NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
375431 |
1f53   |
4758 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f53
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 783
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 3.713
_Distance_constraint_stats_list.Viol_max 0.277
_Distance_constraint_stats_list.Viol_rms 0.0250
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0675
_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 ILE 0.062 0.050 1 0 "[ ]"
1 2 ASP 0.000 0.000 . 0 "[ ]"
1 3 HIS 0.000 0.000 . 0 "[ ]"
1 4 VAL 0.022 0.022 1 0 "[ ]"
1 5 PRO 0.008 0.008 1 0 "[ ]"
1 6 CYS 0.032 0.025 1 0 "[ ]"
1 7 ARG 0.008 0.008 1 0 "[ ]"
1 8 GLY 0.000 0.000 . 0 "[ ]"
1 9 GLY 0.000 0.000 . 0 "[ ]"
1 10 GLU 0.000 0.000 . 0 "[ ]"
1 11 ASN 0.106 0.106 1 0 "[ ]"
1 12 PHE 0.008 0.008 1 0 "[ ]"
1 13 LEU 0.025 0.025 1 0 "[ ]"
1 14 LYS 0.048 0.042 1 0 "[ ]"
1 15 ILE 0.000 0.000 . 0 "[ ]"
1 16 TRP 0.138 0.081 1 0 "[ ]"
1 17 SER 0.041 0.041 1 0 "[ ]"
1 18 HIS 0.013 0.013 1 0 "[ ]"
1 19 SER 0.018 0.016 1 0 "[ ]"
1 20 GLY 0.000 0.000 . 0 "[ ]"
1 21 GLY 0.000 0.000 . 0 "[ ]"
1 22 GLN 0.022 0.022 1 0 "[ ]"
1 23 GLN 0.036 0.022 1 0 "[ ]"
1 24 SER 0.015 0.007 1 0 "[ ]"
1 25 VAL 0.081 0.081 1 0 "[ ]"
1 26 ASP 0.005 0.005 1 0 "[ ]"
1 27 CYS 0.000 0.000 . 0 "[ ]"
1 28 TYR 0.120 0.099 1 0 "[ ]"
1 29 ALA 0.148 0.099 1 0 "[ ]"
1 30 ASN 0.046 0.034 1 0 "[ ]"
1 31 ARG 0.052 0.034 1 0 "[ ]"
1 32 GLY 0.000 0.000 . 0 "[ ]"
1 33 ARG 0.012 0.012 1 0 "[ ]"
1 34 ILE 0.093 0.069 1 0 "[ ]"
1 35 ASP 0.000 0.000 . 0 "[ ]"
1 36 PHE 0.000 0.000 . 0 "[ ]"
1 37 GLY 0.000 0.000 . 0 "[ ]"
1 38 GLY 0.000 0.000 . 0 "[ ]"
1 39 TRP 0.029 0.016 1 0 "[ ]"
1 40 TRP 0.027 0.014 1 0 "[ ]"
1 41 VAL 0.029 0.029 1 0 "[ ]"
1 42 ASP 0.041 0.041 1 0 "[ ]"
1 43 LYS 0.009 0.009 1 0 "[ ]"
1 44 ILE 0.000 0.000 . 0 "[ ]"
1 45 SER 0.090 0.047 1 0 "[ ]"
1 46 THR 0.216 0.125 1 0 "[ ]"
1 47 GLY 0.125 0.125 1 0 "[ ]"
1 48 ASN 0.140 0.140 1 0 "[ ]"
1 49 ASN 0.223 0.134 1 0 "[ ]"
1 50 ASP 0.000 0.000 . 0 "[ ]"
1 51 LEU 0.285 0.096 1 0 "[ ]"
1 52 ILE 0.087 0.087 1 0 "[ ]"
1 53 TYR 0.241 0.241 1 0 "[ ]"
1 54 TYR 0.000 0.000 . 0 "[ ]"
1 55 ASP 0.054 0.033 1 0 "[ ]"
1 56 ALA 0.099 0.078 1 0 "[ ]"
1 57 ASN 0.093 0.072 1 0 "[ ]"
1 58 GLY 0.072 0.072 1 0 "[ ]"
1 59 ASP 0.144 0.144 1 0 "[ ]"
1 60 SER 0.000 0.000 . 0 "[ ]"
1 61 VAL 0.283 0.144 1 0 "[ ]"
1 62 ARG 0.328 0.241 1 0 "[ ]"
1 63 VAL 0.361 0.139 1 0 "[ ]"
1 64 ASP 0.307 0.181 1 0 "[ ]"
1 65 ARG 0.181 0.181 1 0 "[ ]"
1 66 TRP 0.140 0.140 1 0 "[ ]"
1 67 HIS 0.014 0.014 1 0 "[ ]"
1 68 ASP 0.000 0.000 . 0 "[ ]"
1 69 ILE 0.072 0.072 1 0 "[ ]"
1 70 THR 0.032 0.032 1 0 "[ ]"
1 71 TYR 0.032 0.032 1 0 "[ ]"
1 72 PRO 0.000 0.000 . 0 "[ ]"
1 73 ASN 0.068 0.068 1 0 "[ ]"
1 74 ARG 0.068 0.068 1 0 "[ ]"
1 75 PRO 0.000 0.000 . 0 "[ ]"
1 76 PRO 0.000 0.000 . 0 "[ ]"
1 77 LYS 0.000 0.000 . 0 "[ ]"
1 78 VAL 0.145 0.078 1 0 "[ ]"
1 79 ASN 0.021 0.021 1 0 "[ ]"
1 80 SER 0.071 0.037 1 0 "[ ]"
1 81 ILE 0.580 0.272 1 0 "[ ]"
1 82 GLU 0.353 0.226 1 0 "[ ]"
1 83 ILE 0.578 0.277 1 0 "[ ]"
1 84 LEU 0.446 0.277 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ILE HA 1 1 ILE QG 0.000 . 3.700 2.747 2.747 2.747 . 0 0 "[ ]" 1
2 1 1 ILE HA 1 2 ASP H 0.000 . 2.700 2.488 2.488 2.488 . 0 0 "[ ]" 1
3 1 1 ILE HA 1 29 ALA HA 0.000 . 5.000 5.050 5.050 5.050 0.050 1 0 "[ ]" 1
4 1 1 ILE HA 1 30 ASN HA 0.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
5 1 1 ILE HA 1 30 ASN QB 0.000 . 3.700 2.834 2.834 2.834 . 0 0 "[ ]" 1
6 1 1 ILE HB 1 2 ASP H 0.000 . 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
7 1 1 ILE MD 1 2 ASP H 0.000 . 6.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
8 1 1 ILE MD 1 28 TYR HA 0.000 . 6.500 5.288 5.288 5.288 . 0 0 "[ ]" 1
9 1 1 ILE MD 1 28 TYR QB 0.000 . 6.000 3.050 3.050 3.050 . 0 0 "[ ]" 1
10 1 1 ILE MD 1 33 ARG HA 0.000 . 5.000 4.091 4.091 4.091 . 0 0 "[ ]" 1
11 1 1 ILE MD 1 81 ILE MD 0.000 . 6.500 3.361 3.361 3.361 . 0 0 "[ ]" 1
12 1 1 ILE MD 1 82 GLU HA 0.000 . 5.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
13 1 1 ILE MD 1 83 ILE HA 0.000 . 6.500 4.448 4.448 4.448 . 0 0 "[ ]" 1
14 1 1 ILE MD 1 83 ILE H 0.000 . 5.000 2.433 2.433 2.433 . 0 0 "[ ]" 1
15 1 1 ILE QG 1 2 ASP H 0.000 . 4.500 4.191 4.191 4.191 . 0 0 "[ ]" 1
16 1 1 ILE QG 1 29 ALA H 0.000 . 6.000 5.445 5.445 5.445 . 0 0 "[ ]" 1
17 1 1 ILE QG 1 81 ILE H 0.000 . 6.000 5.204 5.204 5.204 . 0 0 "[ ]" 1
18 1 1 ILE MG 1 2 ASP H 0.000 . 3.500 1.712 1.712 1.712 . 0 0 "[ ]" 1
19 1 1 ILE MG 1 28 TYR HA 0.000 . 5.000 3.926 3.926 3.926 . 0 0 "[ ]" 1
20 1 2 ASP HA 1 3 HIS H 0.000 . 2.700 2.459 2.459 2.459 . 0 0 "[ ]" 1
21 1 2 ASP HA 1 4 VAL MG1 0.000 . 6.500 4.856 4.856 4.856 . 0 0 "[ ]" 1
22 1 2 ASP QB 1 3 HIS H 0.000 . 4.500 2.767 2.767 2.767 . 0 0 "[ ]" 1
23 1 2 ASP QB 1 4 VAL MG1 0.000 . 6.000 2.734 2.734 2.734 . 0 0 "[ ]" 1
24 1 2 ASP QB 1 29 ALA H 0.000 . 6.000 2.532 2.532 2.532 . 0 0 "[ ]" 1
25 1 2 ASP QB 1 30 ASN QD 0.000 . 7.000 2.648 2.648 2.648 . 0 0 "[ ]" 1
26 1 2 ASP H 1 4 VAL MG2 0.000 . 6.500 4.283 4.283 4.283 . 0 0 "[ ]" 1
27 1 2 ASP H 1 28 TYR HA 0.000 . 5.000 3.991 3.991 3.991 . 0 0 "[ ]" 1
28 1 2 ASP H 1 29 ALA MB 0.000 . 6.500 3.578 3.578 3.578 . 0 0 "[ ]" 1
29 1 2 ASP H 1 29 ALA H 0.000 . 3.500 1.733 1.733 1.733 . 0 0 "[ ]" 1
30 1 2 ASP H 1 30 ASN QB 0.000 . 6.000 3.859 3.859 3.859 . 0 0 "[ ]" 1
31 1 2 ASP H 1 30 ASN QD 0.000 . 6.000 4.868 4.868 4.868 . 0 0 "[ ]" 1
32 1 3 HIS HA 1 28 TYR HA 0.000 . 2.700 2.545 2.545 2.545 . 0 0 "[ ]" 1
33 1 3 HIS QB 1 4 VAL H 0.000 . 6.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
34 1 3 HIS H 1 4 VAL MG1 0.000 . 6.500 3.468 3.468 3.468 . 0 0 "[ ]" 1
35 1 3 HIS H 1 28 TYR HA 0.000 . 5.000 4.631 4.631 4.631 . 0 0 "[ ]" 1
36 1 4 VAL HA 1 4 VAL HB 0.000 . 2.700 2.583 2.583 2.583 . 0 0 "[ ]" 1
37 1 4 VAL HA 1 5 PRO QD 0.000 . 3.700 1.933 1.933 1.933 . 0 0 "[ ]" 1
38 1 4 VAL HB 1 28 TYR HA 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
39 1 4 VAL MG1 1 28 TYR HA 0.000 . 6.500 4.116 4.116 4.116 . 0 0 "[ ]" 1
40 1 4 VAL MG1 1 29 ALA MB 0.000 . 6.500 2.054 2.054 2.054 . 0 0 "[ ]" 1
41 1 4 VAL MG1 1 29 ALA H 0.000 . 6.500 4.151 4.151 4.151 . 0 0 "[ ]" 1
42 1 4 VAL MG2 1 5 PRO QD 0.000 . 7.500 4.001 4.001 4.001 . 0 0 "[ ]" 1
43 1 4 VAL MG2 1 6 CYS HA 0.000 . 6.500 3.967 3.967 3.967 . 0 0 "[ ]" 1
44 1 4 VAL MG2 1 12 PHE QD 0.000 . 7.000 2.574 2.574 2.574 . 0 0 "[ ]" 1
45 1 4 VAL MG2 1 12 PHE QE 0.000 . 7.000 3.003 3.003 3.003 . 0 0 "[ ]" 1
46 1 4 VAL MG2 1 13 LEU H 0.000 . 6.500 3.216 3.216 3.216 . 0 0 "[ ]" 1
47 1 4 VAL MG2 1 27 CYS QB 0.000 . 7.500 3.448 3.448 3.448 . 0 0 "[ ]" 1
48 1 4 VAL MG2 1 27 CYS H 0.000 . 6.500 5.230 5.230 5.230 . 0 0 "[ ]" 1
49 1 4 VAL MG2 1 28 TYR HA 0.000 . 5.000 2.312 2.312 2.312 . 0 0 "[ ]" 1
50 1 4 VAL MG2 1 28 TYR H 0.000 . 6.500 3.479 3.479 3.479 . 0 0 "[ ]" 1
51 1 4 VAL MG2 1 29 ALA HA 0.000 . 6.500 2.762 2.762 2.762 . 0 0 "[ ]" 1
52 1 4 VAL MG2 1 29 ALA MB 0.000 . 6.500 1.715 1.715 1.715 . 0 0 "[ ]" 1
53 1 4 VAL MG2 1 29 ALA H 0.000 . 5.000 2.846 2.846 2.846 . 0 0 "[ ]" 1
54 1 4 VAL H 1 28 TYR HA 0.000 . 3.500 2.246 2.246 2.246 . 0 0 "[ ]" 1
55 1 5 PRO HA 1 6 CYS H 0.000 . 2.700 2.708 2.708 2.708 0.008 1 0 "[ ]" 1
56 1 5 PRO QB 1 6 CYS H 0.000 . 6.000 4.022 4.022 4.022 . 0 0 "[ ]" 1
57 1 5 PRO HG2 1 6 CYS H 0.000 . 5.000 4.700 4.700 4.700 . 0 0 "[ ]" 1
58 1 6 CYS HA 1 12 PHE QB 0.000 . 6.000 2.211 2.211 2.211 . 0 0 "[ ]" 1
59 1 6 CYS HA 1 14 LYS QE 0.000 . 6.000 5.122 5.122 5.122 . 0 0 "[ ]" 1
60 1 6 CYS QB 1 7 ARG H 0.000 . 6.000 2.709 2.709 2.709 . 0 0 "[ ]" 1
61 1 6 CYS QB 1 12 PHE QD 0.000 . 8.000 4.293 4.293 4.293 . 0 0 "[ ]" 1
62 1 6 CYS H 1 13 LEU H 0.000 . 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1
63 1 7 ARG HA 1 8 GLY H 0.000 . 5.000 2.679 2.679 2.679 . 0 0 "[ ]" 1
64 1 7 ARG HA 1 12 PHE QD 0.000 . 5.500 2.247 2.247 2.247 . 0 0 "[ ]" 1
65 1 7 ARG QB 1 8 GLY H 0.000 . 6.000 3.955 3.955 3.955 . 0 0 "[ ]" 1
66 1 7 ARG HG2 1 12 PHE QD 0.000 . 8.500 3.239 3.239 3.239 . 0 0 "[ ]" 1
67 1 7 ARG H 1 9 GLY QA 0.000 . 6.000 4.275 4.275 4.275 . 0 0 "[ ]" 1
68 1 7 ARG H 1 11 ASN QB 0.000 . 6.000 3.491 3.491 3.491 . 0 0 "[ ]" 1
69 1 7 ARG H 1 12 PHE HA 0.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
70 1 9 GLY QA 1 10 GLU H 0.000 . 6.000 2.804 2.804 2.804 . 0 0 "[ ]" 1
71 1 10 GLU HA 1 10 GLU QG 0.000 . 3.700 2.302 2.302 2.302 . 0 0 "[ ]" 1
72 1 10 GLU HA 1 11 ASN H 0.000 . 3.500 2.877 2.877 2.877 . 0 0 "[ ]" 1
73 1 10 GLU QB 1 11 ASN H 0.000 . 6.000 3.883 3.883 3.883 . 0 0 "[ ]" 1
74 1 10 GLU QG 1 11 ASN H 0.000 . 6.000 4.255 4.255 4.255 . 0 0 "[ ]" 1
