NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
397204 |
1sso   |
5910 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sso
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 541
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 1.661
_Distance_constraint_stats_list.Viol_max 0.257
_Distance_constraint_stats_list.Viol_rms 0.0242
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.1278
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.000 0.000 . 0 "[ ]"
1 2 THR 0.000 0.000 . 0 "[ ]"
1 3 VAL 0.000 0.000 . 0 "[ ]"
1 4 LYS 0.000 0.000 . 0 "[ ]"
1 5 PHE 0.300 0.257 1 0 "[ ]"
1 6 LYS 0.245 0.201 1 0 "[ ]"
1 7 TYR 0.000 0.000 . 0 "[ ]"
1 8 LYS 0.000 0.000 . 0 "[ ]"
1 9 GLY 0.000 0.000 . 0 "[ ]"
1 10 GLU 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 LYS 0.219 0.219 1 0 "[ ]"
1 13 GLN 0.000 0.000 . 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 ILE 0.000 0.000 . 0 "[ ]"
1 17 SER 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.000 0.000 . 0 "[ ]"
1 19 ILE 0.000 0.000 . 0 "[ ]"
1 20 LYS 0.000 0.000 . 0 "[ ]"
1 21 LYS 0.024 0.024 1 0 "[ ]"
1 22 VAL 0.000 0.000 . 0 "[ ]"
1 23 TRP 0.000 0.000 . 0 "[ ]"
1 24 ARG 0.192 0.192 1 0 "[ ]"
1 25 VAL 0.000 0.000 . 0 "[ ]"
1 26 GLY 0.000 0.000 . 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 28 MET 0.007 0.007 1 0 "[ ]"
1 29 ILE 0.000 0.000 . 0 "[ ]"
1 30 SER 0.000 0.000 . 0 "[ ]"
1 31 PHE 0.000 0.000 . 0 "[ ]"
1 32 THR 0.248 0.248 1 0 "[ ]"
1 33 TYR 0.024 0.024 1 0 "[ ]"
1 34 ASP 0.000 0.000 . 0 "[ ]"
1 35 GLU 0.000 0.000 . 0 "[ ]"
1 36 GLY 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 GLY 0.000 0.000 . 0 "[ ]"
1 39 LYS 0.000 0.000 . 0 "[ ]"
1 40 THR 0.129 0.129 1 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 42 ARG 0.144 0.144 1 0 "[ ]"
1 43 GLY 0.000 0.000 . 0 "[ ]"
1 44 ALA 0.000 0.000 . 0 "[ ]"
1 45 VAL 0.000 0.000 . 0 "[ ]"
1 46 SER 0.007 0.007 1 0 "[ ]"
1 47 GLU 0.000 0.000 . 0 "[ ]"
1 48 LYS 0.000 0.000 . 0 "[ ]"
1 49 ASP 0.000 0.000 . 0 "[ ]"
1 50 ALA 0.000 0.000 . 0 "[ ]"
1 51 PRO 0.022 0.022 1 0 "[ ]"
1 52 LYS 0.022 0.022 1 0 "[ ]"
1 53 GLU 0.000 0.000 . 0 "[ ]"
1 54 LEU 0.000 0.000 . 0 "[ ]"
1 55 LEU 0.000 0.000 . 0 "[ ]"
1 56 GLN 0.000 0.000 . 0 "[ ]"
1 57 MET 0.010 0.010 1 0 "[ ]"
1 58 LEU 0.173 0.164 1 0 "[ ]"
1 59 GLU 0.164 0.164 1 0 "[ ]"
1 60 LYS 0.000 0.000 . 0 "[ ]"
1 61 GLN 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 ALA HA 1 2 THR H 2.500 . 2.700 2.428 2.428 2.428 . 0 0 "[ ]" 1
2 1 1 ALA MB 1 2 THR H 4.000 . 5.300 2.460 2.460 2.460 . 0 0 "[ ]" 1
3 1 1 ALA MB 1 16 ILE MG 4.000 . 6.600 3.341 3.341 3.341 . 0 0 "[ ]" 1
4 1 1 ALA MB 1 16 ILE MD 4.000 . 6.600 3.123 3.123 3.123 . 0 0 "[ ]" 1
5 1 1 ALA MB 1 51 PRO QB 4.000 . 6.300 4.041 4.041 4.041 . 0 0 "[ ]" 1
6 1 1 ALA MB 1 53 GLU QB 4.000 . 6.300 3.121 3.121 3.121 . 0 0 "[ ]" 1
7 1 2 THR H 1 2 THR HB 4.000 . 5.000 3.363 3.363 3.363 . 0 0 "[ ]" 1
8 1 2 THR H 1 2 THR MG 4.000 . 5.300 1.991 1.991 1.991 . 0 0 "[ ]" 1
9 1 2 THR HA 1 3 VAL H 3.000 . 3.300 2.349 2.349 2.349 . 0 0 "[ ]" 1
10 1 2 THR HB 1 3 VAL H 4.000 . 5.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
11 1 2 THR MG 1 3 VAL H 4.000 . 6.300 3.702 3.702 3.702 . 0 0 "[ ]" 1
12 1 2 THR HB 1 13 GLN QG 4.000 . 6.000 4.300 4.300 4.300 . 0 0 "[ ]" 1
13 1 2 THR MG 1 15 ASP HA 4.000 . 5.300 4.410 4.410 4.410 . 0 0 "[ ]" 1
14 1 2 THR HA 1 16 ILE H 4.000 . 5.000 2.759 2.759 2.759 . 0 0 "[ ]" 1
15 1 3 VAL H 1 3 VAL HB 4.000 . 5.000 2.999 2.999 2.999 . 0 0 "[ ]" 1
16 1 3 VAL H 1 3 VAL MG2 4.000 . 6.300 3.862 3.862 3.862 . 0 0 "[ ]" 1
17 1 3 VAL H 1 3 VAL MG1 4.000 . 5.300 1.995 1.995 1.995 . 0 0 "[ ]" 1
18 1 3 VAL HA 1 4 LYS H 2.500 . 2.700 2.227 2.227 2.227 . 0 0 "[ ]" 1
19 1 3 VAL MG2 1 4 LYS H 4.000 . 5.300 2.203 2.203 2.203 . 0 0 "[ ]" 1
20 1 3 VAL MG1 1 4 LYS H 4.000 . 5.300 3.857 3.857 3.857 . 0 0 "[ ]" 1
21 1 3 VAL HB 1 5 PHE QE 4.000 . 7.000 4.477 4.477 4.477 . 0 0 "[ ]" 1
22 1 3 VAL MG2 1 5 PHE QE 4.000 . 7.300 2.464 2.464 2.464 . 0 0 "[ ]" 1
23 1 3 VAL MG1 1 5 PHE QE 4.000 . 7.300 2.007 2.007 2.007 . 0 0 "[ ]" 1
24 1 3 VAL H 1 14 VAL H 4.000 . 5.000 3.435 3.435 3.435 . 0 0 "[ ]" 1
25 1 3 VAL MG1 1 14 VAL QG 4.000 . 8.700 3.196 3.196 3.196 . 0 0 "[ ]" 1
26 1 3 VAL MG2 1 19 ILE MD 4.000 . 5.600 3.658 3.658 3.658 . 0 0 "[ ]" 1
27 1 3 VAL MG1 1 19 ILE MD 4.000 . 6.600 1.801 1.801 1.801 . 0 0 "[ ]" 1
28 1 3 VAL MG2 1 31 PHE HZ 4.000 . 6.300 3.583 3.583 3.583 . 0 0 "[ ]" 1
29 1 3 VAL MG2 1 31 PHE QE 4.000 . 7.300 2.632 2.632 2.632 . 0 0 "[ ]" 1
30 1 3 VAL MG1 1 31 PHE HZ 4.000 . 5.300 4.020 4.020 4.020 . 0 0 "[ ]" 1
31 1 3 VAL MG1 1 31 PHE QE 4.000 . 7.300 3.357 3.357 3.357 . 0 0 "[ ]" 1
32 1 3 VAL MG2 1 51 PRO QD 4.000 . 7.300 1.797 1.797 1.797 . 0 0 "[ ]" 1
33 1 3 VAL MG1 1 51 PRO QD 4.000 . 6.300 3.975 3.975 3.975 . 0 0 "[ ]" 1
34 1 4 LYS HA 1 5 PHE H 2.500 . 2.700 2.236 2.236 2.236 . 0 0 "[ ]" 1
35 1 4 LYS HA 1 5 PHE QD 3.000 . 5.300 3.830 3.830 3.830 . 0 0 "[ ]" 1
36 1 4 LYS HA 1 13 GLN HA 2.500 . 2.700 2.302 2.302 2.302 . 0 0 "[ ]" 1
37 1 5 PHE H 1 5 PHE HB3 4.000 . 5.000 3.731 3.731 3.731 . 0 0 "[ ]" 1
38 1 5 PHE H 1 5 PHE HB2 4.000 . 5.000 2.922 2.922 2.922 . 0 0 "[ ]" 1
39 1 5 PHE H 1 5 PHE QD 3.000 . 5.300 3.006 3.006 3.006 . 0 0 "[ ]" 1
40 1 5 PHE HA 1 5 PHE HB3 2.500 . 2.700 2.295 2.295 2.295 . 0 0 "[ ]" 1
41 1 5 PHE HA 1 5 PHE HB2 2.500 . 2.700 2.957 2.957 2.957 0.257 1 0 "[ ]" 1
42 1 5 PHE HA 1 5 PHE QD 3.000 . 5.300 2.446 2.446 2.446 . 0 0 "[ ]" 1
43 1 5 PHE HB3 1 5 PHE QD 2.500 . 4.700 2.765 2.765 2.765 . 0 0 "[ ]" 1
44 1 5 PHE HB2 1 5 PHE QD 2.500 . 4.700 2.335 2.335 2.335 . 0 0 "[ ]" 1
45 1 5 PHE HA 1 6 LYS H 2.500 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1
46 1 5 PHE HB3 1 6 LYS H 3.000 . 3.300 2.269 2.269 2.269 . 0 0 "[ ]" 1
