NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
481336 |
1bo0   |
4177 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bo0
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 798
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 9.810
_Distance_constraint_stats_list.Viol_max 1.039
_Distance_constraint_stats_list.Viol_rms 0.0717
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.1752
_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 GLN 0.000 0.000 . 0 "[ ]"
1 2 PRO 0.000 0.000 . 0 "[ ]"
1 3 VAL 0.608 0.608 1 1 [+]
1 4 GLY 0.608 0.608 1 1 [+]
1 5 ILE 0.000 0.000 . 0 "[ ]"
1 6 ASN 0.000 0.000 . 0 "[ ]"
1 7 THR 0.130 0.130 1 0 "[ ]"
1 8 SER 0.130 0.130 1 0 "[ ]"
1 9 THR 0.554 0.554 1 1 [+]
1 10 THR 0.050 0.050 1 0 "[ ]"
1 11 CYS 0.604 0.554 1 1 [+]
1 12 CYS 0.083 0.083 1 0 "[ ]"
1 13 TYR 0.000 0.000 . 0 "[ ]"
1 14 ARG 0.174 0.174 1 0 "[ ]"
1 15 PHE 0.456 0.456 1 0 "[ ]"
1 16 ILE 1.247 0.556 1 1 [+]
1 17 ASN 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.000 0.000 . 0 "[ ]"
1 19 LYS 0.026 0.026 1 0 "[ ]"
1 20 ILE 0.617 0.495 1 0 "[ ]"
1 21 PRO 0.000 0.000 . 0 "[ ]"
1 22 LYS 0.000 0.000 . 0 "[ ]"
1 23 GLN 0.061 0.061 1 0 "[ ]"
1 24 ARG 0.061 0.061 1 0 "[ ]"
1 25 LEU 0.631 0.495 1 0 "[ ]"
1 26 GLU 0.209 0.128 1 0 "[ ]"
1 27 SER 0.151 0.082 1 0 "[ ]"
1 28 TYR 0.533 0.464 1 0 "[ ]"
1 29 ARG 0.136 0.136 1 0 "[ ]"
1 30 ARG 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 THR 0.000 0.000 . 0 "[ ]"
1 33 SER 0.084 0.050 1 0 "[ ]"
1 34 SER 0.050 0.050 1 0 "[ ]"
1 35 HIS 0.000 0.000 . 0 "[ ]"
1 36 CYS 0.000 0.000 . 0 "[ ]"
1 37 PRO 0.000 0.000 . 0 "[ ]"
1 38 ARG 0.000 0.000 . 0 "[ ]"
1 39 GLU 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.538 0.456 1 0 "[ ]"
1 41 VAL 0.978 0.464 1 0 "[ ]"
1 42 ILE 1.175 1.039 1 1 [+]
1 43 PHE 0.035 0.035 1 0 "[ ]"
1 44 LYS 0.000 0.000 . 0 "[ ]"
1 45 THR 0.756 0.551 1 1 [+]
1 46 LYS 0.015 0.015 1 0 "[ ]"
1 47 LEU 0.015 0.015 1 0 "[ ]"
1 48 ASP 0.000 0.000 . 0 "[ ]"
1 49 LYS 0.668 0.581 1 1 [+]
1 50 GLU 0.215 0.126 1 0 "[ ]"
1 51 ILE 2.171 1.039 1 1 [+]
1 52 CYS 0.023 0.023 1 0 "[ ]"
1 53 ALA 0.000 0.000 . 0 "[ ]"
1 54 ASP 0.160 0.145 1 0 "[ ]"
1 55 PRO 0.000 0.000 . 0 "[ ]"
1 56 THR 0.348 0.256 1 0 "[ ]"
1 57 GLN 0.103 0.077 1 0 "[ ]"
1 58 LYS 0.000 0.000 . 0 "[ ]"
1 59 TRP 1.467 0.556 1 1 [+]
1 60 VAL 0.909 0.309 1 0 "[ ]"
1 61 GLN 0.013 0.013 1 0 "[ ]"
1 62 ASP 0.336 0.222 1 0 "[ ]"
1 63 PHE 0.395 0.309 1 0 "[ ]"
1 64 MET 0.167 0.098 1 0 "[ ]"
1 65 LYS 0.217 0.088 1 0 "[ ]"
1 66 HIS 0.034 0.034 1 0 "[ ]"
1 67 LEU 0.012 0.012 1 0 "[ ]"
1 68 ASP 0.160 0.088 1 0 "[ ]"
1 69 LYS 0.110 0.072 1 0 "[ ]"
1 70 LYS 0.061 0.038 1 0 "[ ]"
1 71 THR 0.071 0.071 1 0 "[ ]"
1 72 GLN 0.103 0.071 1 0 "[ ]"
1 73 THR 0.093 0.093 1 0 "[ ]"
1 74 PRO 0.000 0.000 . 0 "[ ]"
1 75 LYS 0.000 0.000 . 0 "[ ]"
1 76 LEU 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 PRO HA 1 2 PRO HB3 3.000 . 3.500 2.303 2.303 2.303 . 0 0 "[ ]" 1
2 1 2 PRO HA 1 3 VAL H 4.000 . 5.000 2.841 2.841 2.841 . 0 0 "[ ]" 1
3 1 1 GLN HA 1 2 PRO HD3 3.000 . 3.500 2.378 2.378 2.378 . 0 0 "[ ]" 1
4 1 1 GLN HA 1 2 PRO HD2 3.000 . 3.500 2.395 2.395 2.395 . 0 0 "[ ]" 1
5 1 3 VAL HA 1 3 VAL HB 3.000 . 3.500 2.617 2.617 2.617 . 0 0 "[ ]" 1
6 1 3 VAL H 1 3 VAL HA 3.000 . 3.500 2.935 2.935 2.935 . 0 0 "[ ]" 1
7 1 3 VAL HA 1 3 VAL MG2 3.000 . 4.500 3.205 3.205 3.205 . 0 0 "[ ]" 1
8 1 3 VAL HA 1 4 GLY H 2.400 . 2.700 3.308 3.308 3.308 0.608 1 1 [+] 1
9 1 3 VAL H 1 3 VAL HB 4.000 . 5.000 3.640 3.640 3.640 . 0 0 "[ ]" 1
10 1 3 VAL HA 1 3 VAL MG1 3.000 . 4.500 2.149 2.149 2.149 . 0 0 "[ ]" 1
11 1 3 VAL H 1 3 VAL MG2 3.000 . 4.500 1.954 1.954 1.954 . 0 0 "[ ]" 1
12 1 4 GLY H 1 5 ILE H 4.000 . 5.000 1.817 1.817 1.817 . 0 0 "[ ]" 1
13 1 4 GLY H 1 4 GLY QA 2.400 . 3.700 2.531 2.531 2.531 . 0 0 "[ ]" 1
14 1 4 GLY QA 1 5 ILE H 2.400 . 3.700 2.997 2.997 2.997 . 0 0 "[ ]" 1
15 1 5 ILE HA 1 5 ILE HB 3.000 . 3.500 3.044 3.044 3.044 . 0 0 "[ ]" 1
16 1 5 ILE H 1 5 ILE HA 3.000 . 3.500 2.913 2.913 2.913 . 0 0 "[ ]" 1
17 1 5 ILE HA 1 5 ILE MG 3.000 . 4.500 2.367 2.367 2.367 . 0 0 "[ ]" 1
18 1 5 ILE HA 1 6 ASN H 3.000 . 3.500 2.245 2.245 2.245 . 0 0 "[ ]" 1
19 1 5 ILE H 1 5 ILE HB 3.000 . 3.500 2.373 2.373 2.373 . 0 0 "[ ]" 1
20 1 5 ILE HB 1 6 ASN H 4.000 . 5.000 4.497 4.497 4.497 . 0 0 "[ ]" 1
21 1 5 ILE H 1 6 ASN H 4.000 . 5.000 4.261 4.261 4.261 . 0 0 "[ ]" 1
22 1 5 ILE HA 1 5 ILE MD 3.000 . 4.500 3.366 3.366 3.366 . 0 0 "[ ]" 1
23 1 5 ILE HB 1 5 ILE MD 3.000 . 4.500 1.997 1.997 1.997 . 0 0 "[ ]" 1
24 1 5 ILE MD 1 5 ILE HG13 2.400 . 3.700 2.109 2.109 2.109 . 0 0 "[ ]" 1
25 1 5 ILE MD 1 5 ILE HG12 2.400 . 3.700 2.107 2.107 2.107 . 0 0 "[ ]" 1
26 1 5 ILE H 1 5 ILE HG13 4.000 . 5.000 3.008 3.008 3.008 . 0 0 "[ ]" 1
27 1 5 ILE H 1 5 ILE HG12 4.000 . 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
28 1 5 ILE H 1 5 ILE MG 3.000 . 4.500 3.731 3.731 3.731 . 0 0 "[ ]" 1
29 1 5 ILE MG 1 6 ASN H 3.000 . 4.500 3.393 3.393 3.393 . 0 0 "[ ]" 1
30 1 6 ASN H 1 6 ASN HA 3.000 . 3.500 2.921 2.921 2.921 . 0 0 "[ ]" 1
31 1 6 ASN HA 1 7 THR H 3.000 . 3.500 2.332 2.332 2.332 . 0 0 "[ ]" 1
32 1 6 ASN HA 1 6 ASN HB3 3.000 . 3.500 2.823 2.823 2.823 . 0 0 "[ ]" 1
33 1 6 ASN H 1 6 ASN HB3 3.000 . 3.500 3.255 3.255 3.255 . 0 0 "[ ]" 1
34 1 6 ASN HA 1 6 ASN HB2 3.000 . 3.500 2.904 2.904 2.904 . 0 0 "[ ]" 1
35 1 6 ASN H 1 6 ASN HB2 3.000 . 3.500 1.998 1.998 1.998 . 0 0 "[ ]" 1
36 1 7 THR H 1 7 THR HA 3.000 . 3.500 2.963 2.963 2.963 . 0 0 "[ ]" 1
37 1 7 THR HA 1 7 THR MG 2.400 . 3.700 2.374 2.374 2.374 . 0 0 "[ ]" 1
38 1 7 THR HA 1 8 SER H 3.000 . 3.500 2.501 2.501 2.501 . 0 0 "[ ]" 1
39 1 7 THR HB 1 7 THR MG 2.400 . 3.700 2.123 2.123 2.123 . 0 0 "[ ]" 1
40 1 6 ASN H 1 7 THR H 4.000 . 5.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
41 1 7 THR H 1 8 SER H 3.000 . 3.500 3.630 3.630 3.630 0.130 1 0 "[ ]" 1
42 1 7 THR H 1 7 THR MG 3.000 . 4.500 2.425 2.425 2.425 . 0 0 "[ ]" 1
43 1 7 THR MG 1 8 SER H 4.000 . 6.000 4.309 4.309 4.309 . 0 0 "[ ]" 1
44 1 8 SER H 1 8 SER HA 3.000 . 3.500 2.980 2.980 2.980 . 0 0 "[ ]" 1
45 1 8 SER HA 1 8 SER QB 2.400 . 3.700 2.203 2.203 2.203 . 0 0 "[ ]" 1
46 1 8 SER HA 1 9 THR H 4.000 . 5.000 2.606 2.606 2.606 . 0 0 "[ ]" 1
47 1 8 SER H 1 8 SER QB 3.000 . 4.500 3.034 3.034 3.034 . 0 0 "[ ]" 1
48 1 9 THR HA 1 9 THR HB 3.000 . 3.500 2.769 2.769 2.769 . 0 0 "[ ]" 1
49 1 9 THR H 1 9 THR HA 3.000 . 3.500 2.950 2.950 2.950 . 0 0 "[ ]" 1
50 1 9 THR HA 1 9 THR MG 2.400 . 3.700 1.961 1.961 1.961 . 0 0 "[ ]" 1
51 1 9 THR HA 1 10 THR H 3.000 . 3.500 2.647 2.647 2.647 . 0 0 "[ ]" 1
52 1 9 THR H 1 9 THR HB 3.000 . 3.500 3.349 3.349 3.349 . 0 0 "[ ]" 1
53 1 9 THR H 1 10 THR H 4.000 . 5.000 4.494 4.494 4.494 . 0 0 "[ ]" 1
54 1 9 THR H 1 9 THR MG 3.000 . 4.500 3.182 3.182 3.182 . 0 0 "[ ]" 1
55 1 9 THR MG 1 10 THR H 4.000 . 6.000 2.959 2.959 2.959 . 0 0 "[ ]" 1
56 1 9 THR MG 1 11 CYS H 4.000 . 6.000 6.554 6.554 6.554 0.554 1 1 [+] 1
57 1 9 THR MG 1 42 ILE MD 3.000 . 5.500 3.798 3.798 3.798 . 0 0 "[ ]" 1
58 1 10 THR HA 1 10 THR HB 3.000 . 3.500 2.457 2.457 2.457 . 0 0 "[ ]" 1
59 1 10 THR H 1 10 THR HA 3.000 . 3.500 2.932 2.932 2.932 . 0 0 "[ ]" 1
60 1 10 THR HA 1 10 THR MG 3.000 . 4.500 3.214 3.214 3.214 . 0 0 "[ ]" 1
61 1 10 THR HA 1 11 CYS H 3.000 . 3.500 2.785 2.785 2.785 . 0 0 "[ ]" 1
62 1 10 THR H 1 10 THR HB 3.000 . 3.500 3.435 3.435 3.435 . 0 0 "[ ]" 1
63 1 10 THR HB 1 10 THR MG 2.400 . 3.700 2.143 2.143 2.143 . 0 0 "[ ]" 1
64 1 10 THR HB 1 11 CYS H 3.000 . 3.500 3.550 3.550 3.550 0.050 1 0 "[ ]" 1
65 1 10 THR H 1 11 CYS H 4.000 . 5.000 4.333 4.333 4.333 . 0 0 "[ ]" 1
66 1 10 THR H 1 10 THR MG 4.000 . 6.000 2.438 2.438 2.438 . 0 0 "[ ]" 1
67 1 10 THR MG 1 11 CYS H 3.000 . 4.500 2.910 2.910 2.910 . 0 0 "[ ]" 1
68 1 11 CYS H 1 11 CYS HA 3.000 . 3.500 2.975 2.975 2.975 . 0 0 "[ ]" 1
69 1 11 CYS HA 1 11 CYS HB3 3.000 . 3.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
70 1 11 CYS HA 1 12 CYS H 4.000 . 5.000 2.593 2.593 2.593 . 0 0 "[ ]" 1
71 1 11 CYS HA 1 31 THR MG 3.000 . 4.500 2.323 2.323 2.323 . 0 0 "[ ]" 1
72 1 11 CYS H 1 11 CYS HB3 4.000 . 5.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
73 1 11 CYS HB3 1 12 CYS H 3.000 . 3.500 2.149 2.149 2.149 . 0 0 "[ ]" 1
74 1 11 CYS HA 1 11 CYS HB2 3.000 . 3.500 3.035 3.035 3.035 . 0 0 "[ ]" 1
75 1 11 CYS H 1 11 CYS HB2 3.000 . 3.500 2.304 2.304 2.304 . 0 0 "[ ]" 1
