NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380484 |
1igl   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1igl
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 511
_Distance_constraint_stats_list.Viol_count 979
_Distance_constraint_stats_list.Viol_total 1222.199
_Distance_constraint_stats_list.Viol_max 0.342
_Distance_constraint_stats_list.Viol_rms 0.0252
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0624
_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 TYR 0.056 0.023 1 0 "[ . 1 . 2]"
1 3 ARG 0.030 0.018 13 0 "[ . 1 . 2]"
1 4 PRO 0.708 0.125 14 0 "[ . 1 . 2]"
1 5 SER 0.714 0.125 14 0 "[ . 1 . 2]"
1 6 GLU 0.406 0.075 16 0 "[ . 1 . 2]"
1 7 THR 0.467 0.054 4 0 "[ . 1 . 2]"
1 8 LEU 0.008 0.008 17 0 "[ . 1 . 2]"
1 9 CYS 0.587 0.065 18 0 "[ . 1 . 2]"
1 10 GLY 1.244 0.163 2 0 "[ . 1 . 2]"
1 11 GLY 0.051 0.039 7 0 "[ . 1 . 2]"
1 12 GLU 0.503 0.050 4 0 "[ . 1 . 2]"
1 13 LEU 2.460 0.163 2 0 "[ . 1 . 2]"
1 14 VAL 0.051 0.039 7 0 "[ . 1 . 2]"
1 15 ASP 0.802 0.058 13 0 "[ . 1 . 2]"
1 16 THR 0.052 0.052 6 0 "[ . 1 . 2]"
1 17 LEU 3.201 0.181 7 0 "[ . 1 . 2]"
1 18 GLN 1.909 0.163 13 0 "[ . 1 . 2]"
1 19 PHE 0.098 0.025 18 0 "[ . 1 . 2]"
1 20 VAL 3.579 0.181 7 0 "[ . 1 . 2]"
1 21 CYS 5.489 0.174 13 0 "[ . 1 . 2]"
1 22 GLY 1.585 0.206 9 0 "[ . 1 . 2]"
1 23 ASP 1.022 0.206 9 0 "[ . 1 . 2]"
1 24 ARG 5.742 0.342 17 0 "[ . 1 . 2]"
1 25 GLY 5.181 0.342 17 0 "[ . 1 . 2]"
1 26 PHE 0.190 0.093 11 0 "[ . 1 . 2]"
1 27 TYR 0.981 0.153 6 0 "[ . 1 . 2]"
1 28 PHE 1.059 0.153 6 0 "[ . 1 . 2]"
1 29 SER 0.850 0.109 13 0 "[ . 1 . 2]"
1 30 ARG 1.015 0.121 14 0 "[ . 1 . 2]"
1 31 PRO 1.611 0.172 20 0 "[ . 1 . 2]"
1 32 ALA 1.448 0.172 20 0 "[ . 1 . 2]"
1 33 SER 1.565 0.124 20 0 "[ . 1 . 2]"
1 34 ARG 2.052 0.144 19 0 "[ . 1 . 2]"
1 35 VAL 2.356 0.157 17 0 "[ . 1 . 2]"
1 36 SER 4.367 0.262 17 0 "[ . 1 . 2]"
1 37 ARG 3.484 0.262 17 0 "[ . 1 . 2]"
1 38 ARG 1.210 0.133 11 0 "[ . 1 . 2]"
1 39 SER 0.694 0.107 12 0 "[ . 1 . 2]"
1 40 ARG 1.296 0.249 6 0 "[ . 1 . 2]"
1 41 GLY 0.455 0.122 18 0 "[ . 1 . 2]"
1 42 ILE 1.853 0.140 10 0 "[ . 1 . 2]"
1 43 VAL 1.264 0.106 12 0 "[ . 1 . 2]"
1 44 GLU 2.122 0.127 17 0 "[ . 1 . 2]"
1 45 GLU 4.058 0.171 12 0 "[ . 1 . 2]"
1 46 CYS 2.013 0.215 14 0 "[ . 1 . 2]"
1 47 CYS 1.703 0.134 18 0 "[ . 1 . 2]"
1 48 PHE 5.667 0.282 19 0 "[ . 1 . 2]"
1 49 ARG 3.776 0.231 10 0 "[ . 1 . 2]"
1 50 SER 1.172 0.231 10 0 "[ . 1 . 2]"
1 51 CYS 1.279 0.169 14 0 "[ . 1 . 2]"
1 52 ASP 0.277 0.066 17 0 "[ . 1 . 2]"
1 53 LEU 0.858 0.131 12 0 "[ . 1 . 2]"
1 54 ALA 0.858 0.131 12 0 "[ . 1 . 2]"
1 55 LEU 4.221 0.231 9 0 "[ . 1 . 2]"
1 56 LEU 2.069 0.138 16 0 "[ . 1 . 2]"
1 57 GLU 0.608 0.065 12 0 "[ . 1 . 2]"
1 58 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 TYR 1.859 0.114 14 0 "[ . 1 . 2]"
1 60 CYS 4.133 0.182 8 0 "[ . 1 . 2]"
1 61 ALA 0.047 0.029 2 0 "[ . 1 . 2]"
1 62 THR 0.958 0.158 4 0 "[ . 1 . 2]"
1 63 PRO 0.029 0.019 2 0 "[ . 1 . 2]"
1 64 ALA 0.443 0.153 15 0 "[ . 1 . 2]"
1 65 LYS 2.650 0.257 12 0 "[ . 1 . 2]"
1 66 SER 0.039 0.025 16 0 "[ . 1 . 2]"
1 67 GLU 0.039 0.025 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 TYR H 1 2 TYR HB3 0.000 . 4.000 3.586 2.614 4.023 0.023 1 0 "[ . 1 . 2]" 1
2 1 2 TYR H 1 2 TYR HB2 0.000 . 4.000 3.056 2.370 4.003 0.003 2 0 "[ . 1 . 2]" 1
3 1 2 TYR H 1 3 ARG H 0.000 . 5.000 3.983 1.983 4.663 . 0 0 "[ . 1 . 2]" 1
4 1 2 TYR HB3 1 3 ARG H 0.000 . 4.000 2.848 1.906 4.018 0.018 13 0 "[ . 1 . 2]" 1
5 1 2 TYR HB2 1 3 ARG H 0.000 . 4.000 3.161 2.286 4.013 0.013 3 0 "[ . 1 . 2]" 1
6 1 2 TYR QE 1 53 LEU MD1 0.000 . 8.230 5.075 3.726 6.276 . 0 0 "[ . 1 . 2]" 1
7 1 4 PRO HA 1 5 SER H 0.000 . 3.000 2.825 2.305 3.125 0.125 14 0 "[ . 1 . 2]" 1
8 1 4 PRO QG 1 5 SER H 0.000 . 4.880 3.420 2.274 4.271 . 0 0 "[ . 1 . 2]" 1
9 1 4 PRO HD3 1 5 SER H 0.000 . 5.000 4.775 4.159 5.072 0.072 1 0 "[ . 1 . 2]" 1
10 1 4 PRO HD2 1 5 SER H 0.000 . 5.000 4.284 3.088 5.062 0.062 1 0 "[ . 1 . 2]" 1
11 1 5 SER H 1 5 SER QB 0.000 . 3.000 2.604 2.226 2.862 . 0 0 "[ . 1 . 2]" 1
12 1 5 SER H 1 6 GLU H 0.000 . 5.000 3.995 1.774 4.615 0.006 5 0 "[ . 1 . 2]" 1
13 1 5 SER QB 1 6 GLU H 0.000 . 4.000 2.970 2.012 3.648 . 0 0 "[ . 1 . 2]" 1
14 1 6 GLU H 1 6 GLU HB3 0.000 . 4.000 3.432 2.825 4.075 0.075 16 0 "[ . 1 . 2]" 1
15 1 6 GLU H 1 6 GLU HB2 0.000 . 4.000 3.693 2.543 4.036 0.036 15 0 "[ . 1 . 2]" 1
16 1 6 GLU H 1 6 GLU QG 0.000 . 4.880 2.708 2.157 3.893 . 0 0 "[ . 1 . 2]" 1
17 1 6 GLU H 1 7 THR H 0.000 . 5.000 4.439 4.172 4.709 . 0 0 "[ . 1 . 2]" 1
18 1 6 GLU HA 1 7 THR H 0.000 . 3.000 2.528 2.167 3.006 0.006 15 0 "[ . 1 . 2]" 1
19 1 6 GLU HB3 1 7 THR H 0.000 . 4.000 3.447 1.966 4.037 0.037 19 0 "[ . 1 . 2]" 1
20 1 6 GLU HB2 1 7 THR H 0.000 . 4.000 2.593 1.738 3.835 0.042 5 0 "[ . 1 . 2]" 1
21 1 6 GLU HB2 1 8 LEU MD1 0.000 . 5.000 3.471 1.922 4.165 . 0 0 "[ . 1 . 2]" 1
22 1 6 GLU HB2 1 8 LEU MD2 0.000 . 5.000 3.556 2.090 4.168 . 0 0 "[ . 1 . 2]" 1
23 1 6 GLU HG2 1 8 LEU MD1 0.000 . 5.000 3.005 1.927 4.155 . 0 0 "[ . 1 . 2]" 1
24 1 6 GLU HG2 1 8 LEU MD2 0.000 . 5.000 3.231 2.002 4.044 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLU QG 1 7 THR H 0.000 . 4.880 3.883 2.669 4.422 . 0 0 "[ . 1 . 2]" 1
26 1 7 THR HA 1 46 CYS HA 0.000 . 5.000 3.883 2.816 4.737 . 0 0 "[ . 1 . 2]" 1
27 1 7 THR HB 1 46 CYS HA 0.000 . 5.000 4.703 3.393 5.054 0.054 4 0 "[ . 1 . 2]" 1
28 1 7 THR MG 1 8 LEU H 0.000 . 5.000 3.926 3.418 4.274 . 0 0 "[ . 1 . 2]" 1
29 1 8 LEU H 1 8 LEU HG 0.000 . 5.000 2.970 1.772 4.629 0.008 17 0 "[ . 1 . 2]" 1
30 1 8 LEU MD1 1 12 GLU HG3 0.000 . 7.850 5.327 3.142 6.563 . 0 0 "[ . 1 . 2]" 1
31 1 8 LEU MD1 1 12 GLU HG2 0.000 . 7.850 4.040 1.929 6.337 . 0 0 "[ . 1 . 2]" 1
32 1 8 LEU MD1 1 13 LEU HA 0.000 . 6.100 2.781 1.995 3.755 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU MD1 1 13 LEU MD1 0.000 . 7.200 3.532 2.497 4.911 . 0 0 "[ . 1 . 2]" 1
34 1 8 LEU MD1 1 13 LEU MD2 0.000 . 7.200 4.785 4.175 4.956 . 0 0 "[ . 1 . 2]" 1