47 1 5 PHE HB2 1 6 LYS H 3.000 . 3.300 2.472 2.472 2.472 . 0 0 "[ ]" 1
48 1 5 PHE QD 1 6 LYS H 4.000 . 7.000 4.212 4.212 4.212 . 0 0 "[ ]" 1
49 1 5 PHE QD 1 7 TYR HB2 4.000 . 7.000 5.336 5.336 5.336 . 0 0 "[ ]" 1
50 1 5 PHE QE 1 7 TYR QD 4.000 . 9.000 5.584 5.584 5.584 . 0 0 "[ ]" 1
51 1 5 PHE H 1 12 LYS H 4.000 . 5.000 2.716 2.716 2.716 . 0 0 "[ ]" 1
52 1 5 PHE HZ 1 12 LYS QB 4.000 . 6.000 4.413 4.413 4.413 . 0 0 "[ ]" 1
53 1 5 PHE QE 1 12 LYS QB 2.500 . 5.700 2.898 2.898 2.898 . 0 0 "[ ]" 1
54 1 5 PHE QE 1 12 LYS QG 3.000 . 6.300 4.479 4.479 4.479 . 0 0 "[ ]" 1
55 1 5 PHE QE 1 12 LYS QD 3.000 . 6.300 2.705 2.705 2.705 . 0 0 "[ ]" 1
56 1 5 PHE QE 1 13 GLN H 4.000 . 8.000 4.350 4.350 4.350 . 0 0 "[ ]" 1
57 1 5 PHE QE 1 13 GLN HA 3.000 . 5.300 4.830 4.830 4.830 . 0 0 "[ ]" 1
58 1 5 PHE HZ 1 14 VAL QG 4.000 . 7.400 1.879 1.879 1.879 . 0 0 "[ ]" 1
59 1 5 PHE QE 1 14 VAL H 4.000 . 7.000 4.406 4.406 4.406 . 0 0 "[ ]" 1
60 1 5 PHE QE 1 14 VAL HA 4.000 . 7.000 5.283 5.283 5.283 . 0 0 "[ ]" 1
61 1 5 PHE QE 1 14 VAL QG 4.000 . 9.400 2.241 2.241 2.241 . 0 0 "[ ]" 1
62 1 5 PHE HZ 1 31 PHE QE 4.000 . 7.000 3.669 3.669 3.669 . 0 0 "[ ]" 1
63 1 5 PHE QE 1 31 PHE HZ 3.000 . 5.300 2.596 2.596 2.596 . 0 0 "[ ]" 1
64 1 5 PHE QE 1 31 PHE QE 4.000 . 9.000 3.061 3.061 3.061 . 0 0 "[ ]" 1
65 1 5 PHE HZ 1 33 TYR QD 4.000 . 7.000 3.263 3.263 3.263 . 0 0 "[ ]" 1
66 1 5 PHE HZ 1 33 TYR QE 3.000 . 5.300 4.002 4.002 4.002 . 0 0 "[ ]" 1
67 1 5 PHE QE 1 33 TYR QD 4.000 . 9.000 3.801 3.801 3.801 . 0 0 "[ ]" 1
68 1 5 PHE QE 1 33 TYR QE 4.000 . 9.000 3.190 3.190 3.190 . 0 0 "[ ]" 1
69 1 5 PHE QD 1 43 GLY H 4.000 . 8.000 7.140 7.140 7.140 . 0 0 "[ ]" 1
70 1 5 PHE QD 1 43 GLY QA 4.000 . 8.000 4.497 4.497 4.497 . 0 0 "[ ]" 1
71 1 5 PHE QE 1 43 GLY QA 3.000 . 6.300 4.205 4.205 4.205 . 0 0 "[ ]" 1
72 1 5 PHE QE 1 44 ALA H 4.000 . 7.000 6.054 6.054 6.054 . 0 0 "[ ]" 1
73 1 5 PHE HA 1 45 VAL MG1 4.000 . 5.300 4.456 4.456 4.456 . 0 0 "[ ]" 1
74 1 5 PHE HA 1 45 VAL MG2 4.000 . 5.300 2.132 2.132 2.132 . 0 0 "[ ]" 1
75 1 5 PHE HB3 1 45 VAL MG2 4.000 . 5.300 2.993 2.993 2.993 . 0 0 "[ ]" 1
76 1 5 PHE HB2 1 45 VAL MG2 4.000 . 5.300 4.240 4.240 4.240 . 0 0 "[ ]" 1
77 1 6 LYS H 1 6 LYS HA 2.500 . 2.700 2.901 2.901 2.901 0.201 1 0 "[ ]" 1
78 1 6 LYS H 1 6 LYS QB 3.000 . 4.300 2.814 2.814 2.814 . 0 0 "[ ]" 1
79 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 4.184 4.184 4.184 . 0 0 "[ ]" 1
80 1 6 LYS H 1 6 LYS QD 4.000 . 7.000 5.009 5.009 5.009 . 0 0 "[ ]" 1
81 1 6 LYS HA 1 7 TYR H 2.500 . 2.700 2.251 2.251 2.251 . 0 0 "[ ]" 1
82 1 6 LYS QB 1 7 TYR H 4.000 . 6.000 3.924 3.924 3.924 . 0 0 "[ ]" 1
83 1 6 LYS QG 1 7 TYR H 4.000 . 6.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
84 1 6 LYS HA 1 10 GLU H 4.000 . 5.000 3.657 3.657 3.657 . 0 0 "[ ]" 1
85 1 6 LYS HA 1 11 GLU HA 2.500 . 2.700 2.368 2.368 2.368 . 0 0 "[ ]" 1
86 1 6 LYS HA 1 12 LYS H 3.000 . 3.300 3.282 3.282 3.282 . 0 0 "[ ]" 1
87 1 7 TYR H 1 7 TYR HB3 4.000 . 5.000 3.589 3.589 3.589 . 0 0 "[ ]" 1
88 1 7 TYR H 1 7 TYR HB2 4.000 . 5.000 2.392 2.392 2.392 . 0 0 "[ ]" 1
89 1 7 TYR H 1 7 TYR QD 4.000 . 7.000 3.572 3.572 3.572 . 0 0 "[ ]" 1
90 1 7 TYR HA 1 7 TYR QD 3.000 . 5.300 2.402 2.402 2.402 . 0 0 "[ ]" 1
91 1 7 TYR HB3 1 7 TYR QD 3.000 . 5.300 2.591 2.591 2.591 . 0 0 "[ ]" 1
92 1 7 TYR HB2 1 7 TYR QD 2.500 . 4.700 2.306 2.306 2.306 . 0 0 "[ ]" 1
93 1 7 TYR HA 1 8 LYS H 3.000 . 3.300 2.210 2.210 2.210 . 0 0 "[ ]" 1
94 1 7 TYR HB3 1 8 LYS H 4.000 . 5.000 3.844 3.844 3.844 . 0 0 "[ ]" 1
95 1 7 TYR HB2 1 8 LYS H 4.000 . 5.000 4.577 4.577 4.577 . 0 0 "[ ]" 1
96 1 7 TYR QD 1 8 LYS H 4.000 . 7.000 3.717 3.717 3.717 . 0 0 "[ ]" 1
97 1 7 TYR QD 1 8 LYS QG 4.000 . 8.000 5.884 5.884 5.884 . 0 0 "[ ]" 1
98 1 7 TYR H 1 10 GLU H 4.000 . 5.000 2.692 2.692 2.692 . 0 0 "[ ]" 1
99 1 7 TYR H 1 11 GLU HA 4.000 . 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1
100 1 8 LYS H 1 8 LYS HA 3.000 . 3.300 2.341 2.341 2.341 . 0 0 "[ ]" 1
101 1 8 LYS H 1 8 LYS QG 4.000 . 6.000 3.772 3.772 3.772 . 0 0 "[ ]" 1
102 1 8 LYS H 1 8 LYS QD 4.000 . 6.000 4.567 4.567 4.567 . 0 0 "[ ]" 1
103 1 8 LYS H 1 9 GLY H 4.000 . 5.000 2.903 2.903 2.903 . 0 0 "[ ]" 1
104 1 8 LYS HA 1 9 GLY H 3.000 . 3.300 2.710 2.710 2.710 . 0 0 "[ ]" 1
105 1 9 GLY H 1 10 GLU H 4.000 . 5.000 2.587 2.587 2.587 . 0 0 "[ ]" 1
106 1 9 GLY QA 1 10 GLU H 4.000 . 6.000 2.857 2.857 2.857 . 0 0 "[ ]" 1
107 1 10 GLU H 1 10 GLU QG 4.000 . 6.000 4.066 4.066 4.066 . 0 0 "[ ]" 1
108 1 10 GLU HA 1 11 GLU H 2.500 . 2.700 2.356 2.356 2.356 . 0 0 "[ ]" 1
109 1 11 GLU H 1 11 GLU HA 3.000 . 3.300 2.851 2.851 2.851 . 0 0 "[ ]" 1
110 1 11 GLU H 1 11 GLU QG 4.000 . 6.000 1.984 1.984 1.984 . 0 0 "[ ]" 1
111 1 12 LYS H 1 12 LYS HA 2.500 . 2.700 2.919 2.919 2.919 0.219 1 0 "[ ]" 1
112 1 12 LYS H 1 12 LYS QG 4.000 . 6.000 3.027 3.027 3.027 . 0 0 "[ ]" 1
113 1 12 LYS H 1 12 LYS QD 4.000 . 6.000 4.409 4.409 4.409 . 0 0 "[ ]" 1
114 1 12 LYS HA 1 13 GLN H 2.500 . 2.700 2.560 2.560 2.560 . 0 0 "[ ]" 1
115 1 12 LYS QB 1 13 GLN H 4.000 . 6.000 2.282 2.282 2.282 . 0 0 "[ ]" 1
116 1 12 LYS QG 1 13 GLN H 4.000 . 6.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
117 1 12 LYS QD 1 13 GLN H 4.000 . 6.000 3.632 3.632 3.632 . 0 0 "[ ]" 1
118 1 13 GLN H 1 14 VAL H 4.000 . 5.000 4.243 4.243 4.243 . 0 0 "[ ]" 1
119 1 13 GLN HA 1 14 VAL H 2.500 . 2.700 2.195 2.195 2.195 . 0 0 "[ ]" 1
120 1 14 VAL H 1 14 VAL HA 3.000 . 3.300 2.961 2.961 2.961 . 0 0 "[ ]" 1
121 1 14 VAL H 1 14 VAL HB 4.000 . 5.000 2.904 2.904 2.904 . 0 0 "[ ]" 1
122 1 14 VAL H 1 14 VAL QG 4.000 . 7.400 2.876 2.876 2.876 . 0 0 "[ ]" 1
123 1 14 VAL HA 1 15 ASP H 2.500 . 2.700 2.201 2.201 2.201 . 0 0 "[ ]" 1
124 1 14 VAL HB 1 15 ASP H 4.000 . 5.000 4.191 4.191 4.191 . 0 0 "[ ]" 1
