NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470665 |
1aot   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aot
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 1214
_Distance_constraint_stats_list.Viol_count 234
_Distance_constraint_stats_list.Viol_total 15.030
_Distance_constraint_stats_list.Viol_max 0.297
_Distance_constraint_stats_list.Viol_rms 0.0353
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0124
_Distance_constraint_stats_list.Viol_average_violations_only 0.0642
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 0.123 0.123 1 0 "[ ]"
1 3 GLN 0.041 0.027 1 0 "[ ]"
1 4 ALA 0.149 0.085 1 0 "[ ]"
1 5 GLU 0.085 0.085 1 0 "[ ]"
1 6 GLU 0.120 0.067 1 0 "[ ]"
1 7 TRP 0.281 0.074 1 0 "[ ]"
1 8 TYR 0.449 0.138 1 0 "[ ]"
1 9 PHE 0.294 0.074 1 0 "[ ]"
1 10 GLY 0.190 0.094 1 0 "[ ]"
1 11 LYS 0.208 0.094 1 0 "[ ]"
1 12 LEU 0.440 0.110 1 0 "[ ]"
1 13 GLY 0.095 0.049 1 0 "[ ]"
1 14 ARG 0.124 0.102 1 0 "[ ]"
1 15 LYS 0.493 0.185 1 0 "[ ]"
1 16 ASP 0.799 0.166 1 0 "[ ]"
1 17 ALA 0.300 0.112 1 0 "[ ]"
1 18 GLU 0.068 0.050 1 0 "[ ]"
1 19 ARG 0.016 0.016 1 0 "[ ]"
1 20 GLN 0.058 0.058 1 0 "[ ]"
1 21 LEU 0.059 0.057 1 0 "[ ]"
1 22 LEU 0.105 0.057 1 0 "[ ]"
1 23 SER 0.000 0.000 . 0 "[ ]"
1 24 PHE 0.008 0.008 1 0 "[ ]"
1 25 GLY 0.040 0.040 1 0 "[ ]"
1 26 ASN 0.048 0.040 1 0 "[ ]"
1 27 PRO 0.182 0.182 1 0 "[ ]"
1 28 ARG 0.000 0.000 . 0 "[ ]"
1 29 GLY 0.032 0.026 1 0 "[ ]"
1 30 THR 0.293 0.182 1 0 "[ ]"
1 31 PHE 0.012 0.012 1 0 "[ ]"
1 32 LEU 0.029 0.029 1 0 "[ ]"
1 33 ILE 0.098 0.046 1 0 "[ ]"
1 34 ARG 0.033 0.033 1 0 "[ ]"
1 35 GLU 0.358 0.108 1 0 "[ ]"
1 36 SER 0.451 0.117 1 0 "[ ]"
1 37 GLU 0.229 0.158 1 0 "[ ]"
1 38 THR 0.276 0.100 1 0 "[ ]"
1 39 THR 0.489 0.158 1 0 "[ ]"
1 40 LYS 0.214 0.077 1 0 "[ ]"
1 41 GLY 0.201 0.095 1 0 "[ ]"
1 42 ALA 0.284 0.128 1 0 "[ ]"
1 43 TYR 0.564 0.128 1 0 "[ ]"
1 44 SER 0.219 0.140 1 0 "[ ]"
1 45 LEU 0.332 0.140 1 0 "[ ]"
1 46 SER 0.123 0.112 1 0 "[ ]"
1 47 ILE 0.115 0.068 1 0 "[ ]"
1 48 ARG 0.040 0.018 1 0 "[ ]"
1 49 ASP 0.073 0.052 1 0 "[ ]"
1 50 TRP 0.486 0.175 1 0 "[ ]"
1 51 ASP 0.068 0.042 1 0 "[ ]"
1 52 ASP 0.000 0.000 . 0 "[ ]"
1 53 MET 0.308 0.188 1 0 "[ ]"
1 54 LYS 0.231 0.147 1 0 "[ ]"
1 55 GLY 0.514 0.252 1 0 "[ ]"
1 56 ASP 0.307 0.175 1 0 "[ ]"
1 57 HIS 0.116 0.074 1 0 "[ ]"
1 58 VAL 0.302 0.085 1 0 "[ ]"
1 59 LYS 0.136 0.079 1 0 "[ ]"
1 60 HIS 0.170 0.085 1 0 "[ ]"
1 61 TYR 0.304 0.085 1 0 "[ ]"
1 62 LYS 0.005 0.005 1 0 "[ ]"
1 63 ILE 0.194 0.062 1 0 "[ ]"
1 64 ARG 0.037 0.023 1 0 "[ ]"
1 65 LYS 0.063 0.048 1 0 "[ ]"
1 66 LEU 0.385 0.160 1 0 "[ ]"
1 67 ASP 0.186 0.078 1 0 "[ ]"
1 68 ASN 0.294 0.160 1 0 "[ ]"
1 69 GLY 0.233 0.078 1 0 "[ ]"
1 70 GLY 0.353 0.186 1 0 "[ ]"
1 71 TYR 0.864 0.211 1 0 "[ ]"
1 72 TYR 0.645 0.147 1 0 "[ ]"
1 73 ILE 0.280 0.100 1 0 "[ ]"
1 74 THR 0.304 0.164 1 0 "[ ]"
1 75 THR 0.369 0.164 1 0 "[ ]"
1 76 ARG 0.030 0.030 1 0 "[ ]"
1 77 ALA 0.152 0.051 1 0 "[ ]"
1 78 GLN 0.420 0.147 1 0 "[ ]"
1 79 PHE 0.335 0.089 1 0 "[ ]"
1 80 GLU 0.317 0.133 1 0 "[ ]"
1 81 THR 0.810 0.195 1 0 "[ ]"
1 82 LEU 0.634 0.211 1 0 "[ ]"
1 83 GLN 0.070 0.035 1 0 "[ ]"
1 84 GLN 0.376 0.160 1 0 "[ ]"
1 85 LEU 1.211 0.297 1 0 "[ ]"
1 86 VAL 0.215 0.108 1 0 "[ ]"
1 87 GLN 0.819 0.297 1 0 "[ ]"
1 88 HIS 1.074 0.206 1 0 "[ ]"
1 89 TYR 0.946 0.219 1 0 "[ ]"
1 90 SER 0.310 0.187 1 0 "[ ]"
1 91 GLU 0.001 0.001 1 0 "[ ]"
1 92 ARG 0.234 0.187 1 0 "[ ]"
1 93 ALA 0.093 0.083 1 0 "[ ]"
1 94 ALA 0.104 0.083 1 0 "[ ]"
1 95 GLY 0.091 0.083 1 0 "[ ]"
1 96 LEU 0.410 0.127 1 0 "[ ]"
1 97 SER 0.163 0.083 1 0 "[ ]"
1 98 SER 0.179 0.069 1 0 "[ ]"
1 99 ARG 0.000 0.000 . 0 "[ ]"
1 100 LEU 0.504 0.207 1 0 "[ ]"
1 101 VAL 0.159 0.077 1 0 "[ ]"
1 102 VAL 0.034 0.022 1 0 "[ ]"
1 103 PRO 0.000 0.000 . 0 "[ ]"
1 104 SER 0.000 0.000 . 0 "[ ]"
1 105 HIS 0.000 0.000 . 0 "[ ]"
1 106 LYS 0.120 0.074 1 0 "[ ]"
2 2 PRO 0.000 0.000 . 0 "[ ]"
2 3 GLN 0.000 0.000 . 0 "[ ]"
2 5 GLU 0.000 0.000 . 0 "[ ]"
2 6 GLU 0.000 0.000 . 0 "[ ]"
2 7 ILE 0.015 0.008 1 0 "[ ]"
2 8 PRO 0.008 0.008 1 0 "[ ]"
2 9 ILE 0.050 0.041 1 0 "[ ]"
2 10 TYR 0.125 0.083 1 0 "[ ]"
2 11 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 2 2 PRO HA 2 3 GLN H 0.000 . 2.700 2.261 2.261 2.261 . 0 0 "[ ]" 1
2 2 3 GLN H 2 3 GLN QG 0.000 . 5.000 3.004 3.004 3.004 . 0 0 "[ ]" 1
3 2 3 GLN HA 2 3 GLN HE21 0.000 . 5.000 4.569 4.569 4.569 . 0 0 "[ ]" 1
4 2 5 GLU H 2 5 GLU QB 0.000 . 3.500 2.429 2.429 2.429 . 0 0 "[ ]" 1
5 2 5 GLU H 2 5 GLU QG 0.000 . 3.500 2.540 2.540 2.540 . 0 0 "[ ]" 1
6 2 5 GLU HA 2 5 GLU QG 0.000 . 3.500 2.299 2.299 2.299 . 0 0 "[ ]" 1
7 2 5 GLU HA 2 6 GLU H 0.000 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 1
8 2 5 GLU HA 2 6 GLU QB 0.000 . 5.000 4.603 4.603 4.603 . 0 0 "[ ]" 1
9 2 5 GLU HA 2 6 GLU QG 0.000 . 5.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
10 2 5 GLU QB 2 6 GLU H 0.000 . 3.500 3.445 3.445 3.445 . 0 0 "[ ]" 1
11 2 5 GLU QG 2 6 GLU H 0.000 . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
12 1 61 TYR HA 2 5 GLU H 0.000 . 5.000 3.210 3.210 3.210 . 0 0 "[ ]" 1
13 1 60 HIS H 2 5 GLU QB 0.000 . 5.000 4.790 4.790 4.790 . 0 0 "[ ]" 1
14 1 60 HIS H 2 5 GLU QG 0.000 . 5.000 3.797 3.797 3.797 . 0 0 "[ ]" 1
15 1 61 TYR QE 2 5 GLU QB 0.000 . 5.000 2.556 2.556 2.556 . 0 0 "[ ]" 1
16 1 61 TYR QE 2 5 GLU QG 0.000 . 5.000 4.039 4.039 4.039 . 0 0 "[ ]" 1
17 2 6 GLU H 2 6 GLU QB 0.000 . 3.500 2.610 2.610 2.610 . 0 0 "[ ]" 1
18 2 6 GLU H 2 6 GLU QG 0.000 . 5.000 2.232 2.232 2.232 . 0 0 "[ ]" 1
19 2 6 GLU HA 2 7 ILE H 0.000 . 2.700 2.198 2.198 2.198 . 0 0 "[ ]" 1
20 2 6 GLU QB 2 7 ILE H 0.000 . 3.500 3.496 3.496 3.496 . 0 0 "[ ]" 1
21 2 6 GLU QG 2 7 ILE H 0.000 . 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1
22 2 7 ILE HA 2 7 ILE QG 0.000 . 3.500 2.147 2.147 2.147 . 0 0 "[ ]" 1
23 2 7 ILE H 2 7 ILE QG 0.000 . 5.000 2.770 2.770 2.770 . 0 0 "[ ]" 1
24 1 73 ILE MG 2 7 ILE H 0.000 . 5.000 5.006 5.006 5.006 0.006 1 0 "[ ]" 1
25 1 61 TYR QE 2 7 ILE QG 0.000 . 5.000 3.087 3.087 3.087 . 0 0 "[ ]" 1
26 1 74 THR MG 2 7 ILE QG 0.000 . 5.000 2.998 2.998 2.998 . 0 0 "[ ]" 1
27 1 95 GLY H 2 7 ILE QG 0.000 . 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1
28 1 95 GLY HA3 2 7 ILE QG 0.000 . 3.500 2.563 2.563 2.563 . 0 0 "[ ]" 1
29 1 95 GLY HA2 2 7 ILE QG 0.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 1
30 1 61 TYR QD 2 7 ILE MD 0.000 . 3.500 2.742 2.742 2.742 . 0 0 "[ ]" 1
31 1 73 ILE MG 2 7 ILE MD 0.000 . 5.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
32 1 74 THR MG 2 7 ILE MD 0.000 . 3.500 1.686 1.686 1.686 . 0 0 "[ ]" 1
33 1 96 LEU MD2 2 7 ILE MD 0.000 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1
34 1 96 LEU H 2 7 ILE MD 0.000 . 5.000 2.856 2.856 2.856 . 0 0 "[ ]" 1
35 1 97 SER H 2 7 ILE MD 0.000 . 5.000 4.469 4.469 4.469 . 0 0 "[ ]" 1
36 2 8 PRO HA 2 9 ILE H 0.000 . 2.700 2.708 2.708 2.708 0.008 1 0 "[ ]" 1
37 2 9 ILE H 2 9 ILE HB 0.000 . 3.500 3.460 3.460 3.460 . 0 0 "[ ]" 1
38 2 9 ILE HA 2 10 TYR H 0.000 . 3.500 2.951 2.951 2.951 . 0 0 "[ ]" 1
39 2 9 ILE HB 2 10 TYR H 0.000 . 5.000 4.560 4.560 4.560 . 0 0 "[ ]" 1
40 2 9 ILE H 2 10 TYR H 0.000 . 3.500 1.868 1.868 1.868 . 0 0 "[ ]" 1
41 2 9 ILE H 2 10 TYR HB3 0.000 . 5.000 3.889 3.889 3.889 . 0 0 "[ ]" 1
42 2 9 ILE H 2 10 TYR HB2 0.000 . 5.000 5.041 5.041 5.041 0.041 1 0 "[ ]" 1
43 2 10 TYR H 2 10 TYR HB3 0.000 . 3.500 2.993 2.993 2.993 . 0 0 "[ ]" 1
44 2 10 TYR H 2 10 TYR HB2 0.000 . 3.500 3.583 3.583 3.583 0.083 1 0 "[ ]" 1
45 2 10 TYR H 2 10 TYR QD 0.000 . 3.500 2.832 2.832 2.832 . 0 0 "[ ]" 1
46 2 10 TYR H 2 10 TYR QE 0.000 . 5.000 3.830 3.830 3.830 . 0 0 "[ ]" 1
47 2 10 TYR HB3 2 10 TYR QD 0.000 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1
48 2 10 TYR HB2 2 10 TYR QD 0.000 . 2.700 2.623 2.623 2.623 . 0 0 "[ ]" 1
49 2 10 TYR HB3 2 10 TYR QE 0.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
50 2 10 TYR HB2 2 10 TYR QE 0.000 . 5.000 4.500 4.500 4.500 . 0 0 "[ ]" 1
51 2 10 TYR HA 2 11 LEU H 0.000 . 2.700 2.621 2.621 2.621 . 0 0 "[ ]" 1
52 2 10 TYR HB3 2 11 LEU H 0.000 . 3.500 3.488 3.488 3.488 . 0 0 "[ ]" 1
53 2 10 TYR HB2 2 11 LEU H 0.000 . 3.500 2.105 2.105 2.105 . 0 0 "[ ]" 1
54 2 10 TYR QD 2 11 LEU H 0.000 . 5.000 3.219 3.219 3.219 . 0 0 "[ ]" 1
55 2 11 LEU H 2 11 LEU QD 0.000 . 5.000 3.669 3.669 3.669 . 0 0 "[ ]" 1
56 1 3 GLN H 1 3 GLN QG 0.000 . 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1
57 1 3 GLN H 1 3 GLN HB3 0.000 . 3.500 3.419 3.419 3.419 . 0 0 "[ ]" 1
58 1 3 GLN H 1 3 GLN HB2 0.000 . 3.500 2.132 2.132 2.132 . 0 0 "[ ]" 1
59 1 4 ALA H 1 4 ALA MB 0.000 . 2.700 2.737 2.737 2.737 0.037 1 0 "[ ]" 1
60 1 5 GLU H 1 5 GLU QG 0.000 . 3.500 2.604 2.604 2.604 . 0 0 "[ ]" 1
61 1 5 GLU H 1 5 GLU QB 0.000 . 3.500 3.313 3.313 3.313 . 0 0 "[ ]" 1
62 1 6 GLU H 1 6 GLU QG 0.000 . 3.500 3.487 3.487 3.487 . 0 0 "[ ]" 1
63 1 6 GLU H 1 6 GLU QB 0.000 . 3.500 2.852 2.852 2.852 . 0 0 "[ ]" 1
64 1 7 TRP H 1 7 TRP HE1 0.000 . 5.000 3.865 3.865 3.865 . 0 0 "[ ]" 1
65 1 7 TRP H 1 7 TRP HD1 0.000 . 3.500 2.705 2.705 2.705 . 0 0 "[ ]" 1
66 1 8 TYR H 1 8 TYR HB3 0.000 . 3.500 2.682 2.682 2.682 . 0 0 "[ ]" 1
67 1 8 TYR H 1 8 TYR QD 0.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
68 1 8 TYR H 1 8 TYR HB2 0.000 . 3.500 3.638 3.638 3.638 0.138 1 0 "[ ]" 1
69 1 9 PHE H 1 9 PHE QD 0.000 . 3.500 2.748 2.748 2.748 . 0 0 "[ ]" 1
70 1 11 LYS H 1 11 LYS QB 0.000 . 3.500 2.654 2.654 2.654 . 0 0 "[ ]" 1
71 1 11 LYS H 1 11 LYS QG 0.000 . 2.700 2.370 2.370 2.370 . 0 0 "[ ]" 1
72 1 12 LEU HA 1 12 LEU MD1 0.000 . 3.500 1.770 1.770 1.770 . 0 0 "[ ]" 1
73 1 12 LEU H 1 12 LEU QB 0.000 . 3.500 2.386 2.386 2.386 . 0 0 "[ ]" 1
74 1 12 LEU H 1 12 LEU MD1 0.000 . 5.000 3.974 3.974 3.974 . 0 0 "[ ]" 1
75 1 12 LEU H 1 12 LEU MD2 0.000 . 5.000 4.365 4.365 4.365 . 0 0 "[ ]" 1
76 1 12 LEU H 1 12 LEU HG 0.000 . 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1
77 1 14 ARG H 1 14 ARG QG 0.000 . 3.500 1.824 1.824 1.824 . 0 0 "[ ]" 1
78 1 14 ARG H 1 14 ARG QB 0.000 . 3.500 2.798 2.798 2.798 . 0 0 "[ ]" 1
79 1 14 ARG H 1 14 ARG QD 0.000 . 5.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
80 1 15 LYS H 1 15 LYS HA 0.000 . 2.700 2.885 2.885 2.885 0.185 1 0 "[ ]" 1
81 1 15 LYS H 1 15 LYS QB 0.000 . 2.700 2.154 2.154 2.154 . 0 0 "[ ]" 1
82 1 16 ASP H 1 16 ASP HA 0.000 . 2.700 2.866 2.866 2.866 0.166 1 0 "[ ]" 1
83 1 16 ASP H 1 16 ASP HB2 0.000 . 2.700 2.247 2.247 2.247 . 0 0 "[ ]" 1
84 1 16 ASP H 1 16 ASP HB3 0.000 . 2.700 2.784 2.784 2.784 0.084 1 0 "[ ]" 1
85 1 17 ALA H 1 17 ALA MB 0.000 . 2.700 2.227 2.227 2.227 . 0 0 "[ ]" 1
86 1 18 GLU H 1 18 GLU HG2 0.000 . 3.500 1.877 1.877 1.877 . 0 0 "[ ]" 1
87 1 18 GLU H 1 18 GLU HG3 0.000 . 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 1
88 1 18 GLU H 1 18 GLU QB 0.000 . 3.500 2.614 2.614 2.614 . 0 0 "[ ]" 1
89 1 19 ARG H 1 19 ARG QB 0.000 . 3.500 2.222 2.222 2.222 . 0 0 "[ ]" 1
90 1 19 ARG H 1 19 ARG QG 0.000 . 5.000 3.845 3.845 3.845 . 0 0 "[ ]" 1
91 1 19 ARG H 1 19 ARG QD 0.000 . 5.000 4.598 4.598 4.598 . 0 0 "[ ]" 1
92 1 19 ARG HA 1 19 ARG QD 0.000 . 3.500 3.341 3.341 3.341 . 0 0 "[ ]" 1
93 1 20 GLN H 1 20 GLN QB 0.000 . 3.500 2.226 2.226 2.226 . 0 0 "[ ]" 1
94 1 20 GLN H 1 20 GLN QG 0.000 . 5.000 3.018 3.018 3.018 . 0 0 "[ ]" 1
95 1 21 LEU H 1 21 LEU QD 0.000 . 2.700 2.702 2.702 2.702 0.002 1 0 "[ ]" 1
96 1 22 LEU H 1 22 LEU HG 0.000 . 2.700 2.105 2.105 2.105 . 0 0 "[ ]" 1
97 1 22 LEU H 1 22 LEU MD2 0.000 . 2.700 2.720 2.720 2.720 0.020 1 0 "[ ]" 1
98 1 23 SER H 1 23 SER QB 0.000 . 2.700 2.270 2.270 2.270 . 0 0 "[ ]" 1
99 1 26 ASN H 1 26 ASN QB 0.000 . 3.500 2.771 2.771 2.771 . 0 0 "[ ]" 1
100 1 28 ARG H 1 28 ARG QB 0.000 . 2.700 2.523 2.523 2.523 . 0 0 "[ ]" 1
101 1 30 THR H 1 30 THR HG1 0.000 . 3.500 2.918 2.918 2.918 . 0 0 "[ ]" 1
102 1 30 THR HG1 1 30 THR MG 0.000 . 2.700 2.639 2.639 2.639 . 0 0 "[ ]" 1
103 1 31 PHE H 1 31 PHE QD 0.000 . 5.000 2.395 2.395 2.395 . 0 0 "[ ]" 1
104 1 32 LEU H 1 32 LEU QB 0.000 . 3.500 2.662 2.662 2.662 . 0 0 "[ ]" 1
105 1 32 LEU H 1 32 LEU MD1 0.000 . 3.500 3.529 3.529 3.529 0.029 1 0 "[ ]" 1
106 1 32 LEU H 1 32 LEU MD2 0.000 . 5.000 3.221 3.221 3.221 . 0 0 "[ ]" 1
107 1 33 ILE H 1 33 ILE HB 0.000 . 3.500 2.620 2.620 2.620 . 0 0 "[ ]" 1
108 1 33 ILE H 1 33 ILE QG 0.000 . 3.500 3.429 3.429 3.429 . 0 0 "[ ]" 1
109 1 33 ILE H 1 33 ILE MD 0.000 . 5.000 4.515 4.515 4.515 . 0 0 "[ ]" 1
110 1 35 GLU H 1 35 GLU QG 0.000 . 2.700 2.793 2.793 2.793 0.093 1 0 "[ ]" 1
111 1 35 GLU H 1 35 GLU HB2 0.000 . 3.500 2.178 2.178 2.178 . 0 0 "[ ]" 1
112 1 36 SER H 1 36 SER HB2 0.000 . 3.500 2.442 2.442 2.442 . 0 0 "[ ]" 1
113 1 36 SER H 1 36 SER HB3 0.000 . 3.500 3.617 3.617 3.617 0.117 1 0 "[ ]" 1
114 1 37 GLU H 1 37 GLU QG 0.000 . 5.000 2.707 2.707 2.707 . 0 0 "[ ]" 1
115 1 37 GLU H 1 37 GLU QB 0.000 . 3.500 2.356 2.356 2.356 . 0 0 "[ ]" 1
116 1 38 THR H 1 38 THR MG 0.000 . 3.500 2.331 2.331 2.331 . 0 0 "[ ]" 1
117 1 39 THR H 1 39 THR HB 0.000 . 2.700 2.722 2.722 2.722 0.022 1 0 "[ ]" 1
118 1 39 THR H 1 39 THR MG 0.000 . 3.500 2.342 2.342 2.342 . 0 0 "[ ]" 1
119 1 40 LYS H 1 40 LYS HA 0.000 . 2.700 2.756 2.756 2.756 0.056 1 0 "[ ]" 1
120 1 40 LYS H 1 40 LYS QB 0.000 . 2.700 2.777 2.777 2.777 0.077 1 0 "[ ]" 1
121 1 40 LYS H 1 40 LYS QG 0.000 . 2.700 1.802 1.802 1.802 . 0 0 "[ ]" 1
122 1 41 GLY H 1 41 GLY HA2 0.000 . 2.700 2.731 2.731 2.731 0.031 1 0 "[ ]" 1
123 1 42 ALA H 1 42 ALA MB 0.000 . 2.700 2.093 2.093 2.093 . 0 0 "[ ]" 1
124 1 43 TYR H 1 43 TYR HB3 0.000 . 3.500 3.354 3.354 3.354 . 0 0 "[ ]" 1
125 1 45 LEU H 1 45 LEU QB 0.000 . 3.500 2.643 2.643 2.643 . 0 0 "[ ]" 1
126 1 45 LEU H 1 45 LEU HG 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1
127 1 46 SER H 1 46 SER HB3 0.000 . 3.500 3.482 3.482 3.482 . 0 0 "[ ]" 1
128 1 46 SER H 1 46 SER HB2 0.000 . 3.500 3.088 3.088 3.088 . 0 0 "[ ]" 1
129 1 47 ILE H 1 47 ILE MD 0.000 . 5.000 4.160 4.160 4.160 . 0 0 "[ ]" 1
130 1 48 ARG H 1 48 ARG QD 0.000 . 5.000 4.440 4.440 4.440 . 0 0 "[ ]" 1
131 1 49 ASP H 1 49 ASP HB2 0.000 . 3.500 3.425 3.425 3.425 . 0 0 "[ ]" 1
132 1 50 TRP HB2 1 50 TRP HD1 0.000 . 3.500 2.568 2.568 2.568 . 0 0 "[ ]" 1
133 1 50 TRP HA 1 50 TRP HD1 0.000 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1
134 1 50 TRP HA 1 50 TRP HE3 0.000 . 5.000 4.251 4.251 4.251 . 0 0 "[ ]" 1
