NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377846 |
1ghj   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ghj
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 501
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 0.627
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0108
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0330
_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 ILE 0.000 0.000 . 0 "[ ]"
1 3 ASP 0.000 0.000 . 0 "[ ]"
1 4 ILE 0.000 0.000 . 0 "[ ]"
1 5 LYS 0.000 0.000 . 0 "[ ]"
1 6 ALA 0.000 0.000 . 0 "[ ]"
1 7 PRO 0.000 0.000 . 0 "[ ]"
1 8 THR 0.000 0.000 . 0 "[ ]"
1 9 PHE 0.000 0.000 . 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 SER 0.043 0.043 1 0 "[ ]"
1 13 ILE 0.000 0.000 . 0 "[ ]"
1 14 ALA 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 1 0 "[ ]"
1 16 GLY 0.000 0.000 1 0 "[ ]"
1 17 THR 0.001 0.001 1 0 "[ ]"
1 18 VAL 0.000 0.000 1 0 "[ ]"
1 19 ALA 0.000 0.000 . 0 "[ ]"
1 20 THR 0.002 0.002 1 0 "[ ]"
1 21 TRP 0.215 0.172 1 0 "[ ]"
1 22 HIS 0.001 0.001 1 0 "[ ]"
1 23 LYS 0.000 0.000 . 0 "[ ]"
1 24 LYS 0.019 0.019 1 0 "[ ]"
1 25 PRO 0.019 0.019 1 0 "[ ]"
1 26 GLY 0.000 0.000 . 0 "[ ]"
1 27 GLU 0.000 0.000 . 0 "[ ]"
1 28 ALA 0.000 0.000 . 0 "[ ]"
1 29 VAL 0.000 0.000 . 0 "[ ]"
1 30 LYS 0.000 0.000 . 0 "[ ]"
1 31 ARG 0.044 0.044 1 0 "[ ]"
1 32 ASP 0.000 0.000 . 0 "[ ]"
1 33 GLU 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.040 0.040 1 0 "[ ]"
1 35 ILE 0.001 0.001 1 0 "[ ]"
1 36 VAL 0.000 0.000 . 0 "[ ]"
1 37 ASP 0.002 0.002 1 0 "[ ]"
1 38 ILE 0.002 0.002 1 0 "[ ]"
1 39 GLU 0.001 0.001 1 0 "[ ]"
1 40 THR 0.000 0.000 . 0 "[ ]"
1 41 ASP 0.043 0.043 1 0 "[ ]"
1 42 LYS 0.000 0.000 . 0 "[ ]"
1 43 VAL 0.000 0.000 . 0 "[ ]"
1 44 VAL 0.000 0.000 . 0 "[ ]"
1 45 MET 0.002 0.002 1 0 "[ ]"
1 46 GLU 0.000 0.000 . 0 "[ ]"
1 47 VAL 0.000 0.000 . 0 "[ ]"
1 48 LEU 0.000 0.000 . 0 "[ ]"
1 49 ALA 0.000 0.000 . 0 "[ ]"
1 50 GLU 0.000 0.000 . 0 "[ ]"
1 51 ALA 0.000 0.000 . 0 "[ ]"
1 52 ASP 0.101 0.101 1 0 "[ ]"
1 53 GLY 0.101 0.101 1 0 "[ ]"
1 54 VAL 0.000 0.000 . 0 "[ ]"
1 55 ILE 0.012 0.012 1 0 "[ ]"
1 56 ALA 0.000 0.000 . 0 "[ ]"
1 57 GLU 0.000 0.000 . 0 "[ ]"
1 58 ILE 0.000 0.000 . 0 "[ ]"
1 59 VAL 0.000 0.000 . 0 "[ ]"
1 60 LYS 0.000 0.000 . 0 "[ ]"
1 61 ASN 0.000 0.000 . 0 "[ ]"
1 62 GLU 0.010 0.006 1 0 "[ ]"
1 63 GLY 0.000 0.000 . 0 "[ ]"
1 64 ASP 0.099 0.099 1 0 "[ ]"
1 65 THR 0.099 0.099 1 0 "[ ]"
1 66 VAL 0.000 0.000 . 0 "[ ]"
1 67 LEU 0.000 0.000 . 0 "[ ]"
1 68 SER 0.000 0.000 . 0 "[ ]"
1 69 GLY 0.000 0.000 . 0 "[ ]"
1 70 GLU 0.000 0.000 . 0 "[ ]"
1 71 LEU 0.000 0.000 . 0 "[ ]"
1 72 LEU 0.000 0.000 . 0 "[ ]"
1 73 GLY 0.000 0.000 . 0 "[ ]"
1 74 LYS 0.000 0.000 . 0 "[ ]"
1 75 LEU 0.000 0.000 . 0 "[ ]"
1 76 THR 0.000 0.000 . 0 "[ ]"
1 77 GLU 0.000 0.000 . 0 "[ ]"
1 78 GLY 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 ILE HA 1 2 ILE QG 3.300 . 3.900 2.628 2.628 2.628 . 0 0 "[ ]" 1
2 1 2 ILE H 1 2 ILE MD 3.300 . 4.800 3.983 3.983 3.983 . 0 0 "[ ]" 1
3 1 2 ILE H 1 2 ILE QG 3.300 . 4.300 2.506 2.506 2.506 . 0 0 "[ ]" 1
4 1 2 ILE H 1 74 LYS QB 5.000 . 6.000 4.716 4.716 4.716 . 0 0 "[ ]" 1
5 1 3 ASP HA 1 74 LYS HA 2.700 . 2.700 2.574 2.574 2.574 . 0 0 "[ ]" 1
6 1 3 ASP HA 1 75 LEU H 3.300 . 3.300 3.266 3.266 3.266 . 0 0 "[ ]" 1
7 1 2 ILE HA 1 3 ASP H 2.700 . 2.700 2.201 2.201 2.201 . 0 0 "[ ]" 1
8 1 3 ASP H 1 3 ASP HB3 2.700 . 2.700 2.621 2.621 2.621 . 0 0 "[ ]" 1
9 1 3 ASP H 1 3 ASP HB2 3.300 . 3.300 2.511 2.511 2.511 . 0 0 "[ ]" 1
10 1 3 ASP HA 1 4 ILE H 3.300 . 3.300 2.224 2.224 2.224 . 0 0 "[ ]" 1
11 1 3 ASP HB3 1 4 ILE H 5.000 . 5.000 4.034 4.034 4.034 . 0 0 "[ ]" 1
12 1 4 ILE H 1 4 ILE HB 3.300 . 3.300 2.659 2.659 2.659 . 0 0 "[ ]" 1
13 1 4 ILE H 1 73 GLY H 5.000 . 5.000 3.762 3.762 3.762 . 0 0 "[ ]" 1
14 1 4 ILE H 1 74 LYS HA 3.300 . 3.300 2.582 2.582 2.582 . 0 0 "[ ]" 1
15 1 5 LYS HA 1 5 LYS QG 3.300 . 3.900 3.257 3.257 3.257 . 0 0 "[ ]" 1
16 1 5 LYS HA 1 71 LEU HA 2.700 . 2.700 2.578 2.578 2.578 . 0 0 "[ ]" 1
17 1 4 ILE HA 1 5 LYS H 2.700 . 2.700 2.205 2.205 2.205 . 0 0 "[ ]" 1
18 1 6 ALA HA 1 7 PRO HD3 2.700 . 2.700 1.957 1.957 1.957 . 0 0 "[ ]" 1
19 1 6 ALA HA 1 7 PRO HD2 2.700 . 2.700 2.567 2.567 2.567 . 0 0 "[ ]" 1
20 1 5 LYS HA 1 6 ALA H 2.700 . 2.700 2.492 2.492 2.492 . 0 0 "[ ]" 1
21 1 6 ALA H 1 6 ALA MB 2.700 . 3.800 2.110 2.110 2.110 . 0 0 "[ ]" 1
22 1 6 ALA H 1 70 GLU H 3.300 . 3.300 2.975 2.975 2.975 . 0 0 "[ ]" 1
23 1 6 ALA MB 1 7 PRO HD3 3.300 . 4.800 2.943 2.943 2.943 . 0 0 "[ ]" 1
24 1 6 ALA MB 1 7 PRO HD2 3.300 . 4.800 2.086 2.086 2.086 . 0 0 "[ ]" 1
25 1 8 THR HA 1 8 THR MG 2.700 . 3.800 2.411 2.411 2.411 . 0 0 "[ ]" 1
26 1 7 PRO HA 1 8 THR H 2.700 . 2.700 2.396 2.396 2.396 . 0 0 "[ ]" 1
27 1 7 PRO QB 1 8 THR H 5.000 . 6.000 2.771 2.771 2.771 . 0 0 "[ ]" 1
28 1 7 PRO QG 1 8 THR H 5.000 . 6.000 4.440 4.440 4.440 . 0 0 "[ ]" 1
29 1 8 THR H 1 8 THR HB 3.300 . 3.300 2.476 2.476 2.476 . 0 0 "[ ]" 1
30 1 9 PHE HA 1 10 PRO HD3 3.300 . 3.300 1.913 1.913 1.913 . 0 0 "[ ]" 1
31 1 9 PHE HA 1 10 PRO HD2 3.300 . 3.300 2.458 2.458 2.458 . 0 0 "[ ]" 1
32 1 9 PHE QB 1 13 ILE HB 2.700 . 3.700 2.475 2.475 2.475 . 0 0 "[ ]" 1
33 1 9 PHE QB 1 13 ILE MG 3.300 . 5.800 2.723 2.723 2.723 . 0 0 "[ ]" 1
34 1 6 ALA MB 1 9 PHE QD 3.300 . 6.800 4.449 4.449 4.449 . 0 0 "[ ]" 1
35 1 9 PHE QD 1 68 SER HA 5.000 . 7.000 2.779 2.779 2.779 . 0 0 "[ ]" 1
36 1 9 PHE QD 1 68 SER HB3 5.000 . 7.000 3.672 3.672 3.672 . 0 0 "[ ]" 1