125 1 14 VAL QG 1 15 ASP H 4.000 . 7.400 2.595 2.595 2.595 . 0 0 "[ ]" 1
126 1 14 VAL QG 1 18 LYS QB 4.000 . 8.400 2.132 2.132 2.132 . 0 0 "[ ]" 1
127 1 14 VAL QG 1 19 ILE MD 4.000 . 8.700 3.074 3.074 3.074 . 0 0 "[ ]" 1
128 1 14 VAL QG 1 19 ILE QG 4.000 . 8.400 1.998 1.998 1.998 . 0 0 "[ ]" 1
129 1 14 VAL QG 1 20 LYS H 4.000 . 7.400 5.146 5.146 5.146 . 0 0 "[ ]" 1
130 1 14 VAL QG 1 31 PHE HZ 4.000 . 8.400 4.829 4.829 4.829 . 0 0 "[ ]" 1
131 1 14 VAL QG 1 31 PHE QE 4.000 . 9.400 4.350 4.350 4.350 . 0 0 "[ ]" 1
132 1 14 VAL QG 1 33 TYR HA 4.000 . 8.400 3.769 3.769 3.769 . 0 0 "[ ]" 1
133 1 14 VAL QG 1 33 TYR QB 4.000 . 8.400 1.876 1.876 1.876 . 0 0 "[ ]" 1
134 1 14 VAL QG 1 33 TYR QD 4.000 . 9.400 2.883 2.883 2.883 . 0 0 "[ ]" 1
135 1 14 VAL QG 1 33 TYR QE 4.000 . 9.400 3.574 3.574 3.574 . 0 0 "[ ]" 1
136 1 15 ASP H 1 15 ASP QB 2.500 . 3.700 2.235 2.235 2.235 . 0 0 "[ ]" 1
137 1 15 ASP HA 1 16 ILE H 2.500 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1
138 1 15 ASP QB 1 16 ILE H 4.000 . 6.000 2.879 2.879 2.879 . 0 0 "[ ]" 1
139 1 15 ASP HA 1 17 SER H 4.000 . 5.000 4.042 4.042 4.042 . 0 0 "[ ]" 1
140 1 15 ASP QB 1 17 SER H 4.000 . 6.000 2.455 2.455 2.455 . 0 0 "[ ]" 1
141 1 16 ILE H 1 16 ILE HB 3.000 . 3.300 2.551 2.551 2.551 . 0 0 "[ ]" 1
142 1 16 ILE H 1 16 ILE MG 4.000 . 5.300 1.993 1.993 1.993 . 0 0 "[ ]" 1
143 1 16 ILE H 1 16 ILE MD 4.000 . 6.300 4.282 4.282 4.282 . 0 0 "[ ]" 1
144 1 16 ILE H 1 16 ILE QG 3.000 . 4.300 3.972 3.972 3.972 . 0 0 "[ ]" 1
145 1 16 ILE HA 1 16 ILE HB 3.000 . 3.300 2.467 2.467 2.467 . 0 0 "[ ]" 1
146 1 16 ILE H 1 17 SER H 4.000 . 5.000 2.652 2.652 2.652 . 0 0 "[ ]" 1
147 1 16 ILE HA 1 17 SER H 4.000 . 5.000 3.514 3.514 3.514 . 0 0 "[ ]" 1
148 1 16 ILE MG 1 17 SER H 4.000 . 5.300 2.053 2.053 2.053 . 0 0 "[ ]" 1
149 1 16 ILE MG 1 17 SER HA 4.000 . 5.300 3.455 3.455 3.455 . 0 0 "[ ]" 1
150 1 16 ILE QG 1 17 SER H 4.000 . 6.000 3.778 3.778 3.778 . 0 0 "[ ]" 1
151 1 16 ILE HA 1 19 ILE H 4.000 . 5.000 3.502 3.502 3.502 . 0 0 "[ ]" 1
152 1 16 ILE HA 1 19 ILE MD 4.000 . 6.300 2.071 2.071 2.071 . 0 0 "[ ]" 1
153 1 16 ILE HA 1 19 ILE QG 3.000 . 4.300 2.840 2.840 2.840 . 0 0 "[ ]" 1
154 1 16 ILE HB 1 19 ILE MD 4.000 . 6.300 3.840 3.840 3.840 . 0 0 "[ ]" 1
155 1 17 SER H 1 17 SER QB 3.000 . 4.300 2.235 2.235 2.235 . 0 0 "[ ]" 1
156 1 17 SER H 1 18 LYS H 4.000 . 5.000 2.513 2.513 2.513 . 0 0 "[ ]" 1
157 1 17 SER HA 1 18 LYS H 4.000 . 6.000 3.537 3.537 3.537 . 0 0 "[ ]" 1
158 1 18 LYS H 1 19 ILE H 3.000 . 3.300 2.627 2.627 2.627 . 0 0 "[ ]" 1
159 1 18 LYS HA 1 19 ILE H 4.000 . 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
160 1 18 LYS QB 1 33 TYR QD 4.000 . 8.000 4.878 4.878 4.878 . 0 0 "[ ]" 1
161 1 18 LYS QB 1 34 ASP H 4.000 . 6.000 3.990 3.990 3.990 . 0 0 "[ ]" 1
162 1 19 ILE H 1 19 ILE HA 3.000 . 3.300 2.857 2.857 2.857 . 0 0 "[ ]" 1
163 1 19 ILE H 1 19 ILE HB 2.500 . 2.700 2.554 2.554 2.554 . 0 0 "[ ]" 1
164 1 19 ILE H 1 19 ILE MG 4.000 . 5.300 3.778 3.778 3.778 . 0 0 "[ ]" 1
165 1 19 ILE H 1 19 ILE MD 4.000 . 6.300 3.491 3.491 3.491 . 0 0 "[ ]" 1
166 1 19 ILE H 1 19 ILE QG 3.000 . 4.300 1.984 1.984 1.984 . 0 0 "[ ]" 1
167 1 19 ILE HA 1 19 ILE MD 4.000 . 5.300 3.804 3.804 3.804 . 0 0 "[ ]" 1
168 1 19 ILE HA 1 20 LYS H 2.500 . 2.700 2.411 2.411 2.411 . 0 0 "[ ]" 1
169 1 19 ILE MG 1 20 LYS H 4.000 . 5.300 1.878 1.878 1.878 . 0 0 "[ ]" 1
170 1 19 ILE MD 1 20 LYS H 4.000 . 5.300 4.487 4.487 4.487 . 0 0 "[ ]" 1
171 1 19 ILE HA 1 31 PHE QD 4.000 . 7.000 5.827 5.827 5.827 . 0 0 "[ ]" 1
172 1 19 ILE MG 1 31 PHE HA 4.000 . 5.300 4.420 4.420 4.420 . 0 0 "[ ]" 1
173 1 19 ILE MG 1 31 PHE QB 4.000 . 6.300 2.376 2.376 2.376 . 0 0 "[ ]" 1
174 1 19 ILE MG 1 31 PHE QD 4.000 . 7.300 3.534 3.534 3.534 . 0 0 "[ ]" 1
175 1 19 ILE MD 1 31 PHE QB 4.000 . 7.300 3.596 3.596 3.596 . 0 0 "[ ]" 1
176 1 19 ILE MD 1 31 PHE QD 4.000 . 7.300 3.544 3.544 3.544 . 0 0 "[ ]" 1
177 1 19 ILE MD 1 31 PHE QE 4.000 . 7.300 4.090 4.090 4.090 . 0 0 "[ ]" 1
178 1 19 ILE HA 1 33 TYR HA 2.500 . 2.700 2.195 2.195 2.195 . 0 0 "[ ]" 1
179 1 19 ILE HA 1 33 TYR QB 4.000 . 6.000 2.613 2.613 2.613 . 0 0 "[ ]" 1
180 1 19 ILE HA 1 33 TYR QD 4.000 . 7.000 4.611 4.611 4.611 . 0 0 "[ ]" 1
181 1 19 ILE MG 1 33 TYR HA 4.000 . 6.300 3.429 3.429 3.429 . 0 0 "[ ]" 1
182 1 19 ILE MD 1 33 TYR HA 4.000 . 6.300 5.274 5.274 5.274 . 0 0 "[ ]" 1
183 1 19 ILE MD 1 33 TYR QB 4.000 . 7.300 3.993 3.993 3.993 . 0 0 "[ ]" 1
184 1 19 ILE MD 1 33 TYR QD 4.000 . 8.300 4.803 4.803 4.803 . 0 0 "[ ]" 1
185 1 19 ILE QG 1 33 TYR QB 4.000 . 7.000 2.509 2.509 2.509 . 0 0 "[ ]" 1
186 1 19 ILE MD 1 54 LEU QD 4.000 . 8.700 2.722 2.722 2.722 . 0 0 "[ ]" 1
187 1 19 ILE MG 1 57 MET ME 4.000 . 5.600 2.838 2.838 2.838 . 0 0 "[ ]" 1
188 1 19 ILE MD 1 57 MET ME 4.000 . 6.600 3.403 3.403 3.403 . 0 0 "[ ]" 1
189 1 20 LYS H 1 20 LYS QB 3.000 . 4.300 2.414 2.414 2.414 . 0 0 "[ ]" 1
190 1 20 LYS H 1 20 LYS QG 4.000 . 6.000 3.497 3.497 3.497 . 0 0 "[ ]" 1
191 1 20 LYS H 1 21 LYS H 3.000 . 3.300 2.556 2.556 2.556 . 0 0 "[ ]" 1
192 1 20 LYS H 1 33 TYR HA 3.000 . 3.300 3.119 3.119 3.119 . 0 0 "[ ]" 1
193 1 20 LYS QB 1 33 TYR HA 4.000 . 6.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
194 1 20 LYS QG 1 33 TYR HA 4.000 . 6.000 4.056 4.056 4.056 . 0 0 "[ ]" 1
195 1 20 LYS QD 1 33 TYR HA 4.000 . 6.000 4.461 4.461 4.461 . 0 0 "[ ]" 1
196 1 21 LYS H 1 21 LYS QB 2.500 . 3.700 2.386 2.386 2.386 . 0 0 "[ ]" 1
197 1 21 LYS H 1 21 LYS QG 4.000 . 6.000 3.265 3.265 3.265 . 0 0 "[ ]" 1
198 1 21 LYS H 1 21 LYS QD 4.000 . 6.000 4.459 4.459 4.459 . 0 0 "[ ]" 1
199 1 21 LYS H 1 21 LYS QE 4.000 . 7.000 5.598 5.598 5.598 . 0 0 "[ ]" 1
200 1 21 LYS QB 1 21 LYS QE 4.000 . 7.000 3.371 3.371 3.371 . 0 0 "[ ]" 1
