NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602827 |
2n2r   |
25609 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n2r
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 665
_Distance_constraint_stats_list.Viol_count 615
_Distance_constraint_stats_list.Viol_total 401.736
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0093
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0327
_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 GLN 0.035 0.035 3 0 "[ . 1 . 2]"
1 2 LYS 0.128 0.035 3 0 "[ . 1 . 2]"
1 3 LEU 0.998 0.074 17 0 "[ . 1 . 2]"
1 4 CYS 0.889 0.074 17 0 "[ . 1 . 2]"
1 5 GLN 0.773 0.091 19 0 "[ . 1 . 2]"
1 6 ARG 1.248 0.092 14 0 "[ . 1 . 2]"
1 7 PRO 0.118 0.056 12 0 "[ . 1 . 2]"
1 8 SER 0.782 0.113 19 0 "[ . 1 . 2]"
1 9 GLY 0.004 0.004 4 0 "[ . 1 . 2]"
1 10 THR 1.269 0.113 19 0 "[ . 1 . 2]"
1 11 TRP 2.274 0.105 20 0 "[ . 1 . 2]"
1 12 SER 0.011 0.011 5 0 "[ . 1 . 2]"
1 13 GLY 0.013 0.013 8 0 "[ . 1 . 2]"
1 14 VAL 0.252 0.060 19 0 "[ . 1 . 2]"
1 15 CYS 0.008 0.004 4 0 "[ . 1 . 2]"
1 16 GLY 0.070 0.029 12 0 "[ . 1 . 2]"
1 17 ASN 0.297 0.060 15 0 "[ . 1 . 2]"
1 18 ASN 0.021 0.014 15 0 "[ . 1 . 2]"
1 19 ASN 0.021 0.014 15 0 "[ . 1 . 2]"
1 20 ALA 0.685 0.066 7 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LYS 1.733 0.088 12 0 "[ . 1 . 2]"
1 23 ASN 2.322 0.123 16 0 "[ . 1 . 2]"
1 24 GLN 0.636 0.075 13 0 "[ . 1 . 2]"
1 25 CYS 3.241 0.130 20 0 "[ . 1 . 2]"
1 26 ILE 2.941 0.130 20 0 "[ . 1 . 2]"
1 27 ARG 1.084 0.114 10 0 "[ . 1 . 2]"
1 28 LEU 2.418 0.097 14 0 "[ . 1 . 2]"
1 29 GLU 1.035 0.075 15 0 "[ . 1 . 2]"
1 30 LYS 0.119 0.031 9 0 "[ . 1 . 2]"
1 31 ALA 0.301 0.055 12 0 "[ . 1 . 2]"
1 32 ARG 0.326 0.063 17 0 "[ . 1 . 2]"
1 33 HIS 0.730 0.070 12 0 "[ . 1 . 2]"
1 34 GLY 0.131 0.035 12 0 "[ . 1 . 2]"
1 35 SER 0.134 0.070 12 0 "[ . 1 . 2]"
1 36 CYS 0.022 0.022 13 0 "[ . 1 . 2]"
1 37 ASN 0.306 0.077 7 0 "[ . 1 . 2]"
1 38 TYR 0.778 0.098 12 0 "[ . 1 . 2]"
1 39 VAL 0.772 0.086 7 0 "[ . 1 . 2]"
1 40 PHE 1.147 0.098 12 0 "[ . 1 . 2]"
1 41 PRO 0.313 0.081 18 0 "[ . 1 . 2]"
1 42 ALA 0.045 0.018 10 0 "[ . 1 . 2]"
1 43 HIS 0.686 0.077 7 0 "[ . 1 . 2]"
1 44 LYS 0.922 0.105 20 0 "[ . 1 . 2]"
1 45 CYS 0.162 0.069 11 0 "[ . 1 . 2]"
1 46 ILE 1.463 0.083 13 0 "[ . 1 . 2]"
1 47 CYS 0.144 0.028 4 0 "[ . 1 . 2]"
1 48 TYR 0.799 0.091 19 0 "[ . 1 . 2]"
1 49 PHE 1.360 0.092 14 0 "[ . 1 . 2]"
1 50 PRO 0.568 0.056 7 0 "[ . 1 . 2]"
1 51 CYS 0.341 0.051 7 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 4 CYS HA 1 5 GLN H 2.305 . 2.810 2.162 2.068 2.266 . 0 0 "[ . 1 . 2]" 1
2 1 4 CYS H 1 5 GLN H 3.230 . 4.660 4.416 4.296 4.566 . 0 0 "[ . 1 . 2]" 1
3 1 5 GLN HA 1 6 ARG H 2.355 . 2.910 2.146 2.077 2.265 . 0 0 "[ . 1 . 2]" 1
4 1 5 GLN H 1 6 ARG H 3.500 . 5.200 4.507 4.418 4.572 . 0 0 "[ . 1 . 2]" 1
5 1 37 ASN H 1 46 ILE H 3.590 . 5.380 3.220 2.626 3.609 . 0 0 "[ . 1 . 2]" 1
6 1 6 ARG HE 1 6 ARG HG2 2.940 . 4.080 2.942 2.215 3.605 . 0 0 "[ . 1 . 2]" 1
7 1 6 ARG HE 1 6 ARG HG3 2.940 . 4.080 2.673 2.350 3.650 . 0 0 "[ . 1 . 2]" 1
8 1 10 THR HA 1 10 THR HB 2.390 . 2.980 2.471 2.351 2.604 . 0 0 "[ . 1 . 2]" 1
9 1 23 ASN HA 1 26 ILE H 3.015 . 4.230 3.549 3.377 3.694 . 0 0 "[ . 1 . 2]" 1
10 1 10 THR H 1 10 THR MG 2.690 . 3.580 2.165 1.901 2.600 . 0 0 "[ . 1 . 2]" 1
11 1 9 GLY H 1 10 THR H 2.750 . 3.700 2.548 2.085 3.156 . 0 0 "[ . 1 . 2]" 1
12 1 10 THR MG 1 11 TRP H 3.260 . 4.720 2.750 2.047 3.919 . 0 0 "[ . 1 . 2]" 1
13 1 11 TRP H 1 11 TRP HB2 2.650 . 3.500 2.914 2.680 3.106 . 0 0 "[ . 1 . 2]" 1
14 1 11 TRP HA 1 11 TRP HD1 3.150 . 4.500 3.190 2.787 3.490 . 0 0 "[ . 1 . 2]" 1
15 1 11 TRP HB3 1 11 TRP HE3 2.995 . 4.190 2.402 2.318 2.587 . 0 0 "[ . 1 . 2]" 1
16 1 11 TRP HB2 1 11 TRP HE3 2.995 . 4.190 3.941 3.689 4.123 . 0 0 "[ . 1 . 2]" 1
17 1 11 TRP H 1 11 TRP HE3 3.185 . 4.570 4.109 3.560 4.505 . 0 0 "[ . 1 . 2]" 1
18 1 11 TRP HA 1 12 SER H 2.385 . 2.970 2.145 2.010 2.262 . 0 0 "[ . 1 . 2]" 1
19 1 11 TRP H 1 12 SER H 3.275 . 4.750 4.538 4.245 4.656 . 0 0 "[ . 1 . 2]" 1
20 1 12 SER HB2 1 13 GLY H 3.490 . 5.180 4.322 3.363 4.643 . 0 0 "[ . 1 . 2]" 1
21 1 12 SER HB3 1 13 GLY H 3.490 . 5.180 4.140 3.485 4.473 . 0 0 "[ . 1 . 2]" 1
22 1 12 SER HA 1 13 GLY H 2.415 . 3.030 2.191 2.139 2.281 . 0 0 "[ . 1 . 2]" 1
23 1 12 SER H 1 13 GLY H 3.340 . 4.880 3.794 3.384 4.408 . 0 0 "[ . 1 . 2]" 1
24 1 13 GLY H 1 14 VAL H 3.335 . 4.870 4.144 2.655 4.526 . 0 0 "[ . 1 . 2]" 1
25 1 14 VAL H 1 15 CYS H 3.235 . 4.670 4.460 3.988 4.611 . 0 0 "[ . 1 . 2]" 1
26 1 14 VAL MG1 1 15 CYS H 3.030 . 4.260 3.153 2.231 3.889 . 0 0 "[ . 1 . 2]" 1
27 1 14 VAL MG2 1 15 CYS H 3.030 . 4.260 3.049 1.805 4.223 . 0 0 "[ . 1 . 2]" 1
28 1 14 VAL HB 1 15 CYS H 3.105 . 4.410 3.586 2.173 4.400 . 0 0 "[ . 1 . 2]" 1