37 1 9 PHE QD 1 68 SER HB2 5.000 . 7.000 2.024 2.024 2.024 . 0 0 "[ ]" 1
38 1 8 THR HA 1 9 PHE QD 5.000 . 7.000 3.944 3.944 3.944 . 0 0 "[ ]" 1
39 1 8 THR HB 1 9 PHE QD 5.000 . 7.000 6.227 6.227 6.227 . 0 0 "[ ]" 1
40 1 8 THR MG 1 9 PHE QD 5.000 . 8.500 4.511 4.511 4.511 . 0 0 "[ ]" 1
41 1 9 PHE HA 1 9 PHE QD 2.700 . 3.700 2.690 2.690 2.690 . 0 0 "[ ]" 1
42 1 6 ALA MB 1 9 PHE QE 3.300 . 6.800 2.867 2.867 2.867 . 0 0 "[ ]" 1
43 1 9 PHE H 1 68 SER HA 5.000 . 5.000 3.403 3.403 3.403 . 0 0 "[ ]" 1
44 1 8 THR MG 1 9 PHE H 5.000 . 6.500 2.758 2.758 2.758 . 0 0 "[ ]" 1
45 1 9 PHE H 1 9 PHE QD 3.300 . 5.300 2.363 2.363 2.363 . 0 0 "[ ]" 1
46 1 11 GLU HA 1 11 GLU QG 3.300 . 3.900 2.168 2.168 2.168 . 0 0 "[ ]" 1
47 1 10 PRO HA 1 11 GLU H 3.300 . 3.300 2.829 2.829 2.829 . 0 0 "[ ]" 1
48 1 11 GLU H 1 11 GLU QB 2.700 . 3.300 2.196 2.196 2.196 . 0 0 "[ ]" 1
49 1 11 GLU H 1 12 SER H 3.300 . 3.300 2.620 2.620 2.620 . 0 0 "[ ]" 1
50 1 11 GLU QB 1 12 SER H 3.300 . 4.300 2.264 2.264 2.264 . 0 0 "[ ]" 1
51 1 11 GLU QG 1 12 SER H 5.000 . 6.000 4.008 4.008 4.008 . 0 0 "[ ]" 1
52 1 12 SER H 1 12 SER HA 2.700 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1
53 1 12 SER H 1 12 SER HB3 3.300 . 3.300 2.802 2.802 2.802 . 0 0 "[ ]" 1
54 1 12 SER H 1 12 SER HB2 3.300 . 3.300 2.381 2.381 2.381 . 0 0 "[ ]" 1
55 1 12 SER H 1 12 SER QB 2.900 . 2.900 2.258 2.258 2.258 . 0 0 "[ ]" 1
56 1 13 ILE H 1 13 ILE HB 2.700 . 2.700 2.615 2.615 2.615 . 0 0 "[ ]" 1
57 1 13 ILE H 1 13 ILE MD 5.000 . 6.500 3.603 3.603 3.603 . 0 0 "[ ]" 1
58 1 13 ILE H 1 13 ILE QG 3.300 . 4.300 2.298 2.298 2.298 . 0 0 "[ ]" 1
59 1 13 ILE HA 1 14 ALA H 2.700 . 2.700 2.300 2.300 2.300 . 0 0 "[ ]" 1
60 1 13 ILE H 1 14 ALA H 5.000 . 5.000 4.581 4.581 4.581 . 0 0 "[ ]" 1
61 1 14 ALA H 1 14 ALA MB 2.700 . 3.800 2.534 2.534 2.534 . 0 0 "[ ]" 1
62 1 14 ALA H 1 15 ASP H 2.700 . 2.700 2.093 2.093 2.093 . 0 0 "[ ]" 1
63 1 15 ASP HA 1 15 ASP HB3 2.700 . 2.700 2.329 2.329 2.329 . 0 0 "[ ]" 1
64 1 15 ASP HA 1 15 ASP HB2 2.700 . 2.700 2.640 2.640 2.640 . 0 0 "[ ]" 1
65 1 13 ILE HA 1 15 ASP H 5.000 . 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1
66 1 13 ILE MG 1 15 ASP H 3.300 . 4.800 1.865 1.865 1.865 . 0 0 "[ ]" 1
67 1 14 ALA HA 1 15 ASP H 3.300 . 3.300 3.188 3.188 3.188 . 0 0 "[ ]" 1
68 1 14 ALA MB 1 15 ASP H 3.300 . 4.800 3.423 3.423 3.423 . 0 0 "[ ]" 1
69 1 9 PHE QD 1 15 ASP H 3.300 . 5.300 4.085 4.085 4.085 . 0 0 "[ ]" 1
70 1 15 ASP HB3 1 16 GLY H 3.300 . 3.300 3.300 3.300 3.300 0.000 1 0 "[ ]" 1
71 1 15 ASP HB2 1 16 GLY H 3.300 . 3.300 1.916 1.916 1.916 . 0 0 "[ ]" 1
72 1 15 ASP QB 1 16 GLY H 2.900 . 2.900 1.904 1.904 1.904 . 0 0 "[ ]" 1
73 1 16 GLY H 1 66 VAL QG 5.000 . 8.400 2.727 2.727 2.727 . 0 0 "[ ]" 1
74 1 9 PHE QD 1 16 GLY H 3.300 . 5.300 5.017 5.017 5.017 . 0 0 "[ ]" 1
75 1 9 PHE QE 1 16 GLY H 5.000 . 7.000 3.988 3.988 3.988 . 0 0 "[ ]" 1
76 1 17 THR HA 1 17 THR MG 2.700 . 3.800 2.361 2.361 2.361 . 0 0 "[ ]" 1
77 1 17 THR HA 1 18 VAL MG2 3.300 . 4.800 3.595 3.595 3.595 . 0 0 "[ ]" 1
78 1 17 THR HA 1 65 THR HA 2.700 . 2.700 2.285 2.285 2.285 . 0 0 "[ ]" 1
79 1 17 THR HA 1 65 THR MG 5.000 . 6.500 3.872 3.872 3.872 . 0 0 "[ ]" 1
80 1 16 GLY QA 1 17 THR H 3.300 . 4.300 2.314 2.314 2.314 . 0 0 "[ ]" 1
81 1 17 THR H 1 17 THR HB 3.300 . 3.300 2.873 2.873 2.873 . 0 0 "[ ]" 1
82 1 18 VAL HA 1 18 VAL MG2 2.700 . 3.800 2.441 2.441 2.441 . 0 0 "[ ]" 1
83 1 18 VAL HA 1 18 VAL MG1 2.700 . 3.800 2.346 2.346 2.346 . 0 0 "[ ]" 1
84 1 17 THR HA 1 18 VAL H 2.700 . 2.700 2.195 2.195 2.195 . 0 0 "[ ]" 1
85 1 17 THR HB 1 18 VAL H 5.000 . 5.000 4.254 4.254 4.254 . 0 0 "[ ]" 1
86 1 17 THR MG 1 18 VAL H 3.300 . 4.800 2.453 2.453 2.453 . 0 0 "[ ]" 1
87 1 18 VAL H 1 18 VAL HB 2.700 . 2.700 2.700 2.700 2.700 0.000 1 0 "[ ]" 1
88 1 18 VAL H 1 18 VAL MG2 2.700 . 4.200 1.865 1.865 1.865 . 0 0 "[ ]" 1
89 1 18 VAL H 1 64 ASP H 5.000 . 5.000 3.523 3.523 3.523 . 0 0 "[ ]" 1
90 1 18 VAL H 1 65 THR HA 5.000 . 5.000 3.684 3.684 3.684 . 0 0 "[ ]" 1
91 1 18 VAL HA 1 19 ALA H 2.700 . 2.700 2.395 2.395 2.395 . 0 0 "[ ]" 1
92 1 19 ALA H 1 19 ALA MB 2.700 . 3.800 2.368 2.368 2.368 . 0 0 "[ ]" 1
93 1 19 ALA H 1 20 THR H 3.300 . 3.300 2.733 2.733 2.733 . 0 0 "[ ]" 1
94 1 20 THR HA 1 20 THR MG 2.700 . 3.800 2.430 2.430 2.430 . 0 0 "[ ]" 1
95 1 20 THR HB 1 37 ASP HB2 3.300 . 3.300 3.302 3.302 3.302 0.002 1 0 "[ ]" 1
96 1 19 ALA MB 1 20 THR H 2.700 . 4.200 1.868 1.868 1.868 . 0 0 "[ ]" 1
97 1 20 THR H 1 20 THR HB 3.300 . 3.300 2.921 2.921 2.921 . 0 0 "[ ]" 1
98 1 20 THR H 1 37 ASP HB2 5.000 . 5.000 2.523 2.523 2.523 . 0 0 "[ ]" 1
99 1 18 VAL MG2 1 21 TRP HD1 5.000 . 6.500 4.488 4.488 4.488 . 0 0 "[ ]" 1
100 1 18 VAL MG1 1 21 TRP HD1 2.700 . 4.200 2.700 2.700 2.700 . 0 0 "[ ]" 1
101 1 20 THR HA 1 21 TRP HD1 5.000 . 5.000 4.377 4.377 4.377 . 0 0 "[ ]" 1
102 1 21 TRP HB2 1 21 TRP HD1 3.300 . 3.300 2.585 2.585 2.585 . 0 0 "[ ]" 1
103 1 21 TRP HD1 1 36 VAL MG2 3.300 . 4.800 3.703 3.703 3.703 . 0 0 "[ ]" 1
104 1 21 TRP HD1 1 58 ILE QG 5.000 . 6.000 5.052 5.052 5.052 . 0 0 "[ ]" 1
105 1 21 TRP HD1 1 58 ILE MG 3.300 . 4.800 3.762 3.762 3.762 . 0 0 "[ ]" 1
106 1 21 TRP HD1 1 62 GLU HA 5.000 . 5.000 3.271 3.271 3.271 . 0 0 "[ ]" 1
107 1 21 TRP HD1 1 62 GLU QB 5.000 . 6.000 3.827 3.827 3.827 . 0 0 "[ ]" 1
108 1 21 TRP HD1 1 62 GLU HG3 3.300 . 3.300 2.232 2.232 2.232 . 0 0 "[ ]" 1
109 1 21 TRP HD1 1 62 GLU HG2 3.300 . 3.300 2.085 2.085 2.085 . 0 0 "[ ]" 1