135 1 50 TRP H 1 50 TRP HB3 0.000 . 3.500 2.284 2.284 2.284 . 0 0 "[ ]" 1
136 1 50 TRP H 1 50 TRP HB2 0.000 . 3.500 2.930 2.930 2.930 . 0 0 "[ ]" 1
137 1 53 MET H 1 53 MET HA 0.000 . 2.700 2.888 2.888 2.888 0.188 1 0 "[ ]" 1
138 1 53 MET H 1 53 MET ME 0.000 . 2.700 1.975 1.975 1.975 . 0 0 "[ ]" 1
139 1 53 MET HA 1 53 MET ME 0.000 . 5.000 3.374 3.374 3.374 . 0 0 "[ ]" 1
140 1 53 MET HB3 1 53 MET ME 0.000 . 5.000 1.846 1.846 1.846 . 0 0 "[ ]" 1
141 1 53 MET HB2 1 53 MET ME 0.000 . 5.000 3.317 3.317 3.317 . 0 0 "[ ]" 1
142 1 53 MET H 1 53 MET QG 0.000 . 3.500 2.689 2.689 2.689 . 0 0 "[ ]" 1
143 1 54 LYS H 1 54 LYS HA 0.000 . 2.700 2.847 2.847 2.847 0.147 1 0 "[ ]" 1
144 1 54 LYS H 1 54 LYS QG 0.000 . 2.700 2.607 2.607 2.607 . 0 0 "[ ]" 1
145 1 55 GLY H 1 55 GLY HA2 0.000 . 2.700 2.524 2.524 2.524 . 0 0 "[ ]" 1
146 1 55 GLY H 1 55 GLY HA3 0.000 . 2.700 2.952 2.952 2.952 0.252 1 0 "[ ]" 1
147 1 56 ASP H 1 56 ASP HB3 0.000 . 3.500 3.574 3.574 3.574 0.074 1 0 "[ ]" 1
148 1 56 ASP H 1 56 ASP HB2 0.000 . 3.500 2.856 2.856 2.856 . 0 0 "[ ]" 1
149 1 57 HIS HA 1 57 HIS HD2 0.000 . 3.500 1.959 1.959 1.959 . 0 0 "[ ]" 1
150 1 58 VAL H 1 58 VAL MG2 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1
151 1 60 HIS H 1 60 HIS HD2 0.000 . 5.000 3.430 3.430 3.430 . 0 0 "[ ]" 1
152 1 60 HIS HA 1 60 HIS HD2 0.000 . 5.000 4.531 4.531 4.531 . 0 0 "[ ]" 1
153 1 61 TYR HA 1 61 TYR QD 0.000 . 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 1
154 1 61 TYR H 1 61 TYR QB 0.000 . 2.700 2.524 2.524 2.524 . 0 0 "[ ]" 1
155 1 62 LYS H 1 62 LYS QG 0.000 . 5.000 3.989 3.989 3.989 . 0 0 "[ ]" 1
156 1 63 ILE H 1 63 ILE HB 0.000 . 3.500 2.265 2.265 2.265 . 0 0 "[ ]" 1
157 1 63 ILE H 1 63 ILE HG13 0.000 . 5.000 3.365 3.365 3.365 . 0 0 "[ ]" 1
158 1 63 ILE H 1 63 ILE HG12 0.000 . 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1
159 1 63 ILE H 1 63 ILE MD 0.000 . 5.000 2.953 2.953 2.953 . 0 0 "[ ]" 1
160 1 63 ILE HA 1 63 ILE MG 0.000 . 3.500 2.603 2.603 2.603 . 0 0 "[ ]" 1
161 1 63 ILE HA 1 63 ILE MD 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1
162 1 64 ARG H 1 64 ARG QD 0.000 . 3.500 3.497 3.497 3.497 . 0 0 "[ ]" 1
163 1 65 LYS H 1 65 LYS HG3 0.000 . 5.000 4.904 4.904 4.904 . 0 0 "[ ]" 1
164 1 65 LYS H 1 65 LYS HG2 0.000 . 5.000 4.394 4.394 4.394 . 0 0 "[ ]" 1
165 1 66 LEU H 1 66 LEU QB 0.000 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1
166 1 66 LEU H 1 66 LEU HG 0.000 . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1
167 1 66 LEU H 1 66 LEU MD1 0.000 . 3.500 3.319 3.319 3.319 . 0 0 "[ ]" 1
168 1 66 LEU H 1 66 LEU MD2 0.000 . 3.500 1.841 1.841 1.841 . 0 0 "[ ]" 1
169 1 67 ASP H 1 67 ASP HB3 0.000 . 3.500 3.365 3.365 3.365 . 0 0 "[ ]" 1
170 1 67 ASP H 1 67 ASP HB2 0.000 . 3.500 2.097 2.097 2.097 . 0 0 "[ ]" 1
171 1 68 ASN H 1 68 ASN QB 0.000 . 2.700 2.450 2.450 2.450 . 0 0 "[ ]" 1
172 1 69 GLY H 1 69 GLY HA2 0.000 . 2.700 2.427 2.427 2.427 . 0 0 "[ ]" 1
173 1 70 GLY H 1 70 GLY HA2 0.000 . 2.700 2.886 2.886 2.886 0.186 1 0 "[ ]" 1
174 1 71 TYR H 1 71 TYR QD 0.000 . 3.500 3.612 3.612 3.612 0.112 1 0 "[ ]" 1
175 1 71 TYR H 1 71 TYR HB2 0.000 . 3.500 2.167 2.167 2.167 . 0 0 "[ ]" 1
176 1 72 TYR H 1 72 TYR QD 0.000 . 3.500 2.837 2.837 2.837 . 0 0 "[ ]" 1
177 1 72 TYR H 1 72 TYR QE 0.000 . 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 1
178 1 73 ILE H 1 73 ILE MD 0.000 . 5.000 3.597 3.597 3.597 . 0 0 "[ ]" 1
179 1 74 THR H 1 74 THR MG 0.000 . 3.500 2.088 2.088 2.088 . 0 0 "[ ]" 1
180 1 75 THR HA 1 75 THR MG 0.000 . 2.700 2.324 2.324 2.324 . 0 0 "[ ]" 1
181 1 76 ARG H 1 76 ARG QD 0.000 . 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
182 1 77 ALA H 1 77 ALA MB 0.000 . 2.700 2.723 2.723 2.723 0.023 1 0 "[ ]" 1
183 1 78 GLN H 1 78 GLN HG2 0.000 . 3.500 1.819 1.819 1.819 . 0 0 "[ ]" 1
184 1 78 GLN H 1 78 GLN HG3 0.000 . 5.000 3.472 3.472 3.472 . 0 0 "[ ]" 1
185 1 78 GLN H 1 78 GLN HB2 0.000 . 3.500 3.618 3.618 3.618 0.118 1 0 "[ ]" 1
186 1 78 GLN H 1 78 GLN HB3 0.000 . 3.500 3.459 3.459 3.459 . 0 0 "[ ]" 1
187 1 79 PHE H 1 79 PHE QD 0.000 . 3.500 2.905 2.905 2.905 . 0 0 "[ ]" 1
188 1 79 PHE HA 1 79 PHE QD 0.000 . 3.500 3.047 3.047 3.047 . 0 0 "[ ]" 1
189 1 79 PHE H 1 79 PHE QB 0.000 . 3.500 2.701 2.701 2.701 . 0 0 "[ ]" 1
190 1 79 PHE H 1 79 PHE QE 0.000 . 5.000 5.089 5.089 5.089 0.089 1 0 "[ ]" 1
191 1 80 GLU H 1 80 GLU HG3 0.000 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1
192 1 80 GLU H 1 80 GLU HG2 0.000 . 3.500 1.954 1.954 1.954 . 0 0 "[ ]" 1
193 1 80 GLU H 1 80 GLU QB 0.000 . 2.700 2.784 2.784 2.784 0.084 1 0 "[ ]" 1
194 1 81 THR H 1 81 THR MG 0.000 . 3.500 2.180 2.180 2.180 . 0 0 "[ ]" 1
195 1 81 THR H 1 81 THR HG1 0.000 . 5.000 3.914 3.914 3.914 . 0 0 "[ ]" 1
196 1 82 LEU H 1 82 LEU QB 0.000 . 3.500 2.411 2.411 2.411 . 0 0 "[ ]" 1
197 1 82 LEU H 1 82 LEU HG 0.000 . 3.500 2.571 2.571 2.571 . 0 0 "[ ]" 1
198 1 82 LEU H 1 82 LEU MD1 0.000 . 5.000 2.814 2.814 2.814 . 0 0 "[ ]" 1
199 1 82 LEU H 1 82 LEU MD2 0.000 . 5.000 4.020 4.020 4.020 . 0 0 "[ ]" 1
200 1 83 GLN H 1 83 GLN QG 0.000 . 5.000 3.736 3.736 3.736 . 0 0 "[ ]" 1
201 1 83 GLN H 1 83 GLN QB 0.000 . 3.500 2.144 2.144 2.144 . 0 0 "[ ]" 1
202 1 84 GLN H 1 84 GLN HE21 0.000 . 5.000 2.581 2.581 2.581 . 0 0 "[ ]" 1
203 1 84 GLN H 1 84 GLN QG 0.000 . 3.500 2.838 2.838 2.838 . 0 0 "[ ]" 1
204 1 84 GLN H 1 84 GLN QB 0.000 . 3.500 2.313 2.313 2.313 . 0 0 "[ ]" 1
205 1 85 LEU H 1 85 LEU HG 0.000 . 3.500 3.049 3.049 3.049 . 0 0 "[ ]" 1
206 1 85 LEU H 1 85 LEU MD2 0.000 . 5.000 3.205 3.205 3.205 . 0 0 "[ ]" 1
207 1 85 LEU H 1 85 LEU MD1 0.000 . 5.000 4.247 4.247 4.247 . 0 0 "[ ]" 1
208 1 87 GLN H 1 87 GLN HA 0.000 . 2.700 2.880 2.880 2.880 0.180 1 0 "[ ]" 1
209 1 87 GLN H 1 87 GLN QG 0.000 . 5.000 3.951 3.951 3.951 . 0 0 "[ ]" 1
210 1 88 HIS H 1 88 HIS HA 0.000 . 2.700 2.886 2.886 2.886 0.186 1 0 "[ ]" 1
211 1 88 HIS H 1 88 HIS HB3 0.000 . 2.700 2.770 2.770 2.770 0.070 1 0 "[ ]" 1
212 1 88 HIS H 1 88 HIS HB2 0.000 . 2.700 2.313 2.313 2.313 . 0 0 "[ ]" 1
213 1 89 TYR H 1 89 TYR HB3 0.000 . 3.500 3.612 3.612 3.612 0.112 1 0 "[ ]" 1
214 1 89 TYR H 1 89 TYR HB2 0.000 . 3.500 2.400 2.400 2.400 . 0 0 "[ ]" 1
215 1 89 TYR H 1 89 TYR QE 0.000 . 5.000 4.114 4.114 4.114 . 0 0 "[ ]" 1
216 1 90 SER H 1 90 SER HA 0.000 . 2.700 2.821 2.821 2.821 0.121 1 0 "[ ]" 1
217 1 90 SER H 1 90 SER HB3 0.000 . 3.500 3.328 3.328 3.328 . 0 0 "[ ]" 1
218 1 90 SER H 1 90 SER HB2 0.000 . 3.500 2.084 2.084 2.084 . 0 0 "[ ]" 1
219 1 91 GLU H 1 91 GLU HG3 0.000 . 3.500 2.592 2.592 2.592 . 0 0 "[ ]" 1
220 1 91 GLU H 1 91 GLU HG2 0.000 . 3.500 2.622 2.622 2.622 . 0 0 "[ ]" 1
221 1 91 GLU H 1 91 GLU QB 0.000 . 2.700 2.662 2.662 2.662 . 0 0 "[ ]" 1
222 1 92 ARG H 1 92 ARG HG2 0.000 . 5.000 3.610 3.610 3.610 . 0 0 "[ ]" 1
223 1 92 ARG H 1 92 ARG HG3 0.000 . 5.000 2.797 2.797 2.797 . 0 0 "[ ]" 1
224 1 92 ARG H 1 92 ARG QD 0.000 . 5.000 4.501 4.501 4.501 . 0 0 "[ ]" 1
225 1 93 ALA H 1 93 ALA MB 0.000 . 2.700 2.293 2.293 2.293 . 0 0 "[ ]" 1
226 1 94 ALA H 1 94 ALA HA 0.000 . 2.700 2.384 2.384 2.384 . 0 0 "[ ]" 1
227 1 96 LEU H 1 96 LEU QB 0.000 . 3.500 2.441 2.441 2.441 . 0 0 "[ ]" 1
228 1 96 LEU H 1 96 LEU HG 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1
229 1 96 LEU H 1 96 LEU MD2 0.000 . 3.500 1.675 1.675 1.675 . 0 0 "[ ]" 1
230 1 96 LEU H 1 96 LEU MD1 0.000 . 3.500 3.627 3.627 3.627 0.127 1 0 "[ ]" 1
231 1 97 SER H 1 97 SER QB 0.000 . 3.500 2.087 2.087 2.087 . 0 0 "[ ]" 1
232 1 99 ARG H 1 99 ARG QD 0.000 . 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
233 1 100 LEU H 1 100 LEU HG 0.000 . 3.500 1.694 1.694 1.694 . 0 0 "[ ]" 1
234 1 100 LEU H 1 100 LEU MD1 0.000 . 5.000 2.146 2.146 2.146 . 0 0 "[ ]" 1
235 1 100 LEU H 1 100 LEU MD2 0.000 . 3.500 3.434 3.434 3.434 . 0 0 "[ ]" 1
236 1 101 VAL H 1 101 VAL HB 0.000 . 3.500 3.577 3.577 3.577 0.077 1 0 "[ ]" 1
237 1 101 VAL H 1 101 VAL MG2 0.000 . 3.500 1.815 1.815 1.815 . 0 0 "[ ]" 1
238 1 102 VAL H 1 102 VAL HB 0.000 . 3.500 2.216 2.216 2.216 . 0 0 "[ ]" 1
239 1 104 SER H 1 104 SER HB2 0.000 . 3.500 2.645 2.645 2.645 . 0 0 "[ ]" 1
240 1 105 HIS H 1 105 HIS HD2 0.000 . 3.500 2.271 2.271 2.271 . 0 0 "[ ]" 1
241 1 106 LYS H 1 106 LYS HA 0.000 . 2.700 2.746 2.746 2.746 0.046 1 0 "[ ]" 1
242 1 106 LYS H 1 106 LYS HB3 0.000 . 3.500 2.317 2.317 2.317 . 0 0 "[ ]" 1
243 1 106 LYS H 1 106 LYS HB2 0.000 . 3.500 3.574 3.574 3.574 0.074 1 0 "[ ]" 1
244 1 2 ILE HA 1 3 GLN H 0.000 . 3.500 2.763 2.763 2.763 . 0 0 "[ ]" 1
245 1 2 ILE MG 1 3 GLN H 0.000 . 5.000 3.457 3.457 3.457 . 0 0 "[ ]" 1
246 1 3 GLN HA 1 4 ALA H 0.000 . 3.500 3.527 3.527 3.527 0.027 1 0 "[ ]" 1
247 1 3 GLN HB2 1 4 ALA H 0.000 . 5.000 3.173 3.173 3.173 . 0 0 "[ ]" 1
248 1 3 GLN HB3 1 4 ALA H 0.000 . 5.000 3.021 3.021 3.021 . 0 0 "[ ]" 1
249 1 3 GLN H 1 4 ALA H 0.000 . 3.500 2.921 2.921 2.921 . 0 0 "[ ]" 1
250 1 4 ALA HA 1 5 GLU H 0.000 . 3.500 3.026 3.026 3.026 . 0 0 "[ ]" 1
251 1 4 ALA MB 1 5 GLU H 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1
252 1 5 GLU HA 1 6 GLU H 0.000 . 5.000 2.863 2.863 2.863 . 0 0 "[ ]" 1
253 1 5 GLU H 1 6 GLU H 0.000 . 5.000 2.136 2.136 2.136 . 0 0 "[ ]" 1
254 1 5 GLU QB 1 6 GLU H 0.000 . 5.000 4.087 4.087 4.087 . 0 0 "[ ]" 1
255 1 5 GLU HG2 1 6 GLU H 0.000 . 5.000 3.835 3.835 3.835 . 0 0 "[ ]" 1
256 1 6 GLU H 1 7 TRP HD1 0.000 . 5.000 5.067 5.067 5.067 0.067 1 0 "[ ]" 1
257 1 6 GLU H 1 7 TRP H 0.000 . 5.000 2.600 2.600 2.600 . 0 0 "[ ]" 1
258 1 6 GLU HA 1 7 TRP H 0.000 . 3.500 3.553 3.553 3.553 0.053 1 0 "[ ]" 1
259 1 6 GLU QB 1 7 TRP H 0.000 . 3.500 2.087 2.087 2.087 . 0 0 "[ ]" 1
260 1 7 TRP H 1 8 TYR HB2 0.000 . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1
261 1 7 TRP H 1 8 TYR H 0.000 . 3.500 2.099 2.099 2.099 . 0 0 "[ ]" 1
262 1 7 TRP HB3 1 8 TYR H 0.000 . 5.000 4.442 4.442 4.442 . 0 0 "[ ]" 1
263 1 7 TRP HA 1 8 TYR H 0.000 . 5.000 3.294 3.294 3.294 . 0 0 "[ ]" 1
264 1 7 TRP HZ3 1 8 TYR QD 0.000 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 1
265 1 8 TYR H 1 9 PHE QD 0.000 . 5.000 3.332 3.332 3.332 . 0 0 "[ ]" 1
266 1 8 TYR QD 1 9 PHE H 0.000 . 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 1
267 1 8 TYR QD 1 9 PHE HA 0.000 . 5.000 4.174 4.174 4.174 . 0 0 "[ ]" 1
268 1 8 TYR HA 1 9 PHE H 0.000 . 2.700 2.167 2.167 2.167 . 0 0 "[ ]" 1
269 1 8 TYR HB2 1 9 PHE H 0.000 . 5.000 3.983 3.983 3.983 . 0 0 "[ ]" 1
270 1 9 PHE H 1 10 GLY H 0.000 . 5.000 2.277 2.277 2.277 . 0 0 "[ ]" 1
271 1 9 PHE HA 1 10 GLY H 0.000 . 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
272 1 10 GLY H 1 11 LYS H 0.000 . 5.000 4.109 4.109 4.109 . 0 0 "[ ]" 1
273 1 10 GLY H 1 11 LYS QG 0.000 . 5.000 5.094 5.094 5.094 0.094 1 0 "[ ]" 1
274 1 10 GLY HA3 1 11 LYS H 0.000 . 3.500 2.170 2.170 2.170 . 0 0 "[ ]" 1
275 1 10 GLY HA2 1 11 LYS H 0.000 . 3.500 3.248 3.248 3.248 . 0 0 "[ ]" 1
276 1 11 LYS H 1 12 LEU H 0.000 . 3.500 3.530 3.530 3.530 0.030 1 0 "[ ]" 1
277 1 11 LYS H 1 12 LEU HA 0.000 . 5.000 4.754 4.754 4.754 . 0 0 "[ ]" 1
278 1 11 LYS H 1 12 LEU MD1 0.000 . 5.000 5.037 5.037 5.037 0.037 1 0 "[ ]" 1
279 1 11 LYS HA 1 12 LEU H 0.000 . 2.700 2.460 2.460 2.460 . 0 0 "[ ]" 1
280 1 11 LYS QB 1 12 LEU H 0.000 . 5.000 3.891 3.891 3.891 . 0 0 "[ ]" 1
281 1 12 LEU H 1 13 GLY H 0.000 . 5.000 4.567 4.567 4.567 . 0 0 "[ ]" 1
282 1 12 LEU HA 1 13 GLY H 0.000 . 2.700 2.485 2.485 2.485 . 0 0 "[ ]" 1
283 1 12 LEU HG 1 13 GLY H 0.000 . 3.500 1.828 1.828 1.828 . 0 0 "[ ]" 1
284 1 12 LEU QB 1 13 GLY H 0.000 . 3.500 3.163 3.163 3.163 . 0 0 "[ ]" 1
285 1 12 LEU MD1 1 13 GLY H 0.000 . 2.700 1.870 1.870 1.870 . 0 0 "[ ]" 1
286 1 12 LEU MD2 1 13 GLY H 0.000 . 3.500 3.549 3.549 3.549 0.049 1 0 "[ ]" 1
287 1 13 GLY H 1 14 ARG H 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1
288 1 13 GLY HA3 1 14 ARG H 0.000 . 3.500 2.409 2.409 2.409 . 0 0 "[ ]" 1
289 1 13 GLY HA2 1 14 ARG H 0.000 . 3.500 2.821 2.821 2.821 . 0 0 "[ ]" 1
290 1 14 ARG H 1 15 LYS H 0.000 . 3.500 2.298 2.298 2.298 . 0 0 "[ ]" 1
291 1 14 ARG HA 1 15 LYS H 0.000 . 3.500 3.452 3.452 3.452 . 0 0 "[ ]" 1
292 1 14 ARG QB 1 15 LYS H 0.000 . 3.500 3.602 3.602 3.602 0.102 1 0 "[ ]" 1
293 1 14 ARG QD 1 15 LYS H 0.000 . 3.500 3.434 3.434 3.434 . 0 0 "[ ]" 1
294 1 15 LYS H 1 16 ASP H 0.000 . 3.500 2.478 2.478 2.478 . 0 0 "[ ]" 1
295 1 15 LYS H 1 16 ASP HA 0.000 . 5.000 5.130 5.130 5.130 0.130 1 0 "[ ]" 1
296 1 15 LYS H 1 16 ASP HB2 0.000 . 5.000 4.537 4.537 4.537 . 0 0 "[ ]" 1
297 1 15 LYS H 1 16 ASP HB3 0.000 . 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1
298 1 15 LYS HA 1 16 ASP H 0.000 . 3.500 3.544 3.544 3.544 0.044 1 0 "[ ]" 1
299 1 15 LYS QB 1 16 ASP H 0.000 . 2.700 2.646 2.646 2.646 . 0 0 "[ ]" 1
300 1 16 ASP H 1 17 ALA HA 0.000 . 5.000 5.074 5.074 5.074 0.074 1 0 "[ ]" 1
301 1 16 ASP H 1 17 ALA MB 0.000 . 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 1
302 1 16 ASP H 1 17 ALA H 0.000 . 3.500 2.392 2.392 2.392 . 0 0 "[ ]" 1
303 1 16 ASP HA 1 17 ALA H 0.000 . 3.500 3.483 3.483 3.483 . 0 0 "[ ]" 1
304 1 16 ASP HB2 1 17 ALA H 0.000 . 3.500 3.612 3.612 3.612 0.112 1 0 "[ ]" 1
305 1 16 ASP HB3 1 17 ALA H 0.000 . 3.500 2.751 2.751 2.751 . 0 0 "[ ]" 1
306 1 17 ALA H 1 18 GLU H 0.000 . 3.500 2.661 2.661 2.661 . 0 0 "[ ]" 1
307 1 17 ALA HA 1 18 GLU H 0.000 . 3.500 3.550 3.550 3.550 0.050 1 0 "[ ]" 1
308 1 17 ALA MB 1 18 GLU H 0.000 . 3.500 2.537 2.537 2.537 . 0 0 "[ ]" 1
309 1 17 ALA MB 1 18 GLU QG 0.000 . 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1
310 1 18 GLU H 1 19 ARG H 0.000 . 3.500 2.658 2.658 2.658 . 0 0 "[ ]" 1
311 1 18 GLU HG2 1 19 ARG H 0.000 . 5.000 2.552 2.552 2.552 . 0 0 "[ ]" 1
312 1 18 GLU HG3 1 19 ARG H 0.000 . 3.500 1.871 1.871 1.871 . 0 0 "[ ]" 1
313 1 18 GLU HA 1 19 ARG H 0.000 . 5.000 3.563 3.563 3.563 . 0 0 "[ ]" 1
314 1 18 GLU QB 1 19 ARG H 0.000 . 3.500 3.337 3.337 3.337 . 0 0 "[ ]" 1
315 1 19 ARG H 1 20 GLN H 0.000 . 3.500 2.401 2.401 2.401 . 0 0 "[ ]" 1
316 1 19 ARG HA 1 20 GLN H 0.000 . 3.500 3.371 3.371 3.371 . 0 0 "[ ]" 1
317 1 19 ARG QB 1 20 GLN H 0.000 . 5.000 3.242 3.242 3.242 . 0 0 "[ ]" 1
318 1 19 ARG QG 1 20 GLN H 0.000 . 5.000 4.636 4.636 4.636 . 0 0 "[ ]" 1
319 1 19 ARG QD 1 20 GLN H 0.000 . 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 1
320 1 20 GLN H 1 21 LEU H 0.000 . 3.500 2.280 2.280 2.280 . 0 0 "[ ]" 1