29 1 15 CYS HA 1 16 GLY H 2.485 . 3.170 2.158 2.066 2.261 . 0 0 "[ . 1 . 2]" 1
30 1 16 GLY H 1 17 ASN H 2.630 . 3.460 2.470 1.943 2.901 . 0 0 "[ . 1 . 2]" 1
31 1 17 ASN HA 1 18 ASN H 2.410 . 3.020 2.117 2.043 2.191 . 0 0 "[ . 1 . 2]" 1
32 1 17 ASN H 1 18 ASN H 3.390 . 4.980 4.182 3.933 4.331 . 0 0 "[ . 1 . 2]" 1
33 1 18 ASN H 1 18 ASN HB3 2.880 . 3.960 3.618 3.559 3.662 . 0 0 "[ . 1 . 2]" 1
34 1 18 ASN H 1 19 ASN H 2.795 . 3.790 2.757 2.575 2.974 . 0 0 "[ . 1 . 2]" 1
35 1 18 ASN HB2 1 19 ASN H 2.945 . 4.090 2.422 2.154 2.645 . 0 0 "[ . 1 . 2]" 1
36 1 18 ASN HB3 1 19 ASN H 2.945 . 4.090 3.432 3.161 3.613 . 0 0 "[ . 1 . 2]" 1
37 1 17 ASN HB3 1 20 ALA H 2.850 . 3.900 2.694 2.177 3.100 . 0 0 "[ . 1 . 2]" 1
38 1 19 ASN H 1 20 ALA H 2.620 . 3.440 2.583 2.428 2.689 . 0 0 "[ . 1 . 2]" 1
39 1 20 ALA H 1 21 CYS H 2.700 . 3.600 2.633 2.324 2.870 . 0 0 "[ . 1 . 2]" 1
40 1 21 CYS HB3 1 22 LYS H 3.295 . 4.790 4.164 3.961 4.379 . 0 0 "[ . 1 . 2]" 1
41 1 21 CYS HB2 1 22 LYS H 3.295 . 4.790 3.893 3.715 4.120 . 0 0 "[ . 1 . 2]" 1
42 1 21 CYS H 1 22 LYS H 2.700 . 3.600 2.515 2.411 2.642 . 0 0 "[ . 1 . 2]" 1
43 1 22 LYS HB3 1 23 ASN H 2.465 . 3.130 2.138 1.994 2.301 . 0 0 "[ . 1 . 2]" 1
44 1 23 ASN HB2 1 23 ASN HD22 2.905 . 4.010 3.833 3.706 4.003 . 0 0 "[ . 1 . 2]" 1
45 1 23 ASN H 1 24 GLN H 2.975 . 4.150 2.659 2.600 2.771 . 0 0 "[ . 1 . 2]" 1
46 1 23 ASN HB3 1 24 GLN H 2.935 . 4.070 2.545 2.322 2.771 . 0 0 "[ . 1 . 2]" 1
47 1 25 CYS HB2 1 26 ILE H 2.635 . 3.470 2.331 2.197 2.456 . 0 0 "[ . 1 . 2]" 1
48 1 25 CYS HB3 1 26 ILE H 2.785 . 3.770 3.384 3.262 3.517 . 0 0 "[ . 1 . 2]" 1
49 1 26 ILE H 1 27 ARG H 2.710 . 3.620 2.721 2.660 2.792 . 0 0 "[ . 1 . 2]" 1
50 1 26 ILE HB 1 27 ARG H 2.615 . 3.430 2.736 2.565 2.853 . 0 0 "[ . 1 . 2]" 1
51 1 26 ILE H 1 26 ILE HG13 2.545 . 3.290 1.948 1.880 2.028 . 0 0 "[ . 1 . 2]" 1
52 1 26 ILE MG 1 27 ARG H 2.940 . 4.080 3.532 3.364 3.696 . 0 0 "[ . 1 . 2]" 1
53 1 26 ILE MD 1 27 ARG H 3.170 . 4.540 4.486 4.314 4.568 0.028 10 0 "[ . 1 . 2]" 1
54 1 27 ARG HB2 1 28 LEU H 3.000 . 4.200 3.283 2.842 4.211 0.011 10 0 "[ . 1 . 2]" 1
55 1 27 ARG HB3 1 28 LEU H 3.000 . 4.200 3.974 3.021 4.205 0.005 14 0 "[ . 1 . 2]" 1
56 1 27 ARG H 1 28 LEU H 2.850 . 3.900 2.537 2.378 2.676 . 0 0 "[ . 1 . 2]" 1
57 1 28 LEU H 1 29 GLU H 2.530 . 3.260 2.404 2.239 2.556 . 0 0 "[ . 1 . 2]" 1
58 1 29 GLU H 1 29 GLU HG3 2.915 . 4.030 3.187 2.882 3.807 . 0 0 "[ . 1 . 2]" 1
59 1 29 GLU H 1 30 LYS H 2.510 . 3.220 2.040 1.891 2.163 . 0 0 "[ . 1 . 2]" 1
60 1 30 LYS HA 1 31 ALA H 2.655 . 3.510 2.438 2.233 2.750 . 0 0 "[ . 1 . 2]" 1
61 1 30 LYS H 1 31 ALA H 2.655 . 3.510 2.689 2.491 2.847 . 0 0 "[ . 1 . 2]" 1
62 1 31 ALA MB 1 32 ARG H 2.525 . 3.250 2.176 2.060 2.441 . 0 0 "[ . 1 . 2]" 1
63 1 32 ARG HB2 1 33 HIS H 2.895 . 3.990 3.709 2.811 4.011 0.021 5 0 "[ . 1 . 2]" 1
64 1 32 ARG HB3 1 33 HIS H 2.895 . 3.990 3.088 2.602 3.942 . 0 0 "[ . 1 . 2]" 1
65 1 32 ARG H 1 33 HIS H 2.490 . 3.180 2.099 1.970 2.253 . 0 0 "[ . 1 . 2]" 1
66 1 34 GLY HA2 1 35 SER H 2.575 . 3.350 2.265 2.198 2.344 . 0 0 "[ . 1 . 2]" 1
67 1 35 SER HA 1 36 CYS H 2.395 . 2.990 2.383 2.221 2.676 . 0 0 "[ . 1 . 2]" 1
68 1 36 CYS HA 1 37 ASN H 2.470 . 3.140 2.105 1.989 2.209 . 0 0 "[ . 1 . 2]" 1
69 1 37 ASN H 1 44 LYS H 3.090 . 4.380 3.453 2.929 4.433 0.053 11 0 "[ . 1 . 2]" 1
70 1 38 TYR HA 1 38 TYR QE 3.275 . 4.750 4.593 4.406 4.715 . 0 0 "[ . 1 . 2]" 1
71 1 38 TYR HA 1 38 TYR QD 2.555 . 3.310 2.828 2.414 3.154 . 0 0 "[ . 1 . 2]" 1
72 1 38 TYR HA 1 39 VAL H 2.480 . 3.160 2.157 1.994 2.668 . 0 0 "[ . 1 . 2]" 1
73 1 38 TYR H 1 39 VAL H 3.250 . 4.700 4.260 3.961 4.544 . 0 0 "[ . 1 . 2]" 1
74 1 39 VAL HA 1 40 PHE H 2.305 . 2.810 2.547 2.262 2.837 0.027 6 0 "[ . 1 . 2]" 1
75 1 39 VAL HB 1 40 PHE H 3.135 . 4.470 2.360 1.776 3.811 0.024 6 0 "[ . 1 . 2]" 1
76 1 39 VAL MG1 1 40 PHE H 3.240 . 4.680 3.620 2.843 3.844 . 0 0 "[ . 1 . 2]" 1
77 1 39 VAL MG2 1 40 PHE H 3.240 . 4.680 3.136 1.783 3.804 0.017 7 0 "[ . 1 . 2]" 1
78 1 39 VAL H 1 40 PHE H 3.170 . 4.540 4.291 4.099 4.470 . 0 0 "[ . 1 . 2]" 1
79 1 40 PHE HA 1 40 PHE QD 2.680 . 3.560 2.792 2.581 2.983 . 0 0 "[ . 1 . 2]" 1
80 1 40 PHE HA 1 41 PRO HA 2.375 . 2.950 1.975 1.788 2.385 0.012 2 0 "[ . 1 . 2]" 1
81 1 42 ALA HA 1 43 HIS H 2.485 . 3.170 2.352 2.142 2.684 . 0 0 "[ . 1 . 2]" 1
82 1 42 ALA MB 1 43 HIS H 2.705 . 3.610 2.655 1.963 3.628 0.018 7 0 "[ . 1 . 2]" 1
83 1 42 ALA H 1 43 HIS H 3.095 . 4.390 4.122 3.484 4.408 0.018 10 0 "[ . 1 . 2]" 1
84 1 43 HIS HA 1 43 HIS HD2 2.815 . 3.830 3.131 2.724 3.349 . 0 0 "[ . 1 . 2]" 1
85 1 43 HIS HA 1 44 LYS H 2.345 . 2.890 2.127 2.047 2.313 . 0 0 "[ . 1 . 2]" 1
86 1 43 HIS HB2 1 44 LYS H 3.180 . 4.560 4.191 3.592 4.382 . 0 0 "[ . 1 . 2]" 1
