NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627340 |
6btv   |
30377 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6btv
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 500
_Distance_constraint_stats_list.Viol_count 1535
_Distance_constraint_stats_list.Viol_total 2620.354
_Distance_constraint_stats_list.Viol_max 1.470
_Distance_constraint_stats_list.Viol_rms 0.0576
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0131
_Distance_constraint_stats_list.Viol_average_violations_only 0.0854
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 0.408 0.100 14 0 "[ . 1 . 2]"
1 2 CYS 3.924 0.152 6 0 "[ . 1 . 2]"
1 3 LEU 21.465 0.919 9 11 "[** .* +1****.* **2]"
1 4 GLY 22.625 1.470 18 16 "[***-.** ******** + *]"
1 5 TRP 11.927 0.230 14 0 "[ . 1 . 2]"
1 6 PHE 5.705 0.225 10 0 "[ . 1 . 2]"
1 7 LYS 24.945 1.470 18 16 "[***-.** ******** + *]"
1 8 SER 7.450 0.210 8 0 "[ . 1 . 2]"
1 9 CYS 9.044 0.185 11 0 "[ . 1 . 2]"
1 10 ASP 5.034 0.185 11 0 "[ . 1 . 2]"
1 11 PRO 3.585 0.152 3 0 "[ . 1 . 2]"
1 12 LYS 2.669 0.123 7 0 "[ . 1 . 2]"
1 13 ASN 4.585 0.123 7 0 "[ . 1 . 2]"
1 14 ASP 3.465 0.140 15 0 "[ . 1 . 2]"
1 15 LYS 4.999 0.140 15 0 "[ . 1 . 2]"
1 16 CYS 8.252 0.814 2 4 "[ + . -1 * *. 2]"
1 17 CYS 13.295 0.919 9 10 "[* .* +1****.- **2]"
1 18 LYS 8.026 0.166 8 0 "[ . 1 . 2]"
1 19 ASN 2.348 0.112 20 0 "[ . 1 . 2]"
1 20 TYR 4.728 0.114 12 0 "[ . 1 . 2]"
1 21 THR 6.821 0.260 5 0 "[ . 1 . 2]"
1 22 CYS 5.915 0.260 5 0 "[ . 1 . 2]"
1 23 SER 1.211 0.161 18 0 "[ . 1 . 2]"
1 24 ARG 5.061 0.207 10 0 "[ . 1 . 2]"
1 25 ARG 2.840 0.091 17 0 "[ . 1 . 2]"
1 26 ASP 3.815 0.134 17 0 "[ . 1 . 2]"
1 27 ARG 9.570 0.208 17 0 "[ . 1 . 2]"
1 28 TRP 9.089 0.225 10 0 "[ . 1 . 2]"
1 29 CYS 1.480 0.098 15 0 "[ . 1 . 2]"
1 30 LYS 2.342 0.161 18 0 "[ . 1 . 2]"
1 31 TYR 1.673 0.144 9 0 "[ . 1 . 2]"
1 32 TYR 3.285 0.144 9 0 "[ . 1 . 2]"
1 33 LEU 0.758 0.082 2 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 21 THR H 1 21 THR HB 3.420 . 3.420 3.125 2.831 3.617 0.197 8 0 "[ . 1 . 2]" 1
2 1 21 THR HA 1 22 CYS H 2.770 . 2.770 2.270 2.163 2.398 . 0 0 "[ . 1 . 2]" 1
3 1 22 CYS H 1 22 CYS HB2 3.400 . 3.400 3.561 3.535 3.581 0.181 17 0 "[ . 1 . 2]" 1
4 1 22 CYS H 1 22 CYS HB3 3.170 . 3.170 3.010 2.932 3.263 0.093 5 0 "[ . 1 . 2]" 1
5 1 22 CYS HA 1 23 SER H 2.560 . 2.560 1.992 1.927 2.127 . 0 0 "[ . 1 . 2]" 1
6 1 23 SER H 1 23 SER HB2 2.900 . 2.900 2.680 2.578 2.785 . 0 0 "[ . 1 . 2]" 1
7 1 23 SER H 1 23 SER HB3 2.900 . 2.900 2.289 2.221 2.496 . 0 0 "[ . 1 . 2]" 1
8 1 23 SER H 1 23 SER HA 2.900 . 2.900 2.874 2.840 2.916 0.016 6 0 "[ . 1 . 2]" 1
9 1 23 SER HA 1 24 ARG H 2.430 . 2.430 2.354 2.252 2.422 . 0 0 "[ . 1 . 2]" 1
10 1 18 LYS HA 1 20 TYR H 3.700 . 3.700 3.404 3.194 3.627 . 0 0 "[ . 1 . 2]" 1
11 1 20 TYR H 1 20 TYR HB2 3.610 . 3.610 2.543 2.429 2.605 . 0 0 "[ . 1 . 2]" 1
12 1 20 TYR H 1 20 TYR HB3 3.610 . 3.610 3.676 3.638 3.708 0.098 16 0 "[ . 1 . 2]" 1
13 1 20 TYR HA 1 21 THR H 2.650 . 2.650 2.336 2.251 2.459 . 0 0 "[ . 1 . 2]" 1
14 1 10 ASP H 1 10 ASP HB2 3.110 . 3.110 3.117 2.944 3.211 0.101 7 0 "[ . 1 . 2]" 1
15 1 10 ASP H 1 10 ASP HB3 3.110 . 3.110 2.793 2.597 2.933 . 0 0 "[ . 1 . 2]" 1
16 1 9 CYS HA 1 10 ASP H 2.800 . 2.800 2.399 2.247 2.516 . 0 0 "[ . 1 . 2]" 1
17 1 9 CYS H 1 9 CYS HB2 3.580 . 3.580 3.314 3.197 3.743 0.163 5 0 "[ . 1 . 2]" 1
18 1 9 CYS H 1 9 CYS HB3 3.580 . 3.580 2.800 2.649 3.593 0.013 5 0 "[ . 1 . 2]" 1
19 1 13 ASN HA 1 14 ASP H 2.590 . 2.590 2.619 2.581 2.652 0.062 16 0 "[ . 1 . 2]" 1
20 1 8 SER H 1 8 SER HB2 2.900 . 2.900 2.505 2.332 2.710 . 0 0 "[ . 1 . 2]" 1
21 1 8 SER H 1 8 SER HB3 3.200 . 3.200 3.328 2.638 3.410 0.210 8 0 "[ . 1 . 2]" 1
22 1 6 PHE HA 1 7 LYS H 3.450 . 3.450 2.850 2.546 3.068 . 0 0 "[ . 1 . 2]" 1
23 1 6 PHE H 1 6 PHE HA 3.000 . 3.000 2.918 2.885 2.940 . 0 0 "[ . 1 . 2]" 1
24 1 6 PHE H 1 6 PHE HB3 4.070 . 4.070 3.665 3.639 3.712 . 0 0 "[ . 1 . 2]" 1
25 1 6 PHE H 1 6 PHE HB2 4.070 . 4.070 2.517 2.355 2.647 . 0 0 "[ . 1 . 2]" 1
26 1 5 TRP HA 1 6 PHE H 3.300 . 3.300 3.415 3.402 3.425 0.125 13 0 "[ . 1 . 2]" 1
27 1 29 CYS H 1 29 CYS HB2 3.080 . 3.080 2.533 2.449 2.622 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLY H 1 4 GLY HA3 2.930 . 2.930 2.341 2.275 2.379 . 0 0 "[ . 1 . 2]" 1
29 1 4 GLY H 1 4 GLY HA2 2.930 . 2.930 2.845 2.812 2.877 . 0 0 "[ . 1 . 2]" 1
30 1 3 LEU H 1 3 LEU HB2 3.300 . 3.300 2.465 2.276 2.561 . 0 0 "[ . 1 . 2]" 1
31 1 3 LEU H 1 3 LEU HB3 3.700 . 3.700 3.652 3.554 3.705 0.005 2 0 "[ . 1 . 2]" 1
32 1 2 CYS H 1 2 CYS HB2 3.790 . 3.790 3.764 3.549 3.914 0.124 2 0 "[ . 1 . 2]" 1
33 1 2 CYS H 1 2 CYS HB3 3.790 . 3.790 3.140 2.742 3.404 . 0 0 "[ . 1 . 2]" 1
34 1 1 ASP HB2 1 2 CYS H 3.730 . 3.730 3.138 2.286 3.830 0.100 14 0 "[ . 1 . 2]" 1
35 1 1 ASP HB3 1 2 CYS H 3.730 . 3.730 2.963 1.868 3.769 0.039 15 0 "[ . 1 . 2]" 1
36 1 14 ASP H 1 14 ASP HB2 2.680 . 2.680 2.488 2.346 2.692 0.012 2 0 "[ . 1 . 2]" 1
37 1 14 ASP H 1 14 ASP HB3 2.680 . 2.680 2.597 2.459 2.689 0.009 4 0 "[ . 1 . 2]" 1
38 1 13 ASN H 1 13 ASN HB2 2.960 . 2.960 3.015 2.980 3.049 0.089 1 0 "[ . 1 . 2]" 1
39 1 13 ASN H 1 13 ASN HB3 2.960 . 2.960 2.770 2.620 2.881 . 0 0 "[ . 1 . 2]" 1
40 1 14 ASP HA 1 15 LYS H 2.620 . 2.620 2.028 1.968 2.084 . 0 0 "[ . 1 . 2]" 1
41 1 15 LYS H 1 15 LYS HB2 3.550 . 3.550 2.515 2.452 2.926 . 0 0 "[ . 1 . 2]" 1
42 1 15 LYS HA 1 16 CYS H 3.300 . 3.300 2.981 2.814 3.148 . 0 0 "[ . 1 . 2]" 1
43 1 16 CYS HA 1 17 CYS H 2.520 . 2.520 2.276 2.189 2.405 . 0 0 "[ . 1 . 2]" 1
44 1 12 LYS HA 1 13 ASN H 3.270 . 3.270 3.294 3.224 3.348 0.078 8 0 "[ . 1 . 2]" 1