75 1 11 ASN H 1 11 ASN HA 0.000 . 2.700 2.806 2.806 2.806 0.106 1 0 "[ ]" 1
76 1 11 ASN HA 1 12 PHE H 0.000 . 5.000 2.916 2.916 2.916 . 0 0 "[ ]" 1
77 1 11 ASN QD 1 48 ASN H 0.000 . 6.000 5.312 5.312 5.312 . 0 0 "[ ]" 1
78 1 12 PHE HA 1 13 LEU H 0.000 . 3.500 2.724 2.724 2.724 . 0 0 "[ ]" 1
79 1 12 PHE QB 1 13 LEU H 0.000 . 4.500 2.060 2.060 2.060 . 0 0 "[ ]" 1
80 1 12 PHE QB 1 28 TYR H 0.000 . 6.000 4.712 4.712 4.712 . 0 0 "[ ]" 1
81 1 12 PHE QD 1 27 CYS QB 0.000 . 8.000 5.628 5.628 5.628 . 0 0 "[ ]" 1
82 1 12 PHE QD 1 29 ALA MB 0.000 . 6.200 2.432 2.432 2.432 . 0 0 "[ ]" 1
83 1 12 PHE QE 1 29 ALA MB 0.000 . 6.200 1.815 1.815 1.815 . 0 0 "[ ]" 1
84 1 12 PHE H 1 13 LEU H 0.000 . 5.000 4.702 4.702 4.702 . 0 0 "[ ]" 1
85 1 13 LEU HA 1 13 LEU MD1 0.000 . 4.200 1.795 1.795 1.795 . 0 0 "[ ]" 1
86 1 13 LEU HA 1 14 LYS H 0.000 . 2.700 2.218 2.218 2.218 . 0 0 "[ ]" 1
87 1 13 LEU HA 1 28 TYR H 0.000 . 5.000 4.907 4.907 4.907 . 0 0 "[ ]" 1
88 1 13 LEU HA 1 46 THR HA 0.000 . 3.500 3.140 3.140 3.140 . 0 0 "[ ]" 1
89 1 13 LEU HA 1 46 THR MG 0.000 . 6.500 4.595 4.595 4.595 . 0 0 "[ ]" 1
90 1 13 LEU QB 1 28 TYR H 0.000 . 6.000 2.601 2.601 2.601 . 0 0 "[ ]" 1
91 1 13 LEU QB 1 46 THR HA 0.000 . 6.000 3.687 3.687 3.687 . 0 0 "[ ]" 1
92 1 13 LEU MD1 1 30 ASN HA 0.000 . 6.500 5.284 5.284 5.284 . 0 0 "[ ]" 1
93 1 13 LEU MD1 1 46 THR HA 0.000 . 4.200 2.681 2.681 2.681 . 0 0 "[ ]" 1
94 1 13 LEU MD1 1 46 THR HB 0.000 . 6.500 3.661 3.661 3.661 . 0 0 "[ ]" 1
95 1 13 LEU MD2 1 14 LYS H 0.000 . 6.500 4.877 4.877 4.877 . 0 0 "[ ]" 1
96 1 13 LEU MD2 1 27 CYS HA 0.000 . 6.500 5.181 5.181 5.181 . 0 0 "[ ]" 1
97 1 13 LEU MD2 1 28 TYR QD 0.000 . 7.000 3.551 3.551 3.551 . 0 0 "[ ]" 1
98 1 13 LEU MD2 1 28 TYR QE 0.000 . 8.500 4.211 4.211 4.211 . 0 0 "[ ]" 1
99 1 13 LEU MD2 1 28 TYR H 0.000 . 6.500 3.769 3.769 3.769 . 0 0 "[ ]" 1
100 1 13 LEU MD2 1 29 ALA H 0.000 . 5.000 3.639 3.639 3.639 . 0 0 "[ ]" 1
101 1 13 LEU H 1 13 LEU HG 0.000 . 5.000 3.967 3.967 3.967 . 0 0 "[ ]" 1
102 1 13 LEU HG 1 28 TYR QD 0.000 . 5.500 3.638 3.638 3.638 . 0 0 "[ ]" 1
103 1 13 LEU H 1 28 TYR QB 0.000 . 6.000 5.358 5.358 5.358 . 0 0 "[ ]" 1
104 1 13 LEU H 1 28 TYR H 0.000 . 5.000 3.719 3.719 3.719 . 0 0 "[ ]" 1
105 1 13 LEU H 1 29 ALA MB 0.000 . 6.500 4.174 4.174 4.174 . 0 0 "[ ]" 1
106 1 13 LEU H 1 49 ASN QD 0.000 . 6.000 5.185 5.185 5.185 . 0 0 "[ ]" 1
107 1 14 LYS HA 1 14 LYS QE 0.000 . 6.000 4.408 4.408 4.408 . 0 0 "[ ]" 1
108 1 14 LYS HA 1 15 ILE H 0.000 . 2.700 2.226 2.226 2.226 . 0 0 "[ ]" 1
109 1 14 LYS HA 1 26 ASP H 0.000 . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1
110 1 14 LYS HA 1 27 CYS HA 0.000 . 2.700 2.210 2.210 2.210 . 0 0 "[ ]" 1
111 1 14 LYS QB 1 16 TRP HE3 0.000 . 6.000 3.966 3.966 3.966 . 0 0 "[ ]" 1
112 1 14 LYS QB 1 27 CYS HA 0.000 . 6.000 4.315 4.315 4.315 . 0 0 "[ ]" 1
113 1 14 LYS QB 1 45 SER H 0.000 . 6.000 3.267 3.267 3.267 . 0 0 "[ ]" 1
114 1 14 LYS H 1 14 LYS QD 0.000 . 6.000 4.982 4.982 4.982 . 0 0 "[ ]" 1
115 1 14 LYS QD 1 15 ILE HA 0.000 . 6.000 5.111 5.111 5.111 . 0 0 "[ ]" 1
116 1 14 LYS QD 1 16 TRP HA 0.000 . 6.000 5.274 5.274 5.274 . 0 0 "[ ]" 1
117 1 14 LYS QD 1 16 TRP HE3 0.000 . 6.000 4.301 4.301 4.301 . 0 0 "[ ]" 1
118 1 14 LYS QD 1 25 VAL MG1 0.000 . 7.500 2.351 2.351 2.351 . 0 0 "[ ]" 1
119 1 14 LYS QE 1 16 TRP HE3 0.000 . 6.000 5.393 5.393 5.393 . 0 0 "[ ]" 1
120 1 14 LYS H 1 14 LYS QG 0.000 . 4.500 3.875 3.875 3.875 . 0 0 "[ ]" 1
121 1 14 LYS QG 1 15 ILE H 0.000 . 4.500 3.188 3.188 3.188 . 0 0 "[ ]" 1
122 1 14 LYS H 1 45 SER QB 0.000 . 6.000 2.984 2.984 2.984 . 0 0 "[ ]" 1
123 1 14 LYS H 1 45 SER H 0.000 . 3.500 3.542 3.542 3.542 0.042 1 0 "[ ]" 1
124 1 14 LYS H 1 46 THR HA 0.000 . 5.000 3.444 3.444 3.444 . 0 0 "[ ]" 1
125 1 15 ILE HA 1 15 ILE MG 0.000 . 2.700 2.225 2.225 2.225 . 0 0 "[ ]" 1
126 1 15 ILE HA 1 16 TRP HE3 0.000 . 2.700 2.283 2.283 2.283 . 0 0 "[ ]" 1
127 1 15 ILE HA 1 16 TRP H 0.000 . 2.700 2.227 2.227 2.227 . 0 0 "[ ]" 1
128 1 15 ILE H 1 15 ILE HB 0.000 . 3.500 2.679 2.679 2.679 . 0 0 "[ ]" 1
129 1 15 ILE HB 1 16 TRP H 0.000 . 5.000 4.037 4.037 4.037 . 0 0 "[ ]" 1
130 1 15 ILE HB 1 26 ASP H 0.000 . 5.000 3.073 3.073 3.073 . 0 0 "[ ]" 1
131 1 15 ILE HB 1 28 TYR QD 0.000 . 7.000 4.624 4.624 4.624 . 0 0 "[ ]" 1
132 1 15 ILE HB 1 28 TYR QE 0.000 . 7.000 2.769 2.769 2.769 . 0 0 "[ ]" 1
133 1 15 ILE HB 1 36 PHE QD 0.000 . 7.000 5.567 5.567 5.567 . 0 0 "[ ]" 1
134 1 15 ILE MD 1 28 TYR QE 0.000 . 8.500 3.257 3.257 3.257 . 0 0 "[ ]" 1
135 1 15 ILE MD 1 81 ILE MD 0.000 . 6.500 3.154 3.154 3.154 . 0 0 "[ ]" 1
136 1 15 ILE H 1 15 ILE QG 0.000 . 4.500 2.526 2.526 2.526 . 0 0 "[ ]" 1
137 1 15 ILE QG 1 26 ASP H 0.000 . 6.000 4.548 4.548 4.548 . 0 0 "[ ]" 1
138 1 15 ILE MG 1 36 PHE QD 0.000 . 6.200 4.168 4.168 4.168 . 0 0 "[ ]" 1
139 1 15 ILE MG 1 36 PHE QE 0.000 . 6.200 2.293 2.293 2.293 . 0 0 "[ ]" 1
140 1 15 ILE MG 1 16 TRP H 0.000 . 3.500 2.237 2.237 2.237 . 0 0 "[ ]" 1
141 1 15 ILE MG 1 17 SER HA 0.000 . 5.000 4.118 4.118 4.118 . 0 0 "[ ]" 1
142 1 15 ILE MG 1 17 SER QB 0.000 . 6.000 3.435 3.435 3.435 . 0 0 "[ ]" 1
143 1 15 ILE MG 1 45 SER H 0.000 . 5.000 4.126 4.126 4.126 . 0 0 "[ ]" 1
144 1 15 ILE MG 1 81 ILE MD 0.000 . 6.500 2.775 2.775 2.775 . 0 0 "[ ]" 1
145 1 15 ILE H 1 16 TRP H 0.000 . 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1
146 1 15 ILE H 1 26 ASP H 0.000 . 3.500 3.093 3.093 3.093 . 0 0 "[ ]" 1
147 1 15 ILE H 1 27 CYS HA 0.000 . 5.000 3.309 3.309 3.309 . 0 0 "[ ]" 1
148 1 16 TRP HA 1 16 TRP HE3 0.000 . 5.000 3.605 3.605 3.605 . 0 0 "[ ]" 1
149 1 16 TRP HA 1 17 SER H 0.000 . 2.700 2.198 2.198 2.198 . 0 0 "[ ]" 1
150 1 16 TRP HA 1 25 VAL HA 0.000 . 2.700 1.686 1.686 1.686 . 0 0 "[ ]" 1
151 1 16 TRP HA 1 25 VAL HB 0.000 . 5.000 2.626 2.626 2.626 . 0 0 "[ ]" 1
152 1 16 TRP HA 1 25 VAL MG1 0.000 . 6.500 4.025 4.025 4.025 . 0 0 "[ ]" 1
153 1 16 TRP HA 1 25 VAL MG2 0.000 . 5.000 3.116 3.116 3.116 . 0 0 "[ ]" 1
154 1 16 TRP HA 1 25 VAL H 0.000 . 5.000 3.946 3.946 3.946 . 0 0 "[ ]" 1
155 1 16 TRP HA 1 26 ASP H 0.000 . 5.000 3.432 3.432 3.432 . 0 0 "[ ]" 1
156 1 16 TRP HA 1 43 LYS H 0.000 . 5.000 4.782 4.782 4.782 . 0 0 "[ ]" 1
157 1 16 TRP QB 1 17 SER H 0.000 . 6.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
158 1 16 TRP QB 1 42 ASP H 0.000 . 6.000 3.182 3.182 3.182 . 0 0 "[ ]" 1
159 1 16 TRP QB 1 43 LYS H 0.000 . 4.500 2.423 2.423 2.423 . 0 0 "[ ]" 1
160 1 16 TRP HE1 1 25 VAL MG1 0.000 . 6.500 3.411 3.411 3.411 . 0 0 "[ ]" 1
161 1 16 TRP HE1 1 25 VAL MG2 0.000 . 5.000 4.016 4.016 4.016 . 0 0 "[ ]" 1
162 1 16 TRP H 1 16 TRP HE3 0.000 . 2.700 1.812 1.812 1.812 . 0 0 "[ ]" 1
163 1 16 TRP HE3 1 44 ILE HA 0.000 . 5.000 2.188 2.188 2.188 . 0 0 "[ ]" 1
164 1 16 TRP HE3 1 45 SER H 0.000 . 5.000 3.029 3.029 3.029 . 0 0 "[ ]" 1
165 1 16 TRP HH2 1 25 VAL HB 0.000 . 5.000 5.081 5.081 5.081 0.081 1 0 "[ ]" 1
166 1 16 TRP HH2 1 25 VAL MG2 0.000 . 4.200 3.201 3.201 3.201 . 0 0 "[ ]" 1
167 1 16 TRP HH2 1 43 LYS HG2 0.000 . 5.000 5.009 5.009 5.009 0.009 1 0 "[ ]" 1
168 1 16 TRP H 1 25 VAL HA 0.000 . 5.000 4.086 4.086 4.086 . 0 0 "[ ]" 1
169 1 16 TRP H 1 43 LYS HA 0.000 . 5.000 4.469 4.469 4.469 . 0 0 "[ ]" 1
170 1 16 TRP H 1 43 LYS QB 0.000 . 6.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
171 1 16 TRP H 1 43 LYS QG 0.000 . 6.000 3.538 3.538 3.538 . 0 0 "[ ]" 1
172 1 16 TRP H 1 43 LYS H 0.000 . 5.000 3.441 3.441 3.441 . 0 0 "[ ]" 1
173 1 16 TRP H 1 44 ILE MG 0.000 . 5.000 4.210 4.210 4.210 . 0 0 "[ ]" 1
174 1 16 TRP HZ2 1 25 VAL MG1 0.000 . 5.000 3.808 3.808 3.808 . 0 0 "[ ]" 1
175 1 16 TRP HZ2 1 45 SER HB3 0.000 . 5.000 5.047 5.047 5.047 0.047 1 0 "[ ]" 1
176 1 16 TRP HZ2 1 45 SER HB2 0.000 . 5.000 4.514 4.514 4.514 . 0 0 "[ ]" 1
177 1 16 TRP HZ3 1 43 LYS QB 0.000 . 6.000 5.274 5.274 5.274 . 0 0 "[ ]" 1
178 1 16 TRP HZ3 1 45 SER HB3 0.000 . 3.500 1.745 1.745 1.745 . 0 0 "[ ]" 1
179 1 16 TRP HZ3 1 45 SER HB2 0.000 . 3.500 2.129 2.129 2.129 . 0 0 "[ ]" 1
180 1 17 SER HA 1 18 HIS H 0.000 . 3.500 2.234 2.234 2.234 . 0 0 "[ ]" 1
181 1 17 SER HA 1 40 TRP QB 0.000 . 6.000 3.469 3.469 3.469 . 0 0 "[ ]" 1
182 1 17 SER HA 1 41 VAL HA 0.000 . 2.700 1.863 1.863 1.863 . 0 0 "[ ]" 1
183 1 17 SER HA 1 41 VAL MG2 0.000 . 5.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
184 1 17 SER HA 1 42 ASP H 0.000 . 3.500 3.435 3.435 3.435 . 0 0 "[ ]" 1
185 1 17 SER QB 1 18 HIS H 0.000 . 4.500 3.375 3.375 3.375 . 0 0 "[ ]" 1
186 1 17 SER QB 1 40 TRP HE3 0.000 . 6.000 1.777 1.777 1.777 . 0 0 "[ ]" 1
187 1 17 SER QB 1 42 ASP H 0.000 . 6.000 5.009 5.009 5.009 . 0 0 "[ ]" 1