35 1 8 LEU MD1 1 46 CYS HB3 0.000 . 7.850 4.409 3.270 6.219 . 0 0 "[ . 1 . 2]" 1
36 1 8 LEU MD1 1 46 CYS HB2 0.000 . 7.850 4.859 4.095 6.555 . 0 0 "[ . 1 . 2]" 1
37 1 8 LEU MD2 1 13 LEU HA 0.000 . 6.100 3.153 1.975 5.018 . 0 0 "[ . 1 . 2]" 1
38 1 8 LEU MD2 1 46 CYS HB3 0.000 . 7.850 5.841 4.250 6.500 . 0 0 "[ . 1 . 2]" 1
39 1 8 LEU MD2 1 46 CYS HB2 0.000 . 7.850 6.354 4.302 6.582 . 0 0 "[ . 1 . 2]" 1
40 1 8 LEU QD 1 9 CYS H 0.000 . 6.570 3.766 2.787 4.265 . 0 0 "[ . 1 . 2]" 1
41 1 8 LEU QD 1 12 GLU QG 0.000 . 6.330 2.321 1.911 3.651 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU QD 1 13 LEU H 0.000 . 7.670 3.921 2.922 4.765 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU QD 1 46 CYS QB 0.000 . 6.800 3.835 3.134 4.485 . 0 0 "[ . 1 . 2]" 1
44 1 9 CYS HA 1 13 LEU MD1 0.000 . 6.100 3.124 1.995 4.238 . 0 0 "[ . 1 . 2]" 1
45 1 9 CYS HA 1 13 LEU MD2 0.000 . 6.100 3.166 2.232 4.008 . 0 0 "[ . 1 . 2]" 1
46 1 9 CYS H 1 9 CYS HB3 0.000 . 4.000 3.185 2.721 4.007 0.007 12 0 "[ . 1 . 2]" 1
47 1 9 CYS H 1 9 CYS HB2 0.000 . 4.000 3.452 3.058 4.026 0.026 17 0 "[ . 1 . 2]" 1
48 1 9 CYS HA 1 13 LEU HB3 0.000 . 5.000 2.624 1.884 3.528 . 0 0 "[ . 1 . 2]" 1
49 1 9 CYS HA 1 13 LEU HB2 0.000 . 5.000 2.557 1.906 4.831 . 0 0 "[ . 1 . 2]" 1
50 1 9 CYS CB 1 47 CYS SG 0.000 3.000 3.100 3.028 2.960 3.092 0.040 6 0 "[ . 1 . 2]" 1
51 1 9 CYS HB3 1 10 GLY H 0.000 . 4.000 3.471 2.842 3.918 . 0 0 "[ . 1 . 2]" 1
52 1 9 CYS HB3 1 13 LEU MD1 0.000 . 7.850 5.145 3.556 6.286 . 0 0 "[ . 1 . 2]" 1
53 1 9 CYS HB3 1 13 LEU MD2 0.000 . 7.850 4.963 2.383 6.156 . 0 0 "[ . 1 . 2]" 1
54 1 9 CYS HB2 1 10 GLY H 0.000 . 4.000 3.501 1.877 4.049 0.049 2 0 "[ . 1 . 2]" 1
55 1 9 CYS HB2 1 13 LEU MD1 0.000 . 7.850 4.717 3.557 6.141 . 0 0 "[ . 1 . 2]" 1
56 1 9 CYS HB2 1 13 LEU MD2 0.000 . 7.850 4.720 2.460 6.047 . 0 0 "[ . 1 . 2]" 1
57 1 9 CYS QB 1 13 LEU QD 0.000 . 6.800 3.654 2.132 4.438 . 0 0 "[ . 1 . 2]" 1
58 1 9 CYS SG 1 47 CYS CB 0.000 3.000 3.100 3.043 2.935 3.121 0.065 18 0 "[ . 1 . 2]" 1
59 1 9 CYS SG 1 47 CYS SG 0.000 . 2.100 2.020 2.016 2.024 . 0 0 "[ . 1 . 2]" 1
60 1 10 GLY H 1 11 GLY H 0.000 . 5.000 4.110 2.577 4.689 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLY H 1 13 LEU HG 0.000 . 5.000 5.053 4.893 5.163 0.163 2 0 "[ . 1 . 2]" 1
62 1 10 GLY H 1 13 LEU MD1 0.000 . 6.100 4.048 2.654 5.112 . 0 0 "[ . 1 . 2]" 1
63 1 10 GLY H 1 13 LEU MD2 0.000 . 6.100 3.057 2.153 3.778 . 0 0 "[ . 1 . 2]" 1
64 1 11 GLY H 1 12 GLU H 0.000 . 5.000 3.035 2.597 3.822 . 0 0 "[ . 1 . 2]" 1
65 1 11 GLY HA3 1 14 VAL QG 0.000 . 7.100 3.710 3.352 4.287 . 0 0 "[ . 1 . 2]" 1
66 1 11 GLY HA2 1 14 VAL QG 0.000 . 7.100 2.432 1.978 3.189 . 0 0 "[ . 1 . 2]" 1
67 1 11 GLY HA2 1 14 VAL HB 0.000 . 5.000 3.613 2.601 5.039 0.039 7 0 "[ . 1 . 2]" 1
68 1 12 GLU H 1 12 GLU QG 0.000 . 4.880 3.821 1.839 4.080 . 0 0 "[ . 1 . 2]" 1
69 1 12 GLU H 1 13 LEU H 0.000 . 5.000 2.603 2.090 2.911 . 0 0 "[ . 1 . 2]" 1
70 1 12 GLU HA 1 15 ASP HB3 0.000 . 5.000 3.813 2.194 4.810 . 0 0 "[ . 1 . 2]" 1
71 1 12 GLU HA 1 15 ASP HB2 0.000 . 5.000 3.311 2.353 4.174 . 0 0 "[ . 1 . 2]" 1
72 1 13 LEU HA 1 16 THR HB 0.000 . 5.000 3.520 2.067 5.052 0.052 6 0 "[ . 1 . 2]" 1
73 1 13 LEU HG 1 14 VAL HA 0.000 . 5.000 3.649 2.830 4.569 . 0 0 "[ . 1 . 2]" 1
74 1 13 LEU HG 1 17 LEU MD1 . . 6.100 4.143 3.442 4.634 . 0 0 "[ . 1 . 2]" 1
75 1 13 LEU HG 1 17 LEU MD2 0.000 . 6.100 4.938 3.535 5.106 . 0 0 "[ . 1 . 2]" 1
76 1 13 LEU HG 1 42 ILE MD 0.000 . 6.100 3.946 2.741 5.073 . 0 0 "[ . 1 . 2]" 1
77 1 13 LEU MD1 1 46 CYS HB3 0.000 . 6.100 1.875 1.778 2.022 0.002 12 0 "[ . 1 . 2]" 1
78 1 13 LEU MD1 1 46 CYS HB2 0.000 . 6.100 2.669 1.995 3.292 . 0 0 "[ . 1 . 2]" 1
79 1 13 LEU MD2 1 46 CYS HB3 0.000 . 6.100 3.121 1.860 4.540 . 0 0 "[ . 1 . 2]" 1
80 1 13 LEU MD2 1 46 CYS HB2 0.000 . 6.100 3.967 1.907 5.086 . 0 0 "[ . 1 . 2]" 1
81 1 14 VAL H 1 15 ASP H 0.000 . 5.000 2.564 2.050 2.884 . 0 0 "[ . 1 . 2]" 1
82 1 14 VAL HA 1 17 LEU QB 0.000 . 5.880 3.785 3.028 4.200 . 0 0 "[ . 1 . 2]" 1
83 1 14 VAL HA 1 17 LEU MD1 0.000 . 6.100 2.977 2.683 4.866 . 0 0 "[ . 1 . 2]" 1
84 1 14 VAL HA 1 17 LEU MD2 0.000 . 6.100 4.853 2.961 5.157 . 0 0 "[ . 1 . 2]" 1
85 1 14 VAL HA 1 42 ILE MD 0.000 . 6.100 4.698 3.491 5.037 . 0 0 "[ . 1 . 2]" 1
86 1 14 VAL HA 1 17 LEU HG 0.000 . 6.100 3.768 3.367 5.310 . 0 0 "[ . 1 . 2]" 1
87 1 15 ASP H 1 15 ASP HB3 0.000 . 4.000 2.882 2.563 3.673 . 0 0 "[ . 1 . 2]" 1
88 1 15 ASP H 1 15 ASP HB2 0.000 . 4.000 2.502 2.190 2.727 . 0 0 "[ . 1 . 2]" 1
89 1 15 ASP H 1 16 THR H 0.000 . 5.000 2.623 2.476 2.856 . 0 0 "[ . 1 . 2]" 1
90 1 15 ASP HA 1 18 GLN QB 0.000 . 5.880 2.083 1.875 2.383 . 0 0 "[ . 1 . 2]" 1
91 1 15 ASP HA 1 18 GLN HG3 0.000 . 5.000 4.414 3.550 5.012 0.012 7 0 "[ . 1 . 2]" 1
92 1 15 ASP HA 1 18 GLN HG2 0.000 . 5.000 4.445 3.832 5.028 0.028 3 0 "[ . 1 . 2]" 1
93 1 15 ASP HA 1 18 GLN HB3 0.000 . 5.000 2.437 1.998 2.997 . 0 0 "[ . 1 . 2]" 1
94 1 15 ASP HA 1 18 GLN HB2 0.000 . 5.000 2.358 2.118 2.702 . 0 0 "[ . 1 . 2]" 1
95 1 12 GLU HG2 1 15 ASP HB3 0.000 . 5.000 4.335 3.675 5.050 0.050 4 0 "[ . 1 . 2]" 1
96 1 12 GLU HG3 1 15 ASP HB2 0.000 . 5.000 4.798 3.713 5.040 0.040 14 0 "[ . 1 . 2]" 1
97 1 12 GLU HG2 1 15 ASP HB2 0.000 . 5.000 4.747 3.664 5.039 0.039 15 0 "[ . 1 . 2]" 1
98 1 15 ASP HB2 1 18 GLN HB3 0.000 . 5.000 4.637 4.074 5.036 0.036 19 0 "[ . 1 . 2]" 1
99 1 15 ASP HB2 1 18 GLN HB2 0.000 . 5.000 4.902 4.637 5.058 0.058 13 0 "[ . 1 . 2]" 1
100 1 16 THR H 1 17 LEU H 0.000 . 5.000 2.854 2.645 3.047 . 0 0 "[ . 1 . 2]" 1
101 1 13 LEU HA 1 16 THR H 0.000 . 5.000 3.143 2.711 3.412 . 0 0 "[ . 1 . 2]" 1
102 1 13 LEU MD1 1 16 THR MG 0.000 . 7.200 3.136 1.861 4.814 . 0 0 "[ . 1 . 2]" 1
103 1 13 LEU MD2 1 16 THR MG 0.000 . 7.200 4.251 3.572 4.892 . 0 0 "[ . 1 . 2]" 1
104 1 17 LEU H 1 17 LEU MD1 0.000 . 4.000 3.329 3.178 3.402 . 0 0 "[ . 1 . 2]" 1
105 1 17 LEU H 1 17 LEU MD2 0.000 . 4.000 3.280 2.979 3.402 . 0 0 "[ . 1 . 2]" 1