110 1 18 VAL HB 1 21 TRP HE1 5.000 . 5.000 4.885 4.885 4.885 . 0 0 "[ ]" 1
111 1 18 VAL MG2 1 21 TRP HE1 5.000 . 6.000 3.360 3.360 3.360 . 0 0 "[ ]" 1
112 1 18 VAL MG1 1 21 TRP HE1 2.700 . 3.700 2.569 2.569 2.569 . 0 0 "[ ]" 1
113 1 21 TRP HE1 1 36 VAL MG2 5.000 . 6.000 3.010 3.010 3.010 . 0 0 "[ ]" 1
114 1 21 TRP HE1 1 58 ILE QG 5.000 . 6.000 4.209 4.209 4.209 . 0 0 "[ ]" 1
115 1 21 TRP HE1 1 58 ILE MG 3.300 . 4.800 2.457 2.457 2.457 . 0 0 "[ ]" 1
116 1 21 TRP HE1 1 62 GLU H 5.000 . 5.000 4.991 4.991 4.991 . 0 0 "[ ]" 1
117 1 21 TRP HA 1 21 TRP HE3 5.000 . 5.000 3.015 3.015 3.015 . 0 0 "[ ]" 1
118 1 21 TRP HB3 1 21 TRP HE3 2.700 . 2.700 2.736 2.736 2.736 0.036 1 0 "[ ]" 1
119 1 21 TRP HE3 1 36 VAL MG2 3.300 . 4.800 3.878 3.878 3.878 . 0 0 "[ ]" 1
120 1 21 TRP HE3 1 58 ILE QG 3.300 . 4.300 3.602 3.602 3.602 . 0 0 "[ ]" 1
121 1 21 TRP HE3 1 58 ILE MG 5.000 . 6.500 4.711 4.711 4.711 . 0 0 "[ ]" 1
122 1 20 THR HA 1 21 TRP H 2.700 . 2.700 2.219 2.219 2.219 . 0 0 "[ ]" 1
123 1 20 THR MG 1 21 TRP H 3.300 . 4.800 2.524 2.524 2.524 . 0 0 "[ ]" 1
124 1 21 TRP H 1 21 TRP HB3 3.300 . 3.300 3.472 3.472 3.472 0.172 1 0 "[ ]" 1
125 1 21 TRP H 1 21 TRP HB2 2.700 . 2.700 2.175 2.175 2.175 . 0 0 "[ ]" 1
126 1 21 TRP H 1 21 TRP HD1 5.000 . 5.000 3.249 3.249 3.249 . 0 0 "[ ]" 1
127 1 21 TRP H 1 62 GLU HG3 5.000 . 5.000 3.208 3.208 3.208 . 0 0 "[ ]" 1
128 1 21 TRP H 1 62 GLU HG2 5.000 . 5.000 1.867 1.867 1.867 . 0 0 "[ ]" 1
129 1 21 TRP H 1 62 GLU QG 4.100 . 4.100 1.855 1.855 1.855 . 0 0 "[ ]" 1
130 1 18 VAL MG1 1 21 TRP HZ2 5.000 . 6.000 4.372 4.372 4.372 . 0 0 "[ ]" 1
131 1 21 TRP HZ2 1 36 VAL MG2 5.000 . 6.000 2.907 2.907 2.907 . 0 0 "[ ]" 1
132 1 21 TRP HZ2 1 58 ILE HA 5.000 . 5.000 4.325 4.325 4.325 . 0 0 "[ ]" 1
133 1 21 TRP HZ2 1 58 ILE HB 5.000 . 5.000 4.935 4.935 4.935 . 0 0 "[ ]" 1
134 1 21 TRP HZ2 1 58 ILE MD 5.000 . 6.500 2.353 2.353 2.353 . 0 0 "[ ]" 1
135 1 21 TRP HZ2 1 58 ILE HG13 5.000 . 5.000 3.522 3.522 3.522 . 0 0 "[ ]" 1
136 1 21 TRP HZ2 1 58 ILE HG12 5.000 . 5.000 4.871 4.871 4.871 . 0 0 "[ ]" 1
137 1 21 TRP HZ2 1 58 ILE MG 2.700 . 4.200 2.248 2.248 2.248 . 0 0 "[ ]" 1
138 1 21 TRP HZ2 1 72 LEU HB3 2.700 . 2.700 2.674 2.674 2.674 . 0 0 "[ ]" 1
139 1 21 TRP HZ2 1 72 LEU HB2 3.300 . 3.300 3.296 3.296 3.296 . 0 0 "[ ]" 1
140 1 20 THR HB 1 22 HIS HD2 5.000 . 5.000 4.644 4.644 4.644 . 0 0 "[ ]" 1
141 1 20 THR MG 1 22 HIS HD2 3.300 . 4.800 3.775 3.775 3.775 . 0 0 "[ ]" 1
142 1 22 HIS HD2 1 34 LEU QD 3.300 . 6.700 2.709 2.709 2.709 . 0 0 "[ ]" 1
143 1 20 THR HB 1 22 HIS HE1 5.000 . 5.000 4.841 4.841 4.841 . 0 0 "[ ]" 1
144 1 20 THR MG 1 22 HIS HE1 5.000 . 6.500 4.784 4.784 4.784 . 0 0 "[ ]" 1
145 1 21 TRP HA 1 22 HIS HE1 5.000 . 5.000 4.286 4.286 4.286 . 0 0 "[ ]" 1
146 1 22 HIS HB2 1 22 HIS HE1 5.000 . 5.000 4.829 4.829 4.829 . 0 0 "[ ]" 1
147 1 22 HIS HE1 1 34 LEU QB 5.000 . 6.000 4.699 4.699 4.699 . 0 0 "[ ]" 1
148 1 22 HIS HE1 1 34 LEU QD 3.300 . 6.700 2.468 2.468 2.468 . 0 0 "[ ]" 1
149 1 22 HIS HE1 1 34 LEU HG 3.300 . 3.300 2.873 2.873 2.873 . 0 0 "[ ]" 1
150 1 22 HIS HE1 1 35 ILE HA 5.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1
151 1 22 HIS HE1 1 36 VAL HA 3.300 . 3.300 2.179 2.179 2.179 . 0 0 "[ ]" 1
152 1 22 HIS HE1 1 36 VAL HB 5.000 . 5.000 4.551 4.551 4.551 . 0 0 "[ ]" 1
153 1 22 HIS HE1 1 36 VAL MG2 5.000 . 6.500 3.828 3.828 3.828 . 0 0 "[ ]" 1
154 1 21 TRP HA 1 22 HIS H 3.300 . 3.300 2.381 2.381 2.381 . 0 0 "[ ]" 1
155 1 22 HIS H 1 22 HIS HB2 3.300 . 3.300 3.096 3.096 3.096 . 0 0 "[ ]" 1
156 1 22 HIS H 1 22 HIS HE1 5.000 . 5.000 3.409 3.409 3.409 . 0 0 "[ ]" 1
157 1 22 HIS H 1 23 LYS H 3.300 . 3.300 3.173 3.173 3.173 . 0 0 "[ ]" 1
158 1 22 HIS H 1 36 VAL HA 5.000 . 5.000 3.206 3.206 3.206 . 0 0 "[ ]" 1
159 1 21 TRP HB3 1 23 LYS H 5.000 . 5.000 4.280 4.280 4.280 . 0 0 "[ ]" 1
160 1 22 HIS HA 1 23 LYS H 5.000 . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 1
161 1 22 HIS HB2 1 23 LYS H 5.000 . 5.000 2.150 2.150 2.150 . 0 0 "[ ]" 1
162 1 23 LYS H 1 23 LYS QB 3.300 . 3.900 2.309 2.309 2.309 . 0 0 "[ ]" 1
163 1 23 LYS HA 1 24 LYS H 2.700 . 2.700 2.685 2.685 2.685 . 0 0 "[ ]" 1
164 1 23 LYS QB 1 24 LYS H 3.300 . 4.300 1.958 1.958 1.958 . 0 0 "[ ]" 1
165 1 24 LYS H 1 27 GLU QB 3.300 . 4.300 3.660 3.660 3.660 . 0 0 "[ ]" 1
166 1 24 LYS H 1 27 GLU QG 2.700 . 3.700 2.741 2.741 2.741 . 0 0 "[ ]" 1
167 1 25 PRO HA 1 55 ILE HB 2.700 . 2.700 1.901 1.901 1.901 . 0 0 "[ ]" 1
168 1 25 PRO HA 1 55 ILE QG 3.300 . 4.300 2.846 2.846 2.846 . 0 0 "[ ]" 1
169 1 25 PRO HA 1 55 ILE MG 2.700 . 4.200 2.220 2.220 2.220 . 0 0 "[ ]" 1
170 1 24 LYS HA 1 25 PRO HD3 2.700 . 2.700 2.085 2.085 2.085 . 0 0 "[ ]" 1
171 1 24 LYS HA 1 25 PRO HD2 2.700 . 2.700 2.719 2.719 2.719 0.019 1 0 "[ ]" 1
172 1 25 PRO HD3 1 58 ILE QG 3.300 . 4.300 2.469 2.469 2.469 . 0 0 "[ ]" 1
173 1 25 PRO HD2 1 58 ILE QG 3.300 . 4.300 3.796 3.796 3.796 . 0 0 "[ ]" 1
174 1 25 PRO HA 1 26 GLY H 2.700 . 2.700 2.217 2.217 2.217 . 0 0 "[ ]" 1
175 1 25 PRO QB 1 26 GLY H 3.300 . 4.300 3.478 3.478 3.478 . 0 0 "[ ]" 1
176 1 26 GLY H 1 27 GLU H 2.700 . 2.700 1.885 1.885 1.885 . 0 0 "[ ]" 1
177 1 26 GLY H 1 55 ILE HB 3.300 . 3.300 1.952 1.952 1.952 . 0 0 "[ ]" 1
178 1 26 GLY H 1 55 ILE MG 3.300 . 4.800 3.502 3.502 3.502 . 0 0 "[ ]" 1
179 1 26 GLY HA3 1 27 GLU H 5.000 . 5.000 3.397 3.397 3.397 . 0 0 "[ ]" 1
180 1 26 GLY HA2 1 27 GLU H 5.000 . 5.000 3.176 3.176 3.176 . 0 0 "[ ]" 1
181 1 27 GLU H 1 27 GLU QB 3.300 . 3.900 2.589 2.589 2.589 . 0 0 "[ ]" 1