321 1 20 GLN QB 1 21 LEU H 0.000 . 3.500 2.881 2.881 2.881 . 0 0 "[ ]" 1
322 1 20 GLN QG 1 21 LEU H 0.000 . 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1
323 1 21 LEU HA 1 22 LEU H 0.000 . 3.500 3.557 3.557 3.557 0.057 1 0 "[ ]" 1
324 1 22 LEU H 1 23 SER H 0.000 . 3.500 2.603 2.603 2.603 . 0 0 "[ ]" 1
325 1 22 LEU HG 1 23 SER H 0.000 . 5.000 4.074 4.074 4.074 . 0 0 "[ ]" 1
326 1 22 LEU MD2 1 23 SER H 0.000 . 5.000 4.372 4.372 4.372 . 0 0 "[ ]" 1
327 1 22 LEU HA 1 23 SER H 0.000 . 5.000 3.568 3.568 3.568 . 0 0 "[ ]" 1
328 1 24 PHE HB3 1 25 GLY H 0.000 . 5.000 4.205 4.205 4.205 . 0 0 "[ ]" 1
329 1 24 PHE HB2 1 25 GLY H 0.000 . 5.000 4.573 4.573 4.573 . 0 0 "[ ]" 1
330 1 24 PHE QD 1 25 GLY H 0.000 . 5.000 3.401 3.401 3.401 . 0 0 "[ ]" 1
331 1 24 PHE HA 1 25 GLY H 0.000 . 3.500 2.201 2.201 2.201 . 0 0 "[ ]" 1
332 1 25 GLY H 1 26 ASN H 0.000 . 3.500 3.035 3.035 3.035 . 0 0 "[ ]" 1
333 1 25 GLY HA3 1 26 ASN H 0.000 . 3.500 2.375 2.375 2.375 . 0 0 "[ ]" 1
334 1 25 GLY HA2 1 26 ASN H 0.000 . 3.500 3.540 3.540 3.540 0.040 1 0 "[ ]" 1
335 1 27 PRO HA 1 28 ARG H 0.000 . 3.500 2.841 2.841 2.841 . 0 0 "[ ]" 1
336 1 27 PRO QB 1 28 ARG H 0.000 . 3.500 1.861 1.861 1.861 . 0 0 "[ ]" 1
337 1 28 ARG H 1 29 GLY H 0.000 . 5.000 4.645 4.645 4.645 . 0 0 "[ ]" 1
338 1 28 ARG HA 1 29 GLY H 0.000 . 3.500 2.474 2.474 2.474 . 0 0 "[ ]" 1
339 1 28 ARG QB 1 29 GLY H 0.000 . 3.500 2.457 2.457 2.457 . 0 0 "[ ]" 1
340 1 29 GLY H 1 30 THR H 0.000 . 3.500 2.455 2.455 2.455 . 0 0 "[ ]" 1
341 1 29 GLY H 1 30 THR HG1 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1
342 1 29 GLY HA3 1 30 THR H 0.000 . 5.000 3.358 3.358 3.358 . 0 0 "[ ]" 1
343 1 29 GLY HA2 1 30 THR H 0.000 . 3.500 3.226 3.226 3.226 . 0 0 "[ ]" 1
344 1 30 THR HA 1 31 PHE H 0.000 . 5.000 2.206 2.206 2.206 . 0 0 "[ ]" 1
345 1 30 THR HB 1 31 PHE H 0.000 . 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1
346 1 30 THR HG1 1 31 PHE H 0.000 . 5.000 4.488 4.488 4.488 . 0 0 "[ ]" 1
347 1 31 PHE H 1 32 LEU H 0.000 . 5.000 4.250 4.250 4.250 . 0 0 "[ ]" 1
348 1 31 PHE HA 1 32 LEU H 0.000 . 2.700 2.227 2.227 2.227 . 0 0 "[ ]" 1
349 1 31 PHE HB3 1 32 LEU H 0.000 . 5.000 3.775 3.775 3.775 . 0 0 "[ ]" 1
350 1 31 PHE HB2 1 32 LEU H 0.000 . 5.000 4.503 4.503 4.503 . 0 0 "[ ]" 1
351 1 31 PHE QD 1 32 LEU H 0.000 . 5.000 4.658 4.658 4.658 . 0 0 "[ ]" 1
352 1 32 LEU H 1 33 ILE H 0.000 . 5.000 4.493 4.493 4.493 . 0 0 "[ ]" 1
353 1 32 LEU MD1 1 33 ILE H 0.000 . 3.500 2.022 2.022 2.022 . 0 0 "[ ]" 1
354 1 32 LEU MD2 1 33 ILE H 0.000 . 5.000 4.055 4.055 4.055 . 0 0 "[ ]" 1
355 1 33 ILE HA 1 34 ARG H 0.000 . 2.700 2.509 2.509 2.509 . 0 0 "[ ]" 1
356 1 33 ILE HB 1 34 ARG H 0.000 . 5.000 3.789 3.789 3.789 . 0 0 "[ ]" 1
357 1 33 ILE QG 1 34 ARG H 0.000 . 5.000 3.466 3.466 3.466 . 0 0 "[ ]" 1
358 1 33 ILE MG 1 34 ARG H 0.000 . 5.000 1.750 1.750 1.750 . 0 0 "[ ]" 1
359 1 33 ILE MD 1 34 ARG H 0.000 . 5.000 4.003 4.003 4.003 . 0 0 "[ ]" 1
360 1 33 ILE H 1 34 ARG H 0.000 . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1
361 1 34 ARG H 1 35 GLU H 0.000 . 5.000 4.308 4.308 4.308 . 0 0 "[ ]" 1
362 1 34 ARG HA 1 35 GLU H 0.000 . 2.700 2.388 2.388 2.388 . 0 0 "[ ]" 1
363 1 35 GLU H 1 36 SER H 0.000 . 5.000 4.591 4.591 4.591 . 0 0 "[ ]" 1
364 1 35 GLU HA 1 36 SER H 0.000 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 1
365 1 35 GLU QG 1 36 SER H 0.000 . 3.500 3.607 3.607 3.607 0.107 1 0 "[ ]" 1
366 1 35 GLU HB3 1 36 SER H 0.000 . 5.000 3.353 3.353 3.353 . 0 0 "[ ]" 1
367 1 35 GLU HB2 1 36 SER H 0.000 . 5.000 4.382 4.382 4.382 . 0 0 "[ ]" 1
368 1 36 SER HA 1 37 GLU H 0.000 . 3.500 2.195 2.195 2.195 . 0 0 "[ ]" 1
369 1 36 SER HB2 1 37 GLU H 0.000 . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 1
370 1 36 SER HB3 1 37 GLU H 0.000 . 5.000 3.347 3.347 3.347 . 0 0 "[ ]" 1
371 1 37 GLU H 1 38 THR H 0.000 . 3.500 2.584 2.584 2.584 . 0 0 "[ ]" 1
372 1 37 GLU HA 1 38 THR H 0.000 . 3.500 3.136 3.136 3.136 . 0 0 "[ ]" 1
373 1 37 GLU QG 1 38 THR H 0.000 . 5.000 4.383 4.383 4.383 . 0 0 "[ ]" 1
374 1 37 GLU QB 1 38 THR H 0.000 . 3.500 3.549 3.549 3.549 0.049 1 0 "[ ]" 1
375 1 38 THR H 1 39 THR H 0.000 . 2.700 2.420 2.420 2.420 . 0 0 "[ ]" 1
376 1 38 THR HA 1 39 THR H 0.000 . 3.500 3.531 3.531 3.531 0.031 1 0 "[ ]" 1
377 1 38 THR HB 1 39 THR H 0.000 . 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1
378 1 38 THR MG 1 39 THR H 0.000 . 3.500 1.820 1.820 1.820 . 0 0 "[ ]" 1
379 1 39 THR H 1 40 LYS H 0.000 . 5.000 4.468 4.468 4.468 . 0 0 "[ ]" 1
380 1 39 THR HA 1 40 LYS H 0.000 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 1
381 1 39 THR HB 1 40 LYS H 0.000 . 5.000 3.711 3.711 3.711 . 0 0 "[ ]" 1
382 1 39 THR MG 1 40 LYS H 0.000 . 2.700 2.475 2.475 2.475 . 0 0 "[ ]" 1
383 1 40 LYS HA 1 41 GLY H 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1
384 1 40 LYS H 1 41 GLY H 0.000 . 3.500 2.840 2.840 2.840 . 0 0 "[ ]" 1
385 1 40 LYS QB 1 41 GLY H 0.000 . 2.700 2.588 2.588 2.588 . 0 0 "[ ]" 1
386 1 40 LYS QG 1 41 GLY H 0.000 . 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1
387 1 41 GLY H 1 42 ALA H 0.000 . 2.700 2.657 2.657 2.657 . 0 0 "[ ]" 1
388 1 41 GLY HA2 1 42 ALA H 0.000 . 2.700 2.437 2.437 2.437 . 0 0 "[ ]" 1
389 1 42 ALA H 1 43 TYR H 0.000 . 5.000 4.377 4.377 4.377 . 0 0 "[ ]" 1
390 1 42 ALA H 1 43 TYR HA 0.000 . 5.000 5.090 5.090 5.090 0.090 1 0 "[ ]" 1
391 1 42 ALA HA 1 43 TYR H 0.000 . 2.700 2.828 2.828 2.828 0.128 1 0 "[ ]" 1
392 1 42 ALA MB 1 43 TYR H 0.000 . 2.700 1.807 1.807 1.807 . 0 0 "[ ]" 1
393 1 43 TYR H 1 44 SER H 0.000 . 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
394 1 43 TYR HA 1 44 SER H 0.000 . 2.700 2.716 2.716 2.716 0.016 1 0 "[ ]" 1
395 1 43 TYR HB3 1 44 SER H 0.000 . 5.000 2.150 2.150 2.150 . 0 0 "[ ]" 1
396 1 43 TYR HB2 1 44 SER H 0.000 . 5.000 3.650 3.650 3.650 . 0 0 "[ ]" 1
397 1 44 SER HA 1 45 LEU H 0.000 . 2.700 2.357 2.357 2.357 . 0 0 "[ ]" 1
398 1 44 SER HB3 1 45 LEU H 0.000 . 3.500 3.640 3.640 3.640 0.140 1 0 "[ ]" 1
399 1 44 SER HB2 1 45 LEU H 0.000 . 5.000 3.706 3.706 3.706 . 0 0 "[ ]" 1
400 1 45 LEU HA 1 46 SER H 0.000 . 2.700 2.307 2.307 2.307 . 0 0 "[ ]" 1
401 1 45 LEU QB 1 46 SER H 0.000 . 5.000 4.038 4.038 4.038 . 0 0 "[ ]" 1
402 1 45 LEU HG 1 46 SER H 0.000 . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1
403 1 45 LEU MD1 1 46 SER H 0.000 . 3.500 3.441 3.441 3.441 . 0 0 "[ ]" 1
404 1 45 LEU MD2 1 46 SER H 0.000 . 5.000 5.112 5.112 5.112 0.112 1 0 "[ ]" 1
405 1 46 SER HA 1 47 ILE H 0.000 . 2.700 2.370 2.370 2.370 . 0 0 "[ ]" 1
406 1 46 SER HB2 1 47 ILE H 0.000 . 3.500 3.173 3.173 3.173 . 0 0 "[ ]" 1
407 1 46 SER HB3 1 47 ILE H 0.000 . 3.500 2.980 2.980 2.980 . 0 0 "[ ]" 1
408 1 47 ILE HA 1 48 ARG H 0.000 . 2.700 2.311 2.311 2.311 . 0 0 "[ ]" 1
409 1 47 ILE MG 1 48 ARG H 0.000 . 5.000 4.180 4.180 4.180 . 0 0 "[ ]" 1
410 1 47 ILE MD 1 48 ARG H 0.000 . 5.000 4.286 4.286 4.286 . 0 0 "[ ]" 1
411 1 48 ARG H 1 49 ASP H 0.000 . 5.000 4.431 4.431 4.431 . 0 0 "[ ]" 1
412 1 48 ARG HA 1 49 ASP H 0.000 . 2.700 2.222 2.222 2.222 . 0 0 "[ ]" 1
413 1 48 ARG QD 1 49 ASP H 0.000 . 3.500 2.551 2.551 2.551 . 0 0 "[ ]" 1
414 1 49 ASP HA 1 50 TRP H 0.000 . 2.700 2.306 2.306 2.306 . 0 0 "[ ]" 1
415 1 50 TRP H 1 51 ASP H 0.000 . 5.000 4.656 4.656 4.656 . 0 0 "[ ]" 1
416 1 50 TRP HE1 1 51 ASP H 0.000 . 5.000 3.945 3.945 3.945 . 0 0 "[ ]" 1
417 1 50 TRP HA 1 51 ASP H 0.000 . 2.700 2.419 2.419 2.419 . 0 0 "[ ]" 1
418 1 50 TRP HB3 1 51 ASP H 0.000 . 5.000 3.906 3.906 3.906 . 0 0 "[ ]" 1
419 1 50 TRP HB2 1 51 ASP H 0.000 . 5.000 3.753 3.753 3.753 . 0 0 "[ ]" 1
420 1 50 TRP HZ3 1 51 ASP H 0.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
421 1 51 ASP H 1 52 ASP H 0.000 . 5.000 4.458 4.458 4.458 . 0 0 "[ ]" 1
422 1 52 ASP H 1 53 MET H 0.000 . 3.500 3.306 3.306 3.306 . 0 0 "[ ]" 1
423 1 52 ASP H 1 53 MET ME 0.000 . 5.000 1.892 1.892 1.892 . 0 0 "[ ]" 1
424 1 53 MET H 1 54 LYS H 0.000 . 2.700 1.868 1.868 1.868 . 0 0 "[ ]" 1
425 1 53 MET H 1 54 LYS HA 0.000 . 5.000 4.522 4.522 4.522 . 0 0 "[ ]" 1
426 1 53 MET H 1 54 LYS QG 0.000 . 5.000 2.883 2.883 2.883 . 0 0 "[ ]" 1
427 1 53 MET HA 1 54 LYS H 0.000 . 3.500 3.088 3.088 3.088 . 0 0 "[ ]" 1
428 1 53 MET HB3 1 54 LYS H 0.000 . 5.000 4.508 4.508 4.508 . 0 0 "[ ]" 1
429 1 53 MET HB2 1 54 LYS H 0.000 . 5.000 4.549 4.549 4.549 . 0 0 "[ ]" 1
430 1 53 MET ME 1 54 LYS H 0.000 . 3.500 3.560 3.560 3.560 0.060 1 0 "[ ]" 1
431 1 54 LYS H 1 55 GLY H 0.000 . 2.700 1.869 1.869 1.869 . 0 0 "[ ]" 1
432 1 54 LYS H 1 55 GLY HA3 0.000 . 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1
433 1 54 LYS QG 1 55 GLY H 0.000 . 3.500 2.098 2.098 2.098 . 0 0 "[ ]" 1
434 1 54 LYS HA 1 55 GLY H 0.000 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 1
435 1 55 GLY H 1 56 ASP H 0.000 . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1
436 1 55 GLY HA2 1 56 ASP H 0.000 . 2.700 2.758 2.758 2.758 0.058 1 0 "[ ]" 1
437 1 55 GLY HA3 1 56 ASP H 0.000 . 3.500 2.467 2.467 2.467 . 0 0 "[ ]" 1
438 1 56 ASP H 1 57 HIS H 0.000 . 5.000 4.628 4.628 4.628 . 0 0 "[ ]" 1
439 1 56 ASP HA 1 57 HIS H 0.000 . 2.700 2.523 2.523 2.523 . 0 0 "[ ]" 1
440 1 56 ASP HB3 1 57 HIS H 0.000 . 5.000 2.587 2.587 2.587 . 0 0 "[ ]" 1
441 1 56 ASP HB2 1 57 HIS H 0.000 . 3.500 3.095 3.095 3.095 . 0 0 "[ ]" 1
442 1 57 HIS HB3 1 58 VAL H 0.000 . 3.500 2.077 2.077 2.077 . 0 0 "[ ]" 1
443 1 57 HIS HB2 1 58 VAL H 0.000 . 3.500 3.574 3.574 3.574 0.074 1 0 "[ ]" 1
444 1 57 HIS H 1 58 VAL MG2 0.000 . 5.000 3.766 3.766 3.766 . 0 0 "[ ]" 1
445 1 58 VAL HA 1 59 LYS H 0.000 . 2.700 2.168 2.168 2.168 . 0 0 "[ ]" 1
446 1 58 VAL MG2 1 59 LYS H 0.000 . 3.500 3.545 3.545 3.545 0.045 1 0 "[ ]" 1
447 1 58 VAL MG1 1 59 LYS H 0.000 . 3.500 2.717 2.717 2.717 . 0 0 "[ ]" 1
448 1 59 LYS HA 1 60 HIS H 0.000 . 2.700 2.779 2.779 2.779 0.079 1 0 "[ ]" 1
449 1 60 HIS H 1 61 TYR H 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1
450 1 60 HIS HA 1 61 TYR H 0.000 . 2.700 2.265 2.265 2.265 . 0 0 "[ ]" 1
451 1 60 HIS HB2 1 61 TYR H 0.000 . 3.500 3.585 3.585 3.585 0.085 1 0 "[ ]" 1
452 1 60 HIS HB3 1 61 TYR H 0.000 . 3.500 2.870 2.870 2.870 . 0 0 "[ ]" 1
453 1 61 TYR H 1 62 LYS H 0.000 . 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
454 1 61 TYR HA 1 62 LYS H 0.000 . 2.700 2.266 2.266 2.266 . 0 0 "[ ]" 1
455 1 61 TYR QB 1 62 LYS H 0.000 . 5.000 3.776 3.776 3.776 . 0 0 "[ ]" 1
456 1 62 LYS H 1 63 ILE H 0.000 . 5.000 4.505 4.505 4.505 . 0 0 "[ ]" 1
457 1 62 LYS HA 1 63 ILE H 0.000 . 3.500 2.172 2.172 2.172 . 0 0 "[ ]" 1
458 1 63 ILE H 1 64 ARG H 0.000 . 5.000 4.578 4.578 4.578 . 0 0 "[ ]" 1
459 1 63 ILE HA 1 64 ARG H 0.000 . 2.700 2.230 2.230 2.230 . 0 0 "[ ]" 1
460 1 64 ARG H 1 65 LYS H 0.000 . 5.000 4.465 4.465 4.465 . 0 0 "[ ]" 1
461 1 64 ARG HA 1 65 LYS H 0.000 . 2.700 2.664 2.664 2.664 . 0 0 "[ ]" 1
462 1 64 ARG QD 1 65 LYS H 0.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1
463 1 65 LYS H 1 66 LEU H 0.000 . 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 1
464 1 65 LYS H 1 66 LEU HA 0.000 . 5.000 4.612 4.612 4.612 . 0 0 "[ ]" 1
465 1 65 LYS H 1 66 LEU MD2 0.000 . 5.000 4.317 4.317 4.317 . 0 0 "[ ]" 1
466 1 65 LYS HA 1 66 LEU H 0.000 . 2.700 2.176 2.176 2.176 . 0 0 "[ ]" 1
467 1 65 LYS HG3 1 66 LEU H 0.000 . 5.000 3.154 3.154 3.154 . 0 0 "[ ]" 1
468 1 65 LYS HG2 1 66 LEU H 0.000 . 5.000 2.747 2.747 2.747 . 0 0 "[ ]" 1
469 1 66 LEU H 1 67 ASP H 0.000 . 5.000 4.649 4.649 4.649 . 0 0 "[ ]" 1
470 1 66 LEU HA 1 67 ASP H 0.000 . 2.700 2.263 2.263 2.263 . 0 0 "[ ]" 1
471 1 66 LEU QB 1 67 ASP H 0.000 . 3.500 2.864 2.864 2.864 . 0 0 "[ ]" 1
472 1 66 LEU HG 1 67 ASP H 0.000 . 5.000 4.811 4.811 4.811 . 0 0 "[ ]" 1
473 1 66 LEU MD1 1 67 ASP H 0.000 . 5.000 2.933 2.933 2.933 . 0 0 "[ ]" 1
474 1 66 LEU MD2 1 67 ASP H 0.000 . 5.000 4.713 4.713 4.713 . 0 0 "[ ]" 1
475 1 67 ASP H 1 68 ASN H 0.000 . 3.500 2.400 2.400 2.400 . 0 0 "[ ]" 1
476 1 67 ASP H 1 68 ASN HD21 0.000 . 5.000 3.737 3.737 3.737 . 0 0 "[ ]" 1
477 1 67 ASP HA 1 68 ASN H 0.000 . 3.500 3.411 3.411 3.411 . 0 0 "[ ]" 1
478 1 67 ASP HB3 1 68 ASN H 0.000 . 3.500 3.533 3.533 3.533 0.033 1 0 "[ ]" 1
479 1 67 ASP HB2 1 68 ASN H 0.000 . 3.500 3.354 3.354 3.354 . 0 0 "[ ]" 1
480 1 68 ASN H 1 69 GLY H 0.000 . 2.700 2.334 2.334 2.334 . 0 0 "[ ]" 1
481 1 68 ASN H 1 69 GLY HA2 0.000 . 5.000 4.760 4.760 4.760 . 0 0 "[ ]" 1
482 1 68 ASN H 1 69 GLY HA3 0.000 . 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1
483 1 68 ASN HA 1 69 GLY H 0.000 . 3.500 3.354 3.354 3.354 . 0 0 "[ ]" 1
484 1 68 ASN QB 1 69 GLY H 0.000 . 3.500 3.202 3.202 3.202 . 0 0 "[ ]" 1
485 1 69 GLY H 1 70 GLY H 0.000 . 3.500 2.934 2.934 2.934 . 0 0 "[ ]" 1
486 1 69 GLY HA2 1 70 GLY H 0.000 . 2.700 2.357 2.357 2.357 . 0 0 "[ ]" 1
487 1 70 GLY H 1 71 TYR H 0.000 . 3.500 3.367 3.367 3.367 . 0 0 "[ ]" 1
488 1 70 GLY H 1 71 TYR QD 0.000 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
489 1 70 GLY HA2 1 71 TYR H 0.000 . 2.700 2.385 2.385 2.385 . 0 0 "[ ]" 1
490 1 71 TYR QD 1 72 TYR H 0.000 . 3.500 3.072 3.072 3.072 . 0 0 "[ ]" 1
491 1 71 TYR HA 1 72 TYR H 0.000 . 2.700 2.224 2.224 2.224 . 0 0 "[ ]" 1
492 1 71 TYR HA 1 72 TYR QD 0.000 . 5.000 3.713 3.713 3.713 . 0 0 "[ ]" 1
493 1 71 TYR HA 1 72 TYR QE 0.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
494 1 71 TYR HB3 1 72 TYR H 0.000 . 5.000 3.577 3.577 3.577 . 0 0 "[ ]" 1
495 1 71 TYR HB2 1 72 TYR H 0.000 . 5.000 4.511 4.511 4.511 . 0 0 "[ ]" 1
496 1 71 TYR H 1 72 TYR H 0.000 . 5.000 4.556 4.556 4.556 . 0 0 "[ ]" 1
497 1 72 TYR H 1 73 ILE H 0.000 . 5.000 4.241 4.241 4.241 . 0 0 "[ ]" 1
498 1 72 TYR H 1 73 ILE HA 0.000 . 5.000 4.606 4.606 4.606 . 0 0 "[ ]" 1
499 1 72 TYR QD 1 73 ILE H 0.000 . 5.000 3.960 3.960 3.960 . 0 0 "[ ]" 1
500 1 72 TYR HA 1 73 ILE H 0.000 . 3.500 2.243 2.243 2.243 . 0 0 "[ ]" 1
501 1 72 TYR HB2 1 73 ILE H 0.000 . 5.000 3.358 3.358 3.358 . 0 0 "[ ]" 1
502 1 72 TYR HB3 1 73 ILE H 0.000 . 5.000 4.341 4.341 4.341 . 0 0 "[ ]" 1
503 1 73 ILE H 1 74 THR H 0.000 . 3.500 2.186 2.186 2.186 . 0 0 "[ ]" 1
504 1 73 ILE HA 1 74 THR H 0.000 . 5.000 3.438 3.438 3.438 . 0 0 "[ ]" 1
505 1 73 ILE HA 1 74 THR MG 0.000 . 5.000 4.242 4.242 4.242 . 0 0 "[ ]" 1
506 1 73 ILE HB 1 74 THR H 0.000 . 3.500 2.958 2.958 2.958 . 0 0 "[ ]" 1