76 1 11 CYS HB2 1 12 CYS H 3.000 . 3.500 3.390 3.390 3.390 . 0 0 "[ ]" 1
77 1 12 CYS HA 1 13 TYR H 3.000 . 3.500 2.210 2.210 2.210 . 0 0 "[ ]" 1
78 1 12 CYS HA 1 14 ARG H 4.000 . 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
79 1 12 CYS H 1 12 CYS QB . . 3.500 3.192 3.192 3.192 . 0 0 "[ ]" 1
80 1 12 CYS QB 1 40 ALA MB 3.000 . 4.500 4.583 4.583 4.583 0.083 1 0 "[ ]" 1
81 1 13 TYR HA 1 13 TYR HB3 3.000 . 3.500 2.488 2.488 2.488 . 0 0 "[ ]" 1
82 1 13 TYR HA 1 13 TYR HB2 3.000 . 3.500 3.033 3.033 3.033 . 0 0 "[ ]" 1
83 1 13 TYR HA 1 13 TYR QD 3.000 . 5.700 2.720 2.720 2.720 . 0 0 "[ ]" 1
84 1 13 TYR HA 1 14 ARG H 4.000 . 5.000 3.095 3.095 3.095 . 0 0 "[ ]" 1
85 1 13 TYR H 1 14 ARG H 3.000 . 3.500 2.849 2.849 2.849 . 0 0 "[ ]" 1
86 1 13 TYR QB 1 14 ARG H 4.000 . 6.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
87 1 13 TYR HB3 1 13 TYR QD 3.000 . 5.700 2.455 2.455 2.455 . 0 0 "[ ]" 1
88 1 13 TYR HB2 1 13 TYR QD 3.000 . 5.700 2.372 2.372 2.372 . 0 0 "[ ]" 1
89 1 14 ARG HA 1 14 ARG HB3 3.000 . 3.500 2.529 2.529 2.529 . 0 0 "[ ]" 1
90 1 14 ARG HA 1 14 ARG HB2 3.000 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
91 1 14 ARG HA 1 14 ARG QG 3.000 . 4.500 2.316 2.316 2.316 . 0 0 "[ ]" 1
92 1 14 ARG HA 1 15 PHE H 2.400 . 2.700 2.185 2.185 2.185 . 0 0 "[ ]" 1
93 1 14 ARG QB 1 15 PHE H 3.000 . 4.500 3.429 3.429 3.429 . 0 0 "[ ]" 1
94 1 14 ARG H 1 14 ARG HB3 4.000 . 5.000 3.576 3.576 3.576 . 0 0 "[ ]" 1
95 1 14 ARG HB3 1 14 ARG QG 2.400 . 3.700 2.354 2.354 2.354 . 0 0 "[ ]" 1
96 1 14 ARG H 1 14 ARG HB2 4.000 . 5.000 2.303 2.303 2.303 . 0 0 "[ ]" 1
97 1 14 ARG HB2 1 14 ARG QG 2.400 . 3.700 2.365 2.365 2.365 . 0 0 "[ ]" 1
98 1 14 ARG HB3 1 14 ARG QD 3.000 . 4.500 2.394 2.394 2.394 . 0 0 "[ ]" 1
99 1 14 ARG HB2 1 14 ARG QD 3.000 . 4.500 2.401 2.401 2.401 . 0 0 "[ ]" 1
100 1 14 ARG H 1 14 ARG QG 3.000 . 4.500 2.507 2.507 2.507 . 0 0 "[ ]" 1
101 1 14 ARG QG 1 15 PHE H 4.000 . 6.000 4.139 4.139 4.139 . 0 0 "[ ]" 1
102 1 15 PHE H 1 15 PHE HA 3.000 . 3.500 2.995 2.995 2.995 . 0 0 "[ ]" 1
103 1 15 PHE HA 1 16 ILE H 3.000 . 3.500 2.227 2.227 2.227 . 0 0 "[ ]" 1
104 1 15 PHE HA 1 54 ASP H 4.000 . 5.000 3.284 3.284 3.284 . 0 0 "[ ]" 1
105 1 15 PHE H 1 15 PHE HB3 4.000 . 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
106 1 15 PHE HB3 1 15 PHE QD 3.000 . 5.700 2.406 2.406 2.406 . 0 0 "[ ]" 1
107 1 15 PHE HA 1 15 PHE HB2 3.000 . 3.500 3.038 3.038 3.038 . 0 0 "[ ]" 1
108 1 15 PHE H 1 15 PHE HB2 3.000 . 3.500 2.386 2.386 2.386 . 0 0 "[ ]" 1
109 1 15 PHE HB2 1 15 PHE QD 3.000 . 5.700 2.412 2.412 2.412 . 0 0 "[ ]" 1
110 1 15 PHE HA 1 15 PHE QD 3.000 . 5.700 2.900 2.900 2.900 . 0 0 "[ ]" 1
111 1 15 PHE H 1 15 PHE QD 4.000 . 7.200 2.333 2.333 2.333 . 0 0 "[ ]" 1
112 1 15 PHE QD 1 53 ALA MB 4.000 . 8.200 6.044 6.044 6.044 . 0 0 "[ ]" 1
113 1 15 PHE QD 1 54 ASP QB 4.000 . 8.200 2.158 2.158 2.158 . 0 0 "[ ]" 1
114 1 15 PHE QE 1 40 ALA HA 3.000 . 5.700 5.162 5.162 5.162 . 0 0 "[ ]" 1
115 1 15 PHE QE 1 40 ALA MB 3.000 . 6.700 4.348 4.348 4.348 . 0 0 "[ ]" 1
116 1 15 PHE QE 1 54 ASP HA 4.000 . 7.200 3.464 3.464 3.464 . 0 0 "[ ]" 1
117 1 16 ILE HA 1 16 ILE HB 3.000 . 3.500 3.039 3.039 3.039 . 0 0 "[ ]" 1
118 1 16 ILE HA 1 16 ILE MD 3.000 . 4.500 3.841 3.841 3.841 . 0 0 "[ ]" 1
119 1 16 ILE HA 1 16 ILE HG13 3.000 . 3.500 2.911 2.911 2.911 . 0 0 "[ ]" 1
120 1 16 ILE HA 1 16 ILE HG12 3.000 . 3.500 2.582 2.582 2.582 . 0 0 "[ ]" 1
121 1 16 ILE HA 1 16 ILE MG 3.000 . 4.500 2.302 2.302 2.302 . 0 0 "[ ]" 1
122 1 16 ILE HA 1 17 ASN H 2.400 . 2.700 2.208 2.208 2.208 . 0 0 "[ ]" 1
123 1 16 ILE H 1 16 ILE HB 3.000 . 3.500 2.376 2.376 2.376 . 0 0 "[ ]" 1
124 1 16 ILE HB 1 16 ILE MD 3.000 . 4.500 2.329 2.329 2.329 . 0 0 "[ ]" 1
125 1 16 ILE HB 1 51 ILE MG 3.000 . 4.500 3.681 3.681 3.681 . 0 0 "[ ]" 1
126 1 16 ILE MD 1 20 ILE MD 4.000 . 7.000 4.932 4.932 4.932 . 0 0 "[ ]" 1
127 1 14 ARG QG 1 16 ILE QG 2.400 . 4.700 4.874 4.874 4.874 0.174 1 0 "[ ]" 1
128 1 16 ILE QG 1 51 ILE MG 3.000 . 5.500 3.544 3.544 3.544 . 0 0 "[ ]" 1
129 1 16 ILE H 1 16 ILE MG 3.000 . 4.500 3.746 3.746 3.746 . 0 0 "[ ]" 1
130 1 16 ILE MD 1 16 ILE MG 2.400 . 4.700 1.899 1.899 1.899 . 0 0 "[ ]" 1
131 1 16 ILE HG13 1 16 ILE MG 3.000 . 4.500 3.189 3.189 3.189 . 0 0 "[ ]" 1
132 1 16 ILE HG12 1 16 ILE MG 3.000 . 4.500 2.331 2.331 2.331 . 0 0 "[ ]" 1
133 1 16 ILE MG 1 17 ASN H 3.000 . 4.500 2.918 2.918 2.918 . 0 0 "[ ]" 1
134 1 16 ILE MG 1 59 TRP HH2 3.000 . 4.500 3.937 3.937 3.937 . 0 0 "[ ]" 1
135 1 16 ILE MG 1 59 TRP HZ2 3.000 . 4.500 5.017 5.017 5.017 0.517 1 1 [+] 1
136 1 17 ASN H 1 17 ASN HA 3.000 . 3.500 2.975 2.975 2.975 . 0 0 "[ ]" 1
137 1 17 ASN HA 1 17 ASN QB 2.400 . 3.700 2.430 2.430 2.430 . 0 0 "[ ]" 1
138 1 17 ASN HA 1 18 LYS H 3.000 . 3.500 3.133 3.133 3.133 . 0 0 "[ ]" 1
139 1 17 ASN H 1 18 LYS H 3.000 . 3.500 2.694 2.694 2.694 . 0 0 "[ ]" 1
140 1 17 ASN H 1 17 ASN QB 3.000 . 4.500 2.251 2.251 2.251 . 0 0 "[ ]" 1
141 1 18 LYS H 1 18 LYS HA 3.000 . 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
142 1 18 LYS HA 1 18 LYS HB3 3.000 . 3.500 2.530 2.530 2.530 . 0 0 "[ ]" 1
143 1 18 LYS HA 1 18 LYS HB2 3.000 . 3.500 3.034 3.034 3.034 . 0 0 "[ ]" 1
144 1 18 LYS HA 1 18 LYS QD 3.000 . 4.500 3.965 3.965 3.965 . 0 0 "[ ]" 1
145 1 18 LYS HA 1 19 LYS H 2.400 . 2.700 2.382 2.382 2.382 . 0 0 "[ ]" 1
146 1 18 LYS QB 1 18 LYS QD 3.000 . 5.500 2.129 2.129 2.129 . 0 0 "[ ]" 1
147 1 18 LYS QB 1 19 LYS H 4.000 . 6.000 2.658 2.658 2.658 . 0 0 "[ ]" 1
148 1 18 LYS H 1 18 LYS HB3 4.000 . 5.000 3.583 3.583 3.583 . 0 0 "[ ]" 1
149 1 18 LYS H 1 18 LYS HB2 4.000 . 5.000 2.308 2.308 2.308 . 0 0 "[ ]" 1
150 1 17 ASN H 1 18 LYS QD 4.000 . 6.000 4.786 4.786 4.786 . 0 0 "[ ]" 1
151 1 18 LYS H 1 18 LYS QD 3.000 . 4.500 3.861 3.861 3.861 . 0 0 "[ ]" 1
152 1 18 LYS QD 1 19 LYS H 4.000 . 6.000 4.712 4.712 4.712 . 0 0 "[ ]" 1
153 1 17 ASN H 1 18 LYS QG 4.000 . 6.000 3.220 3.220 3.220 . 0 0 "[ ]" 1
154 1 18 LYS H 1 18 LYS QG 4.000 . 6.000 2.533 2.533 2.533 . 0 0 "[ ]" 1
155 1 19 LYS HA 1 20 ILE H 3.000 . 3.500 2.293 2.293 2.293 . 0 0 "[ ]" 1
156 1 19 LYS H 1 19 LYS HB3 3.000 . 3.500 3.526 3.526 3.526 0.026 1 0 "[ ]" 1
157 1 19 LYS H 1 19 LYS HB2 3.000 . 3.500 2.316 2.316 2.316 . 0 0 "[ ]" 1
158 1 19 LYS H 1 19 LYS QG 3.000 . 4.500 2.138 2.138 2.138 . 0 0 "[ ]" 1
159 1 20 ILE HA 1 20 ILE HB 3.000 . 3.500 3.047 3.047 3.047 . 0 0 "[ ]" 1
160 1 20 ILE H 1 20 ILE HA 3.000 . 3.500 2.988 2.988 2.988 . 0 0 "[ ]" 1
161 1 20 ILE HA 1 20 ILE MG 3.000 . 4.500 2.381 2.381 2.381 . 0 0 "[ ]" 1
162 1 20 ILE HA 1 21 PRO HD3 3.000 . 3.500 2.347 2.347 2.347 . 0 0 "[ ]" 1
163 1 20 ILE HA 1 21 PRO HD2 3.000 . 3.500 2.354 2.354 2.354 . 0 0 "[ ]" 1
164 1 20 ILE H 1 20 ILE HB 3.000 . 3.500 2.459 2.459 2.459 . 0 0 "[ ]" 1
165 1 20 ILE HB 1 20 ILE HG13 3.000 . 3.500 2.508 2.508 2.508 . 0 0 "[ ]" 1
166 1 20 ILE HB 1 20 ILE HG12 3.000 . 3.500 3.038 3.038 3.038 . 0 0 "[ ]" 1
167 1 20 ILE HB 1 20 ILE MG 2.400 . 3.700 2.150 2.150 2.150 . 0 0 "[ ]" 1
168 1 20 ILE HB 1 21 PRO HD3 4.000 . 5.000 4.904 4.904 4.904 . 0 0 "[ ]" 1
169 1 20 ILE HB 1 21 PRO HD2 4.000 . 5.000 4.009 4.009 4.009 . 0 0 "[ ]" 1
170 1 20 ILE HB 1 20 ILE MD 3.000 . 4.500 2.307 2.307 2.307 . 0 0 "[ ]" 1
171 1 20 ILE MD 1 25 LEU HG 3.000 . 4.500 4.995 4.995 4.995 0.495 1 0 "[ ]" 1
172 1 20 ILE MD 1 25 LEU MD2 3.000 . 5.500 3.224 3.224 3.224 . 0 0 "[ ]" 1
173 1 20 ILE H 1 20 ILE QG 4.000 . 6.000 2.405 2.405 2.405 . 0 0 "[ ]" 1
174 1 20 ILE HG13 1 20 ILE MG 2.400 . 3.700 3.190 3.190 3.190 . 0 0 "[ ]" 1
175 1 20 ILE HG12 1 20 ILE MG 2.400 . 3.700 2.299 2.299 2.299 . 0 0 "[ ]" 1
176 1 20 ILE MG 1 21 PRO HD3 4.000 . 6.000 3.155 3.155 3.155 . 0 0 "[ ]" 1
177 1 20 ILE MG 1 21 PRO HD2 4.000 . 6.000 1.848 1.848 1.848 . 0 0 "[ ]" 1
178 1 20 ILE MG 1 25 LEU MD2 3.000 . 5.500 2.011 2.011 2.011 . 0 0 "[ ]" 1
179 1 21 PRO HA 1 21 PRO HB3 3.000 . 3.500 2.308 2.308 2.308 . 0 0 "[ ]" 1
180 1 21 PRO HA 1 22 LYS H 2.400 . 2.700 2.271 2.271 2.271 . 0 0 "[ ]" 1
181 1 21 PRO HB3 1 22 LYS H 4.000 . 5.000 4.402 4.402 4.402 . 0 0 "[ ]" 1
182 1 22 LYS H 1 22 LYS HA 3.000 . 3.500 2.844 2.844 2.844 . 0 0 "[ ]" 1
183 1 22 LYS HA 1 25 LEU HG 4.000 . 5.000 3.437 3.437 3.437 . 0 0 "[ ]" 1
184 1 22 LYS HA 1 25 LEU MD1 3.000 . 4.500 1.857 1.857 1.857 . 0 0 "[ ]" 1
185 1 22 LYS H 1 23 GLN H 3.000 . 3.500 2.750 2.750 2.750 . 0 0 "[ ]" 1