188 1 17 SER HB3 1 36 PHE QD 0.000 . 7.000 4.111 4.111 4.111 . 0 0 "[ ]" 1
189 1 17 SER HB2 1 36 PHE QD 0.000 . 7.000 4.437 4.437 4.437 . 0 0 "[ ]" 1
190 1 17 SER H 1 24 SER H 0.000 . 3.500 3.253 3.253 3.253 . 0 0 "[ ]" 1
191 1 17 SER H 1 25 VAL HA 0.000 . 2.700 2.440 2.440 2.440 . 0 0 "[ ]" 1
192 1 17 SER H 1 25 VAL MG2 0.000 . 6.500 4.383 4.383 4.383 . 0 0 "[ ]" 1
193 1 17 SER H 1 42 ASP H 0.000 . 5.000 5.041 5.041 5.041 0.041 1 0 "[ ]" 1
194 1 18 HIS HA 1 19 SER H 0.000 . 2.700 2.221 2.221 2.221 . 0 0 "[ ]" 1
195 1 18 HIS HA 1 23 GLN HA 0.000 . 2.700 1.854 1.854 1.854 . 0 0 "[ ]" 1
196 1 18 HIS HA 1 23 GLN QB 0.000 . 6.000 3.483 3.483 3.483 . 0 0 "[ ]" 1
197 1 18 HIS HA 1 24 SER H 0.000 . 5.000 3.209 3.209 3.209 . 0 0 "[ ]" 1
198 1 18 HIS HA 1 39 TRP HZ3 0.000 . 5.000 4.869 4.869 4.869 . 0 0 "[ ]" 1
199 1 18 HIS HA 1 40 TRP HE3 0.000 . 3.500 3.254 3.254 3.254 . 0 0 "[ ]" 1
200 1 18 HIS HA 1 40 TRP HZ3 0.000 . 3.500 2.871 2.871 2.871 . 0 0 "[ ]" 1
201 1 18 HIS QB 1 19 SER H 0.000 . 4.500 3.841 3.841 3.841 . 0 0 "[ ]" 1
202 1 18 HIS QB 1 23 GLN HA 0.000 . 4.500 2.728 2.728 2.728 . 0 0 "[ ]" 1
203 1 18 HIS HB3 1 39 TRP HZ3 0.000 . 5.000 3.515 3.515 3.515 . 0 0 "[ ]" 1
204 1 18 HIS HB2 1 39 TRP HZ3 0.000 . 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1
205 1 18 HIS H 1 19 SER H 0.000 . 5.000 4.410 4.410 4.410 . 0 0 "[ ]" 1
206 1 18 HIS H 1 40 TRP QB 0.000 . 6.000 4.322 4.322 4.322 . 0 0 "[ ]" 1
207 1 18 HIS H 1 40 TRP H 0.000 . 5.000 4.763 4.763 4.763 . 0 0 "[ ]" 1
208 1 18 HIS H 1 42 ASP QB 0.000 . 6.000 2.887 2.887 2.887 . 0 0 "[ ]" 1
209 1 18 HIS H 1 42 ASP H 0.000 . 5.000 4.113 4.113 4.113 . 0 0 "[ ]" 1
210 1 19 SER HA 1 39 TRP HZ3 0.000 . 2.700 2.716 2.716 2.716 0.016 1 0 "[ ]" 1
211 1 19 SER QB 1 39 TRP HA 0.000 . 4.500 4.085 4.085 4.085 . 0 0 "[ ]" 1
212 1 19 SER QB 1 40 TRP HE1 0.000 . 6.000 4.538 4.538 4.538 . 0 0 "[ ]" 1
213 1 19 SER H 1 22 GLN QB 0.000 . 6.000 5.401 5.401 5.401 . 0 0 "[ ]" 1
214 1 19 SER H 1 22 GLN QG 0.000 . 6.000 5.195 5.195 5.195 . 0 0 "[ ]" 1
215 1 19 SER H 1 23 GLN HA 0.000 . 3.500 3.415 3.415 3.415 . 0 0 "[ ]" 1
216 1 19 SER H 1 24 SER H 0.000 . 5.000 5.002 5.002 5.002 0.002 1 0 "[ ]" 1
217 1 20 GLY QA 1 21 GLY H 0.000 . 6.000 2.151 2.151 2.151 . 0 0 "[ ]" 1
218 1 20 GLY QA 1 22 GLN H 0.000 . 6.000 4.998 4.998 4.998 . 0 0 "[ ]" 1
219 1 21 GLY QA 1 22 GLN H 0.000 . 6.000 2.245 2.245 2.245 . 0 0 "[ ]" 1
220 1 21 GLY H 1 22 GLN H 0.000 . 5.000 3.687 3.687 3.687 . 0 0 "[ ]" 1
221 1 22 GLN HA 1 22 GLN QG 0.000 . 3.700 3.300 3.300 3.300 . 0 0 "[ ]" 1
222 1 22 GLN HA 1 23 GLN H 0.000 . 2.700 2.722 2.722 2.722 0.022 1 0 "[ ]" 1
223 1 22 GLN QB 1 23 GLN H 0.000 . 4.500 2.116 2.116 2.116 . 0 0 "[ ]" 1
224 1 22 GLN H 1 22 GLN QG 0.000 . 4.500 2.279 2.279 2.279 . 0 0 "[ ]" 1
225 1 22 GLN H 1 23 GLN H 0.000 . 5.000 4.359 4.359 4.359 . 0 0 "[ ]" 1
226 1 22 GLN H 1 24 SER QB 0.000 . 6.000 4.469 4.469 4.469 . 0 0 "[ ]" 1
227 1 23 GLN HA 1 24 SER HA 0.000 . 5.000 4.600 4.600 4.600 . 0 0 "[ ]" 1
228 1 23 GLN HA 1 24 SER H 0.000 . 2.700 2.327 2.327 2.327 . 0 0 "[ ]" 1
229 1 23 GLN HA 1 40 TRP HZ3 0.000 . 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1
230 1 23 GLN QB 1 24 SER H 0.000 . 4.500 2.823 2.823 2.823 . 0 0 "[ ]" 1
231 1 23 GLN QG 1 24 SER H 0.000 . 4.500 3.697 3.697 3.697 . 0 0 "[ ]" 1
232 1 24 SER QB 1 25 VAL H 0.000 . 6.000 3.752 3.752 3.752 . 0 0 "[ ]" 1
233 1 24 SER HB3 1 40 TRP HZ3 0.000 . 3.500 3.507 3.507 3.507 0.007 1 0 "[ ]" 1
234 1 24 SER HB2 1 40 TRP HZ3 0.000 . 3.500 3.506 3.506 3.506 0.006 1 0 "[ ]" 1
235 1 24 SER H 1 40 TRP HZ3 0.000 . 5.000 3.835 3.835 3.835 . 0 0 "[ ]" 1
236 1 25 VAL HA 1 26 ASP H 0.000 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 1
237 1 25 VAL H 1 25 VAL HB 0.000 . 3.500 2.847 2.847 2.847 . 0 0 "[ ]" 1
238 1 25 VAL HB 1 26 ASP H 0.000 . 5.000 4.285 4.285 4.285 . 0 0 "[ ]" 1
239 1 25 VAL MG1 1 26 ASP QB 0.000 . 7.500 5.193 5.193 5.193 . 0 0 "[ ]" 1
240 1 25 VAL MG1 1 26 ASP H 0.000 . 5.000 4.145 4.145 4.145 . 0 0 "[ ]" 1
241 1 25 VAL MG1 1 27 CYS H 0.000 . 6.500 5.299 5.299 5.299 . 0 0 "[ ]" 1
242 1 25 VAL MG1 1 43 LYS QD 0.000 . 7.500 5.320 5.320 5.320 . 0 0 "[ ]" 1
243 1 25 VAL MG2 1 26 ASP H 0.000 . 6.500 2.641 2.641 2.641 . 0 0 "[ ]" 1
244 1 25 VAL H 1 26 ASP H 0.000 . 5.000 4.493 4.493 4.493 . 0 0 "[ ]" 1
245 1 26 ASP HA 1 27 CYS H 0.000 . 2.700 2.293 2.293 2.293 . 0 0 "[ ]" 1
246 1 26 ASP QB 1 27 CYS H 0.000 . 4.500 3.367 3.367 3.367 . 0 0 "[ ]" 1
247 1 26 ASP QB 1 28 TYR QE 0.000 . 8.000 3.213 3.213 3.213 . 0 0 "[ ]" 1
248 1 26 ASP H 1 27 CYS H 0.000 . 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 1
249 1 27 CYS HA 1 28 TYR H 0.000 . 3.500 2.201 2.201 2.201 . 0 0 "[ ]" 1
250 1 28 TYR HA 1 29 ALA MB 0.000 . 6.500 3.624 3.624 3.624 . 0 0 "[ ]" 1
251 1 28 TYR HA 1 29 ALA H 0.000 . 2.700 2.799 2.799 2.799 0.099 1 0 "[ ]" 1
252 1 28 TYR QB 1 29 ALA H 0.000 . 4.500 1.884 1.884 1.884 . 0 0 "[ ]" 1
253 1 28 TYR QD 1 34 ILE MD 0.000 . 6.200 3.798 3.798 3.798 . 0 0 "[ ]" 1
254 1 28 TYR QD 1 34 ILE MG 0.000 . 6.200 3.830 3.830 3.830 . 0 0 "[ ]" 1
255 1 28 TYR QD 1 36 PHE QD 0.000 . 9.000 6.806 6.806 6.806 . 0 0 "[ ]" 1
256 1 28 TYR QD 1 81 ILE MD 0.000 . 7.000 3.654 3.654 3.654 . 0 0 "[ ]" 1
257 1 28 TYR QE 1 34 ILE MD 0.000 . 6.200 4.515 4.515 4.515 . 0 0 "[ ]" 1
258 1 28 TYR QE 1 34 ILE MG 0.000 . 7.000 3.954 3.954 3.954 . 0 0 "[ ]" 1
259 1 28 TYR QE 1 36 PHE QD 0.000 . 7.500 5.978 5.978 5.978 . 0 0 "[ ]" 1
260 1 28 TYR QE 1 49 ASN QB 0.000 . 6.500 4.425 4.425 4.425 . 0 0 "[ ]" 1
261 1 29 ALA HA 1 30 ASN H 0.000 . 2.700 2.359 2.359 2.359 . 0 0 "[ ]" 1
262 1 29 ALA MB 1 30 ASN QD 0.000 . 7.500 3.056 3.056 3.056 . 0 0 "[ ]" 1
263 1 29 ALA MB 1 30 ASN H 0.000 . 5.000 2.672 2.672 2.672 . 0 0 "[ ]" 1
264 1 30 ASN H 1 30 ASN HA 0.000 . 2.700 2.353 2.353 2.353 . 0 0 "[ ]" 1
265 1 30 ASN HA 1 31 ARG H 0.000 . 2.700 2.734 2.734 2.734 0.034 1 0 "[ ]" 1
266 1 30 ASN QB 1 31 ARG H 0.000 . 6.000 1.945 1.945 1.945 . 0 0 "[ ]" 1
267 1 30 ASN QB 1 83 ILE MG 0.000 . 6.000 4.507 4.507 4.507 . 0 0 "[ ]" 1
268 1 30 ASN H 1 31 ARG H 0.000 . 5.000 4.638 4.638 4.638 . 0 0 "[ ]" 1
269 1 30 ASN H 1 83 ILE MD 0.000 . 6.500 4.761 4.761 4.761 . 0 0 "[ ]" 1
270 1 31 ARG HA 1 31 ARG QG 0.000 . 3.700 3.298 3.298 3.298 . 0 0 "[ ]" 1
271 1 31 ARG HA 1 32 GLY H 0.000 . 2.700 2.352 2.352 2.352 . 0 0 "[ ]" 1
272 1 31 ARG HA 1 83 ILE HB 0.000 . 2.700 2.112 2.112 2.112 . 0 0 "[ ]" 1
273 1 31 ARG HA 1 83 ILE MD 0.000 . 5.000 3.137 3.137 3.137 . 0 0 "[ ]" 1
274 1 31 ARG HA 1 83 ILE MG 0.000 . 2.700 1.627 1.627 1.627 . 0 0 "[ ]" 1
275 1 31 ARG HA 1 83 ILE H 0.000 . 5.000 3.830 3.830 3.830 . 0 0 "[ ]" 1
276 1 31 ARG H 1 31 ARG QB 0.000 . 3.300 2.748 2.748 2.748 . 0 0 "[ ]" 1
277 1 31 ARG QB 1 32 GLY H 0.000 . 4.500 2.738 2.738 2.738 . 0 0 "[ ]" 1
278 1 31 ARG QB 1 84 LEU H 0.000 . 6.000 3.353 3.353 3.353 . 0 0 "[ ]" 1
279 1 31 ARG H 1 31 ARG QD 0.000 . 6.000 3.598 3.598 3.598 . 0 0 "[ ]" 1
280 1 31 ARG QD 1 32 GLY H 0.000 . 6.000 4.837 4.837 4.837 . 0 0 "[ ]" 1
281 1 31 ARG QG 1 32 GLY H 0.000 . 4.500 3.526 3.526 3.526 . 0 0 "[ ]" 1
282 1 31 ARG H 1 32 GLY H 0.000 . 5.000 4.517 4.517 4.517 . 0 0 "[ ]" 1
283 1 31 ARG H 1 83 ILE HB 0.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
284 1 31 ARG H 1 83 ILE MD 0.000 . 6.500 5.097 5.097 5.097 . 0 0 "[ ]" 1
285 1 31 ARG H 1 83 ILE MG 0.000 . 5.000 3.656 3.656 3.656 . 0 0 "[ ]" 1
286 1 32 GLY QA 1 33 ARG H 0.000 . 3.700 2.320 2.320 2.320 . 0 0 "[ ]" 1
287 1 32 GLY H 1 82 GLU HA 0.000 . 5.000 3.784 3.784 3.784 . 0 0 "[ ]" 1
288 1 32 GLY H 1 83 ILE HB 0.000 . 3.500 2.377 2.377 2.377 . 0 0 "[ ]" 1
289 1 32 GLY H 1 83 ILE MD 0.000 . 6.500 4.237 4.237 4.237 . 0 0 "[ ]" 1
290 1 32 GLY H 1 83 ILE MG 0.000 . 3.500 2.789 2.789 2.789 . 0 0 "[ ]" 1
291 1 32 GLY H 1 83 ILE H 0.000 . 3.500 2.512 2.512 2.512 . 0 0 "[ ]" 1
292 1 33 ARG HA 1 34 ILE H 0.000 . 2.700 2.205 2.205 2.205 . 0 0 "[ ]" 1
293 1 33 ARG HA 1 81 ILE H 0.000 . 5.000 4.128 4.128 4.128 . 0 0 "[ ]" 1
294 1 33 ARG HA 1 82 GLU HA 0.000 . 2.700 1.606 1.606 1.606 . 0 0 "[ ]" 1
295 1 33 ARG HA 1 82 GLU QB 0.000 . 6.000 2.957 2.957 2.957 . 0 0 "[ ]" 1
296 1 33 ARG HA 1 82 GLU QG 0.000 . 4.500 2.938 2.938 2.938 . 0 0 "[ ]" 1
297 1 33 ARG HA 1 83 ILE H 0.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1
298 1 33 ARG H 1 33 ARG QB 0.000 . 3.300 2.549 2.549 2.549 . 0 0 "[ ]" 1
299 1 33 ARG QB 1 82 GLU HA 0.000 . 4.500 2.706 2.706 2.706 . 0 0 "[ ]" 1
300 1 33 ARG QB 1 83 ILE H 0.000 . 6.000 4.774 4.774 4.774 . 0 0 "[ ]" 1
301 1 33 ARG H 1 33 ARG QD 0.000 . 6.000 3.493 3.493 3.493 . 0 0 "[ ]" 1
