NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382010 |
1jav   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jav
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 358
_Distance_constraint_stats_list.Viol_count 124
_Distance_constraint_stats_list.Viol_total 76.099
_Distance_constraint_stats_list.Viol_max 2.734
_Distance_constraint_stats_list.Viol_rms 0.4441
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2126
_Distance_constraint_stats_list.Viol_average_violations_only 0.6137
_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 LYS 0.401 0.401 1 0 "[ ]"
1 2 TRP 3.640 1.012 1 1 [+]
1 3 ALA 3.252 0.783 1 1 [+]
1 4 SER 4.243 1.012 1 1 [+]
1 5 LEU 8.898 2.734 1 1 [+]
1 6 TRP 6.901 2.734 1 1 [+]
1 7 ASN 6.896 1.937 1 1 [+]
1 8 TRP 10.157 1.081 1 1 [+]
1 9 PHE 7.997 2.439 1 1 [+]
1 10 ASN 4.109 0.889 1 1 [+]
1 11 ILE 10.468 1.937 1 1 [+]
1 12 THR 7.234 0.986 1 1 [+]
1 13 ASN 8.483 2.657 1 1 [+]
1 14 TRP 15.346 1.733 1 1 [+]
1 15 LEU 7.075 1.918 1 1 [+]
1 16 TRP 20.870 2.657 1 1 [+]
1 17 TYR 10.080 2.508 1 1 [+]
1 18 ILE 4.328 1.016 1 1 [+]
1 19 LYS 1.235 0.881 1 1 [+]
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 LYS HA 1 1 LYS QB 2.800 . 2.800 2.181 2.181 2.181 . 0 0 "[ ]" 1
2 1 1 LYS HA 1 1 LYS QD 5.000 . 5.000 4.347 4.347 4.347 . 0 0 "[ ]" 1
3 1 1 LYS QB 1 1 LYS QD 2.800 . 2.800 2.207 2.207 2.207 . 0 0 "[ ]" 1
4 1 1 LYS QB 1 2 TRP HD1 5.000 . 5.000 3.254 3.254 3.254 . 0 0 "[ ]" 1
5 1 1 LYS QD 1 2 TRP HE1 5.000 . 5.000 3.899 3.899 3.899 . 0 0 "[ ]" 1
6 1 1 LYS HA 1 2 TRP H 2.800 . 2.800 2.742 2.742 2.742 . 0 0 "[ ]" 1
7 1 1 LYS QB 1 2 TRP H 3.400 . 3.400 1.868 1.868 1.868 . 0 0 "[ ]" 1
8 1 1 LYS QD 1 2 TRP HZ2 5.000 . 5.000 4.451 4.451 4.451 . 0 0 "[ ]" 1
9 1 1 LYS QE 1 2 TRP HZ2 5.000 . 5.000 4.194 4.194 4.194 . 0 0 "[ ]" 1
10 1 2 TRP QB 1 2 TRP HD1 2.800 . 2.800 2.584 2.584 2.584 . 0 0 "[ ]" 1
11 1 2 TRP QB 1 2 TRP HE3 2.800 . 2.800 2.612 2.612 2.612 . 0 0 "[ ]" 1
12 1 2 TRP H 1 2 TRP QB 3.400 . 3.400 2.607 2.607 2.607 . 0 0 "[ ]" 1
13 1 2 TRP H 1 2 TRP HD1 3.400 . 3.400 2.465 2.465 2.465 . 0 0 "[ ]" 1
14 1 2 TRP H 1 2 TRP HE3 5.000 . 5.000 4.835 4.835 4.835 . 0 0 "[ ]" 1
15 1 2 TRP QB 1 2 TRP HZ3 5.000 . 5.000 4.836 4.836 4.836 . 0 0 "[ ]" 1
16 1 1 LYS HA 1 3 ALA H 5.000 . 5.000 4.048 4.048 4.048 . 0 0 "[ ]" 1
17 1 1 LYS QB 1 3 ALA H 5.000 . 5.000 3.061 3.061 3.061 . 0 0 "[ ]" 1
18 1 1 LYS QG 1 3 ALA H 5.000 . 5.000 2.036 2.036 2.036 . 0 0 "[ ]" 1
19 1 2 TRP QB 1 3 ALA MB 5.000 . 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 1
20 1 2 TRP HD1 1 3 ALA MB 5.000 . 5.000 5.783 5.783 5.783 0.783 1 1 [+] 1
21 1 2 TRP HE3 1 3 ALA MB 5.000 . 5.000 4.479 4.479 4.479 . 0 0 "[ ]" 1
22 1 2 TRP H 1 3 ALA MB 5.000 . 5.000 4.217 4.217 4.217 . 0 0 "[ ]" 1
23 1 2 TRP HZ3 1 3 ALA MB 5.000 . 5.000 4.766 4.766 4.766 . 0 0 "[ ]" 1
24 1 2 TRP HA 1 3 ALA H 2.800 . 2.800 3.219 3.219 3.219 0.419 1 0 "[ ]" 1
25 1 2 TRP QB 1 3 ALA H 3.400 . 3.400 3.910 3.910 3.910 0.510 1 1 [+] 1
26 1 2 TRP HD1 1 3 ALA H 5.000 . 5.000 4.879 4.879 4.879 . 0 0 "[ ]" 1
27 1 2 TRP HE3 1 3 ALA H 5.000 . 5.000 4.304 4.304 4.304 . 0 0 "[ ]" 1
28 1 2 TRP H 1 3 ALA H 3.400 . 3.400 2.761 2.761 2.761 . 0 0 "[ ]" 1
29 1 3 ALA H 1 3 ALA HA 2.800 . 2.800 2.832 2.832 2.832 0.032 1 0 "[ ]" 1
30 1 3 ALA H 1 3 ALA MB 2.800 . 2.800 2.040 2.040 2.040 . 0 0 "[ ]" 1
31 1 1 LYS QB 1 4 SER H 5.000 . 5.000 5.401 5.401 5.401 0.401 1 0 "[ ]" 1
32 1 2 TRP QB 1 4 SER QB 5.000 . 5.000 6.012 6.012 6.012 1.012 1 1 [+] 1
33 1 2 TRP HA 1 4 SER H 2.800 . 2.800 2.998 2.998 2.998 0.198 1 0 "[ ]" 1
34 1 3 ALA MB 1 4 SER HA 5.000 . 5.000 4.000 4.000 4.000 . 0 0 "[ ]" 1
35 1 3 ALA MB 1 4 SER QB 5.000 . 5.000 4.235 4.235 4.235 . 0 0 "[ ]" 1
36 1 3 ALA HA 1 4 SER H 2.800 . 2.800 3.222 3.222 3.222 0.422 1 0 "[ ]" 1
37 1 3 ALA MB 1 4 SER H 3.400 . 3.400 3.406 3.406 3.406 0.006 1 0 "[ ]" 1
38 1 3 ALA H 1 4 SER H 3.400 . 3.400 2.786 2.786 2.786 . 0 0 "[ ]" 1
39 1 4 SER H 1 4 SER QB 3.400 . 3.400 2.844 2.844 2.844 . 0 0 "[ ]" 1
40 1 2 TRP QB 1 5 LEU QB 5.000 . 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 1
41 1 2 TRP HE3 1 5 LEU QB 5.000 . 5.000 4.405 4.405 4.405 . 0 0 "[ ]" 1
42 1 2 TRP HE3 1 5 LEU QD 5.000 . 5.000 1.884 1.884 1.884 . 0 0 "[ ]" 1