182 1 27 GLU H 1 27 GLU QG 3.300 . 4.300 2.760 2.760 2.760 . 0 0 "[ ]" 1
183 1 27 GLU HA 1 28 ALA H 2.700 . 2.700 2.551 2.551 2.551 . 0 0 "[ ]" 1
184 1 27 GLU QB 1 28 ALA H 2.700 . 3.700 2.258 2.258 2.258 . 0 0 "[ ]" 1
185 1 27 GLU HG3 1 28 ALA H 5.000 . 5.000 4.950 4.950 4.950 . 0 0 "[ ]" 1
186 1 27 GLU HG2 1 28 ALA H 5.000 . 5.000 4.506 4.506 4.506 . 0 0 "[ ]" 1
187 1 28 ALA H 1 28 ALA MB 2.700 . 3.800 2.302 2.302 2.302 . 0 0 "[ ]" 1
188 1 28 ALA HA 1 29 VAL H 2.700 . 2.700 2.222 2.222 2.222 . 0 0 "[ ]" 1
189 1 28 ALA MB 1 29 VAL H 3.300 . 4.800 3.037 3.037 3.037 . 0 0 "[ ]" 1
190 1 29 VAL H 1 29 VAL QG 2.700 . 5.400 2.318 2.318 2.318 . 0 0 "[ ]" 1
191 1 29 VAL H 1 53 GLY H 3.300 . 3.300 3.178 3.178 3.178 . 0 0 "[ ]" 1
192 1 29 VAL HA 1 30 LYS H 3.300 . 3.300 2.475 2.475 2.475 . 0 0 "[ ]" 1
193 1 29 VAL QG 1 30 LYS H 2.700 . 6.100 1.994 1.994 1.994 . 0 0 "[ ]" 1
194 1 30 LYS H 1 30 LYS QB 2.700 . 3.300 2.638 2.638 2.638 . 0 0 "[ ]" 1
195 1 30 LYS H 1 33 GLU HB3 3.300 . 3.300 2.630 2.630 2.630 . 0 0 "[ ]" 1
196 1 30 LYS H 1 33 GLU HB2 3.300 . 3.300 3.286 3.286 3.286 . 0 0 "[ ]" 1
197 1 31 ARG HA 1 31 ARG QG 2.700 . 3.300 2.212 2.212 2.212 . 0 0 "[ ]" 1
198 1 31 ARG QB 1 31 ARG QD 3.300 . 5.300 1.892 1.892 1.892 . 0 0 "[ ]" 1
199 1 30 LYS HA 1 31 ARG H 2.700 . 2.700 2.198 2.198 2.198 . 0 0 "[ ]" 1
200 1 31 ARG H 1 31 ARG HA 2.700 . 2.700 2.744 2.744 2.744 0.044 1 0 "[ ]" 1
201 1 31 ARG H 1 31 ARG QB 2.700 . 3.300 2.259 2.259 2.259 . 0 0 "[ ]" 1
202 1 31 ARG H 1 52 ASP HA 5.000 . 5.000 2.938 2.938 2.938 . 0 0 "[ ]" 1
203 1 31 ARG H 1 52 ASP HB2 5.000 . 5.000 2.628 2.628 2.628 . 0 0 "[ ]" 1
204 1 31 ARG H 1 52 ASP H 3.300 . 3.300 2.994 2.994 2.994 . 0 0 "[ ]" 1
205 1 32 ASP HA 1 32 ASP HB2 2.700 . 2.700 2.588 2.588 2.588 . 0 0 "[ ]" 1
206 1 31 ARG HA 1 32 ASP H 2.700 . 2.700 2.262 2.262 2.262 . 0 0 "[ ]" 1
207 1 31 ARG QB 1 32 ASP H 5.000 . 6.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
208 1 31 ARG QG 1 32 ASP H 5.000 . 6.000 2.130 2.130 2.130 . 0 0 "[ ]" 1
209 1 32 ASP H 1 32 ASP HA 2.700 . 2.700 2.351 2.351 2.351 . 0 0 "[ ]" 1
210 1 32 ASP H 1 33 GLU H 2.700 . 2.700 2.579 2.579 2.579 . 0 0 "[ ]" 1
211 1 32 ASP H 1 49 ALA MB 5.000 . 6.500 3.234 3.234 3.234 . 0 0 "[ ]" 1
212 1 32 ASP HB3 1 33 GLU H 5.000 . 5.000 4.160 4.160 4.160 . 0 0 "[ ]" 1
213 1 33 GLU H 1 33 GLU HB3 3.300 . 3.300 2.821 2.821 2.821 . 0 0 "[ ]" 1
214 1 33 GLU H 1 33 GLU HB2 3.300 . 3.300 3.104 3.104 3.104 . 0 0 "[ ]" 1
215 1 33 GLU H 1 33 GLU QB 2.900 . 2.900 2.618 2.618 2.618 . 0 0 "[ ]" 1
216 1 33 GLU H 1 49 ALA MB 3.300 . 4.800 2.947 2.947 2.947 . 0 0 "[ ]" 1
217 1 34 LEU HB3 1 34 LEU QD 2.700 . 6.100 2.324 2.324 2.324 . 0 0 "[ ]" 1
218 1 34 LEU HB2 1 34 LEU QD 2.700 . 6.100 2.068 2.068 2.068 . 0 0 "[ ]" 1
219 1 33 GLU HA 1 34 LEU H 2.700 . 2.700 2.196 2.196 2.196 . 0 0 "[ ]" 1
220 1 33 GLU QB 1 34 LEU H 5.000 . 6.000 3.906 3.906 3.906 . 0 0 "[ ]" 1
221 1 34 LEU H 1 34 LEU HA 2.700 . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1
222 1 34 LEU H 1 34 LEU HB3 2.700 . 2.700 2.700 2.700 2.700 0.000 1 0 "[ ]" 1
223 1 34 LEU H 1 34 LEU HB2 2.700 . 2.700 2.476 2.476 2.476 . 0 0 "[ ]" 1
224 1 34 LEU H 1 34 LEU HG 5.000 . 5.000 4.525 4.525 4.525 . 0 0 "[ ]" 1
225 1 34 LEU HA 1 35 ILE H 2.700 . 2.700 2.388 2.388 2.388 . 0 0 "[ ]" 1
226 1 35 ILE H 1 36 VAL H 2.700 . 2.700 1.923 1.923 1.923 . 0 0 "[ ]" 1
227 1 35 ILE H 1 48 LEU HA 3.300 . 3.300 2.940 2.940 2.940 . 0 0 "[ ]" 1
228 1 21 TRP HA 1 36 VAL HA 3.300 . 3.300 2.796 2.796 2.796 . 0 0 "[ ]" 1
229 1 36 VAL HA 1 36 VAL HB 2.700 . 2.700 2.476 2.476 2.476 . 0 0 "[ ]" 1
230 1 36 VAL HA 1 36 VAL MG1 3.300 . 4.400 3.198 3.198 3.198 . 0 0 "[ ]" 1
231 1 36 VAL HA 1 36 VAL MG2 2.700 . 3.800 2.309 2.309 2.309 . 0 0 "[ ]" 1
232 1 22 HIS HE1 1 36 VAL H 5.000 . 5.000 3.254 3.254 3.254 . 0 0 "[ ]" 1
233 1 34 LEU HA 1 36 VAL H 5.000 . 5.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
234 1 35 ILE HA 1 36 VAL H 5.000 . 5.000 3.561 3.561 3.561 . 0 0 "[ ]" 1
235 1 35 ILE HB 1 36 VAL H 2.700 . 2.700 2.614 2.614 2.614 . 0 0 "[ ]" 1
236 1 36 VAL H 1 36 VAL MG1 3.300 . 4.800 2.417 2.417 2.417 . 0 0 "[ ]" 1
237 1 36 VAL H 1 46 GLU QB 5.000 . 6.000 5.233 5.233 5.233 . 0 0 "[ ]" 1
238 1 36 VAL H 1 47 VAL HB 2.700 . 2.700 2.393 2.393 2.393 . 0 0 "[ ]" 1
239 1 36 VAL MG2 1 37 ASP HA 5.000 . 6.500 3.962 3.962 3.962 . 0 0 "[ ]" 1
240 1 37 ASP HA 1 46 GLU HA 2.700 . 2.700 2.189 2.189 2.189 . 0 0 "[ ]" 1
241 1 19 ALA MB 1 37 ASP HB2 5.000 . 6.500 1.960 1.960 1.960 . 0 0 "[ ]" 1
242 1 19 ALA MB 1 37 ASP HB3 5.000 . 6.500 1.989 1.989 1.989 . 0 0 "[ ]" 1
243 1 20 THR H 1 37 ASP H 5.000 . 5.000 2.667 2.667 2.667 . 0 0 "[ ]" 1
244 1 22 HIS HE1 1 37 ASP H 5.000 . 5.000 2.201 2.201 2.201 . 0 0 "[ ]" 1
245 1 36 VAL HA 1 37 ASP H 2.700 . 2.700 2.221 2.221 2.221 . 0 0 "[ ]" 1
246 1 36 VAL MG1 1 37 ASP H 5.000 . 6.500 3.847 3.847 3.847 . 0 0 "[ ]" 1
247 1 36 VAL MG2 1 37 ASP H 3.300 . 4.800 2.528 2.528 2.528 . 0 0 "[ ]" 1
248 1 18 VAL HA 1 38 ILE HA 3.300 . 3.300 2.851 2.851 2.851 . 0 0 "[ ]" 1
249 1 37 ASP HA 1 38 ILE H 2.700 . 2.700 2.376 2.376 2.376 . 0 0 "[ ]" 1
250 1 37 ASP HB2 1 38 ILE H 5.000 . 5.000 4.003 4.003 4.003 . 0 0 "[ ]" 1
251 1 37 ASP HB3 1 38 ILE H 5.000 . 5.000 2.698 2.698 2.698 . 0 0 "[ ]" 1
252 1 38 ILE H 1 38 ILE HB 3.300 . 3.300 2.616 2.616 2.616 . 0 0 "[ ]" 1
253 1 38 ILE H 1 46 GLU HA 5.000 . 5.000 3.097 3.097 3.097 . 0 0 "[ ]" 1