87 1 43 HIS HB3 1 44 LYS H 3.180 . 4.560 3.243 2.280 3.708 . 0 0 "[ . 1 . 2]" 1
88 1 43 HIS H 1 44 LYS H 3.300 . 4.800 4.438 4.248 4.556 . 0 0 "[ . 1 . 2]" 1
89 1 44 LYS HA 1 45 CYS H 2.425 . 3.050 2.427 2.229 3.115 0.065 11 0 "[ . 1 . 2]" 1
90 1 44 LYS HB3 1 45 CYS H 2.630 . 3.460 2.659 1.731 3.080 0.069 11 0 "[ . 1 . 2]" 1
91 1 45 CYS HA 1 46 ILE H 2.475 . 3.150 2.067 2.013 2.132 . 0 0 "[ . 1 . 2]" 1
92 1 45 CYS H 1 46 ILE H 3.310 . 4.820 4.313 4.080 4.447 . 0 0 "[ . 1 . 2]" 1
93 1 46 ILE HA 1 46 ILE MD 2.530 . 3.260 2.214 2.089 2.334 . 0 0 "[ . 1 . 2]" 1
94 1 46 ILE H 1 46 ILE MD 3.120 . 4.440 3.495 3.355 3.747 . 0 0 "[ . 1 . 2]" 1
95 1 46 ILE MG 1 47 CYS H 2.670 . 3.540 2.521 2.387 2.735 . 0 0 "[ . 1 . 2]" 1
96 1 46 ILE MD 1 47 CYS H 2.960 . 4.120 3.925 3.740 4.120 . 5 0 "[ . 1 . 2]" 1
97 1 47 CYS HA 1 48 TYR H 2.475 . 3.150 2.266 2.175 2.408 . 0 0 "[ . 1 . 2]" 1
98 1 47 CYS HB3 1 48 TYR H 2.770 . 3.740 2.897 2.601 3.174 . 0 0 "[ . 1 . 2]" 1
99 1 48 TYR H 1 48 TYR QD 2.665 . 3.530 2.856 2.583 3.083 . 0 0 "[ . 1 . 2]" 1
100 1 48 TYR HA 1 49 PHE H 2.350 . 2.900 2.089 2.007 2.159 . 0 0 "[ . 1 . 2]" 1
101 1 48 TYR HB2 1 49 PHE H 3.185 . 4.570 4.192 3.955 4.358 . 0 0 "[ . 1 . 2]" 1
102 1 49 PHE HA 1 50 PRO HD2 2.565 . 3.330 2.768 2.559 2.984 . 0 0 "[ . 1 . 2]" 1
103 1 49 PHE HA 1 50 PRO HD3 2.525 . 3.250 2.143 2.026 2.320 . 0 0 "[ . 1 . 2]" 1
104 1 50 PRO HA 1 51 CYS H 2.290 . 2.780 2.141 2.091 2.231 . 0 0 "[ . 1 . 2]" 1
105 1 3 LEU HB3 1 4 CYS H 2.780 . 3.760 3.465 2.967 3.763 0.003 17 0 "[ . 1 . 2]" 1
106 1 3 LEU HB2 1 4 CYS H 3.020 . 4.240 4.246 3.946 4.314 0.074 17 0 "[ . 1 . 2]" 1
107 1 3 LEU HG 1 4 CYS H 3.640 . 5.480 5.125 5.030 5.395 . 0 0 "[ . 1 . 2]" 1
108 1 3 LEU HA 1 4 CYS H 2.320 . 2.840 2.055 2.009 2.148 . 0 0 "[ . 1 . 2]" 1
109 1 2 LYS HA 1 3 LEU H 2.270 . 2.740 2.396 2.070 2.745 0.005 1 0 "[ . 1 . 2]" 1
110 1 1 GLN HA 1 2 LYS H 2.425 . 3.050 2.303 2.088 3.050 . 0 0 "[ . 1 . 2]" 1
111 1 33 HIS HB3 1 34 GLY H 3.065 . 4.330 3.476 3.302 3.620 . 0 0 "[ . 1 . 2]" 1
112 1 33 HIS HB2 1 34 GLY H 3.065 . 4.330 3.861 3.796 3.942 . 0 0 "[ . 1 . 2]" 1
113 1 33 HIS HA 1 34 GLY H 2.555 . 3.310 2.552 2.486 2.643 . 0 0 "[ . 1 . 2]" 1
114 1 34 GLY H 1 35 SER H 3.360 . 4.920 4.096 4.043 4.202 . 0 0 "[ . 1 . 2]" 1
115 1 3 LEU H 1 3 LEU HG 3.015 . 4.230 2.971 2.499 4.286 0.056 12 0 "[ . 1 . 2]" 1
116 1 8 SER HA 1 9 GLY H 2.550 . 3.300 2.227 1.950 2.389 . 0 0 "[ . 1 . 2]" 1
117 1 11 TRP H 1 24 GLN HE21 3.565 . 5.330 4.310 3.576 5.378 0.048 13 0 "[ . 1 . 2]" 1
118 1 11 TRP H 1 11 TRP HD1 3.605 . 5.410 5.268 5.082 5.411 0.001 15 0 "[ . 1 . 2]" 1
119 1 11 TRP HD1 1 13 GLY H 3.635 . 5.470 4.550 3.472 5.483 0.013 8 0 "[ . 1 . 2]" 1
120 1 14 VAL HA 1 15 CYS H 2.410 . 3.020 2.363 2.079 2.571 . 0 0 "[ . 1 . 2]" 1
121 1 18 ASN H 1 18 ASN HD21 3.420 . 5.040 3.703 2.251 4.709 . 0 0 "[ . 1 . 2]" 1
122 1 18 ASN H 1 18 ASN HD22 3.420 . 5.040 4.168 3.439 4.725 . 0 0 "[ . 1 . 2]" 1
123 1 22 LYS HD2 1 23 ASN H 3.650 . 5.500 4.921 3.955 5.550 0.050 11 0 "[ . 1 . 2]" 1
124 1 22 LYS HD3 1 23 ASN H 3.650 . 5.500 5.234 4.945 5.450 . 0 0 "[ . 1 . 2]" 1
125 1 22 LYS HD2 1 33 HIS HE1 3.250 . 4.700 4.103 3.116 4.752 0.052 13 0 "[ . 1 . 2]" 1
126 1 22 LYS HD3 1 33 HIS HE1 3.250 . 4.700 3.235 2.686 3.590 . 0 0 "[ . 1 . 2]" 1
127 1 22 LYS HA 1 34 GLY H 3.020 . 4.240 3.254 2.636 3.826 . 0 0 "[ . 1 . 2]" 1
128 1 22 LYS HG2 1 34 GLY H 3.010 . 4.220 3.682 3.386 4.047 . 0 0 "[ . 1 . 2]" 1
129 1 22 LYS HG3 1 34 GLY H 3.010 . 4.220 2.010 1.865 2.321 . 0 0 "[ . 1 . 2]" 1
130 1 22 LYS HB2 1 34 GLY H 2.810 . 3.820 3.332 2.824 3.854 0.034 10 0 "[ . 1 . 2]" 1
131 1 22 LYS HD2 1 34 GLY H 3.650 . 5.500 4.055 3.234 4.995 . 0 0 "[ . 1 . 2]" 1
132 1 22 LYS HD3 1 34 GLY H 3.650 . 5.500 3.394 2.596 4.206 . 0 0 "[ . 1 . 2]" 1
133 1 24 GLN H 1 25 CYS H 2.525 . 3.250 2.762 2.660 2.854 . 0 0 "[ . 1 . 2]" 1
134 1 29 GLU H 1 29 GLU HG2 2.915 . 4.030 2.160 1.894 2.512 . 0 0 "[ . 1 . 2]" 1
135 1 29 GLU H 1 31 ALA H 3.220 . 4.640 3.859 3.526 4.131 . 0 0 "[ . 1 . 2]" 1
136 1 33 HIS HE1 1 34 GLY H 3.300 . 4.800 4.261 3.851 4.735 . 0 0 "[ . 1 . 2]" 1
137 1 33 HIS HD2 1 34 GLY H 3.225 . 4.650 3.102 2.672 3.525 . 0 0 "[ . 1 . 2]" 1
138 1 33 HIS HD2 1 48 TYR QD 3.080 . 4.360 2.691 2.210 3.877 . 0 0 "[ . 1 . 2]" 1
139 1 35 SER H 1 36 CYS H 3.400 . 5.000 4.323 4.211 4.425 . 0 0 "[ . 1 . 2]" 1
140 1 38 TYR H 1 38 TYR QD 3.185 . 4.570 4.260 4.184 4.348 . 0 0 "[ . 1 . 2]" 1
141 1 44 LYS H 1 45 CYS H 3.450 . 5.100 4.415 3.995 4.585 . 0 0 "[ . 1 . 2]" 1
142 1 47 CYS H 1 48 TYR H 3.530 . 5.260 4.521 4.475 4.579 . 0 0 "[ . 1 . 2]" 1
143 1 48 TYR H 1 49 PHE H 3.405 . 5.010 4.281 4.203 4.409 . 0 0 "[ . 1 . 2]" 1