507 1 73 ILE QG 1 74 THR H 0.000 . 5.000 3.363 3.363 3.363 . 0 0 "[ ]" 1
508 1 73 ILE MG 1 74 THR H 0.000 . 5.000 4.106 4.106 4.106 . 0 0 "[ ]" 1
509 1 73 ILE MG 1 74 THR MG 0.000 . 5.000 3.620 3.620 3.620 . 0 0 "[ ]" 1
510 1 73 ILE MD 1 74 THR H 0.000 . 5.000 4.577 4.577 4.577 . 0 0 "[ ]" 1
511 1 74 THR HA 1 75 THR H 0.000 . 2.700 2.242 2.242 2.242 . 0 0 "[ ]" 1
512 1 74 THR HB 1 75 THR H 0.000 . 3.500 3.664 3.664 3.664 0.164 1 0 "[ ]" 1
513 1 74 THR MG 1 75 THR H 0.000 . 5.000 4.285 4.285 4.285 . 0 0 "[ ]" 1
514 1 75 THR H 1 76 ARG H 0.000 . 3.500 2.759 2.759 2.759 . 0 0 "[ ]" 1
515 1 75 THR MG 1 76 ARG H 0.000 . 5.000 4.029 4.029 4.029 . 0 0 "[ ]" 1
516 1 75 THR HA 1 76 ARG H 0.000 . 3.500 3.349 3.349 3.349 . 0 0 "[ ]" 1
517 1 76 ARG H 1 77 ALA H 0.000 . 3.500 2.565 2.565 2.565 . 0 0 "[ ]" 1
518 1 76 ARG H 1 77 ALA MB 0.000 . 5.000 4.472 4.472 4.472 . 0 0 "[ ]" 1
519 1 76 ARG HA 1 77 ALA H 0.000 . 3.500 3.467 3.467 3.467 . 0 0 "[ ]" 1
520 1 77 ALA H 1 78 GLN HA 0.000 . 5.000 4.711 4.711 4.711 . 0 0 "[ ]" 1
521 1 77 ALA HA 1 78 GLN H 0.000 . 2.700 2.180 2.180 2.180 . 0 0 "[ ]" 1
522 1 77 ALA MB 1 78 GLN H 0.000 . 3.500 3.118 3.118 3.118 . 0 0 "[ ]" 1
523 1 78 GLN H 1 79 PHE H 0.000 . 5.000 4.456 4.456 4.456 . 0 0 "[ ]" 1
524 1 78 GLN HA 1 79 PHE H 0.000 . 2.700 2.567 2.567 2.567 . 0 0 "[ ]" 1
525 1 78 GLN HA 1 79 PHE QD 0.000 . 5.000 2.655 2.655 2.655 . 0 0 "[ ]" 1
526 1 78 GLN HG2 1 79 PHE H 0.000 . 5.000 4.229 4.229 4.229 . 0 0 "[ ]" 1
527 1 78 GLN HG3 1 79 PHE H 0.000 . 5.000 4.404 4.404 4.404 . 0 0 "[ ]" 1
528 1 78 GLN HB2 1 79 PHE H 0.000 . 3.500 2.272 2.272 2.272 . 0 0 "[ ]" 1
529 1 78 GLN HB3 1 79 PHE H 0.000 . 3.500 3.424 3.424 3.424 . 0 0 "[ ]" 1
530 1 79 PHE QD 1 80 GLU H 0.000 . 3.500 3.492 3.492 3.492 . 0 0 "[ ]" 1
531 1 79 PHE HA 1 80 GLU H 0.000 . 2.700 2.761 2.761 2.761 0.061 1 0 "[ ]" 1
532 1 79 PHE H 1 80 GLU H 0.000 . 5.000 4.348 4.348 4.348 . 0 0 "[ ]" 1
533 1 79 PHE QB 1 80 GLU H 0.000 . 3.500 1.872 1.872 1.872 . 0 0 "[ ]" 1
534 1 80 GLU H 1 81 THR H 0.000 . 3.500 2.242 2.242 2.242 . 0 0 "[ ]" 1
535 1 80 GLU HA 1 81 THR H 0.000 . 5.000 3.534 3.534 3.534 . 0 0 "[ ]" 1
536 1 80 GLU HG3 1 81 THR H 0.000 . 3.500 3.308 3.308 3.308 . 0 0 "[ ]" 1
537 1 80 GLU HG2 1 81 THR H 0.000 . 3.500 1.855 1.855 1.855 . 0 0 "[ ]" 1
538 1 80 GLU QB 1 81 THR H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1
539 1 81 THR H 1 82 LEU H 0.000 . 5.000 4.387 4.387 4.387 . 0 0 "[ ]" 1
540 1 81 THR HA 1 82 LEU H 0.000 . 3.500 2.649 2.649 2.649 . 0 0 "[ ]" 1
541 1 81 THR MG 1 82 LEU H 0.000 . 3.500 3.673 3.673 3.673 0.173 1 0 "[ ]" 1
542 1 81 THR HG1 1 82 LEU H 0.000 . 5.000 2.718 2.718 2.718 . 0 0 "[ ]" 1
543 1 82 LEU H 1 83 GLN H 0.000 . 3.500 2.325 2.325 2.325 . 0 0 "[ ]" 1
544 1 82 LEU H 1 83 GLN HA 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1
545 1 82 LEU HA 1 83 GLN H 0.000 . 5.000 3.475 3.475 3.475 . 0 0 "[ ]" 1
546 1 82 LEU QB 1 83 GLN H 0.000 . 3.500 2.853 2.853 2.853 . 0 0 "[ ]" 1
547 1 82 LEU HG 1 83 GLN H 0.000 . 5.000 4.411 4.411 4.411 . 0 0 "[ ]" 1
548 1 82 LEU MD2 1 83 GLN H 0.000 . 5.000 4.982 4.982 4.982 . 0 0 "[ ]" 1
549 1 82 LEU MD1 1 83 GLN H 0.000 . 5.000 4.198 4.198 4.198 . 0 0 "[ ]" 1
550 1 83 GLN H 1 84 GLN H 0.000 . 3.500 2.447 2.447 2.447 . 0 0 "[ ]" 1
551 1 83 GLN HA 1 84 GLN H 0.000 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1
552 1 84 GLN H 1 85 LEU H 0.000 . 3.500 2.544 2.544 2.544 . 0 0 "[ ]" 1
553 1 84 GLN HA 1 85 LEU H 0.000 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 1
554 1 84 GLN QB 1 85 LEU H 0.000 . 3.500 2.734 2.734 2.734 . 0 0 "[ ]" 1
555 1 84 GLN QG 1 85 LEU H 0.000 . 5.000 4.420 4.420 4.420 . 0 0 "[ ]" 1
556 1 85 LEU H 1 86 VAL HA 0.000 . 5.000 5.108 5.108 5.108 0.108 1 0 "[ ]" 1
557 1 85 LEU H 1 86 VAL MG1 0.000 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1
558 1 85 LEU H 1 86 VAL MG2 0.000 . 5.000 3.614 3.614 3.614 . 0 0 "[ ]" 1
559 1 85 LEU HA 1 86 VAL MG1 0.000 . 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 1
560 1 85 LEU MD2 1 86 VAL H 0.000 . 5.000 3.502 3.502 3.502 . 0 0 "[ ]" 1
561 1 85 LEU MD1 1 86 VAL H 0.000 . 3.500 3.542 3.542 3.542 0.042 1 0 "[ ]" 1
562 1 85 LEU MD1 1 86 VAL HB 0.000 . 5.000 4.788 4.788 4.788 . 0 0 "[ ]" 1
563 1 85 LEU MD1 1 86 VAL MG2 0.000 . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1
564 1 87 GLN HA 1 88 HIS H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1
565 1 87 GLN QG 1 88 HIS H 0.000 . 3.500 3.616 3.616 3.616 0.116 1 0 "[ ]" 1
566 1 87 GLN HB3 1 88 HIS H 0.000 . 3.500 2.439 2.439 2.439 . 0 0 "[ ]" 1
567 1 87 GLN HB2 1 88 HIS H 0.000 . 3.500 3.706 3.706 3.706 0.206 1 0 "[ ]" 1
568 1 88 HIS H 1 89 TYR H 0.000 . 2.700 2.469 2.469 2.469 . 0 0 "[ ]" 1
569 1 88 HIS H 1 89 TYR HA 0.000 . 5.000 5.141 5.141 5.141 0.141 1 0 "[ ]" 1
570 1 88 HIS H 1 89 TYR QE 0.000 . 5.000 5.094 5.094 5.094 0.094 1 0 "[ ]" 1
571 1 88 HIS HA 1 89 TYR H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1
572 1 88 HIS HB2 1 89 TYR H 0.000 . 3.500 3.571 3.571 3.571 0.071 1 0 "[ ]" 1
573 1 88 HIS HB3 1 89 TYR H 0.000 . 3.500 2.549 2.549 2.549 . 0 0 "[ ]" 1
574 1 89 TYR H 1 90 SER H 0.000 . 3.500 2.510 2.510 2.510 . 0 0 "[ ]" 1
575 1 89 TYR HB3 1 90 SER H 0.000 . 5.000 3.875 3.875 3.875 . 0 0 "[ ]" 1
576 1 89 TYR HB2 1 90 SER H 0.000 . 5.000 3.064 3.064 3.064 . 0 0 "[ ]" 1
577 1 89 TYR HA 1 90 SER H 0.000 . 3.500 3.440 3.440 3.440 . 0 0 "[ ]" 1
578 1 90 SER H 1 91 GLU QB 0.000 . 5.000 4.984 4.984 4.984 . 0 0 "[ ]" 1
579 1 90 SER H 1 91 GLU HG3 0.000 . 5.000 4.480 4.480 4.480 . 0 0 "[ ]" 1
580 1 90 SER H 1 91 GLU HG2 0.000 . 5.000 4.605 4.605 4.605 . 0 0 "[ ]" 1
581 1 90 SER HA 1 91 GLU H 0.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 1
582 1 90 SER HB3 1 91 GLU H 0.000 . 3.500 3.126 3.126 3.126 . 0 0 "[ ]" 1
583 1 90 SER HB2 1 91 GLU H 0.000 . 3.500 3.217 3.217 3.217 . 0 0 "[ ]" 1
584 1 91 GLU H 1 92 ARG HB2 0.000 . 5.000 4.808 4.808 4.808 . 0 0 "[ ]" 1
585 1 91 GLU H 1 92 ARG HG2 0.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1
586 1 91 GLU H 1 92 ARG HG3 0.000 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
587 1 91 GLU HA 1 92 ARG H 0.000 . 3.500 3.432 3.432 3.432 . 0 0 "[ ]" 1
588 1 91 GLU QB 1 92 ARG H 0.000 . 3.500 3.178 3.178 3.178 . 0 0 "[ ]" 1
589 1 91 GLU HG3 1 92 ARG H 0.000 . 5.000 4.361 4.361 4.361 . 0 0 "[ ]" 1
590 1 91 GLU HG2 1 92 ARG H 0.000 . 5.000 4.419 4.419 4.419 . 0 0 "[ ]" 1
591 1 92 ARG H 1 93 ALA H 0.000 . 5.000 4.466 4.466 4.466 . 0 0 "[ ]" 1
592 1 92 ARG HA 1 93 ALA H 0.000 . 2.700 2.383 2.383 2.383 . 0 0 "[ ]" 1
593 1 92 ARG HA 1 93 ALA MB 0.000 . 5.000 4.117 4.117 4.117 . 0 0 "[ ]" 1
594 1 92 ARG HB3 1 93 ALA H 0.000 . 3.500 2.738 2.738 2.738 . 0 0 "[ ]" 1
595 1 92 ARG HB2 1 93 ALA H 0.000 . 3.500 3.489 3.489 3.489 . 0 0 "[ ]" 1
596 1 92 ARG HG2 1 93 ALA H 0.000 . 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 1
597 1 93 ALA H 1 94 ALA H 0.000 . 3.500 2.381 2.381 2.381 . 0 0 "[ ]" 1
598 1 93 ALA HA 1 94 ALA H 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1
599 1 93 ALA MB 1 94 ALA HA 0.000 . 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
600 1 94 ALA H 1 95 GLY HA3 0.000 . 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1
601 1 94 ALA H 1 95 GLY HA2 0.000 . 5.000 4.576 4.576 4.576 . 0 0 "[ ]" 1
602 1 94 ALA HA 1 95 GLY H 0.000 . 3.500 3.453 3.453 3.453 . 0 0 "[ ]" 1
603 1 95 GLY H 1 96 LEU H 0.000 . 3.500 2.118 2.118 2.118 . 0 0 "[ ]" 1
604 1 95 GLY H 1 96 LEU HG 0.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1
605 1 95 GLY HA3 1 96 LEU H 0.000 . 3.500 3.120 3.120 3.120 . 0 0 "[ ]" 1
606 1 95 GLY HA2 1 96 LEU H 0.000 . 3.500 3.488 3.488 3.488 . 0 0 "[ ]" 1
607 1 96 LEU H 1 97 SER H 0.000 . 5.000 4.609 4.609 4.609 . 0 0 "[ ]" 1
608 1 96 LEU QB 1 97 SER H 0.000 . 5.000 2.424 2.424 2.424 . 0 0 "[ ]" 1
609 1 96 LEU HG 1 97 SER H 0.000 . 3.500 2.998 2.998 2.998 . 0 0 "[ ]" 1
610 1 96 LEU MD2 1 97 SER H 0.000 . 5.000 3.970 3.970 3.970 . 0 0 "[ ]" 1
611 1 96 LEU MD1 1 97 SER H 0.000 . 5.000 3.992 3.992 3.992 . 0 0 "[ ]" 1
612 1 96 LEU HA 1 97 SER H 0.000 . 3.500 2.488 2.488 2.488 . 0 0 "[ ]" 1
613 1 97 SER H 1 98 SER H 0.000 . 3.500 3.001 3.001 3.001 . 0 0 "[ ]" 1
614 1 97 SER HA 1 98 SER H 0.000 . 3.500 3.562 3.562 3.562 0.062 1 0 "[ ]" 1
615 1 97 SER QB 1 98 SER H 0.000 . 5.000 2.494 2.494 2.494 . 0 0 "[ ]" 1
616 1 98 SER H 1 99 ARG H 0.000 . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1
617 1 98 SER HA 1 99 ARG H 0.000 . 2.700 2.418 2.418 2.418 . 0 0 "[ ]" 1
618 1 98 SER HB3 1 99 ARG H 0.000 . 5.000 2.898 2.898 2.898 . 0 0 "[ ]" 1
619 1 98 SER HB2 1 99 ARG H 0.000 . 5.000 4.073 4.073 4.073 . 0 0 "[ ]" 1
620 1 99 ARG HA 1 100 LEU H 0.000 . 3.500 2.522 2.522 2.522 . 0 0 "[ ]" 1
621 1 99 ARG QB 1 100 LEU H 0.000 . 5.000 2.216 2.216 2.216 . 0 0 "[ ]" 1
622 1 101 VAL HA 1 102 VAL HA 0.000 . 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1
623 1 101 VAL HA 1 102 VAL HB 0.000 . 5.000 4.338 4.338 4.338 . 0 0 "[ ]" 1
624 1 101 VAL HB 1 102 VAL H 0.000 . 5.000 3.453 3.453 3.453 . 0 0 "[ ]" 1
625 1 101 VAL MG1 1 102 VAL H 0.000 . 5.000 3.424 3.424 3.424 . 0 0 "[ ]" 1
626 1 103 PRO HA 1 104 SER H 0.000 . 5.000 2.824 2.824 2.824 . 0 0 "[ ]" 1
627 1 104 SER HA 1 105 HIS H 0.000 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1
628 1 104 SER HB2 1 105 HIS H 0.000 . 5.000 4.337 4.337 4.337 . 0 0 "[ ]" 1
629 1 105 HIS H 1 106 LYS H 0.000 . 5.000 2.883 2.883 2.883 . 0 0 "[ ]" 1
630 1 105 HIS HD2 1 106 LYS H 0.000 . 3.500 2.434 2.434 2.434 . 0 0 "[ ]" 1
631 1 2 ILE HA 1 7 TRP HH2 0.000 . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1
632 1 2 ILE MG 1 7 TRP HH2 0.000 . 5.000 2.068 2.068 2.068 . 0 0 "[ ]" 1
633 1 3 GLN H 1 7 TRP HH2 0.000 . 3.500 3.513 3.513 3.513 0.013 1 0 "[ ]" 1
634 1 4 ALA MB 1 8 TYR QD 0.000 . 5.000 3.277 3.277 3.277 . 0 0 "[ ]" 1
635 1 6 GLU HA 1 8 TYR H 0.000 . 5.000 4.512 4.512 4.512 . 0 0 "[ ]" 1
636 1 7 TRP H 1 9 PHE QD 0.000 . 5.000 5.074 5.074 5.074 0.074 1 0 "[ ]" 1
637 1 8 TYR QD 1 10 GLY H 0.000 . 5.000 3.601 3.601 3.601 . 0 0 "[ ]" 1
638 1 8 TYR QE 1 10 GLY H 0.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 1
639 1 8 TYR QE 1 10 GLY HA3 0.000 . 5.000 3.958 3.958 3.958 . 0 0 "[ ]" 1
640 1 8 TYR QE 1 10 GLY HA2 0.000 . 5.000 2.546 2.546 2.546 . 0 0 "[ ]" 1
641 1 8 TYR HB2 1 10 GLY H 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
642 1 8 TYR QE 1 11 LYS H 0.000 . 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1
643 1 9 PHE H 1 12 LEU MD2 0.000 . 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1
644 1 9 PHE HB3 1 12 LEU H 0.000 . 5.000 5.071 5.071 5.071 0.071 1 0 "[ ]" 1
645 1 9 PHE HB3 1 12 LEU MD2 0.000 . 5.000 3.116 3.116 3.116 . 0 0 "[ ]" 1
646 1 9 PHE HB2 1 12 LEU H 0.000 . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1
647 1 9 PHE QD 1 12 LEU MD2 0.000 . 2.700 2.401 2.401 2.401 . 0 0 "[ ]" 1
648 1 10 GLY HA3 1 12 LEU H 0.000 . 5.000 4.513 4.513 4.513 . 0 0 "[ ]" 1
649 1 10 GLY H 1 12 LEU MD2 0.000 . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1
650 1 12 LEU HG 1 16 ASP HB2 0.000 . 5.000 3.316 3.316 3.316 . 0 0 "[ ]" 1
651 1 12 LEU HG 1 16 ASP HB3 0.000 . 5.000 2.086 2.086 2.086 . 0 0 "[ ]" 1
652 1 12 LEU MD1 1 16 ASP H 0.000 . 3.500 3.610 3.610 3.610 0.110 1 0 "[ ]" 1
653 1 12 LEU MD1 1 16 ASP HB2 0.000 . 3.500 2.225 2.225 2.225 . 0 0 "[ ]" 1
654 1 12 LEU MD1 1 16 ASP HB3 0.000 . 3.500 1.893 1.893 1.893 . 0 0 "[ ]" 1
655 1 12 LEU MD2 1 16 ASP H 0.000 . 5.000 4.234 4.234 4.234 . 0 0 "[ ]" 1
656 1 13 GLY H 1 16 ASP HB2 0.000 . 5.000 3.248 3.248 3.248 . 0 0 "[ ]" 1
657 1 13 GLY H 1 16 ASP HB3 0.000 . 3.500 2.987 2.987 2.987 . 0 0 "[ ]" 1
658 1 13 GLY H 1 16 ASP H 0.000 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1
659 1 13 GLY H 1 17 ALA H 0.000 . 5.000 3.990 3.990 3.990 . 0 0 "[ ]" 1
660 1 14 ARG H 1 16 ASP H 0.000 . 5.000 4.137 4.137 4.137 . 0 0 "[ ]" 1
661 1 14 ARG H 1 17 ALA MB 0.000 . 5.000 4.569 4.569 4.569 . 0 0 "[ ]" 1
662 1 14 ARG HA 1 16 ASP H 0.000 . 5.000 4.458 4.458 4.458 . 0 0 "[ ]" 1
663 1 14 ARG HA 1 17 ALA H 0.000 . 5.000 3.437 3.437 3.437 . 0 0 "[ ]" 1
664 1 14 ARG HA 1 17 ALA MB 0.000 . 2.700 2.328 2.328 2.328 . 0 0 "[ ]" 1
665 1 14 ARG QB 1 18 GLU QG 0.000 . 5.000 4.632 4.632 4.632 . 0 0 "[ ]" 1
666 1 15 LYS HA 1 17 ALA H 0.000 . 5.000 4.290 4.290 4.290 . 0 0 "[ ]" 1
667 1 16 ASP H 1 19 ARG H 0.000 . 5.000 4.859 4.859 4.859 . 0 0 "[ ]" 1
668 1 16 ASP HA 1 18 GLU H 0.000 . 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1
669 1 16 ASP HA 1 19 ARG H 0.000 . 3.500 3.464 3.464 3.464 . 0 0 "[ ]" 1
670 1 16 ASP HA 1 19 ARG QB 0.000 . 3.500 3.154 3.154 3.154 . 0 0 "[ ]" 1
671 1 16 ASP HA 1 19 ARG QD 0.000 . 5.000 4.752 4.752 4.752 . 0 0 "[ ]" 1
672 1 16 ASP HA 1 20 GLN H 0.000 . 5.000 4.092 4.092 4.092 . 0 0 "[ ]" 1
673 1 17 ALA H 1 19 ARG H 0.000 . 5.000 4.139 4.139 4.139 . 0 0 "[ ]" 1
674 1 17 ALA MB 1 19 ARG H 0.000 . 5.000 4.546 4.546 4.546 . 0 0 "[ ]" 1
675 1 18 GLU QB 1 22 LEU H 0.000 . 5.000 5.017 5.017 5.017 0.017 1 0 "[ ]" 1
676 1 19 ARG H 1 21 LEU H 0.000 . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 1
677 1 20 GLN H 1 22 LEU H 0.000 . 5.000 3.905 3.905 3.905 . 0 0 "[ ]" 1
678 1 21 LEU H 1 23 SER H 0.000 . 5.000 3.685 3.685 3.685 . 0 0 "[ ]" 1
679 1 24 PHE HA 1 26 ASN H 0.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
680 1 26 ASN HA 1 30 THR MG 0.000 . 5.000 4.819 4.819 4.819 . 0 0 "[ ]" 1
681 1 26 ASN H 1 30 THR MG 0.000 . 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
682 1 36 SER HB2 1 38 THR H 0.000 . 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1
683 1 36 SER HB2 1 39 THR H 0.000 . 3.500 3.603 3.603 3.603 0.103 1 0 "[ ]" 1
684 1 36 SER HB3 1 39 THR H 0.000 . 3.500 3.534 3.534 3.534 0.034 1 0 "[ ]" 1
685 1 36 SER HA 1 38 THR H 0.000 . 5.000 3.475 3.475 3.475 . 0 0 "[ ]" 1
686 1 37 GLU H 1 39 THR H 0.000 . 5.000 4.805 4.805 4.805 . 0 0 "[ ]" 1
687 1 37 GLU QB 1 39 THR H 0.000 . 5.000 5.158 5.158 5.158 0.158 1 0 "[ ]" 1
688 1 38 THR H 1 41 GLY HA2 0.000 . 5.000 5.095 5.095 5.095 0.095 1 0 "[ ]" 1
689 1 38 THR MG 1 40 LYS H 0.000 . 5.000 4.991 4.991 4.991 . 0 0 "[ ]" 1
690 1 38 THR MG 1 41 GLY H 0.000 . 5.000 4.968 4.968 4.968 . 0 0 "[ ]" 1