186 1 22 LYS QB 1 23 GLN H 4.000 . 6.000 2.492 2.492 2.492 . 0 0 "[ ]" 1
187 1 22 LYS H 1 22 LYS HB3 3.000 . 3.500 2.463 2.463 2.463 . 0 0 "[ ]" 1
188 1 22 LYS H 1 22 LYS HB2 3.000 . 3.500 2.418 2.418 2.418 . 0 0 "[ ]" 1
189 1 22 LYS H 1 22 LYS QD 4.000 . 6.000 4.299 4.299 4.299 . 0 0 "[ ]" 1
190 1 23 GLN H 1 23 GLN HA 3.000 . 3.500 2.849 2.849 2.849 . 0 0 "[ ]" 1
191 1 23 GLN HA 1 23 GLN QB 2.400 . 3.700 2.368 2.368 2.368 . 0 0 "[ ]" 1
192 1 23 GLN HA 1 23 GLN QG 3.000 . 4.500 2.400 2.400 2.400 . 0 0 "[ ]" 1
193 1 23 GLN HA 1 24 ARG H 3.000 . 3.500 3.561 3.561 3.561 0.061 1 0 "[ ]" 1
194 1 23 GLN H 1 24 ARG H 3.000 . 3.500 2.747 2.747 2.747 . 0 0 "[ ]" 1
195 1 23 GLN H 1 23 GLN QB 3.000 . 4.500 2.180 2.180 2.180 . 0 0 "[ ]" 1
196 1 23 GLN H 1 23 GLN QG 4.000 . 6.000 3.926 3.926 3.926 . 0 0 "[ ]" 1
197 1 24 ARG HA 1 24 ARG HB3 3.000 . 3.500 2.538 2.538 2.538 . 0 0 "[ ]" 1
198 1 24 ARG HA 1 24 ARG HB2 3.000 . 3.500 3.031 3.031 3.031 . 0 0 "[ ]" 1
199 1 24 ARG HA 1 25 LEU H 3.000 . 3.500 3.368 3.368 3.368 . 0 0 "[ ]" 1
200 1 24 ARG HA 1 46 LYS H 4.000 . 5.000 4.159 4.159 4.159 . 0 0 "[ ]" 1
201 1 24 ARG H 1 25 LEU H 3.000 . 3.500 2.498 2.498 2.498 . 0 0 "[ ]" 1
202 1 24 ARG H 1 24 ARG HB3 4.000 . 5.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
203 1 24 ARG H 1 24 ARG HB2 4.000 . 5.000 2.290 2.290 2.290 . 0 0 "[ ]" 1
204 1 24 ARG HA 1 24 ARG HD3 4.000 . 5.000 4.324 4.324 4.324 . 0 0 "[ ]" 1
205 1 24 ARG HA 1 24 ARG HD2 4.000 . 5.000 4.625 4.625 4.625 . 0 0 "[ ]" 1
206 1 24 ARG H 1 24 ARG QG 3.000 . 4.500 2.454 2.454 2.454 . 0 0 "[ ]" 1
207 1 25 LEU H 1 25 LEU HA 3.000 . 3.500 2.945 2.945 2.945 . 0 0 "[ ]" 1
208 1 25 LEU HA 1 25 LEU MD2 3.000 . 4.500 2.139 2.139 2.139 . 0 0 "[ ]" 1
209 1 25 LEU HA 1 26 GLU H 3.000 . 3.500 2.224 2.224 2.224 . 0 0 "[ ]" 1
210 1 25 LEU HA 1 27 SER H 4.000 . 5.000 3.802 3.802 3.802 . 0 0 "[ ]" 1
211 1 25 LEU HA 1 45 THR HA 3.000 . 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1
212 1 25 LEU H 1 25 LEU HG 4.000 . 5.000 2.805 2.805 2.805 . 0 0 "[ ]" 1
213 1 25 LEU HG 1 67 LEU MD2 3.000 . 4.500 4.314 4.314 4.314 . 0 0 "[ ]" 1
214 1 20 ILE MG 1 25 LEU HB3 4.000 . 6.000 4.303 4.303 4.303 . 0 0 "[ ]" 1
215 1 25 LEU H 1 25 LEU HB3 3.000 . 3.500 3.488 3.488 3.488 . 0 0 "[ ]" 1
216 1 25 LEU HB3 1 25 LEU MD1 3.000 . 4.500 2.492 2.492 2.492 . 0 0 "[ ]" 1
217 1 25 LEU HB3 1 25 LEU MD2 3.000 . 4.500 2.249 2.249 2.249 . 0 0 "[ ]" 1
218 1 20 ILE MG 1 25 LEU HB2 4.000 . 6.000 4.251 4.251 4.251 . 0 0 "[ ]" 1
219 1 25 LEU H 1 25 LEU HB2 3.000 . 3.500 2.151 2.151 2.151 . 0 0 "[ ]" 1
220 1 25 LEU HB2 1 25 LEU MD1 3.000 . 4.500 2.199 2.199 2.199 . 0 0 "[ ]" 1
221 1 25 LEU HB2 1 25 LEU MD2 3.000 . 4.500 3.169 3.169 3.169 . 0 0 "[ ]" 1
222 1 20 ILE MG 1 25 LEU QD 3.000 . 6.800 1.678 1.678 1.678 0.122 1 0 "[ ]" 1
223 1 21 PRO QG 1 25 LEU QD 3.000 . 6.800 3.479 3.479 3.479 . 0 0 "[ ]" 1
224 1 25 LEU QD 1 26 GLU H 3.000 . 5.800 3.401 3.401 3.401 . 0 0 "[ ]" 1
225 1 25 LEU QD 1 43 PHE QB 3.000 . 6.800 2.071 2.071 2.071 . 0 0 "[ ]" 1
226 1 25 LEU QD 1 43 PHE QD 4.000 . 9.500 2.083 2.083 2.083 . 0 0 "[ ]" 1
227 1 25 LEU QD 1 45 THR HA 3.000 . 5.800 4.495 4.495 4.495 . 0 0 "[ ]" 1
228 1 25 LEU QD 1 45 THR MG 2.400 . 6.000 4.590 4.590 4.590 . 0 0 "[ ]" 1
229 1 25 LEU QD 1 60 VAL MG2 3.000 . 6.800 5.990 5.990 5.990 . 0 0 "[ ]" 1
230 1 25 LEU QD 1 63 PHE QD 3.000 . 8.000 3.011 3.011 3.011 . 0 0 "[ ]" 1
231 1 25 LEU H 1 25 LEU MD1 4.000 . 6.000 3.457 3.457 3.457 . 0 0 "[ ]" 1
232 1 25 LEU MD1 1 25 LEU MD2 2.400 . 4.700 1.984 1.984 1.984 . 0 0 "[ ]" 1
233 1 25 LEU MD1 1 67 LEU MD1 3.000 . 5.500 3.231 3.231 3.231 . 0 0 "[ ]" 1
234 1 25 LEU H 1 25 LEU MD2 4.000 . 6.000 4.005 4.005 4.005 . 0 0 "[ ]" 1
235 1 25 LEU MD2 1 67 LEU MD1 3.000 . 5.500 2.715 2.715 2.715 . 0 0 "[ ]" 1
236 1 26 GLU H 1 26 GLU HA 3.000 . 3.500 3.003 3.003 3.003 . 0 0 "[ ]" 1
237 1 26 GLU HA 1 27 SER H 4.000 . 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
238 1 26 GLU H 1 27 SER H 3.000 . 3.500 1.984 1.984 1.984 . 0 0 "[ ]" 1
239 1 26 GLU HA 1 26 GLU HB3 3.000 . 3.500 2.559 2.559 2.559 . 0 0 "[ ]" 1
240 1 26 GLU H 1 26 GLU HB3 3.000 . 3.500 3.628 3.628 3.628 0.128 1 0 "[ ]" 1
241 1 26 GLU HB3 1 27 SER H 3.000 . 3.500 3.582 3.582 3.582 0.082 1 0 "[ ]" 1
242 1 26 GLU HA 1 26 GLU HB2 3.000 . 3.500 3.029 3.029 3.029 . 0 0 "[ ]" 1
243 1 26 GLU H 1 26 GLU HB2 3.000 . 3.500 2.361 2.361 2.361 . 0 0 "[ ]" 1
244 1 26 GLU HA 1 26 GLU QG 3.000 . 4.500 2.792 2.792 2.792 . 0 0 "[ ]" 1
245 1 27 SER H 1 27 SER HA 3.000 . 3.500 2.937 2.937 2.937 . 0 0 "[ ]" 1
246 1 27 SER HA 1 28 TYR H 3.000 . 3.500 2.613 2.613 2.613 . 0 0 "[ ]" 1
247 1 27 SER H 1 44 LYS H 4.000 . 5.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
248 1 27 SER HA 1 27 SER HB3 3.000 . 3.500 2.383 2.383 2.383 . 0 0 "[ ]" 1
249 1 27 SER HB3 1 28 TYR H 3.000 . 3.500 3.569 3.569 3.569 0.069 1 0 "[ ]" 1
250 1 27 SER HA 1 27 SER HB2 3.000 . 3.500 2.571 2.571 2.571 . 0 0 "[ ]" 1
251 1 27 SER HB2 1 28 TYR H 3.000 . 3.500 2.190 2.190 2.190 . 0 0 "[ ]" 1
252 1 28 TYR HA 1 28 TYR HB3 3.000 . 3.500 2.459 2.459 2.459 . 0 0 "[ ]" 1
253 1 28 TYR HA 1 28 TYR HB2 3.000 . 3.500 2.502 2.502 2.502 . 0 0 "[ ]" 1
254 1 28 TYR HA 1 28 TYR QD 4.000 . 7.200 3.712 3.712 3.712 . 0 0 "[ ]" 1
255 1 28 TYR HA 1 29 ARG H 3.000 . 3.500 2.213 2.213 2.213 . 0 0 "[ ]" 1
256 1 28 TYR HA 1 43 PHE HA 3.000 . 3.500 2.283 2.283 2.283 . 0 0 "[ ]" 1
257 1 28 TYR HA 1 44 LYS H 4.000 . 5.000 2.059 2.059 2.059 . 0 0 "[ ]" 1
258 1 28 TYR HB3 1 28 TYR QD 3.000 . 5.700 2.457 2.457 2.457 . 0 0 "[ ]" 1
259 1 28 TYR HB3 1 29 ARG H 4.000 . 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 1
260 1 28 TYR HB3 1 41 VAL QG 3.000 . 4.500 4.964 4.964 4.964 0.464 1 0 "[ ]" 1
261 1 28 TYR HB3 1 43 PHE QD 3.000 . 5.700 2.349 2.349 2.349 . 0 0 "[ ]" 1
262 1 28 TYR HB2 1 28 TYR QD 3.000 . 5.700 2.381 2.381 2.381 . 0 0 "[ ]" 1
263 1 28 TYR HB2 1 29 ARG H 4.000 . 5.000 3.283 3.283 3.283 . 0 0 "[ ]" 1
264 1 28 TYR HB2 1 41 VAL QG 3.000 . 4.500 4.139 4.139 4.139 . 0 0 "[ ]" 1
265 1 28 TYR HB2 1 43 PHE QD 3.000 . 5.700 3.629 3.629 3.629 . 0 0 "[ ]" 1
266 1 27 SER HA 1 28 TYR QD 4.000 . 7.200 2.616 2.616 2.616 . 0 0 "[ ]" 1
267 1 28 TYR H 1 28 TYR QD 3.000 . 5.700 2.785 2.785 2.785 . 0 0 "[ ]" 1
268 1 28 TYR QD 1 29 ARG HA 3.000 . 5.700 4.086 4.086 4.086 . 0 0 "[ ]" 1
269 1 28 TYR QD 1 29 ARG H 4.000 . 7.200 4.166 4.166 4.166 . 0 0 "[ ]" 1
270 1 28 TYR QD 1 64 MET HA 3.000 . 5.700 3.353 3.353 3.353 . 0 0 "[ ]" 1
271 1 28 TYR QD 1 67 LEU H 4.000 . 7.200 5.120 5.120 5.120 . 0 0 "[ ]" 1
272 1 28 TYR QE 1 41 VAL QG 4.000 . 6.700 4.720 4.720 4.720 . 0 0 "[ ]" 1
273 1 28 TYR QE 1 67 LEU HB3 3.000 . 5.700 2.567 2.567 2.567 . 0 0 "[ ]" 1
274 1 28 TYR QE 1 67 LEU HB2 3.000 . 5.700 2.019 2.019 2.019 . 0 0 "[ ]" 1
275 1 28 TYR QE 1 67 LEU MD1 4.000 . 8.200 3.044 3.044 3.044 . 0 0 "[ ]" 1
276 1 28 TYR QE 1 67 LEU MD2 4.000 . 8.200 4.269 4.269 4.269 . 0 0 "[ ]" 1
277 1 28 TYR QE 1 68 ASP HA 4.000 . 7.200 3.809 3.809 3.809 . 0 0 "[ ]" 1
278 1 29 ARG HA 1 29 ARG HB3 3.000 . 3.500 2.491 2.491 2.491 . 0 0 "[ ]" 1
279 1 29 ARG HA 1 29 ARG HB2 3.000 . 3.500 2.454 2.454 2.454 . 0 0 "[ ]" 1
280 1 29 ARG HA 1 30 ARG H 2.400 . 2.700 2.302 2.302 2.302 . 0 0 "[ ]" 1
281 1 29 ARG H 1 42 ILE H 3.000 . 3.500 3.636 3.636 3.636 0.136 1 0 "[ ]" 1
282 1 29 ARG H 1 29 ARG QB 3.000 . 4.500 2.726 2.726 2.726 . 0 0 "[ ]" 1
283 1 29 ARG HB3 1 30 ARG H 4.000 . 5.000 4.192 4.192 4.192 . 0 0 "[ ]" 1
284 1 29 ARG HB2 1 30 ARG H 4.000 . 5.000 3.080 3.080 3.080 . 0 0 "[ ]" 1
285 1 29 ARG QB 1 29 ARG QD 3.000 . 5.500 2.340 2.340 2.340 . 0 0 "[ ]" 1
286 1 30 ARG HA 1 31 THR H 2.400 . 2.700 2.308 2.308 2.308 . 0 0 "[ ]" 1
287 1 30 ARG HA 1 30 ARG HB3 3.000 . 3.500 2.547 2.547 2.547 . 0 0 "[ ]" 1
288 1 30 ARG H 1 30 ARG HB3 4.000 . 5.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
289 1 30 ARG HB3 1 30 ARG QD 3.000 . 4.500 2.424 2.424 2.424 . 0 0 "[ ]" 1
290 1 30 ARG HB3 1 31 THR H 3.000 . 3.500 2.885 2.885 2.885 . 0 0 "[ ]" 1
291 1 30 ARG HA 1 30 ARG HB2 3.000 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
292 1 30 ARG H 1 30 ARG HB2 4.000 . 5.000 2.310 2.310 2.310 . 0 0 "[ ]" 1
293 1 30 ARG HB2 1 30 ARG QD 3.000 . 4.500 2.417 2.417 2.417 . 0 0 "[ ]" 1
294 1 28 TYR QE 1 30 ARG QD 3.000 . 6.700 3.618 3.618 3.618 . 0 0 "[ ]" 1
295 1 30 ARG HA 1 30 ARG QD 3.000 . 4.500 3.958 3.958 3.958 . 0 0 "[ ]" 1