254 1 17 THR H 1 39 GLU H 3.300 . 3.300 3.301 3.301 3.301 0.001 1 0 "[ ]" 1
255 1 18 VAL HA 1 39 GLU H 3.300 . 3.300 3.300 3.300 3.300 . 0 0 "[ ]" 1
256 1 19 ALA MB 1 39 GLU H 5.000 . 6.500 3.387 3.387 3.387 . 0 0 "[ ]" 1
257 1 38 ILE HA 1 39 GLU H 2.700 . 2.700 2.314 2.314 2.314 . 0 0 "[ ]" 1
258 1 39 GLU HA 1 40 THR H 3.300 . 3.300 2.242 2.242 2.242 . 0 0 "[ ]" 1
259 1 39 GLU QG 1 40 THR H 5.000 . 6.000 2.794 2.794 2.794 . 0 0 "[ ]" 1
260 1 40 THR H 1 43 VAL H 3.300 . 3.300 3.026 3.026 3.026 . 0 0 "[ ]" 1
261 1 40 THR H 1 44 VAL HA 3.300 . 3.300 3.298 3.298 3.298 . 0 0 "[ ]" 1
262 1 40 THR HA 1 41 ASP H 3.300 . 3.300 2.629 2.629 2.629 . 0 0 "[ ]" 1
263 1 41 ASP H 1 41 ASP HA 2.700 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1
264 1 41 ASP H 1 41 ASP HB3 3.300 . 3.300 2.849 2.849 2.849 . 0 0 "[ ]" 1
265 1 41 ASP H 1 41 ASP HB2 3.300 . 3.300 2.344 2.344 2.344 . 0 0 "[ ]" 1
266 1 41 ASP H 1 42 LYS H 3.300 . 3.300 3.046 3.046 3.046 . 0 0 "[ ]" 1
267 1 41 ASP HA 1 42 LYS H 5.000 . 5.000 3.577 3.577 3.577 . 0 0 "[ ]" 1
268 1 41 ASP HB3 1 42 LYS H 5.000 . 5.000 2.364 2.364 2.364 . 0 0 "[ ]" 1
269 1 41 ASP HB2 1 42 LYS H 5.000 . 5.000 3.659 3.659 3.659 . 0 0 "[ ]" 1
270 1 42 LYS H 1 42 LYS HB2 3.300 . 3.300 2.843 2.843 2.843 . 0 0 "[ ]" 1
271 1 42 LYS H 1 43 VAL H 2.700 . 2.700 2.080 2.080 2.080 . 0 0 "[ ]" 1
272 1 42 LYS HA 1 43 VAL H 5.000 . 5.000 2.990 2.990 2.990 . 0 0 "[ ]" 1
273 1 42 LYS HB2 1 43 VAL H 5.000 . 5.000 4.072 4.072 4.072 . 0 0 "[ ]" 1
274 1 43 VAL H 1 43 VAL HB 3.300 . 3.300 2.854 2.854 2.854 . 0 0 "[ ]" 1
275 1 43 VAL H 1 43 VAL MG2 3.300 . 4.800 2.817 2.817 2.817 . 0 0 "[ ]" 1
276 1 44 VAL HA 1 44 VAL QG 2.700 . 4.300 2.012 2.012 2.012 . 0 0 "[ ]" 1
277 1 43 VAL HA 1 44 VAL H 2.700 . 2.700 2.207 2.207 2.207 . 0 0 "[ ]" 1
278 1 44 VAL H 1 44 VAL HB 3.300 . 3.300 2.445 2.445 2.445 . 0 0 "[ ]" 1
279 1 38 ILE H 1 45 MET H 3.300 . 3.300 3.302 3.302 3.302 0.002 1 0 "[ ]" 1
280 1 44 VAL MG1 1 45 MET H 5.000 . 6.500 2.671 2.671 2.671 . 0 0 "[ ]" 1
281 1 44 VAL MG2 1 45 MET H 5.000 . 6.500 4.004 4.004 4.004 . 0 0 "[ ]" 1
282 1 44 VAL QG 1 45 MET H 5.200 . 5.200 2.634 2.634 2.634 . 0 0 "[ ]" 1
283 1 45 MET H 1 45 MET HB2 2.700 . 2.700 2.405 2.405 2.405 . 0 0 "[ ]" 1
284 1 45 MET H 1 45 MET QG 3.300 . 4.300 2.904 2.904 2.904 . 0 0 "[ ]" 1
285 1 45 MET HA 1 46 GLU H 5.000 . 5.000 2.621 2.621 2.621 . 0 0 "[ ]" 1
286 1 46 GLU H 1 46 GLU QB 3.300 . 3.900 2.869 2.869 2.869 . 0 0 "[ ]" 1
287 1 36 VAL MG1 1 47 VAL HB 2.700 . 4.200 1.714 1.714 1.714 . 0 0 "[ ]" 1
288 1 36 VAL MG2 1 47 VAL HB 3.300 . 4.800 3.905 3.905 3.905 . 0 0 "[ ]" 1
289 1 36 VAL H 1 47 VAL H 3.300 . 3.300 3.207 3.207 3.207 . 0 0 "[ ]" 1
290 1 37 ASP HA 1 47 VAL H 3.300 . 3.300 2.768 2.768 2.768 . 0 0 "[ ]" 1
291 1 46 GLU HA 1 47 VAL H 5.000 . 5.000 2.291 2.291 2.291 . 0 0 "[ ]" 1
292 1 47 VAL H 1 47 VAL QG 3.300 . 6.000 2.601 2.601 2.601 . 0 0 "[ ]" 1
293 1 47 VAL HA 1 48 LEU H 2.700 . 2.700 2.238 2.238 2.238 . 0 0 "[ ]" 1
294 1 47 VAL QG 1 48 LEU H 3.300 . 6.700 3.192 3.192 3.192 . 0 0 "[ ]" 1
295 1 48 LEU H 1 48 LEU HB3 3.300 . 3.300 3.183 3.183 3.183 . 0 0 "[ ]" 1
296 1 48 LEU H 1 48 LEU HB2 3.300 . 3.300 2.268 2.268 2.268 . 0 0 "[ ]" 1
297 1 33 GLU H 1 49 ALA H 3.300 . 3.300 2.656 2.656 2.656 . 0 0 "[ ]" 1
298 1 48 LEU HA 1 49 ALA H 2.700 . 2.700 2.454 2.454 2.454 . 0 0 "[ ]" 1
299 1 48 LEU QB 1 49 ALA H 3.300 . 4.300 2.802 2.802 2.802 . 0 0 "[ ]" 1
300 1 49 ALA H 1 49 ALA MB 2.700 . 3.800 2.262 2.262 2.262 . 0 0 "[ ]" 1
301 1 49 ALA HA 1 50 GLU H 2.700 . 2.700 2.253 2.253 2.253 . 0 0 "[ ]" 1
302 1 49 ALA MB 1 50 GLU H 3.300 . 4.800 2.954 2.954 2.954 . 0 0 "[ ]" 1
303 1 50 GLU H 1 50 GLU HB3 3.300 . 3.300 3.274 3.274 3.274 . 0 0 "[ ]" 1
304 1 50 GLU H 1 50 GLU HB2 3.300 . 3.300 2.238 2.238 2.238 . 0 0 "[ ]" 1
305 1 50 GLU H 1 50 GLU QB 2.900 . 2.900 2.202 2.202 2.202 . 0 0 "[ ]" 1
306 1 50 GLU H 1 50 GLU HG3 5.000 . 5.000 4.172 4.172 4.172 . 0 0 "[ ]" 1
307 1 50 GLU H 1 50 GLU HG2 5.000 . 5.000 4.018 4.018 4.018 . 0 0 "[ ]" 1
308 1 50 GLU H 1 50 GLU QG 4.100 . 4.100 3.644 3.644 3.644 . 0 0 "[ ]" 1
309 1 50 GLU H 1 51 ALA H 2.700 . 2.700 2.564 2.564 2.564 . 0 0 "[ ]" 1
310 1 31 ARG HA 1 51 ALA HA 5.000 . 5.000 3.221 3.221 3.221 . 0 0 "[ ]" 1
311 1 31 ARG HA 1 51 ALA H 5.000 . 5.000 2.864 2.864 2.864 . 0 0 "[ ]" 1
312 1 49 ALA MB 1 51 ALA H 2.700 . 4.200 2.552 2.552 2.552 . 0 0 "[ ]" 1
313 1 50 GLU HA 1 51 ALA H 3.300 . 3.300 3.145 3.145 3.145 . 0 0 "[ ]" 1
314 1 50 GLU HB3 1 51 ALA H 5.000 . 5.000 4.016 4.016 4.016 . 0 0 "[ ]" 1
315 1 50 GLU HB2 1 51 ALA H 5.000 . 5.000 4.075 4.075 4.075 . 0 0 "[ ]" 1
316 1 50 GLU QB 1 51 ALA H 4.100 . 4.100 3.603 3.603 3.603 . 0 0 "[ ]" 1
317 1 51 ALA H 1 51 ALA MB 2.700 . 3.800 2.968 2.968 2.968 . 0 0 "[ ]" 1
318 1 51 ALA H 1 75 LEU QD 5.000 . 8.400 3.869 3.869 3.869 . 0 0 "[ ]" 1
319 1 31 ARG HA 1 52 ASP H 5.000 . 5.000 3.925 3.925 3.925 . 0 0 "[ ]" 1
320 1 31 ARG HB3 1 52 ASP H 5.000 . 5.000 4.097 4.097 4.097 . 0 0 "[ ]" 1
321 1 31 ARG HB2 1 52 ASP H 5.000 . 5.000 2.468 2.468 2.468 . 0 0 "[ ]" 1
322 1 31 ARG QB 1 52 ASP H 4.100 . 4.100 2.449 2.449 2.449 . 0 0 "[ ]" 1
323 1 51 ALA HA 1 52 ASP H 2.700 . 2.700 2.277 2.277 2.277 . 0 0 "[ ]" 1
324 1 51 ALA MB 1 52 ASP H 2.700 . 4.200 2.872 2.872 2.872 . 0 0 "[ ]" 1
325 1 51 ALA H 1 52 ASP H 5.000 . 5.000 4.162 4.162 4.162 . 0 0 "[ ]" 1
326 1 52 ASP H 1 52 ASP HB2 3.300 . 3.300 2.960 2.960 2.960 . 0 0 "[ ]" 1
