.300 2.500 3.500 2.944 2.944 2.944 . 0 0 "[ ]" 4
45 1 17 PHE O 1 71 VAL H 2.300 . 2.500 2.053 2.053 2.053 . 0 0 "[ ]" 4
46 1 17 PHE O 1 71 VAL N 3.300 2.500 3.500 2.877 2.877 2.877 . 0 0 "[ ]" 4
47 1 40 THR O 1 72 MET H 2.300 . 2.500 2.090 2.090 2.090 . 0 0 "[ ]" 4
48 1 40 THR O 1 72 MET N 3.300 2.500 3.500 3.061 3.061 3.061 . 0 0 "[ ]" 4
49 1 15 ASP O 1 73 LYS H 2.300 . 2.500 2.302 2.302 2.302 . 0 0 "[ ]" 4
50 1 15 ASP O 1 73 LYS N 3.300 2.500 3.500 2.940 2.940 2.940 . 0 0 "[ ]" 4
51 1 32 ASN O 1 83 THR H 2.300 . 2.500 2.471 2.471 2.471 . 0 0 "[ ]" 4
52 1 32 ASN O 1 83 THR N 3.300 2.500 3.500 3.382 3.382 3.382 . 0 0 "[ ]" 4
stop_
save_
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