43 1 2 TRP HH2 1 5 LEU QD 5.000 . 5.000 4.903 4.903 4.903 . 0 0 "[ ]" 1
44 1 2 TRP HZ3 1 5 LEU QD 5.000 . 5.000 3.237 3.237 3.237 . 0 0 "[ ]" 1
45 1 2 TRP QB 1 5 LEU QD 5.000 . 5.000 2.062 2.062 2.062 . 0 0 "[ ]" 1
46 1 2 TRP HD1 1 5 LEU QD 5.000 . 5.000 5.059 5.059 5.059 0.059 1 0 "[ ]" 1
47 1 2 TRP HZ2 1 5 LEU QD 5.000 . 5.000 5.660 5.660 5.660 0.660 1 1 [+] 1
48 1 3 ALA HA 1 5 LEU H 5.000 . 5.000 3.433 3.433 3.433 . 0 0 "[ ]" 1
49 1 3 ALA MB 1 5 LEU H 5.000 . 5.000 4.374 4.374 4.374 . 0 0 "[ ]" 1
50 1 3 ALA H 1 5 LEU H 5.000 . 5.000 4.968 4.968 4.968 . 0 0 "[ ]" 1
51 1 4 SER HA 1 5 LEU QD 5.000 . 5.000 5.166 5.166 5.166 0.166 1 0 "[ ]" 1
52 1 4 SER HA 1 5 LEU H 2.800 . 2.800 2.901 2.901 2.901 0.101 1 0 "[ ]" 1
53 1 4 SER QB 1 5 LEU H 3.400 . 3.400 4.045 4.045 4.045 0.645 1 1 [+] 1
54 1 4 SER H 1 5 LEU H 2.800 . 2.800 2.862 2.862 2.862 0.062 1 0 "[ ]" 1
55 1 5 LEU MD1 1 5 LEU MD2 2.800 . 2.800 1.960 1.960 1.960 . 0 0 "[ ]" 1
56 1 5 LEU QB 1 5 LEU HG 2.800 . 2.800 2.485 2.485 2.485 . 0 0 "[ ]" 1
57 1 5 LEU H 1 5 LEU QB 2.800 . 2.800 3.012 3.012 3.012 0.212 1 0 "[ ]" 1
58 1 5 LEU H 1 5 LEU QD 5.000 . 5.000 3.210 3.210 3.210 . 0 0 "[ ]" 1
59 1 5 LEU H 1 5 LEU HG 3.400 . 3.400 2.284 2.284 2.284 . 0 0 "[ ]" 1
60 1 3 ALA HA 1 6 TRP QB 5.000 . 5.000 4.142 4.142 4.142 . 0 0 "[ ]" 1
61 1 3 ALA HA 1 6 TRP HD1 3.400 . 3.400 2.808 2.808 2.808 . 0 0 "[ ]" 1
62 1 3 ALA MB 1 6 TRP HD1 5.000 . 5.000 3.159 3.159 3.159 . 0 0 "[ ]" 1
63 1 3 ALA HA 1 6 TRP HE1 5.000 . 5.000 4.679 4.679 4.679 . 0 0 "[ ]" 1
64 1 3 ALA HA 1 6 TRP H 5.000 . 5.000 4.019 4.019 4.019 . 0 0 "[ ]" 1
65 1 3 ALA MB 1 6 TRP H 5.000 . 5.000 4.845 4.845 4.845 . 0 0 "[ ]" 1
66 1 4 SER HA 1 6 TRP H 5.000 . 5.000 3.835 3.835 3.835 . 0 0 "[ ]" 1
67 1 5 LEU QD 1 6 TRP HA 5.000 . 5.000 2.971 2.971 2.971 . 0 0 "[ ]" 1
68 1 5 LEU HA 1 6 TRP H 3.400 . 3.400 3.378 3.378 3.378 . 0 0 "[ ]" 1
69 1 5 LEU QB 1 6 TRP H 3.400 . 3.400 3.767 3.767 3.767 0.367 1 0 "[ ]" 1
70 1 5 LEU QD 1 6 TRP H 5.000 . 5.000 3.172 3.172 3.172 . 0 0 "[ ]" 1
71 1 5 LEU HG 1 6 TRP H 3.400 . 3.400 2.797 2.797 2.797 . 0 0 "[ ]" 1
72 1 5 LEU H 1 6 TRP H 2.800 . 2.800 1.764 1.764 1.764 0.036 1 0 "[ ]" 1
73 1 5 LEU QD 1 6 TRP HZ3 5.000 . 5.000 7.734 7.734 7.734 2.734 1 1 [+] 1
74 1 6 TRP HA 1 6 TRP QB 2.800 . 2.800 2.171 2.171 2.171 . 0 0 "[ ]" 1
75 1 6 TRP QB 1 6 TRP HD1 3.400 . 3.400 2.582 2.582 2.582 . 0 0 "[ ]" 1
76 1 6 TRP QB 1 6 TRP HE3 3.400 . 3.400 2.614 2.614 2.614 . 0 0 "[ ]" 1
77 1 6 TRP H 1 6 TRP QB . . 2.800 2.441 2.441 2.441 . 0 0 "[ ]" 1
78 1 6 TRP H 1 6 TRP HD1 3.400 . 3.400 2.758 2.758 2.758 . 0 0 "[ ]" 1
79 1 6 TRP H 1 6 TRP HE1 5.000 . 5.000 4.877 4.877 4.877 . 0 0 "[ ]" 1
80 1 6 TRP QB 1 6 TRP HZ3 5.000 . 5.000 4.840 4.840 4.840 . 0 0 "[ ]" 1
81 1 3 ALA MB 1 7 ASN QD 5.000 . 5.000 5.506 5.506 5.506 0.506 1 1 [+] 1
82 1 3 ALA HA 1 7 ASN H 5.000 . 5.000 5.575 5.575 5.575 0.575 1 1 [+] 1
83 1 4 SER HA 1 7 ASN QB 5.000 . 5.000 4.504 4.504 4.504 . 0 0 "[ ]" 1
84 1 4 SER QB 1 7 ASN QB 5.000 . 5.000 5.348 5.348 5.348 0.348 1 0 "[ ]" 1
85 1 4 SER HA 1 7 ASN QD 5.000 . 5.000 2.345 2.345 2.345 . 0 0 "[ ]" 1
86 1 4 SER QB 1 7 ASN QD 5.000 . 5.000 3.144 3.144 3.144 . 0 0 "[ ]" 1
87 1 4 SER HA 1 7 ASN H 3.400 . 3.400 3.885 3.885 3.885 0.485 1 0 "[ ]" 1
88 1 4 SER QB 1 7 ASN H 5.000 . 5.000 5.397 5.397 5.397 0.397 1 0 "[ ]" 1
89 1 5 LEU QD 1 7 ASN QD 5.000 . 5.000 4.757 4.757 4.757 . 0 0 "[ ]" 1
90 1 5 LEU HA 1 7 ASN H 3.400 . 3.400 4.247 4.247 4.247 0.847 1 1 [+] 1
91 1 5 LEU QD 1 7 ASN H 5.000 . 5.000 4.726 4.726 4.726 . 0 0 "[ ]" 1
92 1 5 LEU HG 1 7 ASN H 5.000 . 5.000 5.044 5.044 5.044 0.044 1 0 "[ ]" 1
93 1 6 TRP HD1 1 7 ASN QD 5.000 . 5.000 4.859 4.859 4.859 . 0 0 "[ ]" 1
94 1 6 TRP QB 1 7 ASN H 3.400 . 3.400 3.506 3.506 3.506 0.106 1 0 "[ ]" 1
95 1 6 TRP HD1 1 7 ASN H 5.000 . 5.000 3.466 3.466 3.466 . 0 0 "[ ]" 1
96 1 6 TRP H 1 7 ASN H 2.800 . 2.800 2.275 2.275 2.275 . 0 0 "[ ]" 1
97 1 7 ASN HA 1 7 ASN QB 2.800 . 2.800 2.152 2.152 2.152 . 0 0 "[ ]" 1
98 1 7 ASN H 1 7 ASN HA 2.800 . 2.800 2.776 2.776 2.776 . 0 0 "[ ]" 1
99 1 7 ASN H 1 7 ASN QB 2.800 . 2.800 2.906 2.906 2.906 0.106 1 0 "[ ]" 1
100 1 7 ASN H 1 7 ASN QD 5.000 . 5.000 2.467 2.467 2.467 . 0 0 "[ ]" 1
101 1 5 LEU QD 1 8 TRP QB 5.000 . 5.000 5.737 5.737 5.737 0.737 1 1 [+] 1