45 1 18 LYS H 1 18 LYS HA 2.930 . 2.930 2.808 2.765 2.877 . 0 0 "[ . 1 . 2]" 1
46 1 19 ASN H 1 19 ASN HA 2.590 . 2.590 2.234 2.211 2.270 . 0 0 "[ . 1 . 2]" 1
47 1 27 ARG H 1 27 ARG HA 2.520 . 2.520 2.131 2.095 2.156 . 0 0 "[ . 1 . 2]" 1
48 1 27 ARG HA 1 28 TRP H 3.210 . 3.210 2.998 2.802 3.092 . 0 0 "[ . 1 . 2]" 1
49 1 28 TRP H 1 28 TRP HB2 3.730 . 3.730 3.755 3.731 3.798 0.068 9 0 "[ . 1 . 2]" 1
50 1 28 TRP H 1 28 TRP HB3 3.730 . 3.730 3.080 3.038 3.178 . 0 0 "[ . 1 . 2]" 1
51 1 28 TRP HA 1 28 TRP HB2 2.830 . 2.830 2.487 2.425 2.526 . 0 0 "[ . 1 . 2]" 1
52 1 28 TRP HA 1 28 TRP HB3 2.830 . 2.830 2.401 2.366 2.436 . 0 0 "[ . 1 . 2]" 1
53 1 28 TRP HA 1 29 CYS H 2.590 . 2.590 2.495 2.391 2.554 . 0 0 "[ . 1 . 2]" 1
54 1 29 CYS H 1 29 CYS HB3 3.080 . 3.080 2.486 2.370 2.563 . 0 0 "[ . 1 . 2]" 1
55 1 25 ARG H 1 25 ARG HB2 2.930 . 2.930 2.343 2.147 2.479 . 0 0 "[ . 1 . 2]" 1
56 1 25 ARG H 1 25 ARG HB3 2.930 . 2.930 2.534 2.350 2.802 . 0 0 "[ . 1 . 2]" 1
57 1 29 CYS HA 1 30 LYS H 2.520 . 2.520 2.137 2.074 2.193 . 0 0 "[ . 1 . 2]" 1
58 1 30 LYS H 1 30 LYS HB2 3.420 . 3.420 2.519 2.358 2.739 . 0 0 "[ . 1 . 2]" 1
59 1 30 LYS H 1 30 LYS HB3 3.420 . 3.420 2.394 2.246 2.553 . 0 0 "[ . 1 . 2]" 1
60 1 33 LEU H 1 33 LEU HB2 3.700 . 3.700 2.566 2.430 2.901 . 0 0 "[ . 1 . 2]" 1
61 1 33 LEU H 1 33 LEU HB3 3.700 . 3.700 3.313 2.400 3.701 0.001 11 0 "[ . 1 . 2]" 1
62 1 32 TYR HA 1 33 LEU H 2.930 . 2.930 2.076 1.998 2.261 . 0 0 "[ . 1 . 2]" 1
63 1 32 TYR H 1 32 TYR HB2 3.140 . 3.140 2.709 2.448 2.869 . 0 0 "[ . 1 . 2]" 1
64 1 32 TYR H 1 32 TYR HB3 3.140 . 3.140 2.428 2.135 2.595 . 0 0 "[ . 1 . 2]" 1
65 1 20 TYR HA 1 32 TYR H 3.050 . 3.050 2.249 2.133 2.380 . 0 0 "[ . 1 . 2]" 1
66 1 31 TYR H 1 31 TYR HB3 2.960 . 2.960 2.611 2.439 2.725 . 0 0 "[ . 1 . 2]" 1
67 1 31 TYR H 1 31 TYR HB2 2.960 . 2.960 2.379 2.225 2.518 . 0 0 "[ . 1 . 2]" 1
68 1 19 ASN HA 1 20 TYR H 3.450 . 3.450 3.061 2.923 3.245 . 0 0 "[ . 1 . 2]" 1
69 1 2 CYS HB3 1 3 LEU H 3.270 . 3.270 3.360 3.314 3.416 0.146 8 0 "[ . 1 . 2]" 1
70 1 3 LEU HA 1 4 GLY H 2.590 . 2.590 2.335 2.156 2.452 . 0 0 "[ . 1 . 2]" 1
71 1 7 LYS H 1 7 LYS HB3 3.600 . 3.600 3.659 3.637 3.679 0.079 18 0 "[ . 1 . 2]" 1
72 1 7 LYS H 1 7 LYS HB2 3.270 . 3.270 2.550 2.481 2.658 . 0 0 "[ . 1 . 2]" 1
73 1 5 TRP H 1 5 TRP HA 2.620 . 2.620 2.802 2.728 2.850 0.230 14 0 "[ . 1 . 2]" 1
74 1 5 TRP H 1 5 TRP HB2 2.770 . 2.770 2.648 2.314 2.867 0.097 18 0 "[ . 1 . 2]" 1
75 1 5 TRP H 1 5 TRP HB3 2.770 . 2.770 2.702 2.505 2.794 0.024 16 0 "[ . 1 . 2]" 1
76 1 5 TRP HA 1 5 TRP HB3 2.960 . 2.960 2.983 2.943 3.001 0.041 8 0 "[ . 1 . 2]" 1
77 1 5 TRP HA 1 5 TRP HB2 2.960 . 2.960 2.526 2.425 2.571 . 0 0 "[ . 1 . 2]" 1
78 1 7 LYS HA 1 8 SER H 2.400 . 2.400 2.245 2.112 2.332 . 0 0 "[ . 1 . 2]" 1
79 1 8 SER HA 1 9 CYS H 2.490 . 2.490 2.112 2.058 2.141 . 0 0 "[ . 1 . 2]" 1
80 1 20 TYR HB3 1 21 THR H 3.550 . 3.550 2.368 2.291 2.486 . 0 0 "[ . 1 . 2]" 1
81 1 21 THR H 1 31 TYR HA 4.010 . 4.010 3.828 3.557 4.039 0.029 20 0 "[ . 1 . 2]" 1
82 1 17 CYS H 1 17 CYS HB2 3.330 . 3.330 2.242 2.107 2.451 . 0 0 "[ . 1 . 2]" 1
83 1 17 CYS H 1 17 CYS HB3 3.330 . 3.330 3.209 2.754 3.431 0.101 10 0 "[ . 1 . 2]" 1
84 1 27 ARG H 1 27 ARG HB2 3.700 . 3.700 3.445 3.045 3.584 . 0 0 "[ . 1 . 2]" 1
85 1 27 ARG H 1 27 ARG HB3 3.700 . 3.700 3.850 3.810 3.908 0.208 17 0 "[ . 1 . 2]" 1
86 1 24 ARG H 1 24 ARG HB2 3.270 . 3.270 2.620 2.186 2.964 . 0 0 "[ . 1 . 2]" 1
87 1 24 ARG H 1 24 ARG HB3 3.270 . 3.270 2.639 2.353 3.397 0.127 5 0 "[ . 1 . 2]" 1
88 1 17 CYS HA 1 18 LYS H 3.000 . 3.000 2.635 2.480 2.837 . 0 0 "[ . 1 . 2]" 1
89 1 18 LYS HA 1 19 ASN H 2.400 . 2.400 2.103 2.047 2.200 . 0 0 "[ . 1 . 2]" 1
90 1 2 CYS HA 1 3 LEU H 2.650 . 2.650 2.590 2.383 2.729 0.079 9 0 "[ . 1 . 2]" 1
91 1 31 TYR HA 1 32 TYR H 2.520 . 2.520 2.162 2.101 2.233 . 0 0 "[ . 1 . 2]" 1
92 1 30 LYS HA 1 31 TYR H 2.680 . 2.680 2.246 2.122 2.354 . 0 0 "[ . 1 . 2]" 1
93 1 1 ASP HA 1 2 CYS H 2.740 . 2.740 2.454 2.284 2.702 . 0 0 "[ . 1 . 2]" 1
94 1 2 CYS HA 1 2 CYS HB2 2.800 . 2.800 2.459 2.365 2.526 . 0 0 "[ . 1 . 2]" 1
95 1 2 CYS HA 1 2 CYS HB3 2.800 . 2.800 2.395 2.348 2.484 . 0 0 "[ . 1 . 2]" 1
96 1 8 SER HB2 1 9 CYS H 3.700 . 3.700 3.792 3.768 3.834 0.134 5 0 "[ . 1 . 2]" 1
97 1 8 SER HB3 1 9 CYS H 3.700 . 3.700 3.108 2.920 3.567 . 0 0 "[ . 1 . 2]" 1
98 1 9 CYS HA 1 9 CYS HB2 2.830 . 2.830 2.363 2.321 2.517 . 0 0 "[ . 1 . 2]" 1
99 1 9 CYS HA 1 9 CYS HB3 2.830 . 2.830 2.941 2.328 2.985 0.155 19 0 "[ . 1 . 2]" 1
100 1 9 CYS HB2 1 10 ASP H 3.330 . 3.330 3.409 1.904 3.515 0.185 11 0 "[ . 1 . 2]" 1
101 1 9 CYS HB3 1 10 ASP H 3.330 . 3.330 3.271 3.071 3.388 0.058 9 0 "[ . 1 . 2]" 1
102 1 2 CYS HB2 1 3 LEU H 3.270 . 3.270 1.863 1.758 2.083 . 0 0 "[ . 1 . 2]" 1
103 1 26 ASP H 1 26 ASP HB2 3.450 . 3.450 2.475 2.361 2.591 . 0 0 "[ . 1 . 2]" 1
104 1 26 ASP H 1 26 ASP HB3 3.450 . 3.450 3.548 3.526 3.584 0.134 17 0 "[ . 1 . 2]" 1
105 1 15 LYS H 1 15 LYS HB3 3.550 . 3.550 3.615 2.754 3.683 0.133 3 0 "[ . 1 . 2]" 1
106 1 20 TYR HB2 1 21 THR H 3.550 . 3.550 3.626 3.589 3.664 0.114 12 0 "[ . 1 . 2]" 1
107 1 22 CYS HB2 1 23 SER H 4.200 . 4.200 2.848 2.453 3.164 . 0 0 "[ . 1 . 2]" 1
108 1 22 CYS HB3 1 23 SER H 4.200 . 4.200 3.669 3.197 3.885 . 0 0 "[ . 1 . 2]" 1
109 1 21 THR HA 1 21 THR HB 2.930 . 2.930 2.838 2.333 2.996 0.066 20 0 "[ . 1 . 2]" 1
110 1 26 ASP HB3 1 27 ARG H 4.110 . 4.110 4.066 3.939 4.130 0.020 5 0 "[ . 1 . 2]" 1
111 1 26 ASP HB2 1 27 ARG H 4.110 . 4.110 3.096 2.946 3.259 . 0 0 "[ . 1 . 2]" 1