327 1 52 ASP H 1 52 ASP HB3 2.700 . 2.700 2.213 2.213 2.213 . 0 0 "[ ]" 1
328 1 29 VAL QG 1 53 GLY H 3.300 . 6.700 3.728 3.728 3.728 . 0 0 "[ ]" 1
329 1 52 ASP HA 1 53 GLY H 2.700 . 2.700 2.487 2.487 2.487 . 0 0 "[ ]" 1
330 1 52 ASP HB2 1 53 GLY H 3.300 . 3.300 3.401 3.401 3.401 0.101 1 0 "[ ]" 1
331 1 52 ASP HB3 1 53 GLY H 5.000 . 5.000 3.797 3.797 3.797 . 0 0 "[ ]" 1
332 1 54 VAL HA 1 54 VAL MG2 2.700 . 3.800 2.162 2.162 2.162 . 0 0 "[ ]" 1
333 1 54 VAL HA 1 54 VAL MG1 2.700 . 3.800 2.465 2.465 2.465 . 0 0 "[ ]" 1
334 1 54 VAL H 1 54 VAL HB 2.700 . 2.700 2.675 2.675 2.675 . 0 0 "[ ]" 1
335 1 54 VAL H 1 54 VAL MG2 3.300 . 4.800 3.148 3.148 3.148 . 0 0 "[ ]" 1
336 1 54 VAL H 1 54 VAL MG1 3.300 . 4.800 3.827 3.827 3.827 . 0 0 "[ ]" 1
337 1 55 ILE HA 1 55 ILE MD 2.700 . 4.200 2.111 2.111 2.111 . 0 0 "[ ]" 1
338 1 55 ILE HA 1 55 ILE MG 2.700 . 3.800 2.291 2.291 2.291 . 0 0 "[ ]" 1
339 1 54 VAL HA 1 55 ILE H 2.700 . 2.700 2.198 2.198 2.198 . 0 0 "[ ]" 1
340 1 54 VAL HB 1 55 ILE H 5.000 . 5.000 4.310 4.310 4.310 . 0 0 "[ ]" 1
341 1 54 VAL MG2 1 55 ILE H 3.300 . 4.800 3.915 3.915 3.915 . 0 0 "[ ]" 1
342 1 55 ILE H 1 55 ILE HB 3.300 . 3.300 2.623 2.623 2.623 . 0 0 "[ ]" 1
343 1 55 ILE H 1 55 ILE HG13 3.300 . 3.300 3.312 3.312 3.312 0.012 1 0 "[ ]" 1
344 1 55 ILE H 1 55 ILE HG12 3.300 . 3.300 1.857 1.857 1.857 . 0 0 "[ ]" 1
345 1 55 ILE HA 1 56 ALA H 2.700 . 2.700 2.429 2.429 2.429 . 0 0 "[ ]" 1
346 1 55 ILE MG 1 56 ALA H 3.300 . 4.800 1.870 1.870 1.870 . 0 0 "[ ]" 1
347 1 56 ALA H 1 56 ALA MB 2.700 . 3.800 2.313 2.313 2.313 . 0 0 "[ ]" 1
348 1 56 ALA H 1 57 GLU H 2.700 . 2.700 2.440 2.440 2.440 . 0 0 "[ ]" 1
349 1 56 ALA H 1 75 LEU HA 3.300 . 3.300 3.277 3.277 3.277 . 0 0 "[ ]" 1
350 1 55 ILE HA 1 57 GLU H 5.000 . 5.000 4.799 4.799 4.799 . 0 0 "[ ]" 1
351 1 55 ILE MG 1 57 GLU H 3.300 . 4.800 2.584 2.584 2.584 . 0 0 "[ ]" 1
352 1 56 ALA HA 1 57 GLU H 5.000 . 5.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
353 1 56 ALA MB 1 57 GLU H 2.700 . 4.200 2.200 2.200 2.200 . 0 0 "[ ]" 1
354 1 57 GLU H 1 57 GLU QB 3.300 . 4.400 2.978 2.978 2.978 . 0 0 "[ ]" 1
355 1 57 GLU H 1 74 LYS QB 5.000 . 6.000 3.959 3.959 3.959 . 0 0 "[ ]" 1
356 1 58 ILE HA 1 58 ILE MG 2.700 . 3.800 2.346 2.346 2.346 . 0 0 "[ ]" 1
357 1 58 ILE HG13 1 58 ILE MG 3.300 . 4.800 2.262 2.262 2.262 . 0 0 "[ ]" 1
358 1 58 ILE HG12 1 58 ILE MG 3.300 . 4.800 3.186 3.186 3.186 . 0 0 "[ ]" 1
359 1 57 GLU HA 1 58 ILE H 2.700 . 2.700 2.297 2.297 2.297 . 0 0 "[ ]" 1
360 1 57 GLU H 1 58 ILE H 5.000 . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 1
361 1 58 ILE H 1 58 ILE HB 2.700 . 2.700 2.557 2.557 2.557 . 0 0 "[ ]" 1
362 1 58 ILE H 1 58 ILE HG13 5.000 . 5.000 4.034 4.034 4.034 . 0 0 "[ ]" 1
363 1 58 ILE H 1 58 ILE HG12 5.000 . 5.000 2.612 2.612 2.612 . 0 0 "[ ]" 1
364 1 58 ILE HA 1 59 VAL H 2.700 . 2.700 2.211 2.211 2.211 . 0 0 "[ ]" 1
365 1 58 ILE MG 1 59 VAL H 3.300 . 4.800 2.613 2.613 2.613 . 0 0 "[ ]" 1
366 1 59 VAL H 1 59 VAL HB 2.700 . 2.700 2.562 2.562 2.562 . 0 0 "[ ]" 1
367 1 59 VAL H 1 59 VAL MG2 3.300 . 4.800 2.246 2.246 2.246 . 0 0 "[ ]" 1
368 1 59 VAL H 1 60 LYS H 2.700 . 2.700 2.257 2.257 2.257 . 0 0 "[ ]" 1
369 1 59 VAL H 1 73 GLY HA3 5.000 . 5.000 4.181 4.181 4.181 . 0 0 "[ ]" 1
370 1 59 VAL H 1 73 GLY HA2 5.000 . 5.000 3.497 3.497 3.497 . 0 0 "[ ]" 1
371 1 59 VAL H 1 73 GLY QA 3.900 . 3.900 3.329 3.329 3.329 . 0 0 "[ ]" 1
372 1 58 ILE HA 1 60 LYS H 5.000 . 5.000 3.956 3.956 3.956 . 0 0 "[ ]" 1
373 1 58 ILE MG 1 60 LYS H 3.300 . 4.800 2.404 2.404 2.404 . 0 0 "[ ]" 1
374 1 59 VAL HA 1 60 LYS H 5.000 . 5.000 3.540 3.540 3.540 . 0 0 "[ ]" 1
375 1 59 VAL HB 1 60 LYS H 3.300 . 3.300 2.688 2.688 2.688 . 0 0 "[ ]" 1
376 1 59 VAL MG1 1 60 LYS H 5.000 . 6.500 3.647 3.647 3.647 . 0 0 "[ ]" 1
377 1 59 VAL MG2 1 60 LYS H 5.000 . 6.500 3.766 3.766 3.766 . 0 0 "[ ]" 1
378 1 60 LYS H 1 60 LYS HB3 3.300 . 3.300 3.208 3.208 3.208 . 0 0 "[ ]" 1
379 1 60 LYS H 1 60 LYS HB2 3.300 . 3.300 2.232 2.232 2.232 . 0 0 "[ ]" 1
380 1 58 ILE MG 1 61 ASN QD 5.000 . 7.500 4.556 4.556 4.556 . 0 0 "[ ]" 1
381 1 58 ILE MG 1 61 ASN H 5.000 . 6.500 4.567 4.567 4.567 . 0 0 "[ ]" 1
382 1 60 LYS HA 1 61 ASN H 2.700 . 2.700 2.289 2.289 2.289 . 0 0 "[ ]" 1
383 1 60 LYS QB 1 61 ASN H 3.300 . 4.300 3.183 3.183 3.183 . 0 0 "[ ]" 1
384 1 61 ASN H 1 61 ASN HB2 2.700 . 2.700 2.354 2.354 2.354 . 0 0 "[ ]" 1
385 1 61 ASN H 1 61 ASN HD21 5.000 . 5.000 2.730 2.730 2.730 . 0 0 "[ ]" 1
386 1 61 ASN H 1 61 ASN HD22 5.000 . 5.000 4.236 4.236 4.236 . 0 0 "[ ]" 1
387 1 61 ASN H 1 61 ASN QD 4.100 . 4.100 2.698 2.698 2.698 . 0 0 "[ ]" 1
388 1 61 ASN H 1 64 ASP HB3 3.300 . 3.300 2.781 2.781 2.781 . 0 0 "[ ]" 1
389 1 61 ASN H 1 64 ASP HB2 5.000 . 5.000 3.101 3.101 3.101 . 0 0 "[ ]" 1
390 1 18 VAL MG1 1 62 GLU HA 2.700 . 4.200 2.335 2.335 2.335 . 0 0 "[ ]" 1
391 1 62 GLU HA 1 62 GLU QG 3.300 . 3.900 2.563 2.563 2.563 . 0 0 "[ ]" 1
392 1 21 TRP HD1 1 62 GLU H 3.300 . 3.300 3.306 3.306 3.306 0.006 1 0 "[ ]" 1
393 1 58 ILE MG 1 62 GLU H 5.000 . 6.500 5.246 5.246 5.246 . 0 0 "[ ]" 1
394 1 61 ASN HA 1 62 GLU H 2.700 . 2.700 2.571 2.571 2.571 . 0 0 "[ ]" 1
395 1 61 ASN HB3 1 62 GLU H 2.700 . 2.700 2.197 2.197 2.197 . 0 0 "[ ]" 1
396 1 61 ASN HB2 1 62 GLU H 5.000 . 5.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
397 1 62 GLU H 1 62 GLU QB 2.700 . 3.300 2.601 2.601 2.601 . 0 0 "[ ]" 1
398 1 62 GLU H 1 62 GLU HG3 3.300 . 3.300 1.840 1.840 1.840 . 0 0 "[ ]" 1
399 1 62 GLU H 1 62 GLU HG2 3.300 . 3.300 3.304 3.304 3.304 0.004 1 0 "[ ]" 1