102 1 5 LEU HA 1 8 TRP QB 3.400 . 3.400 4.316 4.316 4.316 0.916 1 1 [+] 1
103 1 5 LEU HA 1 8 TRP HE1 5.000 . 5.000 3.691 3.691 3.691 . 0 0 "[ ]" 1
104 1 6 TRP HA 1 8 TRP H 3.400 . 3.400 3.604 3.604 3.604 0.204 1 0 "[ ]" 1
105 1 7 ASN QD 1 8 TRP HA 5.000 . 5.000 4.142 4.142 4.142 . 0 0 "[ ]" 1
106 1 7 ASN H 1 8 TRP HA 5.000 . 5.000 5.341 5.341 5.341 0.341 1 0 "[ ]" 1
107 1 7 ASN H 1 8 TRP QB 5.000 . 5.000 4.653 4.653 4.653 . 0 0 "[ ]" 1
108 1 7 ASN QB 1 8 TRP HD1 5.000 . 5.000 5.368 5.368 5.368 0.368 1 0 "[ ]" 1
109 1 7 ASN HA 1 8 TRP H 3.400 . 3.400 3.429 3.429 3.429 0.029 1 0 "[ ]" 1
110 1 7 ASN QD 1 8 TRP H 5.000 . 5.000 2.267 2.267 2.267 . 0 0 "[ ]" 1
111 1 7 ASN H 1 8 TRP H 3.400 . 3.400 2.714 2.714 2.714 . 0 0 "[ ]" 1
112 1 8 TRP QB 1 8 TRP HE3 3.400 . 3.400 2.518 2.518 2.518 . 0 0 "[ ]" 1
113 1 8 TRP H 1 8 TRP QB 3.400 . 3.400 2.521 2.521 2.521 . 0 0 "[ ]" 1
114 1 8 TRP HA 1 8 TRP HZ3 5.000 . 5.000 6.081 6.081 6.081 1.081 1 1 [+] 1
115 1 8 TRP QB 1 8 TRP HZ3 5.000 . 5.000 4.755 4.755 4.755 . 0 0 "[ ]" 1
116 1 5 LEU QD 1 9 PHE QB 5.000 . 5.000 2.921 2.921 2.921 . 0 0 "[ ]" 1
117 1 5 LEU H 1 9 PHE QB 5.000 . 5.000 5.436 5.436 5.436 0.436 1 0 "[ ]" 1
118 1 5 LEU QB 1 9 PHE QD 5.000 . 5.000 4.096 4.096 4.096 . 0 0 "[ ]" 1
119 1 5 LEU QD 1 9 PHE QD 3.400 . 3.400 3.124 3.124 3.124 . 0 0 "[ ]" 1
120 1 5 LEU HG 1 9 PHE QD 5.000 . 5.000 5.875 5.875 5.875 0.875 1 1 [+] 1
121 1 5 LEU QD 1 9 PHE QE 5.000 . 5.000 4.158 4.158 4.158 . 0 0 "[ ]" 1
122 1 5 LEU HA 1 9 PHE H 5.000 . 5.000 4.558 4.558 4.558 . 0 0 "[ ]" 1
123 1 6 TRP HE3 1 9 PHE QB 5.000 . 5.000 4.263 4.263 4.263 . 0 0 "[ ]" 1
124 1 6 TRP HE3 1 9 PHE QD 3.400 . 3.400 5.839 5.839 5.839 2.439 1 1 [+] 1
125 1 8 TRP HE1 1 9 PHE HA 5.000 . 5.000 4.568 4.568 4.568 . 0 0 "[ ]" 1
126 1 8 TRP HE3 1 9 PHE QB 5.000 . 5.000 6.000 6.000 6.000 1.000 1 1 [+] 1
127 1 8 TRP HZ2 1 9 PHE QD 3.400 . 3.400 4.107 4.107 4.107 0.707 1 1 [+] 1
128 1 8 TRP HA 1 9 PHE H 5.000 . 5.000 3.451 3.451 3.451 . 0 0 "[ ]" 1
129 1 8 TRP QB 1 9 PHE H 3.400 . 3.400 3.523 3.523 3.523 0.123 1 0 "[ ]" 1
130 1 8 TRP HE3 1 9 PHE H 5.000 . 5.000 5.148 5.148 5.148 0.148 1 0 "[ ]" 1
131 1 8 TRP H 1 9 PHE H 3.400 . 3.400 1.950 1.950 1.950 . 0 0 "[ ]" 1
132 1 9 PHE H 1 9 PHE QB 3.400 . 3.400 2.166 2.166 2.166 . 0 0 "[ ]" 1
133 1 6 TRP HA 1 10 ASN H 5.000 . 5.000 3.975 3.975 3.975 . 0 0 "[ ]" 1
134 1 7 ASN QB 1 10 ASN HD22 5.000 . 5.000 5.298 5.298 5.298 0.298 1 0 "[ ]" 1
135 1 7 ASN QB 1 10 ASN H 5.000 . 5.000 5.509 5.509 5.509 0.509 1 1 [+] 1
136 1 8 TRP H 1 10 ASN QB 5.000 . 5.000 5.535 5.535 5.535 0.535 1 1 [+] 1
137 1 8 TRP HA 1 10 ASN H 5.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
138 1 8 TRP QB 1 10 ASN H 5.000 . 5.000 4.838 4.838 4.838 . 0 0 "[ ]" 1
139 1 8 TRP HE3 1 10 ASN H 5.000 . 5.000 5.889 5.889 5.889 0.889 1 1 [+] 1
140 1 8 TRP H 1 10 ASN H 5.000 . 5.000 3.676 3.676 3.676 . 0 0 "[ ]" 1
141 1 9 PHE HA 1 10 ASN H 2.800 . 2.800 3.441 3.441 3.441 0.641 1 1 [+] 1
142 1 9 PHE QB 1 10 ASN H . . 3.400 2.967 2.967 2.967 . 0 0 "[ ]" 1
143 1 9 PHE QD 1 10 ASN H 5.000 . 5.000 4.441 4.441 4.441 . 0 0 "[ ]" 1
144 1 9 PHE H 1 10 ASN H 2.800 . 2.800 2.573 2.573 2.573 . 0 0 "[ ]" 1
145 1 10 ASN QB 1 10 ASN HD22 3.400 . 3.400 3.337 3.337 3.337 . 0 0 "[ ]" 1
146 1 10 ASN H 1 10 ASN QB 3.400 . 3.400 2.645 2.645 2.645 . 0 0 "[ ]" 1
147 1 10 ASN H 1 10 ASN HD21 5.000 . 5.000 4.056 4.056 4.056 . 0 0 "[ ]" 1
148 1 6 TRP HZ3 1 11 ILE QG 5.000 . 5.000 6.014 6.014 6.014 1.014 1 1 [+] 1
149 1 7 ASN QD 1 11 ILE MD 5.000 . 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 1
150 1 7 ASN QD 1 11 ILE MG 5.000 . 5.000 6.937 6.937 6.937 1.937 1 1 [+] 1
151 1 8 TRP HA 1 11 ILE HB 5.000 . 5.000 2.865 2.865 2.865 . 0 0 "[ ]" 1
152 1 8 TRP HE3 1 11 ILE HB 5.000 . 5.000 3.241 3.241 3.241 . 0 0 "[ ]" 1
153 1 8 TRP HA 1 11 ILE MD 5.000 . 5.000 1.903 1.903 1.903 . 0 0 "[ ]" 1
154 1 8 TRP HE3 1 11 ILE MD 5.000 . 5.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
155 1 8 TRP HD1 1 11 ILE QG 5.000 . 5.000 6.055 6.055 6.055 1.055 1 1 [+] 1
156 1 8 TRP HA 1 11 ILE H 5.000 . 5.000 3.010 3.010 3.010 . 0 0 "[ ]" 1
157 1 8 TRP QB 1 11 ILE H 5.000 . 5.000 4.486 4.486 4.486 . 0 0 "[ ]" 1