691 1 39 THR H 1 42 ALA MB 0.000 . 3.500 3.539 3.539 3.539 0.039 1 0 "[ ]" 1
692 1 39 THR MG 1 41 GLY H 0.000 . 5.000 1.709 1.709 1.709 . 0 0 "[ ]" 1
693 1 39 THR MG 1 42 ALA H 0.000 . 2.700 1.814 1.814 1.814 . 0 0 "[ ]" 1
694 1 40 LYS H 1 42 ALA H 0.000 . 5.000 4.976 4.976 4.976 . 0 0 "[ ]" 1
695 1 40 LYS QB 1 42 ALA H 0.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1
696 1 50 TRP HE1 1 53 MET H 0.000 . 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1
697 1 50 TRP HE3 1 52 ASP H 0.000 . 5.000 4.447 4.447 4.447 . 0 0 "[ ]" 1
698 1 50 TRP HH2 1 52 ASP HA 0.000 . 3.500 2.298 2.298 2.298 . 0 0 "[ ]" 1
699 1 50 TRP HH2 1 52 ASP H 0.000 . 5.000 3.303 3.303 3.303 . 0 0 "[ ]" 1
700 1 50 TRP HH2 1 52 ASP HB3 0.000 . 3.500 1.827 1.827 1.827 . 0 0 "[ ]" 1
701 1 50 TRP HH2 1 52 ASP HB2 0.000 . 3.500 2.645 2.645 2.645 . 0 0 "[ ]" 1
702 1 50 TRP HZ2 1 52 ASP HA 0.000 . 2.700 2.082 2.082 2.082 . 0 0 "[ ]" 1
703 1 50 TRP HZ2 1 52 ASP H 0.000 . 5.000 4.485 4.485 4.485 . 0 0 "[ ]" 1
704 1 50 TRP HZ2 1 52 ASP HB3 0.000 . 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 1
705 1 50 TRP HZ2 1 52 ASP HB2 0.000 . 5.000 3.806 3.806 3.806 . 0 0 "[ ]" 1
706 1 50 TRP HZ3 1 52 ASP H 0.000 . 5.000 3.273 3.273 3.273 . 0 0 "[ ]" 1
707 1 50 TRP HZ3 1 52 ASP HA 0.000 . 5.000 4.151 4.151 4.151 . 0 0 "[ ]" 1
708 1 51 ASP H 1 53 MET H 0.000 . 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 1
709 1 51 ASP H 1 55 GLY H 0.000 . 3.500 3.226 3.226 3.226 . 0 0 "[ ]" 1
710 1 51 ASP H 1 54 LYS QG 0.000 . 3.500 3.366 3.366 3.366 . 0 0 "[ ]" 1
711 1 51 ASP H 1 54 LYS H 0.000 . 5.000 4.522 4.522 4.522 . 0 0 "[ ]" 1
712 1 52 ASP H 1 54 LYS QG 0.000 . 5.000 4.951 4.951 4.951 . 0 0 "[ ]" 1
713 1 53 MET H 1 55 GLY H 0.000 . 3.500 2.943 2.943 2.943 . 0 0 "[ ]" 1
714 1 53 MET HA 1 55 GLY H 0.000 . 5.000 4.938 4.938 4.938 . 0 0 "[ ]" 1
715 1 53 MET ME 1 55 GLY H 0.000 . 5.000 4.268 4.268 4.268 . 0 0 "[ ]" 1
716 1 58 VAL MG2 1 60 HIS HE1 0.000 . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1
717 1 58 VAL MG1 1 60 HIS HE1 0.000 . 3.500 1.854 1.854 1.854 . 0 0 "[ ]" 1
718 1 65 LYS HG3 1 69 GLY H 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1
719 1 65 LYS HG2 1 69 GLY H 0.000 . 5.000 4.081 4.081 4.081 . 0 0 "[ ]" 1
720 1 66 LEU H 1 70 GLY H 0.000 . 5.000 2.502 2.502 2.502 . 0 0 "[ ]" 1
721 1 66 LEU H 1 70 GLY HA2 0.000 . 5.000 4.230 4.230 4.230 . 0 0 "[ ]" 1
722 1 66 LEU H 1 70 GLY HA3 0.000 . 5.000 3.237 3.237 3.237 . 0 0 "[ ]" 1
723 1 66 LEU HA 1 68 ASN H 0.000 . 3.500 3.660 3.660 3.660 0.160 1 0 "[ ]" 1
724 1 66 LEU QB 1 68 ASN H 0.000 . 3.500 2.181 2.181 2.181 . 0 0 "[ ]" 1
725 1 66 LEU HG 1 68 ASN H 0.000 . 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
726 1 66 LEU HG 1 69 GLY H 0.000 . 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
727 1 66 LEU MD1 1 68 ASN H 0.000 . 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
728 1 66 LEU MD2 1 68 ASN H 0.000 . 5.000 4.893 4.893 4.893 . 0 0 "[ ]" 1
729 1 66 LEU H 1 69 GLY H 0.000 . 5.000 4.180 4.180 4.180 . 0 0 "[ ]" 1
730 1 66 LEU H 1 69 GLY HA2 0.000 . 5.000 4.613 4.613 4.613 . 0 0 "[ ]" 1
731 1 66 LEU QB 1 69 GLY H 0.000 . 2.700 2.614 2.614 2.614 . 0 0 "[ ]" 1
732 1 66 LEU MD1 1 69 GLY H 0.000 . 5.000 4.841 4.841 4.841 . 0 0 "[ ]" 1
733 1 66 LEU MD2 1 69 GLY H 0.000 . 5.000 4.642 4.642 4.642 . 0 0 "[ ]" 1
734 1 66 LEU QB 1 70 GLY H 0.000 . 3.500 2.419 2.419 2.419 . 0 0 "[ ]" 1
735 1 66 LEU MD2 1 70 GLY H 0.000 . 3.500 3.374 3.374 3.374 . 0 0 "[ ]" 1
736 1 67 ASP H 1 69 GLY H 0.000 . 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 1
737 1 67 ASP HA 1 69 GLY H 0.000 . 3.500 3.578 3.578 3.578 0.078 1 0 "[ ]" 1
738 1 67 ASP HB3 1 69 GLY H 0.000 . 5.000 4.957 4.957 4.957 . 0 0 "[ ]" 1
739 1 67 ASP HB2 1 69 GLY H 0.000 . 5.000 5.074 5.074 5.074 0.074 1 0 "[ ]" 1
740 1 68 ASN QB 1 70 GLY H 0.000 . 5.000 5.072 5.072 5.072 0.072 1 0 "[ ]" 1
741 1 66 LEU QD 1 68 ASN HD21 0.000 . 5.000 3.586 3.586 3.586 . 0 0 "[ ]" 1
742 1 66 LEU QD 1 68 ASN HD22 0.000 . 5.000 4.599 4.599 4.599 . 0 0 "[ ]" 1
743 1 72 TYR QD 1 74 THR H 0.000 . 5.000 2.853 2.853 2.853 . 0 0 "[ ]" 1
744 1 72 TYR QE 1 74 THR H 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1
745 1 72 TYR HB2 1 74 THR H 0.000 . 5.000 2.892 2.892 2.892 . 0 0 "[ ]" 1
746 1 72 TYR QD 1 75 THR H 0.000 . 3.500 3.114 3.114 3.114 . 0 0 "[ ]" 1
747 1 72 TYR QD 1 75 THR MG 0.000 . 2.700 2.820 2.820 2.820 0.120 1 0 "[ ]" 1
748 1 72 TYR QE 1 75 THR H 0.000 . 3.500 3.515 3.515 3.515 0.015 1 0 "[ ]" 1
749 1 72 TYR QE 1 75 THR MG 0.000 . 2.700 1.927 1.927 1.927 . 0 0 "[ ]" 1
750 1 72 TYR QD 1 76 ARG H 0.000 . 5.000 4.431 4.431 4.431 . 0 0 "[ ]" 1
751 1 74 THR HA 1 76 ARG H 0.000 . 5.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
752 1 74 THR HA 1 77 ALA H 0.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1
753 1 74 THR MG 1 76 ARG H 0.000 . 3.500 3.530 3.530 3.530 0.030 1 0 "[ ]" 1
754 1 74 THR MG 1 77 ALA H 0.000 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 1
755 1 75 THR H 1 77 ALA H 0.000 . 5.000 4.497 4.497 4.497 . 0 0 "[ ]" 1
756 1 75 THR HA 1 77 ALA H 0.000 . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 1
757 1 75 THR HA 1 78 GLN HE21 0.000 . 3.500 3.210 3.210 3.210 . 0 0 "[ ]" 1
758 1 75 THR HA 1 78 GLN HE22 0.000 . 3.500 2.433 2.433 2.433 . 0 0 "[ ]" 1
759 1 75 THR HB 1 78 GLN HE21 0.000 . 5.000 5.043 5.043 5.043 0.043 1 0 "[ ]" 1
760 1 75 THR HB 1 78 GLN HE22 0.000 . 5.000 3.618 3.618 3.618 . 0 0 "[ ]" 1
761 1 75 THR MG 1 77 ALA H 0.000 . 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1
762 1 75 THR MG 1 78 GLN HE21 0.000 . 5.000 4.900 4.900 4.900 . 0 0 "[ ]" 1
763 1 75 THR MG 1 78 GLN HE22 0.000 . 5.000 4.214 4.214 4.214 . 0 0 "[ ]" 1
764 1 77 ALA MB 1 79 PHE HZ 0.000 . 3.500 3.527 3.527 3.527 0.027 1 0 "[ ]" 1
765 1 79 PHE HA 1 81 THR H 0.000 . 5.000 4.664 4.664 4.664 . 0 0 "[ ]" 1
766 1 79 PHE QB 1 81 THR H 0.000 . 5.000 2.684 2.684 2.684 . 0 0 "[ ]" 1
767 1 81 THR H 1 84 GLN H 0.000 . 5.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
768 1 81 THR H 1 85 LEU H 0.000 . 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
769 1 81 THR H 1 84 GLN HA 0.000 . 5.000 5.160 5.160 5.160 0.160 1 0 "[ ]" 1
770 1 81 THR H 1 84 GLN HG2 0.000 . 5.000 3.768 3.768 3.768 . 0 0 "[ ]" 1
771 1 81 THR HA 1 83 GLN H 0.000 . 5.000 4.414 4.414 4.414 . 0 0 "[ ]" 1
772 1 81 THR HB 1 83 GLN H 0.000 . 5.000 4.073 4.073 4.073 . 0 0 "[ ]" 1
773 1 81 THR HB 1 84 GLN H 0.000 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1
774 1 81 THR MG 1 83 GLN H 0.000 . 3.500 3.405 3.405 3.405 . 0 0 "[ ]" 1
775 1 81 THR MG 1 84 GLN H 0.000 . 3.500 2.178 2.178 2.178 . 0 0 "[ ]" 1
776 1 81 THR MG 1 85 LEU H 0.000 . 3.500 3.695 3.695 3.695 0.195 1 0 "[ ]" 1
777 1 81 THR MG 1 84 GLN HB3 0.000 . 3.500 3.208 3.208 3.208 . 0 0 "[ ]" 1
778 1 81 THR MG 1 84 GLN HB2 0.000 . 3.500 1.775 1.775 1.775 . 0 0 "[ ]" 1
779 1 81 THR MG 1 84 GLN HG3 0.000 . 5.000 2.842 2.842 2.842 . 0 0 "[ ]" 1
780 1 81 THR MG 1 84 GLN HG2 0.000 . 5.000 1.704 1.704 1.704 . 0 0 "[ ]" 1
781 1 81 THR HG1 1 83 GLN H 0.000 . 5.000 1.783 1.783 1.783 . 0 0 "[ ]" 1
782 1 81 THR HG1 1 84 GLN H 0.000 . 3.500 2.023 2.023 2.023 . 0 0 "[ ]" 1
783 1 81 THR HG1 1 85 LEU H 0.000 . 5.000 4.142 4.142 4.142 . 0 0 "[ ]" 1
784 1 81 THR HG1 1 84 GLN HA 0.000 . 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 1
785 1 81 THR HG1 1 84 GLN HB3 0.000 . 5.000 5.109 5.109 5.109 0.109 1 0 "[ ]" 1
786 1 81 THR HG1 1 84 GLN HB2 0.000 . 5.000 3.537 3.537 3.537 . 0 0 "[ ]" 1
787 1 81 THR HG1 1 84 GLN HG3 0.000 . 5.000 5.000 5.000 5.000 0.000 1 0 "[ ]" 1
788 1 81 THR HG1 1 84 GLN HG2 0.000 . 5.000 3.337 3.337 3.337 . 0 0 "[ ]" 1
789 1 81 THR HG1 1 84 GLN HE21 0.000 . 5.000 3.363 3.363 3.363 . 0 0 "[ ]" 1
790 1 81 THR HG1 1 84 GLN HE22 0.000 . 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
791 1 82 LEU H 1 84 GLN H 0.000 . 5.000 3.872 3.872 3.872 . 0 0 "[ ]" 1
792 1 82 LEU HA 1 85 LEU H 0.000 . 3.500 3.265 3.265 3.265 . 0 0 "[ ]" 1
793 1 82 LEU MD2 1 85 LEU MD1 0.000 . 5.000 3.846 3.846 3.846 . 0 0 "[ ]" 1
794 1 83 GLN H 1 85 LEU H 0.000 . 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
795 1 83 GLN HA 1 86 VAL MG2 0.000 . 5.000 1.742 1.742 1.742 . 0 0 "[ ]" 1
796 1 83 GLN HA 1 86 VAL MG1 0.000 . 5.000 2.952 2.952 2.952 . 0 0 "[ ]" 1
797 1 84 GLN HA 1 87 GLN HB3 0.000 . 3.500 2.747 2.747 2.747 . 0 0 "[ ]" 1
798 1 84 GLN HA 1 87 GLN HB2 0.000 . 3.500 2.664 2.664 2.664 . 0 0 "[ ]" 1
799 1 84 GLN H 1 86 VAL MG2 0.000 . 5.000 3.783 3.783 3.783 . 0 0 "[ ]" 1
800 1 84 GLN H 1 86 VAL MG1 0.000 . 5.000 4.901 4.901 4.901 . 0 0 "[ ]" 1
801 1 85 LEU HA 1 88 HIS HB3 0.000 . 5.000 3.180 3.180 3.180 . 0 0 "[ ]" 1
802 1 85 LEU HA 1 88 HIS HB2 0.000 . 3.500 3.151 3.151 3.151 . 0 0 "[ ]" 1
803 1 85 LEU HA 1 89 TYR QD 0.000 . 3.500 3.180 3.180 3.180 . 0 0 "[ ]" 1
804 1 85 LEU HA 1 89 TYR QE 0.000 . 3.500 3.452 3.452 3.452 . 0 0 "[ ]" 1
805 1 85 LEU HA 1 89 TYR H 0.000 . 3.500 3.719 3.719 3.719 0.219 1 0 "[ ]" 1
806 1 85 LEU HG 1 88 HIS H 0.000 . 5.000 5.117 5.117 5.117 0.117 1 0 "[ ]" 1
807 1 85 LEU MD2 1 89 TYR QD 0.000 . 5.000 4.922 4.922 4.922 . 0 0 "[ ]" 1
808 1 85 LEU MD2 1 89 TYR QE 0.000 . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1
809 1 85 LEU MD1 1 89 TYR QE 0.000 . 2.700 2.683 2.683 2.683 . 0 0 "[ ]" 1
810 1 85 LEU MD1 1 89 TYR QD 0.000 . 2.700 2.708 2.708 2.708 0.008 1 0 "[ ]" 1
811 1 85 LEU MD2 1 87 GLN H 0.000 . 5.000 5.297 5.297 5.297 0.297 1 0 "[ ]" 1
812 1 85 LEU MD1 1 87 GLN H 0.000 . 5.000 4.656 4.656 4.656 . 0 0 "[ ]" 1
813 1 86 VAL HA 1 89 TYR H 0.000 . 5.000 3.396 3.396 3.396 . 0 0 "[ ]" 1
814 1 86 VAL HA 1 89 TYR HB2 0.000 . 3.500 2.515 2.515 2.515 . 0 0 "[ ]" 1
815 1 86 VAL MG2 1 88 HIS H 0.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
816 1 86 VAL MG2 1 89 TYR H 0.000 . 5.000 5.064 5.064 5.064 0.064 1 0 "[ ]" 1
817 1 86 VAL MG2 1 90 SER H 0.000 . 5.000 4.983 4.983 4.983 . 0 0 "[ ]" 1
818 1 87 GLN HA 1 89 TYR H 0.000 . 5.000 4.674 4.674 4.674 . 0 0 "[ ]" 1
819 1 89 TYR HA 1 92 ARG H 0.000 . 3.500 2.680 2.680 2.680 . 0 0 "[ ]" 1
820 1 90 SER H 1 92 ARG H 0.000 . 3.500 3.687 3.687 3.687 0.187 1 0 "[ ]" 1
821 1 90 SER HA 1 92 ARG H 0.000 . 5.000 4.187 4.187 4.187 . 0 0 "[ ]" 1
822 1 90 SER HB3 1 92 ARG H 0.000 . 5.000 4.983 4.983 4.983 . 0 0 "[ ]" 1
823 1 90 SER HB2 1 92 ARG H 0.000 . 5.000 4.992 4.992 4.992 . 0 0 "[ ]" 1
824 1 92 ARG HA 1 94 ALA H 0.000 . 5.000 4.178 4.178 4.178 . 0 0 "[ ]" 1
825 1 92 ARG HB3 1 94 ALA H 0.000 . 5.000 3.069 3.069 3.069 . 0 0 "[ ]" 1
826 1 92 ARG HB2 1 94 ALA H 0.000 . 5.000 3.284 3.284 3.284 . 0 0 "[ ]" 1
827 1 92 ARG QD 1 94 ALA H 0.000 . 5.000 4.576 4.576 4.576 . 0 0 "[ ]" 1
828 1 93 ALA HA 1 96 LEU MD2 0.000 . 5.000 2.566 2.566 2.566 . 0 0 "[ ]" 1
829 1 93 ALA HA 1 96 LEU H 0.000 . 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 1
830 1 93 ALA MB 1 96 LEU MD1 0.000 . 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
831 1 93 ALA MB 1 97 SER H 0.000 . 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1
832 1 94 ALA HA 1 96 LEU H 0.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1
833 1 96 LEU H 1 98 SER H 0.000 . 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1
834 1 96 LEU QB 1 98 SER H 0.000 . 3.500 3.547 3.547 3.547 0.047 1 0 "[ ]" 1
835 1 96 LEU HG 1 98 SER H 0.000 . 3.500 1.818 1.818 1.818 . 0 0 "[ ]" 1
836 1 96 LEU HG 1 99 ARG H 0.000 . 5.000 4.855 4.855 4.855 . 0 0 "[ ]" 1
837 1 96 LEU MD2 1 98 SER H 0.000 . 3.500 3.255 3.255 3.255 . 0 0 "[ ]" 1
838 1 96 LEU MD1 1 98 SER H 0.000 . 5.000 3.202 3.202 3.202 . 0 0 "[ ]" 1
839 1 96 LEU MD1 1 100 LEU H 0.000 . 5.000 4.134 4.134 4.134 . 0 0 "[ ]" 1
840 1 2 ILE MG 1 8 TYR QE 0.000 . 5.000 4.669 4.669 4.669 . 0 0 "[ ]" 1
841 1 2 ILE MG 1 82 LEU MD1 0.000 . 3.500 2.914 2.914 2.914 . 0 0 "[ ]" 1
842 1 2 ILE MD 1 8 TYR QD 0.000 . 5.000 2.471 2.471 2.471 . 0 0 "[ ]" 1
843 1 2 ILE MD 1 8 TYR QE 0.000 . 3.500 2.799 2.799 2.799 . 0 0 "[ ]" 1
844 1 2 ILE MD 1 43 TYR QD 0.000 . 5.000 5.123 5.123 5.123 0.123 1 0 "[ ]" 1
845 1 2 ILE MD 1 82 LEU QB 0.000 . 5.000 2.083 2.083 2.083 . 0 0 "[ ]" 1
846 1 2 ILE MD 1 82 LEU MD1 0.000 . 3.500 2.516 2.516 2.516 . 0 0 "[ ]" 1
847 1 3 GLN HB3 1 8 TYR H 0.000 . 5.000 3.646 3.646 3.646 . 0 0 "[ ]" 1
848 1 7 TRP H 1 101 VAL H 0.000 . 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1
849 1 7 TRP H 1 101 VAL MG1 0.000 . 5.000 4.098 4.098 4.098 . 0 0 "[ ]" 1
850 1 7 TRP H 1 101 VAL MG2 0.000 . 5.000 2.891 2.891 2.891 . 0 0 "[ ]" 1
851 1 7 TRP HA 1 33 ILE H 0.000 . 5.000 3.964 3.964 3.964 . 0 0 "[ ]" 1
852 1 7 TRP HB2 1 33 ILE H 0.000 . 5.000 4.842 4.842 4.842 . 0 0 "[ ]" 1
853 1 7 TRP HD1 1 86 VAL MG1 0.000 . 5.000 4.028 4.028 4.028 . 0 0 "[ ]" 1
854 1 7 TRP HD1 1 86 VAL MG2 0.000 . 5.000 4.039 4.039 4.039 . 0 0 "[ ]" 1
855 1 7 TRP HE1 1 83 GLN HA 0.000 . 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1
856 1 7 TRP HE1 1 86 VAL MG1 0.000 . 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
857 1 7 TRP HE1 1 86 VAL MG2 0.000 . 5.000 2.560 2.560 2.560 . 0 0 "[ ]" 1
858 1 7 TRP HE3 1 33 ILE HB 0.000 . 3.500 2.537 2.537 2.537 . 0 0 "[ ]" 1
859 1 7 TRP HE3 1 33 ILE H 0.000 . 5.000 4.461 4.461 4.461 . 0 0 "[ ]" 1
860 1 7 TRP HH2 1 82 LEU QB 0.000 . 5.000 2.290 2.290 2.290 . 0 0 "[ ]" 1
861 1 7 TRP HH2 1 82 LEU MD2 0.000 . 5.000 4.305 4.305 4.305 . 0 0 "[ ]" 1
862 1 7 TRP HH2 1 82 LEU MD1 0.000 . 5.000 3.919 3.919 3.919 . 0 0 "[ ]" 1
863 1 7 TRP HH2 1 86 VAL MG2 0.000 . 5.000 3.621 3.621 3.621 . 0 0 "[ ]" 1
864 1 7 TRP HZ2 1 86 VAL MG1 0.000 . 5.000 3.048 3.048 3.048 . 0 0 "[ ]" 1
865 1 7 TRP HZ3 1 33 ILE HB 0.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 1
866 1 7 TRP HZ3 1 33 ILE MG 0.000 . 5.000 2.960 2.960 2.960 . 0 0 "[ ]" 1
867 1 7 TRP HZ3 1 82 LEU MD2 0.000 . 5.000 2.897 2.897 2.897 . 0 0 "[ ]" 1
868 1 7 TRP HZ3 1 82 LEU MD1 0.000 . 5.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
869 1 7 TRP HZ3 1 86 VAL MG2 0.000 . 5.000 4.528 4.528 4.528 . 0 0 "[ ]" 1
870 1 8 TYR H 1 33 ILE QG 0.000 . 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1
871 1 8 TYR H 1 33 ILE HB 0.000 . 5.000 4.014 4.014 4.014 . 0 0 "[ ]" 1
872 1 8 TYR H 1 101 VAL MG1 0.000 . 5.000 4.804 4.804 4.804 . 0 0 "[ ]" 1