302 1 33 ARG QD 1 82 GLU HA 0.000 . 6.000 4.797 4.797 4.797 . 0 0 "[ ]" 1
303 1 33 ARG H 1 34 ILE H 0.000 . 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 1
304 1 33 ARG H 1 82 GLU HA 0.000 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
305 1 33 ARG H 1 82 GLU QB 0.000 . 6.000 4.880 4.880 4.880 . 0 0 "[ ]" 1
306 1 34 ILE HA 1 34 ILE HB 0.000 . 2.700 2.391 2.391 2.391 . 0 0 "[ ]" 1
307 1 34 ILE HA 1 34 ILE QG 0.000 . 3.700 2.568 2.568 2.568 . 0 0 "[ ]" 1
308 1 34 ILE HA 1 34 ILE MG 0.000 . 3.500 3.152 3.152 3.152 . 0 0 "[ ]" 1
309 1 34 ILE H 1 34 ILE HB 0.000 . 3.500 3.256 3.256 3.256 . 0 0 "[ ]" 1
310 1 34 ILE HB 1 81 ILE H 0.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
311 1 34 ILE MD 1 36 PHE QD 0.000 . 6.200 4.521 4.521 4.521 . 0 0 "[ ]" 1
312 1 34 ILE MD 1 36 PHE QE 0.000 . 7.000 4.569 4.569 4.569 . 0 0 "[ ]" 1
313 1 34 ILE QG 1 35 ASP H 0.000 . 3.700 3.077 3.077 3.077 . 0 0 "[ ]" 1
314 1 34 ILE QG 1 81 ILE H 0.000 . 6.000 4.375 4.375 4.375 . 0 0 "[ ]" 1
315 1 34 ILE H 1 34 ILE MG 0.000 . 2.700 1.809 1.809 1.809 . 0 0 "[ ]" 1
316 1 34 ILE MG 1 81 ILE MD 0.000 . 5.000 2.366 2.366 2.366 . 0 0 "[ ]" 1
317 1 34 ILE MG 1 81 ILE MG 0.000 . 5.000 2.017 2.017 2.017 . 0 0 "[ ]" 1
318 1 34 ILE MG 1 81 ILE H 0.000 . 3.500 2.703 2.703 2.703 . 0 0 "[ ]" 1
319 1 34 ILE H 1 35 ASP H 0.000 . 5.000 4.135 4.135 4.135 . 0 0 "[ ]" 1
320 1 34 ILE H 1 81 ILE QG 0.000 . 6.000 4.584 4.584 4.584 . 0 0 "[ ]" 1
321 1 34 ILE H 1 81 ILE H 0.000 . 3.500 2.466 2.466 2.466 . 0 0 "[ ]" 1
322 1 34 ILE H 1 82 GLU HA 0.000 . 3.500 3.569 3.569 3.569 0.069 1 0 "[ ]" 1
323 1 34 ILE H 1 82 GLU QG 0.000 . 6.000 4.931 4.931 4.931 . 0 0 "[ ]" 1
324 1 34 ILE H 1 83 ILE H 0.000 . 5.000 4.864 4.864 4.864 . 0 0 "[ ]" 1
325 1 35 ASP HA 1 36 PHE H 0.000 . 5.000 2.243 2.243 2.243 . 0 0 "[ ]" 1
326 1 35 ASP HA 1 80 SER HA 0.000 . 2.700 2.673 2.673 2.673 . 0 0 "[ ]" 1
327 1 35 ASP HA 1 80 SER QB 0.000 . 3.700 1.811 1.811 1.811 . 0 0 "[ ]" 1
328 1 35 ASP HA 1 81 ILE H 0.000 . 5.000 3.673 3.673 3.673 . 0 0 "[ ]" 1
329 1 35 ASP H 1 35 ASP QB 0.000 . 3.300 2.041 2.041 2.041 . 0 0 "[ ]" 1
330 1 36 PHE HA 1 37 GLY H 0.000 . 5.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
331 1 36 PHE HA 1 81 ILE H 0.000 . 5.000 4.917 4.917 4.917 . 0 0 "[ ]" 1
332 1 36 PHE QB 1 37 GLY H 0.000 . 4.500 2.630 2.630 2.630 . 0 0 "[ ]" 1
333 1 36 PHE QB 1 38 GLY H 0.000 . 6.000 2.797 2.797 2.797 . 0 0 "[ ]" 1
334 1 36 PHE QB 1 80 SER HA 0.000 . 3.700 1.842 1.842 1.842 . 0 0 "[ ]" 1
335 1 36 PHE QB 1 81 ILE H 0.000 . 6.000 3.767 3.767 3.767 . 0 0 "[ ]" 1
336 1 36 PHE QD 1 38 GLY H 0.000 . 7.000 4.938 4.938 4.938 . 0 0 "[ ]" 1
337 1 36 PHE QD 1 39 TRP H 0.000 . 5.500 5.183 5.183 5.183 . 0 0 "[ ]" 1
338 1 36 PHE QD 1 78 VAL HB 0.000 . 4.700 3.111 3.111 3.111 . 0 0 "[ ]" 1
339 1 36 PHE QD 1 78 VAL MG1 0.000 . 7.000 1.743 1.743 1.743 . 0 0 "[ ]" 1
340 1 36 PHE QD 1 78 VAL MG2 0.000 . 7.000 3.732 3.732 3.732 . 0 0 "[ ]" 1
341 1 36 PHE QD 1 80 SER HA 0.000 . 7.000 3.320 3.320 3.320 . 0 0 "[ ]" 1
342 1 36 PHE QD 1 81 ILE MD 0.000 . 6.200 3.255 3.255 3.255 . 0 0 "[ ]" 1
343 1 36 PHE QD 1 81 ILE MG 0.000 . 8.500 4.893 4.893 4.893 . 0 0 "[ ]" 1
344 1 36 PHE QE 1 41 VAL H 0.000 . 7.000 6.523 6.523 6.523 . 0 0 "[ ]" 1
345 1 36 PHE H 1 37 GLY QA 0.000 . 6.000 4.231 4.231 4.231 . 0 0 "[ ]" 1
346 1 36 PHE H 1 37 GLY H 0.000 . 3.500 2.242 2.242 2.242 . 0 0 "[ ]" 1
347 1 36 PHE H 1 38 GLY H 0.000 . 5.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
348 1 36 PHE H 1 78 VAL MG1 0.000 . 6.500 4.390 4.390 4.390 . 0 0 "[ ]" 1
349 1 36 PHE H 1 80 SER HA 0.000 . 3.500 1.861 1.861 1.861 . 0 0 "[ ]" 1
350 1 37 GLY H 1 38 GLY H 0.000 . 3.500 1.862 1.862 1.862 . 0 0 "[ ]" 1
351 1 37 GLY H 1 79 ASN HA 0.000 . 5.000 3.549 3.549 3.549 . 0 0 "[ ]" 1
352 1 37 GLY H 1 80 SER HA 0.000 . 5.000 3.873 3.873 3.873 . 0 0 "[ ]" 1
353 1 38 GLY QA 1 39 TRP H 0.000 . 6.000 2.895 2.895 2.895 . 0 0 "[ ]" 1
354 1 38 GLY QA 1 79 ASN HA 0.000 . 4.500 1.799 1.799 1.799 . 0 0 "[ ]" 1
355 1 38 GLY QA 1 80 SER H 0.000 . 6.000 4.953 4.953 4.953 . 0 0 "[ ]" 1
356 1 38 GLY H 1 39 TRP QB 0.000 . 6.000 4.657 4.657 4.657 . 0 0 "[ ]" 1
357 1 38 GLY H 1 39 TRP H 0.000 . 3.500 2.394 2.394 2.394 . 0 0 "[ ]" 1
358 1 38 GLY H 1 78 VAL MG1 0.000 . 6.500 4.800 4.800 4.800 . 0 0 "[ ]" 1
359 1 38 GLY H 1 79 ASN HA 0.000 . 3.500 2.428 2.428 2.428 . 0 0 "[ ]" 1
360 1 38 GLY H 1 79 ASN H 0.000 . 5.000 4.896 4.896 4.896 . 0 0 "[ ]" 1
361 1 39 TRP HA 1 40 TRP H 0.000 . 2.700 2.427 2.427 2.427 . 0 0 "[ ]" 1
362 1 39 TRP QB 1 40 TRP H 0.000 . 4.500 3.989 3.989 3.989 . 0 0 "[ ]" 1
363 1 39 TRP HE1 1 77 LYS HA 0.000 . 5.000 4.816 4.816 4.816 . 0 0 "[ ]" 1
364 1 39 TRP HE1 1 77 LYS QB 0.000 . 4.500 3.742 3.742 3.742 . 0 0 "[ ]" 1
365 1 39 TRP HE1 1 77 LYS QG 0.000 . 6.000 3.470 3.470 3.470 . 0 0 "[ ]" 1
366 1 39 TRP HZ2 1 76 PRO QB 0.000 . 6.000 4.269 4.269 4.269 . 0 0 "[ ]" 1
367 1 40 TRP HA 1 41 VAL H 0.000 . 2.700 2.561 2.561 2.561 . 0 0 "[ ]" 1
368 1 40 TRP QB 1 41 VAL H 0.000 . 4.500 3.944 3.944 3.944 . 0 0 "[ ]" 1
369 1 40 TRP QB 1 78 VAL H 0.000 . 6.000 4.662 4.662 4.662 . 0 0 "[ ]" 1
370 1 40 TRP H 1 41 VAL MG2 0.000 . 6.500 4.310 4.310 4.310 . 0 0 "[ ]" 1
371 1 40 TRP H 1 79 ASN QD 0.000 . 6.000 5.264 5.264 5.264 . 0 0 "[ ]" 1
372 1 41 VAL HA 1 42 ASP H 0.000 . 2.700 2.330 2.330 2.330 . 0 0 "[ ]" 1
373 1 41 VAL HA 1 43 LYS H 0.000 . 3.500 3.452 3.452 3.452 . 0 0 "[ ]" 1
374 1 41 VAL HA 1 70 THR MG 0.000 . 6.500 5.346 5.346 5.346 . 0 0 "[ ]" 1
375 1 41 VAL HA 1 71 TYR QD 0.000 . 7.000 4.187 4.187 4.187 . 0 0 "[ ]" 1
376 1 41 VAL HB 1 42 ASP H 0.000 . 5.000 4.090 4.090 4.090 . 0 0 "[ ]" 1
377 1 41 VAL HB 1 78 VAL H 0.000 . 5.000 2.681 2.681 2.681 . 0 0 "[ ]" 1
378 1 41 VAL MG1 1 42 ASP H 0.000 . 5.000 2.330 2.330 2.330 . 0 0 "[ ]" 1
379 1 41 VAL MG1 1 43 LYS H 0.000 . 4.200 3.208 3.208 3.208 . 0 0 "[ ]" 1
380 1 41 VAL MG1 1 71 TYR QD 0.000 . 6.200 2.195 2.195 2.195 . 0 0 "[ ]" 1
381 1 41 VAL MG1 1 71 TYR H 0.000 . 6.500 3.262 3.262 3.262 . 0 0 "[ ]" 1
382 1 41 VAL MG1 1 78 VAL MG2 0.000 . 8.000 2.993 2.993 2.993 . 0 0 "[ ]" 1
383 1 41 VAL MG2 1 42 ASP H 0.000 . 6.500 2.363 2.363 2.363 . 0 0 "[ ]" 1
384 1 41 VAL MG2 1 43 LYS H 0.000 . 6.500 2.909 2.909 2.909 . 0 0 "[ ]" 1
385 1 41 VAL MG2 1 70 THR HA 0.000 . 6.500 4.062 4.062 4.062 . 0 0 "[ ]" 1
386 1 41 VAL MG2 1 70 THR MG 0.000 . 6.500 4.090 4.090 4.090 . 0 0 "[ ]" 1
387 1 41 VAL MG2 1 71 TYR QD 0.000 . 7.000 1.719 1.719 1.719 . 0 0 "[ ]" 1
388 1 41 VAL MG2 1 78 VAL MG2 0.000 . 6.500 1.584 1.584 1.584 . 0 0 "[ ]" 1
389 1 41 VAL MG2 1 78 VAL H 0.000 . 5.000 3.450 3.450 3.450 . 0 0 "[ ]" 1
390 1 41 VAL H 1 42 ASP H 0.000 . 5.000 4.445 4.445 4.445 . 0 0 "[ ]" 1
391 1 41 VAL H 1 78 VAL HB 0.000 . 5.000 5.029 5.029 5.029 0.029 1 0 "[ ]" 1
392 1 41 VAL H 1 78 VAL MG2 0.000 . 5.000 3.899 3.899 3.899 . 0 0 "[ ]" 1
393 1 42 ASP HA 1 43 LYS H 0.000 . 5.000 3.284 3.284 3.284 . 0 0 "[ ]" 1
394 1 42 ASP HA 1 71 TYR QB 0.000 . 4.500 3.797 3.797 3.797 . 0 0 "[ ]" 1
395 1 42 ASP HA 1 71 TYR H 0.000 . 5.000 3.579 3.579 3.579 . 0 0 "[ ]" 1
396 1 42 ASP HA 1 72 PRO QB 0.000 . 6.000 5.110 5.110 5.110 . 0 0 "[ ]" 1
397 1 42 ASP QB 1 43 LYS H 0.000 . 4.500 3.273 3.273 3.273 . 0 0 "[ ]" 1
398 1 42 ASP QB 1 70 THR MG 0.000 . 7.500 4.021 4.021 4.021 . 0 0 "[ ]" 1
399 1 42 ASP QB 1 71 TYR QD 0.000 . 8.000 5.709 5.709 5.709 . 0 0 "[ ]" 1
400 1 42 ASP H 1 43 LYS H 0.000 . 2.700 1.378 1.378 1.378 . 0 0 "[ ]" 1
401 1 42 ASP H 1 70 THR MG 0.000 . 6.500 3.348 3.348 3.348 . 0 0 "[ ]" 1
402 1 43 LYS HA 1 44 ILE H 0.000 . 2.700 2.435 2.435 2.435 . 0 0 "[ ]" 1
403 1 43 LYS HA 1 70 THR HA 0.000 . 2.700 1.862 1.862 1.862 . 0 0 "[ ]" 1
404 1 43 LYS HA 1 70 THR MG 0.000 . 5.000 1.852 1.852 1.852 . 0 0 "[ ]" 1
405 1 43 LYS QB 1 70 THR HA 0.000 . 4.500 3.887 3.887 3.887 . 0 0 "[ ]" 1
406 1 43 LYS QB 1 70 THR MG 0.000 . 6.000 1.762 1.762 1.762 . 0 0 "[ ]" 1
407 1 43 LYS QB 1 71 TYR H 0.000 . 6.000 4.600 4.600 4.600 . 0 0 "[ ]" 1
408 1 43 LYS QD 1 44 ILE H 0.000 . 4.500 3.797 3.797 3.797 . 0 0 "[ ]" 1
409 1 43 LYS QD 1 45 SER HA 0.000 . 6.000 5.178 5.178 5.178 . 0 0 "[ ]" 1
410 1 43 LYS QD 1 68 ASP HA 0.000 . 6.000 5.348 5.348 5.348 . 0 0 "[ ]" 1
411 1 43 LYS H 1 44 ILE H 0.000 . 5.000 4.287 4.287 4.287 . 0 0 "[ ]" 1
412 1 43 LYS H 1 70 THR MG 0.000 . 5.000 2.666 2.666 2.666 . 0 0 "[ ]" 1
413 1 44 ILE HA 1 45 SER H 0.000 . 2.700 2.228 2.228 2.228 . 0 0 "[ ]" 1
414 1 44 ILE H 1 44 ILE HB 0.000 . 2.700 2.698 2.698 2.698 . 0 0 "[ ]" 1
415 1 44 ILE HB 1 45 SER H 0.000 . 5.000 4.245 4.245 4.245 . 0 0 "[ ]" 1