106 1 17 LEU H 1 26 PHE QD . . 7.130 5.213 4.638 5.513 . 0 0 "[ . 1 . 2]" 1
107 1 17 LEU H 1 56 LEU MD1 0.000 . 7.130 4.322 3.114 5.515 . 0 0 "[ . 1 . 2]" 1
108 1 17 LEU HA 1 20 VAL H . . 5.000 2.985 2.628 3.350 . 0 0 "[ . 1 . 2]" 1
109 1 17 LEU HA 1 20 VAL HB 0.000 . 5.000 3.279 2.040 4.785 . 0 0 "[ . 1 . 2]" 1
110 1 17 LEU HA 1 20 VAL MG1 0.000 . 6.100 2.908 1.872 4.394 . 0 0 "[ . 1 . 2]" 1
111 1 17 LEU HA 1 20 VAL MG2 0.000 . 6.100 3.684 1.909 4.894 . 0 0 "[ . 1 . 2]" 1
112 1 17 LEU HA 1 21 CYS H 0.000 . 5.000 2.440 1.987 2.874 . 0 0 "[ . 1 . 2]" 1
113 1 17 LEU HA 1 56 LEU HA 0.000 . 5.000 4.283 3.891 4.955 . 0 0 "[ . 1 . 2]" 1
114 1 17 LEU QB 1 26 PHE QD 0.000 . 8.010 2.515 1.908 3.203 . 0 0 "[ . 1 . 2]" 1
115 1 17 LEU HG 1 26 PHE QD 0.000 . 7.130 4.466 2.770 4.882 . 0 0 "[ . 1 . 2]" 1
116 1 17 LEU MD1 1 21 CYS H 0.000 . 6.100 5.073 3.138 5.211 . 0 0 "[ . 1 . 2]" 1
117 1 17 LEU MD1 1 21 CYS HB2 0.000 . 7.850 4.164 3.086 4.585 . 0 0 "[ . 1 . 2]" 1
118 1 17 LEU MD1 1 26 PHE HB3 0.000 . 6.100 2.941 2.377 3.849 . 0 0 "[ . 1 . 2]" 1
119 1 17 LEU MD1 1 26 PHE HB2 0.000 . 6.100 2.243 1.887 3.670 . 0 0 "[ . 1 . 2]" 1
120 1 17 LEU MD1 1 26 PHE QD 0.000 . 8.230 2.374 1.966 3.870 . 0 0 "[ . 1 . 2]" 1
121 1 17 LEU MD1 1 42 ILE HA 0.000 . 6.100 4.882 4.655 5.036 . 0 0 "[ . 1 . 2]" 1
122 1 17 LEU MD1 1 56 LEU HA 0.000 . 6.100 3.965 2.462 4.370 . 0 0 "[ . 1 . 2]" 1
123 1 17 LEU MD1 1 56 LEU HG 0.000 . 6.100 4.653 3.402 5.139 . 0 0 "[ . 1 . 2]" 1
124 1 17 LEU MD1 1 59 TYR HA 0.000 . 6.100 4.911 4.169 4.995 . 0 0 "[ . 1 . 2]" 1
125 1 17 LEU MD1 1 59 TYR HB3 0.000 . 7.850 2.632 2.121 2.827 . 0 0 "[ . 1 . 2]" 1
126 1 17 LEU MD1 1 59 TYR HB2 0.000 . 7.850 3.339 1.841 3.839 . 0 0 "[ . 1 . 2]" 1
127 1 13 LEU MD1 1 17 LEU MD1 0.000 . 7.200 4.335 3.179 4.887 . 0 0 "[ . 1 . 2]" 1
128 1 13 LEU MD2 1 17 LEU MD1 0.000 . 7.200 4.173 3.180 4.870 . 0 0 "[ . 1 . 2]" 1
129 1 17 LEU MD2 1 21 CYS H 0.000 . 6.100 3.828 3.394 5.197 . 0 0 "[ . 1 . 2]" 1
130 1 17 LEU MD2 1 21 CYS HB2 0.000 . 7.850 3.337 2.517 4.509 . 0 0 "[ . 1 . 2]" 1
131 1 17 LEU MD2 1 26 PHE HB3 0.000 . 6.100 3.111 2.766 3.642 . 0 0 "[ . 1 . 2]" 1
132 1 17 LEU MD2 1 26 PHE HB2 0.000 . 6.100 3.152 2.695 3.741 . 0 0 "[ . 1 . 2]" 1
133 1 17 LEU MD2 1 26 PHE QD 0.000 . 8.230 3.632 2.273 4.153 . 0 0 "[ . 1 . 2]" 1
134 1 17 LEU MD2 1 42 ILE HA 0.000 . 6.100 4.867 4.596 4.967 . 0 0 "[ . 1 . 2]" 1
135 1 17 LEU MD2 1 56 LEU HA 0.000 . 6.100 2.052 1.785 4.242 . 0 0 "[ . 1 . 2]" 1
136 1 17 LEU MD2 1 56 LEU HG 0.000 . 6.100 2.995 1.993 4.913 . 0 0 "[ . 1 . 2]" 1
137 1 17 LEU MD2 1 59 TYR HA 0.000 . 6.100 4.249 3.888 4.872 . 0 0 "[ . 1 . 2]" 1
138 1 17 LEU MD2 1 59 TYR HB3 0.000 . 7.850 2.263 1.815 2.799 . 0 0 "[ . 1 . 2]" 1
139 1 17 LEU MD2 1 59 TYR HB2 0.000 . 7.850 2.068 1.826 3.381 . 0 0 "[ . 1 . 2]" 1
140 1 17 LEU QD 1 26 PHE HA 0.000 . 7.670 4.123 3.952 4.419 . 0 0 "[ . 1 . 2]" 1
141 1 17 LEU QD 1 59 TYR QB 0.000 . 6.800 1.797 1.666 2.169 0.114 14 0 "[ . 1 . 2]" 1
142 1 18 GLN H 1 26 PHE QE . . 7.130 3.449 2.780 3.932 . 0 0 "[ . 1 . 2]" 1
143 1 18 GLN HA 1 21 CYS HB3 0.000 . 5.000 3.643 3.359 5.094 0.094 19 0 "[ . 1 . 2]" 1
144 1 18 GLN HA 1 21 CYS HB2 0.000 . 5.000 5.055 4.665 5.163 0.163 13 0 "[ . 1 . 2]" 1
145 1 18 GLN QB 1 26 PHE QD 0.000 . 8.010 5.117 4.649 5.400 . 0 0 "[ . 1 . 2]" 1
146 1 6 GLU HG3 1 19 PHE HZ 0.000 . 7.130 6.652 5.563 7.155 0.025 18 0 "[ . 1 . 2]" 1
147 1 6 GLU HG2 1 19 PHE HZ 0.000 . 7.130 6.207 4.662 6.920 . 0 0 "[ . 1 . 2]" 1
148 1 8 LEU MD1 1 19 PHE QD 0.000 . 8.230 5.048 3.904 5.522 . 0 0 "[ . 1 . 2]" 1
149 1 8 LEU MD2 1 19 PHE QD 0.000 . 8.230 4.750 4.084 5.798 . 0 0 "[ . 1 . 2]" 1
150 1 19 PHE QE 1 53 LEU HA 0.000 . 7.130 4.653 3.990 5.616 . 0 0 "[ . 1 . 2]" 1
151 1 19 PHE QE 1 56 LEU MD1 0.000 . 8.230 5.512 4.820 6.089 . 0 0 "[ . 1 . 2]" 1
152 1 8 LEU MD1 1 19 PHE QE 0.000 . 8.230 4.033 2.880 5.003 . 0 0 "[ . 1 . 2]" 1
153 1 8 LEU MD2 1 19 PHE QE 0.000 . 8.230 4.144 3.217 4.965 . 0 0 "[ . 1 . 2]" 1
154 1 19 PHE QE 1 56 LEU MD2 0.000 . 8.230 3.933 2.824 5.193 . 0 0 "[ . 1 . 2]" 1
155 1 19 PHE QE 1 57 GLU HA 0.000 . 7.130 6.243 5.548 6.732 . 0 0 "[ . 1 . 2]" 1
156 1 17 LEU HB2 1 20 VAL H 0.000 . 5.000 5.137 5.074 5.181 0.181 7 0 "[ . 1 . 2]" 1
157 1 16 THR HA 1 20 VAL H 0.000 . 5.000 4.359 4.083 4.784 . 0 0 "[ . 1 . 2]" 1
158 1 20 VAL H 1 20 VAL HB 0.000 . 3.000 2.442 1.944 3.098 0.098 11 0 "[ . 1 . 2]" 1
159 1 20 VAL H 1 20 VAL MG1 0.000 . 4.000 2.973 1.803 3.554 . 0 0 "[ . 1 . 2]" 1
160 1 20 VAL H 1 20 VAL MG2 0.000 . 4.000 2.801 1.657 3.585 0.123 9 0 "[ . 1 . 2]" 1
161 1 20 VAL H 1 21 CYS H 0.000 . 5.000 2.688 2.393 2.939 . 0 0 "[ . 1 . 2]" 1
162 1 20 VAL H 1 53 LEU MD1 0.000 . 6.100 4.988 4.092 5.131 . 0 0 "[ . 1 . 2]" 1
163 1 20 VAL H 1 53 LEU MD2 0.000 . 6.100 5.009 4.893 5.105 . 0 0 "[ . 1 . 2]" 1
164 1 20 VAL MG1 1 21 CYS H 0.000 . 5.000 2.543 1.787 3.959 . 0 0 "[ . 1 . 2]" 1
165 1 20 VAL MG2 1 21 CYS H 0.000 . 5.000 3.529 2.496 4.134 . 0 0 "[ . 1 . 2]" 1
166 1 20 VAL QG 1 57 GLU HA 0.000 . 7.660 1.990 1.754 2.641 0.026 17 0 "[ . 1 . 2]" 1
167 1 20 VAL QG 1 57 GLU QG 0.000 . 8.540 2.398 1.740 3.636 0.040 16 0 "[ . 1 . 2]" 1
168 1 21 CYS H 1 21 CYS HB3 0.000 . 4.000 2.463 2.218 3.387 . 0 0 "[ . 1 . 2]" 1
169 1 21 CYS H 1 21 CYS HB2 0.000 . 4.000 2.518 2.030 3.117 . 0 0 "[ . 1 . 2]" 1
170 1 21 CYS H 1 22 GLY H 0.000 . 5.000 2.854 2.511 3.317 . 0 0 "[ . 1 . 2]" 1
171 1 18 GLN HA 1 21 CYS H 0.000 . 5.000 4.367 4.186 4.632 . 0 0 "[ . 1 . 2]" 1
172 1 21 CYS HA 1 24 ARG QD 0.000 . 5.880 4.186 3.050 5.239 . 0 0 "[ . 1 . 2]" 1
173 1 21 CYS HA 1 26 PHE QE 0.000 . 7.130 5.792 5.476 6.174 . 0 0 "[ . 1 . 2]" 1
174 1 21 CYS CB 1 60 CYS SG 0.000 3.000 3.100 2.983 2.875 3.056 0.125 2 0 "[ . 1 . 2]" 1
175 1 21 CYS HB3 1 22 GLY H 0.000 . 4.000 2.532 1.997 4.065 0.065 19 0 "[ . 1 . 2]" 1
176 1 21 CYS HB2 1 22 GLY H 0.000 . 4.000 3.700 3.476 4.043 0.043 14 0 "[ . 1 . 2]" 1