158 1 9 PHE HA 1 11 ILE H 5.000 . 5.000 3.944 3.944 3.944 . 0 0 "[ ]" 1
159 1 9 PHE H 1 11 ILE H 5.000 . 5.000 3.891 3.891 3.891 . 0 0 "[ ]" 1
160 1 10 ASN H 1 11 ILE HA 5.000 . 5.000 4.808 4.808 4.808 . 0 0 "[ ]" 1
161 1 10 ASN QB 1 11 ILE H 3.400 . 3.400 3.714 3.714 3.714 0.314 1 0 "[ ]" 1
162 1 10 ASN H 1 11 ILE H 3.400 . 3.400 2.209 2.209 2.209 . 0 0 "[ ]" 1
163 1 11 ILE HA 1 11 ILE HB 2.800 . 2.800 3.018 3.018 3.018 0.218 1 0 "[ ]" 1
164 1 11 ILE HA 1 11 ILE MD 3.400 . 3.400 3.804 3.804 3.804 0.404 1 0 "[ ]" 1
165 1 11 ILE HB 1 11 ILE MD 3.400 . 3.400 2.529 2.529 2.529 . 0 0 "[ ]" 1
166 1 11 ILE HA 1 11 ILE QG 3.400 . 3.400 2.449 2.449 2.449 . 0 0 "[ ]" 1
167 1 11 ILE H 1 11 ILE HA 2.800 . 2.800 2.867 2.867 2.867 0.067 1 0 "[ ]" 1
168 1 11 ILE H 1 11 ILE HB 2.800 . 2.800 2.616 2.616 2.616 . 0 0 "[ ]" 1
169 1 11 ILE H 1 11 ILE MD 5.000 . 5.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
170 1 11 ILE H 1 11 ILE QG 3.400 . 3.400 2.087 2.087 2.087 . 0 0 "[ ]" 1
171 1 11 ILE H 1 11 ILE MG 3.400 . 3.400 3.786 3.786 3.786 0.386 1 0 "[ ]" 1
172 1 8 TRP HE1 1 12 THR MG 5.000 . 5.000 5.986 5.986 5.986 0.986 1 1 [+] 1
173 1 8 TRP HE3 1 12 THR MG 5.000 . 5.000 3.305 3.305 3.305 . 0 0 "[ ]" 1
174 1 8 TRP HZ2 1 12 THR MG 5.000 . 5.000 4.479 4.479 4.479 . 0 0 "[ ]" 1
175 1 9 PHE HA 1 12 THR H 5.000 . 5.000 3.788 3.788 3.788 . 0 0 "[ ]" 1
176 1 10 ASN HA 1 12 THR H 5.000 . 5.000 4.035 4.035 4.035 . 0 0 "[ ]" 1
177 1 10 ASN QB 1 12 THR H 5.000 . 5.000 5.135 5.135 5.135 0.135 1 0 "[ ]" 1
178 1 10 ASN H 1 12 THR H 5.000 . 5.000 4.066 4.066 4.066 . 0 0 "[ ]" 1
179 1 11 ILE H 1 12 THR HA 5.000 . 5.000 5.075 5.075 5.075 0.075 1 0 "[ ]" 1
180 1 11 ILE HB 1 12 THR MG 5.000 . 5.000 4.045 4.045 4.045 . 0 0 "[ ]" 1
181 1 11 ILE H 1 12 THR MG 5.000 . 5.000 4.840 4.840 4.840 . 0 0 "[ ]" 1
182 1 11 ILE HA 1 12 THR H 3.400 . 3.400 3.495 3.495 3.495 0.095 1 0 "[ ]" 1
183 1 11 ILE HB 1 12 THR H 3.400 . 3.400 2.838 2.838 2.838 . 0 0 "[ ]" 1
184 1 11 ILE MD 1 12 THR H 5.000 . 5.000 4.793 4.793 4.793 . 0 0 "[ ]" 1
185 1 11 ILE QG 1 12 THR H 5.000 . 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
186 1 11 ILE H 1 12 THR H 2.800 . 2.800 2.446 2.446 2.446 . 0 0 "[ ]" 1
187 1 12 THR HA 1 12 THR MG 2.800 . 2.800 2.097 2.097 2.097 . 0 0 "[ ]" 1
188 1 12 THR H 1 12 THR HA 2.800 . 2.800 2.818 2.818 2.818 0.018 1 0 "[ ]" 1
189 1 12 THR H 1 12 THR HB 2.800 . 2.800 3.463 3.463 3.463 0.663 1 1 [+] 1
190 1 12 THR H 1 12 THR MG 3.400 . 3.400 3.017 3.017 3.017 . 0 0 "[ ]" 1
191 1 9 PHE HA 1 13 ASN QD 5.000 . 5.000 5.611 5.611 5.611 0.611 1 1 [+] 1
192 1 9 PHE HA 1 13 ASN H 5.000 . 5.000 6.018 6.018 6.018 1.018 1 1 [+] 1
193 1 10 ASN HD21 1 13 ASN QB 5.000 . 5.000 4.563 4.563 4.563 . 0 0 "[ ]" 1
194 1 10 ASN QB 1 13 ASN QD 5.000 . 5.000 2.765 2.765 2.765 . 0 0 "[ ]" 1
195 1 10 ASN HA 1 13 ASN H 3.400 . 3.400 3.984 3.984 3.984 0.584 1 1 [+] 1
196 1 10 ASN QB 1 13 ASN H 5.000 . 5.000 4.984 4.984 4.984 . 0 0 "[ ]" 1
197 1 10 ASN HD21 1 13 ASN H 5.000 . 5.000 4.892 4.892 4.892 . 0 0 "[ ]" 1
198 1 11 ILE HA 1 13 ASN H 5.000 . 5.000 3.319 3.319 3.319 . 0 0 "[ ]" 1
199 1 12 THR MG 1 13 ASN HA 5.000 . 5.000 5.331 5.331 5.331 0.331 1 0 "[ ]" 1
200 1 12 THR H 1 13 ASN HA 5.000 . 5.000 5.188 5.188 5.188 0.188 1 0 "[ ]" 1
201 1 12 THR H 1 13 ASN QB 5.000 . 5.000 4.796 4.796 4.796 . 0 0 "[ ]" 1
202 1 12 THR HB 1 13 ASN H 3.400 . 3.400 3.918 3.918 3.918 0.518 1 1 [+] 1
203 1 12 THR MG 1 13 ASN H 5.000 . 5.000 4.428 4.428 4.428 . 0 0 "[ ]" 1
204 1 12 THR H 1 13 ASN H 2.800 . 2.800 2.717 2.717 2.717 . 0 0 "[ ]" 1
205 1 13 ASN H 1 13 ASN QB 2.800 . 2.800 2.479 2.479 2.479 . 0 0 "[ ]" 1
206 1 13 ASN H 1 13 ASN QD 5.000 . 5.000 3.361 3.361 3.361 . 0 0 "[ ]" 1
207 1 8 TRP HA 1 14 TRP HE1 5.000 . 5.000 6.040 6.040 6.040 1.040 1 1 [+] 1
208 1 10 ASN HA 1 14 TRP HE1 5.000 . 5.000 4.615 4.615 4.615 . 0 0 "[ ]" 1
209 1 10 ASN QB 1 14 TRP HE1 5.000 . 5.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
210 1 10 ASN H 1 14 TRP HE1 5.000 . 5.000 5.205 5.205 5.205 0.205 1 0 "[ ]" 1
211 1 11 ILE HA 1 14 TRP QB 3.400 . 3.400 4.856 4.856 4.856 1.456 1 1 [+] 1
212 1 11 ILE HA 1 14 TRP HD1 3.400 . 3.400 3.525 3.525 3.525 0.125 1 0 "[ ]" 1
213 1 11 ILE QG 1 14 TRP HD1 5.000 . 5.000 5.288 5.288 5.288 0.288 1 0 "[ ]" 1