296 1 30 ARG H 1 30 ARG QG 3.000 . 4.500 2.680 2.680 2.680 . 0 0 "[ ]" 1
297 1 31 THR H 1 31 THR HA 3.000 . 3.500 2.940 2.940 2.940 . 0 0 "[ ]" 1
298 1 31 THR HA 1 32 THR H 2.400 . 2.700 2.472 2.472 2.472 . 0 0 "[ ]" 1
299 1 31 THR HB 1 31 THR MG 2.400 . 3.700 2.125 2.125 2.125 . 0 0 "[ ]" 1
300 1 31 THR H 1 40 ALA H 3.000 . 3.500 3.376 3.376 3.376 . 0 0 "[ ]" 1
301 1 12 CYS H 1 31 THR MG 4.000 . 6.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
302 1 31 THR H 1 31 THR MG 3.000 . 4.500 3.692 3.692 3.692 . 0 0 "[ ]" 1
303 1 31 THR MG 1 40 ALA H 4.000 . 6.000 4.037 4.037 4.037 . 0 0 "[ ]" 1
304 1 31 THR MG 1 40 ALA MB 3.000 . 5.500 3.679 3.679 3.679 . 0 0 "[ ]" 1
305 1 31 THR MG 1 42 ILE MD 2.400 . 4.700 3.588 3.588 3.588 . 0 0 "[ ]" 1
306 1 32 THR H 1 32 THR HA 3.000 . 3.500 2.970 2.970 2.970 . 0 0 "[ ]" 1
307 1 32 THR HA 1 32 THR MG 2.400 . 3.700 2.233 2.233 2.233 . 0 0 "[ ]" 1
308 1 32 THR HA 1 33 SER H 3.000 . 3.500 2.204 2.204 2.204 . 0 0 "[ ]" 1
309 1 32 THR HA 1 32 THR HB 3.000 . 3.500 3.034 3.034 3.034 . 0 0 "[ ]" 1
310 1 32 THR H 1 32 THR HB 3.000 . 3.500 2.467 2.467 2.467 . 0 0 "[ ]" 1
311 1 32 THR HB 1 32 THR MG 2.400 . 3.700 2.132 2.132 2.132 . 0 0 "[ ]" 1
312 1 32 THR H 1 33 SER H 4.000 . 5.000 4.469 4.469 4.469 . 0 0 "[ ]" 1
313 1 32 THR H 1 32 THR MG 3.000 . 4.500 3.752 3.752 3.752 . 0 0 "[ ]" 1
314 1 32 THR MG 1 33 SER H 4.000 . 6.000 2.941 2.941 2.941 . 0 0 "[ ]" 1
315 1 33 SER H 1 33 SER HA 3.000 . 3.500 2.859 2.859 2.859 . 0 0 "[ ]" 1
316 1 33 SER HA 1 33 SER HB3 3.000 . 3.500 2.505 2.505 2.505 . 0 0 "[ ]" 1
317 1 33 SER HA 1 33 SER HB2 3.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
318 1 33 SER HA 1 34 SER H 3.000 . 3.500 3.550 3.550 3.550 0.050 1 0 "[ ]" 1
319 1 33 SER HA 1 36 CYS H 4.000 . 5.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
320 1 33 SER H 1 33 SER HB3 3.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1
321 1 33 SER H 1 33 SER HB2 3.000 . 3.500 2.385 2.385 2.385 . 0 0 "[ ]" 1
322 1 34 SER H 1 34 SER HA 3.000 . 3.500 2.861 2.861 2.861 . 0 0 "[ ]" 1
323 1 34 SER HA 1 34 SER QB 2.400 . 3.700 2.401 2.401 2.401 . 0 0 "[ ]" 1
324 1 34 SER HA 1 36 CYS H 4.000 . 5.000 4.691 4.691 4.691 . 0 0 "[ ]" 1
325 1 34 SER H 1 35 HIS H 4.000 . 5.000 2.775 2.775 2.775 . 0 0 "[ ]" 1
326 1 34 SER H 1 34 SER QB 3.000 . 4.500 2.319 2.319 2.319 . 0 0 "[ ]" 1
327 1 34 SER QB 1 35 HIS H 3.000 . 4.500 2.534 2.534 2.534 . 0 0 "[ ]" 1
328 1 34 SER QB 1 36 CYS H 4.000 . 6.000 4.475 4.475 4.475 . 0 0 "[ ]" 1
329 1 35 HIS H 1 35 HIS HA 3.000 . 3.500 2.971 2.971 2.971 . 0 0 "[ ]" 1
330 1 35 HIS H 1 35 HIS QB 3.000 . 4.500 2.275 2.275 2.275 . 0 0 "[ ]" 1
331 1 35 HIS QB 1 36 CYS H 4.000 . 6.000 2.738 2.738 2.738 . 0 0 "[ ]" 1
332 1 35 HIS HA 1 35 HIS HB3 3.000 . 3.500 2.530 2.530 2.530 . 0 0 "[ ]" 1
333 1 35 HIS HA 1 35 HIS HB2 3.000 . 3.500 3.033 3.033 3.033 . 0 0 "[ ]" 1
334 1 36 CYS H 1 36 CYS HA 3.000 . 3.500 2.966 2.966 2.966 . 0 0 "[ ]" 1
335 1 36 CYS HA 1 36 CYS HB3 3.000 . 3.500 3.003 3.003 3.003 . 0 0 "[ ]" 1
336 1 36 CYS HA 1 36 CYS HB2 3.000 . 3.500 2.633 2.633 2.633 . 0 0 "[ ]" 1
337 1 36 CYS HA 1 37 PRO HD3 3.000 . 3.500 2.216 2.216 2.216 . 0 0 "[ ]" 1
338 1 36 CYS HA 1 37 PRO HD2 3.000 . 3.500 2.365 2.365 2.365 . 0 0 "[ ]" 1
339 1 35 HIS H 1 36 CYS H 4.000 . 5.000 2.244 2.244 2.244 . 0 0 "[ ]" 1
340 1 36 CYS H 1 36 CYS HB3 3.000 . 3.500 2.705 2.705 2.705 . 0 0 "[ ]" 1
341 1 36 CYS HB3 1 37 PRO HD2 4.000 . 5.000 4.016 4.016 4.016 . 0 0 "[ ]" 1
342 1 36 CYS HB3 1 38 ARG H 4.000 . 5.000 3.507 3.507 3.507 . 0 0 "[ ]" 1
343 1 36 CYS H 1 36 CYS HB2 3.000 . 3.500 2.364 2.364 2.364 . 0 0 "[ ]" 1
344 1 37 PRO HA 1 37 PRO HB3 3.000 . 3.500 2.313 2.313 2.313 . 0 0 "[ ]" 1
345 1 37 PRO HA 1 37 PRO HG3 4.000 . 5.000 3.988 3.988 3.988 . 0 0 "[ ]" 1
346 1 37 PRO HA 1 38 ARG H 4.000 . 5.000 3.506 3.506 3.506 . 0 0 "[ ]" 1
347 1 37 PRO HB2 1 38 ARG H 4.000 . 5.000 3.554 3.554 3.554 . 0 0 "[ ]" 1
348 1 36 CYS H 1 37 PRO HD3 4.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1
349 1 36 CYS HB3 1 37 PRO HD3 4.000 . 5.000 4.742 4.742 4.742 . 0 0 "[ ]" 1
350 1 37 PRO HD3 1 37 PRO HG3 3.000 . 3.500 2.268 2.268 2.268 . 0 0 "[ ]" 1
351 1 37 PRO HD3 1 37 PRO HG2 3.000 . 3.500 2.944 2.944 2.944 . 0 0 "[ ]" 1
352 1 37 PRO HD2 1 37 PRO HG3 3.000 . 3.500 2.761 2.761 2.761 . 0 0 "[ ]" 1
353 1 37 PRO HD2 1 37 PRO HG2 3.000 . 3.500 2.267 2.267 2.267 . 0 0 "[ ]" 1
354 1 37 PRO HD2 1 38 ARG H 3.000 . 3.500 2.423 2.423 2.423 . 0 0 "[ ]" 1
355 1 38 ARG HA 1 38 ARG HB3 3.000 . 3.500 2.524 2.524 2.524 . 0 0 "[ ]" 1
356 1 38 ARG HA 1 39 GLU H 2.400 . 2.700 2.207 2.207 2.207 . 0 0 "[ ]" 1
357 1 38 ARG QB 1 39 GLU H 3.000 . 4.500 3.432 3.432 3.432 . 0 0 "[ ]" 1
358 1 38 ARG H 1 38 ARG HB3 4.000 . 5.000 3.719 3.719 3.719 . 0 0 "[ ]" 1
359 1 38 ARG HB3 1 38 ARG QD 3.000 . 4.500 2.274 2.274 2.274 . 0 0 "[ ]" 1
360 1 38 ARG HA 1 38 ARG HB2 3.000 . 3.500 3.033 3.033 3.033 . 0 0 "[ ]" 1
361 1 38 ARG H 1 38 ARG HB2 3.000 . 3.500 2.505 2.505 2.505 . 0 0 "[ ]" 1
362 1 38 ARG HB2 1 38 ARG QD 3.000 . 4.500 3.314 3.314 3.314 . 0 0 "[ ]" 1
363 1 38 ARG HA 1 38 ARG QD 3.000 . 4.500 2.067 2.067 2.067 . 0 0 "[ ]" 1
364 1 38 ARG HA 1 38 ARG QG 3.000 . 4.500 2.725 2.725 2.725 . 0 0 "[ ]" 1
365 1 38 ARG H 1 38 ARG QG 3.000 . 4.500 2.864 2.864 2.864 . 0 0 "[ ]" 1
366 1 39 GLU H 1 39 GLU HA 3.000 . 3.500 2.898 2.898 2.898 . 0 0 "[ ]" 1
367 1 39 GLU HA 1 39 GLU QB 2.400 . 3.700 2.418 2.418 2.418 . 0 0 "[ ]" 1
368 1 39 GLU HA 1 40 ALA H 2.400 . 2.700 2.208 2.208 2.208 . 0 0 "[ ]" 1
369 1 39 GLU H 1 39 GLU QB 3.000 . 4.500 2.272 2.272 2.272 . 0 0 "[ ]" 1
370 1 39 GLU QB 1 39 GLU HG3 2.400 . 3.700 2.367 2.367 2.367 . 0 0 "[ ]" 1
371 1 39 GLU QB 1 39 GLU HG2 2.400 . 3.700 2.367 2.367 2.367 . 0 0 "[ ]" 1
372 1 39 GLU QB 1 40 ALA H 3.000 . 4.500 3.273 3.273 3.273 . 0 0 "[ ]" 1
373 1 39 GLU H 1 39 GLU QG 3.000 . 4.500 2.209 2.209 2.209 . 0 0 "[ ]" 1
374 1 40 ALA H 1 40 ALA HA 3.000 . 3.500 2.981 2.981 2.981 . 0 0 "[ ]" 1
375 1 40 ALA HA 1 41 VAL H 2.400 . 2.700 2.348 2.348 2.348 . 0 0 "[ ]" 1
376 1 40 ALA HA 1 55 PRO HD3 3.000 . 3.500 2.187 2.187 2.187 . 0 0 "[ ]" 1
377 1 40 ALA HA 1 55 PRO HD2 3.000 . 3.500 3.475 3.475 3.475 . 0 0 "[ ]" 1
378 1 15 PHE HZ 1 40 ALA MB 3.000 . 4.500 4.956 4.956 4.956 0.456 1 0 "[ ]" 1
379 1 15 PHE QD 1 40 ALA MB 4.000 . 8.200 5.146 5.146 5.146 . 0 0 "[ ]" 1
380 1 38 ARG HB3 1 40 ALA MB 3.000 . 4.500 4.150 4.150 4.150 . 0 0 "[ ]" 1
381 1 38 ARG HB2 1 40 ALA MB 3.000 . 4.500 4.276 4.276 4.276 . 0 0 "[ ]" 1
382 1 40 ALA H 1 40 ALA MB 3.000 . 4.500 2.580 2.580 2.580 . 0 0 "[ ]" 1
383 1 40 ALA MB 1 41 VAL H 2.400 . 3.700 2.820 2.820 2.820 . 0 0 "[ ]" 1
384 1 40 ALA MB 1 53 ALA MB 3.000 . 5.500 5.067 5.067 5.067 . 0 0 "[ ]" 1
385 1 30 ARG HA 1 41 VAL HA 3.000 . 3.500 2.577 2.577 2.577 . 0 0 "[ ]" 1
386 1 31 THR H 1 41 VAL HA 4.000 . 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
387 1 41 VAL HA 1 41 VAL HB 3.000 . 3.500 2.430 2.430 2.430 . 0 0 "[ ]" 1
388 1 41 VAL H 1 41 VAL HA 3.000 . 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
389 1 41 VAL HA 1 41 VAL QG 3.000 . 4.500 2.425 2.425 2.425 . 0 0 "[ ]" 1
390 1 41 VAL HA 1 42 ILE H 2.400 . 2.700 2.259 2.259 2.259 . 0 0 "[ ]" 1
391 1 41 VAL H 1 41 VAL HB 3.000 . 3.500 3.666 3.666 3.666 0.166 1 0 "[ ]" 1
392 1 41 VAL HB 1 60 VAL MG2 3.000 . 4.500 4.747 4.747 4.747 0.247 1 0 "[ ]" 1
393 1 41 VAL H 1 53 ALA H 4.000 . 5.000 3.059 3.059 3.059 . 0 0 "[ ]" 1
394 1 20 ILE MD 1 41 VAL QG 2.400 . 4.700 3.995 3.995 3.995 . 0 0 "[ ]" 1
395 1 28 TYR QD 1 41 VAL QG 4.000 . 6.700 4.076 4.076 4.076 . 0 0 "[ ]" 1
396 1 30 ARG HA 1 41 VAL QG 4.000 . 6.000 3.966 3.966 3.966 . 0 0 "[ ]" 1
397 1 41 VAL H 1 41 VAL QG 3.000 . 4.500 1.867 1.867 1.867 . 0 0 "[ ]" 1
398 1 41 VAL MG1 1 41 VAL MG2 2.400 . 4.700 2.000 2.000 2.000 . 0 0 "[ ]" 1
399 1 41 VAL QG 1 43 PHE QD 4.000 . 6.700 3.093 3.093 3.093 . 0 0 "[ ]" 1
400 1 41 VAL QG 1 55 PRO HA 3.000 . 4.500 2.954 2.954 2.954 . 0 0 "[ ]" 1
401 1 41 VAL QG 1 55 PRO QB 3.000 . 5.500 1.929 1.929 1.929 . 0 0 "[ ]" 1
402 1 41 VAL QG 1 60 VAL MG2 2.400 . 4.700 2.742 2.742 2.742 . 0 0 "[ ]" 1
403 1 41 VAL QG 1 64 MET ME 2.400 . 4.700 1.797 1.797 1.797 0.003 1 0 "[ ]" 1
404 1 41 VAL QG 1 42 ILE H 3.000 . 4.500 3.532 3.532 3.532 . 0 0 "[ ]" 1
405 1 41 VAL QG 1 42 ILE MG 3.000 . 5.500 5.023 5.023 5.023 . 0 0 "[ ]" 1