144 1 49 PHE H 1 49 PHE QE 3.615 . 5.430 4.874 4.648 5.084 . 0 0 "[ . 1 . 2]" 1
145 1 49 PHE H 1 49 PHE QD 2.650 . 3.500 2.729 2.489 2.933 . 0 0 "[ . 1 . 2]" 1
146 1 26 ILE HA 1 31 ALA H 2.565 . 3.330 2.072 1.796 2.457 0.004 2 0 "[ . 1 . 2]" 1
147 1 2 LYS HA 1 3 LEU MD2 3.525 . 5.250 4.223 2.487 4.566 . 0 0 "[ . 1 . 2]" 1
148 1 2 LYS HA 1 3 LEU MD1 3.525 . 5.250 5.035 4.131 5.270 0.020 13 0 "[ . 1 . 2]" 1
149 1 3 LEU H 1 3 LEU HB2 2.520 . 3.240 2.484 2.346 2.686 . 0 0 "[ . 1 . 2]" 1
150 1 3 LEU H 1 3 LEU HB3 2.935 . 4.070 3.650 3.566 3.756 . 0 0 "[ . 1 . 2]" 1
151 1 3 LEU H 1 3 LEU MD1 3.090 . 4.380 3.911 3.744 4.123 . 0 0 "[ . 1 . 2]" 1
152 1 3 LEU H 1 3 LEU MD2 3.090 . 4.380 3.529 2.404 3.921 . 0 0 "[ . 1 . 2]" 1
153 1 20 ALA HA 1 23 ASN HB3 2.810 . 3.820 2.952 2.547 3.251 . 0 0 "[ . 1 . 2]" 1
154 1 2 LYS HA 1 3 LEU HG 3.650 . 5.500 4.003 3.534 5.525 0.025 12 0 "[ . 1 . 2]" 1
155 1 2 LYS HA 1 3 LEU HA 3.405 . 5.010 4.334 4.240 4.465 . 0 0 "[ . 1 . 2]" 1
156 1 3 LEU HA 1 3 LEU HG 2.985 . 4.170 3.195 3.067 3.752 . 0 0 "[ . 1 . 2]" 1
157 1 3 LEU HA 1 3 LEU MD1 3.125 . 4.450 3.675 2.093 3.906 . 0 0 "[ . 1 . 2]" 1
158 1 3 LEU HA 1 3 LEU MD2 3.125 . 4.450 2.155 1.986 3.043 . 0 0 "[ . 1 . 2]" 1
159 1 3 LEU HB2 1 3 LEU MD1 2.915 . 4.030 2.436 2.302 3.228 . 0 0 "[ . 1 . 2]" 1
160 1 3 LEU HB3 1 3 LEU MD1 2.630 . 3.460 2.367 2.321 2.432 . 0 0 "[ . 1 . 2]" 1
161 1 3 LEU HB3 1 3 LEU MD2 2.630 . 3.460 2.483 2.356 3.224 . 0 0 "[ . 1 . 2]" 1
162 1 4 CYS H 1 48 TYR HB3 3.300 . 4.800 4.073 3.701 4.524 . 0 0 "[ . 1 . 2]" 1
163 1 4 CYS H 1 49 PHE HB2 3.535 . 5.270 3.930 3.631 4.278 . 0 0 "[ . 1 . 2]" 1
164 1 4 CYS H 1 51 CYS HB3 3.650 . 5.500 5.257 4.829 5.535 0.035 2 0 "[ . 1 . 2]" 1
165 1 4 CYS H 1 51 CYS HB2 3.650 . 5.500 3.968 3.115 4.798 . 0 0 "[ . 1 . 2]" 1
166 1 4 CYS H 1 50 PRO HA 3.185 . 4.570 3.739 3.421 3.968 . 0 0 "[ . 1 . 2]" 1
167 1 4 CYS H 1 48 TYR HA 3.260 . 4.720 4.341 4.062 4.563 . 0 0 "[ . 1 . 2]" 1
168 1 4 CYS H 1 48 TYR QD 3.570 . 5.340 4.190 3.743 4.889 . 0 0 "[ . 1 . 2]" 1
169 1 4 CYS H 1 49 PHE QD 3.650 . 5.500 5.262 4.967 5.486 . 0 0 "[ . 1 . 2]" 1
170 1 4 CYS H 1 49 PHE H 2.800 . 3.800 3.049 2.814 3.325 . 0 0 "[ . 1 . 2]" 1
171 1 3 LEU H 1 4 CYS H 3.405 . 5.010 4.199 4.035 4.357 . 0 0 "[ . 1 . 2]" 1
172 1 4 CYS H 1 51 CYS H 3.145 . 4.490 3.525 3.121 4.169 . 0 0 "[ . 1 . 2]" 1
173 1 5 GLN H 1 48 TYR QD 3.340 . 4.880 3.982 3.570 4.569 . 0 0 "[ . 1 . 2]" 1
174 1 5 GLN HA 1 46 ILE MG 2.835 . 3.870 2.958 2.715 3.212 . 0 0 "[ . 1 . 2]" 1
175 1 6 ARG H 1 46 ILE MD 3.650 . 5.500 4.890 4.424 5.102 . 0 0 "[ . 1 . 2]" 1
176 1 37 ASN H 1 46 ILE MD 3.650 . 5.500 4.258 3.980 4.752 . 0 0 "[ . 1 . 2]" 1
177 1 6 ARG H 1 46 ILE MG 2.650 . 3.500 2.175 2.013 2.264 . 0 0 "[ . 1 . 2]" 1
178 1 6 ARG H 1 6 ARG HB3 2.965 . 4.130 2.725 2.537 2.959 . 0 0 "[ . 1 . 2]" 1
179 1 6 ARG H 1 46 ILE HB 3.415 . 5.030 4.575 4.379 4.777 . 0 0 "[ . 1 . 2]" 1
180 1 5 GLN HG2 1 6 ARG H 3.650 . 5.500 4.956 4.161 5.185 . 0 0 "[ . 1 . 2]" 1
181 1 5 GLN HG3 1 6 ARG H 3.650 . 5.500 4.481 3.919 5.140 . 0 0 "[ . 1 . 2]" 1
182 1 6 ARG H 1 6 ARG HB2 2.965 . 4.130 3.169 3.010 3.321 . 0 0 "[ . 1 . 2]" 1
183 1 6 ARG H 1 47 CYS HB2 3.245 . 4.690 3.759 3.329 4.000 . 0 0 "[ . 1 . 2]" 1
184 1 6 ARG H 1 7 PRO HD2 3.530 . 5.260 5.011 4.698 5.121 . 0 0 "[ . 1 . 2]" 1
185 1 6 ARG H 1 7 PRO HD3 3.530 . 5.260 4.054 3.742 4.526 . 0 0 "[ . 1 . 2]" 1
186 1 6 ARG H 1 46 ILE HA 3.410 . 5.020 4.650 4.412 4.800 . 0 0 "[ . 1 . 2]" 1
187 1 6 ARG H 1 48 TYR HA 3.020 . 4.240 3.341 3.195 3.532 . 0 0 "[ . 1 . 2]" 1
188 1 6 ARG H 1 48 TYR QD 3.595 . 5.390 4.752 4.616 5.004 . 0 0 "[ . 1 . 2]" 1
189 1 6 ARG H 1 49 PHE QE 3.650 . 5.500 4.548 4.074 5.135 . 0 0 "[ . 1 . 2]" 1
190 1 5 GLN HE21 1 6 ARG H 3.525 . 5.250 5.130 4.585 5.297 0.047 19 0 "[ . 1 . 2]" 1
191 1 6 ARG H 1 49 PHE QD 3.170 . 4.540 3.880 3.452 4.254 . 0 0 "[ . 1 . 2]" 1
192 1 6 ARG H 1 47 CYS H 2.895 . 3.990 3.275 3.076 3.384 . 0 0 "[ . 1 . 2]" 1
193 1 9 GLY H 1 10 THR MG 3.330 . 4.860 3.897 3.106 4.675 . 0 0 "[ . 1 . 2]" 1
194 1 8 SER HA 1 10 THR H 3.125 . 4.450 4.199 3.809 4.563 0.113 19 0 "[ . 1 . 2]" 1
195 1 26 ILE H 1 28 LEU H 3.405 . 5.010 4.107 4.003 4.278 . 0 0 "[ . 1 . 2]" 1
196 1 11 TRP H 1 11 TRP HB3 2.650 . 3.500 2.298 2.164 2.522 . 0 0 "[ . 1 . 2]" 1
197 1 11 TRP H 1 24 GLN HE22 3.565 . 5.330 4.464 2.882 5.214 . 0 0 "[ . 1 . 2]" 1
198 1 11 TRP HD1 1 45 CYS HB2 3.140 . 4.480 3.096 2.251 4.154 . 0 0 "[ . 1 . 2]" 1
199 1 11 TRP HD1 1 45 CYS HB3 3.140 . 4.480 3.215 2.260 4.165 . 0 0 "[ . 1 . 2]" 1
200 1 11 TRP HA 1 12 SER HA 3.215 . 4.630 4.373 4.261 4.460 . 0 0 "[ . 1 . 2]" 1
201 1 14 VAL H 1 14 VAL MG1 2.875 . 3.950 2.885 2.070 3.888 . 0 0 "[ . 1 . 2]" 1