214 1 11 ILE HA 1 14 TRP HE3 3.400 . 3.400 5.133 5.133 5.133 1.733 1 1 [+] 1
215 1 11 ILE QG 1 14 TRP HE3 5.000 . 5.000 5.941 5.941 5.941 0.941 1 1 [+] 1
216 1 11 ILE MD 1 14 TRP HH2 5.000 . 5.000 3.352 3.352 3.352 . 0 0 "[ ]" 1
217 1 11 ILE HA 1 14 TRP H 3.400 . 3.400 3.390 3.390 3.390 . 0 0 "[ ]" 1
218 1 11 ILE MD 1 14 TRP HZ3 5.000 . 5.000 4.979 4.979 4.979 . 0 0 "[ ]" 1
219 1 12 THR HA 1 14 TRP H 5.000 . 5.000 4.606 4.606 4.606 . 0 0 "[ ]" 1
220 1 12 THR MG 1 14 TRP H 5.000 . 5.000 5.900 5.900 5.900 0.900 1 1 [+] 1
221 1 13 ASN QB 1 14 TRP HD1 3.400 . 3.400 2.278 2.278 2.278 . 0 0 "[ ]" 1
222 1 13 ASN QB 1 14 TRP H 3.400 . 3.400 2.459 2.459 2.459 . 0 0 "[ ]" 1
223 1 14 TRP QB 1 14 TRP HD1 2.800 . 2.800 2.758 2.758 2.758 . 0 0 "[ ]" 1
224 1 14 TRP HA 1 14 TRP HE3 3.400 . 3.400 4.804 4.804 4.804 1.404 1 1 [+] 1
225 1 14 TRP QB 1 14 TRP HE3 2.800 . 2.800 2.411 2.411 2.411 . 0 0 "[ ]" 1
226 1 14 TRP H 1 14 TRP HD1 2.800 . 2.800 2.207 2.207 2.207 . 0 0 "[ ]" 1
227 1 14 TRP H 1 14 TRP HE3 5.000 . 5.000 4.789 4.789 4.789 . 0 0 "[ ]" 1
228 1 14 TRP QB 1 14 TRP HZ3 5.000 . 5.000 4.681 4.681 4.681 . 0 0 "[ ]" 1
229 1 8 TRP HZ3 1 15 LEU QD 5.000 . 5.000 3.269 3.269 3.269 . 0 0 "[ ]" 1
230 1 11 ILE HA 1 15 LEU QD 5.000 . 5.000 3.673 3.673 3.673 . 0 0 "[ ]" 1
231 1 11 ILE HA 1 15 LEU H 5.000 . 5.000 3.593 3.593 3.593 . 0 0 "[ ]" 1
232 1 11 ILE QG 1 15 LEU H 5.000 . 5.000 5.360 5.360 5.360 0.360 1 0 "[ ]" 1
233 1 12 THR HA 1 15 LEU QB 3.400 . 3.400 3.645 3.645 3.645 0.245 1 0 "[ ]" 1
234 1 12 THR HA 1 15 LEU QD 3.400 . 3.400 1.975 1.975 1.975 . 0 0 "[ ]" 1
235 1 12 THR MG 1 15 LEU QD 5.000 . 5.000 2.018 2.018 2.018 . 0 0 "[ ]" 1
236 1 12 THR H 1 15 LEU QD 5.000 . 5.000 3.114 3.114 3.114 . 0 0 "[ ]" 1
237 1 12 THR HA 1 15 LEU HG 5.000 . 5.000 2.356 2.356 2.356 . 0 0 "[ ]" 1
238 1 12 THR HA 1 15 LEU H 3.400 . 3.400 3.993 3.993 3.993 0.593 1 1 [+] 1
239 1 12 THR MG 1 15 LEU H 5.000 . 5.000 5.443 5.443 5.443 0.443 1 0 "[ ]" 1
240 1 14 TRP HE3 1 15 LEU HA 5.000 . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 1
241 1 14 TRP HD1 1 15 LEU QB 5.000 . 5.000 5.507 5.507 5.507 0.507 1 1 [+] 1
242 1 14 TRP QB 1 15 LEU QB 5.000 . 5.000 4.551 4.551 4.551 . 0 0 "[ ]" 1
243 1 14 TRP HE3 1 15 LEU QB 5.000 . 5.000 3.959 3.959 3.959 . 0 0 "[ ]" 1
244 1 14 TRP H 1 15 LEU QB 5.000 . 5.000 4.054 4.054 4.054 . 0 0 "[ ]" 1
245 1 14 TRP HE1 1 15 LEU QD 5.000 . 5.000 5.455 5.455 5.455 0.455 1 0 "[ ]" 1
246 1 14 TRP H 1 15 LEU QD 5.000 . 5.000 4.451 4.451 4.451 . 0 0 "[ ]" 1
247 1 14 TRP HZ2 1 15 LEU QD 5.000 . 5.000 5.332 5.332 5.332 0.332 1 0 "[ ]" 1
248 1 14 TRP HE3 1 15 LEU QD 5.000 . 5.000 5.195 5.195 5.195 0.195 1 0 "[ ]" 1
249 1 14 TRP QB 1 15 LEU H 3.400 . 3.400 3.293 3.293 3.293 . 0 0 "[ ]" 1
250 1 14 TRP HD1 1 15 LEU H 5.000 . 5.000 4.056 4.056 4.056 . 0 0 "[ ]" 1
251 1 14 TRP HE3 1 15 LEU H 5.000 . 5.000 3.732 3.732 3.732 . 0 0 "[ ]" 1
252 1 14 TRP H 1 15 LEU H 2.800 . 2.800 2.253 2.253 2.253 . 0 0 "[ ]" 1
253 1 15 LEU HA 1 15 LEU QB 2.800 . 2.800 2.147 2.147 2.147 . 0 0 "[ ]" 1
254 1 15 LEU HA 1 15 LEU HG 2.800 . 2.800 3.660 3.660 3.660 0.860 1 1 [+] 1
255 1 15 LEU H 1 15 LEU HA 2.800 . 2.800 2.796 2.796 2.796 . 0 0 "[ ]" 1
256 1 15 LEU H 1 15 LEU QB 2.800 . 2.800 2.124 2.124 2.124 . 0 0 "[ ]" 1
257 1 15 LEU H 1 15 LEU QD 5.000 . 5.000 3.267 3.267 3.267 . 0 0 "[ ]" 1
258 1 15 LEU H 1 15 LEU HG 3.400 . 3.400 3.196 3.196 3.196 . 0 0 "[ ]" 1
259 1 12 THR MG 1 16 TRP HD1 5.000 . 5.000 5.865 5.865 5.865 0.865 1 1 [+] 1
260 1 12 THR MG 1 16 TRP HE1 5.000 . 5.000 5.413 5.413 5.413 0.413 1 0 "[ ]" 1
261 1 12 THR MG 1 16 TRP HE3 5.000 . 5.000 2.978 2.978 2.978 . 0 0 "[ ]" 1
262 1 12 THR HA 1 16 TRP HH2 5.000 . 5.000 5.766 5.766 5.766 0.766 1 1 [+] 1
263 1 12 THR MG 1 16 TRP HH2 5.000 . 5.000 3.500 3.500 3.500 . 0 0 "[ ]" 1
264 1 13 ASN HA 1 16 TRP QB 2.800 . 2.800 3.455 3.455 3.455 0.655 1 1 [+] 1
265 1 13 ASN QB 1 16 TRP QB 5.000 . 5.000 4.937 4.937 4.937 . 0 0 "[ ]" 1
266 1 13 ASN HA 1 16 TRP HD1 5.000 . 5.000 6.018 6.018 6.018 1.018 1 1 [+] 1
267 1 13 ASN HA 1 16 TRP HE1 5.000 . 5.000 7.657 7.657 7.657 2.657 1 1 [+] 1
268 1 13 ASN HA 1 16 TRP HE3 5.000 . 5.000 5.905 5.905 5.905 0.905 1 1 [+] 1