416 1 44 ILE MD 1 53 TYR QE 0.000 . 7.000 2.200 2.200 2.200 . 0 0 "[ ]" 1
417 1 44 ILE QG 1 71 TYR QD 0.000 . 8.000 4.195 4.195 4.195 . 0 0 "[ ]" 1
418 1 44 ILE MG 1 45 SER H 0.000 . 3.500 2.311 2.311 2.311 . 0 0 "[ ]" 1
419 1 44 ILE MG 1 46 THR H 0.000 . 3.500 2.786 2.786 2.786 . 0 0 "[ ]" 1
420 1 44 ILE MG 1 53 TYR QE 0.000 . 5.500 3.182 3.182 3.182 . 0 0 "[ ]" 1
421 1 44 ILE H 1 45 SER QB 0.000 . 6.000 4.793 4.793 4.793 . 0 0 "[ ]" 1
422 1 44 ILE H 1 45 SER H 0.000 . 5.000 4.293 4.293 4.293 . 0 0 "[ ]" 1
423 1 44 ILE H 1 68 ASP HA 0.000 . 5.000 4.044 4.044 4.044 . 0 0 "[ ]" 1
424 1 44 ILE H 1 69 ILE H 0.000 . 5.000 3.172 3.172 3.172 . 0 0 "[ ]" 1
425 1 44 ILE H 1 70 THR HA 0.000 . 5.000 3.380 3.380 3.380 . 0 0 "[ ]" 1
426 1 45 SER HA 1 46 THR H 0.000 . 2.700 2.440 2.440 2.440 . 0 0 "[ ]" 1
427 1 45 SER HA 1 68 ASP HA 0.000 . 5.000 2.527 2.527 2.527 . 0 0 "[ ]" 1
428 1 45 SER HA 1 68 ASP QB 0.000 . 6.000 3.166 3.166 3.166 . 0 0 "[ ]" 1
429 1 45 SER QB 1 46 THR H 0.000 . 6.000 4.062 4.062 4.062 . 0 0 "[ ]" 1
430 1 45 SER QB 1 68 ASP HA 0.000 . 6.000 4.251 4.251 4.251 . 0 0 "[ ]" 1
431 1 45 SER H 1 68 ASP QB 0.000 . 6.000 5.423 5.423 5.423 . 0 0 "[ ]" 1
432 1 46 THR HA 1 46 THR HB 0.000 . 2.700 2.463 2.463 2.463 . 0 0 "[ ]" 1
433 1 46 THR HA 1 47 GLY H 0.000 . 5.000 2.601 2.601 2.601 . 0 0 "[ ]" 1
434 1 46 THR HA 1 51 LEU H 0.000 . 5.000 5.070 5.070 5.070 0.070 1 0 "[ ]" 1
435 1 46 THR HB 1 49 ASN H 0.000 . 3.500 3.506 3.506 3.506 0.006 1 0 "[ ]" 1
436 1 46 THR HB 1 65 ARG HA 0.000 . 2.700 2.649 2.649 2.649 . 0 0 "[ ]" 1
437 1 46 THR HB 1 66 TRP H 0.000 . 5.000 4.633 4.633 4.633 . 0 0 "[ ]" 1
438 1 46 THR MG 1 49 ASN H 0.000 . 6.500 4.868 4.868 4.868 . 0 0 "[ ]" 1
439 1 46 THR MG 1 67 HIS H 0.000 . 6.500 4.540 4.540 4.540 . 0 0 "[ ]" 1
440 1 46 THR H 1 47 GLY H 0.000 . 3.500 3.625 3.625 3.625 0.125 1 0 "[ ]" 1
441 1 46 THR H 1 67 HIS H 0.000 . 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1
442 1 47 GLY QA 1 48 ASN H 0.000 . 3.700 2.592 2.592 2.592 . 0 0 "[ ]" 1
443 1 47 GLY QA 1 49 ASN H 0.000 . 6.000 4.018 4.018 4.018 . 0 0 "[ ]" 1
444 1 47 GLY QA 1 66 TRP HZ3 0.000 . 6.000 5.389 5.389 5.389 . 0 0 "[ ]" 1
445 1 47 GLY H 1 48 ASN H 0.000 . 5.000 3.479 3.479 3.479 . 0 0 "[ ]" 1
446 1 47 GLY H 1 66 TRP HA 0.000 . 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1
447 1 47 GLY H 1 66 TRP H 0.000 . 5.000 4.137 4.137 4.137 . 0 0 "[ ]" 1
448 1 47 GLY H 1 67 HIS H 0.000 . 5.000 4.010 4.010 4.010 . 0 0 "[ ]" 1
449 1 48 ASN HA 1 49 ASN H 0.000 . 3.500 3.315 3.315 3.315 . 0 0 "[ ]" 1
450 1 48 ASN HA 1 66 TRP HE1 0.000 . 5.000 5.140 5.140 5.140 0.140 1 0 "[ ]" 1
451 1 48 ASN HA 1 66 TRP HE3 0.000 . 5.000 3.326 3.326 3.326 . 0 0 "[ ]" 1
452 1 48 ASN HA 1 66 TRP HZ3 0.000 . 5.000 2.415 2.415 2.415 . 0 0 "[ ]" 1
453 1 48 ASN H 1 48 ASN QB 0.000 . 3.300 2.973 2.973 2.973 . 0 0 "[ ]" 1
454 1 48 ASN QB 1 66 TRP HE1 0.000 . 6.000 5.206 5.206 5.206 . 0 0 "[ ]" 1
455 1 48 ASN QB 1 66 TRP HE3 0.000 . 6.000 4.993 4.993 4.993 . 0 0 "[ ]" 1
456 1 48 ASN H 1 49 ASN HA 0.000 . 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 1
457 1 48 ASN H 1 49 ASN QD 0.000 . 6.000 4.529 4.529 4.529 . 0 0 "[ ]" 1
458 1 48 ASN H 1 49 ASN H 0.000 . 3.500 1.628 1.628 1.628 . 0 0 "[ ]" 1
459 1 49 ASN HA 1 51 LEU H 0.000 . 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1
460 1 49 ASN HA 1 84 LEU H 0.000 . 5.000 5.134 5.134 5.134 0.134 1 0 "[ ]" 1
461 1 49 ASN QB 1 50 ASP H 0.000 . 4.500 3.113 3.113 3.113 . 0 0 "[ ]" 1
462 1 49 ASN QB 1 51 LEU H 0.000 . 6.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
463 1 49 ASN QB 1 84 LEU H 0.000 . 6.000 4.180 4.180 4.180 . 0 0 "[ ]" 1
464 1 49 ASN H 1 49 ASN QD 0.000 . 4.500 3.755 3.755 3.755 . 0 0 "[ ]" 1
465 1 49 ASN H 1 50 ASP H 0.000 . 5.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
466 1 49 ASN H 1 65 ARG HA 0.000 . 3.500 1.977 1.977 1.977 . 0 0 "[ ]" 1
467 1 49 ASN H 1 65 ARG QB 0.000 . 4.500 2.043 2.043 2.043 . 0 0 "[ ]" 1
468 1 49 ASN H 1 65 ARG QG 0.000 . 6.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
469 1 49 ASN H 1 66 TRP H 0.000 . 5.000 3.124 3.124 3.124 . 0 0 "[ ]" 1
470 1 50 ASP HA 1 51 LEU H 0.000 . 2.700 2.332 2.332 2.332 . 0 0 "[ ]" 1
471 1 50 ASP HA 1 65 ARG HA 0.000 . 5.000 3.843 3.843 3.843 . 0 0 "[ ]" 1
472 1 50 ASP H 1 50 ASP QB 0.000 . 3.300 2.142 2.142 2.142 . 0 0 "[ ]" 1
473 1 50 ASP QB 1 51 LEU H 0.000 . 4.500 3.854 3.854 3.854 . 0 0 "[ ]" 1
474 1 50 ASP QB 1 65 ARG H 0.000 . 6.000 3.914 3.914 3.914 . 0 0 "[ ]" 1
475 1 50 ASP QB 1 84 LEU MD1 0.000 . 6.000 3.378 3.378 3.378 . 0 0 "[ ]" 1
476 1 50 ASP QB 1 84 LEU H 0.000 . 4.500 2.571 2.571 2.571 . 0 0 "[ ]" 1
477 1 50 ASP H 1 51 LEU H 0.000 . 5.000 4.047 4.047 4.047 . 0 0 "[ ]" 1
478 1 50 ASP H 1 64 ASP QB 0.000 . 6.000 5.481 5.481 5.481 . 0 0 "[ ]" 1
479 1 50 ASP H 1 83 ILE QG 0.000 . 6.000 4.183 4.183 4.183 . 0 0 "[ ]" 1
480 1 50 ASP H 1 83 ILE MG 0.000 . 3.500 2.743 2.743 2.743 . 0 0 "[ ]" 1
481 1 50 ASP H 1 84 LEU QB 0.000 . 6.000 5.427 5.427 5.427 . 0 0 "[ ]" 1
482 1 50 ASP H 1 84 LEU QD 0.000 . 5.000 3.153 3.153 3.153 . 0 0 "[ ]" 1
483 1 50 ASP H 1 84 LEU H 0.000 . 5.000 3.295 3.295 3.295 . 0 0 "[ ]" 1
484 1 51 LEU HA 1 51 LEU HG 0.000 . 3.500 3.322 3.322 3.322 . 0 0 "[ ]" 1
485 1 51 LEU HA 1 52 ILE H 0.000 . 2.700 2.174 2.174 2.174 . 0 0 "[ ]" 1
486 1 51 LEU HA 1 63 VAL H 0.000 . 5.000 4.550 4.550 4.550 . 0 0 "[ ]" 1
487 1 51 LEU HA 1 83 ILE HA 0.000 . 3.500 1.600 1.600 1.600 . 0 0 "[ ]" 1
488 1 51 LEU HA 1 84 LEU H 0.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1
489 1 51 LEU H 1 51 LEU QB 0.000 . 3.300 2.035 2.035 2.035 . 0 0 "[ ]" 1
490 1 51 LEU QB 1 52 ILE H 0.000 . 6.000 3.616 3.616 3.616 . 0 0 "[ ]" 1
491 1 51 LEU QB 1 53 TYR H 0.000 . 6.000 5.472 5.472 5.472 . 0 0 "[ ]" 1
492 1 51 LEU QB 1 63 VAL H 0.000 . 4.500 3.568 3.568 3.568 . 0 0 "[ ]" 1
493 1 51 LEU QB 1 84 LEU H 0.000 . 6.000 5.021 5.021 5.021 . 0 0 "[ ]" 1
494 1 51 LEU QD 1 53 TYR QD 0.000 . 7.900 1.817 1.817 1.817 . 0 0 "[ ]" 1
495 1 51 LEU QD 1 53 TYR QE 0.000 . 7.100 2.381 2.381 2.381 . 0 0 "[ ]" 1
496 1 51 LEU MD1 1 53 TYR QB 0.000 . 7.500 2.722 2.722 2.722 . 0 0 "[ ]" 1
497 1 51 LEU MD1 1 53 TYR QD 0.000 . 8.500 1.852 1.852 1.852 . 0 0 "[ ]" 1
498 1 51 LEU MD1 1 81 ILE HA 0.000 . 5.000 2.817 2.817 2.817 . 0 0 "[ ]" 1
499 1 51 LEU MD1 1 81 ILE MD 0.000 . 8.000 2.778 2.778 2.778 . 0 0 "[ ]" 1
500 1 51 LEU MD1 1 81 ILE QG 0.000 . 6.000 1.964 1.964 1.964 . 0 0 "[ ]" 1
501 1 51 LEU MD1 1 81 ILE MG 0.000 . 5.000 1.712 1.712 1.712 . 0 0 "[ ]" 1
502 1 51 LEU MD1 1 82 GLU HA 0.000 . 5.000 4.194 4.194 4.194 . 0 0 "[ ]" 1
503 1 51 LEU MD1 1 83 ILE HA 0.000 . 6.500 2.992 2.992 2.992 . 0 0 "[ ]" 1
504 1 51 LEU H 1 51 LEU MD2 0.000 . 5.000 4.100 4.100 4.100 . 0 0 "[ ]" 1
505 1 51 LEU MD2 1 53 TYR H 0.000 . 6.500 4.458 4.458 4.458 . 0 0 "[ ]" 1
506 1 51 LEU MD2 1 61 VAL MG1 0.000 . 6.500 4.290 4.290 4.290 . 0 0 "[ ]" 1
507 1 51 LEU MD2 1 62 ARG HA 0.000 . 6.500 5.418 5.418 5.418 . 0 0 "[ ]" 1
508 1 51 LEU H 1 51 LEU HG 0.000 . 5.000 3.948 3.948 3.948 . 0 0 "[ ]" 1
509 1 51 LEU H 1 52 ILE H 0.000 . 5.000 4.605 4.605 4.605 . 0 0 "[ ]" 1
510 1 51 LEU H 1 62 ARG HA 0.000 . 5.000 4.833 4.833 4.833 . 0 0 "[ ]" 1
511 1 51 LEU H 1 63 VAL HA 0.000 . 5.000 4.980 4.980 4.980 . 0 0 "[ ]" 1
512 1 51 LEU H 1 63 VAL MG2 0.000 . 6.500 4.651 4.651 4.651 . 0 0 "[ ]" 1
513 1 51 LEU H 1 63 VAL H 0.000 . 3.500 3.596 3.596 3.596 0.096 1 0 "[ ]" 1
514 1 51 LEU H 1 65 ARG HA 0.000 . 5.000 3.931 3.931 3.931 . 0 0 "[ ]" 1
515 1 51 LEU H 1 65 ARG QG 0.000 . 6.000 5.231 5.231 5.231 . 0 0 "[ ]" 1
516 1 52 ILE HA 1 52 ILE MG 0.000 . 3.500 2.273 2.273 2.273 . 0 0 "[ ]" 1
517 1 52 ILE HA 1 53 TYR H 0.000 . 2.700 2.182 2.182 2.182 . 0 0 "[ ]" 1
518 1 52 ILE HA 1 61 VAL H 0.000 . 5.000 4.044 4.044 4.044 . 0 0 "[ ]" 1
519 1 52 ILE HA 1 62 ARG HA 0.000 . 2.700 1.752 1.752 1.752 . 0 0 "[ ]" 1
520 1 52 ILE HA 1 62 ARG H 0.000 . 3.500 3.587 3.587 3.587 0.087 1 0 "[ ]" 1
521 1 52 ILE HA 1 63 VAL H 0.000 . 3.500 3.117 3.117 3.117 . 0 0 "[ ]" 1
522 1 52 ILE H 1 52 ILE HB 0.000 . 2.700 2.656 2.656 2.656 . 0 0 "[ ]" 1
523 1 52 ILE H 1 52 ILE MD 0.000 . 5.000 4.167 4.167 4.167 . 0 0 "[ ]" 1
524 1 52 ILE MD 1 54 TYR QD 0.000 . 8.500 5.743 5.743 5.743 . 0 0 "[ ]" 1
525 1 52 ILE MD 1 54 TYR QE 0.000 . 6.200 4.598 4.598 4.598 . 0 0 "[ ]" 1
526 1 52 ILE MD 1 60 SER QB 0.000 . 7.500 3.769 3.769 3.769 . 0 0 "[ ]" 1
527 1 52 ILE H 1 52 ILE QG 0.000 . 4.500 2.685 2.685 2.685 . 0 0 "[ ]" 1
528 1 52 ILE QG 1 53 TYR H 0.000 . 6.000 4.343 4.343 4.343 . 0 0 "[ ]" 1