201 1 21 LYS HA 1 22 VAL H 2.500 . 2.700 2.383 2.383 2.383 . 0 0 "[ ]" 1
202 1 21 LYS QB 1 22 VAL H 4.000 . 6.000 2.635 2.635 2.635 . 0 0 "[ ]" 1
203 1 21 LYS QB 1 23 TRP HE3 4.000 . 6.000 2.760 2.760 2.760 . 0 0 "[ ]" 1
204 1 21 LYS QB 1 23 TRP HZ3 3.000 . 4.300 2.601 2.601 2.601 . 0 0 "[ ]" 1
205 1 21 LYS H 1 33 TYR HA 4.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
206 1 22 VAL H 1 22 VAL HB 4.000 . 5.000 2.963 2.963 2.963 . 0 0 "[ ]" 1
207 1 22 VAL H 1 22 VAL QG 4.000 . 7.400 2.796 2.796 2.796 . 0 0 "[ ]" 1
208 1 22 VAL H 1 23 TRP HE3 4.000 . 5.000 3.120 3.120 3.120 . 0 0 "[ ]" 1
209 1 22 VAL HA 1 23 TRP H 2.500 . 2.700 2.194 2.194 2.194 . 0 0 "[ ]" 1
210 1 22 VAL HA 1 23 TRP HE3 3.000 . 3.300 2.726 2.726 2.726 . 0 0 "[ ]" 1
211 1 22 VAL HA 1 23 TRP HZ3 4.000 . 5.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
212 1 22 VAL HB 1 23 TRP H 4.000 . 5.000 4.165 4.165 4.165 . 0 0 "[ ]" 1
213 1 22 VAL QG 1 23 TRP H 4.000 . 7.400 2.549 2.549 2.549 . 0 0 "[ ]" 1
214 1 22 VAL QG 1 29 ILE MG 4.000 . 7.700 2.561 2.561 2.561 . 0 0 "[ ]" 1
215 1 22 VAL HA 1 31 PHE HA 2.500 . 2.700 2.479 2.479 2.479 . 0 0 "[ ]" 1
216 1 22 VAL HA 1 31 PHE QB 4.000 . 6.000 2.166 2.166 2.166 . 0 0 "[ ]" 1
217 1 22 VAL HA 1 31 PHE QD 4.000 . 7.000 3.959 3.959 3.959 . 0 0 "[ ]" 1
218 1 22 VAL QG 1 31 PHE HA 4.000 . 7.400 3.346 3.346 3.346 . 0 0 "[ ]" 1
219 1 22 VAL QG 1 31 PHE QB 4.000 . 8.400 1.884 1.884 1.884 . 0 0 "[ ]" 1
220 1 22 VAL QG 1 31 PHE QD 4.000 . 9.400 2.031 2.031 2.031 . 0 0 "[ ]" 1
221 1 22 VAL HA 1 32 THR H 4.000 . 5.000 4.054 4.054 4.054 . 0 0 "[ ]" 1
222 1 23 TRP H 1 23 TRP HA 3.000 . 3.300 2.960 2.960 2.960 . 0 0 "[ ]" 1
223 1 23 TRP H 1 23 TRP HE3 4.000 . 5.000 2.532 2.532 2.532 . 0 0 "[ ]" 1
224 1 23 TRP H 1 23 TRP HZ3 4.000 . 5.000 4.215 4.215 4.215 . 0 0 "[ ]" 1
225 1 23 TRP HA 1 23 TRP HD1 4.000 . 5.000 4.475 4.475 4.475 . 0 0 "[ ]" 1
226 1 23 TRP HA 1 23 TRP HE3 4.000 . 5.000 4.146 4.146 4.146 . 0 0 "[ ]" 1
227 1 23 TRP HA 1 23 TRP QB 2.500 . 3.700 2.197 2.197 2.197 . 0 0 "[ ]" 1
228 1 23 TRP QB 1 23 TRP HD1 3.000 . 4.300 2.518 2.518 2.518 . 0 0 "[ ]" 1
229 1 23 TRP HA 1 24 ARG H 2.500 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1
230 1 23 TRP HD1 1 24 ARG H 4.000 . 5.000 4.695 4.695 4.695 . 0 0 "[ ]" 1
231 1 23 TRP QB 1 24 ARG H 3.000 . 4.300 3.329 3.329 3.329 . 0 0 "[ ]" 1
232 1 23 TRP HD1 1 25 VAL HA 4.000 . 5.000 4.008 4.008 4.008 . 0 0 "[ ]" 1
233 1 23 TRP HD1 1 25 VAL HB 4.000 . 5.000 4.740 4.740 4.740 . 0 0 "[ ]" 1
234 1 23 TRP HD1 1 25 VAL MG2 4.000 . 5.300 1.919 1.919 1.919 . 0 0 "[ ]" 1
235 1 23 TRP HD1 1 25 VAL MG1 4.000 . 5.300 4.054 4.054 4.054 . 0 0 "[ ]" 1
236 1 23 TRP HE1 1 25 VAL MG2 4.000 . 5.300 2.264 2.264 2.264 . 0 0 "[ ]" 1
237 1 23 TRP HE1 1 25 VAL MG1 4.000 . 6.300 4.271 4.271 4.271 . 0 0 "[ ]" 1
238 1 23 TRP H 1 29 ILE MG 4.000 . 5.300 3.774 3.774 3.774 . 0 0 "[ ]" 1
239 1 23 TRP H 1 30 SER H 4.000 . 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
240 1 23 TRP HE1 1 30 SER HB3 4.000 . 5.000 4.491 4.491 4.491 . 0 0 "[ ]" 1
241 1 23 TRP HE1 1 30 SER HB2 4.000 . 5.000 3.356 3.356 3.356 . 0 0 "[ ]" 1
242 1 23 TRP HZ2 1 30 SER HB3 4.000 . 5.000 3.472 3.472 3.472 . 0 0 "[ ]" 1
243 1 23 TRP H 1 31 PHE HA 4.000 . 5.000 3.313 3.313 3.313 . 0 0 "[ ]" 1
244 1 23 TRP HE3 1 31 PHE HA 4.000 . 5.000 3.220 3.220 3.220 . 0 0 "[ ]" 1
245 1 23 TRP HZ3 1 31 PHE HA 3.000 . 3.300 2.344 2.344 2.344 . 0 0 "[ ]" 1
246 1 23 TRP HE3 1 32 THR MG 4.000 . 5.300 4.201 4.201 4.201 . 0 0 "[ ]" 1
247 1 23 TRP HZ2 1 32 THR MG 4.000 . 5.300 3.926 3.926 3.926 . 0 0 "[ ]" 1
248 1 23 TRP HZ3 1 32 THR H 4.000 . 5.000 3.163 3.163 3.163 . 0 0 "[ ]" 1
249 1 23 TRP HH2 1 32 THR MG 3.000 . 3.600 1.887 1.887 1.887 . 0 0 "[ ]" 1
250 1 23 TRP HZ2 1 42 ARG QD 4.000 . 6.000 3.052 3.052 3.052 . 0 0 "[ ]" 1
251 1 23 TRP HH2 1 42 ARG QD 4.000 . 6.000 2.760 2.760 2.760 . 0 0 "[ ]" 1
252 1 23 TRP HA 1 58 LEU QD 4.000 . 7.400 1.924 1.924 1.924 . 0 0 "[ ]" 1
253 1 24 ARG H 1 24 ARG HA 2.500 . 2.700 2.892 2.892 2.892 0.192 1 0 "[ ]" 1
254 1 24 ARG HA 1 25 VAL H 2.500 . 2.700 2.194 2.194 2.194 . 0 0 "[ ]" 1
255 1 24 ARG HA 1 29 ILE HA 3.000 . 3.300 1.956 1.956 1.956 . 0 0 "[ ]" 1
256 1 24 ARG HA 1 29 ILE MG 4.000 . 5.300 2.746 2.746 2.746 . 0 0 "[ ]" 1
257 1 24 ARG HA 1 29 ILE MD 4.000 . 5.300 4.404 4.404 4.404 . 0 0 "[ ]" 1
258 1 24 ARG HA 1 30 SER H 4.000 . 5.000 2.770 2.770 2.770 . 0 0 "[ ]" 1
259 1 25 VAL H 1 25 VAL HB 4.000 . 5.000 2.589 2.589 2.589 . 0 0 "[ ]" 1
260 1 25 VAL H 1 25 VAL MG2 4.000 . 5.300 2.445 2.445 2.445 . 0 0 "[ ]" 1
261 1 25 VAL H 1 25 VAL MG1 4.000 . 6.300 3.841 3.841 3.841 . 0 0 "[ ]" 1
262 1 25 VAL HA 1 26 GLY H 2.500 . 2.700 2.183 2.183 2.183 . 0 0 "[ ]" 1
263 1 25 VAL MG1 1 26 GLY H 4.000 . 5.300 2.800 2.800 2.800 . 0 0 "[ ]" 1
264 1 25 VAL H 1 28 MET H 4.000 . 5.000 4.774 4.774 4.774 . 0 0 "[ ]" 1
265 1 25 VAL H 1 29 ILE HA 4.000 . 5.000 2.720 2.720 2.720 . 0 0 "[ ]" 1
266 1 26 GLY H 1 27 LYS H 4.000 . 5.000 4.325 4.325 4.325 . 0 0 "[ ]" 1
267 1 26 GLY QA 1 27 LYS H 2.500 . 3.700 2.206 2.206 2.206 . 0 0 "[ ]" 1
268 1 26 GLY QA 1 28 MET H 4.000 . 6.000 3.900 3.900 3.900 . 0 0 "[ ]" 1
269 1 27 LYS H 1 27 LYS HA 3.000 . 3.300 2.993 2.993 2.993 . 0 0 "[ ]" 1
270 1 27 LYS H 1 28 MET H 3.000 . 3.300 1.998 1.998 1.998 . 0 0 "[ ]" 1
271 1 27 LYS HA 1 28 MET H 4.000 . 5.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
272 1 28 MET H 1 28 MET HB2 3.000 . 3.300 2.207 2.207 2.207 . 0 0 "[ ]" 1
273 1 28 MET H 1 28 MET HB3 4.000 . 5.000 3.528 3.528 3.528 . 0 0 "[ ]" 1
274 1 28 MET H 1 28 MET QG 4.000 . 6.000 2.833 2.833 2.833 . 0 0 "[ ]" 1
275 1 28 MET HA 1 28 MET ME 4.000 . 6.300 3.778 3.778 3.778 . 0 0 "[ ]" 1
276 1 28 MET HB2 1 28 MET ME 4.000 . 5.300 3.543 3.543 3.543 . 0 0 "[ ]" 1