112 1 32 TYR HB2 1 33 LEU H 4.170 . 4.170 4.144 3.945 4.248 0.078 12 0 "[ . 1 . 2]" 1
113 1 32 TYR HB3 1 33 LEU H 4.170 . 4.170 4.156 3.927 4.252 0.082 2 0 "[ . 1 . 2]" 1
114 1 3 LEU H 1 17 CYS HA 4.070 . 4.070 4.461 3.797 4.989 0.919 9 10 "[* .* +1****.- **2]" 1
115 1 4 GLY H 1 7 LYS HB2 4.260 . 4.260 3.334 2.819 3.902 . 0 0 "[ . 1 . 2]" 1
116 1 3 LEU HB2 1 4 GLY H 4.070 . 4.070 3.701 3.425 4.071 0.001 4 0 "[ . 1 . 2]" 1
117 1 3 LEU HB3 1 4 GLY H 4.070 . 4.070 2.620 2.230 3.170 . 0 0 "[ . 1 . 2]" 1
118 1 5 TRP HB3 1 6 PHE H 3.920 . 3.920 1.990 1.749 2.289 . 0 0 "[ . 1 . 2]" 1
119 1 5 TRP HB2 1 6 PHE H 3.920 . 3.920 3.416 3.269 3.602 . 0 0 "[ . 1 . 2]" 1
120 1 6 PHE HB3 1 7 LYS H 4.480 . 4.480 4.417 4.365 4.476 . 0 0 "[ . 1 . 2]" 1
121 1 6 PHE HB2 1 7 LYS H 4.480 . 4.480 4.051 3.803 4.299 . 0 0 "[ . 1 . 2]" 1
122 1 6 PHE HA 1 29 CYS H 3.790 . 3.790 3.784 3.696 3.835 0.045 2 0 "[ . 1 . 2]" 1
123 1 8 SER H 1 9 CYS H 4.380 . 4.380 4.381 4.289 4.412 0.032 14 0 "[ . 1 . 2]" 1
124 1 9 CYS H 1 28 TRP HA 2.990 . 2.990 3.019 2.941 3.056 0.066 6 0 "[ . 1 . 2]" 1
125 1 10 ASP H 1 14 ASP HA 4.200 . 4.200 3.589 3.350 3.850 . 0 0 "[ . 1 . 2]" 1
126 1 11 PRO HA 1 13 ASN H 3.830 . 3.830 3.871 3.756 3.934 0.104 4 0 "[ . 1 . 2]" 1
127 1 14 ASP HB2 1 15 LYS H 4.140 . 4.140 4.086 3.891 4.155 0.015 15 0 "[ . 1 . 2]" 1
128 1 14 ASP HB3 1 15 LYS H 4.140 . 4.140 4.046 3.933 4.162 0.022 2 0 "[ . 1 . 2]" 1
129 1 17 CYS HB2 1 18 LYS H 3.330 . 3.330 3.370 3.049 3.482 0.152 2 0 "[ . 1 . 2]" 1
130 1 26 ASP H 1 27 ARG H 2.800 . 2.800 2.280 2.192 2.387 . 0 0 "[ . 1 . 2]" 1
131 1 25 ARG H 1 26 ASP H 2.900 . 2.900 2.580 2.330 2.888 . 0 0 "[ . 1 . 2]" 1
132 1 12 LYS H 1 13 ASN H 2.620 . 2.620 2.285 2.115 2.499 . 0 0 "[ . 1 . 2]" 1
133 1 4 GLY H 1 5 TRP H 3.980 . 3.980 3.629 2.931 4.142 0.162 17 0 "[ . 1 . 2]" 1
134 1 25 ARG H 1 27 ARG H 3.830 . 3.830 3.454 3.288 3.683 . 0 0 "[ . 1 . 2]" 1
135 1 7 LYS H 1 29 CYS H 3.420 . 3.420 2.973 2.651 3.278 . 0 0 "[ . 1 . 2]" 1
136 1 24 ARG H 1 25 ARG H 3.020 . 3.020 1.963 1.851 2.170 . 0 0 "[ . 1 . 2]" 1
137 1 6 PHE H 1 7 LYS H 3.270 . 3.270 2.980 2.727 3.279 0.009 13 0 "[ . 1 . 2]" 1
138 1 5 TRP H 1 6 PHE H 4.320 . 4.320 2.635 2.186 2.975 . 0 0 "[ . 1 . 2]" 1
139 1 15 LYS H 1 16 CYS H 3.050 . 3.050 2.362 2.084 2.567 . 0 0 "[ . 1 . 2]" 1
140 1 21 THR H 1 32 TYR H 4.170 . 4.170 3.977 3.675 4.177 0.007 8 0 "[ . 1 . 2]" 1
141 1 17 CYS H 1 18 LYS H 4.200 . 4.200 4.269 4.168 4.366 0.166 3 0 "[ . 1 . 2]" 1
142 1 23 SER H 1 30 LYS H 3.830 . 3.830 2.982 2.878 3.190 . 0 0 "[ . 1 . 2]" 1
143 1 20 TYR H 1 32 TYR H 4.260 . 4.260 4.283 4.162 4.345 0.085 13 0 "[ . 1 . 2]" 1
144 1 12 LYS H 1 14 ASP H 4.380 . 4.380 4.408 4.360 4.432 0.052 6 0 "[ . 1 . 2]" 1
145 1 3 LEU H 1 17 CYS H 3.360 . 3.360 3.148 2.946 3.454 0.094 2 0 "[ . 1 . 2]" 1
146 1 21 THR H 1 30 LYS H 3.170 . 3.170 3.170 3.061 3.228 0.058 2 0 "[ . 1 . 2]" 1
147 1 3 LEU H 1 16 CYS H 4.450 . 4.450 4.818 4.460 5.264 0.814 2 4 "[ + . -1 * *. 2]" 1
148 1 29 CYS H 1 30 LYS H 4.450 . 4.450 4.178 4.103 4.283 . 0 0 "[ . 1 . 2]" 1
149 1 19 ASN H 1 20 TYR H 3.020 . 3.020 2.513 2.362 2.639 . 0 0 "[ . 1 . 2]" 1
150 1 13 ASN H 1 14 ASP H 3.240 . 3.240 2.549 2.422 2.672 . 0 0 "[ . 1 . 2]" 1
151 1 27 ARG H 1 28 TRP H 3.210 . 3.210 2.940 2.838 3.007 . 0 0 "[ . 1 . 2]" 1
152 1 23 SER H 1 28 TRP H 3.450 . 3.450 3.461 3.346 3.505 0.055 5 0 "[ . 1 . 2]" 1
153 1 23 SER H 1 29 CYS HA 3.520 . 3.520 3.459 3.248 3.590 0.070 11 0 "[ . 1 . 2]" 1
154 1 21 THR H 1 29 CYS HA 3.920 . 3.920 3.962 3.877 4.018 0.098 15 0 "[ . 1 . 2]" 1
155 1 15 LYS HB2 1 16 CYS H 4.350 . 4.350 3.976 3.835 4.389 0.039 15 0 "[ . 1 . 2]" 1
156 1 15 LYS HB3 1 16 CYS H 4.350 . 4.350 4.332 4.015 4.376 0.026 18 0 "[ . 1 . 2]" 1
157 1 7 LYS HB2 1 8 SER H 3.700 . 3.700 3.801 3.755 3.838 0.138 9 0 "[ . 1 . 2]" 1
158 1 10 ASP HA 1 13 ASN H 4.450 . 4.450 4.482 4.394 4.544 0.094 8 0 "[ . 1 . 2]" 1
159 1 8 SER HA 1 28 TRP HA 2.870 . 2.870 2.624 2.075 2.906 0.036 20 0 "[ . 1 . 2]" 1
160 1 19 ASN HB2 1 20 TYR H 4.230 . 4.230 4.075 3.610 4.342 0.112 20 0 "[ . 1 . 2]" 1
161 1 22 CYS HA 1 30 LYS H 3.580 . 3.580 2.140 1.884 2.320 . 0 0 "[ . 1 . 2]" 1
162 1 10 ASP H 1 15 LYS H 4.350 . 4.350 4.252 4.001 4.454 0.104 5 0 "[ . 1 . 2]" 1
163 1 9 CYS H 1 10 ASP H 4.480 . 4.480 4.227 4.182 4.273 . 0 0 "[ . 1 . 2]" 1
164 1 10 ASP H 1 13 ASN H 4.600 . 4.600 4.082 3.837 4.278 . 0 0 "[ . 1 . 2]" 1
165 1 24 ARG H 1 26 ASP H 4.600 . 4.600 3.680 3.472 4.005 . 0 0 "[ . 1 . 2]" 1
166 1 19 ASN HB3 1 20 TYR H 4.230 . 4.230 4.015 3.670 4.290 0.060 2 0 "[ . 1 . 2]" 1
167 1 3 LEU H 1 16 CYS HA 2.990 . 2.990 2.548 2.012 3.125 0.135 2 0 "[ . 1 . 2]" 1
168 1 7 LYS HB3 1 8 SER H 3.700 . 3.700 2.841 2.683 3.026 . 0 0 "[ . 1 . 2]" 1
169 1 22 CYS HA 1 29 CYS H 4.660 . 4.660 4.447 4.294 4.588 . 0 0 "[ . 1 . 2]" 1
170 1 5 TRP HA 1 7 LYS H 3.760 . 3.760 3.831 3.793 3.884 0.124 6 0 "[ . 1 . 2]" 1
171 1 25 ARG HB3 1 26 ASP H 3.480 . 3.480 2.177 2.078 2.315 . 0 0 "[ . 1 . 2]" 1
172 1 25 ARG HB2 1 26 ASP H 3.480 . 3.480 3.498 3.354 3.571 0.091 17 0 "[ . 1 . 2]" 1
173 1 26 ASP HB2 1 28 TRP H 4.290 . 4.290 2.495 2.234 2.805 . 0 0 "[ . 1 . 2]" 1
174 1 26 ASP HB3 1 28 TRP H 4.290 . 4.290 3.061 2.832 3.330 . 0 0 "[ . 1 . 2]" 1
175 1 27 ARG HA 1 28 TRP HA 4.260 . 4.260 4.297 4.226 4.320 0.060 2 0 "[ . 1 . 2]" 1
176 1 20 TYR HA 1 31 TYR HA 3.450 . 3.450 2.395 2.168 2.725 . 0 0 "[ . 1 . 2]" 1
177 1 6 PHE HA 1 28 TRP HA 4.320 . 4.320 4.450 4.393 4.545 0.225 10 0 "[ . 1 . 2]" 1
178 1 22 CYS H 1 23 SER H 4.630 . 4.630 4.408 4.284 4.495 . 0 0 "[ . 1 . 2]" 1