406 1 42 ILE HA 1 42 ILE MG 3.000 . 4.500 2.410 2.410 2.410 . 0 0 "[ ]" 1
407 1 42 ILE HA 1 43 PHE H 3.000 . 3.500 2.211 2.211 2.211 . 0 0 "[ ]" 1
408 1 42 ILE HA 1 52 CYS HA 3.000 . 3.500 2.259 2.259 2.259 . 0 0 "[ ]" 1
409 1 42 ILE H 1 42 ILE HB 3.000 . 3.500 2.476 2.476 2.476 . 0 0 "[ ]" 1
410 1 42 ILE HB 1 42 ILE MD 3.000 . 4.500 2.333 2.333 2.333 . 0 0 "[ ]" 1
411 1 42 ILE HA 1 42 ILE MD 3.000 . 4.500 3.860 3.860 3.860 . 0 0 "[ ]" 1
412 1 42 ILE MD 1 42 ILE HG13 2.400 . 3.700 2.137 2.137 2.137 . 0 0 "[ ]" 1
413 1 42 ILE MD 1 42 ILE HG12 2.400 . 3.700 2.140 2.140 2.140 . 0 0 "[ ]" 1
414 1 42 ILE H 1 42 ILE QG 4.000 . 6.000 2.549 2.549 2.549 . 0 0 "[ ]" 1
415 1 42 ILE QG 1 42 ILE MG 3.000 . 5.500 2.200 2.200 2.200 . 0 0 "[ ]" 1
416 1 42 ILE MD 1 42 ILE MG 2.400 . 4.700 1.878 1.878 1.878 . 0 0 "[ ]" 1
417 1 42 ILE MG 1 43 PHE H 3.000 . 4.500 2.785 2.785 2.785 . 0 0 "[ ]" 1
418 1 42 ILE MG 1 50 GLU HA 3.000 . 4.500 3.058 3.058 3.058 . 0 0 "[ ]" 1
419 1 42 ILE MG 1 50 GLU HB2 3.000 . 4.500 3.327 3.327 3.327 . 0 0 "[ ]" 1
420 1 42 ILE MG 1 50 GLU HG3 3.000 . 4.500 4.229 4.229 4.229 . 0 0 "[ ]" 1
421 1 42 ILE MG 1 50 GLU HG2 3.000 . 4.500 3.204 3.204 3.204 . 0 0 "[ ]" 1
422 1 42 ILE MG 1 51 ILE H 3.000 . 4.500 3.136 3.136 3.136 . 0 0 "[ ]" 1
423 1 43 PHE HA 1 43 PHE HB3 3.000 . 3.500 2.606 2.606 2.606 . 0 0 "[ ]" 1
424 1 43 PHE HA 1 43 PHE HB2 3.000 . 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 1
425 1 43 PHE HA 1 43 PHE QD 3.000 . 5.700 2.615 2.615 2.615 . 0 0 "[ ]" 1
426 1 43 PHE HA 1 44 LYS H 3.000 . 3.500 2.179 2.179 2.179 . 0 0 "[ ]" 1
427 1 43 PHE HZ 1 60 VAL HA 3.000 . 3.500 2.790 2.790 2.790 . 0 0 "[ ]" 1
428 1 43 PHE HZ 1 60 VAL MG1 4.000 . 6.000 3.175 3.175 3.175 . 0 0 "[ ]" 1
429 1 43 PHE HZ 1 60 VAL MG2 3.000 . 4.500 3.646 3.646 3.646 . 0 0 "[ ]" 1
430 1 43 PHE HZ 1 63 PHE QB 4.000 . 6.000 3.170 3.170 3.170 . 0 0 "[ ]" 1
431 1 43 PHE HZ 1 64 MET QG 4.000 . 6.000 3.161 3.161 3.161 . 0 0 "[ ]" 1
432 1 43 PHE H 1 43 PHE HB3 4.000 . 5.000 3.522 3.522 3.522 . 0 0 "[ ]" 1
433 1 43 PHE H 1 43 PHE HB2 4.000 . 5.000 2.199 2.199 2.199 . 0 0 "[ ]" 1
434 1 25 LEU MD1 1 43 PHE QD 4.000 . 8.200 3.942 3.942 3.942 . 0 0 "[ ]" 1
435 1 25 LEU MD2 1 43 PHE QD 4.000 . 8.200 2.091 2.091 2.091 . 0 0 "[ ]" 1
436 1 28 TYR HA 1 43 PHE QD 4.000 . 7.200 4.159 4.159 4.159 . 0 0 "[ ]" 1
437 1 43 PHE H 1 43 PHE QD 4.000 . 7.200 2.809 2.809 2.809 . 0 0 "[ ]" 1
438 1 43 PHE QD 1 51 ILE HB 4.000 . 7.200 4.124 4.124 4.124 . 0 0 "[ ]" 1
439 1 43 PHE QD 1 67 LEU MD1 3.000 . 6.700 2.404 2.404 2.404 . 0 0 "[ ]" 1
440 1 43 PHE QD 1 67 LEU MD2 3.000 . 6.700 3.324 3.324 3.324 . 0 0 "[ ]" 1
441 1 25 LEU QD 1 43 PHE QE 4.000 . 9.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
442 1 41 VAL QG 1 43 PHE QE 4.000 . 8.200 2.110 2.110 2.110 . 0 0 "[ ]" 1
443 1 43 PHE QE 1 60 VAL HA 4.000 . 7.200 3.880 3.880 3.880 . 0 0 "[ ]" 1
444 1 43 PHE QE 1 63 PHE QB 4.000 . 8.200 2.621 2.621 2.621 . 0 0 "[ ]" 1
445 1 43 PHE QE 1 64 MET HA 4.000 . 7.200 3.831 3.831 3.831 . 0 0 "[ ]" 1
446 1 44 LYS HA 1 44 LYS HB2 3.000 . 3.500 3.036 3.036 3.036 . 0 0 "[ ]" 1
447 1 44 LYS HA 1 44 LYS HB3 3.000 . 3.500 2.484 2.484 2.484 . 0 0 "[ ]" 1
448 1 44 LYS HA 1 44 LYS QD 3.000 . 4.500 4.013 4.013 4.013 . 0 0 "[ ]" 1
449 1 44 LYS HA 1 45 THR H 2.400 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1
450 1 29 ARG H 1 44 LYS HB2 4.000 . 5.000 4.578 4.578 4.578 . 0 0 "[ ]" 1
451 1 44 LYS H 1 44 LYS HB2 4.000 . 5.000 2.354 2.354 2.354 . 0 0 "[ ]" 1
452 1 44 LYS HB2 1 44 LYS QD 3.000 . 4.500 2.861 2.861 2.861 . 0 0 "[ ]" 1
453 1 44 LYS H 1 44 LYS HB3 4.000 . 5.000 3.572 3.572 3.572 . 0 0 "[ ]" 1
454 1 44 LYS HB3 1 44 LYS QD 3.000 . 4.500 2.409 2.409 2.409 . 0 0 "[ ]" 1
455 1 44 LYS QD 1 45 THR H 4.000 . 6.000 5.532 5.532 5.532 . 0 0 "[ ]" 1
456 1 26 GLU H 1 45 THR HA 3.000 . 3.500 3.044 3.044 3.044 . 0 0 "[ ]" 1
457 1 45 THR H 1 45 THR HA 3.000 . 3.500 2.988 2.988 2.988 . 0 0 "[ ]" 1
458 1 45 THR HA 1 45 THR MG 3.000 . 4.500 2.241 2.241 2.241 . 0 0 "[ ]" 1
459 1 45 THR HA 1 46 LYS H 3.000 . 3.500 2.459 2.459 2.459 . 0 0 "[ ]" 1
460 1 45 THR HB 1 46 LYS H 4.000 . 5.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
461 1 45 THR HB 1 47 LEU H 4.000 . 5.000 2.927 2.927 2.927 . 0 0 "[ ]" 1
462 1 45 THR H 1 46 LYS H 4.000 . 5.000 4.591 4.591 4.591 . 0 0 "[ ]" 1
463 1 45 THR H 1 49 LYS H 3.000 . 3.500 2.863 2.863 2.863 . 0 0 "[ ]" 1
464 1 44 LYS HA 1 45 THR MG 4.000 . 6.000 5.442 5.442 5.442 . 0 0 "[ ]" 1
465 1 45 THR HB 1 45 THR MG 2.400 . 3.700 2.124 2.124 2.124 . 0 0 "[ ]" 1
466 1 45 THR H 1 45 THR MG 2.400 . 3.700 3.765 3.765 3.765 0.065 1 0 "[ ]" 1
467 1 45 THR MG 1 46 LYS H 3.000 . 4.500 1.869 1.869 1.869 . 0 0 "[ ]" 1
468 1 45 THR MG 1 48 ASP H 3.000 . 4.500 4.301 4.301 4.301 . 0 0 "[ ]" 1
469 1 45 THR MG 1 49 LYS H 4.000 . 6.000 3.727 3.727 3.727 . 0 0 "[ ]" 1
470 1 45 THR MG 1 51 ILE H 4.000 . 6.000 6.551 6.551 6.551 0.551 1 1 [+] 1
471 1 45 THR MG 1 51 ILE MD 2.400 . 4.700 4.381 4.381 4.381 . 0 0 "[ ]" 1
472 1 46 LYS H 1 46 LYS HA 3.000 . 3.500 2.852 2.852 2.852 . 0 0 "[ ]" 1
473 1 46 LYS HA 1 47 LEU H 3.000 . 3.500 3.515 3.515 3.515 0.015 1 0 "[ ]" 1
474 1 46 LYS H 1 46 LYS QB 3.000 . 4.500 2.279 2.279 2.279 . 0 0 "[ ]" 1
475 1 46 LYS HA 1 46 LYS QG 3.000 . 4.500 2.322 2.322 2.322 . 0 0 "[ ]" 1
476 1 46 LYS H 1 46 LYS QG 3.000 . 4.500 2.133 2.133 2.133 . 0 0 "[ ]" 1
477 1 46 LYS QE 1 46 LYS QG 3.000 . 5.500 2.151 2.151 2.151 . 0 0 "[ ]" 1
478 1 47 LEU H 1 47 LEU HA 3.000 . 3.500 2.972 2.972 2.972 . 0 0 "[ ]" 1
479 1 47 LEU HA 1 47 LEU HB3 3.000 . 3.500 2.538 2.538 2.538 . 0 0 "[ ]" 1
480 1 47 LEU HA 1 47 LEU HB2 3.000 . 3.500 3.030 3.030 3.030 . 0 0 "[ ]" 1
481 1 47 LEU HA 1 47 LEU QD 3.000 . 5.800 2.087 2.087 2.087 . 0 0 "[ ]" 1
482 1 47 LEU HA 1 48 ASP H 3.000 . 3.500 3.007 3.007 3.007 . 0 0 "[ ]" 1
483 1 46 LYS H 1 47 LEU H 4.000 . 5.000 2.721 2.721 2.721 . 0 0 "[ ]" 1
484 1 47 LEU H 1 48 ASP H 3.000 . 3.500 2.904 2.904 2.904 . 0 0 "[ ]" 1
485 1 47 LEU H 1 47 LEU HB3 4.000 . 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
486 1 47 LEU HB3 1 47 LEU MD1 3.000 . 4.500 2.482 2.482 2.482 . 0 0 "[ ]" 1
487 1 47 LEU H 1 47 LEU HB2 4.000 . 5.000 2.282 2.282 2.282 . 0 0 "[ ]" 1
488 1 47 LEU HB2 1 47 LEU MD1 3.000 . 4.500 2.243 2.243 2.243 . 0 0 "[ ]" 1
489 1 47 LEU H 1 47 LEU QD 3.000 . 5.800 3.241 3.241 3.241 . 0 0 "[ ]" 1
490 1 48 ASP H 1 48 ASP HA 2.400 . 2.700 2.354 2.354 2.354 . 0 0 "[ ]" 1
491 1 48 ASP HA 1 48 ASP HB3 3.000 . 3.500 2.538 2.538 2.538 . 0 0 "[ ]" 1
492 1 48 ASP HA 1 48 ASP HB2 3.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
493 1 48 ASP HA 1 49 LYS H 3.000 . 3.500 2.904 2.904 2.904 . 0 0 "[ ]" 1
494 1 48 ASP H 1 49 LYS H 3.000 . 3.500 2.800 2.800 2.800 . 0 0 "[ ]" 1
495 1 48 ASP H 1 48 ASP HB3 4.000 . 5.000 4.057 4.057 4.057 . 0 0 "[ ]" 1
496 1 48 ASP H 1 48 ASP HB2 4.000 . 5.000 3.395 3.395 3.395 . 0 0 "[ ]" 1
497 1 49 LYS H 1 49 LYS HA 3.000 . 3.500 2.988 2.988 2.988 . 0 0 "[ ]" 1
498 1 49 LYS HA 1 50 GLU H 2.400 . 2.700 2.217 2.217 2.217 . 0 0 "[ ]" 1
499 1 49 LYS H 1 49 LYS HB3 3.000 . 3.500 3.586 3.586 3.586 0.086 1 0 "[ ]" 1
500 1 49 LYS H 1 49 LYS HB2 3.000 . 3.500 2.311 2.311 2.311 . 0 0 "[ ]" 1
501 1 49 LYS H 1 49 LYS QD 4.000 . 6.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
502 1 49 LYS H 1 49 LYS QG 3.000 . 4.500 2.656 2.656 2.656 . 0 0 "[ ]" 1
503 1 44 LYS HA 1 50 GLU HA 3.000 . 3.500 2.736 2.736 2.736 . 0 0 "[ ]" 1
504 1 45 THR H 1 50 GLU HA 3.000 . 3.500 3.626 3.626 3.626 0.126 1 0 "[ ]" 1
505 1 50 GLU HA 1 50 GLU HB2 3.000 . 3.500 3.037 3.037 3.037 . 0 0 "[ ]" 1
506 1 50 GLU HA 1 50 GLU HB3 3.000 . 3.500 2.490 2.490 2.490 . 0 0 "[ ]" 1
507 1 50 GLU HA 1 50 GLU QG 3.000 . 4.500 2.377 2.377 2.377 . 0 0 "[ ]" 1
508 1 50 GLU HA 1 51 ILE H 2.400 . 2.700 2.203 2.203 2.203 . 0 0 "[ ]" 1
509 1 50 GLU H 1 50 GLU HB2 4.000 . 5.000 2.373 2.373 2.373 . 0 0 "[ ]" 1
510 1 29 ARG QG 1 50 GLU HB3 3.000 . 4.500 4.233 4.233 4.233 . 0 0 "[ ]" 1
511 1 50 GLU H 1 50 GLU HB3 4.000 . 5.000 3.594 3.594 3.594 . 0 0 "[ ]" 1
512 1 50 GLU H 1 50 GLU HG3 3.000 . 3.500 2.372 2.372 2.372 . 0 0 "[ ]" 1
513 1 50 GLU H 1 50 GLU HG2 3.000 . 3.500 3.590 3.590 3.590 0.090 1 0 "[ ]" 1
514 1 51 ILE H 1 51 ILE HA 3.000 . 3.500 3.002 3.002 3.002 . 0 0 "[ ]" 1
515 1 51 ILE HA 1 51 ILE MG 3.000 . 4.500 2.318 2.318 2.318 . 0 0 "[ ]" 1