873 1 8 TYR H 1 101 VAL MG2 0.000 . 5.000 4.196 4.196 4.196 . 0 0 "[ ]" 1
874 1 8 TYR HA 1 33 ILE H 0.000 . 3.500 1.880 1.880 1.880 . 0 0 "[ ]" 1
875 1 8 TYR HB2 1 34 ARG H 0.000 . 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1
876 1 8 TYR QD 1 33 ILE H 0.000 . 5.000 4.675 4.675 4.675 . 0 0 "[ ]" 1
877 1 8 TYR QD 1 34 ARG H 0.000 . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1
878 1 8 TYR QD 1 82 LEU MD1 0.000 . 3.500 3.630 3.630 3.630 0.130 1 0 "[ ]" 1
879 1 8 TYR QE 1 35 GLU H 0.000 . 5.000 4.755 4.755 4.755 . 0 0 "[ ]" 1
880 1 8 TYR QE 1 33 ILE MG 0.000 . 3.500 3.546 3.546 3.546 0.046 1 0 "[ ]" 1
881 1 9 PHE H 1 33 ILE H 0.000 . 5.000 2.761 2.761 2.761 . 0 0 "[ ]" 1
882 1 9 PHE H 1 33 ILE HB 0.000 . 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1
883 1 9 PHE HB2 1 33 ILE H 0.000 . 5.000 4.162 4.162 4.162 . 0 0 "[ ]" 1
884 1 9 PHE QD 1 20 GLN QB 0.000 . 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 1
885 1 9 PHE QD 1 20 GLN QG 0.000 . 5.000 3.686 3.686 3.686 . 0 0 "[ ]" 1
886 1 9 PHE QD 1 33 ILE H 0.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 1
887 1 9 PHE QE 1 20 GLN QG 0.000 . 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 1
888 1 9 PHE QE 1 32 LEU MD2 0.000 . 5.000 3.136 3.136 3.136 . 0 0 "[ ]" 1
889 1 10 GLY H 1 35 GLU H 0.000 . 5.000 4.360 4.360 4.360 . 0 0 "[ ]" 1
890 1 10 GLY HA2 1 35 GLU H 0.000 . 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
891 1 11 LYS H 1 34 ARG HA 0.000 . 5.000 4.973 4.973 4.973 . 0 0 "[ ]" 1
892 1 11 LYS H 1 35 GLU H 0.000 . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1
893 1 11 LYS H 1 35 GLU QG 0.000 . 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1
894 1 11 LYS HA 1 35 GLU H 0.000 . 3.500 2.005 2.005 2.005 . 0 0 "[ ]" 1
895 1 11 LYS HA 1 35 GLU HB3 0.000 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
896 1 12 LEU H 1 35 GLU H 0.000 . 3.500 2.211 2.211 2.211 . 0 0 "[ ]" 1
897 1 12 LEU H 1 35 GLU HB2 0.000 . 5.000 3.544 3.544 3.544 . 0 0 "[ ]" 1
898 1 12 LEU H 1 35 GLU HB3 0.000 . 5.000 5.108 5.108 5.108 0.108 1 0 "[ ]" 1
899 1 12 LEU MD1 1 17 ALA H 0.000 . 5.000 4.015 4.015 4.015 . 0 0 "[ ]" 1
900 1 12 LEU MD2 1 17 ALA H 0.000 . 3.500 3.059 3.059 3.059 . 0 0 "[ ]" 1
901 1 12 LEU MD2 1 17 ALA HA 0.000 . 2.700 2.371 2.371 2.371 . 0 0 "[ ]" 1
902 1 12 LEU MD2 1 17 ALA MB 0.000 . 2.700 2.715 2.715 2.715 0.015 1 0 "[ ]" 1
903 1 12 LEU MD2 1 32 LEU MD2 0.000 . 3.500 3.295 3.295 3.295 . 0 0 "[ ]" 1
904 1 14 ARG H 1 37 GLU H 0.000 . 5.000 4.946 4.946 4.946 . 0 0 "[ ]" 1
905 1 14 ARG H 1 37 GLU QB 0.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
906 1 14 ARG H 1 37 GLU QG 0.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1
907 1 14 ARG HA 1 60 HIS HE1 0.000 . 3.500 3.361 3.361 3.361 . 0 0 "[ ]" 1
908 1 17 ALA H 1 32 LEU MD2 0.000 . 5.000 4.992 4.992 4.992 . 0 0 "[ ]" 1
909 1 17 ALA HA 1 58 VAL MG2 0.000 . 5.000 5.043 5.043 5.043 0.043 1 0 "[ ]" 1
910 1 17 ALA HA 1 58 VAL MG1 0.000 . 5.000 4.298 4.298 4.298 . 0 0 "[ ]" 1
911 1 17 ALA HA 1 60 HIS HE1 0.000 . 5.000 5.006 5.006 5.006 0.006 1 0 "[ ]" 1
912 1 17 ALA HA 1 32 LEU MD2 0.000 . 5.000 2.796 2.796 2.796 . 0 0 "[ ]" 1
913 1 17 ALA MB 1 32 LEU MD1 0.000 . 3.500 2.692 2.692 2.692 . 0 0 "[ ]" 1
914 1 17 ALA MB 1 32 LEU MD2 0.000 . 2.700 2.624 2.624 2.624 . 0 0 "[ ]" 1
915 1 17 ALA MB 1 58 VAL MG1 0.000 . 3.500 2.824 2.824 2.824 . 0 0 "[ ]" 1
916 1 17 ALA MB 1 60 HIS HE1 0.000 . 3.500 2.539 2.539 2.539 . 0 0 "[ ]" 1
917 1 18 GLU H 1 58 VAL MG2 0.000 . 5.000 4.604 4.604 4.604 . 0 0 "[ ]" 1
918 1 18 GLU H 1 58 VAL MG1 0.000 . 5.000 3.204 3.204 3.204 . 0 0 "[ ]" 1
919 1 18 GLU H 1 60 HIS HE1 0.000 . 5.000 2.926 2.926 2.926 . 0 0 "[ ]" 1
920 1 18 GLU QB 1 60 HIS HE1 0.000 . 5.000 2.712 2.712 2.712 . 0 0 "[ ]" 1
921 1 18 GLU QG 1 58 VAL MG2 0.000 . 5.000 4.850 4.850 4.850 . 0 0 "[ ]" 1
922 1 18 GLU QG 1 58 VAL MG1 0.000 . 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1
923 1 19 ARG H 1 58 VAL MG2 0.000 . 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1
924 1 19 ARG H 1 58 VAL MG1 0.000 . 5.000 4.615 4.615 4.615 . 0 0 "[ ]" 1
925 1 20 GLN H 1 32 LEU MD2 0.000 . 5.000 4.891 4.891 4.891 . 0 0 "[ ]" 1
926 1 21 LEU H 1 32 LEU MD2 0.000 . 5.000 4.268 4.268 4.268 . 0 0 "[ ]" 1
927 1 21 LEU H 1 58 VAL MG2 0.000 . 5.000 3.232 3.232 3.232 . 0 0 "[ ]" 1
928 1 21 LEU H 1 58 VAL MG1 0.000 . 5.000 4.207 4.207 4.207 . 0 0 "[ ]" 1
929 1 21 LEU HA 1 26 ASN H 0.000 . 5.000 3.393 3.393 3.393 . 0 0 "[ ]" 1
930 1 21 LEU QD 1 31 PHE HA 0.000 . 5.000 3.608 3.608 3.608 . 0 0 "[ ]" 1
931 1 21 LEU QD 1 32 LEU H 0.000 . 5.000 3.128 3.128 3.128 . 0 0 "[ ]" 1
932 1 21 LEU QD 1 47 ILE H 0.000 . 5.000 3.687 3.687 3.687 . 0 0 "[ ]" 1
933 1 21 LEU QD 1 48 ARG HA 0.000 . 5.000 2.579 2.579 2.579 . 0 0 "[ ]" 1
934 1 21 LEU QD 1 59 LYS H 0.000 . 5.000 4.582 4.582 4.582 . 0 0 "[ ]" 1
935 1 22 LEU H 1 48 ARG QD 0.000 . 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
936 1 22 LEU H 1 58 VAL MG1 0.000 . 5.000 4.758 4.758 4.758 . 0 0 "[ ]" 1
937 1 22 LEU MD2 1 56 ASP HB3 0.000 . 5.000 1.926 1.926 1.926 . 0 0 "[ ]" 1
938 1 22 LEU MD1 1 56 ASP HA 0.000 . 5.000 4.212 4.212 4.212 . 0 0 "[ ]" 1
939 1 22 LEU MD1 1 56 ASP HB3 0.000 . 5.000 3.469 3.469 3.469 . 0 0 "[ ]" 1
940 1 22 LEU MD1 1 56 ASP HB2 0.000 . 5.000 2.186 2.186 2.186 . 0 0 "[ ]" 1
941 1 22 LEU MD1 1 57 HIS H 0.000 . 5.000 3.170 3.170 3.170 . 0 0 "[ ]" 1
942 1 22 LEU MD1 1 58 VAL H 0.000 . 5.000 3.467 3.467 3.467 . 0 0 "[ ]" 1
943 1 27 PRO HD3 1 30 THR HG1 0.000 . 5.000 5.182 5.182 5.182 0.182 1 0 "[ ]" 1
944 1 28 ARG H 1 50 TRP HB3 0.000 . 5.000 4.189 4.189 4.189 . 0 0 "[ ]" 1
945 1 28 ARG H 1 48 ARG QB 0.000 . 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1
946 1 28 ARG HA 1 49 ASP H 0.000 . 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1
947 1 28 ARG QB 1 30 THR H 0.000 . 5.000 4.306 4.306 4.306 . 0 0 "[ ]" 1
948 1 29 GLY H 1 47 ILE QG 0.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
949 1 29 GLY H 1 47 ILE MD 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1
950 1 29 GLY H 1 49 ASP HA 0.000 . 5.000 3.315 3.315 3.315 . 0 0 "[ ]" 1
951 1 30 THR H 1 47 ILE HA 0.000 . 5.000 4.749 4.749 4.749 . 0 0 "[ ]" 1
952 1 30 THR H 1 48 ARG H 0.000 . 5.000 2.933 2.933 2.933 . 0 0 "[ ]" 1
953 1 30 THR H 1 48 ARG QB 0.000 . 5.000 2.718 2.718 2.718 . 0 0 "[ ]" 1
954 1 30 THR H 1 48 ARG QD 0.000 . 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 1
955 1 30 THR H 1 49 ASP HA 0.000 . 5.000 5.052 5.052 5.052 0.052 1 0 "[ ]" 1
956 1 30 THR H 1 101 VAL MG1 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
957 1 30 THR H 1 102 VAL MG2 0.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
958 1 30 THR HB 1 48 ARG H 0.000 . 5.000 3.411 3.411 3.411 . 0 0 "[ ]" 1
959 1 30 THR MG 1 48 ARG H 0.000 . 5.000 4.354 4.354 4.354 . 0 0 "[ ]" 1
960 1 30 THR HG1 1 102 VAL MG2 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
961 1 31 PHE H 1 102 VAL MG2 0.000 . 5.000 4.633 4.633 4.633 . 0 0 "[ ]" 1
962 1 31 PHE H 1 102 VAL H 0.000 . 5.000 3.385 3.385 3.385 . 0 0 "[ ]" 1
963 1 31 PHE HA 1 47 ILE HA 0.000 . 2.700 1.852 1.852 1.852 . 0 0 "[ ]" 1
964 1 31 PHE HA 1 48 ARG H 0.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1
965 1 32 LEU H 1 46 SER H 0.000 . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1
966 1 32 LEU H 1 45 LEU HA 0.000 . 5.000 4.798 4.798 4.798 . 0 0 "[ ]" 1
967 1 32 LEU H 1 47 ILE HA 0.000 . 5.000 3.202 3.202 3.202 . 0 0 "[ ]" 1
968 1 32 LEU H 1 46 SER HB3 0.000 . 5.000 4.756 4.756 4.756 . 0 0 "[ ]" 1
969 1 32 LEU H 1 46 SER HB2 0.000 . 5.000 3.119 3.119 3.119 . 0 0 "[ ]" 1
970 1 32 LEU MD2 1 46 SER H 0.000 . 5.000 4.183 4.183 4.183 . 0 0 "[ ]" 1
971 1 33 ILE HA 1 45 LEU HA 0.000 . 5.000 1.876 1.876 1.876 . 0 0 "[ ]" 1
972 1 33 ILE HA 1 46 SER H 0.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1
973 1 33 ILE MG 1 82 LEU MD2 0.000 . 3.500 2.285 2.285 2.285 . 0 0 "[ ]" 1
974 1 33 ILE MG 1 82 LEU MD1 0.000 . 3.500 3.390 3.390 3.390 . 0 0 "[ ]" 1
975 1 34 ARG H 1 43 TYR HB3 0.000 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 1
976 1 34 ARG H 1 44 SER H 0.000 . 3.500 2.428 2.428 2.428 . 0 0 "[ ]" 1
977 1 34 ARG H 1 44 SER HB3 0.000 . 5.000 2.746 2.746 2.746 . 0 0 "[ ]" 1
978 1 34 ARG H 1 44 SER HB2 0.000 . 5.000 4.305 4.305 4.305 . 0 0 "[ ]" 1
979 1 34 ARG H 1 45 LEU H 0.000 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
980 1 34 ARG H 1 45 LEU HA 0.000 . 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1
981 1 35 GLU H 1 43 TYR QD 0.000 . 5.000 3.723 3.723 3.723 . 0 0 "[ ]" 1
982 1 35 GLU HA 1 44 SER H 0.000 . 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
983 1 35 GLU HA 1 43 TYR HA 0.000 . 5.000 1.938 1.938 1.938 . 0 0 "[ ]" 1
984 1 35 GLU HA 1 43 TYR H 0.000 . 5.000 4.641 4.641 4.641 . 0 0 "[ ]" 1
985 1 35 GLU HA 1 43 TYR QD 0.000 . 2.700 2.723 2.723 2.723 0.023 1 0 "[ ]" 1
986 1 36 SER H 1 42 ALA HA 0.000 . 5.000 4.564 4.564 4.564 . 0 0 "[ ]" 1
987 1 36 SER H 1 44 SER H 0.000 . 5.000 4.368 4.368 4.368 . 0 0 "[ ]" 1
988 1 36 SER H 1 42 ALA H 0.000 . 5.000 3.612 3.612 3.612 . 0 0 "[ ]" 1
989 1 36 SER H 1 43 TYR HA 0.000 . 3.500 2.512 2.512 2.512 . 0 0 "[ ]" 1
990 1 36 SER H 1 43 TYR HB2 0.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
991 1 36 SER H 1 43 TYR HB3 0.000 . 5.000 5.045 5.045 5.045 0.045 1 0 "[ ]" 1
992 1 36 SER H 1 42 ALA MB 0.000 . 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1
993 1 36 SER HB2 1 42 ALA H 0.000 . 3.500 2.874 2.874 2.874 . 0 0 "[ ]" 1
994 1 36 SER HB2 1 43 TYR H 0.000 . 5.000 3.986 3.986 3.986 . 0 0 "[ ]" 1
995 1 36 SER HB3 1 42 ALA H 0.000 . 5.000 4.282 4.282 4.282 . 0 0 "[ ]" 1
996 1 36 SER H 1 43 TYR H 0.000 . 5.000 3.840 3.840 3.840 . 0 0 "[ ]" 1
997 1 38 THR HB 1 62 LYS QG 0.000 . 5.000 4.262 4.262 4.262 . 0 0 "[ ]" 1
998 1 43 TYR H 1 63 ILE H 0.000 . 5.000 3.812 3.812 3.812 . 0 0 "[ ]" 1
999 1 43 TYR H 1 63 ILE HA 0.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
1000 1 43 TYR H 1 63 ILE HB 0.000 . 3.500 3.553 3.553 3.553 0.053 1 0 "[ ]" 1
1001 1 43 TYR H 1 63 ILE MD 0.000 . 5.000 4.903 4.903 4.903 . 0 0 "[ ]" 1
1002 1 43 TYR H 1 64 ARG H 0.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 1
1003 1 43 TYR H 1 63 ILE MG 0.000 . 3.500 3.191 3.191 3.191 . 0 0 "[ ]" 1
1004 1 43 TYR HA 1 63 ILE H 0.000 . 5.000 4.665 4.665 4.665 . 0 0 "[ ]" 1
1005 1 43 TYR QB 1 63 ILE H 0.000 . 3.500 3.534 3.534 3.534 0.034 1 0 "[ ]" 1
1006 1 43 TYR QD 1 82 LEU MD2 0.000 . 3.500 2.725 2.725 2.725 . 0 0 "[ ]" 1
1007 1 43 TYR QD 1 82 LEU MD1 0.000 . 3.500 2.599 2.599 2.599 . 0 0 "[ ]" 1
1008 1 44 SER H 1 63 ILE HB 0.000 . 3.500 2.877 2.877 2.877 . 0 0 "[ ]" 1
1009 1 44 SER H 1 63 ILE MD 0.000 . 5.000 2.428 2.428 2.428 . 0 0 "[ ]" 1
1010 1 44 SER HA 1 63 ILE H 0.000 . 5.000 1.761 1.761 1.761 . 0 0 "[ ]" 1
1011 1 44 SER HA 1 62 LYS HA 0.000 . 5.000 2.270 2.270 2.270 . 0 0 "[ ]" 1
1012 1 44 SER HA 1 61 TYR H 0.000 . 5.000 4.467 4.467 4.467 . 0 0 "[ ]" 1
1013 1 44 SER HA 1 62 LYS H 0.000 . 5.000 4.536 4.536 4.536 . 0 0 "[ ]" 1
1014 1 44 SER HB2 1 63 ILE H 0.000 . 3.500 3.562 3.562 3.562 0.062 1 0 "[ ]" 1
1015 1 45 LEU H 1 60 HIS HA 0.000 . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 1
1016 1 45 LEU H 1 61 TYR H 0.000 . 3.500 2.428 2.428 2.428 . 0 0 "[ ]" 1
1017 1 45 LEU H 1 62 LYS HA 0.000 . 3.500 3.505 3.505 3.505 0.005 1 0 "[ ]" 1
1018 1 45 LEU H 1 61 TYR QB 0.000 . 3.500 3.400 3.400 3.400 . 0 0 "[ ]" 1
1019 1 45 LEU H 1 63 ILE QG 0.000 . 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 1
1020 1 45 LEU H 1 73 ILE MD 0.000 . 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1
1021 1 45 LEU QB 1 61 TYR H 0.000 . 3.500 3.068 3.068 3.068 . 0 0 "[ ]" 1
1022 1 45 LEU HG 1 61 TYR H 0.000 . 5.000 4.061 4.061 4.061 . 0 0 "[ ]" 1
1023 1 45 LEU MD1 1 61 TYR H 0.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
1024 1 45 LEU MD2 1 61 TYR H 0.000 . 5.000 4.474 4.474 4.474 . 0 0 "[ ]" 1
1025 1 45 LEU MD2 1 61 TYR HB3 0.000 . 5.000 3.524 3.524 3.524 . 0 0 "[ ]" 1
1026 1 45 LEU MD2 1 61 TYR HB2 0.000 . 5.000 2.703 2.703 2.703 . 0 0 "[ ]" 1
1027 1 45 LEU MD2 1 61 TYR QD 0.000 . 3.500 3.325 3.325 3.325 . 0 0 "[ ]" 1
1028 1 45 LEU MD2 1 61 TYR QE 0.000 . 5.000 4.614 4.614 4.614 . 0 0 "[ ]" 1
1029 1 45 LEU MD2 1 73 ILE MD 0.000 . 2.700 1.790 1.790 1.790 . 0 0 "[ ]" 1
1030 1 45 LEU MD2 1 89 TYR QD 0.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
1031 1 45 LEU MD2 1 100 LEU MD1 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1
1032 1 45 LEU MD2 1 100 LEU MD2 0.000 . 5.000 5.017 5.017 5.017 0.017 1 0 "[ ]" 1
1033 1 46 SER HA 1 59 LYS H 0.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1
1034 1 46 SER HA 1 60 HIS H 0.000 . 5.000 4.539 4.539 4.539 . 0 0 "[ ]" 1
1035 1 46 SER HA 1 61 TYR H 0.000 . 3.500 3.277 3.277 3.277 . 0 0 "[ ]" 1
1036 1 46 SER HA 1 60 HIS HA 0.000 . 3.500 1.855 1.855 1.855 . 0 0 "[ ]" 1
1037 1 46 SER HA 1 60 HIS HE1 0.000 . 5.000 4.609 4.609 4.609 . 0 0 "[ ]" 1
1038 1 46 SER HB3 1 58 VAL MG1 0.000 . 3.500 2.880 2.880 2.880 . 0 0 "[ ]" 1
1039 1 46 SER HB2 1 58 VAL MG1 0.000 . 5.000 3.521 3.521 3.521 . 0 0 "[ ]" 1
1040 1 47 ILE H 1 60 HIS HA 0.000 . 3.500 3.137 3.137 3.137 . 0 0 "[ ]" 1
1041 1 47 ILE H 1 58 VAL MG1 0.000 . 2.700 2.557 2.557 2.557 . 0 0 "[ ]" 1
1042 1 47 ILE H 1 59 LYS H 0.000 . 5.000 2.973 2.973 2.973 . 0 0 "[ ]" 1
1043 1 47 ILE H 1 60 HIS H 0.000 . 5.000 4.554 4.554 4.554 . 0 0 "[ ]" 1
1044 1 47 ILE H 1 61 TYR H 0.000 . 5.000 5.068 5.068 5.068 0.068 1 0 "[ ]" 1
1045 1 47 ILE MG 1 60 HIS H 0.000 . 5.000 3.601 3.601 3.601 . 0 0 "[ ]" 1
1046 1 47 ILE MG 1 61 TYR QD 0.000 . 3.500 2.069 2.069 2.069 . 0 0 "[ ]" 1
1047 1 47 ILE MG 1 61 TYR QE 0.000 . 3.500 2.382 2.382 2.382 . 0 0 "[ ]" 1
1048 1 47 ILE MG 1 97 SER H 0.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
1049 1 47 ILE MG 1 98 SER H 0.000 . 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
1050 1 47 ILE MD 1 60 HIS H 0.000 . 5.000 3.996 3.996 3.996 . 0 0 "[ ]" 1
1051 1 47 ILE MD 1 61 TYR QE 0.000 . 5.000 2.027 2.027 2.027 . 0 0 "[ ]" 1
1052 1 47 ILE MD 1 97 SER H 0.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
1053 1 47 ILE MD 1 98 SER H 0.000 . 5.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