177 1 21 CYS QB 1 26 PHE QE 0.000 . 8.010 3.092 2.629 4.185 . 0 0 "[ . 1 . 2]" 1
178 1 21 CYS QB 1 56 LEU HA 0.000 . 5.880 5.119 4.884 5.254 . 0 0 "[ . 1 . 2]" 1
179 1 21 CYS SG 1 60 CYS CB 0.000 3.000 3.100 2.927 2.862 3.102 0.138 15 0 "[ . 1 . 2]" 1
180 1 21 CYS SG 1 60 CYS SG 0.000 . 2.100 2.018 2.015 2.023 . 0 0 "[ . 1 . 2]" 1
181 1 22 GLY H 1 23 ASP H 0.000 . 5.000 4.352 3.446 4.600 . 0 0 "[ . 1 . 2]" 1
182 1 20 VAL HA 1 22 GLY H 0.000 . 5.000 4.685 3.731 5.053 0.053 3 0 "[ . 1 . 2]" 1
183 1 22 GLY H 1 24 ARG H 0.000 . 5.000 4.999 4.441 5.085 0.085 12 0 "[ . 1 . 2]" 1
184 1 22 GLY HA3 1 23 ASP H 0.000 . 3.000 2.392 2.023 3.206 0.206 9 0 "[ . 1 . 2]" 1
185 1 22 GLY HA2 1 23 ASP H 0.000 . 3.000 2.538 1.934 3.007 0.007 18 0 "[ . 1 . 2]" 1
186 1 23 ASP H 1 23 ASP HB3 0.000 . 4.000 3.146 2.442 4.047 0.047 6 0 "[ . 1 . 2]" 1
187 1 23 ASP H 1 25 GLY H 0.000 . 5.000 4.599 2.707 5.077 0.077 3 0 "[ . 1 . 2]" 1
188 1 23 ASP H 1 23 ASP HB2 0.000 . 4.000 2.887 2.307 3.630 . 0 0 "[ . 1 . 2]" 1
189 1 23 ASP H 1 24 ARG H 0.000 . 5.000 3.452 1.695 3.981 0.085 14 0 "[ . 1 . 2]" 1
190 1 24 ARG H 1 24 ARG HB3 0.000 . 4.000 3.664 3.278 4.015 0.015 5 0 "[ . 1 . 2]" 1
191 1 24 ARG H 1 24 ARG HB2 0.000 . 4.000 3.774 2.817 4.033 0.033 8 0 "[ . 1 . 2]" 1
192 1 24 ARG H 1 24 ARG HG3 0.000 . 4.000 3.172 1.988 4.085 0.085 1 0 "[ . 1 . 2]" 1
193 1 24 ARG H 1 24 ARG HG2 0.000 . 4.000 3.024 2.313 4.017 0.017 11 0 "[ . 1 . 2]" 1
194 1 24 ARG H 1 24 ARG QD 0.000 . 4.880 4.044 2.386 4.491 . 0 0 "[ . 1 . 2]" 1
195 1 24 ARG H 1 25 GLY H 0.000 . 5.000 1.668 1.438 1.936 0.342 17 0 "[ . 1 . 2]" 1
196 1 24 ARG H 1 25 GLY HA3 0.000 . 4.000 4.106 4.034 4.215 0.215 9 0 "[ . 1 . 2]" 1
197 1 24 ARG H 1 25 GLY HA2 0.000 . 4.000 3.674 3.527 3.996 . 0 0 "[ . 1 . 2]" 1
198 1 24 ARG QB 1 62 THR MG 0.000 . 6.980 4.635 3.303 5.209 . 0 0 "[ . 1 . 2]" 1
199 1 24 ARG QG 1 62 THR MG 0.000 . 6.980 4.343 2.385 5.199 . 0 0 "[ . 1 . 2]" 1
200 1 24 ARG QG 1 61 ALA MB 0.000 . 6.100 3.649 2.138 4.438 . 0 0 "[ . 1 . 2]" 1
201 1 24 ARG QD 1 62 THR MG 0.000 . 6.980 3.646 2.929 4.963 . 0 0 "[ . 1 . 2]" 1
202 1 24 ARG HE 1 60 CYS QB 0.000 . 5.880 4.087 2.127 5.161 . 0 0 "[ . 1 . 2]" 1
203 1 24 ARG HE 1 62 THR HA 0.000 . 5.000 3.183 1.958 4.952 . 0 0 "[ . 1 . 2]" 1
204 1 24 ARG HE 1 62 THR MG 0.000 . 6.100 3.173 1.839 4.671 . 0 0 "[ . 1 . 2]" 1
205 1 24 ARG HE 1 64 ALA MB 0.000 . 6.100 4.890 3.650 5.082 . 0 0 "[ . 1 . 2]" 1
206 1 25 GLY HA3 1 26 PHE H 0.000 . 3.000 2.839 2.500 3.035 0.035 10 0 "[ . 1 . 2]" 1
207 1 25 GLY HA3 1 26 PHE QE 0.000 . 7.130 4.977 4.408 5.472 . 0 0 "[ . 1 . 2]" 1
208 1 25 GLY HA2 1 26 PHE H 0.000 . 3.000 2.416 2.039 3.093 0.093 11 0 "[ . 1 . 2]" 1
209 1 25 GLY HA2 1 26 PHE QE 0.000 . 7.130 3.495 2.934 4.231 . 0 0 "[ . 1 . 2]" 1
210 1 25 GLY HA3 1 61 ALA MB 0.000 . 6.100 3.405 2.712 4.186 . 0 0 "[ . 1 . 2]" 1
211 1 25 GLY HA2 1 61 ALA MB 0.000 . 6.100 4.326 3.831 4.862 . 0 0 "[ . 1 . 2]" 1
212 1 26 PHE H 1 61 ALA MB 0.000 . 6.100 3.834 2.586 4.838 . 0 0 "[ . 1 . 2]" 1
213 1 17 LEU MD1 1 26 PHE HA 0.000 . 6.100 4.461 4.194 5.085 . 0 0 "[ . 1 . 2]" 1
214 1 17 LEU MD2 1 26 PHE HA 0.000 . 6.100 4.879 4.830 4.961 . 0 0 "[ . 1 . 2]" 1
215 1 26 PHE HA 1 27 TYR H 0.000 . 3.000 2.294 2.095 2.460 . 0 0 "[ . 1 . 2]" 1
216 1 26 PHE HA 1 61 ALA MB 0.000 . 6.100 2.947 1.888 3.812 . 0 0 "[ . 1 . 2]" 1
217 1 26 PHE QD 1 27 TYR H 0.000 . 7.130 4.176 3.880 4.402 . 0 0 "[ . 1 . 2]" 1
218 1 26 PHE QE 1 27 TYR H 0.000 . 7.130 6.216 5.903 6.437 . 0 0 "[ . 1 . 2]" 1
219 1 26 PHE QE 1 27 TYR HA 0.000 . 7.130 6.255 5.963 6.497 . 0 0 "[ . 1 . 2]" 1
220 1 26 PHE QD 1 42 ILE MD 0.000 . 8.230 4.493 3.705 5.160 . 0 0 "[ . 1 . 2]" 1
221 1 26 PHE QE 1 42 ILE MD 0.000 . 8.230 5.606 4.960 6.113 . 0 0 "[ . 1 . 2]" 1
222 1 14 VAL QG 1 26 PHE QE 0.000 . 9.230 2.184 1.847 3.639 . 0 0 "[ . 1 . 2]" 1
223 1 14 VAL QG 1 26 PHE QD 0.000 . 9.230 3.685 3.002 4.861 . 0 0 "[ . 1 . 2]" 1
224 1 27 TYR H 1 27 TYR HB3 0.000 . 4.000 3.641 3.043 4.001 0.001 13 0 "[ . 1 . 2]" 1
225 1 27 TYR H 1 27 TYR HB2 0.000 . 4.000 2.966 2.419 3.970 . 0 0 "[ . 1 . 2]" 1
226 1 27 TYR H 1 61 ALA HA 0.000 . 5.000 4.333 3.745 5.029 0.029 2 0 "[ . 1 . 2]" 1
227 1 27 TYR H 1 61 ALA H 0.000 . 5.000 4.394 3.437 5.007 0.007 18 0 "[ . 1 . 2]" 1
228 1 27 TYR HA 1 29 SER H 0.000 . 4.000 3.894 3.337 4.100 0.100 6 0 "[ . 1 . 2]" 1
229 1 27 TYR HB3 1 28 PHE H 0.000 . 4.000 3.559 2.192 4.153 0.153 6 0 "[ . 1 . 2]" 1
230 1 27 TYR HB2 1 28 PHE H 0.000 . 4.000 3.344 2.358 4.026 0.026 9 0 "[ . 1 . 2]" 1
231 1 27 TYR QB 1 29 SER H 0.000 . 4.880 2.670 2.003 3.385 . 0 0 "[ . 1 . 2]" 1
232 1 17 LEU MD1 1 27 TYR H 0.000 . 6.100 4.240 3.717 4.933 . 0 0 "[ . 1 . 2]" 1
233 1 17 LEU MD2 1 27 TYR H 0.000 . 6.100 4.801 4.233 4.967 . 0 0 "[ . 1 . 2]" 1
234 1 27 TYR QE 1 61 ALA H 0.000 . 7.130 5.144 4.503 6.017 . 0 0 "[ . 1 . 2]" 1
235 1 27 TYR QE 1 61 ALA HA 0.000 . 7.130 3.034 2.199 5.233 . 0 0 "[ . 1 . 2]" 1
236 1 27 TYR QE 1 61 ALA MB 0.000 . 8.230 3.130 2.470 4.586 . 0 0 "[ . 1 . 2]" 1
237 1 27 TYR QE 1 64 ALA MB 0.000 . 8.230 3.927 2.122 4.683 . 0 0 "[ . 1 . 2]" 1
238 1 27 TYR QE 1 65 LYS HG3 0.000 . 7.130 5.407 3.943 6.603 . 0 0 "[ . 1 . 2]" 1
239 1 27 TYR QD 1 64 ALA MB 0.000 . 8.230 5.375 1.972 6.235 . 0 0 "[ . 1 . 2]" 1
240 1 27 TYR QD 1 61 ALA HA 0.000 . 7.130 3.385 2.140 4.770 . 0 0 "[ . 1 . 2]" 1
241 1 27 TYR QD 1 61 ALA MB 0.000 . 8.230 3.420 2.260 5.019 . 0 0 "[ . 1 . 2]" 1
242 1 27 TYR QD 1 62 THR H 0.000 . 7.130 5.494 4.482 6.632 . 0 0 "[ . 1 . 2]" 1
243 1 27 TYR QE 1 62 THR H 0.000 . 7.130 4.651 3.355 6.190 . 0 0 "[ . 1 . 2]" 1
244 1 28 PHE H 1 28 PHE HB3 0.000 . 4.000 3.305 2.528 4.078 0.078 8 0 "[ . 1 . 2]" 1
245 1 28 PHE H 1 28 PHE HB2 0.000 . 4.000 3.397 2.110 3.993 . 0 0 "[ . 1 . 2]" 1
246 1 28 PHE H 1 29 SER H 0.000 . 5.000 2.703 1.849 3.608 . 0 0 "[ . 1 . 2]" 1
247 1 28 PHE H 1 30 ARG H 0.000 . 5.000 4.741 3.917 5.121 0.121 14 0 "[ . 1 . 2]" 1