202 1 14 VAL H 1 14 VAL MG2 2.875 . 3.950 2.900 2.015 3.957 0.007 14 0 "[ . 1 . 2]" 1
203 1 14 VAL H 1 14 VAL HB 2.745 . 3.690 2.962 2.496 3.750 0.060 19 0 "[ . 1 . 2]" 1
204 1 28 LEU H 1 30 LYS H 3.120 . 4.440 2.881 2.743 2.982 . 0 0 "[ . 1 . 2]" 1
205 1 14 VAL HA 1 14 VAL MG1 2.680 . 3.560 2.737 2.346 3.249 . 0 0 "[ . 1 . 2]" 1
206 1 14 VAL HA 1 14 VAL MG2 2.680 . 3.560 2.605 2.322 3.237 . 0 0 "[ . 1 . 2]" 1
207 1 32 ARG H 1 49 PHE HA 2.980 . 4.160 2.537 2.311 3.017 . 0 0 "[ . 1 . 2]" 1
208 1 43 HIS HA 1 44 LYS HB2 3.450 . 5.100 4.516 4.287 4.828 . 0 0 "[ . 1 . 2]" 1
209 1 31 ALA MB 1 49 PHE HA 3.170 . 4.540 3.381 2.949 3.937 . 0 0 "[ . 1 . 2]" 1
210 1 17 ASN HD21 1 20 ALA MB 3.110 . 4.420 3.150 2.816 3.717 . 0 0 "[ . 1 . 2]" 1
211 1 17 ASN HD22 1 20 ALA MB 3.110 . 4.420 4.320 3.809 4.480 0.060 15 0 "[ . 1 . 2]" 1
212 1 18 ASN H 1 18 ASN HB2 2.880 . 3.960 2.537 2.370 2.677 . 0 0 "[ . 1 . 2]" 1
213 1 18 ASN H 1 19 ASN HA 3.630 . 5.460 5.341 5.198 5.474 0.014 15 0 "[ . 1 . 2]" 1
214 1 18 ASN H 1 20 ALA H 3.580 . 5.360 4.041 3.747 4.175 . 0 0 "[ . 1 . 2]" 1
215 1 38 TYR HA 1 39 VAL MG1 3.395 . 4.990 3.891 3.169 4.208 . 0 0 "[ . 1 . 2]" 1
216 1 38 TYR HA 1 39 VAL MG2 3.395 . 4.990 3.721 3.407 5.076 0.086 7 0 "[ . 1 . 2]" 1
217 1 19 ASN H 1 20 ALA MB 3.240 . 4.680 4.285 4.113 4.381 . 0 0 "[ . 1 . 2]" 1
218 1 17 ASN HA 1 19 ASN H 3.235 . 4.670 4.068 3.709 4.524 . 0 0 "[ . 1 . 2]" 1
219 1 19 ASN H 1 19 ASN HD21 3.510 . 5.220 4.330 3.677 4.754 . 0 0 "[ . 1 . 2]" 1
220 1 20 ALA H 1 20 ALA MB 2.435 . 3.070 2.269 2.232 2.362 . 0 0 "[ . 1 . 2]" 1
221 1 20 ALA H 1 22 LYS HB2 3.650 . 5.500 5.190 4.947 5.505 0.005 14 0 "[ . 1 . 2]" 1
222 1 20 ALA H 1 22 LYS HB3 3.650 . 5.500 4.644 4.325 4.858 . 0 0 "[ . 1 . 2]" 1
223 1 17 ASN HB2 1 20 ALA H 2.850 . 3.900 3.127 2.614 3.954 0.054 2 0 "[ . 1 . 2]" 1
224 1 21 CYS H 1 22 LYS HB2 3.640 . 5.480 4.760 4.530 4.975 . 0 0 "[ . 1 . 2]" 1
225 1 21 CYS H 1 22 LYS HB3 3.650 . 5.500 4.616 4.490 4.727 . 0 0 "[ . 1 . 2]" 1
226 1 21 CYS H 1 21 CYS HB3 2.800 . 3.800 2.781 2.542 3.009 . 0 0 "[ . 1 . 2]" 1
227 1 21 CYS H 1 21 CYS HB2 2.800 . 3.800 3.632 3.558 3.676 . 0 0 "[ . 1 . 2]" 1
228 1 51 CYS H 1 51 CYS HB2 2.950 . 4.100 2.573 2.378 2.691 . 0 0 "[ . 1 . 2]" 1
229 1 22 LYS H 1 22 LYS HB2 2.470 . 3.140 2.436 2.292 2.537 . 0 0 "[ . 1 . 2]" 1
230 1 22 LYS H 1 22 LYS HB3 2.570 . 3.340 2.528 2.408 2.612 . 0 0 "[ . 1 . 2]" 1
231 1 20 ALA H 1 22 LYS H 3.650 . 5.500 3.822 3.576 3.967 . 0 0 "[ . 1 . 2]" 1
232 1 22 LYS HA 1 25 CYS HB3 3.435 . 5.070 4.824 4.664 4.993 . 0 0 "[ . 1 . 2]" 1
233 1 23 ASN H 1 26 ILE MD 3.495 . 5.190 3.703 3.560 3.855 . 0 0 "[ . 1 . 2]" 1
234 1 23 ASN H 1 23 ASN HB2 2.505 . 3.210 2.427 2.267 2.687 . 0 0 "[ . 1 . 2]" 1
235 1 23 ASN H 1 23 ASN HB3 2.705 . 3.610 2.375 2.304 2.490 . 0 0 "[ . 1 . 2]" 1
236 1 20 ALA HA 1 23 ASN H 2.985 . 4.170 3.689 3.265 3.970 . 0 0 "[ . 1 . 2]" 1
237 1 23 ASN H 1 23 ASN HD22 3.650 . 5.500 5.590 5.541 5.623 0.123 16 0 "[ . 1 . 2]" 1
238 1 21 CYS H 1 23 ASN H 3.410 . 5.020 4.300 4.120 4.414 . 0 0 "[ . 1 . 2]" 1
239 1 23 ASN H 1 23 ASN HD21 3.280 . 4.760 4.420 4.242 4.549 . 0 0 "[ . 1 . 2]" 1
240 1 23 ASN H 1 25 CYS H 3.640 . 5.480 4.193 4.095 4.308 . 0 0 "[ . 1 . 2]" 1
241 1 23 ASN HA 1 23 ASN HD21 3.515 . 5.230 4.284 4.014 4.466 . 0 0 "[ . 1 . 2]" 1
242 1 20 ALA HA 1 23 ASN HD21 3.130 . 4.460 3.870 3.327 4.227 . 0 0 "[ . 1 . 2]" 1
243 1 23 ASN HA 1 23 ASN HD22 3.465 . 5.130 4.616 4.434 4.735 . 0 0 "[ . 1 . 2]" 1
244 1 20 ALA HA 1 23 ASN HD22 3.650 . 5.500 5.460 5.032 5.566 0.066 7 0 "[ . 1 . 2]" 1
245 1 23 ASN HA 1 24 GLN HA 3.390 . 4.980 4.823 4.761 4.878 . 0 0 "[ . 1 . 2]" 1
246 1 22 LYS HA 1 23 ASN HA 3.440 . 5.080 4.837 4.788 4.893 . 0 0 "[ . 1 . 2]" 1
247 1 23 ASN HA 1 26 ILE HB 2.750 . 3.700 2.547 2.293 2.715 . 0 0 "[ . 1 . 2]" 1
248 1 23 ASN HA 1 26 ILE HG13 3.330 . 4.860 3.729 3.534 3.975 . 0 0 "[ . 1 . 2]" 1
249 1 23 ASN HA 1 26 ILE MG 3.150 . 4.500 3.856 3.603 4.018 . 0 0 "[ . 1 . 2]" 1
250 1 23 ASN HA 1 26 ILE MD 2.695 . 3.590 2.204 1.999 2.475 . 0 0 "[ . 1 . 2]" 1
251 1 20 ALA HA 1 24 GLN H 3.360 . 4.920 4.131 3.939 4.286 . 0 0 "[ . 1 . 2]" 1
252 1 24 GLN HA 1 24 GLN HG2 2.750 . 3.700 2.977 2.487 3.244 . 0 0 "[ . 1 . 2]" 1
253 1 24 GLN HA 1 24 GLN HG3 2.750 . 3.700 2.693 2.505 3.694 . 0 0 "[ . 1 . 2]" 1
254 1 46 ILE H 1 46 ILE HB 2.635 . 3.470 2.635 2.406 2.760 . 0 0 "[ . 1 . 2]" 1
255 1 25 CYS H 1 26 ILE MD 3.135 . 4.470 4.583 4.557 4.600 0.130 20 0 "[ . 1 . 2]" 1
256 1 25 CYS H 1 25 CYS HB2 2.565 . 3.330 2.463 2.389 2.551 . 0 0 "[ . 1 . 2]" 1
257 1 22 LYS HA 1 25 CYS H 3.175 . 4.550 3.609 3.494 3.755 . 0 0 "[ . 1 . 2]" 1