179 1 21 THR H 1 22 CYS H 4.660 . 4.660 4.072 3.974 4.201 . 0 0 "[ . 1 . 2]" 1
180 1 21 THR HB 1 22 CYS H 3.700 . 3.700 3.793 3.140 3.960 0.260 5 0 "[ . 1 . 2]" 1
181 1 16 CYS H 1 17 CYS H 4.630 . 4.630 4.564 4.499 4.650 0.020 3 0 "[ . 1 . 2]" 1
182 1 4 GLY H 1 7 LYS HB3 4.260 . 4.260 4.328 3.825 4.868 0.608 18 1 "[ . 1 . + 2]" 1
183 1 17 CYS HB3 1 18 LYS H 3.020 . 3.020 2.004 1.835 2.385 . 0 0 "[ . 1 . 2]" 1
184 1 3 LEU H 1 3 LEU HG 2.930 . 2.930 2.891 2.664 2.961 0.031 2 0 "[ . 1 . 2]" 1
185 1 10 ASP HA 1 11 PRO HD2 2.870 . 2.870 1.961 1.865 2.039 . 0 0 "[ . 1 . 2]" 1
186 1 10 ASP HA 1 11 PRO HD3 2.870 . 2.870 2.565 2.398 2.790 . 0 0 "[ . 1 . 2]" 1
187 1 15 LYS H 1 15 LYS HG2 4.480 . 4.480 3.862 2.917 4.511 0.031 15 0 "[ . 1 . 2]" 1
188 1 15 LYS H 1 15 LYS HG3 4.480 . 4.480 3.438 2.884 4.564 0.084 15 0 "[ . 1 . 2]" 1
189 1 33 LEU H 1 33 LEU HG 4.540 . 4.540 3.717 2.434 4.513 . 0 0 "[ . 1 . 2]" 1
190 1 27 ARG H 1 27 ARG HG2 4.170 . 4.170 3.080 2.631 3.768 . 0 0 "[ . 1 . 2]" 1
191 1 27 ARG H 1 27 ARG HG3 4.170 . 4.170 3.014 2.571 4.224 0.054 5 0 "[ . 1 . 2]" 1
192 1 3 LEU HA 1 3 LEU HG 4.170 . 4.170 3.185 3.104 3.262 . 0 0 "[ . 1 . 2]" 1
193 1 5 TRP HA 1 20 TYR QE 6.490 . 6.490 3.492 2.835 4.646 . 0 0 "[ . 1 . 2]" 1
194 1 5 TRP HA 1 5 TRP HD1 3.110 . 3.110 3.152 2.803 3.228 0.118 18 0 "[ . 1 . 2]" 1
195 1 5 TRP HA 1 6 PHE QD 7.630 . 7.630 5.236 4.749 5.394 . 0 0 "[ . 1 . 2]" 1
196 1 5 TRP HB2 1 6 PHE QD 7.630 . 7.630 4.493 3.793 4.847 . 0 0 "[ . 1 . 2]" 1
197 1 5 TRP H 1 5 TRP HD1 5.500 . 5.500 4.854 4.721 5.036 . 0 0 "[ . 1 . 2]" 1
198 1 5 TRP H 1 20 TYR QE 7.600 . 7.600 4.682 3.377 6.264 . 0 0 "[ . 1 . 2]" 1
199 1 5 TRP HD1 1 20 TYR QE 6.550 . 6.550 5.266 4.445 6.450 . 0 0 "[ . 1 . 2]" 1
200 1 5 TRP HB2 1 20 TYR QD 7.630 . 7.630 4.437 3.650 5.101 . 0 0 "[ . 1 . 2]" 1
201 1 5 TRP HB3 1 20 TYR QD 7.630 . 7.630 5.722 5.052 6.354 . 0 0 "[ . 1 . 2]" 1
202 1 5 TRP HD1 1 20 TYR QD 6.920 . 6.920 5.544 4.871 6.078 . 0 0 "[ . 1 . 2]" 1
203 1 28 TRP HB2 1 28 TRP HD1 3.830 . 3.830 3.244 3.076 3.454 . 0 0 "[ . 1 . 2]" 1
204 1 28 TRP HB3 1 28 TRP HD1 3.830 . 3.830 3.867 3.833 3.881 0.051 11 0 "[ . 1 . 2]" 1
205 1 5 TRP HA 1 20 TYR QD 6.760 . 6.760 3.468 2.928 4.088 . 0 0 "[ . 1 . 2]" 1
206 1 5 TRP H 1 20 TYR QD 7.630 . 7.630 5.409 4.339 6.350 . 0 0 "[ . 1 . 2]" 1
207 1 28 TRP HB2 1 28 TRP HZ3 5.500 . 5.500 5.550 5.403 5.623 0.123 9 0 "[ . 1 . 2]" 1
208 1 12 LYS HG3 1 13 ASN H 5.500 . 5.500 4.503 4.109 5.485 . 0 0 "[ . 1 . 2]" 1
209 1 12 LYS HG2 1 13 ASN H 5.500 . 5.500 5.107 4.520 5.284 . 0 0 "[ . 1 . 2]" 1
210 1 25 ARG HA 1 25 ARG HG3 4.040 . 4.040 2.896 2.574 3.804 . 0 0 "[ . 1 . 2]" 1
211 1 24 ARG HB2 1 24 ARG HE 5.500 . 5.500 3.988 2.410 5.138 . 0 0 "[ . 1 . 2]" 1
212 1 24 ARG HB3 1 24 ARG HE 5.500 . 5.500 3.537 2.079 5.080 . 0 0 "[ . 1 . 2]" 1
213 1 25 ARG H 1 25 ARG HG2 4.450 . 4.450 4.322 4.127 4.390 . 0 0 "[ . 1 . 2]" 1
214 1 25 ARG H 1 25 ARG HG3 4.450 . 4.450 4.341 4.255 4.470 0.020 18 0 "[ . 1 . 2]" 1
215 1 25 ARG HA 1 25 ARG HG2 4.040 . 4.040 2.780 2.378 3.115 . 0 0 "[ . 1 . 2]" 1
216 1 27 ARG HA 1 27 ARG HE 5.250 . 5.250 4.001 2.225 4.955 . 0 0 "[ . 1 . 2]" 1
217 1 27 ARG HA 1 27 ARG HG2 4.010 . 4.010 2.432 2.223 2.919 . 0 0 "[ . 1 . 2]" 1
218 1 27 ARG HA 1 27 ARG HG3 4.010 . 4.010 3.173 2.593 3.706 . 0 0 "[ . 1 . 2]" 1
219 1 28 TRP HB3 1 28 TRP HE3 3.890 . 3.890 2.280 2.077 2.487 . 0 0 "[ . 1 . 2]" 1
220 1 28 TRP HB2 1 28 TRP HE3 3.890 . 3.890 3.288 3.073 3.421 . 0 0 "[ . 1 . 2]" 1
221 1 28 TRP HA 1 28 TRP HE3 5.160 . 5.160 4.657 4.384 4.873 . 0 0 "[ . 1 . 2]" 1
222 1 6 PHE HA 1 28 TRP HE3 3.790 . 3.790 3.155 2.762 3.705 . 0 0 "[ . 1 . 2]" 1
223 1 28 TRP HA 1 28 TRP HD1 5.130 . 5.130 4.103 4.026 4.203 . 0 0 "[ . 1 . 2]" 1
224 1 31 TYR QD 1 32 TYR QD 8.210 . 8.210 5.869 5.347 6.311 . 0 0 "[ . 1 . 2]" 1
225 1 18 LYS HG2 1 19 ASN H 4.450 . 4.450 3.444 2.798 4.497 0.047 5 0 "[ . 1 . 2]" 1
226 1 18 LYS HG3 1 19 ASN H 4.450 . 4.450 3.027 2.808 3.377 . 0 0 "[ . 1 . 2]" 1
227 1 5 TRP HE1 1 20 TYR QE 7.630 . 7.630 5.752 4.776 6.453 . 0 0 "[ . 1 . 2]" 1
228 1 21 THR HB 1 32 TYR QD 7.630 . 7.630 3.489 2.326 4.706 . 0 0 "[ . 1 . 2]" 1
229 1 6 PHE QD 1 28 TRP HE1 7.630 . 7.630 5.339 4.181 7.111 . 0 0 "[ . 1 . 2]" 1
230 1 5 TRP HD1 1 6 PHE H 3.670 . 3.670 3.424 3.138 3.695 0.025 8 0 "[ . 1 . 2]" 1
231 1 20 TYR QD 1 21 THR H 7.630 . 7.630 3.544 3.291 3.835 . 0 0 "[ . 1 . 2]" 1
232 1 17 CYS H 1 20 TYR QD 7.630 . 7.630 3.859 3.078 4.702 . 0 0 "[ . 1 . 2]" 1
233 1 19 ASN H 1 32 TYR QE 7.630 . 7.630 6.962 5.774 7.664 0.034 5 0 "[ . 1 . 2]" 1
234 1 28 TRP HD1 1 29 CYS H 5.130 . 5.130 3.608 3.294 4.079 . 0 0 "[ . 1 . 2]" 1
235 1 31 TYR QD 1 32 TYR H 7.160 . 7.160 3.566 3.153 3.963 . 0 0 "[ . 1 . 2]" 1
236 1 28 TRP HE3 1 29 CYS H 5.470 . 5.470 5.424 5.276 5.494 0.024 18 0 "[ . 1 . 2]" 1
237 1 20 TYR QD 1 31 TYR H 7.630 . 7.630 3.520 3.214 4.252 . 0 0 "[ . 1 . 2]" 1
238 1 6 PHE QD 1 28 TRP HZ2 7.630 . 7.630 4.688 3.819 6.505 . 0 0 "[ . 1 . 2]" 1
239 1 6 PHE QD 1 28 TRP HE3 7.630 . 7.630 2.831 2.430 3.235 . 0 0 "[ . 1 . 2]" 1
240 1 5 TRP HD1 1 6 PHE QD 7.630 . 7.630 3.414 3.179 3.942 . 0 0 "[ . 1 . 2]" 1
241 1 6 PHE QD 1 28 TRP HZ3 7.630 . 7.630 3.032 2.474 3.600 . 0 0 "[ . 1 . 2]" 1
242 1 28 TRP HD1 1 30 LYS HA 4.820 . 4.820 2.945 2.462 3.497 . 0 0 "[ . 1 . 2]" 1
243 1 20 TYR QD 1 30 LYS HA 7.070 . 7.070 3.742 3.167 4.167 . 0 0 "[ . 1 . 2]" 1
244 1 20 TYR QE 1 30 LYS HA 7.630 . 7.630 4.667 3.854 5.346 . 0 0 "[ . 1 . 2]" 1