277 1 28 MET HA 1 29 ILE H 2.500 . 2.700 2.642 2.642 2.642 . 0 0 "[ ]" 1
278 1 28 MET HB2 1 29 ILE H 4.000 . 5.000 3.530 3.530 3.530 . 0 0 "[ ]" 1
279 1 28 MET HB3 1 29 ILE H 4.000 . 5.000 2.044 2.044 2.044 . 0 0 "[ ]" 1
280 1 28 MET ME 1 29 ILE H 4.000 . 6.300 3.248 3.248 3.248 . 0 0 "[ ]" 1
281 1 28 MET HB2 1 44 ALA MB 4.000 . 6.300 5.099 5.099 5.099 . 0 0 "[ ]" 1
282 1 28 MET HB3 1 44 ALA MB 4.000 . 5.300 4.114 4.114 4.114 . 0 0 "[ ]" 1
283 1 28 MET ME 1 44 ALA MB 4.000 . 5.600 2.462 2.462 2.462 . 0 0 "[ ]" 1
284 1 28 MET ME 1 45 VAL H 4.000 . 5.300 4.260 4.260 4.260 . 0 0 "[ ]" 1
285 1 28 MET HA 1 46 SER HA 3.000 . 3.300 3.160 3.160 3.160 . 0 0 "[ ]" 1
286 1 28 MET HB2 1 46 SER HA 4.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1
287 1 28 MET ME 1 46 SER HA 4.000 . 6.300 2.459 2.459 2.459 . 0 0 "[ ]" 1
288 1 28 MET ME 1 46 SER HB2 4.000 . 6.300 4.206 4.206 4.206 . 0 0 "[ ]" 1
289 1 28 MET QG 1 46 SER HB2 4.000 . 6.000 4.922 4.922 4.922 . 0 0 "[ ]" 1
290 1 29 ILE H 1 29 ILE HB 3.000 . 3.300 2.744 2.744 2.744 . 0 0 "[ ]" 1
291 1 29 ILE H 1 29 ILE MG 4.000 . 5.300 3.906 3.906 3.906 . 0 0 "[ ]" 1
292 1 29 ILE H 1 29 ILE MD 4.000 . 5.300 4.127 4.127 4.127 . 0 0 "[ ]" 1
293 1 29 ILE H 1 29 ILE QG 4.000 . 6.000 3.021 3.021 3.021 . 0 0 "[ ]" 1
294 1 29 ILE HA 1 29 ILE MD 4.000 . 5.300 3.826 3.826 3.826 . 0 0 "[ ]" 1
295 1 29 ILE HA 1 30 SER H 2.500 . 2.700 2.240 2.240 2.240 . 0 0 "[ ]" 1
296 1 29 ILE MG 1 30 SER H 4.000 . 5.300 2.416 2.416 2.416 . 0 0 "[ ]" 1
297 1 29 ILE MD 1 30 SER H 4.000 . 6.300 4.997 4.997 4.997 . 0 0 "[ ]" 1
298 1 29 ILE MG 1 31 PHE QD 4.000 . 7.300 3.125 3.125 3.125 . 0 0 "[ ]" 1
299 1 29 ILE MG 1 31 PHE QE 4.000 . 8.300 3.437 3.437 3.437 . 0 0 "[ ]" 1
300 1 29 ILE H 1 44 ALA MB 4.000 . 6.300 4.659 4.659 4.659 . 0 0 "[ ]" 1
301 1 29 ILE H 1 45 VAL H 4.000 . 5.000 4.363 4.363 4.363 . 0 0 "[ ]" 1
302 1 29 ILE H 1 45 VAL MG1 4.000 . 6.300 3.557 3.557 3.557 . 0 0 "[ ]" 1
303 1 29 ILE H 1 45 VAL MG2 4.000 . 6.300 4.962 4.962 4.962 . 0 0 "[ ]" 1
304 1 29 ILE MG 1 45 VAL MG1 4.000 . 6.600 2.507 2.507 2.507 . 0 0 "[ ]" 1
305 1 29 ILE MG 1 45 VAL MG2 4.000 . 6.600 4.438 4.438 4.438 . 0 0 "[ ]" 1
306 1 29 ILE H 1 46 SER HA 4.000 . 5.000 3.192 3.192 3.192 . 0 0 "[ ]" 1
307 1 29 ILE H 1 47 GLU H 4.000 . 5.000 4.577 4.577 4.577 . 0 0 "[ ]" 1
308 1 29 ILE MD 1 47 GLU HA 4.000 . 5.300 2.128 2.128 2.128 . 0 0 "[ ]" 1
309 1 29 ILE QG 1 47 GLU HA 3.000 . 4.300 3.136 3.136 3.136 . 0 0 "[ ]" 1
310 1 29 ILE MG 1 50 ALA MB 4.000 . 6.600 3.421 3.421 3.421 . 0 0 "[ ]" 1
311 1 29 ILE MD 1 50 ALA MB 4.000 . 5.600 2.282 2.282 2.282 . 0 0 "[ ]" 1
312 1 29 ILE MG 1 54 LEU HG 4.000 . 5.300 4.139 4.139 4.139 . 0 0 "[ ]" 1
313 1 29 ILE MG 1 54 LEU QB 4.000 . 6.300 4.350 4.350 4.350 . 0 0 "[ ]" 1
314 1 29 ILE MD 1 55 LEU QD 4.000 . 8.700 2.544 2.544 2.544 . 0 0 "[ ]" 1
315 1 29 ILE QG 1 55 LEU QD 4.000 . 8.400 3.375 3.375 3.375 . 0 0 "[ ]" 1
316 1 30 SER H 1 30 SER HA 3.000 . 3.300 2.992 2.992 2.992 . 0 0 "[ ]" 1
317 1 30 SER H 1 30 SER HB3 4.000 . 5.000 3.823 3.823 3.823 . 0 0 "[ ]" 1
318 1 30 SER H 1 30 SER HB2 4.000 . 5.000 2.677 2.677 2.677 . 0 0 "[ ]" 1
319 1 30 SER HA 1 31 PHE H 3.000 . 3.300 2.479 2.479 2.479 . 0 0 "[ ]" 1
320 1 30 SER HA 1 31 PHE QD 4.000 . 7.000 4.035 4.035 4.035 . 0 0 "[ ]" 1
321 1 30 SER HB3 1 31 PHE H 4.000 . 5.000 2.365 2.365 2.365 . 0 0 "[ ]" 1
322 1 30 SER HB2 1 31 PHE H 4.000 . 5.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
323 1 30 SER HA 1 44 ALA HA 2.500 . 2.700 2.214 2.214 2.214 . 0 0 "[ ]" 1
324 1 30 SER HA 1 44 ALA MB 4.000 . 5.300 3.685 3.685 3.685 . 0 0 "[ ]" 1
325 1 30 SER HA 1 45 VAL H 4.000 . 5.000 2.881 2.881 2.881 . 0 0 "[ ]" 1
326 1 31 PHE H 1 31 PHE QD 4.000 . 7.000 2.616 2.616 2.616 . 0 0 "[ ]" 1
327 1 31 PHE HA 1 31 PHE QD 3.000 . 5.300 3.629 3.629 3.629 . 0 0 "[ ]" 1
328 1 31 PHE QB 1 31 PHE QD 2.500 . 5.700 2.193 2.193 2.193 . 0 0 "[ ]" 1
329 1 31 PHE QB 1 32 THR H 3.000 . 4.300 1.977 1.977 1.977 . 0 0 "[ ]" 1
330 1 31 PHE QD 1 32 THR H 4.000 . 7.000 3.605 3.605 3.605 . 0 0 "[ ]" 1
331 1 31 PHE QD 1 33 TYR HA 4.000 . 7.000 5.668 5.668 5.668 . 0 0 "[ ]" 1
332 1 31 PHE QD 1 33 TYR QB 3.000 . 6.300 4.377 4.377 4.377 . 0 0 "[ ]" 1
333 1 31 PHE QE 1 33 TYR QD 3.000 . 7.300 3.083 3.083 3.083 . 0 0 "[ ]" 1
334 1 31 PHE H 1 43 GLY H 4.000 . 5.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
335 1 31 PHE HZ 1 43 GLY QA 4.000 . 6.000 4.150 4.150 4.150 . 0 0 "[ ]" 1
336 1 31 PHE QD 1 43 GLY QA 4.000 . 8.000 3.149 3.149 3.149 . 0 0 "[ ]" 1
337 1 31 PHE QE 1 43 GLY QA 4.000 . 8.000 1.996 1.996 1.996 . 0 0 "[ ]" 1
338 1 31 PHE H 1 44 ALA HA 4.000 . 5.000 3.820 3.820 3.820 . 0 0 "[ ]" 1
339 1 31 PHE H 1 44 ALA MB 4.000 . 6.300 4.789 4.789 4.789 . 0 0 "[ ]" 1
340 1 31 PHE QD 1 44 ALA HA 4.000 . 7.000 4.930 4.930 4.930 . 0 0 "[ ]" 1
341 1 31 PHE QD 1 44 ALA MB 4.000 . 8.300 5.732 5.732 5.732 . 0 0 "[ ]" 1
342 1 31 PHE QE 1 44 ALA H 4.000 . 7.000 3.990 3.990 3.990 . 0 0 "[ ]" 1
343 1 31 PHE QE 1 44 ALA HA 4.000 . 7.000 4.418 4.418 4.418 . 0 0 "[ ]" 1
344 1 31 PHE QE 1 44 ALA MB 4.000 . 8.300 5.174 5.174 5.174 . 0 0 "[ ]" 1
345 1 31 PHE HZ 1 45 VAL MG2 4.000 . 5.300 3.501 3.501 3.501 . 0 0 "[ ]" 1
346 1 31 PHE QD 1 45 VAL H 4.000 . 7.000 4.633 4.633 4.633 . 0 0 "[ ]" 1
347 1 31 PHE QD 1 45 VAL MG1 4.000 . 7.300 3.369 3.369 3.369 . 0 0 "[ ]" 1
348 1 31 PHE QD 1 45 VAL MG2 4.000 . 7.300 5.411 5.411 5.411 . 0 0 "[ ]" 1
349 1 31 PHE QE 1 45 VAL H 4.000 . 7.000 3.601 3.601 3.601 . 0 0 "[ ]" 1
350 1 31 PHE QE 1 45 VAL HB 4.000 . 7.000 3.141 3.141 3.141 . 0 0 "[ ]" 1
351 1 31 PHE QE 1 45 VAL MG1 4.000 . 7.300 1.889 1.889 1.889 . 0 0 "[ ]" 1
352 1 31 PHE QE 1 45 VAL MG2 4.000 . 7.300 3.589 3.589 3.589 . 0 0 "[ ]" 1