248 1 28 PHE H 1 42 ILE MD 0.000 . 6.100 4.604 3.555 5.132 . 0 0 "[ . 1 . 2]" 1
249 1 28 PHE HA 1 42 ILE MG 0.000 . 6.100 4.149 2.257 5.077 . 0 0 "[ . 1 . 2]" 1
250 1 28 PHE HA 1 42 ILE MD 0.000 . 6.100 3.187 2.019 4.184 . 0 0 "[ . 1 . 2]" 1
251 1 28 PHE HA 1 59 TYR QE 0.000 . 7.130 3.512 1.826 5.826 . 0 0 "[ . 1 . 2]" 1
252 1 29 SER H 1 29 SER HB3 0.000 . 4.000 3.663 2.802 4.028 0.028 10 0 "[ . 1 . 2]" 1
253 1 29 SER H 1 29 SER HB2 0.000 . 4.000 3.146 2.132 4.051 0.051 13 0 "[ . 1 . 2]" 1
254 1 29 SER H 1 30 ARG H 0.000 . 5.000 2.917 2.058 3.930 . 0 0 "[ . 1 . 2]" 1
255 1 29 SER H 1 59 TYR QE 0.000 . 7.130 4.419 3.017 5.476 . 0 0 "[ . 1 . 2]" 1
256 1 29 SER HA 1 30 ARG H 0.000 . 3.000 2.686 2.270 3.109 0.109 13 0 "[ . 1 . 2]" 1
257 1 29 SER HA 1 41 GLY QA 0.000 . 7.200 4.213 1.978 6.203 . 0 0 "[ . 1 . 2]" 1
258 1 29 SER HA 1 59 TYR QE 0.000 . 7.130 4.542 2.650 6.116 . 0 0 "[ . 1 . 2]" 1
259 1 30 ARG H 1 30 ARG HB3 0.000 . 4.000 3.314 2.218 4.061 0.061 8 0 "[ . 1 . 2]" 1
260 1 30 ARG H 1 30 ARG HB2 0.000 . 4.000 2.850 2.214 3.906 . 0 0 "[ . 1 . 2]" 1
261 1 30 ARG H 1 30 ARG QG 0.000 . 4.880 2.830 1.783 4.127 . 0 0 "[ . 1 . 2]" 1
262 1 30 ARG H 1 30 ARG QD 0.000 . 4.880 3.937 2.471 4.448 . 0 0 "[ . 1 . 2]" 1
263 1 30 ARG H 1 31 PRO HD3 0.000 . 5.000 4.126 2.360 5.084 0.084 18 0 "[ . 1 . 2]" 1
264 1 30 ARG H 1 31 PRO HD2 0.000 . 5.000 4.117 1.952 5.012 0.012 15 0 "[ . 1 . 2]" 1
265 1 30 ARG H 1 59 TYR QE 0.000 . 7.130 3.563 2.413 5.123 . 0 0 "[ . 1 . 2]" 1
266 1 30 ARG HA 1 59 TYR QE 0.000 . 7.130 5.154 4.209 6.662 . 0 0 "[ . 1 . 2]" 1
267 1 31 PRO HA 1 32 ALA H 0.000 . 3.000 2.868 2.068 3.172 0.172 20 0 "[ . 1 . 2]" 1
268 1 31 PRO QB 1 32 ALA H 0.000 . 4.000 2.527 1.715 3.727 0.065 3 0 "[ . 1 . 2]" 1
269 1 31 PRO HD3 1 32 ALA H 0.000 . 5.000 4.682 3.730 5.060 0.060 4 0 "[ . 1 . 2]" 1
270 1 31 PRO HD2 1 32 ALA H 0.000 . 5.000 4.241 2.667 5.033 0.033 4 0 "[ . 1 . 2]" 1
271 1 32 ALA H 1 32 ALA MB 0.000 . 3.000 2.372 2.227 2.543 . 0 0 "[ . 1 . 2]" 1
272 1 32 ALA H 1 33 SER H 0.000 . 5.000 4.505 4.218 4.704 . 0 0 "[ . 1 . 2]" 1
273 1 32 ALA HA 1 33 SER H 0.000 . 3.000 2.592 2.266 3.052 0.052 5 0 "[ . 1 . 2]" 1
274 1 32 ALA MB 1 33 SER H 0.000 . 3.000 2.140 1.829 2.300 . 0 0 "[ . 1 . 2]" 1
275 1 33 SER H 1 33 SER QB 0.000 . 3.540 2.904 2.578 3.157 . 0 0 "[ . 1 . 2]" 1
276 1 33 SER HA 1 34 ARG H 0.000 . 3.000 2.871 2.560 3.124 0.124 20 0 "[ . 1 . 2]" 1
277 1 33 SER HB3 1 34 ARG H 0.000 . 2.500 2.235 1.989 2.530 0.030 14 0 "[ . 1 . 2]" 1
278 1 33 SER HB2 1 34 ARG H 0.000 . 2.500 2.504 1.814 2.563 0.063 2 0 "[ . 1 . 2]" 1
279 1 34 ARG H 1 34 ARG QG 0.000 . 3.880 2.451 1.797 3.479 . 0 0 "[ . 1 . 2]" 1
280 1 34 ARG H 1 34 ARG QD 0.000 . 5.880 3.992 2.177 5.096 . 0 0 "[ . 1 . 2]" 1
281 1 34 ARG H 1 35 VAL H 0.000 . 5.000 2.413 1.967 3.236 . 0 0 "[ . 1 . 2]" 1
282 1 34 ARG H 1 35 VAL HB 0.000 . 5.000 4.187 3.167 5.057 0.057 1 0 "[ . 1 . 2]" 1
283 1 34 ARG H 1 35 VAL MG1 0.000 . 6.100 4.566 2.482 5.170 . 0 0 "[ . 1 . 2]" 1
284 1 34 ARG H 1 35 VAL MG2 0.000 . 6.100 3.326 2.395 5.143 . 0 0 "[ . 1 . 2]" 1
285 1 34 ARG H 1 35 VAL QG 0.000 . 5.350 2.860 2.383 3.765 . 0 0 "[ . 1 . 2]" 1
286 1 34 ARG HA 1 35 VAL H 0.000 . 3.000 3.015 2.640 3.144 0.144 19 0 "[ . 1 . 2]" 1
287 1 35 VAL H 1 35 VAL HB 0.000 . 3.000 2.484 2.102 3.093 0.093 1 0 "[ . 1 . 2]" 1
288 1 35 VAL H 1 35 VAL MG1 0.000 . 4.000 3.168 1.703 3.613 0.077 10 0 "[ . 1 . 2]" 1
289 1 35 VAL H 1 35 VAL MG2 0.000 . 4.000 2.569 1.723 3.543 0.057 20 0 "[ . 1 . 2]" 1
290 1 35 VAL HA 1 36 SER H 0.000 . 3.000 3.041 2.910 3.157 0.157 17 0 "[ . 1 . 2]" 1
291 1 35 VAL HB 1 37 ARG H 0.000 . 5.000 3.877 2.855 5.016 0.016 8 0 "[ . 1 . 2]" 1
292 1 35 VAL MG1 1 37 ARG H 0.000 . 6.100 3.448 2.198 4.689 . 0 0 "[ . 1 . 2]" 1
293 1 35 VAL MG2 1 37 ARG H 0.000 . 6.100 4.369 2.607 5.141 . 0 0 "[ . 1 . 2]" 1
294 1 36 SER H 1 36 SER QB 0.000 . 3.540 3.072 2.510 3.244 . 0 0 "[ . 1 . 2]" 1
295 1 36 SER H 1 37 ARG H 0.000 . 5.000 2.729 1.518 3.160 0.262 17 0 "[ . 1 . 2]" 1
296 1 33 SER H 1 36 SER H 0.000 . 5.000 4.960 4.531 5.089 0.089 17 0 "[ . 1 . 2]" 1
297 1 36 SER HA 1 37 ARG H 0.000 . 3.000 2.830 2.346 3.117 0.117 6 0 "[ . 1 . 2]" 1
298 1 36 SER HB3 1 37 ARG H 0.000 . 4.000 4.038 3.546 4.145 0.145 8 0 "[ . 1 . 2]" 1
299 1 36 SER HB2 1 37 ARG H 0.000 . 4.000 3.791 3.370 4.120 0.120 20 0 "[ . 1 . 2]" 1
300 1 37 ARG H 1 37 ARG QB 0.000 . 3.550 2.573 2.020 3.345 . 0 0 "[ . 1 . 2]" 1
301 1 37 ARG H 1 37 ARG QG 0.000 . 4.880 3.556 2.129 4.383 . 0 0 "[ . 1 . 2]" 1
302 1 37 ARG H 1 37 ARG QD 0.000 . 5.880 4.314 2.370 5.055 . 0 0 "[ . 1 . 2]" 1
303 1 37 ARG H 1 38 ARG H 0.000 . 5.000 4.392 3.182 4.713 . 0 0 "[ . 1 . 2]" 1
304 1 37 ARG HA 1 38 ARG H 0.000 . 3.000 2.496 2.088 3.042 0.042 12 0 "[ . 1 . 2]" 1
305 1 37 ARG HB3 1 38 ARG H 0.000 . 4.000 2.991 2.090 4.052 0.052 11 0 "[ . 1 . 2]" 1
306 1 37 ARG HB2 1 38 ARG H 0.000 . 4.000 3.664 2.246 4.133 0.133 11 0 "[ . 1 . 2]" 1
307 1 38 ARG H 1 38 ARG HB3 0.000 . 4.000 3.750 3.555 4.038 0.038 8 0 "[ . 1 . 2]" 1
308 1 38 ARG H 1 38 ARG HB2 0.000 . 4.000 2.934 2.423 3.769 . 0 0 "[ . 1 . 2]" 1
309 1 38 ARG H 1 38 ARG QG 0.000 . 4.880 2.443 1.887 3.430 . 0 0 "[ . 1 . 2]" 1
310 1 38 ARG H 1 38 ARG QD 0.000 . 3.880 2.980 1.791 3.523 . 0 0 "[ . 1 . 2]" 1
311 1 38 ARG H 1 39 SER H 0.000 . 5.000 4.385 3.850 4.659 . 0 0 "[ . 1 . 2]" 1
312 1 38 ARG HA 1 39 SER H 0.000 . 3.000 2.716 2.193 3.087 0.087 4 0 "[ . 1 . 2]" 1
313 1 38 ARG HB3 1 39 SER H 0.000 . 3.000 2.259 1.865 3.034 0.034 6 0 "[ . 1 . 2]" 1
314 1 38 ARG HB2 1 39 SER H 0.000 . 3.000 2.740 2.075 3.107 0.107 12 0 "[ . 1 . 2]" 1
315 1 38 ARG QG 1 39 SER H 0.000 . 4.880 4.035 3.745 4.447 . 0 0 "[ . 1 . 2]" 1
316 1 39 SER H 1 39 SER QB 0.000 . 3.540 3.004 2.705 3.278 . 0 0 "[ . 1 . 2]" 1
317 1 39 SER H 1 40 ARG H 0.000 . 5.000 3.625 2.060 4.746 . 0 0 "[ . 1 . 2]" 1
318 1 40 ARG H 1 40 ARG HB3 0.000 . 3.000 2.842 2.158 3.249 0.249 6 0 "[ . 1 . 2]" 1