245 1 20 TYR HA 1 32 TYR QD 7.630 . 7.630 5.026 4.729 5.291 . 0 0 "[ . 1 . 2]" 1
246 1 20 TYR HA 1 31 TYR QD 7.630 . 7.630 4.277 3.403 4.933 . 0 0 "[ . 1 . 2]" 1
247 1 6 PHE QD 1 28 TRP HD1 7.630 . 7.630 5.584 4.623 6.928 . 0 0 "[ . 1 . 2]" 1
248 1 5 TRP HD1 1 6 PHE HA 5.070 . 5.070 2.846 2.522 3.163 . 0 0 "[ . 1 . 2]" 1
249 1 21 THR HB 1 32 TYR QE 7.630 . 7.630 5.214 4.056 6.298 . 0 0 "[ . 1 . 2]" 1
250 1 7 LYS HG3 1 8 SER H 5.500 . 5.500 5.144 4.967 5.304 . 0 0 "[ . 1 . 2]" 1
251 1 26 ASP HB3 1 28 TRP HZ2 5.500 . 5.500 3.804 3.354 4.288 . 0 0 "[ . 1 . 2]" 1
252 1 26 ASP HB3 1 28 TRP HE3 5.500 . 5.500 4.306 4.024 4.542 . 0 0 "[ . 1 . 2]" 1
253 1 26 ASP HB3 1 28 TRP HD1 4.790 . 4.790 3.746 3.561 3.959 . 0 0 "[ . 1 . 2]" 1
254 1 26 ASP HB2 1 28 TRP HD1 4.790 . 4.790 3.266 2.792 3.703 . 0 0 "[ . 1 . 2]" 1
255 1 31 TYR QD 1 33 LEU HB3 7.630 . 7.630 5.395 4.143 6.299 . 0 0 "[ . 1 . 2]" 1
256 1 19 ASN HA 1 32 TYR QD 7.630 . 7.630 3.705 2.375 4.917 . 0 0 "[ . 1 . 2]" 1
257 1 20 TYR QD 1 31 TYR HA 6.230 . 6.230 2.681 2.143 3.154 . 0 0 "[ . 1 . 2]" 1
258 1 19 ASN HA 1 32 TYR QE 7.630 . 7.630 5.699 4.167 6.807 . 0 0 "[ . 1 . 2]" 1
259 1 20 TYR QE 1 31 TYR HA 7.480 . 7.480 3.618 3.156 4.169 . 0 0 "[ . 1 . 2]" 1
260 1 31 TYR QE 1 32 TYR H 7.630 . 7.630 4.605 4.270 5.128 . 0 0 "[ . 1 . 2]" 1
261 1 7 LYS H 1 28 TRP HE3 5.500 . 5.500 5.547 5.512 5.580 0.080 5 0 "[ . 1 . 2]" 1
262 1 26 ASP HB2 1 28 TRP HZ2 5.500 . 5.500 4.938 4.642 5.337 . 0 0 "[ . 1 . 2]" 1
263 1 26 ASP HB2 1 28 TRP HE3 5.500 . 5.500 5.509 5.300 5.561 0.061 19 0 "[ . 1 . 2]" 1
264 1 28 TRP HB3 1 28 TRP HZ3 5.500 . 5.500 4.686 4.484 4.896 . 0 0 "[ . 1 . 2]" 1
265 1 6 PHE HA 1 28 TRP HZ3 5.500 . 5.500 4.926 4.575 5.452 . 0 0 "[ . 1 . 2]" 1
266 1 3 LEU HG 1 16 CYS HA 5.220 . 5.220 3.847 3.438 4.417 . 0 0 "[ . 1 . 2]" 1
267 1 21 THR H 1 30 LYS HB3 5.500 . 5.500 3.959 3.598 4.260 . 0 0 "[ . 1 . 2]" 1
268 1 21 THR H 1 30 LYS HB2 5.500 . 5.500 5.142 4.929 5.372 . 0 0 "[ . 1 . 2]" 1
269 1 17 CYS HA 1 20 TYR QD 7.630 . 7.630 5.052 4.243 5.937 . 0 0 "[ . 1 . 2]" 1
270 1 18 LYS HA 1 20 TYR QD 7.630 . 7.630 4.690 4.451 5.132 . 0 0 "[ . 1 . 2]" 1
271 1 31 TYR QD 1 33 LEU HB2 7.630 . 7.630 5.071 2.532 6.547 . 0 0 "[ . 1 . 2]" 1
272 1 31 TYR QE 1 33 LEU HA 7.630 . 7.630 3.975 2.805 4.868 . 0 0 "[ . 1 . 2]" 1
273 1 31 TYR QE 1 33 LEU HG 7.630 . 7.630 5.657 3.753 7.380 . 0 0 "[ . 1 . 2]" 1
274 1 19 ASN HA 1 20 TYR QE 7.630 . 7.630 6.261 5.825 6.825 . 0 0 "[ . 1 . 2]" 1
275 1 5 TRP HB3 1 6 PHE QD 7.630 . 7.630 2.923 2.103 3.257 . 0 0 "[ . 1 . 2]" 1
276 1 5 TRP HE1 1 6 PHE QE 7.630 . 7.630 3.854 3.275 4.539 . 0 0 "[ . 1 . 2]" 1
277 1 5 TRP HE1 1 31 TYR QD 7.630 . 7.630 7.070 6.420 7.655 0.025 4 0 "[ . 1 . 2]" 1
278 1 5 TRP HE1 1 6 PHE QD 7.630 . 7.630 4.487 3.974 5.023 . 0 0 "[ . 1 . 2]" 1
279 1 5 TRP HA 1 5 TRP HE1 5.500 . 5.500 5.009 4.911 5.099 . 0 0 "[ . 1 . 2]" 1
280 1 26 ASP HA 1 28 TRP HE1 5.500 . 5.500 5.479 5.261 5.557 0.057 14 0 "[ . 1 . 2]" 1
281 1 28 TRP HE1 1 30 LYS HA 5.500 . 5.500 3.606 3.135 4.050 . 0 0 "[ . 1 . 2]" 1
282 1 17 CYS H 1 20 TYR QE 7.630 . 7.630 5.479 4.751 6.397 . 0 0 "[ . 1 . 2]" 1
283 1 7 LYS HG2 1 8 SER H 5.500 . 5.500 5.061 4.930 5.206 . 0 0 "[ . 1 . 2]" 1
284 1 3 LEU H 1 3 LEU MD1 5.370 . 5.370 3.974 3.868 4.059 . 0 0 "[ . 1 . 2]" 1
285 1 3 LEU H 1 3 LEU MD2 5.370 . 5.370 3.666 3.504 3.743 . 0 0 "[ . 1 . 2]" 1
286 1 21 THR H 1 21 THR MG 4.530 . 4.530 3.761 2.689 4.029 . 0 0 "[ . 1 . 2]" 1
287 1 21 THR MG 1 22 CYS H 5.650 . 5.650 2.863 2.359 4.008 . 0 0 "[ . 1 . 2]" 1
288 1 21 THR MG 1 23 SER H 6.520 . 6.520 5.035 4.453 6.537 0.017 8 0 "[ . 1 . 2]" 1
289 1 3 LEU MD2 1 4 GLY H 6.520 . 6.520 3.531 3.362 3.717 . 0 0 "[ . 1 . 2]" 1
290 1 21 THR MG 1 32 TYR QD 8.340 . 8.340 3.419 2.056 4.629 . 0 0 "[ . 1 . 2]" 1
291 1 21 THR MG 1 32 TYR HB2 5.500 . 5.500 3.746 2.317 4.331 . 0 0 "[ . 1 . 2]" 1
292 1 21 THR MG 1 32 TYR HB3 5.500 . 5.500 5.024 3.803 5.567 0.067 15 0 "[ . 1 . 2]" 1
293 1 31 TYR QE 1 33 LEU MD1 8.650 . 8.650 4.243 2.046 6.573 . 0 0 "[ . 1 . 2]" 1
294 1 21 THR MG 1 30 LYS H 6.150 . 6.150 4.872 3.941 5.728 . 0 0 "[ . 1 . 2]" 1
295 1 32 TYR QD 1 33 LEU MD2 8.650 . 8.650 5.545 4.103 6.608 . 0 0 "[ . 1 . 2]" 1
296 1 32 TYR QE 1 33 LEU MD2 8.650 . 8.650 6.283 5.130 7.247 . 0 0 "[ . 1 . 2]" 1
297 1 32 TYR QE 1 33 LEU MD1 8.650 . 8.650 6.447 5.183 7.080 . 0 0 "[ . 1 . 2]" 1
298 1 21 THR MG 1 32 TYR QE 8.650 . 8.650 4.231 3.149 5.543 . 0 0 "[ . 1 . 2]" 1
299 1 3 LEU MD2 1 8 SER H 6.520 . 6.520 4.637 4.209 4.973 . 0 0 "[ . 1 . 2]" 1
300 1 21 THR MG 1 32 TYR H 6.520 . 6.520 5.614 3.701 6.297 . 0 0 "[ . 1 . 2]" 1
301 1 32 TYR QD 1 33 LEU MD1 8.650 . 8.650 5.711 4.452 6.275 . 0 0 "[ . 1 . 2]" 1
302 1 21 THR MG 1 32 TYR HA 5.840 . 5.840 4.887 2.484 5.818 . 0 0 "[ . 1 . 2]" 1
303 1 20 TYR HA 1 21 THR MG 6.490 . 6.490 4.969 3.373 5.469 . 0 0 "[ . 1 . 2]" 1
304 1 3 LEU MD1 1 16 CYS HA 6.520 . 6.520 3.745 3.385 4.183 . 0 0 "[ . 1 . 2]" 1
305 1 3 LEU MD2 1 16 CYS HA 6.520 . 6.520 4.994 4.720 5.276 . 0 0 "[ . 1 . 2]" 1
306 1 31 TYR QE 1 33 LEU MD2 8.650 . 8.650 4.511 2.090 7.442 . 0 0 "[ . 1 . 2]" 1
307 1 3 LEU MD1 1 8 SER H 6.520 . 6.520 4.230 3.794 4.789 . 0 0 "[ . 1 . 2]" 1
308 1 3 LEU MD1 1 4 GLY H 6.520 . 6.520 4.515 4.142 4.980 . 0 0 "[ . 1 . 2]" 1
309 1 1 ASP QB 1 2 CYS H 3.250 . 3.250 2.409 1.855 3.279 0.029 6 0 "[ . 1 . 2]" 1
310 1 2 CYS H 1 2 CYS QB 3.150 . 3.150 2.985 2.655 3.187 0.037 6 0 "[ . 1 . 2]" 1
311 1 2 CYS QB 1 3 LEU H 2.670 . 2.670 1.854 1.752 2.066 . 0 0 "[ . 1 . 2]" 1