1054 1 48 ARG H 1 58 VAL MG1 0.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
1055 1 48 ARG HA 1 57 HIS H 0.000 . 5.000 4.539 4.539 4.539 . 0 0 "[ ]" 1
1056 1 48 ARG HA 1 58 VAL H 0.000 . 5.000 4.940 4.940 4.940 . 0 0 "[ ]" 1
1057 1 48 ARG HA 1 59 LYS H 0.000 . 5.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
1058 1 49 ASP H 1 57 HIS H 0.000 . 5.000 3.166 3.166 3.166 . 0 0 "[ ]" 1
1059 1 49 ASP H 1 58 VAL HA 0.000 . 3.500 2.906 2.906 2.906 . 0 0 "[ ]" 1
1060 1 49 ASP H 1 58 VAL MG2 0.000 . 5.000 3.287 3.287 3.287 . 0 0 "[ ]" 1
1061 1 49 ASP H 1 58 VAL MG1 0.000 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1
1062 1 49 ASP H 1 58 VAL H 0.000 . 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1
1063 1 49 ASP H 1 59 LYS H 0.000 . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1
1064 1 50 TRP HA 1 55 GLY H 0.000 . 5.000 5.080 5.080 5.080 0.080 1 0 "[ ]" 1
1065 1 50 TRP HA 1 56 ASP H 0.000 . 5.000 4.517 4.517 4.517 . 0 0 "[ ]" 1
1066 1 50 TRP HA 1 57 HIS H 0.000 . 3.500 2.806 2.806 2.806 . 0 0 "[ ]" 1
1067 1 50 TRP HD1 1 55 GLY HA2 0.000 . 3.500 2.926 2.926 2.926 . 0 0 "[ ]" 1
1068 1 50 TRP HD1 1 56 ASP H 0.000 . 5.000 2.350 2.350 2.350 . 0 0 "[ ]" 1
1069 1 50 TRP HD1 1 56 ASP HA 0.000 . 3.500 2.262 2.262 2.262 . 0 0 "[ ]" 1
1070 1 50 TRP HD1 1 57 HIS H 0.000 . 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 1
1071 1 50 TRP HE1 1 55 GLY H 0.000 . 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1
1072 1 50 TRP HE1 1 55 GLY HA2 0.000 . 5.000 2.161 2.161 2.161 . 0 0 "[ ]" 1
1073 1 50 TRP HE1 1 56 ASP H 0.000 . 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 1
1074 1 50 TRP HE3 1 56 ASP HA 0.000 . 5.000 5.175 5.175 5.175 0.175 1 0 "[ ]" 1
1075 1 51 ASP H 1 56 ASP H 0.000 . 5.000 4.736 4.736 4.736 . 0 0 "[ ]" 1
1076 1 51 ASP H 1 57 HIS H 0.000 . 5.000 5.042 5.042 5.042 0.042 1 0 "[ ]" 1
1077 1 51 ASP H 1 56 ASP HA 0.000 . 5.000 3.212 3.212 3.212 . 0 0 "[ ]" 1
1078 1 61 TYR H 1 73 ILE MD 0.000 . 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1
1079 1 61 TYR H 1 73 ILE MG 0.000 . 5.000 4.297 4.297 4.297 . 0 0 "[ ]" 1
1080 1 61 TYR HB3 1 73 ILE MD 0.000 . 5.000 2.847 2.847 2.847 . 0 0 "[ ]" 1
1081 1 61 TYR HB2 1 73 ILE MD 0.000 . 5.000 3.097 3.097 3.097 . 0 0 "[ ]" 1
1082 1 61 TYR QB 1 73 ILE HB 0.000 . 3.500 3.579 3.579 3.579 0.079 1 0 "[ ]" 1
1083 1 61 TYR QD 1 73 ILE HB 0.000 . 5.000 4.102 4.102 4.102 . 0 0 "[ ]" 1
1084 1 61 TYR QD 1 73 ILE MG 0.000 . 2.700 2.710 2.710 2.710 0.010 1 0 "[ ]" 1
1085 1 61 TYR QD 1 96 LEU MD1 0.000 . 3.500 3.062 3.062 3.062 . 0 0 "[ ]" 1
1086 1 61 TYR QE 1 96 LEU MD1 0.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 1
1087 1 61 TYR QE 1 97 SER H 0.000 . 5.000 3.174 3.174 3.174 . 0 0 "[ ]" 1
1088 1 61 TYR QE 1 73 ILE MG 0.000 . 5.000 4.663 4.663 4.663 . 0 0 "[ ]" 1
1089 1 62 LYS H 1 73 ILE MG 0.000 . 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
1090 1 63 ILE QG 1 72 TYR H 0.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1
1091 1 63 ILE QG 1 73 ILE H 0.000 . 5.000 3.757 3.757 3.757 . 0 0 "[ ]" 1
1092 1 63 ILE MG 1 72 TYR H 0.000 . 5.000 3.024 3.024 3.024 . 0 0 "[ ]" 1
1093 1 63 ILE MG 1 73 ILE H 0.000 . 5.000 4.076 4.076 4.076 . 0 0 "[ ]" 1
1094 1 63 ILE MD 1 73 ILE HA 0.000 . 5.000 4.407 4.407 4.407 . 0 0 "[ ]" 1
1095 1 63 ILE MD 1 73 ILE MD 0.000 . 3.500 2.630 2.630 2.630 . 0 0 "[ ]" 1
1096 1 64 ARG H 1 72 TYR H 0.000 . 3.500 3.350 3.350 3.350 . 0 0 "[ ]" 1
1097 1 64 ARG H 1 71 TYR HA 0.000 . 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
1098 1 64 ARG H 1 71 TYR QD 0.000 . 5.000 4.613 4.613 4.613 . 0 0 "[ ]" 1
1099 1 64 ARG H 1 72 TYR QD 0.000 . 5.000 4.151 4.151 4.151 . 0 0 "[ ]" 1
1100 1 64 ARG H 1 72 TYR QE 0.000 . 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1
1101 1 65 LYS H 1 71 TYR QD 0.000 . 5.000 4.642 4.642 4.642 . 0 0 "[ ]" 1
1102 1 65 LYS H 1 72 TYR QE 0.000 . 5.000 3.641 3.641 3.641 . 0 0 "[ ]" 1
1103 1 65 LYS H 1 71 TYR HA 0.000 . 5.000 4.952 4.952 4.952 . 0 0 "[ ]" 1
1104 1 65 LYS HA 1 71 TYR H 0.000 . 5.000 4.479 4.479 4.479 . 0 0 "[ ]" 1
1105 1 65 LYS HA 1 72 TYR H 0.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 1
1106 1 65 LYS HA 1 71 TYR HA 0.000 . 2.700 2.298 2.298 2.298 . 0 0 "[ ]" 1
1107 1 65 LYS HA 1 72 TYR QD 0.000 . 3.500 3.434 3.434 3.434 . 0 0 "[ ]" 1
1108 1 65 LYS HA 1 72 TYR QE 0.000 . 3.500 3.548 3.548 3.548 0.048 1 0 "[ ]" 1
1109 1 66 LEU H 1 71 TYR H 0.000 . 5.000 4.384 4.384 4.384 . 0 0 "[ ]" 1
1110 1 66 LEU H 1 72 TYR H 0.000 . 5.000 4.448 4.448 4.448 . 0 0 "[ ]" 1
1111 1 66 LEU H 1 71 TYR QD 0.000 . 5.000 4.597 4.597 4.597 . 0 0 "[ ]" 1
1112 1 66 LEU H 1 72 TYR QD 0.000 . 3.500 3.305 3.305 3.305 . 0 0 "[ ]" 1
1113 1 66 LEU H 1 72 TYR QE 0.000 . 3.500 3.234 3.234 3.234 . 0 0 "[ ]" 1
1114 1 66 LEU H 1 71 TYR HA 0.000 . 3.500 3.591 3.591 3.591 0.091 1 0 "[ ]" 1
1115 1 66 LEU HA 1 72 TYR QD 0.000 . 5.000 4.968 4.968 4.968 . 0 0 "[ ]" 1
1116 1 66 LEU HA 1 72 TYR QE 0.000 . 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1
1117 1 66 LEU QD 1 71 TYR H 0.000 . 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 1
1118 1 66 LEU QD 1 72 TYR H 0.000 . 5.000 3.780 3.780 3.780 . 0 0 "[ ]" 1
1119 1 66 LEU MD1 1 72 TYR QD 0.000 . 3.500 3.588 3.588 3.588 0.088 1 0 "[ ]" 1
1120 1 66 LEU MD1 1 72 TYR QE 0.000 . 3.500 1.876 1.876 1.876 . 0 0 "[ ]" 1
1121 1 66 LEU MD2 1 72 TYR QD 0.000 . 3.500 1.784 1.784 1.784 . 0 0 "[ ]" 1
1122 1 66 LEU MD2 1 72 TYR QE 0.000 . 3.500 1.825 1.825 1.825 . 0 0 "[ ]" 1
1123 1 66 LEU MD2 1 78 GLN HE21 0.000 . 5.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
1124 1 66 LEU MD2 1 78 GLN HE22 0.000 . 5.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
1125 1 66 LEU MD2 1 79 PHE H 0.000 . 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 1
1126 1 70 GLY H 1 79 PHE H 0.000 . 5.000 5.077 5.077 5.077 0.077 1 0 "[ ]" 1
1127 1 70 GLY HA2 1 79 PHE H 0.000 . 3.500 2.894 2.894 2.894 . 0 0 "[ ]" 1
1128 1 70 GLY HA3 1 79 PHE H 0.000 . 5.000 3.860 3.860 3.860 . 0 0 "[ ]" 1
1129 1 70 GLY H 1 80 GLU HA 0.000 . 5.000 4.824 4.824 4.824 . 0 0 "[ ]" 1
1130 1 71 TYR H 1 79 PHE QB 0.000 . 3.500 3.543 3.543 3.543 0.043 1 0 "[ ]" 1
1131 1 71 TYR H 1 79 PHE QD 0.000 . 5.000 4.828 4.828 4.828 . 0 0 "[ ]" 1
1132 1 71 TYR H 1 78 GLN HA 0.000 . 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1
1133 1 71 TYR H 1 78 GLN HB2 0.000 . 3.500 3.531 3.531 3.531 0.031 1 0 "[ ]" 1
1134 1 71 TYR H 1 80 GLU HA 0.000 . 3.500 3.633 3.633 3.633 0.133 1 0 "[ ]" 1
1135 1 71 TYR H 1 79 PHE H 0.000 . 5.000 2.331 2.331 2.331 . 0 0 "[ ]" 1
1136 1 71 TYR H 1 81 THR H 0.000 . 5.000 4.552 4.552 4.552 . 0 0 "[ ]" 1
1137 1 71 TYR HB2 1 79 PHE H 0.000 . 3.500 3.186 3.186 3.186 . 0 0 "[ ]" 1
1138 1 71 TYR QD 1 81 THR HA 0.000 . 2.700 1.909 1.909 1.909 . 0 0 "[ ]" 1
1139 1 71 TYR QD 1 81 THR HB 0.000 . 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 1
1140 1 71 TYR QD 1 81 THR MG 0.000 . 5.000 4.302 4.302 4.302 . 0 0 "[ ]" 1
1141 1 71 TYR QD 1 82 LEU HG 0.000 . 5.000 2.605 2.605 2.605 . 0 0 "[ ]" 1
1142 1 71 TYR QD 1 82 LEU MD2 0.000 . 3.500 3.529 3.529 3.529 0.029 1 0 "[ ]" 1
1143 1 71 TYR QD 1 82 LEU MD1 0.000 . 3.500 3.711 3.711 3.711 0.211 1 0 "[ ]" 1
1144 1 71 TYR QE 1 81 THR HA 0.000 . 2.700 2.712 2.712 2.712 0.012 1 0 "[ ]" 1
1145 1 71 TYR QE 1 81 THR HB 0.000 . 5.000 4.118 4.118 4.118 . 0 0 "[ ]" 1
1146 1 71 TYR QE 1 81 THR MG 0.000 . 5.000 5.094 5.094 5.094 0.094 1 0 "[ ]" 1
1147 1 71 TYR QE 1 82 LEU HG 0.000 . 5.000 2.649 2.649 2.649 . 0 0 "[ ]" 1
1148 1 71 TYR QE 1 82 LEU MD2 0.000 . 3.500 3.555 3.555 3.555 0.055 1 0 "[ ]" 1
1149 1 71 TYR QE 1 82 LEU MD1 0.000 . 3.500 2.471 2.471 2.471 . 0 0 "[ ]" 1
1150 1 72 TYR H 1 78 GLN HA 0.000 . 5.000 4.052 4.052 4.052 . 0 0 "[ ]" 1
1151 1 72 TYR HA 1 79 PHE H 0.000 . 5.000 4.210 4.210 4.210 . 0 0 "[ ]" 1
1152 1 72 TYR HA 1 78 GLN H 0.000 . 5.000 5.147 5.147 5.147 0.147 1 0 "[ ]" 1
1153 1 72 TYR HB2 1 77 ALA H 0.000 . 5.000 3.124 3.124 3.124 . 0 0 "[ ]" 1
1154 1 72 TYR HB3 1 77 ALA H 0.000 . 5.000 4.231 4.231 4.231 . 0 0 "[ ]" 1
1155 1 72 TYR HB3 1 78 GLN H 0.000 . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1
1156 1 72 TYR QD 1 73 ILE HA 0.000 . 5.000 4.017 4.017 4.017 . 0 0 "[ ]" 1
1157 1 72 TYR QD 1 78 GLN HA 0.000 . 5.000 3.667 3.667 3.667 . 0 0 "[ ]" 1
1158 1 72 TYR QD 1 75 THR HA 0.000 . 3.500 2.784 2.784 2.784 . 0 0 "[ ]" 1
1159 1 72 TYR QD 1 75 THR HB 0.000 . 5.000 4.732 4.732 4.732 . 0 0 "[ ]" 1
1160 1 72 TYR QD 1 78 GLN HG2 0.000 . 5.000 5.081 5.081 5.081 0.081 1 0 "[ ]" 1
1161 1 72 TYR QD 1 78 GLN HG3 0.000 . 5.000 4.477 4.477 4.477 . 0 0 "[ ]" 1
1162 1 72 TYR QE 1 75 THR HA 0.000 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
1163 1 72 TYR QE 1 73 ILE HA 0.000 . 5.000 5.100 5.100 5.100 0.100 1 0 "[ ]" 1
1164 1 72 TYR QE 1 75 THR HB 0.000 . 5.000 4.502 4.502 4.502 . 0 0 "[ ]" 1
1165 1 73 ILE MD 1 85 LEU MD1 0.000 . 3.500 2.847 2.847 2.847 . 0 0 "[ ]" 1
1166 1 73 ILE MD 1 96 LEU MD1 0.000 . 3.500 2.466 2.466 2.466 . 0 0 "[ ]" 1
1167 1 73 ILE MD 1 89 TYR QD 0.000 . 5.000 3.442 3.442 3.442 . 0 0 "[ ]" 1
1168 1 73 ILE MD 1 89 TYR QE 0.000 . 5.000 2.407 2.407 2.407 . 0 0 "[ ]" 1
1169 1 73 ILE MG 1 96 LEU MD1 0.000 . 3.500 3.555 3.555 3.555 0.055 1 0 "[ ]" 1
1170 1 79 PHE H 1 85 LEU MD2 0.000 . 5.000 5.004 5.004 5.004 0.004 1 0 "[ ]" 1
1171 1 79 PHE QB 1 84 GLN H 0.000 . 5.000 4.726 4.726 4.726 . 0 0 "[ ]" 1
1172 1 79 PHE QB 1 85 LEU H 0.000 . 3.500 3.351 3.351 3.351 . 0 0 "[ ]" 1
1173 1 79 PHE HZ 1 88 HIS HA 0.000 . 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1
1174 1 79 PHE HZ 1 88 HIS HB3 0.000 . 5.000 2.643 2.643 2.643 . 0 0 "[ ]" 1
1175 1 79 PHE HZ 1 88 HIS HB2 0.000 . 5.000 3.340 3.340 3.340 . 0 0 "[ ]" 1
1176 1 79 PHE HZ 1 89 TYR QD 0.000 . 5.000 3.958 3.958 3.958 . 0 0 "[ ]" 1
1177 1 79 PHE HZ 1 89 TYR QE 0.000 . 5.000 3.098 3.098 3.098 . 0 0 "[ ]" 1
1178 1 85 LEU MD1 1 100 LEU MD2 0.000 . 3.500 3.473 3.473 3.473 . 0 0 "[ ]" 1
1179 1 85 LEU HA 1 100 LEU MD2 0.000 . 5.000 5.196 5.196 5.196 0.196 1 0 "[ ]" 1
1180 1 86 VAL HB 1 100 LEU MD2 0.000 . 3.500 1.968 1.968 1.968 . 0 0 "[ ]" 1
1181 1 86 VAL H 1 100 LEU MD2 0.000 . 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
1182 1 89 TYR H 1 100 LEU HG 0.000 . 5.000 4.331 4.331 4.331 . 0 0 "[ ]" 1
1183 1 89 TYR H 1 100 LEU MD2 0.000 . 3.500 2.967 2.967 2.967 . 0 0 "[ ]" 1
1184 1 89 TYR H 1 100 LEU MD1 0.000 . 5.000 4.505 4.505 4.505 . 0 0 "[ ]" 1
1185 1 89 TYR HA 1 100 LEU H 0.000 . 5.000 4.593 4.593 4.593 . 0 0 "[ ]" 1
1186 1 89 TYR HA 1 100 LEU MD2 0.000 . 5.000 4.054 4.054 4.054 . 0 0 "[ ]" 1
1187 1 89 TYR HB3 1 100 LEU MD2 0.000 . 5.000 2.945 2.945 2.945 . 0 0 "[ ]" 1
1188 1 89 TYR HB3 1 100 LEU H 0.000 . 5.000 2.297 2.297 2.297 . 0 0 "[ ]" 1
1189 1 89 TYR HB3 1 100 LEU MD1 0.000 . 5.000 2.839 2.839 2.839 . 0 0 "[ ]" 1
1190 1 89 TYR QD 1 94 ALA MB 0.000 . 2.700 2.710 2.710 2.710 0.010 1 0 "[ ]" 1
1191 1 89 TYR QD 1 96 LEU MD2 0.000 . 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1
1192 1 89 TYR QD 1 96 LEU MD1 0.000 . 5.000 3.336 3.336 3.336 . 0 0 "[ ]" 1
1193 1 89 TYR QD 1 100 LEU MD2 0.000 . 3.500 3.707 3.707 3.707 0.207 1 0 "[ ]" 1
1194 1 89 TYR QE 1 94 ALA MB 0.000 . 2.700 2.113 2.113 2.113 . 0 0 "[ ]" 1
1195 1 89 TYR QE 1 96 LEU H 0.000 . 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 1
1196 1 89 TYR QE 1 96 LEU MD2 0.000 . 3.500 3.110 3.110 3.110 . 0 0 "[ ]" 1
1197 1 89 TYR QE 1 96 LEU MD1 0.000 . 5.000 3.585 3.585 3.585 . 0 0 "[ ]" 1
1198 1 90 SER H 1 100 LEU HG 0.000 . 5.000 3.959 3.959 3.959 . 0 0 "[ ]" 1
1199 1 90 SER H 1 100 LEU MD1 0.000 . 5.000 3.111 3.111 3.111 . 0 0 "[ ]" 1
1200 1 90 SER H 1 100 LEU MD2 0.000 . 5.000 2.429 2.429 2.429 . 0 0 "[ ]" 1
1201 1 90 SER HB3 1 100 LEU MD1 0.000 . 5.000 3.981 3.981 3.981 . 0 0 "[ ]" 1
1202 1 90 SER HB2 1 100 LEU MD1 0.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 1
1203 1 90 SER HB2 1 100 LEU MD2 0.000 . 5.000 3.113 3.113 3.113 . 0 0 "[ ]" 1
1204 1 91 GLU H 1 99 ARG QD 0.000 . 5.000 4.251 4.251 4.251 . 0 0 "[ ]" 1
1205 1 91 GLU H 1 100 LEU MD1 0.000 . 5.000 4.137 4.137 4.137 . 0 0 "[ ]" 1
1206 1 91 GLU H 1 100 LEU MD2 0.000 . 5.000 4.580 4.580 4.580 . 0 0 "[ ]" 1
1207 1 92 ARG H 1 99 ARG QD 0.000 . 5.000 3.495 3.495 3.495 . 0 0 "[ ]" 1
1208 1 92 ARG H 1 100 LEU MD2 0.000 . 5.000 5.047 5.047 5.047 0.047 1 0 "[ ]" 1
1209 1 92 ARG H 1 100 LEU MD1 0.000 . 5.000 4.056 4.056 4.056 . 0 0 "[ ]" 1
1210 1 93 ALA H 1 99 ARG QD 0.000 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1
1211 1 93 ALA HA 1 99 ARG H 0.000 . 3.500 3.458 3.458 3.458 . 0 0 "[ ]" 1
1212 1 93 ALA HA 1 100 LEU H 0.000 . 5.000 3.929 3.929 3.929 . 0 0 "[ ]" 1
1213 1 93 ALA MB 1 98 SER H 0.000 . 5.000 3.869 3.869 3.869 . 0 0 "[ ]" 1
1214 1 93 ALA MB 1 99 ARG H 0.000 . 5.000 3.037 3.037 3.037 . 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 84
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 0.981
_Distance_constraint_stats_list.Viol_max 0.255
_Distance_constraint_stats_list.Viol_rms 0.0421
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0117
_Distance_constraint_stats_list.Viol_average_violations_only 0.0892
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 0.051 0.051 1 0 "[ ]"
1 5 GLU 0.051 0.051 1 0 "[ ]"
1 7 TRP 0.000 0.000 . 0 "[ ]"
1 8 TYR 0.255 0.255 1 0 "[ ]"
1 9 PHE 0.000 0.000 . 0 "[ ]"
1 10 GLY 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 19 ARG 0.000 0.000 . 0 "[ ]"
1 21 LEU 0.000 0.000 . 0 "[ ]"
1 22 LEU 0.000 0.000 . 0 "[ ]"
1 23 SER 0.000 0.000 . 0 "[ ]"
1 27 PRO 0.000 0.000 . 0 "[ ]"
1 28 ARG 0.000 0.000 . 0 "[ ]"
1 30 THR 0.000 0.000 . 0 "[ ]"
1 31 PHE 0.000 0.000 . 0 "[ ]"
1 32 LEU 0.000 0.000 . 0 "[ ]"
1 33 ILE 0.051 0.051 1 0 "[ ]"
1 36 SER 0.000 0.000 . 0 "[ ]"
1 37 GLU 0.000 0.000 . 0 "[ ]"
1 38 THR 0.000 0.000 . 0 "[ ]"
1 40 LYS 0.102 0.080 1 0 "[ ]"
1 41 GLY 0.102 0.080 1 0 "[ ]"
1 42 ALA 0.022 0.022 1 0 "[ ]"
1 43 TYR 0.255 0.255 1 0 "[ ]"
1 44 SER 0.255 0.255 1 0 "[ ]"
1 45 LEU 0.105 0.105 1 0 "[ ]"
1 47 ILE 0.000 0.000 . 0 "[ ]"
1 48 ARG 0.001 0.001 1 0 "[ ]"
1 49 ASP 0.001 0.001 1 0 "[ ]"
1 51 ASP 0.000 0.000 . 0 "[ ]"
1 52 ASP 0.000 0.000 . 0 "[ ]"
1 53 MET 0.000 0.000 . 0 "[ ]"
1 54 LYS 0.000 0.000 . 0 "[ ]"