516 1 51 ILE HA 1 52 CYS H 2.400 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 1
517 1 43 PHE HB3 1 51 ILE HB 4.000 . 5.000 4.282 4.282 4.282 . 0 0 "[ ]" 1
518 1 43 PHE HB2 1 51 ILE HB 4.000 . 5.000 2.978 2.978 2.978 . 0 0 "[ ]" 1
519 1 51 ILE HA 1 51 ILE HB 3.000 . 3.500 3.039 3.039 3.039 . 0 0 "[ ]" 1
520 1 51 ILE H 1 51 ILE HB 3.000 . 3.500 2.498 2.498 2.498 . 0 0 "[ ]" 1
521 1 51 ILE HB 1 51 ILE MD 3.000 . 4.500 2.159 2.159 2.159 . 0 0 "[ ]" 1
522 1 43 PHE H 1 51 ILE H 4.000 . 5.000 2.777 2.777 2.777 . 0 0 "[ ]" 1
523 1 42 ILE MG 1 51 ILE MD 2.400 . 4.700 5.739 5.739 5.739 1.039 1 1 [+] 1
524 1 49 LYS HA 1 51 ILE MD 3.000 . 4.500 5.081 5.081 5.081 0.581 1 1 [+] 1
525 1 51 ILE H 1 51 ILE MD 3.000 . 4.500 3.734 3.734 3.734 . 0 0 "[ ]" 1
526 1 51 ILE MD 1 51 ILE MG 2.400 . 4.700 2.064 2.064 2.064 . 0 0 "[ ]" 1
527 1 51 ILE HA 1 51 ILE QG 3.000 . 4.500 2.413 2.413 2.413 . 0 0 "[ ]" 1
528 1 51 ILE QG 1 51 ILE MG 3.000 . 5.500 2.252 2.252 2.252 . 0 0 "[ ]" 1
529 1 45 THR MG 1 51 ILE MG 4.000 . 7.000 6.730 6.730 6.730 . 0 0 "[ ]" 1
530 1 51 ILE H 1 51 ILE MG 3.000 . 4.500 3.815 3.815 3.815 . 0 0 "[ ]" 1
531 1 51 ILE MG 1 52 CYS H 3.000 . 4.500 2.734 2.734 2.734 . 0 0 "[ ]" 1
532 1 43 PHE H 1 52 CYS HA 4.000 . 5.000 3.605 3.605 3.605 . 0 0 "[ ]" 1
533 1 52 CYS HA 1 53 ALA H 3.000 . 3.500 2.262 2.262 2.262 . 0 0 "[ ]" 1
534 1 52 CYS H 1 52 CYS HB3 3.000 . 3.500 3.523 3.523 3.523 0.023 1 0 "[ ]" 1
535 1 52 CYS H 1 52 CYS HB2 3.000 . 3.500 2.249 2.249 2.249 . 0 0 "[ ]" 1
536 1 52 CYS HB2 1 53 ALA H 4.000 . 5.000 4.142 4.142 4.142 . 0 0 "[ ]" 1
537 1 15 PHE QD 1 53 ALA HA 3.000 . 5.700 5.500 5.500 5.500 . 0 0 "[ ]" 1
538 1 53 ALA H 1 53 ALA HA 3.000 . 3.500 2.995 2.995 2.995 . 0 0 "[ ]" 1
539 1 53 ALA HA 1 53 ALA MB 2.400 . 3.700 2.124 2.124 2.124 . 0 0 "[ ]" 1
540 1 53 ALA HA 1 54 ASP H 3.000 . 3.500 2.223 2.223 2.223 . 0 0 "[ ]" 1
541 1 41 VAL QG 1 53 ALA MB 3.000 . 5.500 1.989 1.989 1.989 . 0 0 "[ ]" 1
542 1 43 PHE QD 1 53 ALA MB 3.000 . 6.700 2.360 2.360 2.360 . 0 0 "[ ]" 1
543 1 43 PHE QE 1 53 ALA MB 3.000 . 6.700 1.873 1.873 1.873 . 0 0 "[ ]" 1
544 1 51 ILE MG 1 53 ALA MB 3.000 . 5.500 3.847 3.847 3.847 . 0 0 "[ ]" 1
545 1 53 ALA H 1 53 ALA MB 3.000 . 4.500 2.345 2.345 2.345 . 0 0 "[ ]" 1
546 1 53 ALA MB 1 54 ASP H 3.000 . 4.500 3.105 3.105 3.105 . 0 0 "[ ]" 1
547 1 53 ALA MB 1 60 VAL MG1 2.400 . 4.700 2.300 2.300 2.300 . 0 0 "[ ]" 1
548 1 53 ALA MB 1 60 VAL MG2 3.000 . 5.500 3.653 3.653 3.653 . 0 0 "[ ]" 1
549 1 54 ASP HA 1 54 ASP HB3 3.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
550 1 54 ASP H 1 54 ASP HB3 3.000 . 3.500 2.576 2.576 2.576 . 0 0 "[ ]" 1
551 1 54 ASP HA 1 54 ASP HB2 3.000 . 3.500 2.525 2.525 2.525 . 0 0 "[ ]" 1
552 1 54 ASP H 1 54 ASP HB2 3.000 . 3.500 2.286 2.286 2.286 . 0 0 "[ ]" 1
553 1 55 PRO HA 1 60 VAL MG1 4.000 . 6.000 4.175 4.175 4.175 . 0 0 "[ ]" 1
554 1 55 PRO HA 1 60 VAL MG2 3.000 . 4.500 2.650 2.650 2.650 . 0 0 "[ ]" 1
555 1 55 PRO HA 1 64 MET ME 3.000 . 4.500 4.486 4.486 4.486 . 0 0 "[ ]" 1
556 1 41 VAL H 1 55 PRO QD 3.000 . 4.500 2.981 2.981 2.981 . 0 0 "[ ]" 1
557 1 55 PRO QD 1 56 THR H 4.000 . 6.000 4.579 4.579 4.579 . 0 0 "[ ]" 1
558 1 55 PRO QG 1 56 THR H 4.000 . 6.000 4.805 4.805 4.805 . 0 0 "[ ]" 1
559 1 56 THR HA 1 56 THR HB 3.000 . 3.500 3.034 3.034 3.034 . 0 0 "[ ]" 1
560 1 56 THR H 1 56 THR HA 3.000 . 3.500 2.959 2.959 2.959 . 0 0 "[ ]" 1
561 1 56 THR HA 1 56 THR MG 2.400 . 3.700 2.292 2.292 2.292 . 0 0 "[ ]" 1
562 1 56 THR HA 1 57 GLN H 3.000 . 3.500 3.577 3.577 3.577 0.077 1 0 "[ ]" 1
563 1 56 THR HA 1 61 GLN HE21 4.000 . 5.000 4.952 4.952 4.952 . 0 0 "[ ]" 1
564 1 56 THR HA 1 61 GLN HE22 4.000 . 5.000 4.802 4.802 4.802 . 0 0 "[ ]" 1
565 1 56 THR H 1 56 THR HB 4.000 . 5.000 2.859 2.859 2.859 . 0 0 "[ ]" 1
566 1 56 THR HB 1 56 THR MG 2.400 . 3.700 2.144 2.144 2.144 . 0 0 "[ ]" 1
567 1 54 ASP H 1 56 THR H 5.000 2.800 6.000 6.016 6.016 6.016 0.016 1 0 "[ ]" 1
568 1 56 THR H 1 57 GLN H 3.000 . 3.500 2.105 2.105 2.105 . 0 0 "[ ]" 1
569 1 56 THR H 1 56 THR MG 2.400 . 3.700 3.956 3.956 3.956 0.256 1 0 "[ ]" 1
570 1 57 GLN H 1 57 GLN HA 3.000 . 3.500 2.947 2.947 2.947 . 0 0 "[ ]" 1
571 1 57 GLN HA 1 57 GLN HB3 3.000 . 3.500 2.551 2.551 2.551 . 0 0 "[ ]" 1
572 1 57 GLN HA 1 57 GLN HB2 3.000 . 3.500 3.023 3.023 3.023 . 0 0 "[ ]" 1
573 1 57 GLN HA 1 57 GLN QG 3.000 . 4.500 2.320 2.320 2.320 . 0 0 "[ ]" 1
574 1 57 GLN HA 1 58 LYS H 2.400 . 2.700 2.250 2.250 2.250 . 0 0 "[ ]" 1
575 1 57 GLN QB 1 60 VAL H 4.000 . 6.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
576 1 57 GLN H 1 57 GLN HB3 3.000 . 3.500 3.526 3.526 3.526 0.026 1 0 "[ ]" 1
577 1 57 GLN HB3 1 58 LYS H 3.000 . 3.500 3.054 3.054 3.054 . 0 0 "[ ]" 1
578 1 57 GLN HB3 1 59 TRP H 4.000 . 5.000 2.845 2.845 2.845 . 0 0 "[ ]" 1
579 1 57 GLN HB3 1 60 VAL MG1 4.000 . 6.000 4.796 4.796 4.796 . 0 0 "[ ]" 1
580 1 57 GLN H 1 57 GLN HB2 3.000 . 3.500 2.229 2.229 2.229 . 0 0 "[ ]" 1
581 1 57 GLN HB2 1 60 VAL MG1 4.000 . 6.000 3.756 3.756 3.756 . 0 0 "[ ]" 1
582 1 57 GLN H 1 57 GLN HG3 4.000 . 5.000 2.511 2.511 2.511 . 0 0 "[ ]" 1
583 1 57 GLN HB3 1 57 GLN HG3 3.000 . 3.500 3.031 3.031 3.031 . 0 0 "[ ]" 1
584 1 57 GLN HB2 1 57 GLN HG3 3.000 . 3.500 2.507 2.507 2.507 . 0 0 "[ ]" 1
585 1 57 GLN HE22 1 57 GLN HG3 4.000 . 5.000 3.769 3.769 3.769 . 0 0 "[ ]" 1
586 1 57 GLN H 1 57 GLN HG2 4.000 . 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1
587 1 57 GLN HB3 1 57 GLN HG2 3.000 . 3.500 2.431 2.431 2.431 . 0 0 "[ ]" 1
588 1 57 GLN HB2 1 57 GLN HG2 3.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
589 1 58 LYS H 1 58 LYS HA 3.000 . 3.500 2.849 2.849 2.849 . 0 0 "[ ]" 1
590 1 58 LYS HA 1 58 LYS QB 2.400 . 3.700 2.417 2.417 2.417 . 0 0 "[ ]" 1
591 1 58 LYS HA 1 58 LYS QG 3.000 . 4.500 2.303 2.303 2.303 . 0 0 "[ ]" 1
592 1 58 LYS HA 1 59 TRP H 4.000 . 5.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
593 1 58 LYS HA 1 61 GLN H 4.000 . 5.000 3.229 3.229 3.229 . 0 0 "[ ]" 1
594 1 58 LYS HA 1 61 GLN QB 3.000 . 4.500 2.167 2.167 2.167 . 0 0 "[ ]" 1
595 1 58 LYS H 1 59 TRP H 3.000 . 3.500 2.873 2.873 2.873 . 0 0 "[ ]" 1
596 1 58 LYS H 1 58 LYS QB 3.000 . 4.500 2.276 2.276 2.276 . 0 0 "[ ]" 1
597 1 58 LYS QB 1 59 TRP H 3.000 . 4.500 2.856 2.856 2.856 . 0 0 "[ ]" 1
598 1 58 LYS H 1 58 LYS QD 4.000 . 6.000 3.641 3.641 3.641 . 0 0 "[ ]" 1
599 1 58 LYS H 1 58 LYS QG 4.000 . 6.000 2.114 2.114 2.114 . 0 0 "[ ]" 1
600 1 59 TRP H 1 59 TRP HA 3.000 . 3.500 2.788 2.788 2.788 . 0 0 "[ ]" 1
601 1 59 TRP HA 1 60 VAL H 4.000 . 5.000 3.609 3.609 3.609 . 0 0 "[ ]" 1
602 1 59 TRP HA 1 62 ASP H 3.000 . 3.500 3.469 3.469 3.469 . 0 0 "[ ]" 1
603 1 59 TRP HA 1 62 ASP HB3 3.000 . 3.500 3.722 3.722 3.722 0.222 1 0 "[ ]" 1
604 1 59 TRP HA 1 62 ASP HB2 3.000 . 3.500 2.346 2.346 2.346 . 0 0 "[ ]" 1
605 1 59 TRP H 1 60 VAL H 3.000 . 3.500 3.094 3.094 3.094 . 0 0 "[ ]" 1
606 1 59 TRP H 1 62 ASP H 4.000 . 5.000 4.564 4.564 4.564 . 0 0 "[ ]" 1
607 1 57 GLN HB3 1 59 TRP HD1 3.000 . 3.500 2.118 2.118 2.118 . 0 0 "[ ]" 1
608 1 57 GLN HB2 1 59 TRP HD1 4.000 . 5.000 2.145 2.145 2.145 . 0 0 "[ ]" 1
609 1 59 TRP H 1 59 TRP HD1 4.000 . 5.000 1.979 1.979 1.979 . 0 0 "[ ]" 1
610 1 59 TRP HB3 1 59 TRP HD1 3.000 . 3.500 2.954 2.954 2.954 . 0 0 "[ ]" 1
611 1 59 TRP HD1 1 60 VAL HA 4.000 . 5.000 5.173 5.173 5.173 0.173 1 0 "[ ]" 1
612 1 59 TRP HD1 1 60 VAL MG1 4.000 . 6.000 3.261 3.261 3.261 . 0 0 "[ ]" 1
613 1 59 TRP HA 1 59 TRP HE3 4.000 . 5.000 4.703 4.703 4.703 . 0 0 "[ ]" 1
614 1 59 TRP HB3 1 59 TRP HE3 4.000 . 5.000 3.826 3.826 3.826 . 0 0 "[ ]" 1
615 1 59 TRP HB2 1 59 TRP HE3 4.000 . 5.000 2.455 2.455 2.455 . 0 0 "[ ]" 1
616 1 59 TRP HE3 1 60 VAL HA 4.000 . 5.000 4.900 4.900 4.900 . 0 0 "[ ]" 1
617 1 16 ILE MD 1 59 TRP HH2 4.000 . 6.000 5.835 5.835 5.835 . 0 0 "[ ]" 1
618 1 16 ILE MD 1 59 TRP HZ2 4.000 . 6.000 6.556 6.556 6.556 0.556 1 1 [+] 1
619 1 17 ASN QB 1 59 TRP HZ2 4.000 . 6.000 5.676 5.676 5.676 . 0 0 "[ ]" 1
620 1 59 TRP HZ2 1 60 VAL MG1 4.000 . 6.000 2.861 2.861 2.861 . 0 0 "[ ]" 1
621 1 59 TRP HZ3 1 60 VAL MG1 4.000 . 6.000 4.209 4.209 4.209 . 0 0 "[ ]" 1
622 1 43 PHE QD 1 60 VAL HA 3.000 . 5.700 5.735 5.735 5.735 0.035 1 0 "[ ]" 1
623 1 60 VAL HA 1 60 VAL HB 3.000 . 3.500 2.465 2.465 2.465 . 0 0 "[ ]" 1
624 1 60 VAL H 1 60 VAL HA 3.000 . 3.500 2.922 2.922 2.922 . 0 0 "[ ]" 1