529 1 52 ILE QG 1 62 ARG HA 0.000 . 4.500 1.609 1.609 1.609 . 0 0 "[ ]" 1
530 1 52 ILE QG 1 63 VAL MG2 0.000 . 7.500 5.309 5.309 5.309 . 0 0 "[ ]" 1
531 1 52 ILE QG 1 84 LEU H 0.000 . 6.000 3.757 3.757 3.757 . 0 0 "[ ]" 1
532 1 52 ILE MG 1 53 TYR H 0.000 . 3.500 2.835 2.835 2.835 . 0 0 "[ ]" 1
533 1 52 ILE MG 1 54 TYR HA 0.000 . 5.000 4.083 4.083 4.083 . 0 0 "[ ]" 1
534 1 52 ILE MG 1 54 TYR QE 0.000 . 7.000 3.460 3.460 3.460 . 0 0 "[ ]" 1
535 1 52 ILE MG 1 60 SER HA 0.000 . 5.000 2.259 2.259 2.259 . 0 0 "[ ]" 1
536 1 52 ILE MG 1 60 SER QB 0.000 . 4.500 2.518 2.518 2.518 . 0 0 "[ ]" 1
537 1 52 ILE MG 1 60 SER H 0.000 . 5.000 4.251 4.251 4.251 . 0 0 "[ ]" 1
538 1 52 ILE MG 1 61 VAL H 0.000 . 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 1
539 1 52 ILE MG 1 84 LEU MD1 0.000 . 5.000 3.518 3.518 3.518 . 0 0 "[ ]" 1
540 1 52 ILE H 1 53 TYR QB 0.000 . 6.000 5.024 5.024 5.024 . 0 0 "[ ]" 1
541 1 52 ILE H 1 82 GLU QB 0.000 . 4.500 3.358 3.358 3.358 . 0 0 "[ ]" 1
542 1 52 ILE H 1 82 GLU H 0.000 . 3.500 2.541 2.541 2.541 . 0 0 "[ ]" 1
543 1 52 ILE H 1 83 ILE HA 0.000 . 5.000 2.562 2.562 2.562 . 0 0 "[ ]" 1
544 1 52 ILE H 1 84 LEU H 0.000 . 5.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
545 1 53 TYR HA 1 54 TYR QD 0.000 . 5.500 3.348 3.348 3.348 . 0 0 "[ ]" 1
546 1 53 TYR HA 1 54 TYR H 0.000 . 2.700 2.178 2.178 2.178 . 0 0 "[ ]" 1
547 1 53 TYR HA 1 80 SER H 0.000 . 5.000 4.293 4.293 4.293 . 0 0 "[ ]" 1
548 1 53 TYR HA 1 81 ILE HA 0.000 . 2.700 1.983 1.983 1.983 . 0 0 "[ ]" 1
549 1 53 TYR HA 1 81 ILE MG 0.000 . 5.000 4.114 4.114 4.114 . 0 0 "[ ]" 1
550 1 53 TYR QB 1 54 TYR H 0.000 . 4.500 3.503 3.503 3.503 . 0 0 "[ ]" 1
551 1 53 TYR QB 1 78 VAL MG1 0.000 . 7.500 1.809 1.809 1.809 . 0 0 "[ ]" 1
552 1 53 TYR QB 1 78 VAL MG2 0.000 . 7.500 2.834 2.834 2.834 . 0 0 "[ ]" 1
553 1 53 TYR QB 1 80 SER H 0.000 . 6.000 4.220 4.220 4.220 . 0 0 "[ ]" 1
554 1 53 TYR QB 1 81 ILE HA 0.000 . 4.500 2.651 2.651 2.651 . 0 0 "[ ]" 1
555 1 53 TYR QB 1 81 ILE MG 0.000 . 6.000 3.880 3.880 3.880 . 0 0 "[ ]" 1
556 1 53 TYR H 1 53 TYR QD 0.000 . 5.500 2.207 2.207 2.207 . 0 0 "[ ]" 1
557 1 53 TYR QD 1 61 VAL HB 0.000 . 7.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
558 1 53 TYR QD 1 61 VAL MG1 0.000 . 7.000 3.236 3.236 3.236 . 0 0 "[ ]" 1
559 1 53 TYR QD 1 61 VAL MG2 0.000 . 7.000 3.429 3.429 3.429 . 0 0 "[ ]" 1
560 1 53 TYR QD 1 78 VAL MG2 0.000 . 7.000 2.764 2.764 2.764 . 0 0 "[ ]" 1
561 1 53 TYR QD 1 81 ILE MG 0.000 . 8.500 3.971 3.971 3.971 . 0 0 "[ ]" 1
562 1 53 TYR QE 1 61 VAL HB 0.000 . 5.500 3.331 3.331 3.331 . 0 0 "[ ]" 1
563 1 53 TYR QE 1 61 VAL MG1 0.000 . 6.200 2.113 2.113 2.113 . 0 0 "[ ]" 1
564 1 53 TYR QE 1 61 VAL MG2 0.000 . 6.200 3.474 3.474 3.474 . 0 0 "[ ]" 1
565 1 53 TYR QE 1 63 VAL MG2 0.000 . 6.200 2.371 2.371 2.371 . 0 0 "[ ]" 1
566 1 53 TYR QE 1 78 VAL MG2 0.000 . 7.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
567 1 53 TYR H 1 60 SER HA 0.000 . 5.000 3.945 3.945 3.945 . 0 0 "[ ]" 1
568 1 53 TYR H 1 60 SER QB 0.000 . 6.000 5.384 5.384 5.384 . 0 0 "[ ]" 1
569 1 53 TYR H 1 61 VAL HB 0.000 . 5.000 2.395 2.395 2.395 . 0 0 "[ ]" 1
570 1 53 TYR H 1 61 VAL MG2 0.000 . 6.500 3.972 3.972 3.972 . 0 0 "[ ]" 1
571 1 53 TYR H 1 61 VAL H 0.000 . 3.500 2.723 2.723 2.723 . 0 0 "[ ]" 1
572 1 53 TYR H 1 62 ARG HA 0.000 . 3.500 3.741 3.741 3.741 0.241 1 0 "[ ]" 1
573 1 53 TYR H 1 63 VAL H 0.000 . 5.000 4.384 4.384 4.384 . 0 0 "[ ]" 1
574 1 54 TYR HA 1 55 ASP H 0.000 . 2.700 2.293 2.293 2.293 . 0 0 "[ ]" 1
575 1 54 TYR HA 1 60 SER HA 0.000 . 5.000 2.361 2.361 2.361 . 0 0 "[ ]" 1
576 1 54 TYR HA 1 60 SER QB 0.000 . 6.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
577 1 54 TYR QB 1 55 ASP H 0.000 . 6.000 3.755 3.755 3.755 . 0 0 "[ ]" 1
578 1 54 TYR QB 1 80 SER H 0.000 . 3.700 2.914 2.914 2.914 . 0 0 "[ ]" 1
579 1 54 TYR H 1 54 TYR QD 0.000 . 5.500 1.858 1.858 1.858 . 0 0 "[ ]" 1
580 1 54 TYR QD 1 55 ASP H 0.000 . 7.000 4.727 4.727 4.727 . 0 0 "[ ]" 1
581 1 54 TYR QD 1 60 SER HA 0.000 . 7.000 3.332 3.332 3.332 . 0 0 "[ ]" 1
582 1 54 TYR QD 1 60 SER QB 0.000 . 6.500 3.113 3.113 3.113 . 0 0 "[ ]" 1
583 1 54 TYR QD 1 80 SER HB3 0.000 . 7.000 4.712 4.712 4.712 . 0 0 "[ ]" 1
584 1 54 TYR QD 1 80 SER HB2 0.000 . 7.000 3.797 3.797 3.797 . 0 0 "[ ]" 1
585 1 54 TYR QD 1 81 ILE HA 0.000 . 7.000 4.005 4.005 4.005 . 0 0 "[ ]" 1
586 1 54 TYR H 1 54 TYR QE 0.000 . 5.500 3.908 3.908 3.908 . 0 0 "[ ]" 1
587 1 54 TYR QE 1 55 ASP H 0.000 . 7.000 6.496 6.496 6.496 . 0 0 "[ ]" 1
588 1 54 TYR QE 1 60 SER QB 0.000 . 6.500 2.347 2.347 2.347 . 0 0 "[ ]" 1
589 1 54 TYR QE 1 82 GLU H 0.000 . 7.000 5.175 5.175 5.175 . 0 0 "[ ]" 1
590 1 54 TYR H 1 78 VAL MG1 0.000 . 5.000 3.301 3.301 3.301 . 0 0 "[ ]" 1
591 1 54 TYR H 1 78 VAL MG2 0.000 . 6.500 5.353 5.353 5.353 . 0 0 "[ ]" 1
592 1 54 TYR H 1 80 SER H 0.000 . 3.500 3.419 3.419 3.419 . 0 0 "[ ]" 1
593 1 55 ASP HA 1 56 ALA H 0.000 . 2.700 2.555 2.555 2.555 . 0 0 "[ ]" 1
594 1 55 ASP HA 1 57 ASN H 0.000 . 5.000 4.217 4.217 4.217 . 0 0 "[ ]" 1
595 1 55 ASP HA 1 77 LYS QB 0.000 . 6.000 4.623 4.623 4.623 . 0 0 "[ ]" 1
596 1 55 ASP HA 1 78 VAL HA 0.000 . 2.700 1.849 1.849 1.849 . 0 0 "[ ]" 1
597 1 55 ASP HA 1 78 VAL MG1 0.000 . 6.500 3.137 3.137 3.137 . 0 0 "[ ]" 1
598 1 55 ASP HA 1 78 VAL MG2 0.000 . 5.000 2.326 2.326 2.326 . 0 0 "[ ]" 1
599 1 55 ASP HA 1 78 VAL H 0.000 . 5.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
600 1 55 ASP HA 1 79 ASN H 0.000 . 3.500 3.521 3.521 3.521 0.021 1 0 "[ ]" 1
601 1 55 ASP HA 1 80 SER H 0.000 . 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1
602 1 55 ASP QB 1 56 ALA H 0.000 . 3.700 2.868 2.868 2.868 . 0 0 "[ ]" 1
603 1 55 ASP QB 1 57 ASN H 0.000 . 6.000 2.465 2.465 2.465 . 0 0 "[ ]" 1
604 1 55 ASP QB 1 78 VAL HA 0.000 . 6.000 4.096 4.096 4.096 . 0 0 "[ ]" 1
605 1 55 ASP H 1 58 GLY QA 0.000 . 6.000 4.042 4.042 4.042 . 0 0 "[ ]" 1
606 1 55 ASP H 1 58 GLY H 0.000 . 5.000 4.318 4.318 4.318 . 0 0 "[ ]" 1
607 1 55 ASP H 1 60 SER HA 0.000 . 5.000 4.074 4.074 4.074 . 0 0 "[ ]" 1
608 1 55 ASP H 1 60 SER QB 0.000 . 6.000 5.429 5.429 5.429 . 0 0 "[ ]" 1
609 1 55 ASP H 1 78 VAL HA 0.000 . 5.000 4.110 4.110 4.110 . 0 0 "[ ]" 1
610 1 55 ASP H 1 78 VAL MG1 0.000 . 6.500 4.115 4.115 4.115 . 0 0 "[ ]" 1
611 1 55 ASP H 1 78 VAL MG2 0.000 . 6.500 4.418 4.418 4.418 . 0 0 "[ ]" 1
612 1 56 ALA HA 1 57 ASN H 0.000 . 3.500 3.521 3.521 3.521 0.021 1 0 "[ ]" 1
613 1 56 ALA HA 1 58 GLY H 0.000 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
614 1 56 ALA HA 1 77 LYS HA 0.000 . 5.000 4.553 4.553 4.553 . 0 0 "[ ]" 1
615 1 56 ALA HA 1 79 ASN QD 0.000 . 4.500 2.554 2.554 2.554 . 0 0 "[ ]" 1
616 1 56 ALA MB 1 57 ASN H 0.000 . 5.000 2.755 2.755 2.755 . 0 0 "[ ]" 1
617 1 56 ALA MB 1 58 GLY H 0.000 . 6.500 4.212 4.212 4.212 . 0 0 "[ ]" 1
618 1 56 ALA MB 1 79 ASN QD 0.000 . 7.500 3.977 3.977 3.977 . 0 0 "[ ]" 1
619 1 56 ALA H 1 57 ASN QB 0.000 . 6.000 4.829 4.829 4.829 . 0 0 "[ ]" 1
620 1 56 ALA H 1 57 ASN H 0.000 . 3.500 3.008 3.008 3.008 . 0 0 "[ ]" 1
621 1 56 ALA H 1 76 PRO QB 0.000 . 6.000 5.486 5.486 5.486 . 0 0 "[ ]" 1
622 1 56 ALA H 1 78 VAL HA 0.000 . 3.500 3.578 3.578 3.578 0.078 1 0 "[ ]" 1
623 1 56 ALA H 1 78 VAL H 0.000 . 5.000 3.920 3.920 3.920 . 0 0 "[ ]" 1
624 1 57 ASN HA 1 58 GLY H 0.000 . 3.500 3.135 3.135 3.135 . 0 0 "[ ]" 1
625 1 57 ASN H 1 57 ASN QB 0.000 . 3.300 2.149 2.149 2.149 . 0 0 "[ ]" 1
626 1 57 ASN QB 1 58 GLY H 0.000 . 6.000 3.603 3.603 3.603 . 0 0 "[ ]" 1
627 1 57 ASN QB 1 59 ASP HA 0.000 . 3.700 3.607 3.607 3.607 . 0 0 "[ ]" 1
628 1 57 ASN QB 1 59 ASP H 0.000 . 4.500 2.804 2.804 2.804 . 0 0 "[ ]" 1
629 1 57 ASN QD 1 59 ASP H 0.000 . 6.000 4.745 4.745 4.745 . 0 0 "[ ]" 1
630 1 57 ASN H 1 58 GLY QA 0.000 . 6.000 4.477 4.477 4.477 . 0 0 "[ ]" 1
631 1 57 ASN H 1 58 GLY H 0.000 . 2.700 2.772 2.772 2.772 0.072 1 0 "[ ]" 1
632 1 57 ASN H 1 59 ASP H 0.000 . 3.500 3.019 3.019 3.019 . 0 0 "[ ]" 1
633 1 58 GLY QA 1 59 ASP H 0.000 . 4.500 2.758 2.758 2.758 . 0 0 "[ ]" 1
634 1 58 GLY H 1 59 ASP H 0.000 . 2.700 2.512 2.512 2.512 . 0 0 "[ ]" 1
635 1 58 GLY H 1 75 PRO QB 0.000 . 6.000 5.205 5.205 5.205 . 0 0 "[ ]" 1
636 1 58 GLY H 1 79 ASN QB 0.000 . 6.000 4.812 4.812 4.812 . 0 0 "[ ]" 1
637 1 59 ASP HA 1 60 SER H 0.000 . 2.700 2.409 2.409 2.409 . 0 0 "[ ]" 1
638 1 59 ASP H 1 59 ASP QB 0.000 . 3.300 1.944 1.944 1.944 . 0 0 "[ ]" 1
639 1 59 ASP QB 1 60 SER HA 0.000 . 6.000 4.749 4.749 4.749 . 0 0 "[ ]" 1
640 1 59 ASP QB 1 60 SER H 0.000 . 4.500 3.961 3.961 3.961 . 0 0 "[ ]" 1
641 1 59 ASP H 1 60 SER QB 0.000 . 6.000 5.516 5.516 5.516 . 0 0 "[ ]" 1
642 1 59 ASP H 1 61 VAL H 0.000 . 5.000 5.144 5.144 5.144 0.144 1 0 "[ ]" 1