1 55 GLY 0.000 0.000 . 0 "[ ]"
1 57 HIS 0.145 0.145 1 0 "[ ]"
1 58 VAL 0.146 0.145 1 0 "[ ]"
1 59 LYS 0.145 0.145 1 0 "[ ]"
1 60 HIS 0.000 0.000 . 0 "[ ]"
1 62 LYS 0.105 0.105 1 0 "[ ]"
1 63 ILE 0.105 0.105 1 0 "[ ]"
1 66 LEU 0.000 0.000 . 0 "[ ]"
1 69 GLY 0.236 0.214 1 0 "[ ]"
1 70 GLY 0.236 0.214 1 0 "[ ]"
1 71 TYR 0.022 0.022 1 0 "[ ]"
1 72 TYR 0.000 0.000 . 0 "[ ]"
1 74 THR 0.000 0.000 . 0 "[ ]"
1 75 THR 0.000 0.000 . 0 "[ ]"
1 79 PHE 0.000 0.000 . 0 "[ ]"
1 81 THR 0.000 0.000 . 0 "[ ]"
1 82 LEU 0.000 0.000 . 0 "[ ]"
1 83 GLN 0.000 0.000 . 0 "[ ]"
1 85 LEU 0.000 0.000 . 0 "[ ]"
1 86 VAL 0.019 0.019 1 0 "[ ]"
1 87 GLN 0.000 0.000 . 0 "[ ]"
1 88 HIS 0.019 0.019 1 0 "[ ]"
1 89 TYR 0.066 0.066 1 0 "[ ]"
1 90 SER 0.000 0.000 . 0 "[ ]"
1 91 GLU 0.066 0.066 1 0 "[ ]"
1 93 ALA 0.000 0.000 . 0 "[ ]"
1 94 ALA 0.000 0.000 . 0 "[ ]"
1 95 GLY 0.000 0.000 . 0 "[ ]"
1 96 LEU 0.066 0.066 1 0 "[ ]"
1 100 LEU 0.019 0.019 1 0 "[ ]"
1 101 VAL 0.051 0.051 1 0 "[ ]"
1 102 VAL 0.000 0.000 . 0 "[ ]"
1 103 PRO 0.000 0.000 . 0 "[ ]"
1 104 SER 0.000 0.000 . 0 "[ ]"
1 105 HIS 0.000 0.000 . 0 "[ ]"
1 106 LYS 0.000 0.000 . 0 "[ ]"
2 7 ILE 0.000 0.000 . 0 "[ ]"
2 9 ILE 0.000 0.000 . 0 "[ ]"
2 10 TYR 0.000 0.000 . 0 "[ ]"
2 11 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 74 THR HB 2 7 ILE MD 0.000 . 3.500 1.898 1.898 1.898 . 0 0 "[ ]" 2
2 1 75 THR H 1 75 THR MG 0.000 . 3.500 2.107 2.107 2.107 . 0 0 "[ ]" 2
3 1 75 THR H 2 7 ILE MD 0.000 . 5.000 4.810 4.810 4.810 . 0 0 "[ ]" 2
4 2 9 ILE H 2 9 ILE MD 0.000 . 3.500 2.542 2.542 2.542 . 0 0 "[ ]" 2
5 2 9 ILE MD 2 10 TYR H 0.000 . 5.000 3.393 3.393 3.393 . 0 0 "[ ]" 2
6 2 11 LEU H 2 11 LEU QB 0.000 . 2.700 2.075 2.075 2.075 . 0 0 "[ ]" 2
7 1 2 ILE MD 1 5 GLU H 0.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 2
8 1 7 TRP HZ2 1 8 TYR HB2 0.000 . 5.000 3.686 3.686 3.686 . 0 0 "[ ]" 2
9 1 2 ILE MD 1 7 TRP HH2 0.000 . 2.700 1.934 1.934 1.934 . 0 0 "[ ]" 2
10 1 9 PHE H 1 32 LEU QB 0.000 . 5.000 3.675 3.675 3.675 . 0 0 "[ ]" 2
11 1 10 GLY HA2 1 12 LEU H 0.000 . 5.000 4.806 4.806 4.806 . 0 0 "[ ]" 2
12 1 19 ARG H 1 21 LEU QB 0.000 . 5.000 4.688 4.688 4.688 . 0 0 "[ ]" 2
13 1 21 LEU H 1 21 LEU QB 0.000 . 2.700 2.149 2.149 2.149 . 0 0 "[ ]" 2
14 1 21 LEU QB 1 22 LEU H 0.000 . 2.700 2.294 2.294 2.294 . 0 0 "[ ]" 2
15 1 21 LEU QD 1 22 LEU H 0.000 . 5.000 3.399 3.399 3.399 . 0 0 "[ ]" 2
16 1 21 LEU QD 1 23 SER H 0.000 . 5.000 4.333 4.333 4.333 . 0 0 "[ ]" 2
17 1 27 PRO QB 1 30 THR HG1 0.000 . 5.000 3.842 3.842 3.842 . 0 0 "[ ]" 2
18 1 28 ARG HA 1 30 THR H 0.000 . 3.500 2.432 2.432 2.432 . 0 0 "[ ]" 2
19 1 30 THR MG 1 31 PHE H 0.000 . 5.000 3.011 3.011 3.011 . 0 0 "[ ]" 2
20 1 31 PHE HA 1 47 ILE MD 0.000 . 5.000 3.000 3.000 3.000 . 0 0 "[ ]" 2
21 1 32 LEU QB 1 33 ILE H 0.000 . 5.000 2.137 2.137 2.137 . 0 0 "[ ]" 2
22 1 36 SER HB2 1 37 GLU HA 0.000 . 5.000 4.175 4.175 4.175 . 0 0 "[ ]" 2
23 1 36 SER HB3 1 37 GLU HA 0.000 . 5.000 3.027 3.027 3.027 . 0 0 "[ ]" 2
24 1 40 LYS HA 1 41 GLY H 0.000 . 2.700 2.780 2.780 2.780 0.080 1 0 "[ ]" 2
25 1 40 LYS HA 1 42 ALA H 0.000 . 3.500 3.522 3.522 3.522 0.022 1 0 "[ ]" 2
26 1 33 ILE MG 1 44 SER H 0.000 . 5.000 2.340 2.340 2.340 . 0 0 "[ ]" 2
27 1 8 TYR QD 1 44 SER HB3 0.000 . 3.500 3.755 3.755 3.755 0.255 1 0 "[ ]" 2
28 1 45 LEU H 1 45 LEU MD1 0.000 . 5.000 2.624 2.624 2.624 . 0 0 "[ ]" 2
29 1 47 ILE H 1 59 LYS H 0.000 . 5.000 2.936 2.936 2.936 . 0 0 "[ ]" 2
30 1 28 ARG HA 1 48 ARG H 0.000 . 5.000 3.276 3.276 3.276 . 0 0 "[ ]" 2
31 1 21 LEU QD 1 49 ASP H 0.000 . 5.000 4.221 4.221 4.221 . 0 0 "[ ]" 2
32 1 49 ASP H 1 58 VAL HB 0.000 . 5.000 4.690 4.690 4.690 . 0 0 "[ ]" 2
33 1 51 ASP HA 1 52 ASP H 0.000 . 2.700 2.264 2.264 2.264 . 0 0 "[ ]" 2
34 1 51 ASP H 1 51 ASP HB3 0.000 . 3.500 3.240 3.240 3.240 . 0 0 "[ ]" 2
35 1 51 ASP H 1 51 ASP HB2 0.000 . 3.500 2.802 2.802 2.802 . 0 0 "[ ]" 2
36 1 51 ASP HB3 1 53 MET H 0.000 . 5.000 2.682 2.682 2.682 . 0 0 "[ ]" 2
37 1 51 ASP HB2 1 53 MET H 0.000 . 5.000 3.930 3.930 3.930 . 0 0 "[ ]" 2
38 1 51 ASP HA 1 53 MET H 0.000 . 3.500 2.792 2.792 2.792 . 0 0 "[ ]" 2
39 1 51 ASP HA 1 54 LYS H 0.000 . 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 2
40 1 51 ASP HB3 1 55 GLY H 0.000 . 5.000 3.807 3.807 3.807 . 0 0 "[ ]" 2
41 1 51 ASP HB2 1 55 GLY H 0.000 . 5.000 4.474 4.474 4.474 . 0 0 "[ ]" 2
42 1 51 ASP HA 1 55 GLY H 0.000 . 5.000 4.290 4.290 4.290 . 0 0 "[ ]" 2
43 1 48 ARG QB 1 57 HIS H 0.000 . 5.000 4.622 4.622 4.622 . 0 0 "[ ]" 2
44 1 57 HIS H 1 58 VAL HB 0.000 . 5.000 5.145 5.145 5.145 0.145 1 0 "[ ]" 2
45 1 48 ARG QB 1 58 VAL H 0.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 2
46 1 58 VAL H 1 58 VAL HB 0.000 . 3.500 2.835 2.835 2.835 . 0 0 "[ ]" 2
47 1 48 ARG QB 1 59 LYS H 0.000 . 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 2
48 1 58 VAL HB 1 59 LYS H 0.000 . 3.500 2.337 2.337 2.337 . 0 0 "[ ]" 2
49 1 58 VAL HB 1 60 HIS HE1 0.000 . 5.000 4.030 4.030 4.030 . 0 0 "[ ]" 2
50 1 58 VAL HB 1 60 HIS H 0.000 . 3.500 2.299 2.299 2.299 . 0 0 "[ ]" 2
51 1 45 LEU H 1 63 ILE H 0.000 . 3.500 3.605 3.605 3.605 0.105 1 0 "[ ]" 2
52 1 69 GLY H 1 69 GLY HA3 0.000 . 2.700 2.914 2.914 2.914 0.214 1 0 "[ ]" 2
53 1 63 ILE MG 1 71 TYR H 0.000 . 5.000 4.685 4.685 4.685 . 0 0 "[ ]" 2
54 1 69 GLY HA3 1 71 TYR H 0.000 . 3.500 3.522 3.522 3.522 0.022 1 0 "[ ]" 2
55 1 66 LEU QB 1 72 TYR QE 0.000 . 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 2
56 1 66 LEU QB 1 72 TYR QD 0.000 . 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 2
57 1 71 TYR HB3 1 72 TYR H 0.000 . 3.500 3.041 3.041 3.041 . 0 0 "[ ]" 2
58 1 71 TYR HB3 1 79 PHE H 0.000 . 5.000 3.458 3.458 3.458 . 0 0 "[ ]" 2
59 1 79 PHE QB 1 86 VAL H 0.000 . 5.000 4.848 4.848 4.848 . 0 0 "[ ]" 2
60 1 81 THR HG1 1 82 LEU H 0.000 . 5.000 1.760 1.760 1.760 . 0 0 "[ ]" 2
61 1 8 TYR QE 1 82 LEU MD1 0.000 . 5.000 1.779 1.779 1.779 . 0 0 "[ ]" 2
62 1 83 GLN QB 1 86 VAL H 0.000 . 5.000 4.508 4.508 4.508 . 0 0 "[ ]" 2
63 1 85 LEU H 1 86 VAL H 0.000 . 2.700 2.416 2.416 2.416 . 0 0 "[ ]" 2
64 1 85 LEU HA 1 86 VAL H 0.000 . 5.000 3.164 3.164 3.164 . 0 0 "[ ]" 2
65 1 86 VAL H 1 86 VAL MG1 0.000 . 2.700 2.193 2.193 2.193 . 0 0 "[ ]" 2
66 1 86 VAL H 1 86 VAL MG2 0.000 . 2.700 1.870 1.870 1.870 . 0 0 "[ ]" 2
67 1 86 VAL H 1 89 TYR QD 0.000 . 5.000 4.893 4.893 4.893 . 0 0 "[ ]" 2
68 1 86 VAL H 1 87 GLN HB3 0.000 . 3.500 2.536 2.536 2.536 . 0 0 "[ ]" 2
69 1 86 VAL H 1 87 GLN HB2 0.000 . 3.500 2.482 2.482 2.482 . 0 0 "[ ]" 2
70 1 87 GLN H 1 89 TYR QD 0.000 . 5.000 4.694 4.694 4.694 . 0 0 "[ ]" 2
71 1 86 VAL MG1 1 88 HIS H 0.000 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 2
72 1 86 VAL H 1 88 HIS H 0.000 . 5.000 2.480 2.480 2.480 . 0 0 "[ ]" 2
73 1 88 HIS H 1 89 TYR QD 0.000 . 5.000 3.366 3.366 3.366 . 0 0 "[ ]" 2
74 1 86 VAL H 1 89 TYR H 0.000 . 5.000 3.735 3.735 3.735 . 0 0 "[ ]" 2
75 1 89 TYR H 1 89 TYR QD 0.000 . 3.500 1.744 1.744 1.744 . 0 0 "[ ]" 2
76 1 89 TYR QD 1 90 SER H 0.000 . 3.500 2.605 2.605 2.605 . 0 0 "[ ]" 2
77 1 93 ALA MB 1 94 ALA H 0.000 . 2.700 2.483 2.483 2.483 . 0 0 "[ ]" 2
78 1 93 ALA MB 1 95 GLY H 0.000 . 2.700 2.271 2.271 2.271 . 0 0 "[ ]" 2
79 1 93 ALA MB 1 96 LEU H 0.000 . 3.500 2.861 2.861 2.861 . 0 0 "[ ]" 2
80 1 89 TYR QD 1 96 LEU H 0.000 . 5.000 5.066 5.066 5.066 0.066 1 0 "[ ]" 2
81 1 31 PHE QR 1 102 VAL H 0.000 . 5.000 4.344 4.344 4.344 . 0 0 "[ ]" 2
82 1 103 PRO QB 1 104 SER H 0.000 . 2.700 1.854 1.854 1.854 . 0 0 "[ ]" 2
83 1 2 ILE MD 1 105 HIS H 0.000 . 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 2
84 1 105 HIS HA 1 106 LYS H 0.000 . 3.500 3.280 3.280 3.280 . 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 64
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 0.369
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0171
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0308
_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 9 PHE 0.000 0.000 . 0 "[ ]"
1 10 GLY 0.000 0.000 . 0 "[ ]"
1 14 ARG 0.018 0.018 1 0 "[ ]"
1 15 LYS 0.045 0.045 1 0 "[ ]"
1 16 ASP 0.000 0.000 . 0 "[ ]"
1 17 ALA 0.000 0.000 . 0 "[ ]"
1 18 GLU 0.023 0.018 1 0 "[ ]"
1 19 ARG 0.093 0.048 1 0 "[ ]"
1 20 GLN 0.000 0.000 . 0 "[ ]"
1 21 LEU 0.000 0.000 . 0 "[ ]"
1 22 LEU 0.006 0.006 1 0 "[ ]"
1 23 SER 0.048 0.048 1 0 "[ ]"
1 30 THR 0.000 0.000 . 0 "[ ]"
1 32 LEU 0.000 0.000 . 0 "[ ]"
1 33 ILE 0.000 0.000 . 0 "[ ]"
1 34 ARG 0.000 0.000 . 0 "[ ]"
1 35 GLU 0.000 0.000 . 0 "[ ]"
1 36 SER 0.000 0.000 . 0 "[ ]"
1 42 ALA 0.000 0.000 . 0 "[ ]"
1 43 TYR 0.000 0.000 . 0 "[ ]"
1 44 SER 0.000 0.000 . 0 "[ ]"
1 45 LEU 0.018 0.018 1 0 "[ ]"
1 46 SER 0.000 0.000 . 0 "[ ]"
1 47 ILE 0.000 0.000 . 0 "[ ]"
1 48 ARG 0.000 0.000 . 0 "[ ]"
1 49 ASP 0.007 0.007 1 0 "[ ]"
1 51 ASP 0.000 0.000 . 0 "[ ]"
1 55 GLY 0.000 0.000 . 0 "[ ]"
1 57 HIS 0.007 0.007 1 0 "[ ]"
1 59 LYS 0.000 0.000 . 0 "[ ]"
1 61 TYR 0.018 0.018 1 0 "[ ]"
1 63 ILE 0.000 0.000 . 0 "[ ]"
1 64 ARG 0.014 0.014 1 0 "[ ]"
1 66 LEU 0.000 0.000 . 0 "[ ]"
1 70 GLY 0.000 0.000 . 0 "[ ]"
1 71 TYR 0.000 0.000 . 0 "[ ]"
1 72 TYR 0.014 0.014 1 0 "[ ]"
1 74 THR 0.000 0.000 . 0 "[ ]"
1 77 ALA 0.000 0.000 . 0 "[ ]"
1 79 PHE 0.000 0.000 . 0 "[ ]"
1 81 THR 0.011 0.011 1 0 "[ ]"
1 82 LEU 0.000 0.000 . 0 "[ ]"
1 83 GLN 0.088 0.088 1 0 "[ ]"
1 84 GLN 0.003 0.003 1 0 "[ ]"
1 85 LEU 0.011 0.011 1 0 "[ ]"
1 86 VAL 0.033 0.033 1 0 "[ ]"
1 87 GLN 0.088 0.088 1 0 "[ ]"
1 88 HIS 0.082 0.079 1 0 "[ ]"
1 89 TYR 0.000 0.000 . 0 "[ ]"
1 90 SER 0.033 0.033 1 0 "[ ]"
1 92 ARG 0.079 0.079 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 9 PHE H 1 33 ILE O 0.000 . 2.300 2.064 2.064 2.064 . 0 0 "[ ]" 3
2 1 9 PHE N 1 33 ILE O 0.000 . 3.300 3.035 3.035 3.035 . 0 0 "[ ]" 3
3 1 14 ARG O 1 18 GLU H 0.000 . 2.300 2.318 2.318 2.318 0.018 1 0 "[ ]" 3
4 1 14 ARG O 1 18 GLU N 0.000 . 3.300 3.224 3.224 3.224 . 0 0 "[ ]" 3
5 1 15 LYS O 1 19 ARG H 0.000 . 2.300 2.345 2.345 2.345 0.045 1 0 "[ ]" 3
6 1 15 LYS O 1 19 ARG N 0.000 . 3.300 3.289 3.289 3.289 . 0 0 "[ ]" 3
7 1 16 ASP O 1 20 GLN H 0.000 . 2.300 2.043 2.043 2.043 . 0 0 "[ ]" 3
8 1 16 ASP O 1 20 GLN N 0.000 . 3.300 2.574 2.574 2.574 . 0 0 "[ ]" 3
9 1 17 ALA O 1 21 LEU H 0.000 . 2.300 2.237 2.237 2.237 . 0 0 "[ ]" 3
10 1 17 ALA O 1 21 LEU N 0.000 . 3.300 3.067 3.067 3.067 . 0 0 "[ ]" 3
11 1 18 GLU O 1 22 LEU H 0.000 . 2.300 2.306 2.306 2.306 0.006 1 0 "[ ]" 3
12 1 18 GLU O 1 22 LEU N 0.000 . 3.300 3.241 3.241 3.241 . 0 0 "[ ]" 3
13 1 19 ARG O 1 23 SER H 0.000 . 2.300 2.348 2.348 2.348 0.048 1 0 "[ ]" 3
14 1 19 ARG O 1 23 SER N 0.000 . 3.300 3.107 3.107 3.107 . 0 0 "[ ]" 3
15 1 32 LEU H 1 46 SER O 0.000 . 2.300 2.094 2.094 2.094 . 0 0 "[ ]" 3
16 1 32 LEU N 1 46 SER O 0.000 . 3.300 2.696 2.696 2.696 . 0 0 "[ ]" 3
17 1 34 ARG H 1 44 SER O 0.000 . 2.300 2.173 2.173 2.173 . 0 0 "[ ]" 3
18 1 34 ARG N 1 44 SER O 0.000 . 3.300 2.995 2.995 2.995 . 0 0 "[ ]" 3
19 1 10 GLY O 1 35 GLU H 0.000 . 2.300 2.282 2.282 2.282 . 0 0 "[ ]" 3
20 1 10 GLY O 1 35 GLU N 0.000 . 3.300 3.050 3.050 3.050 . 0 0 "[ ]" 3
21 1 36 SER H 1 42 ALA O 0.000 . 2.300 2.037 2.037 2.037 . 0 0 "[ ]" 3
22 1 36 SER N 1 42 ALA O 0.000 . 3.300 2.896 2.896 2.896 . 0 0 "[ ]" 3
23 1 45 LEU H 1 61 TYR O 0.000 . 2.300 2.318 2.318 2.318 0.018 1 0 "[ ]" 3
24 1 45 LEU N 1 61 TYR O 0.000 . 3.300 2.921 2.921 2.921 . 0 0 "[ ]" 3
25 1 47 ILE H 1 59 LYS O 0.000 . 2.300 2.057 2.057 2.057 . 0 0 "[ ]" 3
26 1 47 ILE N 1 59 LYS O 0.000 . 3.300 2.975 2.975 2.975 . 0 0 "[ ]" 3
27 1 30 THR O 1 48 ARG H 0.000 . 2.300 2.093 2.093 2.093 . 0 0 "[ ]" 3
28 1 30 THR O 1 48 ARG N 0.000 . 3.300 2.806 2.806 2.806 . 0 0 "[ ]" 3
29 1 49 ASP H 1 57 HIS O 0.000 . 2.300 2.307 2.307 2.307 0.007 1 0 "[ ]" 3
30 1 49 ASP N 1 57 HIS O 0.000 . 3.300 3.263 3.263 3.263 . 0 0 "[ ]" 3
31 1 51 ASP H 1 55 GLY O 0.000 . 2.300 2.090 2.090 2.090 . 0 0 "[ ]" 3
32 1 51 ASP N 1 55 GLY O 0.000 . 3.300 3.026 3.026 3.026 . 0 0 "[ ]" 3
33 1 47 ILE O 1 59 LYS H 0.000 . 2.300 2.092 2.092 2.092 . 0 0 "[ ]" 3
34 1 47 ILE O 1 59 LYS N 0.000 . 3.300 2.869 2.869 2.869 . 0 0 "[ ]" 3
35 1 45 LEU O 1 61 TYR H 0.000 . 2.300 2.103 2.103 2.103 . 0 0 "[ ]" 3
36 1 45 LEU O 1 61 TYR N 0.000 . 3.300 2.847 2.847 2.847 . 0 0 "[ ]" 3
37 1 43 TYR O 1 63 ILE H 0.000 . 2.300 2.084 2.084 2.084 . 0 0 "[ ]" 3
38 1 43 TYR O 1 63 ILE N 0.000 . 3.300 2.913 2.913 2.913 . 0 0 "[ ]" 3
39 1 64 ARG H 1 72 TYR O 0.000 . 2.300 2.098 2.098 2.098 . 0 0 "[ ]" 3
40 1 64 ARG N 1 72 TYR O 0.000 . 3.300 3.039 3.039 3.039 . 0 0 "[ ]" 3
41 1 66 LEU H 1 70 GLY O 0.000 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 3
42 1 66 LEU N 1 70 GLY O 0.000 . 3.300 3.033 3.033 3.033 . 0 0 "[ ]" 3
43 1 71 TYR H 1 79 PHE O 0.000 . 2.300 2.047 2.047 2.047 . 0 0 "[ ]" 3
44 1 71 TYR N 1 79 PHE O 0.000 . 3.300 2.851 2.851 2.851 . 0 0 "[ ]" 3
45 1 64 ARG O 1 72 TYR H 0.000 . 2.300 2.314 2.314 2.314 0.014 1 0 "[ ]" 3
46 1 64 ARG O 1 72 TYR N 0.000 . 3.300 3.256 3.256 3.256 . 0 0 "[ ]" 3
47 1 74 THR O 1 77 ALA H 0.000 . 2.300 2.089 2.089 2.089 . 0 0 "[ ]" 3
48 1 74 THR O 1 77 ALA N 0.000 . 3.300 3.066 3.066 3.066 . 0 0 "[ ]" 3
49 1 71 TYR O 1 79 PHE H 0.000 . 2.300 2.082 2.082 2.082 . 0 0 "[ ]" 3
50 1 71 TYR O 1 79 PHE N 0.000 . 3.300 2.671 2.671 2.671 . 0 0 "[ ]" 3
51 1 81 THR O 1 85 LEU H 0.000 . 2.300 2.311 2.311 2.311 0.011 1 0 "[ ]" 3
52 1 81 THR O 1 85 LEU N 0.000 . 3.300 3.173 3.173 3.173 . 0 0 "[ ]" 3
53 1 82 LEU O 1 86 VAL H 0.000 . 2.300 2.026 2.026 2.026 . 0 0 "[ ]" 3
54 1 82 LEU O 1 86 VAL N 0.000 . 3.300 2.881 2.881 2.881 . 0 0 "[ ]" 3
55 1 83 GLN O 1 87 GLN H 0.000 . 2.300 2.388 2.388 2.388 0.088 1 0 "[ ]" 3
56 1 83 GLN O 1 87 GLN N 0.000 . 3.300 3.037 3.037 3.037 . 0 0 "[ ]" 3
57 1 84 GLN O 1 88 HIS H 0.000 . 2.300 2.303 2.303 2.303 0.003 1 0 "[ ]" 3
58 1 84 GLN O 1 88 HIS N 0.000 . 3.300 3.148 3.148 3.148 . 0 0 "[ ]" 3
59 1 85 LEU O 1 89 TYR H 0.000 . 2.300 1.891 1.891 1.891 . 0 0 "[ ]" 3
60 1 85 LEU O 1 89 TYR N 0.000 . 3.300 2.850 2.850 2.850 . 0 0 "[ ]" 3
61 1 86 VAL O 1 90 SER H 0.000 . 2.300 2.333 2.333 2.333 0.033 1 0 "[ ]" 3
62 1 86 VAL O 1 90 SER N 0.000 . 3.300 3.013 3.013 3.013 . 0 0 "[ ]" 3
63 1 88 HIS O 1 92 ARG H 0.000 . 2.300 2.379 2.379 2.379 0.079 1 0 "[ ]" 3
64 1 88 HIS O 1 92 ARG N 0.000 . 3.300 3.096 3.096 3.096 . 0 0 "[ ]" 3
stop_
save_
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