625 1 60 VAL HA 1 60 VAL MG1 3.000 . 4.500 2.339 2.339 2.339 . 0 0 "[ ]" 1
626 1 60 VAL HA 1 60 VAL MG2 3.000 . 4.500 3.227 3.227 3.227 . 0 0 "[ ]" 1
627 1 60 VAL HA 1 63 PHE HB3 3.000 . 3.500 3.809 3.809 3.809 0.309 1 0 "[ ]" 1
628 1 60 VAL HA 1 63 PHE HB2 3.000 . 3.500 2.274 2.274 2.274 . 0 0 "[ ]" 1
629 1 55 PRO HA 1 60 VAL HB 4.000 . 5.000 4.931 4.931 4.931 . 0 0 "[ ]" 1
630 1 60 VAL H 1 60 VAL HB 4.000 . 5.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
631 1 60 VAL HB 1 61 GLN H 4.000 . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
632 1 60 VAL H 1 61 GLN H 3.000 . 3.500 2.446 2.446 2.446 . 0 0 "[ ]" 1
633 1 43 PHE QD 1 60 VAL MG1 4.000 . 8.200 4.560 4.560 4.560 . 0 0 "[ ]" 1
634 1 43 PHE QE 1 60 VAL MG1 4.000 . 8.200 2.666 2.666 2.666 . 0 0 "[ ]" 1
635 1 54 ASP H 1 60 VAL MG1 3.000 . 4.500 4.645 4.645 4.645 0.145 1 0 "[ ]" 1
636 1 57 GLN H 1 60 VAL MG1 4.000 . 6.000 4.221 4.221 4.221 . 0 0 "[ ]" 1
637 1 59 TRP HE1 1 60 VAL MG1 4.000 . 6.000 2.235 2.235 2.235 . 0 0 "[ ]" 1
638 1 60 VAL H 1 60 VAL MG1 3.000 . 4.500 2.324 2.324 2.324 . 0 0 "[ ]" 1
639 1 60 VAL MG1 1 61 GLN H 4.000 . 6.000 3.766 3.766 3.766 . 0 0 "[ ]" 1
640 1 43 PHE QD 1 60 VAL MG2 3.000 . 6.700 5.824 5.824 5.824 . 0 0 "[ ]" 1
641 1 43 PHE QE 1 60 VAL MG2 3.000 . 6.700 3.993 3.993 3.993 . 0 0 "[ ]" 1
642 1 55 PRO QB 1 60 VAL MG2 3.000 . 5.500 3.825 3.825 3.825 . 0 0 "[ ]" 1
643 1 60 VAL H 1 60 VAL MG2 4.000 . 6.000 1.912 1.912 1.912 . 0 0 "[ ]" 1
644 1 60 VAL MG2 1 61 GLN H 3.000 . 4.500 1.903 1.903 1.903 . 0 0 "[ ]" 1
645 1 60 VAL MG2 1 61 GLN QG 3.000 . 5.500 2.109 2.109 2.109 . 0 0 "[ ]" 1
646 1 60 VAL MG2 1 64 MET H 4.000 . 6.000 4.846 4.846 4.846 . 0 0 "[ ]" 1
647 1 61 GLN H 1 61 GLN HA 3.000 . 3.500 2.869 2.869 2.869 . 0 0 "[ ]" 1
648 1 61 GLN HA 1 61 GLN HB3 3.000 . 3.500 2.558 2.558 2.558 . 0 0 "[ ]" 1
649 1 61 GLN HA 1 61 GLN HB2 3.000 . 3.500 3.040 3.040 3.040 . 0 0 "[ ]" 1
650 1 61 GLN HA 1 61 GLN HG3 3.000 . 3.500 2.837 2.837 2.837 . 0 0 "[ ]" 1
651 1 61 GLN HA 1 61 GLN HG2 3.000 . 3.500 2.526 2.526 2.526 . 0 0 "[ ]" 1
652 1 61 GLN HA 1 62 ASP H 4.000 . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 1
653 1 61 GLN HA 1 64 MET H 3.000 . 3.500 3.318 3.318 3.318 . 0 0 "[ ]" 1
654 1 61 GLN HA 1 64 MET ME 3.000 . 4.500 3.466 3.466 3.466 . 0 0 "[ ]" 1
655 1 61 GLN H 1 62 ASP H 3.000 . 3.500 2.578 2.578 2.578 . 0 0 "[ ]" 1
656 1 61 GLN H 1 61 GLN HB3 3.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
657 1 61 GLN HB3 1 62 ASP H 4.000 . 5.000 3.520 3.520 3.520 . 0 0 "[ ]" 1
658 1 61 GLN H 1 61 GLN HB2 3.000 . 3.500 2.293 2.293 2.293 . 0 0 "[ ]" 1
659 1 61 GLN HB2 1 62 ASP H 3.000 . 3.500 2.509 2.509 2.509 . 0 0 "[ ]" 1
660 1 61 GLN H 1 61 GLN QG 3.000 . 4.500 2.134 2.134 2.134 . 0 0 "[ ]" 1
661 1 62 ASP H 1 62 ASP HA 3.000 . 3.500 2.870 2.870 2.870 . 0 0 "[ ]" 1
662 1 62 ASP HA 1 62 ASP HB3 3.000 . 3.500 2.579 2.579 2.579 . 0 0 "[ ]" 1
663 1 62 ASP HA 1 62 ASP HB2 3.000 . 3.500 3.038 3.038 3.038 . 0 0 "[ ]" 1
664 1 62 ASP HA 1 63 PHE H 3.000 . 3.500 3.552 3.552 3.552 0.052 1 0 "[ ]" 1
665 1 62 ASP HA 1 65 LYS H 3.000 . 3.500 3.563 3.563 3.563 0.063 1 0 "[ ]" 1
666 1 62 ASP H 1 62 ASP HB3 3.000 . 3.500 3.499 3.499 3.499 . 0 0 "[ ]" 1
667 1 62 ASP H 1 62 ASP HB2 3.000 . 3.500 2.250 2.250 2.250 . 0 0 "[ ]" 1
668 1 63 PHE HA 1 63 PHE HB3 3.000 . 3.500 2.658 2.658 2.658 . 0 0 "[ ]" 1
669 1 63 PHE HA 1 63 PHE HB2 3.000 . 3.500 3.006 3.006 3.006 . 0 0 "[ ]" 1
670 1 63 PHE HA 1 66 HIS H 3.000 . 3.500 3.415 3.415 3.415 . 0 0 "[ ]" 1
671 1 63 PHE HA 1 66 HIS HB3 3.000 . 3.500 2.703 2.703 2.703 . 0 0 "[ ]" 1
672 1 63 PHE HA 1 66 HIS HB2 3.000 . 3.500 3.534 3.534 3.534 0.034 1 0 "[ ]" 1
673 1 63 PHE H 1 64 MET H 3.000 . 3.500 2.634 2.634 2.634 . 0 0 "[ ]" 1
674 1 43 PHE QD 1 63 PHE QB 3.000 . 6.700 4.251 4.251 4.251 . 0 0 "[ ]" 1
675 1 63 PHE H 1 63 PHE HB3 3.000 . 3.500 3.473 3.473 3.473 . 0 0 "[ ]" 1
676 1 63 PHE HB3 1 63 PHE QD 3.000 . 5.700 2.686 2.686 2.686 . 0 0 "[ ]" 1
677 1 63 PHE HB3 1 64 MET H 4.000 . 5.000 3.378 3.378 3.378 . 0 0 "[ ]" 1
678 1 25 LEU QD 1 63 PHE HB2 3.000 . 5.800 3.979 3.979 3.979 . 0 0 "[ ]" 1
679 1 63 PHE H 1 63 PHE HB2 3.000 . 3.500 2.142 2.142 2.142 . 0 0 "[ ]" 1
680 1 63 PHE HB2 1 63 PHE QD 3.000 . 5.700 2.312 2.312 2.312 . 0 0 "[ ]" 1
681 1 63 PHE HB2 1 64 MET H 4.000 . 5.000 2.726 2.726 2.726 . 0 0 "[ ]" 1
682 1 59 TRP HE3 1 63 PHE QD 4.000 . 7.200 3.726 3.726 3.726 . 0 0 "[ ]" 1
683 1 59 TRP HZ3 1 63 PHE QD 3.000 . 5.700 4.877 4.877 4.877 . 0 0 "[ ]" 1
684 1 63 PHE HA 1 63 PHE QD 3.000 . 5.700 2.113 2.113 2.113 . 0 0 "[ ]" 1
685 1 63 PHE H 1 63 PHE QD 3.000 . 5.700 3.108 3.108 3.108 . 0 0 "[ ]" 1
686 1 63 PHE QD 1 67 LEU MD1 4.000 . 8.200 3.603 3.603 3.603 . 0 0 "[ ]" 1
687 1 63 PHE QD 1 67 LEU MD2 4.000 . 8.200 4.195 4.195 4.195 . 0 0 "[ ]" 1
688 1 25 LEU QD 1 63 PHE QE 4.000 . 9.500 3.359 3.359 3.359 . 0 0 "[ ]" 1
689 1 59 TRP HZ3 1 63 PHE QE 4.000 . 7.200 3.536 3.536 3.536 . 0 0 "[ ]" 1
690 1 63 PHE QE 1 67 LEU MD1 4.000 . 8.200 5.287 5.287 5.287 . 0 0 "[ ]" 1
691 1 63 PHE QE 1 67 LEU MD2 4.000 . 8.200 5.608 5.608 5.608 . 0 0 "[ ]" 1
692 1 28 TYR QE 1 64 MET HA 3.000 . 5.700 2.298 2.298 2.298 . 0 0 "[ ]" 1
693 1 64 MET H 1 64 MET HA 3.000 . 3.500 2.845 2.845 2.845 . 0 0 "[ ]" 1
694 1 64 MET HA 1 64 MET HG3 3.000 . 3.500 2.907 2.907 2.907 . 0 0 "[ ]" 1
695 1 64 MET HA 1 64 MET HG2 3.000 . 3.500 2.425 2.425 2.425 . 0 0 "[ ]" 1
696 1 64 MET HA 1 65 LYS H 4.000 . 5.000 3.581 3.581 3.581 . 0 0 "[ ]" 1
697 1 64 MET HA 1 67 LEU QB 3.000 . 4.500 2.103 2.103 2.103 . 0 0 "[ ]" 1
698 1 64 MET HA 1 67 LEU QD 3.000 . 5.800 1.947 1.947 1.947 . 0 0 "[ ]" 1
699 1 64 MET H 1 65 LYS H 3.000 . 3.500 2.795 2.795 2.795 . 0 0 "[ ]" 1
700 1 64 MET H 1 64 MET QB 3.000 . 4.500 2.305 2.305 2.305 . 0 0 "[ ]" 1
701 1 64 MET QB 1 64 MET ME 3.000 . 5.500 3.566 3.566 3.566 . 0 0 "[ ]" 1
702 1 64 MET HB3 1 65 LYS H 3.000 . 3.500 3.566 3.566 3.566 0.066 1 0 "[ ]" 1
703 1 28 TYR QD 1 64 MET ME 3.000 . 6.700 2.997 2.997 2.997 . 0 0 "[ ]" 1
704 1 28 TYR QE 1 64 MET ME 3.000 . 6.700 3.401 3.401 3.401 . 0 0 "[ ]" 1
705 1 30 ARG QD 1 64 MET ME 3.000 . 5.500 3.998 3.998 3.998 . 0 0 "[ ]" 1
706 1 41 VAL HA 1 64 MET ME 3.000 . 4.500 3.664 3.664 3.664 . 0 0 "[ ]" 1
707 1 41 VAL H 1 64 MET ME 3.000 . 4.500 4.598 4.598 4.598 0.098 1 0 "[ ]" 1
708 1 60 VAL MG2 1 64 MET ME 2.400 . 4.700 2.671 2.671 2.671 . 0 0 "[ ]" 1
709 1 61 GLN H 1 64 MET ME 4.000 . 6.000 4.341 4.341 4.341 . 0 0 "[ ]" 1
710 1 61 GLN QE 1 64 MET ME 4.000 . 6.000 4.947 4.947 4.947 . 0 0 "[ ]" 1
711 1 64 MET HA 1 64 MET ME 4.000 . 6.000 4.388 4.388 4.388 . 0 0 "[ ]" 1
712 1 64 MET H 1 64 MET ME 4.000 . 6.000 4.232 4.232 4.232 . 0 0 "[ ]" 1
713 1 64 MET H 1 64 MET QG 3.000 . 4.500 2.161 2.161 2.161 . 0 0 "[ ]" 1
714 1 64 MET ME 1 64 MET HG3 3.000 . 4.500 2.389 2.389 2.389 . 0 0 "[ ]" 1
715 1 64 MET ME 1 64 MET HG2 3.000 . 4.500 2.365 2.365 2.365 . 0 0 "[ ]" 1
716 1 65 LYS H 1 65 LYS HA 3.000 . 3.500 2.876 2.876 2.876 . 0 0 "[ ]" 1
717 1 65 LYS HA 1 65 LYS QD 4.000 . 6.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
718 1 65 LYS HA 1 65 LYS QG 3.000 . 4.500 2.326 2.326 2.326 . 0 0 "[ ]" 1
719 1 65 LYS HA 1 66 HIS H 4.000 . 5.000 3.567 3.567 3.567 . 0 0 "[ ]" 1
720 1 65 LYS HA 1 68 ASP H 3.000 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1
721 1 65 LYS H 1 66 HIS H 3.000 . 3.500 2.694 2.694 2.694 . 0 0 "[ ]" 1
722 1 62 ASP HA 1 65 LYS QB 3.000 . 4.500 3.105 3.105 3.105 . 0 0 "[ ]" 1
723 1 65 LYS H 1 65 LYS QB 3.000 . 4.500 2.288 2.288 2.288 . 0 0 "[ ]" 1
724 1 65 LYS QB 1 66 HIS H 3.000 . 4.500 2.362 2.362 2.362 . 0 0 "[ ]" 1
725 1 65 LYS H 1 65 LYS QD 3.000 . 4.500 3.672 3.672 3.672 . 0 0 "[ ]" 1
726 1 66 HIS H 1 66 HIS HA 3.000 . 3.500 2.885 2.885 2.885 . 0 0 "[ ]" 1
727 1 66 HIS HA 1 66 HIS HB3 3.000 . 3.500 3.041 3.041 3.041 . 0 0 "[ ]" 1
728 1 66 HIS HA 1 66 HIS HB2 3.000 . 3.500 2.510 2.510 2.510 . 0 0 "[ ]" 1
729 1 66 HIS HA 1 67 LEU H 4.000 . 5.000 3.543 3.543 3.543 . 0 0 "[ ]" 1
730 1 66 HIS H 1 67 LEU H 3.000 . 3.500 2.586 2.586 2.586 . 0 0 "[ ]" 1
731 1 66 HIS H 1 66 HIS QB 3.000 . 4.500 2.175 2.175 2.175 . 0 0 "[ ]" 1
732 1 66 HIS QB 1 67 LEU H 3.000 . 4.500 2.445 2.445 2.445 . 0 0 "[ ]" 1
733 1 67 LEU H 1 67 LEU HA 3.000 . 3.500 2.871 2.871 2.871 . 0 0 "[ ]" 1
734 1 67 LEU H 1 67 LEU HG 4.000 . 5.000 2.250 2.250 2.250 . 0 0 "[ ]" 1