353 1 31 PHE QD 1 54 LEU QD 4.000 . 10.400 3.046 3.046 3.046 . 0 0 "[ ]" 1
354 1 31 PHE QE 1 54 LEU QD 4.000 . 9.400 2.677 2.677 2.677 . 0 0 "[ ]" 1
355 1 32 THR H 1 32 THR HA 2.500 . 2.700 2.948 2.948 2.948 0.248 1 0 "[ ]" 1
356 1 32 THR H 1 32 THR MG 4.000 . 5.300 2.678 2.678 2.678 . 0 0 "[ ]" 1
357 1 32 THR HA 1 32 THR HB 3.000 . 3.300 2.419 2.419 2.419 . 0 0 "[ ]" 1
358 1 32 THR HA 1 33 TYR H 2.500 . 2.700 2.213 2.213 2.213 . 0 0 "[ ]" 1
359 1 32 THR HA 1 33 TYR QD 4.000 . 7.000 4.063 4.063 4.063 . 0 0 "[ ]" 1
360 1 32 THR MG 1 33 TYR H 4.000 . 5.300 4.297 4.297 4.297 . 0 0 "[ ]" 1
361 1 32 THR HA 1 40 THR MG 4.000 . 6.300 3.324 3.324 3.324 . 0 0 "[ ]" 1
362 1 32 THR HB 1 40 THR MG 4.000 . 5.300 1.901 1.901 1.901 . 0 0 "[ ]" 1
363 1 32 THR HA 1 42 ARG HA 2.500 . 2.700 2.204 2.204 2.204 . 0 0 "[ ]" 1
364 1 32 THR HA 1 42 ARG QB 4.000 . 6.000 4.317 4.317 4.317 . 0 0 "[ ]" 1
365 1 32 THR HA 1 42 ARG QG 4.000 . 6.000 2.826 2.826 2.826 . 0 0 "[ ]" 1
366 1 32 THR HB 1 42 ARG HA 4.000 . 5.000 3.828 3.828 3.828 . 0 0 "[ ]" 1
367 1 32 THR MG 1 42 ARG HA 4.000 . 5.300 3.206 3.206 3.206 . 0 0 "[ ]" 1
368 1 32 THR MG 1 42 ARG QD 4.000 . 7.300 2.854 2.854 2.854 . 0 0 "[ ]" 1
369 1 32 THR HA 1 43 GLY H 4.000 . 5.000 3.601 3.601 3.601 . 0 0 "[ ]" 1
370 1 33 TYR H 1 33 TYR QB 3.000 . 4.300 2.927 2.927 2.927 . 0 0 "[ ]" 1
371 1 33 TYR H 1 33 TYR QD 4.000 . 7.000 2.710 2.710 2.710 . 0 0 "[ ]" 1
372 1 33 TYR H 1 33 TYR QE 4.000 . 7.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
373 1 33 TYR HA 1 33 TYR QD 4.000 . 7.000 3.706 3.706 3.706 . 0 0 "[ ]" 1
374 1 33 TYR QB 1 33 TYR QD 2.500 . 5.700 2.151 2.151 2.151 . 0 0 "[ ]" 1
375 1 33 TYR HA 1 34 ASP H 2.500 . 2.700 2.256 2.256 2.256 . 0 0 "[ ]" 1
376 1 33 TYR QB 1 34 ASP H 3.000 . 4.300 2.929 2.929 2.929 . 0 0 "[ ]" 1
377 1 33 TYR QD 1 34 ASP H 4.000 . 7.000 3.813 3.813 3.813 . 0 0 "[ ]" 1
378 1 33 TYR QD 1 35 GLU HA 4.000 . 7.000 3.038 3.038 3.038 . 0 0 "[ ]" 1
379 1 33 TYR QE 1 35 GLU HA 4.000 . 7.000 3.561 3.561 3.561 . 0 0 "[ ]" 1
380 1 33 TYR QE 1 35 GLU QG 4.000 . 8.000 2.678 2.678 2.678 . 0 0 "[ ]" 1
381 1 33 TYR QE 1 41 GLY QA 4.000 . 8.000 2.556 2.556 2.556 . 0 0 "[ ]" 1
382 1 33 TYR H 1 42 ARG HA 4.000 . 5.000 3.208 3.208 3.208 . 0 0 "[ ]" 1
383 1 33 TYR QD 1 42 ARG HA 4.000 . 7.000 4.496 4.496 4.496 . 0 0 "[ ]" 1
384 1 33 TYR QE 1 42 ARG HA 4.000 . 7.000 4.324 4.324 4.324 . 0 0 "[ ]" 1
385 1 33 TYR QD 1 43 GLY H 4.000 . 7.000 4.435 4.435 4.435 . 0 0 "[ ]" 1
386 1 33 TYR QE 1 43 GLY H 4.000 . 7.000 3.807 3.807 3.807 . 0 0 "[ ]" 1
387 1 34 ASP H 1 34 ASP QB 3.000 . 4.300 2.207 2.207 2.207 . 0 0 "[ ]" 1
388 1 34 ASP HA 1 35 GLU H 2.500 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1
389 1 34 ASP HA 1 40 THR HA 4.000 . 5.000 3.132 3.132 3.132 . 0 0 "[ ]" 1
390 1 34 ASP HA 1 40 THR MG 4.000 . 5.300 3.448 3.448 3.448 . 0 0 "[ ]" 1
391 1 35 GLU H 1 35 GLU HA 3.000 . 3.300 2.862 2.862 2.862 . 0 0 "[ ]" 1
392 1 35 GLU H 1 40 THR HA 4.000 . 5.000 3.716 3.716 3.716 . 0 0 "[ ]" 1
393 1 36 GLY H 1 37 GLY H 4.000 . 5.000 2.058 2.058 2.058 . 0 0 "[ ]" 1
394 1 36 GLY QA 1 37 GLY H 2.500 . 3.700 2.671 2.671 2.671 . 0 0 "[ ]" 1
395 1 36 GLY H 1 38 GLY H 4.000 . 5.000 3.607 3.607 3.607 . 0 0 "[ ]" 1
396 1 37 GLY H 1 38 GLY H 3.000 . 3.300 2.109 2.109 2.109 . 0 0 "[ ]" 1
397 1 38 GLY H 1 39 LYS H 3.000 . 3.300 2.119 2.119 2.119 . 0 0 "[ ]" 1
398 1 39 LYS H 1 39 LYS QB 2.500 . 3.700 2.241 2.241 2.241 . 0 0 "[ ]" 1
399 1 39 LYS H 1 39 LYS QD 4.000 . 7.000 4.242 4.242 4.242 . 0 0 "[ ]" 1
400 1 39 LYS H 1 39 LYS QE 4.000 . 6.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
401 1 39 LYS QB 1 39 LYS QE 4.000 . 7.000 3.390 3.390 3.390 . 0 0 "[ ]" 1
402 1 39 LYS HA 1 40 THR H 3.000 . 3.300 2.212 2.212 2.212 . 0 0 "[ ]" 1
403 1 40 THR H 1 40 THR HA 2.500 . 2.700 2.829 2.829 2.829 0.129 1 0 "[ ]" 1
404 1 40 THR H 1 40 THR HB 4.000 . 5.000 2.825 2.825 2.825 . 0 0 "[ ]" 1
405 1 40 THR H 1 40 THR MG 4.000 . 5.300 3.708 3.708 3.708 . 0 0 "[ ]" 1
406 1 40 THR HA 1 41 GLY H 4.000 . 5.000 2.204 2.204 2.204 . 0 0 "[ ]" 1
407 1 40 THR MG 1 41 GLY H 4.000 . 5.300 2.624 2.624 2.624 . 0 0 "[ ]" 1
408 1 41 GLY H 1 42 ARG H 4.000 . 5.000 4.067 4.067 4.067 . 0 0 "[ ]" 1
409 1 41 GLY QA 1 42 ARG H 3.000 . 4.300 2.287 2.287 2.287 . 0 0 "[ ]" 1
410 1 42 ARG H 1 42 ARG HA 2.500 . 2.700 2.844 2.844 2.844 0.144 1 0 "[ ]" 1
411 1 42 ARG H 1 42 ARG QG 4.000 . 6.000 3.122 3.122 3.122 . 0 0 "[ ]" 1
412 1 42 ARG H 1 42 ARG QD 4.000 . 7.000 4.683 4.683 4.683 . 0 0 "[ ]" 1
413 1 42 ARG HA 1 42 ARG QD 4.000 . 7.000 3.708 3.708 3.708 . 0 0 "[ ]" 1
414 1 42 ARG HA 1 43 GLY H 2.500 . 2.700 2.426 2.426 2.426 . 0 0 "[ ]" 1
415 1 43 GLY QA 1 44 ALA H 3.000 . 4.300 2.217 2.217 2.217 . 0 0 "[ ]" 1
416 1 44 ALA HA 1 45 VAL H 2.500 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 1
417 1 44 ALA MB 1 45 VAL H 4.000 . 5.300 3.602 3.602 3.602 . 0 0 "[ ]" 1
418 1 45 VAL H 1 45 VAL HB 4.000 . 5.000 2.741 2.741 2.741 . 0 0 "[ ]" 1
419 1 45 VAL H 1 45 VAL MG1 4.000 . 5.300 1.940 1.940 1.940 . 0 0 "[ ]" 1
420 1 45 VAL H 1 45 VAL MG2 4.000 . 5.300 3.792 3.792 3.792 . 0 0 "[ ]" 1
421 1 45 VAL HA 1 46 SER H 2.500 . 2.700 2.442 2.442 2.442 . 0 0 "[ ]" 1
422 1 45 VAL HB 1 46 SER H 4.000 . 5.000 3.889 3.889 3.889 . 0 0 "[ ]" 1
423 1 45 VAL MG1 1 46 SER H 4.000 . 5.300 3.446 3.446 3.446 . 0 0 "[ ]" 1
424 1 45 VAL MG2 1 46 SER H 4.000 . 5.300 1.912 1.912 1.912 . 0 0 "[ ]" 1
425 1 45 VAL MG1 1 49 ASP QB 4.000 . 6.300 4.170 4.170 4.170 . 0 0 "[ ]" 1
426 1 45 VAL MG1 1 50 ALA HA 4.000 . 5.300 3.857 3.857 3.857 . 0 0 "[ ]" 1
427 1 45 VAL MG1 1 50 ALA MB 4.000 . 5.600 2.679 2.679 2.679 . 0 0 "[ ]" 1
428 1 45 VAL MG2 1 50 ALA HA 4.000 . 5.300 3.096 3.096 3.096 . 0 0 "[ ]" 1
429 1 45 VAL MG2 1 50 ALA MB 4.000 . 5.600 2.901 2.901 2.901 . 0 0 "[ ]" 1