400 1 62 GLU H 1 62 GLU QG 2.900 . 2.900 1.831 1.831 1.831 . 0 0 "[ ]" 1
401 1 62 GLU QG 1 63 GLY QA 5.000 . 7.000 5.308 5.308 5.308 . 0 0 "[ ]" 1
402 1 17 THR MG 1 63 GLY QA 2.700 . 5.200 2.700 2.700 2.700 . 0 0 "[ ]" 1
403 1 17 THR MG 1 63 GLY H 3.300 . 4.800 3.552 3.552 3.552 . 0 0 "[ ]" 1
404 1 18 VAL HB 1 63 GLY H 5.000 . 5.000 2.610 2.610 2.610 . 0 0 "[ ]" 1
405 1 18 VAL MG2 1 63 GLY H 5.000 . 6.500 4.192 4.192 4.192 . 0 0 "[ ]" 1
406 1 18 VAL MG1 1 63 GLY H 3.300 . 4.800 3.439 3.439 3.439 . 0 0 "[ ]" 1
407 1 18 VAL H 1 63 GLY H 5.000 . 5.000 4.497 4.497 4.497 . 0 0 "[ ]" 1
408 1 62 GLU HA 1 63 GLY H 2.700 . 2.700 2.311 2.311 2.311 . 0 0 "[ ]" 1
409 1 63 GLY H 1 64 ASP H 2.700 . 2.700 2.574 2.574 2.574 . 0 0 "[ ]" 1
410 1 17 THR MG 1 64 ASP H 5.000 . 6.500 3.184 3.184 3.184 . 0 0 "[ ]" 1
411 1 18 VAL HB 1 64 ASP H 3.300 . 3.300 2.518 2.518 2.518 . 0 0 "[ ]" 1
412 1 62 GLU HA 1 64 ASP H 3.300 . 3.300 3.210 3.210 3.210 . 0 0 "[ ]" 1
413 1 63 GLY HA3 1 64 ASP H 5.000 . 5.000 3.418 3.418 3.418 . 0 0 "[ ]" 1
414 1 63 GLY HA2 1 64 ASP H 5.000 . 5.000 3.150 3.150 3.150 . 0 0 "[ ]" 1
415 1 64 ASP H 1 64 ASP HB3 2.700 . 2.700 2.282 2.282 2.282 . 0 0 "[ ]" 1
416 1 64 ASP H 1 64 ASP HB2 3.300 . 3.300 3.261 3.261 3.261 . 0 0 "[ ]" 1
417 1 65 THR HA 1 65 THR MG 2.700 . 3.800 2.379 2.379 2.379 . 0 0 "[ ]" 1
418 1 64 ASP HA 1 65 THR H 2.700 . 2.700 2.487 2.487 2.487 . 0 0 "[ ]" 1
419 1 64 ASP HB3 1 65 THR H 5.000 . 5.000 3.798 3.798 3.798 . 0 0 "[ ]" 1
420 1 64 ASP HB2 1 65 THR H 3.300 . 3.300 3.399 3.399 3.399 0.099 1 0 "[ ]" 1
421 1 65 THR H 1 65 THR HB 2.700 . 2.700 2.442 2.442 2.442 . 0 0 "[ ]" 1
422 1 65 THR H 1 65 THR MG 3.300 . 4.800 3.776 3.776 3.776 . 0 0 "[ ]" 1
423 1 16 GLY H 1 66 VAL H 3.300 . 3.300 2.952 2.952 2.952 . 0 0 "[ ]" 1
424 1 17 THR HA 1 66 VAL H 3.300 . 3.300 2.892 2.892 2.892 . 0 0 "[ ]" 1
425 1 65 THR HA 1 66 VAL H 2.700 . 2.700 2.255 2.255 2.255 . 0 0 "[ ]" 1
426 1 65 THR MG 1 66 VAL H 2.700 . 4.200 2.030 2.030 2.030 . 0 0 "[ ]" 1
427 1 66 VAL H 1 66 VAL QG 2.700 . 5.400 1.931 1.931 1.931 . 0 0 "[ ]" 1
428 1 66 VAL HA 1 67 LEU H 3.300 . 3.300 2.396 2.396 2.396 . 0 0 "[ ]" 1
429 1 66 VAL HB 1 67 LEU H 3.300 . 3.300 2.632 2.632 2.632 . 0 0 "[ ]" 1
430 1 67 LEU H 1 70 GLU HB3 3.300 . 3.300 2.599 2.599 2.599 . 0 0 "[ ]" 1
431 1 6 ALA MB 1 68 SER HA 3.300 . 4.800 3.098 3.098 3.098 . 0 0 "[ ]" 1
432 1 67 LEU HA 1 68 SER H 3.300 . 3.300 2.552 2.552 2.552 . 0 0 "[ ]" 1
433 1 67 LEU QB 1 68 SER H 5.000 . 6.000 2.395 2.395 2.395 . 0 0 "[ ]" 1
434 1 68 SER H 1 68 SER HB3 3.300 . 3.300 2.540 2.540 2.540 . 0 0 "[ ]" 1
435 1 68 SER H 1 68 SER HB2 3.300 . 3.300 2.581 2.581 2.581 . 0 0 "[ ]" 1
436 1 68 SER H 1 68 SER QB 2.900 . 2.900 2.280 2.280 2.280 . 0 0 "[ ]" 1
437 1 68 SER H 1 69 GLY H 5.000 . 5.000 4.481 4.481 4.481 . 0 0 "[ ]" 1
438 1 9 PHE QD 1 68 SER H 3.300 . 5.300 3.115 3.115 3.115 . 0 0 "[ ]" 1
439 1 6 ALA MB 1 69 GLY QA 5.000 . 7.500 4.064 4.064 4.064 . 0 0 "[ ]" 1
440 1 68 SER HA 1 69 GLY QA 5.000 . 6.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
441 1 6 ALA MB 1 69 GLY H 3.300 . 4.800 2.712 2.712 2.712 . 0 0 "[ ]" 1
442 1 68 SER HA 1 69 GLY H 2.700 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 1
443 1 8 THR HA 1 69 GLY H 5.000 . 5.000 4.048 4.048 4.048 . 0 0 "[ ]" 1
444 1 70 GLU HA 1 70 GLU QG 3.300 . 3.900 2.735 2.735 2.735 . 0 0 "[ ]" 1
445 1 6 ALA MB 1 70 GLU H 2.700 . 4.200 2.654 2.654 2.654 . 0 0 "[ ]" 1
446 1 68 SER HA 1 70 GLU H 5.000 . 5.000 3.670 3.670 3.670 . 0 0 "[ ]" 1
447 1 69 GLY QA 1 70 GLU H 3.300 . 4.300 2.861 2.861 2.861 . 0 0 "[ ]" 1
448 1 69 GLY H 1 70 GLU H 5.000 . 5.000 2.296 2.296 2.296 . 0 0 "[ ]" 1
449 1 70 GLU H 1 70 GLU HB3 2.700 . 2.700 2.448 2.448 2.448 . 0 0 "[ ]" 1
450 1 70 GLU H 1 70 GLU HB2 3.300 . 3.300 2.765 2.765 2.765 . 0 0 "[ ]" 1
451 1 70 GLU HA 1 71 LEU H 2.700 . 2.700 2.191 2.191 2.191 . 0 0 "[ ]" 1
452 1 70 GLU H 1 71 LEU H 5.000 . 5.000 4.474 4.474 4.474 . 0 0 "[ ]" 1
453 1 71 LEU H 1 71 LEU HB3 2.700 . 2.700 2.599 2.599 2.599 . 0 0 "[ ]" 1
454 1 71 LEU H 1 71 LEU HB2 2.700 . 2.700 2.525 2.525 2.525 . 0 0 "[ ]" 1
455 1 71 LEU H 1 71 LEU HG 5.000 . 5.000 4.401 4.401 4.401 . 0 0 "[ ]" 1
456 1 5 LYS HA 1 72 LEU H 2.700 . 2.700 2.039 2.039 2.039 . 0 0 "[ ]" 1
457 1 6 ALA H 1 72 LEU H 5.000 . 5.000 3.974 3.974 3.974 . 0 0 "[ ]" 1
458 1 71 LEU HA 1 72 LEU H 2.700 . 2.700 2.196 2.196 2.196 . 0 0 "[ ]" 1
459 1 72 LEU H 1 72 LEU HB2 3.300 . 3.300 2.687 2.687 2.687 . 0 0 "[ ]" 1
460 1 72 LEU H 1 72 LEU MD1 5.000 . 6.500 3.241 3.241 3.241 . 0 0 "[ ]" 1
461 1 72 LEU H 1 72 LEU MD2 5.000 . 6.500 3.497 3.497 3.497 . 0 0 "[ ]" 1
462 1 72 LEU H 1 72 LEU HG 2.700 . 2.700 2.014 2.014 2.014 . 0 0 "[ ]" 1
463 1 72 LEU H 1 73 GLY H 2.700 . 2.700 2.240 2.240 2.240 . 0 0 "[ ]" 1
464 1 58 ILE HA 1 73 GLY QA 3.300 . 4.300 2.579 2.579 2.579 . 0 0 "[ ]" 1
465 1 4 ILE HB 1 73 GLY H 3.300 . 3.300 3.289 3.289 3.289 . 0 0 "[ ]" 1
466 1 5 LYS HA 1 73 GLY H 5.000 . 5.000 3.928 3.928 3.928 . 0 0 "[ ]" 1
467 1 71 LEU HA 1 73 GLY H 5.000 . 5.000 3.509 3.509 3.509 . 0 0 "[ ]" 1
468 1 72 LEU HA 1 73 GLY H 5.000 . 5.000 3.459 3.459 3.459 . 0 0 "[ ]" 1
469 1 72 LEU HB3 1 73 GLY H 5.000 . 5.000 4.175 4.175 4.175 . 0 0 "[ ]" 1
470 1 72 LEU HB2 1 73 GLY H 3.300 . 3.300 3.074 3.074 3.074 . 0 0 "[ ]" 1
471 1 72 LEU HG 1 73 GLY H 5.000 . 5.000 4.004 4.004 4.004 . 0 0 "[ ]" 1
472 1 57 GLU H 1 74 LYS H 2.700 . 2.700 2.643 2.643 2.643 . 0 0 "[ ]" 1