319 1 40 ARG H 1 40 ARG HB2 0.000 . 3.000 2.193 1.925 2.960 . 0 0 "[ . 1 . 2]" 1
320 1 40 ARG H 1 40 ARG QG 0.000 . 3.880 3.448 2.035 3.683 . 0 0 "[ . 1 . 2]" 1
321 1 40 ARG H 1 40 ARG QD 0.000 . 4.880 4.184 2.524 4.489 . 0 0 "[ . 1 . 2]" 1
322 1 40 ARG HA 1 41 GLY H 0.000 . 3.000 2.579 1.919 3.053 0.053 19 0 "[ . 1 . 2]" 1
323 1 40 ARG HA 1 59 TYR QE 0.000 . 7.130 5.681 4.931 6.379 . 0 0 "[ . 1 . 2]" 1
324 1 40 ARG HB3 1 41 GLY H 0.000 . 4.000 2.748 1.960 4.067 0.067 8 0 "[ . 1 . 2]" 1
325 1 40 ARG HB2 1 41 GLY H 0.000 . 4.000 3.767 3.251 4.122 0.122 18 0 "[ . 1 . 2]" 1
326 1 40 ARG QG 1 41 GLY H 0.000 . 4.880 2.493 1.801 4.104 . 0 0 "[ . 1 . 2]" 1
327 1 41 GLY H 1 42 ILE H 0.000 . 5.000 4.139 2.601 4.621 . 0 0 "[ . 1 . 2]" 1
328 1 41 GLY QA 1 59 TYR QE 0.000 . 8.360 2.434 1.995 4.099 . 0 0 "[ . 1 . 2]" 1
329 1 42 ILE H 1 42 ILE MG 0.000 . 4.000 3.240 2.286 3.557 . 0 0 "[ . 1 . 2]" 1
330 1 42 ILE H 1 42 ILE QG 0.000 . 3.880 2.504 1.778 3.706 0.002 14 0 "[ . 1 . 2]" 1
331 1 42 ILE H 1 42 ILE MD 0.000 . 4.000 2.493 1.643 3.445 0.137 15 0 "[ . 1 . 2]" 1
332 1 42 ILE H 1 43 VAL H 0.000 . 5.000 3.735 2.305 4.564 . 0 0 "[ . 1 . 2]" 1
333 1 28 PHE HA 1 42 ILE H . . 5.000 3.564 2.594 5.010 0.010 14 0 "[ . 1 . 2]" 1
334 1 42 ILE H 1 59 TYR QE 0.000 . 7.130 3.108 2.382 4.360 . 0 0 "[ . 1 . 2]" 1
335 1 42 ILE HA 1 59 TYR QE 0.000 . 7.130 3.488 2.255 4.692 . 0 0 "[ . 1 . 2]" 1
336 1 42 ILE HA 1 45 GLU HB2 0.000 . 5.000 4.132 2.160 5.140 0.140 10 0 "[ . 1 . 2]" 1
337 1 42 ILE HA 1 45 GLU HG3 0.000 . 5.000 3.847 3.162 4.569 . 0 0 "[ . 1 . 2]" 1
338 1 42 ILE HA 1 45 GLU HG2 0.000 . 5.000 3.573 2.233 5.104 0.104 14 0 "[ . 1 . 2]" 1
339 1 42 ILE MG 1 43 VAL H 0.000 . 4.000 2.732 1.720 3.582 0.060 5 0 "[ . 1 . 2]" 1
340 1 42 ILE MD 1 43 VAL H 0.000 . 4.000 3.369 3.200 3.568 . 0 0 "[ . 1 . 2]" 1
341 1 42 ILE MD 1 56 LEU H 0.000 . 6.100 4.926 4.703 5.103 . 0 0 "[ . 1 . 2]" 1
342 1 42 ILE MD 1 56 LEU HA 0.000 . 6.100 3.269 2.774 3.717 . 0 0 "[ . 1 . 2]" 1
343 1 42 ILE MD 1 56 LEU HG 0.000 . 6.100 4.266 3.790 4.873 . 0 0 "[ . 1 . 2]" 1
344 1 42 ILE MD 1 59 TYR H 0.000 . 6.100 4.778 4.107 5.117 . 0 0 "[ . 1 . 2]" 1
345 1 42 ILE MD 1 59 TYR HA 0.000 . 6.100 4.481 3.836 5.072 . 0 0 "[ . 1 . 2]" 1
346 1 42 ILE MD 1 59 TYR QB 0.000 . 6.980 2.519 1.874 2.919 . 0 0 "[ . 1 . 2]" 1
347 1 17 LEU HG 1 42 ILE MD 0.000 . 6.100 3.115 1.969 3.956 . 0 0 "[ . 1 . 2]" 1
348 1 17 LEU HB3 1 42 ILE MD 0.000 . 6.100 4.556 4.199 4.859 . 0 0 "[ . 1 . 2]" 1
349 1 43 VAL H 1 43 VAL HB 0.000 . 4.000 3.921 3.272 4.106 0.106 12 0 "[ . 1 . 2]" 1
350 1 43 VAL H 1 43 VAL MG1 0.000 . 4.000 2.867 2.064 3.505 . 0 0 "[ . 1 . 2]" 1
351 1 43 VAL H 1 43 VAL MG2 0.000 . 4.000 2.720 1.870 3.214 . 0 0 "[ . 1 . 2]" 1
352 1 43 VAL H 1 44 GLU H 0.000 . 5.000 4.062 3.651 4.536 . 0 0 "[ . 1 . 2]" 1
353 1 43 VAL HA 1 47 CYS H . . 5.000 2.507 1.886 3.579 . 0 0 "[ . 1 . 2]" 1
354 1 13 LEU MD2 1 43 VAL HA 0.000 . 6.100 2.567 1.933 3.492 . 0 0 "[ . 1 . 2]" 1
355 1 43 VAL HB 1 44 GLU H 0.000 . 4.000 2.582 1.808 3.212 . 0 0 "[ . 1 . 2]" 1
356 1 43 VAL MG1 1 44 GLU H 0.000 . 5.000 3.776 3.040 4.139 . 0 0 "[ . 1 . 2]" 1
357 1 43 VAL MG2 1 44 GLU H 0.000 . 5.000 2.300 1.684 3.844 0.096 5 0 "[ . 1 . 2]" 1
358 1 43 VAL QG 1 47 CYS HA 0.000 . 7.660 4.774 4.231 5.393 . 0 0 "[ . 1 . 2]" 1
359 1 44 GLU H 1 44 GLU HB3 0.000 . 4.000 3.507 2.660 3.617 . 0 0 "[ . 1 . 2]" 1
360 1 44 GLU H 1 44 GLU HB2 0.000 . 4.000 2.355 2.091 3.579 . 0 0 "[ . 1 . 2]" 1
361 1 44 GLU H 1 44 GLU HG3 0.000 . 4.000 2.598 2.025 3.356 . 0 0 "[ . 1 . 2]" 1
362 1 44 GLU H 1 44 GLU HG2 0.000 . 4.000 3.720 1.809 4.105 0.105 1 0 "[ . 1 . 2]" 1
363 1 44 GLU H 1 45 GLU H 0.000 . 5.000 2.773 2.421 3.210 . 0 0 "[ . 1 . 2]" 1
364 1 44 GLU HA 1 47 CYS H 0.000 . 5.000 4.425 3.389 4.903 . 0 0 "[ . 1 . 2]" 1
365 1 44 GLU HA 1 48 PHE H 0.000 . 5.000 2.668 2.331 2.799 . 0 0 "[ . 1 . 2]" 1
366 1 44 GLU HA 1 48 PHE QD 0.000 . 7.130 2.840 1.969 3.555 . 0 0 "[ . 1 . 2]" 1
367 1 44 GLU HA 1 48 PHE QE 0.000 . 7.130 4.356 3.718 4.868 . 0 0 "[ . 1 . 2]" 1
368 1 44 GLU HA 1 48 PHE HB3 0.000 . 5.000 3.471 3.209 4.447 . 0 0 "[ . 1 . 2]" 1
369 1 44 GLU HA 1 48 PHE HB2 0.000 . 5.000 1.992 1.812 3.300 . 0 0 "[ . 1 . 2]" 1
370 1 42 ILE HA 1 45 GLU H 0.000 . 5.000 3.853 3.494 4.477 . 0 0 "[ . 1 . 2]" 1
371 1 45 GLU H 1 45 GLU HG3 0.000 . 4.000 2.958 1.699 4.031 0.081 2 0 "[ . 1 . 2]" 1
372 1 45 GLU H 1 45 GLU HG2 0.000 . 4.000 2.640 1.687 3.767 0.093 1 0 "[ . 1 . 2]" 1
373 1 45 GLU H 1 46 CYS H 0.000 . 5.000 2.758 2.277 3.081 . 0 0 "[ . 1 . 2]" 1
374 1 45 GLU HA 1 48 PHE H 0.000 . 5.000 4.382 3.994 4.667 . 0 0 "[ . 1 . 2]" 1
375 1 45 GLU HA 1 49 ARG H 0.000 . 5.000 2.731 2.160 3.414 . 0 0 "[ . 1 . 2]" 1
376 1 45 GLU HA 1 55 LEU MD1 0.000 . 6.100 4.299 2.958 5.132 . 0 0 "[ . 1 . 2]" 1
377 1 45 GLU HG2 1 55 LEU MD1 0.000 . 6.100 3.850 2.590 4.946 . 0 0 "[ . 1 . 2]" 1
378 1 45 GLU HG3 1 59 TYR QE 0.000 . 7.130 4.723 4.286 5.268 . 0 0 "[ . 1 . 2]" 1
379 1 45 GLU HG2 1 59 TYR QE 0.000 . 7.130 4.863 4.179 5.293 . 0 0 "[ . 1 . 2]" 1
380 1 43 VAL HA 1 46 CYS H 0.000 . 5.000 3.621 3.234 4.070 . 0 0 "[ . 1 . 2]" 1
381 1 43 VAL MG1 1 46 CYS H 0.000 . 6.100 5.042 4.856 5.116 . 0 0 "[ . 1 . 2]" 1
382 1 43 VAL MG2 1 46 CYS H 0.000 . 6.100 4.998 4.739 5.134 . 0 0 "[ . 1 . 2]" 1
383 1 46 CYS H 1 46 CYS HB3 0.000 . 3.000 2.795 2.276 3.215 0.215 14 0 "[ . 1 . 2]" 1
384 1 46 CYS H 1 46 CYS HB2 0.000 . 3.000 2.498 2.069 2.937 . 0 0 "[ . 1 . 2]" 1
385 1 46 CYS H 1 47 CYS H 0.000 . 5.000 2.418 2.172 2.779 . 0 0 "[ . 1 . 2]" 1
386 1 46 CYS H 1 48 PHE H 0.000 . 5.000 4.055 3.687 4.528 . 0 0 "[ . 1 . 2]" 1
387 1 44 GLU H 1 46 CYS H 0.000 . 5.000 4.584 4.141 5.009 0.009 18 0 "[ . 1 . 2]" 1
388 1 42 ILE MD 1 46 CYS H 0.000 . 6.100 4.705 3.969 5.185 . 0 0 "[ . 1 . 2]" 1
389 1 42 ILE MG 1 46 CYS H 0.000 . 6.100 3.825 2.080 5.019 . 0 0 "[ . 1 . 2]" 1
390 1 46 CYS H 1 59 TYR QE 0.000 . 7.130 5.970 5.464 6.489 . 0 0 "[ . 1 . 2]" 1