312 1 2 CYS QB 1 16 CYS HA 5.340 . 5.340 3.098 2.453 3.914 . 0 0 "[ . 1 . 2]" 1
313 1 2 CYS QB 1 18 LYS H 4.610 . 4.610 4.518 3.977 4.762 0.152 6 0 "[ . 1 . 2]" 1
314 1 3 LEU H 1 3 LEU QB 2.680 . 2.680 2.428 2.251 2.517 . 0 0 "[ . 1 . 2]" 1
315 1 3 LEU H 1 4 GLY QA 4.380 . 4.380 4.490 4.462 4.530 0.150 9 0 "[ . 1 . 2]" 1
316 1 3 LEU H 1 15 LYS QB 4.850 . 4.850 3.991 3.510 4.388 . 0 0 "[ . 1 . 2]" 1
317 1 3 LEU H 1 16 CYS QB 5.340 . 5.340 4.518 3.984 4.924 . 0 0 "[ . 1 . 2]" 1
318 1 3 LEU HA 1 3 LEU QD 3.750 . 3.750 2.076 2.006 2.157 . 0 0 "[ . 1 . 2]" 1
319 1 3 LEU QB 1 3 LEU HG 2.530 . 2.530 2.336 2.315 2.356 . 0 0 "[ . 1 . 2]" 1
320 1 3 LEU QB 1 4 GLY H 3.400 . 3.400 2.567 2.204 3.062 . 0 0 "[ . 1 . 2]" 1
321 1 3 LEU QB 1 16 CYS H 5.340 . 5.340 4.616 4.160 4.916 . 0 0 "[ . 1 . 2]" 1
322 1 3 LEU QB 1 16 CYS HA 3.000 . 3.000 2.616 2.106 2.830 . 0 0 "[ . 1 . 2]" 1
323 1 3 LEU QB 1 17 CYS H 4.000 . 4.000 4.013 3.425 4.115 0.115 19 0 "[ . 1 . 2]" 1
324 1 3 LEU QD 1 4 GLY H 5.110 . 5.110 3.410 3.226 3.620 . 0 0 "[ . 1 . 2]" 1
325 1 3 LEU QD 1 7 LYS QB 4.410 . 4.410 2.101 1.798 2.520 . 0 0 "[ . 1 . 2]" 1
326 1 3 LEU QD 1 7 LYS QG 5.300 . 5.300 2.646 2.351 3.207 . 0 0 "[ . 1 . 2]" 1
327 1 3 LEU QD 1 7 LYS QE 6.190 . 6.190 4.026 2.539 4.624 . 0 0 "[ . 1 . 2]" 1
328 1 3 LEU QD 1 9 CYS H 6.420 . 6.420 4.235 4.005 4.705 . 0 0 "[ . 1 . 2]" 1
329 1 3 LEU QD 1 9 CYS HA 4.510 . 4.510 3.108 2.643 3.635 . 0 0 "[ . 1 . 2]" 1
330 1 3 LEU QD 1 9 CYS QB 4.120 . 4.120 2.006 1.844 2.602 . 0 0 "[ . 1 . 2]" 1
331 1 3 LEU QD 1 10 ASP H 5.970 . 5.970 4.204 3.764 4.702 . 0 0 "[ . 1 . 2]" 1
332 1 3 LEU QD 1 15 LYS H 5.500 . 5.500 3.247 2.695 3.741 . 0 0 "[ . 1 . 2]" 1
333 1 3 LEU QD 1 15 LYS QB 5.000 . 5.000 2.135 1.965 2.522 . 0 0 "[ . 1 . 2]" 1
334 1 3 LEU QD 1 16 CYS H 6.390 . 6.390 4.199 3.728 4.600 . 0 0 "[ . 1 . 2]" 1
335 1 3 LEU QD 1 16 CYS HA 5.350 . 5.350 3.642 3.315 4.028 . 0 0 "[ . 1 . 2]" 1
336 1 3 LEU QD 1 17 CYS H 6.420 . 6.420 5.137 4.745 5.311 . 0 0 "[ . 1 . 2]" 1
337 1 4 GLY H 1 4 GLY QA 2.550 . 2.550 2.238 2.183 2.272 . 0 0 "[ . 1 . 2]" 1
338 1 4 GLY H 1 7 LYS QB 3.640 . 3.640 3.229 2.750 3.752 0.112 18 0 "[ . 1 . 2]" 1
339 1 4 GLY H 1 7 LYS QG 3.520 . 3.520 2.248 1.945 2.566 . 0 0 "[ . 1 . 2]" 1
340 1 4 GLY QA 1 5 TRP H 2.630 . 2.630 2.270 2.153 2.463 . 0 0 "[ . 1 . 2]" 1
341 1 4 GLY QA 1 7 LYS QB 3.700 . 3.700 4.513 3.999 5.170 1.470 18 16 "[***-.** ******** + *]" 1
342 1 4 GLY QA 1 20 TYR QD 6.570 . 6.570 4.531 3.730 5.430 . 0 0 "[ . 1 . 2]" 1
343 1 4 GLY QA 1 20 TYR QE 7.230 . 7.230 4.320 3.273 5.290 . 0 0 "[ . 1 . 2]" 1
344 1 5 TRP H 1 5 TRP QB 2.380 . 2.380 2.367 2.189 2.502 0.122 18 0 "[ . 1 . 2]" 1
345 1 5 TRP H 1 6 PHE QB 4.940 . 4.940 4.747 4.399 5.019 0.079 4 0 "[ . 1 . 2]" 1
346 1 5 TRP H 1 7 LYS QG 5.340 . 5.340 3.532 2.657 4.342 . 0 0 "[ . 1 . 2]" 1
347 1 5 TRP QB 1 6 PHE H 3.350 . 3.350 1.977 1.743 2.265 . 0 0 "[ . 1 . 2]" 1
348 1 5 TRP QB 1 20 TYR QE 5.780 . 5.780 2.877 2.061 4.231 . 0 0 "[ . 1 . 2]" 1
349 1 5 TRP HD1 1 6 PHE QB 5.290 . 5.290 4.222 3.949 4.687 . 0 0 "[ . 1 . 2]" 1
350 1 6 PHE H 1 6 PHE QB 3.520 . 3.520 2.475 2.327 2.587 . 0 0 "[ . 1 . 2]" 1
351 1 6 PHE H 1 7 LYS QG 5.340 . 5.340 3.732 3.349 3.886 . 0 0 "[ . 1 . 2]" 1
352 1 6 PHE HA 1 28 TRP QB 4.030 . 4.030 2.161 1.966 2.513 . 0 0 "[ . 1 . 2]" 1
353 1 6 PHE QB 1 28 TRP HE3 5.340 . 5.340 3.639 3.003 4.270 . 0 0 "[ . 1 . 2]" 1
354 1 6 PHE QD 1 7 LYS QB 7.310 . 7.310 6.395 6.294 6.501 . 0 0 "[ . 1 . 2]" 1
355 1 6 PHE QD 1 28 TRP QB 7.310 . 7.310 3.761 3.409 4.257 . 0 0 "[ . 1 . 2]" 1
356 1 7 LYS H 1 7 LYS QB 2.630 . 2.630 2.505 2.443 2.596 . 0 0 "[ . 1 . 2]" 1
357 1 7 LYS H 1 7 LYS QG 3.230 . 3.230 2.601 2.196 2.874 . 0 0 "[ . 1 . 2]" 1
358 1 7 LYS H 1 7 LYS QD 5.320 . 5.320 3.683 3.278 4.629 . 0 0 "[ . 1 . 2]" 1
359 1 7 LYS H 1 28 TRP QB 5.340 . 5.340 3.096 2.749 3.544 . 0 0 "[ . 1 . 2]" 1
360 1 7 LYS H 1 29 CYS QB 3.700 . 3.700 3.273 2.997 3.465 . 0 0 "[ . 1 . 2]" 1
361 1 7 LYS HA 1 7 LYS QD 3.530 . 3.530 2.192 2.062 3.117 . 0 0 "[ . 1 . 2]" 1
362 1 7 LYS QB 1 8 SER H 2.980 . 2.980 2.765 2.631 2.919 . 0 0 "[ . 1 . 2]" 1
363 1 7 LYS QB 1 29 CYS H 5.110 . 5.110 3.903 3.613 4.127 . 0 0 "[ . 1 . 2]" 1
364 1 8 SER QB 1 9 CYS H 3.120 . 3.120 2.969 2.831 3.262 0.142 10 0 "[ . 1 . 2]" 1
365 1 8 SER QB 1 28 TRP HA 5.340 . 5.340 4.512 3.811 4.753 . 0 0 "[ . 1 . 2]" 1
366 1 9 CYS H 1 27 ARG QB 4.200 . 4.200 3.363 3.125 3.785 . 0 0 "[ . 1 . 2]" 1
367 1 9 CYS QB 1 10 ASP H 3.100 . 3.100 2.942 1.892 3.052 . 0 0 "[ . 1 . 2]" 1
368 1 10 ASP HA 1 11 PRO QD 2.460 . 2.460 1.899 1.830 1.969 . 0 0 "[ . 1 . 2]" 1
369 1 10 ASP QB 1 12 LYS H 4.060 . 4.060 3.492 3.270 3.664 . 0 0 "[ . 1 . 2]" 1
370 1 10 ASP QB 1 13 ASN H 3.290 . 3.290 2.862 2.717 3.085 . 0 0 "[ . 1 . 2]" 1
371 1 10 ASP QB 1 13 ASN QD 4.910 . 4.910 4.381 2.941 4.986 0.076 20 0 "[ . 1 . 2]" 1
372 1 11 PRO QB 1 12 LYS H 3.060 . 3.060 3.104 3.062 3.162 0.102 6 0 "[ . 1 . 2]" 1
373 1 11 PRO QB 1 24 ARG QD 5.180 . 5.180 4.790 3.685 5.303 0.123 11 0 "[ . 1 . 2]" 1
374 1 11 PRO QG 1 12 LYS H 2.890 . 2.890 2.791 2.548 2.937 0.047 8 0 "[ . 1 . 2]" 1
375 1 11 PRO QG 1 24 ARG QD 3.730 . 3.730 3.095 1.842 3.716 . 0 0 "[ . 1 . 2]" 1
376 1 11 PRO QG 1 27 ARG HE 4.530 . 4.530 4.564 4.448 4.682 0.152 3 0 "[ . 1 . 2]" 1
377 1 11 PRO QD 1 12 LYS H 3.620 . 3.620 3.171 3.012 3.433 . 0 0 "[ . 1 . 2]" 1
378 1 11 PRO QD 1 12 LYS QG 5.160 . 5.160 4.212 3.596 4.549 . 0 0 "[ . 1 . 2]" 1
379 1 11 PRO QD 1 27 ARG QG 4.690 . 4.690 3.581 2.793 4.773 0.083 5 0 "[ . 1 . 2]" 1