269 1 14 TRP H 1 16 TRP HA 5.000 . 5.000 6.567 6.567 6.567 1.567 1 1 [+] 1
270 1 15 LEU QD 1 16 TRP HA 5.000 . 5.000 2.699 2.699 2.699 . 0 0 "[ ]" 1
271 1 15 LEU QD 1 16 TRP HD1 5.000 . 5.000 5.708 5.708 5.708 0.708 1 1 [+] 1
272 1 15 LEU HA 1 16 TRP HE3 3.400 . 3.400 5.318 5.318 5.318 1.918 1 1 [+] 1
273 1 15 LEU QB 1 16 TRP HE3 5.000 . 5.000 4.095 4.095 4.095 . 0 0 "[ ]" 1
274 1 15 LEU QD 1 16 TRP HE3 5.000 . 5.000 2.163 2.163 2.163 . 0 0 "[ ]" 1
275 1 15 LEU QD 1 16 TRP HH2 5.000 . 5.000 4.135 4.135 4.135 . 0 0 "[ ]" 1
276 1 15 LEU QB 1 16 TRP H 3.400 . 3.400 3.361 3.361 3.361 . 0 0 "[ ]" 1
277 1 15 LEU QD 1 16 TRP H 5.000 . 5.000 3.102 3.102 3.102 . 0 0 "[ ]" 1
278 1 15 LEU QB 1 16 TRP HZ3 5.000 . 5.000 5.188 5.188 5.188 0.188 1 0 "[ ]" 1
279 1 16 TRP HA 1 16 TRP QB 2.800 . 2.800 2.543 2.543 2.543 . 0 0 "[ ]" 1
280 1 16 TRP HA 1 16 TRP HD1 3.400 . 3.400 4.152 4.152 4.152 0.752 1 1 [+] 1
281 1 16 TRP QB 1 16 TRP HD1 2.800 . 2.800 2.492 2.492 2.492 . 0 0 "[ ]" 1
282 1 16 TRP HA 1 16 TRP HE3 3.400 . 3.400 2.684 2.684 2.684 . 0 0 "[ ]" 1
283 1 16 TRP QB 1 16 TRP HE3 2.800 . 2.800 2.935 2.935 2.935 0.135 1 0 "[ ]" 1
284 1 16 TRP H 1 16 TRP HA 2.800 . 2.800 2.820 2.820 2.820 0.020 1 0 "[ ]" 1
285 1 16 TRP H 1 16 TRP HD1 3.400 . 3.400 5.419 5.419 5.419 2.019 1 1 [+] 1
286 1 16 TRP H 1 16 TRP HE3 5.000 . 5.000 3.035 3.035 3.035 . 0 0 "[ ]" 1
287 1 14 TRP HA 1 17 TYR QB 5.000 . 5.000 2.401 2.401 2.401 . 0 0 "[ ]" 1
288 1 14 TRP HD1 1 17 TYR QB 5.000 . 5.000 6.077 6.077 6.077 1.077 1 1 [+] 1
289 1 14 TRP HE3 1 17 TYR QB 5.000 . 5.000 5.700 5.700 5.700 0.700 1 1 [+] 1
290 1 14 TRP HA 1 17 TYR QD 5.000 . 5.000 3.418 3.418 3.418 . 0 0 "[ ]" 1
291 1 14 TRP HA 1 17 TYR QE 5.000 . 5.000 5.464 5.464 5.464 0.464 1 0 "[ ]" 1
292 1 14 TRP HA 1 17 TYR H 5.000 . 5.000 3.218 3.218 3.218 . 0 0 "[ ]" 1
293 1 15 LEU H 1 17 TYR H 5.000 . 5.000 3.933 3.933 3.933 . 0 0 "[ ]" 1
294 1 16 TRP HD1 1 17 TYR HA 5.000 . 5.000 5.706 5.706 5.706 0.706 1 1 [+] 1
295 1 16 TRP QB 1 17 TYR QB 5.000 . 5.000 3.948 3.948 3.948 . 0 0 "[ ]" 1
296 1 16 TRP HE3 1 17 TYR QB 5.000 . 5.000 6.712 6.712 6.712 1.712 1 1 [+] 1
297 1 16 TRP H 1 17 TYR QD 5.000 . 5.000 5.600 5.600 5.600 0.600 1 1 [+] 1
298 1 16 TRP QB 1 17 TYR QE 5.000 . 5.000 7.508 7.508 7.508 2.508 1 1 [+] 1
299 1 16 TRP QB 1 17 TYR H 3.400 . 3.400 2.915 2.915 2.915 . 0 0 "[ ]" 1
300 1 16 TRP HD1 1 17 TYR H 5.000 . 5.000 5.633 5.633 5.633 0.633 1 1 [+] 1
301 1 16 TRP HE3 1 17 TYR H 5.000 . 5.000 5.125 5.125 5.125 0.125 1 0 "[ ]" 1
302 1 16 TRP H 1 17 TYR H 2.800 . 2.800 2.515 2.515 2.515 . 0 0 "[ ]" 1
303 1 17 TYR QB 1 17 TYR QD 2.800 . 2.800 2.137 2.137 2.137 . 0 0 "[ ]" 1
304 1 17 TYR HA 1 17 TYR QE 5.000 . 5.000 5.062 5.062 5.062 0.062 1 0 "[ ]" 1
305 1 17 TYR H 1 17 TYR QB 2.800 . 2.800 2.098 2.098 2.098 . 0 0 "[ ]" 1
306 1 17 TYR H 1 17 TYR QD 3.400 . 3.400 3.727 3.727 3.727 0.327 1 0 "[ ]" 1
307 1 17 TYR H 1 17 TYR QE 5.000 . 5.000 5.839 5.839 5.839 0.839 1 1 [+] 1
308 1 14 TRP QB 1 18 ILE MD 5.000 . 5.000 3.254 3.254 3.254 . 0 0 "[ ]" 1
309 1 14 TRP HD1 1 18 ILE MD 5.000 . 5.000 6.016 6.016 6.016 1.016 1 1 [+] 1
310 1 14 TRP HE3 1 18 ILE MD 5.000 . 5.000 2.063 2.063 2.063 . 0 0 "[ ]" 1
311 1 14 TRP HH2 1 18 ILE MD 5.000 . 5.000 4.851 4.851 4.851 . 0 0 "[ ]" 1
312 1 14 TRP HZ2 1 18 ILE MD 5.000 . 5.000 5.878 5.878 5.878 0.878 1 1 [+] 1
313 1 14 TRP HZ3 1 18 ILE MD 5.000 . 5.000 2.981 2.981 2.981 . 0 0 "[ ]" 1
314 1 14 TRP HE3 1 18 ILE QG 5.000 . 5.000 3.508 3.508 3.508 . 0 0 "[ ]" 1
315 1 14 TRP HE3 1 18 ILE MG 5.000 . 5.000 5.064 5.064 5.064 0.064 1 0 "[ ]" 1
316 1 14 TRP HA 1 18 ILE H 5.000 . 5.000 4.516 4.516 4.516 . 0 0 "[ ]" 1
317 1 15 LEU QD 1 18 ILE HB 5.000 . 5.000 3.786 3.786 3.786 . 0 0 "[ ]" 1
318 1 15 LEU HA 1 18 ILE MD 3.400 . 3.400 1.530 1.530 1.530 0.270 1 0 "[ ]" 1
319 1 15 LEU H 1 18 ILE MD 5.000 . 5.000 3.557 3.557 3.557 . 0 0 "[ ]" 1
320 1 15 LEU HA 1 18 ILE QG 5.000 . 5.000 2.609 2.609 2.609 . 0 0 "[ ]" 1
321 1 16 TRP HA 1 18 ILE H 5.000 . 5.000 4.150 4.150 4.150 . 0 0 "[ ]" 1
322 1 16 TRP QB 1 18 ILE H 5.000 . 5.000 4.636 4.636 4.636 . 0 0 "[ ]" 1
323 1 16 TRP H 1 18 ILE H 5.000 . 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
324 1 17 TYR QD 1 18 ILE HA 3.400 . 3.400 3.727 3.727 3.727 0.327 1 0 "[ ]" 1