473 1 58 ILE HA 1 74 LYS H 5.000 . 5.000 4.597 4.597 4.597 . 0 0 "[ ]" 1
474 1 73 GLY HA3 1 74 LYS H 3.300 . 3.300 2.655 2.655 2.655 . 0 0 "[ ]" 1
475 1 73 GLY HA2 1 74 LYS H 3.300 . 3.300 2.567 2.567 2.567 . 0 0 "[ ]" 1
476 1 73 GLY QA 1 74 LYS H 2.900 . 2.900 2.324 2.324 2.324 . 0 0 "[ ]" 1
477 1 73 GLY H 1 74 LYS H 5.000 . 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1
478 1 55 ILE HA 1 75 LEU HA 2.700 . 2.700 2.501 2.501 2.501 . 0 0 "[ ]" 1
479 1 2 ILE H 1 75 LEU H 3.300 . 3.300 2.986 2.986 2.986 . 0 0 "[ ]" 1
480 1 74 LYS HA 1 75 LEU H 2.700 . 2.700 2.256 2.256 2.256 . 0 0 "[ ]" 1
481 1 75 LEU H 1 75 LEU HB3 2.700 . 2.700 2.669 2.669 2.669 . 0 0 "[ ]" 1
482 1 75 LEU H 1 75 LEU HB2 2.700 . 2.700 2.636 2.636 2.636 . 0 0 "[ ]" 1
483 1 76 THR HA 1 76 THR MG 2.700 . 3.800 2.125 2.125 2.125 . 0 0 "[ ]" 1
484 1 54 VAL H 1 76 THR H 3.300 . 3.300 3.259 3.259 3.259 . 0 0 "[ ]" 1
485 1 55 ILE HA 1 76 THR H 3.300 . 3.300 3.134 3.134 3.134 . 0 0 "[ ]" 1
486 1 56 ALA MB 1 76 THR H 5.000 . 6.500 4.092 4.092 4.092 . 0 0 "[ ]" 1
487 1 75 LEU HA 1 76 THR H 2.700 . 2.700 2.282 2.282 2.282 . 0 0 "[ ]" 1
488 1 75 LEU QB 1 76 THR H 3.300 . 4.300 3.529 3.529 3.529 . 0 0 "[ ]" 1
489 1 76 THR H 1 76 THR HB 2.700 . 2.700 2.696 2.696 2.696 . 0 0 "[ ]" 1
490 1 76 THR H 1 76 THR MG 3.300 . 4.800 3.838 3.838 3.838 . 0 0 "[ ]" 1
491 1 77 GLU HA 1 77 GLU HB3 2.700 . 2.700 2.470 2.470 2.470 . 0 0 "[ ]" 1
492 1 77 GLU HA 1 77 GLU QG 2.700 . 3.300 2.307 2.307 2.307 . 0 0 "[ ]" 1
493 1 75 LEU QD 1 77 GLU H 5.000 . 8.400 5.020 5.020 5.020 . 0 0 "[ ]" 1
494 1 76 THR HA 1 77 GLU H 2.700 . 2.700 2.525 2.525 2.525 . 0 0 "[ ]" 1
495 1 76 THR HB 1 77 GLU H 3.300 . 3.300 3.244 3.244 3.244 . 0 0 "[ ]" 1
496 1 76 THR MG 1 77 GLU H 3.300 . 4.800 1.838 1.838 1.838 . 0 0 "[ ]" 1
497 1 77 GLU H 1 77 GLU HB2 3.300 . 3.300 2.551 2.551 2.551 . 0 0 "[ ]" 1
498 1 77 GLU H 1 77 GLU QG 3.300 . 4.300 2.284 2.284 2.284 . 0 0 "[ ]" 1
499 1 77 GLU H 1 78 GLY H 5.000 . 5.000 4.550 4.550 4.550 . 0 0 "[ ]" 1
500 1 77 GLU HB3 1 78 GLY H 3.300 . 3.300 1.971 1.971 1.971 . 0 0 "[ ]" 1
501 1 77 GLU HB2 1 78 GLY H 5.000 . 5.000 3.030 3.030 3.030 . 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 30
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.004
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0041
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 0.000 0.000 . 0 "[ ]"
1 4 ILE 0.000 0.000 . 0 "[ ]"
1 6 ALA 0.000 0.000 . 0 "[ ]"
1 16 GLY 0.000 0.000 . 0 "[ ]"
1 17 THR 0.000 0.000 . 0 "[ ]"
1 18 VAL 0.000 0.000 . 0 "[ ]"
1 19 ALA 0.000 0.000 . 0 "[ ]"
1 35 ILE 0.000 0.000 . 0 "[ ]"
1 36 VAL 0.004 0.004 1 0 "[ ]"
1 37 ASP 0.000 0.000 . 0 "[ ]"
1 38 ILE 0.000 0.000 . 0 "[ ]"
1 39 GLU 0.000 0.000 . 0 "[ ]"
1 45 MET 0.000 0.000 . 0 "[ ]"
1 47 VAL 0.004 0.004 1 0 "[ ]"
1 54 VAL 0.000 0.000 . 0 "[ ]"
1 59 VAL 0.000 0.000 . 0 "[ ]"
1 64 ASP 0.000 0.000 . 0 "[ ]"
1 66 VAL 0.000 0.000 . 0 "[ ]"
1 70 GLU 0.000 0.000 . 0 "[ ]"
1 72 LEU 0.000 0.000 . 0 "[ ]"
1 73 GLY 0.000 0.000 . 0 "[ ]"
1 75 LEU 0.000 0.000 . 0 "[ ]"
1 76 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 4 ILE O 1 72 LEU N 2.900 2.500 3.300 2.963 2.963 2.963 . 0 0 "[ ]" 2
2 1 4 ILE O 1 72 LEU H 1.900 . 2.300 2.104 2.104 2.104 . 0 0 "[ ]" 2
3 1 16 GLY O 1 66 VAL N 2.900 2.500 3.300 3.084 3.084 3.084 . 0 0 "[ ]" 2
4 1 16 GLY O 1 66 VAL H 1.900 . 2.300 2.120 2.120 2.120 . 0 0 "[ ]" 2
5 1 19 ALA N 1 37 ASP O 2.900 2.500 3.300 2.967 2.967 2.967 . 0 0 "[ ]" 2
6 1 19 ALA H 1 37 ASP O 1.900 . 2.300 2.161 2.161 2.161 . 0 0 "[ ]" 2
7 1 35 ILE N 1 47 VAL O 2.900 2.500 3.300 2.811 2.811 2.811 . 0 0 "[ ]" 2
8 1 35 ILE H 1 47 VAL O 1.900 . 2.300 2.110 2.110 2.110 . 0 0 "[ ]" 2
9 1 36 VAL N 1 47 VAL O 2.900 2.500 3.300 3.246 3.246 3.246 . 0 0 "[ ]" 2
10 1 36 VAL H 1 47 VAL O 1.900 . 2.300 2.304 2.304 2.304 0.004 1 0 "[ ]" 2
11 1 36 VAL O 1 47 VAL N 2.900 2.500 3.300 2.777 2.777 2.777 . 0 0 "[ ]" 2
12 1 36 VAL O 1 47 VAL H 1.900 . 2.300 2.099 2.099 2.099 . 0 0 "[ ]" 2
13 1 17 THR O 1 39 GLU N 2.900 2.500 3.300 2.852 2.852 2.852 . 0 0 "[ ]" 2
14 1 17 THR O 1 39 GLU H 1.900 . 2.300 2.115 2.115 2.115 . 0 0 "[ ]" 2
15 1 38 ILE N 1 45 MET O 2.900 2.500 3.300 3.227 3.227 3.227 . 0 0 "[ ]" 2
16 1 38 ILE H 1 45 MET O 1.900 . 2.300 2.250 2.250 2.250 . 0 0 "[ ]" 2
17 1 54 VAL O 1 76 THR N 2.900 2.500 3.300 2.923 2.923 2.923 . 0 0 "[ ]" 2
18 1 54 VAL O 1 76 THR H 1.900 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 2
19 1 38 ILE O 1 45 MET N 2.900 2.500 3.300 3.061 3.061 3.061 . 0 0 "[ ]" 2
20 1 38 ILE O 1 45 MET H 1.900 . 2.300 2.192 2.192 2.192 . 0 0 "[ ]" 2
21 1 4 ILE N 1 73 GLY O 2.900 2.500 3.300 3.048 3.048 3.048 . 0 0 "[ ]" 2
22 1 4 ILE H 1 73 GLY O 1.900 . 2.300 2.147 2.147 2.147 . 0 0 "[ ]" 2
23 1 6 ALA N 1 70 GLU O 2.900 2.500 3.300 3.040 3.040 3.040 . 0 0 "[ ]" 2
24 1 6 ALA H 1 70 GLU O 1.900 . 2.300 2.132 2.132 2.132 . 0 0 "[ ]" 2
25 1 59 VAL N 1 72 LEU O 2.900 2.500 3.300 3.089 3.089 3.089 . 0 0 "[ ]" 2
26 1 59 VAL H 1 72 LEU O 1.900 . 2.300 2.199 2.199 2.199 . 0 0 "[ ]" 2
27 1 18 VAL N 1 64 ASP O 2.900 2.500 3.300 3.063 3.063 3.063 . 0 0 "[ ]" 2
28 1 18 VAL H 1 64 ASP O 1.900 . 2.300 2.286 2.286 2.286 . 0 0 "[ ]" 2
29 1 2 ILE O 1 75 LEU N 2.900 2.500 3.300 3.060 3.060 3.060 . 0 0 "[ ]" 2
30 1 2 ILE O 1 75 LEU H 1.900 . 2.300 2.136 2.136 2.136 . 0 0 "[ ]" 2
stop_
save_
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