391 1 46 CYS HA 1 49 ARG H 0.000 . 5.000 4.017 3.261 4.507 . 0 0 "[ . 1 . 2]" 1
392 1 46 CYS HA 1 51 CYS HA 0.000 . 5.000 3.571 2.172 4.817 . 0 0 "[ . 1 . 2]" 1
393 1 46 CYS HA 1 55 LEU QD 0.000 . 7.670 4.704 3.271 5.329 . 0 0 "[ . 1 . 2]" 1
394 1 46 CYS CB 1 51 CYS SG 0.000 3.000 3.100 2.984 2.831 3.108 0.169 14 0 "[ . 1 . 2]" 1
395 1 46 CYS HB3 1 47 CYS H 0.000 . 5.000 2.690 1.953 3.381 . 0 0 "[ . 1 . 2]" 1
396 1 46 CYS HB2 1 47 CYS H 0.000 . 5.000 3.597 2.887 4.181 . 0 0 "[ . 1 . 2]" 1
397 1 46 CYS QB 1 59 TYR QE 0.000 . 8.010 5.787 5.325 6.155 . 0 0 "[ . 1 . 2]" 1
398 1 46 CYS SG 1 51 CYS CB 0.000 3.000 3.100 3.012 2.882 3.108 0.118 11 0 "[ . 1 . 2]" 1
399 1 46 CYS SG 1 51 CYS SG 0.000 . 2.100 2.019 2.014 2.025 . 0 0 "[ . 1 . 2]" 1
400 1 47 CYS H 1 48 PHE H 0.000 . 5.000 2.808 2.589 3.132 . 0 0 "[ . 1 . 2]" 1
401 1 45 GLU H 1 47 CYS H 0.000 . 5.000 4.043 3.606 4.843 . 0 0 "[ . 1 . 2]" 1
402 1 13 LEU HB3 1 47 CYS HA 0.000 . 5.000 5.024 4.460 5.134 0.134 18 0 "[ . 1 . 2]" 1
403 1 13 LEU MD1 1 47 CYS HA 0.000 . 6.100 3.787 2.645 4.887 . 0 0 "[ . 1 . 2]" 1
404 1 13 LEU MD2 1 47 CYS HA 0.000 . 6.100 4.298 3.005 5.134 . 0 0 "[ . 1 . 2]" 1
405 1 48 PHE H 1 48 PHE HB3 0.000 . 3.000 3.209 3.116 3.282 0.282 19 0 "[ . 1 . 2]" 1
406 1 48 PHE H 1 48 PHE HB2 0.000 . 3.000 1.974 1.882 2.480 . 0 0 "[ . 1 . 2]" 1
407 1 48 PHE H 1 49 ARG H 0.000 . 5.000 2.633 2.511 2.783 . 0 0 "[ . 1 . 2]" 1
408 1 48 PHE HB3 1 49 ARG H 0.000 . 4.000 3.289 2.763 3.843 . 0 0 "[ . 1 . 2]" 1
409 1 48 PHE HB2 1 49 ARG H 0.000 . 4.000 2.995 2.826 3.323 . 0 0 "[ . 1 . 2]" 1
410 1 44 GLU HG3 1 48 PHE H 0.000 . 5.000 5.030 4.521 5.127 0.127 17 0 "[ . 1 . 2]" 1
411 1 44 GLU HG2 1 48 PHE H 0.000 . 5.000 4.926 4.422 5.087 0.087 19 0 "[ . 1 . 2]" 1
412 1 43 VAL HB 1 48 PHE QD 0.000 . 7.130 4.825 3.231 6.619 . 0 0 "[ . 1 . 2]" 1
413 1 43 VAL MG1 1 48 PHE QD 0.000 . 8.230 5.030 3.334 6.028 . 0 0 "[ . 1 . 2]" 1
414 1 44 GLU HB2 1 48 PHE QD 0.000 . 7.130 5.044 2.271 5.608 . 0 0 "[ . 1 . 2]" 1
415 1 44 GLU HG3 1 48 PHE QD 0.000 . 7.130 3.949 2.531 4.780 . 0 0 "[ . 1 . 2]" 1
416 1 44 GLU HG2 1 48 PHE QD 0.000 . 7.130 3.387 2.152 5.100 . 0 0 "[ . 1 . 2]" 1
417 1 43 VAL MG1 1 48 PHE QE 0.000 . 8.230 5.285 4.029 6.156 . 0 0 "[ . 1 . 2]" 1
418 1 44 GLU HB2 1 48 PHE QE 0.000 . 7.130 6.232 3.464 6.626 . 0 0 "[ . 1 . 2]" 1
419 1 44 GLU HG3 1 48 PHE QE 0.000 . 7.130 4.524 3.502 5.488 . 0 0 "[ . 1 . 2]" 1
420 1 44 GLU HG2 1 48 PHE QE 0.000 . 7.130 4.179 3.322 5.809 . 0 0 "[ . 1 . 2]" 1
421 1 49 ARG H 1 49 ARG QG 0.000 . 4.880 2.394 2.026 3.600 . 0 0 "[ . 1 . 2]" 1
422 1 49 ARG HA 1 50 SER H 0.000 . 3.000 3.015 2.634 3.231 0.231 10 0 "[ . 1 . 2]" 1
423 1 49 ARG HB3 1 50 SER H 0.000 . 3.000 2.039 1.791 2.698 . 0 0 "[ . 1 . 2]" 1
424 1 47 CYS H 1 49 ARG H 0.000 . 5.000 4.177 3.775 4.546 . 0 0 "[ . 1 . 2]" 1
425 1 49 ARG HB2 1 50 SER H 0.000 . 3.000 2.321 1.805 3.027 0.027 19 0 "[ . 1 . 2]" 1
426 1 45 GLU HG3 1 49 ARG H 0.000 . 5.000 5.050 4.910 5.128 0.128 4 0 "[ . 1 . 2]" 1
427 1 45 GLU HG2 1 49 ARG H 0.000 . 5.000 5.075 4.965 5.171 0.171 12 0 "[ . 1 . 2]" 1
428 1 50 SER H 1 50 SER HB3 0.000 . 4.000 3.243 2.708 4.022 0.022 16 0 "[ . 1 . 2]" 1
429 1 50 SER H 1 50 SER HB2 0.000 . 4.000 3.259 2.646 3.784 . 0 0 "[ . 1 . 2]" 1
430 1 50 SER H 1 50 SER QB 0.000 . 3.430 2.812 2.464 3.146 . 0 0 "[ . 1 . 2]" 1
431 1 7 THR MG 1 50 SER H 0.000 . 6.100 4.615 4.062 5.070 . 0 0 "[ . 1 . 2]" 1
432 1 51 CYS H 1 55 LEU QD 0.000 . 7.670 4.667 3.410 5.336 . 0 0 "[ . 1 . 2]" 1
433 1 51 CYS HA 1 55 LEU HB3 0.000 . 5.000 4.676 3.480 5.046 0.046 3 0 "[ . 1 . 2]" 1
434 1 51 CYS HA 1 55 LEU HB2 0.000 . 5.000 3.980 3.161 4.501 . 0 0 "[ . 1 . 2]" 1
435 1 51 CYS HA 1 55 LEU QD 0.000 . 7.670 3.006 1.857 4.232 . 0 0 "[ . 1 . 2]" 1
436 1 51 CYS HB3 1 52 ASP H 0.000 . 5.000 3.737 1.826 4.654 . 0 0 "[ . 1 . 2]" 1
437 1 51 CYS HB2 1 52 ASP H 0.000 . 5.000 4.187 3.323 4.696 . 0 0 "[ . 1 . 2]" 1
438 1 52 ASP H 1 55 LEU QB 0.000 . 5.880 3.848 2.573 4.946 . 0 0 "[ . 1 . 2]" 1
439 1 52 ASP QB 1 53 LEU H 0.000 . 3.880 3.084 1.819 3.658 . 0 0 "[ . 1 . 2]" 1
440 1 53 LEU HA 1 56 LEU HB3 0.000 . 5.000 4.536 3.948 4.981 . 0 0 "[ . 1 . 2]" 1
441 1 53 LEU HA 1 56 LEU HB2 0.000 . 5.000 3.018 2.495 3.516 . 0 0 "[ . 1 . 2]" 1
442 1 53 LEU HG 1 54 ALA H 0.000 . 4.000 3.953 3.161 4.131 0.131 12 0 "[ . 1 . 2]" 1
443 1 53 LEU HG 1 57 GLU QG 0.000 . 5.880 4.145 2.272 4.791 . 0 0 "[ . 1 . 2]" 1
444 1 54 ALA H 1 55 LEU H 0.000 . 5.000 3.126 1.866 4.195 . 0 0 "[ . 1 . 2]" 1
445 1 54 ALA HA 1 57 GLU QB 0.000 . 5.880 3.363 2.635 4.531 . 0 0 "[ . 1 . 2]" 1
446 1 54 ALA HA 1 57 GLU HG3 0.000 . 5.000 2.577 2.050 3.318 . 0 0 "[ . 1 . 2]" 1
447 1 54 ALA HA 1 57 GLU HG2 0.000 . 5.000 3.329 2.124 4.455 . 0 0 "[ . 1 . 2]" 1
448 1 54 ALA HA 1 58 THR MG 0.000 . 6.100 4.498 3.901 4.855 . 0 0 "[ . 1 . 2]" 1
449 1 54 ALA MB 1 55 LEU H 0.000 . 4.000 2.390 1.926 2.950 . 0 0 "[ . 1 . 2]" 1
450 1 54 ALA MB 1 57 GLU H 0.000 . 6.100 4.659 4.362 5.141 . 0 0 "[ . 1 . 2]" 1
451 1 52 ASP H 1 55 LEU H 0.000 . 5.000 4.579 3.314 5.066 0.066 17 0 "[ . 1 . 2]" 1
452 1 55 LEU H 1 55 LEU HB3 0.000 . 3.000 3.179 3.127 3.231 0.231 9 0 "[ . 1 . 2]" 1
453 1 55 LEU H 1 55 LEU HB2 0.000 . 3.000 1.942 1.847 3.010 0.010 11 0 "[ . 1 . 2]" 1
454 1 55 LEU H 1 55 LEU HG 0.000 . 3.000 2.746 1.797 3.049 0.049 14 0 "[ . 1 . 2]" 1
455 1 55 LEU H 1 56 LEU H 0.000 . 5.000 2.671 2.431 2.972 . 0 0 "[ . 1 . 2]" 1
456 1 55 LEU HA 1 58 THR MG 0.000 . 6.100 2.132 1.839 2.409 . 0 0 "[ . 1 . 2]" 1
457 1 55 LEU HG 1 59 TYR QE 0.000 . 7.130 4.867 4.232 5.909 . 0 0 "[ . 1 . 2]" 1
458 1 55 LEU QD 1 58 THR MG 0.000 . 8.770 2.879 2.385 3.894 . 0 0 "[ . 1 . 2]" 1
459 1 53 LEU HA 1 56 LEU H 0.000 . 5.000 3.732 3.439 4.582 . 0 0 "[ . 1 . 2]" 1
460 1 56 LEU H 1 56 LEU MD1 0.000 . 4.000 2.277 1.653 2.969 0.127 3 0 "[ . 1 . 2]" 1
461 1 56 LEU H 1 56 LEU MD2 0.000 . 4.000 2.116 1.642 3.291 0.138 16 0 "[ . 1 . 2]" 1