258 1 23 ASN HA 1 25 CYS H 3.570 . 5.340 4.345 4.210 4.512 . 0 0 "[ . 1 . 2]" 1
259 1 25 CYS HA 1 31 ALA MB 3.300 . 4.800 3.893 3.730 4.155 . 0 0 "[ . 1 . 2]" 1
260 1 26 ILE H 1 26 ILE MG 2.785 . 3.770 3.724 3.702 3.745 . 0 0 "[ . 1 . 2]" 1
261 1 26 ILE H 1 26 ILE MD 2.500 . 3.200 3.176 3.139 3.204 0.004 6 0 "[ . 1 . 2]" 1
262 1 26 ILE H 1 26 ILE HB 2.465 . 3.130 2.465 2.391 2.517 . 0 0 "[ . 1 . 2]" 1
263 1 25 CYS HB3 1 26 ILE HA 3.245 . 4.690 4.294 4.155 4.417 . 0 0 "[ . 1 . 2]" 1
264 1 26 ILE HA 1 26 ILE HG13 2.895 . 3.990 2.806 2.750 2.880 . 0 0 "[ . 1 . 2]" 1
265 1 26 ILE HA 1 26 ILE MG 2.520 . 3.240 2.434 2.382 2.488 . 0 0 "[ . 1 . 2]" 1
266 1 26 ILE HA 1 26 ILE HG12 2.500 . 3.200 2.636 2.600 2.671 . 0 0 "[ . 1 . 2]" 1
267 1 26 ILE HG13 1 27 ARG H 3.220 . 4.640 4.246 4.142 4.367 . 0 0 "[ . 1 . 2]" 1
268 1 27 ARG H 1 27 ARG HB2 2.805 . 3.810 2.450 2.356 2.714 . 0 0 "[ . 1 . 2]" 1
269 1 27 ARG H 1 27 ARG HB3 2.805 . 3.810 3.562 2.298 3.677 . 0 0 "[ . 1 . 2]" 1
270 1 23 ASN HA 1 27 ARG H 3.190 . 4.580 4.050 3.836 4.234 . 0 0 "[ . 1 . 2]" 1
271 1 27 ARG H 1 29 GLU H 3.425 . 5.050 4.598 4.430 4.724 . 0 0 "[ . 1 . 2]" 1
272 1 27 ARG HA 1 27 ARG HD3 3.110 . 4.420 3.232 2.019 4.262 . 0 0 "[ . 1 . 2]" 1
273 1 27 ARG HA 1 27 ARG HG2 2.825 . 3.850 3.019 2.358 3.795 . 0 0 "[ . 1 . 2]" 1
274 1 27 ARG HA 1 27 ARG HG3 2.825 . 3.850 3.583 2.776 3.839 . 0 0 "[ . 1 . 2]" 1
275 1 26 ILE MG 1 27 ARG HA 2.885 . 3.970 3.518 3.366 3.698 . 0 0 "[ . 1 . 2]" 1
276 1 28 LEU H 1 31 ALA MB 3.650 . 5.500 5.377 5.116 5.518 0.018 15 0 "[ . 1 . 2]" 1
277 1 31 ALA MB 1 47 CYS H 3.650 . 5.500 5.125 4.945 5.299 . 0 0 "[ . 1 . 2]" 1
278 1 28 LEU H 1 28 LEU HG 3.090 . 4.380 4.038 2.842 4.455 0.075 17 0 "[ . 1 . 2]" 1
279 1 25 CYS HB3 1 28 LEU H 3.515 . 5.230 5.204 5.011 5.283 0.053 20 0 "[ . 1 . 2]" 1
280 1 47 CYS H 1 47 CYS HB2 2.735 . 3.670 2.482 2.429 2.542 . 0 0 "[ . 1 . 2]" 1
281 1 7 PRO HA 1 47 CYS H 2.925 . 4.050 3.359 2.862 4.062 0.012 20 0 "[ . 1 . 2]" 1
282 1 47 CYS H 1 48 TYR QD 3.615 . 5.430 5.062 4.605 5.443 0.013 6 0 "[ . 1 . 2]" 1
283 1 28 LEU HA 1 28 LEU MD1 2.985 . 4.170 2.517 1.939 3.844 . 0 0 "[ . 1 . 2]" 1
284 1 28 LEU HA 1 28 LEU MD2 2.985 . 4.170 2.561 1.990 3.691 . 0 0 "[ . 1 . 2]" 1
285 1 25 CYS HA 1 29 GLU H 2.745 . 3.690 3.208 3.057 3.449 . 0 0 "[ . 1 . 2]" 1
286 1 27 ARG HA 1 29 GLU H 3.620 . 5.440 5.412 5.242 5.493 0.053 5 0 "[ . 1 . 2]" 1
287 1 10 THR MG 1 29 GLU HA 3.395 . 4.990 4.731 3.836 5.065 0.075 15 0 "[ . 1 . 2]" 1
288 1 31 ALA H 1 31 ALA MB 2.470 . 3.140 2.251 2.226 2.278 . 0 0 "[ . 1 . 2]" 1
289 1 30 LYS HB2 1 31 ALA H 3.515 . 5.230 4.377 4.203 4.475 . 0 0 "[ . 1 . 2]" 1
290 1 30 LYS HB3 1 31 ALA H 3.515 . 5.230 4.302 4.202 4.444 . 0 0 "[ . 1 . 2]" 1
291 1 31 ALA H 1 47 CYS HB3 3.380 . 4.960 4.736 4.511 4.887 . 0 0 "[ . 1 . 2]" 1
292 1 32 ARG H 1 50 PRO HD3 3.130 . 4.460 3.210 2.678 3.798 . 0 0 "[ . 1 . 2]" 1
293 1 32 ARG H 1 49 PHE QD 3.430 . 5.060 4.199 3.807 4.599 . 0 0 "[ . 1 . 2]" 1
294 1 31 ALA HA 1 32 ARG HA 3.425 . 5.050 4.344 4.216 4.416 . 0 0 "[ . 1 . 2]" 1
295 1 32 ARG HA 1 32 ARG HD2 2.915 . 4.030 2.955 1.983 3.840 . 0 0 "[ . 1 . 2]" 1
296 1 32 ARG HA 1 32 ARG HD3 2.915 . 4.030 2.830 2.022 3.971 . 0 0 "[ . 1 . 2]" 1
297 1 26 ILE HG12 1 32 ARG HA 3.215 . 4.630 3.268 2.808 3.795 . 0 0 "[ . 1 . 2]" 1
298 1 31 ALA MB 1 32 ARG HA 3.385 . 4.970 4.134 4.056 4.255 . 0 0 "[ . 1 . 2]" 1
299 1 31 ALA MB 1 33 HIS H 2.535 . 3.270 2.606 2.437 2.711 . 0 0 "[ . 1 . 2]" 1
300 1 26 ILE HG13 1 33 HIS H 3.425 . 5.050 4.404 4.067 4.596 . 0 0 "[ . 1 . 2]" 1
301 1 33 HIS H 1 48 TYR HB3 3.220 . 4.640 4.142 3.850 4.505 . 0 0 "[ . 1 . 2]" 1
302 1 33 HIS H 1 48 TYR HB2 2.815 . 3.830 3.038 2.679 3.232 . 0 0 "[ . 1 . 2]" 1
303 1 33 HIS H 1 33 HIS HB3 2.945 . 4.090 2.893 2.768 3.002 . 0 0 "[ . 1 . 2]" 1
304 1 33 HIS H 1 33 HIS HB2 2.945 . 4.090 3.294 3.155 3.393 . 0 0 "[ . 1 . 2]" 1
305 1 33 HIS H 1 50 PRO HD3 3.650 . 5.500 4.947 4.481 5.503 0.003 7 0 "[ . 1 . 2]" 1
306 1 31 ALA HA 1 33 HIS H 3.135 . 4.470 4.295 4.126 4.399 . 0 0 "[ . 1 . 2]" 1
307 1 33 HIS H 1 47 CYS HA 3.425 . 5.050 4.951 4.681 5.078 0.028 4 0 "[ . 1 . 2]" 1
308 1 33 HIS H 1 34 GLY HA2 3.630 . 5.460 4.729 4.465 4.857 . 0 0 "[ . 1 . 2]" 1
309 1 33 HIS H 1 48 TYR HA 3.650 . 5.500 4.787 4.677 4.902 . 0 0 "[ . 1 . 2]" 1
310 1 33 HIS H 1 48 TYR QD 3.385 . 4.970 4.584 3.997 4.974 0.004 9 0 "[ . 1 . 2]" 1
311 1 33 HIS H 1 48 TYR H 2.890 . 3.980 3.034 2.756 3.219 . 0 0 "[ . 1 . 2]" 1
312 1 26 ILE HG13 1 33 HIS HA 3.100 . 4.400 3.945 3.468 4.266 . 0 0 "[ . 1 . 2]" 1
313 1 22 LYS HG2 1 33 HIS HA 3.185 . 4.570 3.313 2.934 4.032 . 0 0 "[ . 1 . 2]" 1
314 1 22 LYS HG3 1 33 HIS HA 3.185 . 4.570 2.505 2.002 3.477 . 0 0 "[ . 1 . 2]" 1