380 1 12 LYS H 1 12 LYS QB 2.710 . 2.710 2.442 2.323 2.590 . 0 0 "[ . 1 . 2]" 1
381 1 12 LYS H 1 12 LYS QG 3.650 . 3.650 2.428 2.167 2.663 . 0 0 "[ . 1 . 2]" 1
382 1 12 LYS HA 1 12 LYS QG 3.690 . 3.690 2.487 2.386 2.907 . 0 0 "[ . 1 . 2]" 1
383 1 12 LYS QB 1 13 ASN H 3.320 . 3.320 3.189 2.846 3.352 0.032 14 0 "[ . 1 . 2]" 1
384 1 12 LYS QB 1 13 ASN QD 5.180 . 5.180 5.094 4.536 5.303 0.123 7 0 "[ . 1 . 2]" 1
385 1 12 LYS QG 1 13 ASN H 4.810 . 4.810 4.202 3.909 4.350 . 0 0 "[ . 1 . 2]" 1
386 1 13 ASN QB 1 13 ASN QD 3.070 . 3.070 2.335 2.050 2.717 . 0 0 "[ . 1 . 2]" 1
387 1 14 ASP QB 1 15 LYS H 3.510 . 3.510 3.620 3.572 3.650 0.140 15 0 "[ . 1 . 2]" 1
388 1 14 ASP QB 1 16 CYS H 4.560 . 4.560 3.727 3.621 3.975 . 0 0 "[ . 1 . 2]" 1
389 1 15 LYS H 1 15 LYS QB 2.840 . 2.840 2.457 2.416 2.523 . 0 0 "[ . 1 . 2]" 1
390 1 15 LYS QB 1 16 CYS H 3.700 . 3.700 3.672 3.596 3.718 0.018 5 0 "[ . 1 . 2]" 1
391 1 16 CYS H 1 16 CYS QB 2.740 . 2.740 2.233 2.149 2.285 . 0 0 "[ . 1 . 2]" 1
392 1 16 CYS HA 1 16 CYS QB 2.570 . 2.570 2.409 2.372 2.464 . 0 0 "[ . 1 . 2]" 1
393 1 16 CYS QB 1 17 CYS H 3.080 . 3.080 2.545 2.173 2.757 . 0 0 "[ . 1 . 2]" 1
394 1 16 CYS QB 1 17 CYS HA 4.260 . 4.260 4.261 4.139 4.317 0.057 15 0 "[ . 1 . 2]" 1
395 1 16 CYS QB 1 20 TYR H 3.970 . 3.970 3.750 3.582 3.917 . 0 0 "[ . 1 . 2]" 1
396 1 16 CYS QB 1 20 TYR HA 4.240 . 4.240 4.164 4.001 4.301 0.061 2 0 "[ . 1 . 2]" 1
397 1 16 CYS QB 1 20 TYR QD 6.970 . 6.970 4.097 3.866 4.386 . 0 0 "[ . 1 . 2]" 1
398 1 16 CYS QB 1 21 THR H 4.910 . 4.910 3.489 3.308 3.708 . 0 0 "[ . 1 . 2]" 1
399 1 16 CYS QB 1 21 THR HA 3.530 . 3.530 2.438 2.064 2.764 . 0 0 "[ . 1 . 2]" 1
400 1 16 CYS QB 1 22 CYS H 5.340 . 5.340 3.371 3.130 3.649 . 0 0 "[ . 1 . 2]" 1
401 1 16 CYS QB 1 29 CYS HA 5.110 . 5.110 4.428 4.287 4.665 . 0 0 "[ . 1 . 2]" 1
402 1 17 CYS H 1 17 CYS QB 2.750 . 2.750 2.191 2.084 2.317 . 0 0 "[ . 1 . 2]" 1
403 1 17 CYS H 1 20 TYR QB 3.470 . 3.470 2.725 2.253 3.185 . 0 0 "[ . 1 . 2]" 1
404 1 17 CYS QB 1 18 LYS H 2.580 . 2.580 1.988 1.827 2.346 . 0 0 "[ . 1 . 2]" 1
405 1 17 CYS QB 1 20 TYR QB 5.180 . 5.180 3.463 3.172 3.802 . 0 0 "[ . 1 . 2]" 1
406 1 18 LYS H 1 18 LYS QB 2.680 . 2.680 2.183 2.124 2.264 . 0 0 "[ . 1 . 2]" 1
407 1 18 LYS H 1 18 LYS QG 3.750 . 3.750 3.872 3.840 3.899 0.149 6 0 "[ . 1 . 2]" 1
408 1 18 LYS HA 1 18 LYS QG 2.970 . 2.970 2.517 2.180 2.971 0.001 6 0 "[ . 1 . 2]" 1
409 1 18 LYS HA 1 18 LYS QD 3.910 . 3.910 3.408 2.011 4.076 0.166 8 0 "[ . 1 . 2]" 1
410 1 18 LYS HA 1 19 ASN QB 4.270 . 4.270 4.247 4.018 4.378 0.108 12 0 "[ . 1 . 2]" 1
411 1 18 LYS QG 1 19 ASN H 3.680 . 3.680 2.771 2.535 3.073 . 0 0 "[ . 1 . 2]" 1
412 1 18 LYS QG 1 19 ASN QD 5.180 . 5.180 4.525 2.672 5.232 0.052 3 0 "[ . 1 . 2]" 1
413 1 19 ASN H 1 19 ASN QB 3.410 . 3.410 3.135 2.957 3.341 . 0 0 "[ . 1 . 2]" 1
414 1 19 ASN HA 1 19 ASN QB 2.620 . 2.620 2.429 2.347 2.490 . 0 0 "[ . 1 . 2]" 1
415 1 19 ASN QB 1 19 ASN QD 3.100 . 3.100 2.279 2.131 2.745 . 0 0 "[ . 1 . 2]" 1
416 1 19 ASN QB 1 20 TYR H 3.630 . 3.630 3.561 3.426 3.636 0.006 5 0 "[ . 1 . 2]" 1
417 1 19 ASN QB 1 20 TYR QD 7.310 . 7.310 3.458 2.846 4.526 . 0 0 "[ . 1 . 2]" 1
418 1 19 ASN QB 1 20 TYR QE 7.320 . 7.320 3.920 3.355 5.081 . 0 0 "[ . 1 . 2]" 1
419 1 19 ASN QB 1 31 TYR QD 7.310 . 7.310 4.009 3.245 5.445 . 0 0 "[ . 1 . 2]" 1
420 1 19 ASN QD 1 20 TYR QE 7.310 . 7.310 5.391 3.418 6.527 . 0 0 "[ . 1 . 2]" 1
421 1 20 TYR H 1 20 TYR QB 2.940 . 2.940 2.499 2.395 2.556 . 0 0 "[ . 1 . 2]" 1
422 1 20 TYR HA 1 31 TYR QB 5.340 . 5.340 4.515 4.324 4.787 . 0 0 "[ . 1 . 2]" 1
423 1 20 TYR QB 1 21 THR H 2.840 . 2.840 2.339 2.266 2.447 . 0 0 "[ . 1 . 2]" 1
424 1 20 TYR QB 1 30 LYS H 4.410 . 4.410 4.182 3.924 4.315 . 0 0 "[ . 1 . 2]" 1
425 1 20 TYR QB 1 32 TYR H 5.340 . 5.340 4.326 4.206 4.458 . 0 0 "[ . 1 . 2]" 1
426 1 20 TYR QD 1 30 LYS QB 7.310 . 7.310 4.870 4.425 5.343 . 0 0 "[ . 1 . 2]" 1
427 1 20 TYR QE 1 31 TYR QB 7.320 . 7.320 3.127 2.757 4.385 . 0 0 "[ . 1 . 2]" 1
428 1 21 THR H 1 30 LYS QG 5.340 . 5.340 5.032 4.615 5.260 . 0 0 "[ . 1 . 2]" 1
429 1 21 THR H 1 32 TYR QB 5.340 . 5.340 3.611 3.160 3.970 . 0 0 "[ . 1 . 2]" 1
430 1 21 THR HB 1 32 TYR QB 4.700 . 4.700 3.321 2.495 4.443 . 0 0 "[ . 1 . 2]" 1
431 1 21 THR MG 1 30 LYS QB 6.290 . 6.290 4.644 3.503 5.572 . 0 0 "[ . 1 . 2]" 1
432 1 21 THR MG 1 32 TYR QB 4.780 . 4.780 3.642 2.298 4.185 . 0 0 "[ . 1 . 2]" 1
433 1 22 CYS QB 1 23 SER H 3.620 . 3.620 2.753 2.412 3.032 . 0 0 "[ . 1 . 2]" 1
434 1 23 SER H 1 23 SER QB 2.470 . 2.470 2.166 2.119 2.322 . 0 0 "[ . 1 . 2]" 1
435 1 23 SER HA 1 23 SER QB 2.630 . 2.630 2.341 2.318 2.387 . 0 0 "[ . 1 . 2]" 1
436 1 23 SER QB 1 24 ARG H 3.790 . 3.790 3.422 3.332 3.642 . 0 0 "[ . 1 . 2]" 1
437 1 23 SER QB 1 30 LYS H 4.850 . 4.850 3.763 3.584 3.934 . 0 0 "[ . 1 . 2]" 1
438 1 23 SER QB 1 30 LYS HA 5.260 . 5.260 4.701 4.419 4.971 . 0 0 "[ . 1 . 2]" 1
439 1 23 SER QB 1 30 LYS QG 3.800 . 3.800 3.716 2.687 3.961 0.161 18 0 "[ . 1 . 2]" 1
440 1 23 SER QB 1 30 LYS QD 3.530 . 3.530 2.417 1.976 3.460 . 0 0 "[ . 1 . 2]" 1
441 1 24 ARG H 1 24 ARG QB 2.520 . 2.520 2.292 2.161 2.401 . 0 0 "[ . 1 . 2]" 1
442 1 24 ARG H 1 24 ARG QG 4.650 . 4.650 4.015 3.102 4.162 . 0 0 "[ . 1 . 2]" 1
443 1 24 ARG H 1 24 ARG QD 4.970 . 4.970 4.502 4.138 4.690 . 0 0 "[ . 1 . 2]" 1
444 1 24 ARG HA 1 24 ARG QB 2.450 . 2.450 2.406 2.285 2.481 0.031 12 0 "[ . 1 . 2]" 1
445 1 24 ARG HA 1 24 ARG QD 4.290 . 4.290 2.320 1.949 2.670 . 0 0 "[ . 1 . 2]" 1
446 1 24 ARG QB 1 24 ARG QG 2.060 . 2.060 2.015 1.987 2.027 . 0 0 "[ . 1 . 2]" 1