462 1 56 LEU H 1 57 GLU H 0.000 . 5.000 2.813 2.616 3.119 . 0 0 "[ . 1 . 2]" 1
463 1 56 LEU HA 1 59 TYR H 0.000 . 5.000 3.134 2.946 3.332 . 0 0 "[ . 1 . 2]" 1
464 1 56 LEU HA 1 59 TYR QB 0.000 . 5.880 2.198 1.955 2.631 . 0 0 "[ . 1 . 2]" 1
465 1 56 LEU HA 1 59 TYR QE 0.000 . 7.130 4.663 3.949 5.789 . 0 0 "[ . 1 . 2]" 1
466 1 56 LEU HB3 1 59 TYR H 0.000 . 5.000 4.891 4.659 5.010 0.010 19 0 "[ . 1 . 2]" 1
467 1 56 LEU HB2 1 59 TYR H 0.000 . 5.000 5.069 5.022 5.110 0.110 11 0 "[ . 1 . 2]" 1
468 1 57 GLU H 1 57 GLU HB3 0.000 . 4.000 3.358 2.676 3.730 . 0 0 "[ . 1 . 2]" 1
469 1 57 GLU H 1 57 GLU HB2 0.000 . 4.000 3.049 2.619 3.663 . 0 0 "[ . 1 . 2]" 1
470 1 57 GLU H 1 57 GLU HG3 0.000 . 3.000 2.304 1.810 3.064 0.064 18 0 "[ . 1 . 2]" 1
471 1 57 GLU H 1 57 GLU HG2 0.000 . 3.000 2.706 1.826 3.065 0.065 12 0 "[ . 1 . 2]" 1
472 1 57 GLU H 1 58 THR H 0.000 . 5.000 2.742 2.472 3.072 . 0 0 "[ . 1 . 2]" 1
473 1 57 GLU H 1 58 THR MG 0.000 . 5.000 3.858 3.546 3.950 . 0 0 "[ . 1 . 2]" 1
474 1 20 VAL MG1 1 57 GLU H 0.000 . 6.100 2.787 2.243 4.202 . 0 0 "[ . 1 . 2]" 1
475 1 20 VAL MG2 1 57 GLU H 0.000 . 6.100 3.803 2.527 4.277 . 0 0 "[ . 1 . 2]" 1
476 1 58 THR H 1 58 THR HB 0.000 . 4.000 2.755 2.481 3.089 . 0 0 "[ . 1 . 2]" 1
477 1 58 THR H 1 58 THR MG 0.000 . 3.000 2.038 1.871 2.208 . 0 0 "[ . 1 . 2]" 1
478 1 58 THR HA 1 60 CYS H 0.000 . 5.000 3.581 3.222 3.838 . 0 0 "[ . 1 . 2]" 1
479 1 58 THR MG 1 60 CYS H 0.000 . 6.100 4.636 4.244 4.881 . 0 0 "[ . 1 . 2]" 1
480 1 56 LEU MD1 1 58 THR MG 0.000 . 7.200 4.782 4.645 4.834 . 0 0 "[ . 1 . 2]" 1
481 1 59 TYR H 1 60 CYS H 0.000 . 5.000 2.541 2.214 3.384 . 0 0 "[ . 1 . 2]" 1
482 1 56 LEU HG 1 59 TYR QD 0.000 . 7.130 5.372 4.279 6.576 . 0 0 "[ . 1 . 2]" 1
483 1 30 ARG HG3 1 59 TYR QD 0.000 . 7.130 4.529 2.337 6.615 . 0 0 "[ . 1 . 2]" 1
484 1 57 GLU HA 1 60 CYS H 0.000 . 5.000 4.291 3.782 5.044 0.044 8 0 "[ . 1 . 2]" 1
485 1 21 CYS HB3 1 60 CYS H 0.000 . 5.000 5.050 4.405 5.174 0.174 13 0 "[ . 1 . 2]" 1
486 1 60 CYS H 1 60 CYS HB3 0.000 . 3.000 2.767 2.523 3.182 0.182 8 0 "[ . 1 . 2]" 1
487 1 60 CYS H 1 60 CYS HB2 0.000 . 3.000 2.153 1.910 2.249 . 0 0 "[ . 1 . 2]" 1
488 1 60 CYS H 1 61 ALA H 0.000 . 5.000 4.593 4.376 4.704 . 0 0 "[ . 1 . 2]" 1
489 1 60 CYS HA 1 61 ALA H 0.000 . 3.000 2.334 2.080 2.564 . 0 0 "[ . 1 . 2]" 1
490 1 60 CYS HA 1 61 ALA MB 0.000 . 6.100 4.019 3.799 4.251 . 0 0 "[ . 1 . 2]" 1
491 1 61 ALA H 1 62 THR H 0.000 . 5.000 3.158 1.919 4.454 . 0 0 "[ . 1 . 2]" 1
492 1 62 THR H 1 62 THR HB 0.000 . 3.000 2.915 2.368 3.158 0.158 4 0 "[ . 1 . 2]" 1
493 1 62 THR H 1 62 THR MG 0.000 . 3.000 2.017 1.750 2.340 0.030 4 0 "[ . 1 . 2]" 1
494 1 62 THR HA 1 64 ALA MB 0.000 . 6.100 4.349 3.161 4.942 . 0 0 "[ . 1 . 2]" 1
495 1 62 THR HA 1 63 PRO QB 0.000 . 5.760 4.949 4.544 5.285 . 0 0 "[ . 1 . 2]" 1
496 1 62 THR HB 1 63 PRO HD3 0.000 . 5.000 4.337 3.712 5.019 0.019 2 0 "[ . 1 . 2]" 1
497 1 62 THR HB 1 63 PRO HD2 0.000 . 5.000 3.703 2.475 4.743 . 0 0 "[ . 1 . 2]" 1
498 1 63 PRO HA 1 64 ALA H 0.000 . 3.000 2.526 2.249 3.005 0.005 20 0 "[ . 1 . 2]" 1
499 1 63 PRO QB 1 64 ALA H 0.000 . 4.300 3.910 3.813 3.963 . 0 0 "[ . 1 . 2]" 1
500 1 63 PRO QD 1 64 ALA H 0.000 . 5.350 3.959 3.162 4.400 . 0 0 "[ . 1 . 2]" 1
501 1 64 ALA H 1 65 LYS H 0.000 . 5.000 3.682 1.627 4.765 0.153 15 0 "[ . 1 . 2]" 1
502 1 64 ALA HA 1 65 LYS H 0.000 . 3.000 2.704 2.195 3.134 0.134 15 0 "[ . 1 . 2]" 1
503 1 64 ALA MB 1 66 SER H 0.000 . 6.100 4.298 3.428 5.060 . 0 0 "[ . 1 . 2]" 1
504 1 65 LYS H 1 65 LYS HB3 0.000 . 3.000 2.569 2.006 3.257 0.257 12 0 "[ . 1 . 2]" 1
505 1 65 LYS H 1 65 LYS HB2 0.000 . 3.000 2.541 1.978 3.247 0.247 5 0 "[ . 1 . 2]" 1
506 1 65 LYS H 1 65 LYS QG 0.000 . 4.000 2.932 1.718 3.762 0.062 3 0 "[ . 1 . 2]" 1
507 1 65 LYS H 1 65 LYS QD 0.000 . 5.000 4.057 1.989 4.475 . 0 0 "[ . 1 . 2]" 1
508 1 65 LYS H 1 65 LYS QE 0.000 . 5.000 4.184 3.748 4.436 . 0 0 "[ . 1 . 2]" 1
509 1 65 LYS HA 1 66 SER H 0.000 . 3.000 2.336 2.019 2.689 . 0 0 "[ . 1 . 2]" 1
510 1 66 SER H 1 66 SER QB 0.000 . 3.540 2.762 2.446 3.327 . 0 0 "[ . 1 . 2]" 1
511 1 66 SER HA 1 67 GLU H 0.000 . 3.000 2.489 2.134 3.025 0.025 16 0 "[ . 1 . 2]" 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 12
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 24.033
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0445
_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 14 VAL 0.148 0.039 4 0 "[ . 1 . 2]"
1 16 THR 0.016 0.016 12 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLN 0.148 0.039 4 0 "[ . 1 . 2]"
1 20 VAL 0.016 0.016 12 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLU 1.001 0.116 12 0 "[ . 1 . 2]"
1 45 GLU 0.037 0.037 20 0 "[ . 1 . 2]"
1 47 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 PHE 1.001 0.116 12 0 "[ . 1 . 2]"
1 49 ARG 0.037 0.037 20 0 "[ . 1 . 2]"
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 14 VAL O 1 18 GLN H 0.000 . 2.500 2.229 1.796 2.539 0.039 4 0 "[ . 1 . 2]" 2
2 1 14 VAL O 1 18 GLN N 0.000 2.300 3.500 3.138 2.767 3.444 . 0 0 "[ . 1 . 2]" 2
3 1 16 THR O 1 20 VAL H 0.000 . 2.500 2.016 1.784 2.516 0.016 12 0 "[ . 1 . 2]" 2
4 1 16 THR O 1 20 VAL N 0.000 2.300 3.500 2.953 2.722 3.468 . 0 0 "[ . 1 . 2]" 2
5 1 17 LEU O 1 21 CYS H 0.000 . 2.500 1.821 1.752 1.915 . 0 0 "[ . 1 . 2]" 2
6 1 17 LEU O 1 21 CYS N 0.000 2.300 3.500 2.458 2.386 2.569 . 0 0 "[ . 1 . 2]" 2
7 1 43 VAL O 1 47 CYS H 0.000 . 2.500 1.895 1.790 2.169 . 0 0 "[ . 1 . 2]" 2
8 1 43 VAL O 1 47 CYS N 0.000 2.300 3.500 2.518 2.393 2.662 . 0 0 "[ . 1 . 2]" 2
9 1 44 GLU O 1 48 PHE H 0.000 . 2.500 2.516 1.813 2.616 0.116 12 0 "[ . 1 . 2]" 2
10 1 44 GLU O 1 48 PHE N 0.000 2.300 3.500 3.203 2.502 3.395 . 0 0 "[ . 1 . 2]" 2
11 1 45 GLU O 1 49 ARG H 0.000 . 2.500 2.238 1.880 2.537 0.037 20 0 "[ . 1 . 2]" 2
12 1 45 GLU O 1 49 ARG N 0.000 2.300 3.500 2.810 2.597 3.107 . 0 0 "[ . 1 . 2]" 2
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