325 1 17 TYR QE 1 18 ILE HA 5.000 . 5.000 4.158 4.158 4.158 . 0 0 "[ ]" 1
326 1 17 TYR QD 1 18 ILE HB 5.000 . 5.000 4.802 4.802 4.802 . 0 0 "[ ]" 1
327 1 17 TYR QD 1 18 ILE MD 5.000 . 5.000 3.772 3.772 3.772 . 0 0 "[ ]" 1
328 1 17 TYR QE 1 18 ILE MD 5.000 . 5.000 4.468 4.468 4.468 . 0 0 "[ ]" 1
329 1 17 TYR QD 1 18 ILE QG 5.000 . 5.000 2.406 2.406 2.406 . 0 0 "[ ]" 1
330 1 17 TYR QD 1 18 ILE MG 5.000 . 5.000 4.734 4.734 4.734 . 0 0 "[ ]" 1
331 1 17 TYR QE 1 18 ILE MG 5.000 . 5.000 4.885 4.885 4.885 . 0 0 "[ ]" 1
332 1 17 TYR QB 1 18 ILE H 3.400 . 3.400 3.029 3.029 3.029 . 0 0 "[ ]" 1
333 1 17 TYR QD 1 18 ILE H 5.000 . 5.000 3.224 3.224 3.224 . 0 0 "[ ]" 1
334 1 18 ILE HA 1 18 ILE HB 2.800 . 2.800 3.024 3.024 3.024 0.224 1 0 "[ ]" 1
335 1 18 ILE HA 1 18 ILE MD 3.400 . 3.400 3.884 3.884 3.884 0.484 1 0 "[ ]" 1
336 1 18 ILE HB 1 18 ILE MD 3.400 . 3.400 2.393 2.393 2.393 . 0 0 "[ ]" 1
337 1 18 ILE HA 1 18 ILE QG 3.400 . 3.400 2.459 2.459 2.459 . 0 0 "[ ]" 1
338 1 18 ILE H 1 18 ILE HA 2.800 . 2.800 2.850 2.850 2.850 0.050 1 0 "[ ]" 1
339 1 18 ILE H 1 18 ILE HB 2.800 . 2.800 2.523 2.523 2.523 . 0 0 "[ ]" 1
340 1 18 ILE H 1 18 ILE MD 5.000 . 5.000 3.381 3.381 3.381 . 0 0 "[ ]" 1
341 1 18 ILE H 1 18 ILE QG 3.400 . 3.400 2.102 2.102 2.102 . 0 0 "[ ]" 1
342 1 15 LEU QD 1 19 LYS QE 5.000 . 5.000 2.571 2.571 2.571 . 0 0 "[ ]" 1
343 1 15 LEU QD 1 19 LYS QG 5.000 . 5.000 2.711 2.711 2.711 . 0 0 "[ ]" 1
344 1 15 LEU QD 1 19 LYS H 5.000 . 5.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
345 1 16 TRP HA 1 19 LYS HB2 5.000 . 5.000 3.005 3.005 3.005 . 0 0 "[ ]" 1
346 1 16 TRP HA 1 19 LYS HB3 5.000 . 5.000 4.449 4.449 4.449 . 0 0 "[ ]" 1
347 1 18 ILE MD 1 19 LYS HA 5.000 . 5.000 5.881 5.881 5.881 0.881 1 1 [+] 1
348 1 18 ILE HA 1 19 LYS H 3.400 . 3.400 3.534 3.534 3.534 0.134 1 0 "[ ]" 1
349 1 18 ILE MD 1 19 LYS H 5.000 . 5.000 4.446 4.446 4.446 . 0 0 "[ ]" 1
350 1 18 ILE QG 1 19 LYS H 5.000 . 5.000 3.980 3.980 3.980 . 0 0 "[ ]" 1
351 1 19 LYS HA 1 19 LYS HB2 2.800 . 2.800 2.959 2.959 2.959 0.159 1 0 "[ ]" 1
352 1 19 LYS HA 1 19 LYS HB3 2.800 . 2.800 2.702 2.702 2.702 . 0 0 "[ ]" 1
353 1 19 LYS HA 1 19 LYS QD 5.000 . 5.000 3.516 3.516 3.516 . 0 0 "[ ]" 1
354 1 19 LYS HA 1 19 LYS QG 3.400 . 3.400 2.073 2.073 2.073 . 0 0 "[ ]" 1
355 1 19 LYS H 1 19 LYS HA 2.800 . 2.800 2.861 2.861 2.861 0.061 1 0 "[ ]" 1
356 1 19 LYS H 1 19 LYS HB2 2.800 . 2.800 2.143 2.143 2.143 . 0 0 "[ ]" 1
357 1 19 LYS H 1 19 LYS QD 5.000 . 5.000 4.696 4.696 4.696 . 0 0 "[ ]" 1
358 1 19 LYS H 1 19 LYS QG 3.400 . 3.400 3.080 3.080 3.080 . 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 70
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 LYS 0.000 0.000 . 0 "[ ]"
1 2 TRP 0.000 0.000 . 0 "[ ]"
1 3 ALA 0.000 0.000 . 0 "[ ]"
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 LEU 0.000 0.000 . 0 "[ ]"
1 6 TRP 0.000 0.000 . 0 "[ ]"
1 7 ASN 0.000 0.000 . 0 "[ ]"
1 8 TRP 0.000 0.000 . 0 "[ ]"
1 9 PHE 0.000 0.000 . 0 "[ ]"
1 10 ASN 0.000 0.000 . 0 "[ ]"
1 11 ILE 0.000 0.000 . 0 "[ ]"
1 12 THR 0.000 0.000 . 0 "[ ]"
1 13 ASN 0.000 0.000 . 0 "[ ]"
1 14 TRP 0.000 0.000 . 0 "[ ]"
1 15 LEU 0.000 0.000 . 0 "[ ]"
1 16 TRP 0.000 0.000 . 0 "[ ]"
1 17 TYR 0.000 0.000 . 0 "[ ]"
1 18 ILE 0.000 0.000 . 0 "[ ]"
1 19 LYS 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 TRP HH2 1 3 ALA MB 6.000 . 6.000 5.261 5.261 5.261 . 0 0 "[ ]" 2
2 1 1 LYS HA 1 4 SER H 6.000 . 6.000 3.920 3.920 3.920 . 0 0 "[ ]" 2
3 1 1 LYS HA 1 2 TRP QB 6.000 . 6.000 4.557 4.557 4.557 . 0 0 "[ ]" 2
4 1 1 LYS HA 1 2 TRP HD1 6.000 . 6.000 4.583 4.583 4.583 . 0 0 "[ ]" 2
5 1 2 TRP QB 1 5 LEU QD 6.000 . 6.000 2.018 2.018 2.018 . 0 0 "[ ]" 2
6 1 2 TRP QB 1 5 LEU HG 6.000 . 6.000 3.267 3.267 3.267 . 0 0 "[ ]" 2
7 1 4 SER H 1 5 LEU QD 6.000 . 6.000 3.525 3.525 3.525 . 0 0 "[ ]" 2
8 1 2 TRP HB2 1 3 ALA HA 6.000 . 6.000 3.901 3.901 3.901 . 0 0 "[ ]" 2
9 1 2 TRP HB2 1 4 SER H 6.000 . 6.000 4.302 4.302 4.302 . 0 0 "[ ]" 2
10 1 5 LEU QD 1 6 TRP HZ3 6.000 . 6.000 5.421 5.421 5.421 . 0 0 "[ ]" 2
11 1 5 LEU QD 1 8 TRP QB 6.000 . 6.000 2.521 2.521 2.521 . 0 0 "[ ]" 2
12 1 5 LEU HA 1 8 TRP HD1 6.000 . 6.000 2.283 2.283 2.283 . 0 0 "[ ]" 2
13 1 4 SER H 1 6 TRP H 6.000 . 6.000 3.717 3.717 3.717 . 0 0 "[ ]" 2