643 1 60 SER HA 1 61 VAL HA 0.000 . 5.000 4.609 4.609 4.609 . 0 0 "[ ]" 1
644 1 60 SER HA 1 61 VAL MG2 0.000 . 6.500 4.283 4.283 4.283 . 0 0 "[ ]" 1
645 1 60 SER HA 1 61 VAL H 0.000 . 2.700 2.364 2.364 2.364 . 0 0 "[ ]" 1
646 1 60 SER QB 1 61 VAL H 0.000 . 4.500 4.036 4.036 4.036 . 0 0 "[ ]" 1
647 1 60 SER H 1 61 VAL MG2 0.000 . 6.500 4.659 4.659 4.659 . 0 0 "[ ]" 1
648 1 61 VAL HA 1 62 ARG H 0.000 . 2.700 2.248 2.248 2.248 . 0 0 "[ ]" 1
649 1 61 VAL HA 1 63 VAL H 0.000 . 5.000 5.139 5.139 5.139 0.139 1 0 "[ ]" 1
650 1 61 VAL H 1 61 VAL HB 0.000 . 3.500 2.285 2.285 2.285 . 0 0 "[ ]" 1
651 1 61 VAL MG1 1 62 ARG H 0.000 . 4.200 3.473 3.473 3.473 . 0 0 "[ ]" 1
652 1 61 VAL MG1 1 63 VAL MG2 0.000 . 6.500 2.124 2.124 2.124 . 0 0 "[ ]" 1
653 1 61 VAL MG1 1 63 VAL H 0.000 . 6.500 3.257 3.257 3.257 . 0 0 "[ ]" 1
654 1 62 ARG HA 1 63 VAL H 0.000 . 2.700 2.307 2.307 2.307 . 0 0 "[ ]" 1
655 1 62 ARG H 1 62 ARG QB 0.000 . 3.300 2.153 2.153 2.153 . 0 0 "[ ]" 1
656 1 62 ARG QB 1 63 VAL H 0.000 . 4.500 4.042 4.042 4.042 . 0 0 "[ ]" 1
657 1 62 ARG QD 1 63 VAL H 0.000 . 6.000 4.182 4.182 4.182 . 0 0 "[ ]" 1
658 1 62 ARG QG 1 63 VAL H 0.000 . 4.500 3.465 3.465 3.465 . 0 0 "[ ]" 1
659 1 63 VAL HA 1 64 ASP H 0.000 . 2.700 2.371 2.371 2.371 . 0 0 "[ ]" 1
660 1 63 VAL H 1 63 VAL HB 0.000 . 3.500 2.210 2.210 2.210 . 0 0 "[ ]" 1
661 1 63 VAL HB 1 64 ASP H 0.000 . 5.000 4.120 4.120 4.120 . 0 0 "[ ]" 1
662 1 63 VAL MG1 1 64 ASP H 0.000 . 5.000 2.253 2.253 2.253 . 0 0 "[ ]" 1
663 1 63 VAL MG1 1 65 ARG QB 0.000 . 7.500 4.598 4.598 4.598 . 0 0 "[ ]" 1
664 1 63 VAL MG1 1 67 HIS QB 0.000 . 6.000 1.590 1.590 1.590 . 0 0 "[ ]" 1
665 1 63 VAL MG2 1 64 ASP H 0.000 . 6.500 3.808 3.808 3.808 . 0 0 "[ ]" 1
666 1 63 VAL H 1 64 ASP HA 0.000 . 5.000 5.126 5.126 5.126 0.126 1 0 "[ ]" 1
667 1 63 VAL H 1 64 ASP H 0.000 . 5.000 4.631 4.631 4.631 . 0 0 "[ ]" 1
668 1 64 ASP HA 1 65 ARG H 0.000 . 2.700 2.373 2.373 2.373 . 0 0 "[ ]" 1
669 1 64 ASP QB 1 65 ARG H 0.000 . 4.500 3.888 3.888 3.888 . 0 0 "[ ]" 1
670 1 64 ASP H 1 65 ARG QD 0.000 . 6.000 5.219 5.219 5.219 . 0 0 "[ ]" 1
671 1 64 ASP H 1 65 ARG H 0.000 . 3.500 3.681 3.681 3.681 0.181 1 0 "[ ]" 1
672 1 65 ARG HA 1 66 TRP H 0.000 . 3.500 2.553 2.553 2.553 . 0 0 "[ ]" 1
673 1 65 ARG HA 1 67 HIS H 0.000 . 5.000 3.917 3.917 3.917 . 0 0 "[ ]" 1
674 1 65 ARG QB 1 66 TRP H 0.000 . 6.000 2.245 2.245 2.245 . 0 0 "[ ]" 1
675 1 65 ARG QD 1 66 TRP HE1 0.000 . 6.000 5.522 5.522 5.522 . 0 0 "[ ]" 1
676 1 65 ARG HD3 1 66 TRP HZ3 0.000 . 5.000 3.232 3.232 3.232 . 0 0 "[ ]" 1
677 1 65 ARG HD2 1 66 TRP HZ3 0.000 . 5.000 4.324 4.324 4.324 . 0 0 "[ ]" 1
678 1 65 ARG H 1 65 ARG QG 0.000 . 3.700 2.944 2.944 2.944 . 0 0 "[ ]" 1
679 1 65 ARG QG 1 66 TRP H 0.000 . 6.000 4.086 4.086 4.086 . 0 0 "[ ]" 1
680 1 65 ARG HG3 1 66 TRP HZ3 0.000 . 5.000 4.317 4.317 4.317 . 0 0 "[ ]" 1
681 1 65 ARG HG2 1 66 TRP HZ3 0.000 . 5.000 2.783 2.783 2.783 . 0 0 "[ ]" 1
682 1 66 TRP HA 1 67 HIS H 0.000 . 3.500 2.647 2.647 2.647 . 0 0 "[ ]" 1
683 1 66 TRP QB 1 66 TRP HZ3 0.000 . 6.000 4.889 4.889 4.889 . 0 0 "[ ]" 1
684 1 66 TRP H 1 66 TRP HZ3 0.000 . 5.000 4.259 4.259 4.259 . 0 0 "[ ]" 1
685 1 66 TRP H 1 67 HIS H 0.000 . 5.000 3.258 3.258 3.258 . 0 0 "[ ]" 1
686 1 67 HIS HA 1 68 ASP H 0.000 . 2.700 2.229 2.229 2.229 . 0 0 "[ ]" 1
687 1 67 HIS QB 1 68 ASP H 0.000 . 4.500 3.395 3.395 3.395 . 0 0 "[ ]" 1
688 1 67 HIS QB 1 69 ILE H 0.000 . 6.000 4.425 4.425 4.425 . 0 0 "[ ]" 1
689 1 68 ASP HA 1 69 ILE H 0.000 . 2.700 2.250 2.250 2.250 . 0 0 "[ ]" 1
690 1 68 ASP QB 1 69 ILE H 0.000 . 6.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
691 1 68 ASP H 1 69 ILE H 0.000 . 5.000 4.201 4.201 4.201 . 0 0 "[ ]" 1
692 1 69 ILE HA 1 69 ILE HB 0.000 . 2.700 2.772 2.772 2.772 0.072 1 0 "[ ]" 1
693 1 69 ILE HA 1 69 ILE MG 0.000 . 3.500 3.021 3.021 3.021 . 0 0 "[ ]" 1
694 1 69 ILE HA 1 70 THR MG 0.000 . 6.500 5.289 5.289 5.289 . 0 0 "[ ]" 1
695 1 69 ILE HA 1 70 THR H 0.000 . 2.700 2.400 2.400 2.400 . 0 0 "[ ]" 1
696 1 69 ILE H 1 69 ILE HB 0.000 . 3.500 2.399 2.399 2.399 . 0 0 "[ ]" 1
697 1 69 ILE HB 1 70 THR H 0.000 . 5.000 4.253 4.253 4.253 . 0 0 "[ ]" 1
698 1 69 ILE HB 1 71 TYR QE 0.000 . 7.000 5.852 5.852 5.852 . 0 0 "[ ]" 1
699 1 69 ILE H 1 69 ILE MD 0.000 . 5.000 4.149 4.149 4.149 . 0 0 "[ ]" 1
700 1 69 ILE MD 1 71 TYR QE 0.000 . 6.200 4.281 4.281 4.281 . 0 0 "[ ]" 1
701 1 69 ILE H 1 69 ILE QG 0.000 . 4.500 3.968 3.968 3.968 . 0 0 "[ ]" 1
702 1 69 ILE QG 1 70 THR H 0.000 . 6.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
703 1 69 ILE HG13 1 71 TYR QE 0.000 . 7.000 5.285 5.285 5.285 . 0 0 "[ ]" 1
704 1 69 ILE HG12 1 71 TYR QE 0.000 . 7.000 6.543 6.543 6.543 . 0 0 "[ ]" 1
705 1 69 ILE H 1 69 ILE MG 0.000 . 3.500 2.777 2.777 2.777 . 0 0 "[ ]" 1
706 1 69 ILE MG 1 70 THR H 0.000 . 3.500 2.565 2.565 2.565 . 0 0 "[ ]" 1
707 1 69 ILE MG 1 71 TYR QE 0.000 . 4.700 3.147 3.147 3.147 . 0 0 "[ ]" 1
708 1 69 ILE H 1 70 THR HA 0.000 . 5.000 4.934 4.934 4.934 . 0 0 "[ ]" 1
709 1 69 ILE H 1 70 THR H 0.000 . 5.000 4.535 4.535 4.535 . 0 0 "[ ]" 1
710 1 70 THR HA 1 71 TYR QB 0.000 . 6.000 4.107 4.107 4.107 . 0 0 "[ ]" 1
711 1 70 THR HA 1 71 TYR QD 0.000 . 7.000 3.418 3.418 3.418 . 0 0 "[ ]" 1
712 1 70 THR HA 1 71 TYR H 0.000 . 2.700 2.732 2.732 2.732 0.032 1 0 "[ ]" 1
713 1 70 THR HB 1 71 TYR H 0.000 . 3.500 2.757 2.757 2.757 . 0 0 "[ ]" 1
714 1 70 THR HB 1 72 PRO QD 0.000 . 4.500 1.816 1.816 1.816 . 0 0 "[ ]" 1
715 1 70 THR HB 1 72 PRO QG 0.000 . 6.000 2.912 2.912 2.912 . 0 0 "[ ]" 1
716 1 70 THR MG 1 71 TYR H 0.000 . 5.000 1.730 1.730 1.730 . 0 0 "[ ]" 1
717 1 70 THR MG 1 72 PRO HA 0.000 . 6.500 4.000 4.000 4.000 . 0 0 "[ ]" 1
718 1 70 THR H 1 71 TYR HA 0.000 . 5.000 4.765 4.765 4.765 . 0 0 "[ ]" 1
719 1 71 TYR HA 1 72 PRO QD 0.000 . 3.700 2.495 2.495 2.495 . 0 0 "[ ]" 1
720 1 71 TYR HA 1 72 PRO QG 0.000 . 6.000 4.327 4.327 4.327 . 0 0 "[ ]" 1
721 1 71 TYR H 1 71 TYR QD 0.000 . 5.500 3.489 3.489 3.489 . 0 0 "[ ]" 1
722 1 71 TYR QE 1 72 PRO HD3 0.000 . 7.000 6.524 6.524 6.524 . 0 0 "[ ]" 1
723 1 71 TYR QE 1 75 PRO QG 0.000 . 8.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
724 1 71 TYR H 1 72 PRO QD 0.000 . 6.000 1.999 1.999 1.999 . 0 0 "[ ]" 1
725 1 72 PRO HA 1 73 ASN H 0.000 . 5.000 3.333 3.333 3.333 . 0 0 "[ ]" 1
726 1 72 PRO QB 1 73 ASN H 0.000 . 6.000 3.703 3.703 3.703 . 0 0 "[ ]" 1
727 1 72 PRO QG 1 73 ASN H 0.000 . 4.500 3.268 3.268 3.268 . 0 0 "[ ]" 1
728 1 73 ASN HA 1 74 ARG H 0.000 . 3.500 3.568 3.568 3.568 0.068 1 0 "[ ]" 1
729 1 73 ASN QD 1 74 ARG H 0.000 . 6.000 4.888 4.888 4.888 . 0 0 "[ ]" 1
730 1 73 ASN H 1 74 ARG HA 0.000 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
731 1 73 ASN H 1 74 ARG QB 0.000 . 6.000 3.426 3.426 3.426 . 0 0 "[ ]" 1
732 1 73 ASN H 1 74 ARG H 0.000 . 5.000 2.094 2.094 2.094 . 0 0 "[ ]" 1
733 1 74 ARG HA 1 75 PRO QD 0.000 . 3.700 2.414 2.414 2.414 . 0 0 "[ ]" 1
734 1 74 ARG HA 1 75 PRO QG 0.000 . 6.000 4.330 4.330 4.330 . 0 0 "[ ]" 1
735 1 75 PRO HA 1 76 PRO QD 0.000 . 3.700 1.924 1.924 1.924 . 0 0 "[ ]" 1
736 1 75 PRO HA 1 76 PRO QG 0.000 . 6.000 3.847 3.847 3.847 . 0 0 "[ ]" 1
737 1 76 PRO HA 1 77 LYS H 0.000 . 2.700 2.273 2.273 2.273 . 0 0 "[ ]" 1
738 1 76 PRO HA 1 78 VAL MG2 0.000 . 6.500 4.007 4.007 4.007 . 0 0 "[ ]" 1
739 1 77 LYS HA 1 78 VAL H 0.000 . 2.700 2.613 2.613 2.613 . 0 0 "[ ]" 1
740 1 77 LYS H 1 77 LYS QB 0.000 . 3.300 2.968 2.968 2.968 . 0 0 "[ ]" 1
741 1 77 LYS QB 1 78 VAL H 0.000 . 6.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
742 1 77 LYS QG 1 78 VAL H 0.000 . 4.500 4.128 4.128 4.128 . 0 0 "[ ]" 1
743 1 78 VAL HA 1 79 ASN H 0.000 . 2.700 2.199 2.199 2.199 . 0 0 "[ ]" 1
744 1 78 VAL HA 1 80 SER H 0.000 . 3.500 3.537 3.537 3.537 0.037 1 0 "[ ]" 1
745 1 78 VAL H 1 78 VAL HB 0.000 . 2.700 2.550 2.550 2.550 . 0 0 "[ ]" 1
746 1 78 VAL HB 1 79 ASN H 0.000 . 5.000 4.247 4.247 4.247 . 0 0 "[ ]" 1
747 1 78 VAL MG1 1 79 ASN H 0.000 . 5.000 2.949 2.949 2.949 . 0 0 "[ ]" 1
748 1 78 VAL MG1 1 80 SER HA 0.000 . 5.000 3.386 3.386 3.386 . 0 0 "[ ]" 1
749 1 78 VAL MG1 1 80 SER H 0.000 . 4.200 2.082 2.082 2.082 . 0 0 "[ ]" 1
750 1 78 VAL MG2 1 79 ASN H 0.000 . 6.500 4.190 4.190 4.190 . 0 0 "[ ]" 1
751 1 78 VAL MG2 1 80 SER H 0.000 . 6.500 4.587 4.587 4.587 . 0 0 "[ ]" 1
752 1 78 VAL H 1 79 ASN QD 0.000 . 6.000 4.364 4.364 4.364 . 0 0 "[ ]" 1
753 1 79 ASN HA 1 80 SER H 0.000 . 3.500 3.446 3.446 3.446 . 0 0 "[ ]" 1
754 1 79 ASN QB 1 80 SER H 0.000 . 4.500 3.027 3.027 3.027 . 0 0 "[ ]" 1
755 1 79 ASN QD 1 80 SER H 0.000 . 6.000 4.212 4.212 4.212 . 0 0 "[ ]" 1