430 1 46 SER H 1 46 SER HB3 4.000 . 5.000 3.602 3.602 3.602 . 0 0 "[ ]" 1
431 1 46 SER H 1 46 SER HB2 4.000 . 5.000 2.323 2.323 2.323 . 0 0 "[ ]" 1
432 1 46 SER HA 1 46 SER HB2 3.000 . 3.300 3.020 3.020 3.020 . 0 0 "[ ]" 1
433 1 46 SER H 1 47 GLU H 4.000 . 5.000 4.578 4.578 4.578 . 0 0 "[ ]" 1
434 1 46 SER HA 1 47 GLU H 2.500 . 2.700 2.571 2.571 2.571 . 0 0 "[ ]" 1
435 1 46 SER HB3 1 47 GLU H 4.000 . 5.000 2.204 2.204 2.204 . 0 0 "[ ]" 1
436 1 46 SER HB2 1 47 GLU H 4.000 . 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
437 1 46 SER HB2 1 48 LYS H 4.000 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
438 1 46 SER H 1 49 ASP QB 4.000 . 6.000 2.423 2.423 2.423 . 0 0 "[ ]" 1
439 1 46 SER HB2 1 49 ASP H 4.000 . 5.000 2.634 2.634 2.634 . 0 0 "[ ]" 1
440 1 47 GLU H 1 47 GLU QB 3.000 . 4.300 2.264 2.264 2.264 . 0 0 "[ ]" 1
441 1 47 GLU H 1 47 GLU QG 4.000 . 7.000 3.940 3.940 3.940 . 0 0 "[ ]" 1
442 1 47 GLU HA 1 47 GLU QB 2.500 . 3.700 2.480 2.480 2.480 . 0 0 "[ ]" 1
443 1 47 GLU H 1 48 LYS H 4.000 . 5.000 2.433 2.433 2.433 . 0 0 "[ ]" 1
444 1 47 GLU HA 1 48 LYS H 4.000 . 5.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
445 1 47 GLU QB 1 48 LYS H 4.000 . 6.000 2.649 2.649 2.649 . 0 0 "[ ]" 1
446 1 47 GLU QG 1 48 LYS H 4.000 . 6.000 4.149 4.149 4.149 . 0 0 "[ ]" 1
447 1 47 GLU HA 1 50 ALA H 4.000 . 5.000 3.536 3.536 3.536 . 0 0 "[ ]" 1
448 1 47 GLU HA 1 50 ALA MB 4.000 . 5.300 2.708 2.708 2.708 . 0 0 "[ ]" 1
449 1 47 GLU HA 1 55 LEU QD 4.000 . 7.400 4.631 4.631 4.631 . 0 0 "[ ]" 1
450 1 48 LYS H 1 48 LYS QB 3.000 . 4.300 2.338 2.338 2.338 . 0 0 "[ ]" 1
451 1 48 LYS H 1 48 LYS QG 4.000 . 6.000 2.425 2.425 2.425 . 0 0 "[ ]" 1
452 1 48 LYS H 1 49 ASP H 4.000 . 5.000 2.496 2.496 2.496 . 0 0 "[ ]" 1
453 1 48 LYS HA 1 49 ASP H 4.000 . 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
454 1 48 LYS H 1 50 ALA H 4.000 . 5.000 3.979 3.979 3.979 . 0 0 "[ ]" 1
455 1 49 ASP H 1 49 ASP QB 3.000 . 4.300 2.162 2.162 2.162 . 0 0 "[ ]" 1
456 1 49 ASP H 1 50 ALA H 2.500 . 2.700 2.538 2.538 2.538 . 0 0 "[ ]" 1
457 1 49 ASP H 1 50 ALA MB 4.000 . 6.300 4.184 4.184 4.184 . 0 0 "[ ]" 1
458 1 49 ASP HA 1 50 ALA H 4.000 . 5.000 3.515 3.515 3.515 . 0 0 "[ ]" 1
459 1 49 ASP QB 1 50 ALA H 4.000 . 6.000 2.865 2.865 2.865 . 0 0 "[ ]" 1
460 1 50 ALA H 1 50 ALA MB 3.000 . 3.600 2.128 2.128 2.128 . 0 0 "[ ]" 1
461 1 50 ALA HA 1 51 PRO QG 4.000 . 6.000 3.920 3.920 3.920 . 0 0 "[ ]" 1
462 1 50 ALA HA 1 51 PRO QD 2.500 . 3.700 1.968 1.968 1.968 . 0 0 "[ ]" 1
463 1 50 ALA MB 1 51 PRO QD 4.000 . 6.300 2.548 2.548 2.548 . 0 0 "[ ]" 1
464 1 50 ALA MB 1 54 LEU QD 4.000 . 7.700 2.059 2.059 2.059 . 0 0 "[ ]" 1
465 1 50 ALA MB 1 55 LEU H 4.000 . 6.300 4.595 4.595 4.595 . 0 0 "[ ]" 1
466 1 50 ALA MB 1 55 LEU HG 4.000 . 5.300 4.179 4.179 4.179 . 0 0 "[ ]" 1
467 1 50 ALA MB 1 55 LEU QD 4.000 . 7.700 3.970 3.970 3.970 . 0 0 "[ ]" 1
468 1 51 PRO HA 1 52 LYS H 2.500 . 2.700 2.722 2.722 2.722 0.022 1 0 "[ ]" 1
469 1 51 PRO QB 1 52 LYS H 4.000 . 6.000 2.144 2.144 2.144 . 0 0 "[ ]" 1
470 1 51 PRO QB 1 53 GLU H 4.000 . 6.000 2.294 2.294 2.294 . 0 0 "[ ]" 1
471 1 51 PRO QD 1 54 LEU QB 4.000 . 7.000 2.331 2.331 2.331 . 0 0 "[ ]" 1
472 1 51 PRO QD 1 54 LEU QD 4.000 . 8.400 1.953 1.953 1.953 . 0 0 "[ ]" 1
473 1 52 LYS H 1 52 LYS HA 3.000 . 3.300 2.966 2.966 2.966 . 0 0 "[ ]" 1
474 1 52 LYS H 1 52 LYS QB 3.000 . 4.300 2.273 2.273 2.273 . 0 0 "[ ]" 1
475 1 52 LYS H 1 52 LYS QG 4.000 . 6.000 2.919 2.919 2.919 . 0 0 "[ ]" 1
476 1 52 LYS H 1 52 LYS QD 4.000 . 6.000 3.960 3.960 3.960 . 0 0 "[ ]" 1
477 1 52 LYS H 1 53 GLU H 4.000 . 5.000 2.227 2.227 2.227 . 0 0 "[ ]" 1
478 1 52 LYS QG 1 53 GLU H 4.000 . 6.000 4.386 4.386 4.386 . 0 0 "[ ]" 1
479 1 53 GLU H 1 53 GLU QB 3.000 . 4.300 2.246 2.246 2.246 . 0 0 "[ ]" 1
480 1 53 GLU H 1 53 GLU QG 4.000 . 6.000 3.021 3.021 3.021 . 0 0 "[ ]" 1
481 1 53 GLU H 1 54 LEU H 4.000 . 5.000 3.011 3.011 3.011 . 0 0 "[ ]" 1
482 1 53 GLU HA 1 54 LEU QD 4.000 . 7.400 5.369 5.369 5.369 . 0 0 "[ ]" 1
483 1 53 GLU HA 1 56 GLN QB 3.000 . 4.300 3.219 3.219 3.219 . 0 0 "[ ]" 1
484 1 54 LEU H 1 54 LEU HA 3.000 . 3.300 2.985 2.985 2.985 . 0 0 "[ ]" 1
485 1 54 LEU H 1 54 LEU HG 4.000 . 5.000 4.569 4.569 4.569 . 0 0 "[ ]" 1
486 1 54 LEU H 1 54 LEU QB 2.500 . 3.700 2.458 2.458 2.458 . 0 0 "[ ]" 1
487 1 54 LEU H 1 54 LEU QD 2.500 . 5.100 3.777 3.777 3.777 . 0 0 "[ ]" 1
488 1 54 LEU HA 1 54 LEU QB 2.500 . 3.700 2.464 2.464 2.464 . 0 0 "[ ]" 1
489 1 54 LEU HA 1 54 LEU QD 4.000 . 7.400 2.057 2.057 2.057 . 0 0 "[ ]" 1
490 1 54 LEU H 1 55 LEU H 3.000 . 4.000 2.162 2.162 2.162 . 0 0 "[ ]" 1
491 1 54 LEU HA 1 55 LEU H 4.000 . 5.000 3.568 3.568 3.568 . 0 0 "[ ]" 1
492 1 54 LEU QB 1 55 LEU H 4.000 . 6.000 2.506 2.506 2.506 . 0 0 "[ ]" 1
493 1 54 LEU QD 1 55 LEU H 4.000 . 8.400 4.022 4.022 4.022 . 0 0 "[ ]" 1
494 1 54 LEU HA 1 56 GLN QB 3.000 . 4.300 3.761 3.761 3.761 . 0 0 "[ ]" 1
495 1 54 LEU HA 1 56 GLN QG 4.000 . 6.000 5.416 5.416 5.416 . 0 0 "[ ]" 1
496 1 55 LEU H 1 55 LEU HA 3.000 . 3.300 2.858 2.858 2.858 . 0 0 "[ ]" 1
497 1 55 LEU H 1 55 LEU HG 2.500 . 2.700 2.251 2.251 2.251 . 0 0 "[ ]" 1
498 1 55 LEU H 1 55 LEU QB 2.500 . 3.700 2.425 2.425 2.425 . 0 0 "[ ]" 1
499 1 55 LEU H 1 55 LEU QD 4.000 . 7.400 3.025 3.025 3.025 . 0 0 "[ ]" 1
500 1 55 LEU H 1 56 GLN H 3.000 . 3.300 2.644 2.644 2.644 . 0 0 "[ ]" 1
501 1 55 LEU HA 1 56 GLN H 4.000 . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 1
502 1 55 LEU HG 1 56 GLN H 4.000 . 5.000 4.476 4.476 4.476 . 0 0 "[ ]" 1
503 1 55 LEU QB 1 56 GLN H 4.000 . 6.000 3.008 3.008 3.008 . 0 0 "[ ]" 1
504 1 55 LEU QD 1 56 GLN H 4.000 . 8.400 4.284 4.284 4.284 . 0 0 "[ ]" 1
505 1 55 LEU HA 1 58 LEU H 4.000 . 5.000 3.253 3.253 3.253 . 0 0 "[ ]" 1