14 1 4 SER H 1 7 ASN QB 6.000 . 6.000 3.366 3.366 3.366 . 0 0 "[ ]" 2
15 1 8 TRP H 1 8 TRP HD1 6.000 . 6.000 2.908 2.908 2.908 . 0 0 "[ ]" 2
16 1 2 TRP HD1 1 4 SER H 6.000 . 6.000 5.248 5.248 5.248 . 0 0 "[ ]" 2
17 1 6 TRP HE3 1 9 PHE QB 6.000 . 6.000 4.053 4.053 4.053 . 0 0 "[ ]" 2
18 1 6 TRP HA 1 9 PHE QB 6.000 . 6.000 2.016 2.016 2.016 . 0 0 "[ ]" 2
19 1 6 TRP HA 1 9 PHE H 6.000 . 6.000 2.730 2.730 2.730 . 0 0 "[ ]" 2
20 1 8 TRP HD1 1 9 PHE H 6.000 . 6.000 3.162 3.162 3.162 . 0 0 "[ ]" 2
21 1 6 TRP HE3 1 10 ASN H 6.000 . 6.000 3.760 3.760 3.760 . 0 0 "[ ]" 2
22 1 10 ASN QB 1 13 ASN QB 6.000 . 6.000 4.307 4.307 4.307 . 0 0 "[ ]" 2
23 1 5 LEU QD 1 6 TRP HD1 6.000 . 6.000 4.458 4.458 4.458 . 0 0 "[ ]" 2
24 1 6 TRP HZ3 1 11 ILE MG 6.000 . 6.000 3.239 3.239 3.239 . 0 0 "[ ]" 2
25 1 7 ASN HA 1 11 ILE HB 6.000 . 6.000 4.812 4.812 4.812 . 0 0 "[ ]" 2
26 1 7 ASN HA 1 11 ILE MG 6.000 . 6.000 5.204 5.204 5.204 . 0 0 "[ ]" 2
27 1 7 ASN HA 1 11 ILE H 6.000 . 6.000 3.336 3.336 3.336 . 0 0 "[ ]" 2
28 1 8 TRP HA 1 11 ILE MG 6.000 . 6.000 3.776 3.776 3.776 . 0 0 "[ ]" 2
29 1 8 TRP HE3 1 11 ILE MG 6.000 . 6.000 2.716 2.716 2.716 . 0 0 "[ ]" 2
30 1 8 TRP HH2 1 11 ILE MG 6.000 . 6.000 2.308 2.308 2.308 . 0 0 "[ ]" 2
31 1 8 TRP HD1 1 11 ILE H 6.000 . 6.000 5.100 5.100 5.100 . 0 0 "[ ]" 2
32 1 8 TRP HA 1 12 THR H 6.000 . 6.000 3.622 3.622 3.622 . 0 0 "[ ]" 2
33 1 4 SER HB3 1 5 LEU QD 6.000 . 6.000 5.263 5.263 5.263 . 0 0 "[ ]" 2
34 1 11 ILE MG 1 12 THR HA 6.000 . 6.000 1.969 1.969 1.969 . 0 0 "[ ]" 2
35 1 11 ILE MG 1 12 THR HB 6.000 . 6.000 3.780 3.780 3.780 . 0 0 "[ ]" 2
36 1 5 LEU QD 1 12 THR MG 6.000 . 6.000 5.228 5.228 5.228 . 0 0 "[ ]" 2
37 1 11 ILE MG 1 12 THR MG 6.000 . 6.000 2.014 2.014 2.014 . 0 0 "[ ]" 2
38 1 11 ILE MG 1 12 THR H 6.000 . 6.000 2.977 2.977 2.977 . 0 0 "[ ]" 2
39 1 11 ILE MG 1 13 ASN H 6.000 . 6.000 3.627 3.627 3.627 . 0 0 "[ ]" 2
40 1 12 THR HA 1 13 ASN H 6.000 . 6.000 2.965 2.965 2.965 . 0 0 "[ ]" 2
41 1 9 PHE HD2 1 10 ASN QB 6.000 . 6.000 4.134 4.134 4.134 . 0 0 "[ ]" 2
42 1 11 ILE MG 1 14 TRP QB 6.000 . 6.000 3.533 3.533 3.533 . 0 0 "[ ]" 2
43 1 2 TRP HZ2 1 5 LEU QD 6.000 . 6.000 5.166 5.166 5.166 . 0 0 "[ ]" 2
44 1 11 ILE MG 1 14 TRP HH2 6.000 . 6.000 2.752 2.752 2.752 . 0 0 "[ ]" 2
45 1 11 ILE MG 1 14 TRP H 6.000 . 6.000 3.737 3.737 3.737 . 0 0 "[ ]" 2
46 1 14 TRP QB 1 15 LEU QD 6.000 . 6.000 3.654 3.654 3.654 . 0 0 "[ ]" 2
47 1 14 TRP HZ3 1 15 LEU QD 6.000 . 6.000 4.829 4.829 4.829 . 0 0 "[ ]" 2
48 1 11 ILE MG 1 14 TRP HE1 6.000 . 6.000 3.790 3.790 3.790 . 0 0 "[ ]" 2
49 1 11 ILE MG 1 14 TRP HZ3 6.000 . 6.000 3.537 3.537 3.537 . 0 0 "[ ]" 2
50 1 13 ASN HA 1 15 LEU H 6.000 . 6.000 3.458 3.458 3.458 . 0 0 "[ ]" 2
51 1 13 ASN H 1 14 TRP H 6.000 . 6.000 2.372 2.372 2.372 . 0 0 "[ ]" 2
52 1 13 ASN H 1 15 LEU HG 6.000 . 6.000 2.145 2.145 2.145 . 0 0 "[ ]" 2
53 1 13 ASN H 1 15 LEU H 6.000 . 6.000 2.591 2.591 2.591 . 0 0 "[ ]" 2
54 1 11 ILE MG 1 17 TYR QD 6.000 . 6.000 5.762 5.762 5.762 . 0 0 "[ ]" 2
55 1 6 TRP HA 1 9 PHE QB 6.000 . 6.000 1.921 1.921 1.921 . 0 0 "[ ]" 2
56 1 14 TRP QB 1 17 TYR QD 6.000 . 6.000 3.226 3.226 3.226 . 0 0 "[ ]" 2
57 1 16 TRP HA 1 17 TYR H 6.000 . 6.000 3.111 3.111 3.111 . 0 0 "[ ]" 2
58 1 15 LEU HA 1 18 ILE HB 6.000 . 6.000 2.573 2.573 2.573 . 0 0 "[ ]" 2
59 1 11 ILE MG 1 18 ILE H 6.000 . 6.000 4.201 4.201 4.201 . 0 0 "[ ]" 2
60 1 15 LEU QD 1 17 TYR QB 6.000 . 6.000 4.962 4.962 4.962 . 0 0 "[ ]" 2
61 1 9 PHE QB 1 15 LEU QD 6.000 . 6.000 4.838 4.838 4.838 . 0 0 "[ ]" 2
62 1 15 LEU HA 1 18 ILE H 6.000 . 6.000 2.813 2.813 2.813 . 0 0 "[ ]" 2
63 1 17 TYR H 1 18 ILE H 6.000 . 6.000 2.154 2.154 2.154 . 0 0 "[ ]" 2
64 1 12 THR HB 1 15 LEU QD 6.000 . 6.000 3.324 3.324 3.324 . 0 0 "[ ]" 2
65 1 15 LEU QD 1 19 LYS QE 6.000 . 6.000 2.568 2.568 2.568 . 0 0 "[ ]" 2
66 1 15 LEU QD 1 19 LYS QG 6.000 . 6.000 2.652 2.652 2.652 . 0 0 "[ ]" 2
67 1 17 TYR H 1 18 ILE HB 6.000 . 6.000 2.590 2.590 2.590 . 0 0 "[ ]" 2
68 1 17 TYR H 1 18 ILE QG 6.000 . 6.000 3.409 3.409 3.409 . 0 0 "[ ]" 2
69 1 15 LEU QD 1 19 LYS H 6.000 . 6.000 3.173 3.173 3.173 . 0 0 "[ ]" 2
70 1 10 ASN QB 1 12 THR HB 6.000 . 6.000 4.524 4.524 4.524 . 0 0 "[ ]" 2
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