315 1 26 ILE MD 1 33 HIS HA 2.610 . 3.420 2.653 2.243 3.036 . 0 0 "[ . 1 . 2]" 1
316 1 33 HIS HA 1 33 HIS HE1 3.635 . 5.470 5.052 4.874 5.296 . 0 0 "[ . 1 . 2]" 1
317 1 26 ILE MD 1 34 GLY H 3.150 . 4.500 4.225 3.597 4.512 0.012 2 0 "[ . 1 . 2]" 1
318 1 22 LYS HA 1 34 GLY HA2 2.930 . 4.060 3.714 3.546 3.889 . 0 0 "[ . 1 . 2]" 1
319 1 22 LYS HA 1 34 GLY HA3 2.635 . 3.470 2.035 1.923 2.214 . 0 0 "[ . 1 . 2]" 1
320 1 35 SER H 1 46 ILE MG 3.540 . 5.280 4.845 4.586 5.072 . 0 0 "[ . 1 . 2]" 1
321 1 35 SER H 1 46 ILE HB 3.180 . 4.560 4.000 3.596 4.301 . 0 0 "[ . 1 . 2]" 1
322 1 22 LYS HA 1 35 SER H 3.480 . 5.160 4.640 4.331 5.162 0.002 20 0 "[ . 1 . 2]" 1
323 1 35 SER H 1 45 CYS HA 3.455 . 5.110 3.890 3.532 4.380 . 0 0 "[ . 1 . 2]" 1
324 1 35 SER H 1 47 CYS HA 3.165 . 4.530 3.710 3.398 3.856 . 0 0 "[ . 1 . 2]" 1
325 1 35 SER H 1 46 ILE H 2.895 . 3.990 2.850 2.606 3.197 . 0 0 "[ . 1 . 2]" 1
326 1 49 PHE HB2 1 50 PRO HD2 2.990 . 4.180 3.831 3.697 4.021 . 0 0 "[ . 1 . 2]" 1
327 1 35 SER HA 1 36 CYS HA 3.315 . 4.830 4.312 4.213 4.428 . 0 0 "[ . 1 . 2]" 1
328 1 8 SER H 1 9 GLY H 3.565 . 5.330 4.336 3.741 4.596 . 0 0 "[ . 1 . 2]" 1
329 1 9 GLY H 1 11 TRP H 3.420 . 5.040 3.848 2.699 5.044 0.004 4 0 "[ . 1 . 2]" 1
330 1 7 PRO HB2 1 8 SER H 2.985 . 4.170 3.224 1.883 4.169 . 0 0 "[ . 1 . 2]" 1
331 1 7 PRO HB3 1 8 SER H 2.985 . 4.170 3.806 3.275 4.226 0.056 12 0 "[ . 1 . 2]" 1
332 1 26 ILE HB 1 31 ALA H 3.530 . 5.260 4.945 4.679 5.286 0.026 7 0 "[ . 1 . 2]" 1
333 1 19 ASN H 1 19 ASN HD22 3.510 . 5.220 4.526 3.991 4.960 . 0 0 "[ . 1 . 2]" 1
334 1 38 TYR H 1 38 TYR HB3 2.680 . 3.560 2.609 2.444 2.797 . 0 0 "[ . 1 . 2]" 1
335 1 38 TYR H 1 38 TYR HB2 2.680 . 3.560 2.720 2.468 2.957 . 0 0 "[ . 1 . 2]" 1
336 1 43 HIS HD2 1 44 LYS H 3.395 . 4.990 4.561 3.822 5.066 0.076 11 0 "[ . 1 . 2]" 1
337 1 39 VAL H 1 39 VAL MG1 3.235 . 4.670 2.900 2.210 3.100 . 0 0 "[ . 1 . 2]" 1
338 1 39 VAL H 1 39 VAL MG2 3.235 . 4.670 2.214 1.977 3.877 . 0 0 "[ . 1 . 2]" 1
339 1 39 VAL H 1 39 VAL HB 2.775 . 3.750 3.702 2.768 3.783 0.033 16 0 "[ . 1 . 2]" 1
340 1 38 TYR HB3 1 39 VAL H 3.335 . 4.870 4.052 2.917 4.450 . 0 0 "[ . 1 . 2]" 1
341 1 38 TYR HB2 1 39 VAL H 3.335 . 4.870 4.224 3.670 4.446 . 0 0 "[ . 1 . 2]" 1
342 1 39 VAL H 1 43 HIS HA 3.425 . 5.050 3.312 2.530 4.704 . 0 0 "[ . 1 . 2]" 1
343 1 38 TYR QD 1 39 VAL H 3.150 . 4.500 3.520 2.074 4.131 . 0 0 "[ . 1 . 2]" 1
344 1 39 VAL H 1 43 HIS HD2 3.530 . 5.260 4.815 3.945 5.283 0.023 9 0 "[ . 1 . 2]" 1
345 1 39 VAL H 1 42 ALA H 3.650 . 5.500 4.222 3.438 5.386 . 0 0 "[ . 1 . 2]" 1
346 1 39 VAL H 1 43 HIS H 3.650 . 5.500 4.734 2.560 5.568 0.068 13 0 "[ . 1 . 2]" 1
347 1 40 PHE H 1 40 PHE QD 3.065 . 4.330 4.189 4.092 4.242 . 0 0 "[ . 1 . 2]" 1
348 1 38 TYR QE 1 40 PHE H 3.650 . 5.500 5.310 4.423 5.585 0.085 7 0 "[ . 1 . 2]" 1
349 1 38 TYR QD 1 40 PHE H 3.565 . 5.330 5.226 4.662 5.428 0.098 12 0 "[ . 1 . 2]" 1
350 1 40 PHE HB2 1 41 PRO HA 2.955 . 4.110 3.746 3.563 3.864 . 0 0 "[ . 1 . 2]" 1
351 1 40 PHE HB3 1 41 PRO HA 2.955 . 4.110 4.027 3.717 4.191 0.081 18 0 "[ . 1 . 2]" 1
352 1 40 PHE HA 1 42 ALA H 2.865 . 3.930 3.296 2.750 3.922 . 0 0 "[ . 1 . 2]" 1
353 1 43 HIS H 1 43 HIS HB3 2.940 . 4.080 3.610 3.572 3.716 . 0 0 "[ . 1 . 2]" 1
354 1 43 HIS H 1 43 HIS HB2 2.940 . 4.080 2.467 2.374 2.650 . 0 0 "[ . 1 . 2]" 1
355 1 44 LYS HA 1 44 LYS HG2 3.015 . 4.230 2.909 2.513 3.801 . 0 0 "[ . 1 . 2]" 1
356 1 44 LYS HA 1 44 LYS HG3 3.015 . 4.230 3.249 2.482 3.924 . 0 0 "[ . 1 . 2]" 1
357 1 44 LYS H 1 44 LYS HB2 2.670 . 3.540 2.606 2.516 2.701 . 0 0 "[ . 1 . 2]" 1
358 1 44 LYS H 1 44 LYS HD2 3.650 . 5.500 4.527 3.054 5.188 . 0 0 "[ . 1 . 2]" 1
359 1 44 LYS H 1 44 LYS HD3 3.650 . 5.500 4.533 3.164 5.367 . 0 0 "[ . 1 . 2]" 1
360 1 44 LYS H 1 44 LYS HB3 2.890 . 3.980 3.719 3.637 3.780 . 0 0 "[ . 1 . 2]" 1
361 1 11 TRP HD1 1 45 CYS H 3.370 . 4.940 3.440 2.892 3.793 . 0 0 "[ . 1 . 2]" 1
362 1 46 ILE MD 1 46 ILE MG 2.490 . 3.180 2.012 1.924 2.066 . 0 0 "[ . 1 . 2]" 1
363 1 46 ILE HB 1 46 ILE MD 2.905 . 4.010 3.257 3.244 3.267 . 0 0 "[ . 1 . 2]" 1
364 1 46 ILE HA 1 46 ILE MG 2.625 . 3.450 2.331 2.228 2.468 . 0 0 "[ . 1 . 2]" 1
365 1 46 ILE H 1 46 ILE MG 2.975 . 4.150 3.818 3.733 3.854 . 0 0 "[ . 1 . 2]" 1
366 1 25 CYS H 1 26 ILE HA 3.650 . 5.500 5.214 5.173 5.260 . 0 0 "[ . 1 . 2]" 1
367 1 36 CYS HA 1 46 ILE H 3.015 . 4.230 3.422 2.780 3.916 . 0 0 "[ . 1 . 2]" 1
368 1 46 ILE H 1 47 CYS H 3.650 . 5.500 4.392 4.301 4.536 . 0 0 "[ . 1 . 2]" 1
369 1 31 ALA MB 1 47 CYS HA 2.925 . 4.050 3.640 3.389 3.848 . 0 0 "[ . 1 . 2]" 1
370 1 25 CYS HB2 1 47 CYS HA 3.490 . 5.180 3.968 3.663 4.276 . 0 0 "[ . 1 . 2]" 1
371 1 46 ILE HA 1 47 CYS HA 3.330 . 4.860 4.338 4.291 4.381 . 0 0 "[ . 1 . 2]" 1