506 1 56 GLN H 1 56 GLN HA 3.000 . 3.300 2.756 2.756 2.756 . 0 0 "[ ]" 1
507 1 56 GLN H 1 56 GLN QB 3.000 . 4.300 2.022 2.022 2.022 . 0 0 "[ ]" 1
508 1 56 GLN H 1 56 GLN QG 4.000 . 6.000 3.085 3.085 3.085 . 0 0 "[ ]" 1
509 1 56 GLN HA 1 56 GLN QB 2.500 . 3.700 2.552 2.552 2.552 . 0 0 "[ ]" 1
510 1 56 GLN H 1 57 MET H 3.000 . 3.300 3.027 3.027 3.027 . 0 0 "[ ]" 1
511 1 56 GLN HA 1 57 MET H 4.000 . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 1
512 1 56 GLN QB 1 57 MET H 4.000 . 6.000 2.534 2.534 2.534 . 0 0 "[ ]" 1
513 1 57 MET H 1 57 MET QB 3.000 . 4.300 2.145 2.145 2.145 . 0 0 "[ ]" 1
514 1 57 MET H 1 57 MET QG 4.000 . 6.000 2.956 2.956 2.956 . 0 0 "[ ]" 1
515 1 57 MET HA 1 57 MET ME 4.000 . 5.300 4.366 4.366 4.366 . 0 0 "[ ]" 1
516 1 57 MET HA 1 57 MET QB 2.500 . 3.700 2.513 2.513 2.513 . 0 0 "[ ]" 1
517 1 57 MET HA 1 57 MET QG 3.000 . 4.300 1.989 1.989 1.989 . 0 0 "[ ]" 1
518 1 57 MET H 1 58 LEU H 2.500 . 2.700 2.710 2.710 2.710 0.010 1 0 "[ ]" 1
519 1 57 MET HA 1 58 LEU H 4.000 . 5.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
520 1 57 MET QB 1 58 LEU H 4.000 . 6.000 2.753 2.753 2.753 . 0 0 "[ ]" 1
521 1 57 MET HA 1 60 LYS H 4.000 . 5.000 3.510 3.510 3.510 . 0 0 "[ ]" 1
522 1 58 LEU H 1 58 LEU HA 3.000 . 3.300 2.853 2.853 2.853 . 0 0 "[ ]" 1
523 1 58 LEU H 1 58 LEU HG 4.000 . 5.000 4.412 4.412 4.412 . 0 0 "[ ]" 1
524 1 58 LEU H 1 58 LEU QB 3.000 . 4.300 2.219 2.219 2.219 . 0 0 "[ ]" 1
525 1 58 LEU H 1 58 LEU QD 4.000 . 7.400 3.615 3.615 3.615 . 0 0 "[ ]" 1
526 1 58 LEU HA 1 58 LEU HG 4.000 . 5.000 2.289 2.289 2.289 . 0 0 "[ ]" 1
527 1 58 LEU HA 1 58 LEU QD 4.000 . 7.400 2.535 2.535 2.535 . 0 0 "[ ]" 1
528 1 58 LEU H 1 59 GLU H 4.000 . 5.000 2.644 2.644 2.644 . 0 0 "[ ]" 1
529 1 58 LEU HA 1 59 GLU H 3.000 . 3.300 3.464 3.464 3.464 0.164 1 0 "[ ]" 1
530 1 58 LEU QB 1 59 GLU H 4.000 . 6.000 2.887 2.887 2.887 . 0 0 "[ ]" 1
531 1 58 LEU QD 1 59 GLU H 4.000 . 8.400 4.138 4.138 4.138 . 0 0 "[ ]" 1
532 1 59 GLU H 1 59 GLU QB 3.000 . 4.300 2.387 2.387 2.387 . 0 0 "[ ]" 1
533 1 59 GLU H 1 59 GLU QG 4.000 . 6.000 3.534 3.534 3.534 . 0 0 "[ ]" 1
534 1 59 GLU H 1 60 LYS H 4.000 . 5.000 2.600 2.600 2.600 . 0 0 "[ ]" 1
535 1 59 GLU HA 1 60 LYS H 4.000 . 5.000 2.933 2.933 2.933 . 0 0 "[ ]" 1
536 1 59 GLU QB 1 60 LYS H 4.000 . 6.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
537 1 60 LYS H 1 60 LYS QG 4.000 . 7.000 3.538 3.538 3.538 . 0 0 "[ ]" 1
538 1 60 LYS H 1 60 LYS QD 4.000 . 6.000 4.431 4.431 4.431 . 0 0 "[ ]" 1
539 1 60 LYS H 1 60 LYS QE 4.000 . 6.000 5.205 5.205 5.205 . 0 0 "[ ]" 1
540 1 60 LYS HA 1 61 GLN H 4.000 . 5.000 2.216 2.216 2.216 . 0 0 "[ ]" 1
541 1 61 GLN H 1 61 GLN HA 3.000 . 3.300 2.989 2.989 2.989 . 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 28
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.083
_Distance_constraint_stats_list.Viol_max 0.043
_Distance_constraint_stats_list.Viol_rms 0.0092
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0166
_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 VAL 0.000 0.000 . 0 "[ ]"
1 5 PHE 0.034 0.019 1 0 "[ ]"
1 7 TYR 0.002 0.002 1 0 "[ ]"
1 10 GLU 0.002 0.002 1 0 "[ ]"
1 12 LYS 0.034 0.019 1 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 21 LYS 0.000 0.000 . 0 "[ ]"
1 23 TRP 0.043 0.043 1 0 "[ ]"
1 29 ILE 0.004 0.004 1 0 "[ ]"
1 30 SER 0.043 0.043 1 0 "[ ]"
1 31 PHE 0.000 0.000 . 0 "[ ]"
1 32 THR 0.000 0.000 . 0 "[ ]"
1 33 TYR 0.000 0.000 . 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 43 GLY 0.000 0.000 . 0 "[ ]"
1 45 VAL 0.004 0.004 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 VAL H 1 14 VAL O 2.000 . 2.400 2.398 2.398 2.398 . 0 0 "[ ]" 2
2 1 3 VAL N 1 14 VAL O 2.800 2.600 3.400 3.353 3.353 3.353 . 0 0 "[ ]" 2
3 1 3 VAL O 1 14 VAL H 2.000 . 2.400 2.239 2.239 2.239 . 0 0 "[ ]" 2
4 1 3 VAL O 1 14 VAL N 2.800 2.600 3.400 3.148 3.148 3.148 . 0 0 "[ ]" 2
5 1 5 PHE H 1 12 LYS O 2.000 . 2.400 2.419 2.419 2.419 0.019 1 0 "[ ]" 2
6 1 5 PHE N 1 12 LYS O 2.800 2.600 3.400 3.192 3.192 3.192 . 0 0 "[ ]" 2
7 1 5 PHE O 1 12 LYS H 2.000 . 2.400 2.415 2.415 2.415 0.015 1 0 "[ ]" 2
8 1 5 PHE O 1 12 LYS N 2.800 2.600 3.400 3.221 3.221 3.221 . 0 0 "[ ]" 2
9 1 7 TYR H 1 10 GLU O 2.000 . 2.400 2.270 2.270 2.270 . 0 0 "[ ]" 2
10 1 7 TYR N 1 10 GLU O 2.800 2.600 3.400 3.247 3.247 3.247 . 0 0 "[ ]" 2
11 1 7 TYR O 1 10 GLU H 2.000 . 2.400 2.402 2.402 2.402 0.002 1 0 "[ ]" 2
12 1 7 TYR O 1 10 GLU N 2.800 2.600 3.400 3.005 3.005 3.005 . 0 0 "[ ]" 2
13 1 21 LYS O 1 32 THR H 2.000 . 2.400 2.373 2.373 2.373 . 0 0 "[ ]" 2
14 1 21 LYS O 1 32 THR N 2.800 2.600 3.400 3.249 3.249 3.249 . 0 0 "[ ]" 2
15 1 23 TRP H 1 30 SER O 2.000 . 2.400 2.282 2.282 2.282 . 0 0 "[ ]" 2
16 1 23 TRP N 1 30 SER O 2.800 2.600 3.400 3.212 3.212 3.212 . 0 0 "[ ]" 2
17 1 23 TRP O 1 30 SER H 2.000 . 2.400 2.443 2.443 2.443 0.043 1 0 "[ ]" 2
18 1 23 TRP O 1 30 SER N 2.800 2.600 3.400 3.386 3.386 3.386 . 0 0 "[ ]" 2
19 1 29 ILE O 1 45 VAL H 2.000 . 2.400 2.404 2.404 2.404 0.004 1 0 "[ ]" 2
20 1 29 ILE O 1 45 VAL N 2.800 2.600 3.400 2.897 2.897 2.897 . 0 0 "[ ]" 2
21 1 29 ILE H 1 45 VAL O 2.000 . 2.400 2.209 2.209 2.209 . 0 0 "[ ]" 2
22 1 29 ILE N 1 45 VAL O 2.800 2.600 3.400 3.096 3.096 3.096 . 0 0 "[ ]" 2
23 1 31 PHE O 1 43 GLY H 2.000 . 2.400 2.356 2.356 2.356 . 0 0 "[ ]" 2
24 1 31 PHE O 1 43 GLY N 2.800 2.600 3.400 3.236 3.236 3.236 . 0 0 "[ ]" 2
25 1 31 PHE H 1 43 GLY O 2.000 . 2.400 2.261 2.261 2.261 . 0 0 "[ ]" 2
26 1 31 PHE N 1 43 GLY O 2.800 2.600 3.400 3.134 3.134 3.134 . 0 0 "[ ]" 2
27 1 33 TYR H 1 41 GLY O 2.000 . 2.400 2.366 2.366 2.366 . 0 0 "[ ]" 2
28 1 33 TYR N 1 41 GLY O 2.800 2.600 3.400 3.277 3.277 3.277 . 0 0 "[ ]" 2
stop_
save_
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