447 1 24 ARG QB 1 24 ARG QD 3.020 . 3.020 2.648 2.283 2.917 . 0 0 "[ . 1 . 2]" 1
448 1 24 ARG QB 1 25 ARG H 3.050 . 3.050 2.652 2.280 2.825 . 0 0 "[ . 1 . 2]" 1
449 1 24 ARG QB 1 27 ARG H 4.410 . 4.410 4.535 4.470 4.617 0.207 10 0 "[ . 1 . 2]" 1
450 1 24 ARG QB 1 27 ARG HE 5.340 . 5.340 5.141 4.403 5.468 0.128 5 0 "[ . 1 . 2]" 1
451 1 24 ARG QD 1 25 ARG H 5.340 . 5.340 4.540 4.136 4.955 . 0 0 "[ . 1 . 2]" 1
452 1 24 ARG QD 1 27 ARG H 5.340 . 5.340 4.548 4.285 4.857 . 0 0 "[ . 1 . 2]" 1
453 1 24 ARG QD 1 27 ARG QB 4.280 . 4.280 4.339 4.173 4.419 0.139 5 0 "[ . 1 . 2]" 1
454 1 24 ARG QD 1 27 ARG QG 3.820 . 3.820 2.529 2.246 3.537 . 0 0 "[ . 1 . 2]" 1
455 1 24 ARG QD 1 27 ARG HE 3.500 . 3.500 2.933 1.853 3.537 0.037 9 0 "[ . 1 . 2]" 1
456 1 25 ARG H 1 25 ARG QG 3.810 . 3.810 3.856 3.806 3.875 0.065 16 0 "[ . 1 . 2]" 1
457 1 25 ARG HA 1 25 ARG QG 3.390 . 3.390 2.441 2.297 2.594 . 0 0 "[ . 1 . 2]" 1
458 1 25 ARG QB 1 25 ARG QG 1.970 . 1.970 2.026 1.973 2.050 0.080 19 0 "[ . 1 . 2]" 1
459 1 25 ARG QB 1 25 ARG HE 4.880 . 4.880 2.250 1.885 3.816 . 0 0 "[ . 1 . 2]" 1
460 1 25 ARG QB 1 26 ASP H 2.910 . 2.910 2.156 2.065 2.279 . 0 0 "[ . 1 . 2]" 1
461 1 25 ARG HE 1 26 ASP QB 5.340 . 5.340 4.140 3.785 5.412 0.072 10 0 "[ . 1 . 2]" 1
462 1 26 ASP H 1 26 ASP QB 2.840 . 2.840 2.430 2.328 2.533 . 0 0 "[ . 1 . 2]" 1
463 1 26 ASP H 1 27 ARG QG 4.730 . 4.730 4.273 3.973 4.779 0.049 19 0 "[ . 1 . 2]" 1
464 1 26 ASP QB 1 27 ARG H 3.410 . 3.410 3.004 2.872 3.134 . 0 0 "[ . 1 . 2]" 1
465 1 26 ASP QB 1 28 TRP H 3.560 . 3.560 2.383 2.178 2.601 . 0 0 "[ . 1 . 2]" 1
466 1 26 ASP QB 1 28 TRP HD1 4.180 . 4.180 3.058 2.716 3.357 . 0 0 "[ . 1 . 2]" 1
467 1 26 ASP QB 1 28 TRP HE3 4.800 . 4.800 4.158 3.933 4.343 . 0 0 "[ . 1 . 2]" 1
468 1 26 ASP QB 1 28 TRP HE1 4.380 . 4.380 2.936 2.840 3.041 . 0 0 "[ . 1 . 2]" 1
469 1 26 ASP QB 1 28 TRP HZ3 5.340 . 5.340 4.841 4.616 5.165 . 0 0 "[ . 1 . 2]" 1
470 1 26 ASP QB 1 28 TRP HZ2 4.830 . 4.830 3.677 3.286 4.030 . 0 0 "[ . 1 . 2]" 1
471 1 27 ARG H 1 27 ARG QB 3.240 . 3.240 3.207 2.942 3.289 0.049 14 0 "[ . 1 . 2]" 1
472 1 27 ARG H 1 27 ARG QG 3.420 . 3.420 2.630 2.457 2.884 . 0 0 "[ . 1 . 2]" 1
473 1 27 ARG HA 1 27 ARG QB 2.620 . 2.620 2.298 2.237 2.451 . 0 0 "[ . 1 . 2]" 1
474 1 27 ARG HA 1 27 ARG QG 3.340 . 3.340 2.350 2.150 2.816 . 0 0 "[ . 1 . 2]" 1
475 1 27 ARG QB 1 27 ARG HE 4.120 . 4.120 3.000 1.947 4.005 . 0 0 "[ . 1 . 2]" 1
476 1 27 ARG QG 1 28 TRP H 4.880 . 4.880 4.521 4.410 4.697 . 0 0 "[ . 1 . 2]" 1
477 1 28 TRP HA 1 29 CYS QB 4.410 . 4.410 4.053 3.901 4.162 . 0 0 "[ . 1 . 2]" 1
478 1 28 TRP QB 1 28 TRP HE3 3.190 . 3.190 2.236 2.059 2.395 . 0 0 "[ . 1 . 2]" 1
479 1 28 TRP QB 1 29 CYS H 3.170 . 3.170 2.148 2.098 2.205 . 0 0 "[ . 1 . 2]" 1
480 1 28 TRP HD1 1 29 CYS QB 5.340 . 5.340 4.715 4.328 5.274 . 0 0 "[ . 1 . 2]" 1
481 1 28 TRP HD1 1 30 LYS QB 4.360 . 4.360 2.349 2.133 2.871 . 0 0 "[ . 1 . 2]" 1
482 1 28 TRP HD1 1 30 LYS QG 3.910 . 3.910 3.639 3.361 3.969 0.059 10 0 "[ . 1 . 2]" 1
483 1 28 TRP HD1 1 30 LYS QD 5.340 . 5.340 3.902 2.771 4.437 . 0 0 "[ . 1 . 2]" 1
484 1 28 TRP HE1 1 30 LYS QB 5.340 . 5.340 3.152 2.730 3.870 . 0 0 "[ . 1 . 2]" 1
485 1 28 TRP HE1 1 30 LYS QG 4.410 . 4.410 2.779 2.302 3.487 . 0 0 "[ . 1 . 2]" 1
486 1 28 TRP HE1 1 30 LYS QD 5.340 . 5.340 3.224 1.519 4.241 . 0 0 "[ . 1 . 2]" 1
487 1 28 TRP HZ2 1 30 LYS QG 5.340 . 5.340 4.981 4.566 5.458 0.118 10 0 "[ . 1 . 2]" 1
488 1 29 CYS H 1 29 CYS QB 2.650 . 2.650 2.232 2.168 2.278 . 0 0 "[ . 1 . 2]" 1
489 1 30 LYS H 1 30 LYS QG 3.820 . 3.820 3.886 3.866 3.910 0.090 16 0 "[ . 1 . 2]" 1
490 1 30 LYS H 1 30 LYS QD 5.340 . 5.340 4.303 4.064 4.797 . 0 0 "[ . 1 . 2]" 1
491 1 30 LYS HA 1 31 TYR QB 4.410 . 4.410 4.088 3.950 4.236 . 0 0 "[ . 1 . 2]" 1
492 1 30 LYS QB 1 30 LYS QD 2.790 . 2.790 2.110 2.033 2.304 . 0 0 "[ . 1 . 2]" 1
493 1 30 LYS QG 1 31 TYR H 4.790 . 4.790 2.548 2.067 3.066 . 0 0 "[ . 1 . 2]" 1
494 1 31 TYR H 1 31 TYR QB 2.560 . 2.560 2.202 2.119 2.280 . 0 0 "[ . 1 . 2]" 1
495 1 31 TYR QB 1 32 TYR QD 6.200 . 6.200 6.277 6.237 6.344 0.144 9 0 "[ . 1 . 2]" 1
496 1 31 TYR QE 1 33 LEU QB 6.620 . 6.620 5.230 3.219 6.490 . 0 0 "[ . 1 . 2]" 1
497 1 32 TYR H 1 32 TYR QB 2.640 . 2.640 2.254 2.079 2.326 . 0 0 "[ . 1 . 2]" 1
498 1 32 TYR HA 1 32 TYR QB 2.630 . 2.630 2.332 2.254 2.387 . 0 0 "[ . 1 . 2]" 1
499 1 32 TYR QB 1 33 LEU QD 6.180 . 6.180 4.910 4.214 5.702 . 0 0 "[ . 1 . 2]" 1
500 1 33 LEU H 1 33 LEU QB 3.020 . 3.020 2.417 2.202 2.515 . 0 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 6
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 2.852
_Distance_constraint_stats_list.Viol_max 0.059
_Distance_constraint_stats_list.Viol_rms 0.0061
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0143
_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 19 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.143 0.059 15 0 "[ . 1 . 2]"
1 30 LYS 0.143 0.059 15 0 "[ . 1 . 2]"
1 32 TYR 0.000 0.000 . 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 21 THR H 1 30 LYS O 2.000 . 2.000 1.871 1.778 1.960 . 0 0 "[ . 1 . 2]" 2
2 1 21 THR N 1 30 LYS O 3.000 . 3.000 2.798 2.705 2.874 . 0 0 "[ . 1 . 2]" 2
3 1 21 THR O 1 30 LYS H 2.000 . 2.000 1.974 1.812 2.059 0.059 15 0 "[ . 1 . 2]" 2
4 1 21 THR O 1 30 LYS N 3.000 . 3.000 2.802 2.710 2.876 . 0 0 "[ . 1 . 2]" 2
5 1 19 ASN O 1 32 TYR H 2.000 . 2.000 1.766 1.704 1.854 . 0 0 "[ . 1 . 2]" 2
6 1 19 ASN O 1 32 TYR N 3.000 . 3.000 2.725 2.652 2.810 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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