735 1 67 LEU H 1 68 ASP H 3.000 . 3.500 2.684 2.684 2.684 . 0 0 "[ ]" 1
736 1 28 TYR QE 1 67 LEU QB 4.000 . 8.200 1.949 1.949 1.949 . 0 0 "[ ]" 1
737 1 67 LEU QB 1 67 LEU MD1 3.000 . 5.500 2.066 2.066 2.066 . 0 0 "[ ]" 1
738 1 67 LEU QB 1 67 LEU MD2 3.000 . 5.500 2.189 2.189 2.189 . 0 0 "[ ]" 1
739 1 28 TYR QD 1 67 LEU HB3 3.000 . 5.700 2.391 2.391 2.391 . 0 0 "[ ]" 1
740 1 67 LEU HB3 1 67 LEU HG 3.000 . 3.500 3.018 3.018 3.018 . 0 0 "[ ]" 1
741 1 67 LEU H 1 67 LEU HB3 3.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1
742 1 67 LEU HB3 1 68 ASP H 4.000 . 5.000 3.533 3.533 3.533 . 0 0 "[ ]" 1
743 1 28 TYR QD 1 67 LEU HB2 3.000 . 5.700 2.973 2.973 2.973 . 0 0 "[ ]" 1
744 1 67 LEU HB2 1 67 LEU HG 3.000 . 3.500 2.585 2.585 2.585 . 0 0 "[ ]" 1
745 1 67 LEU H 1 67 LEU HB2 3.000 . 3.500 2.270 2.270 2.270 . 0 0 "[ ]" 1
746 1 28 TYR H 1 67 LEU QD 4.000 . 7.300 4.097 4.097 4.097 . 0 0 "[ ]" 1
747 1 43 PHE QD 1 67 LEU QD 3.000 . 8.000 2.351 2.351 2.351 . 0 0 "[ ]" 1
748 1 43 PHE QE 1 67 LEU QD 3.000 . 8.000 1.977 1.977 1.977 . 0 0 "[ ]" 1
749 1 63 PHE HB2 1 67 LEU QD 3.000 . 5.800 3.195 3.195 3.195 . 0 0 "[ ]" 1
750 1 67 LEU HA 1 67 LEU QD 3.000 . 5.800 2.115 2.115 2.115 . 0 0 "[ ]" 1
751 1 27 SER HA 1 67 LEU MD1 3.000 . 4.500 3.633 3.633 3.633 . 0 0 "[ ]" 1
752 1 28 TYR QD 1 67 LEU MD1 3.000 . 6.700 2.095 2.095 2.095 . 0 0 "[ ]" 1
753 1 67 LEU H 1 67 LEU MD1 3.000 . 4.500 3.200 3.200 3.200 . 0 0 "[ ]" 1
754 1 27 SER HA 1 67 LEU MD2 3.000 . 4.500 3.002 3.002 3.002 . 0 0 "[ ]" 1
755 1 28 TYR QD 1 67 LEU MD2 3.000 . 6.700 3.235 3.235 3.235 . 0 0 "[ ]" 1
756 1 67 LEU H 1 67 LEU MD2 3.000 . 4.500 3.670 3.670 3.670 . 0 0 "[ ]" 1
757 1 68 ASP H 1 68 ASP HA 3.000 . 3.500 2.847 2.847 2.847 . 0 0 "[ ]" 1
758 1 68 ASP HA 1 69 LYS H 3.000 . 3.500 3.572 3.572 3.572 0.072 1 0 "[ ]" 1
759 1 68 ASP H 1 69 LYS H 3.000 . 3.500 2.816 2.816 2.816 . 0 0 "[ ]" 1
760 1 68 ASP HA 1 68 ASP HB3 3.000 . 3.500 2.550 2.550 2.550 . 0 0 "[ ]" 1
761 1 68 ASP HB3 1 69 LYS H 4.000 . 5.000 3.488 3.488 3.488 . 0 0 "[ ]" 1
762 1 68 ASP H 1 68 ASP HB2 4.000 . 5.000 2.308 2.308 2.308 . 0 0 "[ ]" 1
763 1 69 LYS H 1 69 LYS HA 3.000 . 3.500 2.364 2.364 2.364 . 0 0 "[ ]" 1
764 1 69 LYS HA 1 70 LYS H 3.000 . 3.500 3.538 3.538 3.538 0.038 1 0 "[ ]" 1
765 1 69 LYS HA 1 70 LYS QB 4.000 . 6.000 5.385 5.385 5.385 . 0 0 "[ ]" 1
766 1 69 LYS H 1 70 LYS H 4.000 . 5.000 4.260 4.260 4.260 . 0 0 "[ ]" 1
767 1 69 LYS H 1 69 LYS QB 3.000 . 4.500 2.997 2.997 2.997 . 0 0 "[ ]" 1
768 1 69 LYS H 1 69 LYS QG 4.000 . 6.000 2.793 2.793 2.793 . 0 0 "[ ]" 1
769 1 69 LYS QB 1 70 LYS HA 4.000 . 6.000 3.992 3.992 3.992 . 0 0 "[ ]" 1
770 1 70 LYS H 1 70 LYS HA 3.000 . 3.500 2.929 2.929 2.929 . 0 0 "[ ]" 1
771 1 70 LYS HA 1 71 THR H 3.000 . 3.500 2.245 2.245 2.245 . 0 0 "[ ]" 1
772 1 70 LYS QB 1 71 THR H 4.000 . 6.000 3.221 3.221 3.221 . 0 0 "[ ]" 1
773 1 70 LYS H 1 70 LYS HB3 3.000 . 3.500 3.522 3.522 3.522 0.022 1 0 "[ ]" 1
774 1 70 LYS H 1 70 LYS QG 3.000 . 4.500 2.310 2.310 2.310 . 0 0 "[ ]" 1
775 1 71 THR H 1 71 THR HA 3.000 . 3.500 2.965 2.965 2.965 . 0 0 "[ ]" 1
776 1 71 THR HA 1 71 THR MG 3.000 . 4.500 2.360 2.360 2.360 . 0 0 "[ ]" 1
777 1 71 THR HA 1 72 GLN H 3.000 . 3.500 3.571 3.571 3.571 0.071 1 0 "[ ]" 1
778 1 71 THR H 1 71 THR HB 3.000 . 3.500 2.807 2.807 2.807 . 0 0 "[ ]" 1
779 1 71 THR HB 1 71 THR MG 2.400 . 3.700 2.149 2.149 2.149 . 0 0 "[ ]" 1
780 1 71 THR H 1 72 GLN H 3.000 . 3.500 2.707 2.707 2.707 . 0 0 "[ ]" 1
781 1 71 THR H 1 71 THR MG 3.000 . 4.500 3.932 3.932 3.932 . 0 0 "[ ]" 1
782 1 72 GLN H 1 72 GLN HA 3.000 . 3.500 2.950 2.950 2.950 . 0 0 "[ ]" 1
783 1 72 GLN HA 1 72 GLN HB3 3.000 . 3.500 2.547 2.547 2.547 . 0 0 "[ ]" 1
784 1 72 GLN HA 1 72 GLN HB2 3.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
785 1 72 GLN HA 1 73 THR H 3.000 . 3.500 2.254 2.254 2.254 . 0 0 "[ ]" 1
786 1 72 GLN H 1 72 GLN HB3 3.000 . 3.500 3.533 3.533 3.533 0.033 1 0 "[ ]" 1
787 1 72 GLN HB3 1 72 GLN QG 2.400 . 3.700 2.330 2.330 2.330 . 0 0 "[ ]" 1
788 1 72 GLN H 1 72 GLN HB2 3.000 . 3.500 2.243 2.243 2.243 . 0 0 "[ ]" 1
789 1 72 GLN HB2 1 72 GLN QG 2.400 . 3.700 2.401 2.401 2.401 . 0 0 "[ ]" 1
790 1 73 THR H 1 73 THR HA 3.000 . 3.500 2.960 2.960 2.960 . 0 0 "[ ]" 1
791 1 73 THR H 1 73 THR HB 3.000 . 3.500 3.593 3.593 3.593 0.093 1 0 "[ ]" 1
792 1 73 THR HB 1 73 THR MG 2.400 . 3.700 2.133 2.133 2.133 . 0 0 "[ ]" 1
793 1 74 PRO HA 1 74 PRO HB3 3.000 . 3.500 2.310 2.310 2.310 . 0 0 "[ ]" 1
794 1 74 PRO HA 1 75 LYS H 2.400 . 2.700 2.616 2.616 2.616 . 0 0 "[ ]" 1
795 1 73 THR HA 1 74 PRO HD3 3.000 . 3.500 2.306 2.306 2.306 . 0 0 "[ ]" 1
796 1 73 THR HA 1 74 PRO HD2 3.000 . 3.500 2.265 2.265 2.265 . 0 0 "[ ]" 1
797 1 75 LYS H 1 75 LYS HA 3.000 . 3.500 2.917 2.917 2.917 . 0 0 "[ ]" 1
798 1 75 LYS HA 1 76 LEU H 3.000 . 3.500 2.323 2.323 2.323 . 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 32
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 0.405
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0257
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0127
_Distance_constraint_stats_list.Viol_average_violations_only 0.0450
_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 27 SER 0.129 0.098 1 0 "[ ]"
1 29 ARG 0.000 0.000 . 0 "[ ]"
1 31 THR 0.097 0.070 1 0 "[ ]"
1 40 ALA 0.097 0.070 1 0 "[ ]"
1 41 VAL 0.000 0.000 . 0 "[ ]"
1 42 ILE 0.000 0.000 . 0 "[ ]"
1 43 PHE 0.000 0.000 . 0 "[ ]"
1 44 LYS 0.129 0.098 1 0 "[ ]"
1 45 THR 0.052 0.052 1 0 "[ ]"
1 49 LYS 0.052 0.052 1 0 "[ ]"
1 51 ILE 0.000 0.000 . 0 "[ ]"
1 53 ALA 0.000 0.000 . 0 "[ ]"
1 58 LYS 0.067 0.067 1 0 "[ ]"
1 59 TRP 0.000 0.000 . 0 "[ ]"
1 60 VAL 0.000 0.000 . 0 "[ ]"
1 61 GLN 0.000 0.000 . 0 "[ ]"
1 62 ASP 0.081 0.067 1 0 "[ ]"
1 63 PHE 0.046 0.046 1 0 "[ ]"
1 64 MET 0.000 0.000 . 0 "[ ]"
1 65 LYS 0.000 0.000 . 0 "[ ]"
1 66 HIS 0.015 0.015 1 0 "[ ]"
1 67 LEU 0.046 0.046 1 0 "[ ]"
1 68 ASP 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 45 THR H 1 49 LYS O 2.000 . 2.300 2.352 2.352 2.352 0.052 1 0 "[ ]" 2
2 1 27 SER O 1 44 LYS H 2.000 . 2.300 1.690 1.690 1.690 0.010 1 0 "[ ]" 2
3 1 27 SER H 1 44 LYS O 2.000 . 2.300 2.398 2.398 2.398 0.098 1 0 "[ ]" 2
4 1 29 ARG H 1 42 ILE O 2.000 . 2.300 2.050 2.050 2.050 . 0 0 "[ ]" 2
5 1 29 ARG O 1 42 ILE H 2.000 . 2.300 1.886 1.886 1.886 . 0 0 "[ ]" 2
6 1 31 THR H 1 40 ALA O 2.000 . 2.300 2.370 2.370 2.370 0.070 1 0 "[ ]" 2
7 1 43 PHE O 1 51 ILE H 2.000 . 2.300 2.249 2.249 2.249 . 0 0 "[ ]" 2
8 1 43 PHE H 1 51 ILE O 2.000 . 2.300 2.018 2.018 2.018 . 0 0 "[ ]" 2
9 1 41 VAL O 1 53 ALA H 2.000 . 2.500 1.949 1.949 1.949 . 0 0 "[ ]" 2
10 1 45 THR N 1 49 LYS O 3.000 2.500 3.300 3.196 3.196 3.196 . 0 0 "[ ]" 2
11 1 27 SER N 1 44 LYS O 3.000 2.500 3.300 3.321 3.321 3.321 0.021 1 0 "[ ]" 2
12 1 27 SER O 1 44 LYS N 3.000 2.500 3.300 2.595 2.595 2.595 . 0 0 "[ ]" 2
13 1 29 ARG N 1 42 ILE O 3.000 2.500 3.300 2.671 2.671 2.671 . 0 0 "[ ]" 2
14 1 29 ARG O 1 42 ILE N 3.000 2.500 3.300 2.754 2.754 2.754 . 0 0 "[ ]" 2
15 1 31 THR N 1 40 ALA O 3.000 2.500 3.300 3.327 3.327 3.327 0.027 1 0 "[ ]" 2
16 1 43 PHE O 1 51 ILE N 3.000 2.500 3.300 3.167 3.167 3.167 . 0 0 "[ ]" 2
17 1 43 PHE N 1 51 ILE O 3.000 2.500 3.300 2.994 2.994 2.994 . 0 0 "[ ]" 2
18 1 41 VAL O 1 53 ALA N 3.000 2.500 3.300 2.849 2.849 2.849 . 0 0 "[ ]" 2
19 1 58 LYS O 1 62 ASP H 2.000 . 2.300 1.633 1.633 1.633 0.067 1 0 "[ ]" 2
20 1 59 TRP O 1 63 PHE H 2.000 . 2.300 2.110 2.110 2.110 . 0 0 "[ ]" 2
21 1 60 VAL O 1 64 MET H 2.000 . 2.300 1.890 1.890 1.890 . 0 0 "[ ]" 2
22 1 61 GLN O 1 65 LYS H 2.000 . 2.300 2.294 2.294 2.294 . 0 0 "[ ]" 2
23 1 62 ASP O 1 66 HIS H 2.000 . 2.300 2.315 2.315 2.315 0.015 1 0 "[ ]" 2
24 1 63 PHE O 1 67 LEU H 2.000 . 2.300 1.654 1.654 1.654 0.046 1 0 "[ ]" 2
25 1 64 MET O 1 68 ASP H 2.000 . 2.300 1.823 1.823 1.823 . 0 0 "[ ]" 2
26 1 58 LYS O 1 62 ASP N 3.000 2.500 3.300 2.564 2.564 2.564 . 0 0 "[ ]" 2
27 1 59 TRP O 1 63 PHE N 3.000 2.500 3.300 2.980 2.980 2.980 . 0 0 "[ ]" 2
28 1 60 VAL O 1 64 MET N 3.000 2.500 3.300 2.805 2.805 2.805 . 0 0 "[ ]" 2
29 1 61 GLN O 1 65 LYS N 3.000 2.500 3.300 3.192 3.192 3.192 . 0 0 "[ ]" 2
30 1 62 ASP O 1 66 HIS N 3.000 2.500 3.300 3.279 3.279 3.279 . 0 0 "[ ]" 2
31 1 63 PHE O 1 67 LEU N 3.000 2.500 3.300 2.592 2.592 2.592 . 0 0 "[ ]" 2
32 1 64 MET O 1 68 ASP N 3.000 2.500 3.300 2.733 2.733 2.733 . 0 0 "[ ]" 2
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