756 1 79 ASN H 1 80 SER QB 0.000 . 6.000 5.095 5.095 5.095 . 0 0 "[ ]" 1
757 1 79 ASN H 1 80 SER H 0.000 . 2.700 2.374 2.374 2.374 . 0 0 "[ ]" 1
758 1 80 SER HA 1 81 ILE H 0.000 . 2.700 2.483 2.483 2.483 . 0 0 "[ ]" 1
759 1 80 SER QB 1 81 ILE H 0.000 . 4.500 2.427 2.427 2.427 . 0 0 "[ ]" 1
760 1 80 SER H 1 81 ILE H 0.000 . 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 1
761 1 81 ILE HA 1 82 GLU H 0.000 . 2.700 2.472 2.472 2.472 . 0 0 "[ ]" 1
762 1 81 ILE HA 1 83 ILE H 0.000 . 5.000 5.272 5.272 5.272 0.272 1 0 "[ ]" 1
763 1 81 ILE H 1 81 ILE HB 0.000 . 3.500 2.199 2.199 2.199 . 0 0 "[ ]" 1
764 1 81 ILE HB 1 82 GLU H 0.000 . 3.500 3.726 3.726 3.726 0.226 1 0 "[ ]" 1
765 1 81 ILE MD 1 82 GLU H 0.000 . 6.500 4.238 4.238 4.238 . 0 0 "[ ]" 1
766 1 81 ILE MD 1 83 ILE MD 0.000 . 6.500 4.145 4.145 4.145 . 0 0 "[ ]" 1
767 1 81 ILE QG 1 82 GLU H 0.000 . 6.000 3.200 3.200 3.200 . 0 0 "[ ]" 1
768 1 81 ILE MG 1 82 GLU HA 0.000 . 3.500 2.698 2.698 2.698 . 0 0 "[ ]" 1
769 1 81 ILE MG 1 82 GLU H 0.000 . 3.500 1.621 1.621 1.621 . 0 0 "[ ]" 1
770 1 81 ILE H 1 82 GLU HA 0.000 . 5.000 5.058 5.058 5.058 0.058 1 0 "[ ]" 1
771 1 81 ILE H 1 82 GLU H 0.000 . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1
772 1 82 GLU HA 1 83 ILE H 0.000 . 2.700 2.429 2.429 2.429 . 0 0 "[ ]" 1
773 1 82 GLU QB 1 83 ILE H 0.000 . 4.500 4.020 4.020 4.020 . 0 0 "[ ]" 1
774 1 82 GLU QB 1 84 LEU MD2 0.000 . 7.500 5.341 5.341 5.341 . 0 0 "[ ]" 1
775 1 83 ILE HA 1 83 ILE MG 0.000 . 3.500 2.674 2.674 2.674 . 0 0 "[ ]" 1
776 1 83 ILE HA 1 84 LEU H 0.000 . 2.700 2.321 2.321 2.321 . 0 0 "[ ]" 1
777 1 83 ILE H 1 83 ILE HB 0.000 . 2.700 2.101 2.101 2.101 . 0 0 "[ ]" 1
778 1 83 ILE HB 1 84 LEU H 0.000 . 5.000 4.227 4.227 4.227 . 0 0 "[ ]" 1
779 1 83 ILE H 1 83 ILE MD 0.000 . 5.000 3.656 3.656 3.656 . 0 0 "[ ]" 1
780 1 83 ILE MG 1 84 LEU H 0.000 . 3.500 2.415 2.415 2.415 . 0 0 "[ ]" 1
781 1 83 ILE H 1 84 LEU HA 0.000 . 5.000 5.277 5.277 5.277 0.277 1 0 "[ ]" 1
782 1 84 LEU H 1 84 LEU QB 0.000 . 3.300 3.237 3.237 3.237 . 0 0 "[ ]" 1
783 1 84 LEU H 1 84 LEU QD 0.000 . 3.500 1.571 1.571 1.571 . 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 3
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.376
_Distance_constraint_stats_list.Viol_max 0.376
_Distance_constraint_stats_list.Viol_rms 0.2452
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1255
_Distance_constraint_stats_list.Viol_average_violations_only 0.3764
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 CYS 0.376 0.376 1 0 "[ ]"
1 27 CYS 0.376 0.376 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 CYS SG 1 27 CYS SG 2.000 . 2.100 2.476 2.476 2.476 0.376 1 0 "[ ]" 2
2 1 6 CYS CB 1 27 CYS SG 3.000 2.500 3.500 3.214 3.214 3.214 . 0 0 "[ ]" 2
3 1 6 CYS SG 1 27 CYS CB 3.000 2.500 3.500 2.998 2.998 2.998 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 60
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 0.468
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0390
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ASP 0.038 0.038 1 0 "[ ]"
1 4 VAL 0.021 0.021 1 0 "[ ]"
1 13 LEU 0.022 0.022 1 0 "[ ]"
1 14 LYS 0.000 0.000 . 0 "[ ]"
1 15 ILE 0.000 0.000 . 0 "[ ]"
1 16 TRP 0.128 0.128 1 0 "[ ]"
1 17 SER 0.000 0.000 . 0 "[ ]"
1 24 SER 0.000 0.000 . 0 "[ ]"
1 26 ASP 0.000 0.000 . 0 "[ ]"
1 27 CYS 0.021 0.021 1 0 "[ ]"
1 28 TYR 0.022 0.022 1 0 "[ ]"
1 29 ALA 0.038 0.038 1 0 "[ ]"
1 32 GLY 0.000 0.000 . 0 "[ ]"
1 34 ILE 0.000 0.000 . 0 "[ ]"
1 36 PHE 0.016 0.016 1 0 "[ ]"
1 43 LYS 0.128 0.128 1 0 "[ ]"
1 44 ILE 0.032 0.032 1 0 "[ ]"
1 45 SER 0.000 0.000 . 0 "[ ]"
1 46 THR 0.048 0.048 1 0 "[ ]"
1 50 ASP 0.000 0.000 . 0 "[ ]"
1 51 LEU 0.082 0.082 1 0 "[ ]"
1 52 ILE 0.008 0.008 1 0 "[ ]"
1 53 TYR 0.000 0.000 . 0 "[ ]"
1 54 TYR 0.008 0.008 1 0 "[ ]"
1 55 ASP 0.065 0.055 1 0 "[ ]"
1 59 ASP 0.065 0.055 1 0 "[ ]"
1 61 VAL 0.000 0.000 . 0 "[ ]"
1 63 VAL 0.082 0.082 1 0 "[ ]"
1 67 HIS 0.048 0.048 1 0 "[ ]"
1 69 ILE 0.032 0.032 1 0 "[ ]"
1 79 ASN 0.016 0.016 1 0 "[ ]"
1 80 SER 0.008 0.008 1 0 "[ ]"
1 81 ILE 0.000 0.000 . 0 "[ ]"
1 82 GLU 0.008 0.008 1 0 "[ ]"
1 83 ILE 0.000 0.000 . 0 "[ ]"
1 84 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 ASP N 1 29 ALA O 0.000 . 3.300 2.447 2.447 2.447 . 0 0 "[ ]" 3
2 1 2 ASP H 1 29 ALA O 0.000 . 2.300 2.338 2.338 2.338 0.038 1 0 "[ ]" 3
3 1 4 VAL N 1 27 CYS O 0.000 . 3.300 3.256 3.256 3.256 . 0 0 "[ ]" 3
4 1 4 VAL H 1 27 CYS O 0.000 . 2.300 2.321 2.321 2.321 0.021 1 0 "[ ]" 3
5 1 14 LYS N 1 45 SER O 0.000 . 3.300 3.123 3.123 3.123 . 0 0 "[ ]" 3
6 1 14 LYS H 1 45 SER O 0.000 . 2.300 2.159 2.159 2.159 . 0 0 "[ ]" 3
7 1 15 ILE N 1 26 ASP O 0.000 . 3.300 2.601 2.601 2.601 . 0 0 "[ ]" 3
8 1 15 ILE H 1 26 ASP O 0.000 . 2.300 1.648 1.648 1.648 . 0 0 "[ ]" 3
9 1 16 TRP N 1 43 LYS O 0.000 . 3.300 2.343 2.343 2.343 . 0 0 "[ ]" 3
10 1 16 TRP H 1 43 LYS O 0.000 . 2.300 1.446 1.446 1.446 . 0 0 "[ ]" 3
11 1 17 SER N 1 24 SER O 0.000 . 3.300 2.710 2.710 2.710 . 0 0 "[ ]" 3
12 1 17 SER H 1 24 SER O 0.000 . 2.300 1.793 1.793 1.793 . 0 0 "[ ]" 3
13 1 17 SER O 1 24 SER N 0.000 . 3.300 2.888 2.888 2.888 . 0 0 "[ ]" 3
14 1 17 SER O 1 24 SER H 0.000 . 2.300 2.153 2.153 2.153 . 0 0 "[ ]" 3
15 1 15 ILE O 1 26 ASP N 0.000 . 3.300 2.414 2.414 2.414 . 0 0 "[ ]" 3
16 1 15 ILE O 1 26 ASP H 0.000 . 2.300 1.663 1.663 1.663 . 0 0 "[ ]" 3
17 1 13 LEU O 1 28 TYR N 0.000 . 3.300 3.038 3.038 3.038 . 0 0 "[ ]" 3
18 1 13 LEU O 1 28 TYR H 0.000 . 2.300 2.322 2.322 2.322 0.022 1 0 "[ ]" 3
19 1 2 ASP O 1 29 ALA N 0.000 . 3.300 2.576 2.576 2.576 . 0 0 "[ ]" 3
20 1 2 ASP O 1 29 ALA H 0.000 . 2.300 1.866 1.866 1.866 . 0 0 "[ ]" 3
21 1 32 GLY N 1 83 ILE O 0.000 . 3.300 2.445 2.445 2.445 . 0 0 "[ ]" 3
22 1 32 GLY H 1 83 ILE O 0.000 . 2.300 1.723 1.723 1.723 . 0 0 "[ ]" 3
23 1 34 ILE N 1 81 ILE O 0.000 . 3.300 3.040 3.040 3.040 . 0 0 "[ ]" 3
24 1 34 ILE H 1 81 ILE O 0.000 . 2.300 2.291 2.291 2.291 . 0 0 "[ ]" 3
25 1 36 PHE N 1 79 ASN O 0.000 . 3.300 3.294 3.294 3.294 . 0 0 "[ ]" 3
26 1 36 PHE H 1 79 ASN O 0.000 . 2.300 2.316 2.316 2.316 0.016 1 0 "[ ]" 3
27 1 16 TRP O 1 43 LYS N 0.000 . 3.300 3.088 3.088 3.088 . 0 0 "[ ]" 3
28 1 16 TRP O 1 43 LYS H 0.000 . 2.300 2.428 2.428 2.428 0.128 1 0 "[ ]" 3
29 1 44 ILE N 1 69 ILE O 0.000 . 3.300 2.462 2.462 2.462 . 0 0 "[ ]" 3
30 1 44 ILE H 1 69 ILE O 0.000 . 2.300 1.920 1.920 1.920 . 0 0 "[ ]" 3
31 1 14 LYS O 1 45 SER N 0.000 . 3.300 2.374 2.374 2.374 . 0 0 "[ ]" 3
32 1 14 LYS O 1 45 SER H 0.000 . 2.300 1.433 1.433 1.433 . 0 0 "[ ]" 3
33 1 46 THR N 1 67 HIS O 0.000 . 3.300 2.986 2.986 2.986 . 0 0 "[ ]" 3
34 1 46 THR H 1 67 HIS O 0.000 . 2.300 2.198 2.198 2.198 . 0 0 "[ ]" 3
35 1 51 LEU N 1 63 VAL O 0.000 . 3.300 2.671 2.671 2.671 . 0 0 "[ ]" 3
36 1 51 LEU H 1 63 VAL O 0.000 . 2.300 2.382 2.382 2.382 0.082 1 0 "[ ]" 3
37 1 52 ILE N 1 82 GLU O 0.000 . 3.300 2.957 2.957 2.957 . 0 0 "[ ]" 3
38 1 52 ILE H 1 82 GLU O 0.000 . 2.300 2.308 2.308 2.308 0.008 1 0 "[ ]" 3
39 1 53 TYR N 1 61 VAL O 0.000 . 3.300 2.901 2.901 2.901 . 0 0 "[ ]" 3
40 1 53 TYR H 1 61 VAL O 0.000 . 2.300 2.030 2.030 2.030 . 0 0 "[ ]" 3
41 1 54 TYR N 1 80 SER O 0.000 . 3.300 2.992 2.992 2.992 . 0 0 "[ ]" 3
42 1 54 TYR H 1 80 SER O 0.000 . 2.300 2.308 2.308 2.308 0.008 1 0 "[ ]" 3
43 1 55 ASP N 1 59 ASP O 0.000 . 3.300 3.310 3.310 3.310 0.010 1 0 "[ ]" 3
44 1 55 ASP H 1 59 ASP O 0.000 . 2.300 2.355 2.355 2.355 0.055 1 0 "[ ]" 3
45 1 53 TYR O 1 61 VAL N 0.000 . 3.300 3.081 3.081 3.081 . 0 0 "[ ]" 3
46 1 53 TYR O 1 61 VAL H 0.000 . 2.300 2.130 2.130 2.130 . 0 0 "[ ]" 3
47 1 51 LEU O 1 63 VAL N 0.000 . 3.300 2.353 2.353 2.353 . 0 0 "[ ]" 3
48 1 51 LEU O 1 63 VAL H 0.000 . 2.300 1.508 1.508 1.508 . 0 0 "[ ]" 3
49 1 46 THR O 1 67 HIS N 0.000 . 3.300 3.146 3.146 3.146 . 0 0 "[ ]" 3
50 1 46 THR O 1 67 HIS H 0.000 . 2.300 2.348 2.348 2.348 0.048 1 0 "[ ]" 3
51 1 44 ILE O 1 69 ILE N 0.000 . 3.300 3.033 3.033 3.033 . 0 0 "[ ]" 3
52 1 44 ILE O 1 69 ILE H 0.000 . 2.300 2.332 2.332 2.332 0.032 1 0 "[ ]" 3
53 1 34 ILE O 1 81 ILE N 0.000 . 3.300 2.980 2.980 2.980 . 0 0 "[ ]" 3
54 1 34 ILE O 1 81 ILE H 0.000 . 2.300 2.048 2.048 2.048 . 0 0 "[ ]" 3
55 1 52 ILE O 1 82 GLU N 0.000 . 3.300 2.471 2.471 2.471 . 0 0 "[ ]" 3
56 1 52 ILE O 1 82 GLU H 0.000 . 2.300 2.195 2.195 2.195 . 0 0 "[ ]" 3
57 1 32 GLY O 1 83 ILE N 0.000 . 3.300 2.719 2.719 2.719 . 0 0 "[ ]" 3
58 1 32 GLY O 1 83 ILE H 0.000 . 2.300 1.991 1.991 1.991 . 0 0 "[ ]" 3
59 1 50 ASP O 1 84 LEU N 0.000 . 3.300 2.624 2.624 2.624 . 0 0 "[ ]" 3
60 1 50 ASP O 1 84 LEU H 0.000 . 2.300 1.749 1.749 1.749 . 0 0 "[ ]" 3
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