372 1 5 GLN HB2 1 48 TYR HA 3.650 . 5.500 4.731 4.125 5.516 0.016 16 0 "[ . 1 . 2]" 1
373 1 5 GLN HB3 1 48 TYR HA 3.650 . 5.500 4.314 3.551 4.934 . 0 0 "[ . 1 . 2]" 1
374 1 31 ALA MB 1 48 TYR H 2.720 . 3.640 2.681 2.277 2.904 . 0 0 "[ . 1 . 2]" 1
375 1 48 TYR H 1 48 TYR HB2 2.695 . 3.590 2.522 2.405 2.670 . 0 0 "[ . 1 . 2]" 1
376 1 47 CYS HA 1 48 TYR QD 2.805 . 3.810 3.298 2.997 3.536 . 0 0 "[ . 1 . 2]" 1
377 1 34 GLY HA2 1 48 TYR QD 2.530 . 3.260 2.051 1.918 2.220 . 0 0 "[ . 1 . 2]" 1
378 1 3 LEU HB3 1 49 PHE H 3.130 . 4.460 4.175 3.396 4.460 0.000 2 0 "[ . 1 . 2]" 1
379 1 49 PHE H 1 49 PHE HB2 2.560 . 3.320 2.428 2.302 2.562 . 0 0 "[ . 1 . 2]" 1
380 1 49 PHE H 1 49 PHE HB3 2.835 . 3.870 3.634 3.552 3.710 . 0 0 "[ . 1 . 2]" 1
381 1 4 CYS HB2 1 49 PHE H 3.650 . 5.500 3.658 2.708 4.750 . 0 0 "[ . 1 . 2]" 1
382 1 4 CYS HB3 1 49 PHE H 3.650 . 5.500 4.698 4.096 5.256 . 0 0 "[ . 1 . 2]" 1
383 1 3 LEU HA 1 49 PHE H 3.170 . 4.540 4.162 3.750 4.514 . 0 0 "[ . 1 . 2]" 1
384 1 48 TYR QD 1 49 PHE H 3.420 . 5.040 4.141 3.854 4.435 . 0 0 "[ . 1 . 2]" 1
385 1 48 TYR HA 1 49 PHE QD 2.835 . 3.870 3.461 3.211 3.826 . 0 0 "[ . 1 . 2]" 1
386 1 49 PHE HA 1 49 PHE QE 3.350 . 4.900 4.597 4.506 4.713 . 0 0 "[ . 1 . 2]" 1
387 1 49 PHE H 1 50 PRO HD2 3.390 . 4.980 5.006 4.948 5.036 0.056 7 0 "[ . 1 . 2]" 1
388 1 49 PHE H 1 50 PRO HD3 3.435 . 5.070 4.844 4.713 5.004 . 0 0 "[ . 1 . 2]" 1
389 1 51 CYS H 1 51 CYS HB3 2.950 . 4.100 3.701 3.600 3.788 . 0 0 "[ . 1 . 2]" 1
390 1 3 LEU HA 1 51 CYS H 2.770 . 3.740 3.250 2.548 3.583 . 0 0 "[ . 1 . 2]" 1
391 1 30 LYS H 1 30 LYS HA 2.325 . 2.850 2.209 2.161 2.266 . 0 0 "[ . 1 . 2]" 1
392 1 19 ASN HA 1 22 LYS HB3 2.560 . 3.320 2.443 2.101 2.852 . 0 0 "[ . 1 . 2]" 1
393 1 22 LYS H 1 23 ASN HB2 3.650 . 5.500 5.159 4.958 5.383 . 0 0 "[ . 1 . 2]" 1
394 1 22 LYS H 1 25 CYS HB2 3.650 . 5.500 5.529 5.509 5.561 0.061 14 0 "[ . 1 . 2]" 1
395 1 4 CYS H 1 49 PHE HB3 3.650 . 5.500 4.807 4.472 5.193 . 0 0 "[ . 1 . 2]" 1
396 1 4 CYS H 1 5 GLN HA 3.650 . 5.500 4.974 4.746 5.258 . 0 0 "[ . 1 . 2]" 1
397 1 4 CYS H 1 51 CYS HA 3.650 . 5.500 5.341 4.246 5.551 0.051 7 0 "[ . 1 . 2]" 1
398 1 5 GLN H 1 48 TYR HA 3.510 . 5.220 4.612 4.356 4.833 . 0 0 "[ . 1 . 2]" 1
399 1 5 GLN HA 1 48 TYR HA 2.660 . 3.520 2.399 2.117 2.584 . 0 0 "[ . 1 . 2]" 1
400 1 7 PRO HA 1 46 ILE MD 2.535 . 3.270 2.499 1.984 3.015 . 0 0 "[ . 1 . 2]" 1
401 1 7 PRO HA 1 46 ILE MG 3.025 . 4.250 2.465 2.001 2.903 . 0 0 "[ . 1 . 2]" 1
402 1 10 THR HA 1 10 THR MG 2.545 . 3.290 2.887 2.222 3.255 . 0 0 "[ . 1 . 2]" 1
403 1 10 THR MG 1 28 LEU HB3 2.795 . 3.790 2.871 1.899 3.558 . 0 0 "[ . 1 . 2]" 1
404 1 10 THR MG 1 29 GLU HG2 3.240 . 4.680 2.753 2.024 4.621 . 0 0 "[ . 1 . 2]" 1
405 1 10 THR MG 1 29 GLU HG3 3.240 . 4.680 3.936 3.374 4.568 . 0 0 "[ . 1 . 2]" 1
406 1 10 THR MG 1 28 LEU HB2 2.795 . 3.790 2.345 2.049 2.948 . 0 0 "[ . 1 . 2]" 1
407 1 8 SER HA 1 10 THR MG 3.650 . 5.500 5.083 4.030 5.580 0.080 16 0 "[ . 1 . 2]" 1
408 1 26 ILE HB 1 26 ILE MD 2.440 . 3.080 2.313 2.284 2.344 . 0 0 "[ . 1 . 2]" 1
409 1 26 ILE HG13 1 26 ILE MG 2.715 . 3.630 3.185 3.169 3.194 . 0 0 "[ . 1 . 2]" 1
410 1 26 ILE HB 1 30 LYS HA 3.410 . 5.020 4.886 4.710 5.028 0.008 19 0 "[ . 1 . 2]" 1
411 1 30 LYS H 1 30 LYS HG2 3.060 . 4.320 3.542 3.220 3.708 . 0 0 "[ . 1 . 2]" 1
412 1 30 LYS H 1 30 LYS HG3 3.060 . 4.320 2.938 2.600 3.255 . 0 0 "[ . 1 . 2]" 1
413 1 29 GLU H 1 30 LYS HG2 3.650 . 5.500 5.353 4.962 5.531 0.031 9 0 "[ . 1 . 2]" 1
414 1 29 GLU H 1 30 LYS HG3 3.650 . 5.500 4.455 4.095 4.796 . 0 0 "[ . 1 . 2]" 1
415 1 26 ILE HA 1 30 LYS H 3.125 . 4.450 3.385 3.156 3.604 . 0 0 "[ . 1 . 2]" 1
416 1 32 ARG HA 1 32 ARG HE 3.255 . 4.710 3.620 1.832 4.739 0.029 20 0 "[ . 1 . 2]" 1
417 1 34 GLY HA3 1 47 CYS HA 2.985 . 4.170 2.888 2.636 3.178 . 0 0 "[ . 1 . 2]" 1
418 1 34 GLY HA2 1 47 CYS HA 2.770 . 3.740 2.244 1.994 2.389 . 0 0 "[ . 1 . 2]" 1
419 1 25 CYS HB2 1 34 GLY H 3.650 . 5.500 5.122 4.500 5.535 0.035 12 0 "[ . 1 . 2]" 1
420 1 34 GLY H 1 35 SER HA 3.635 . 5.470 4.627 4.430 4.799 . 0 0 "[ . 1 . 2]" 1
421 1 40 PHE QE 1 41 PRO HA 3.010 . 4.220 3.716 3.299 4.222 0.002 2 0 "[ . 1 . 2]" 1
422 1 40 PHE QD 1 41 PRO HA 2.680 . 3.560 2.774 2.503 3.168 . 0 0 "[ . 1 . 2]" 1
423 1 47 CYS HB2 1 49 PHE QE 2.515 . 3.230 2.727 2.221 3.235 0.005 16 0 "[ . 1 . 2]" 1
424 1 49 PHE HB3 1 50 PRO HD3 2.940 . 4.080 3.298 3.026 3.548 . 0 0 "[ . 1 . 2]" 1
425 1 45 CYS HA 1 46 ILE HB 3.340 . 4.880 4.591 4.427 4.817 . 0 0 "[ . 1 . 2]" 1
426 1 28 LEU HA 1 28 LEU HG 2.815 . 3.830 3.497 2.392 3.743 . 0 0 "[ . 1 . 2]" 1
427 1 36 CYS HA 1 45 CYS HA 2.720 . 3.640 2.229 1.836 2.899 . 0 0 "[ . 1 . 2]" 1
428 1 36 CYS HA 1 37 ASN HA 3.420 . 5.040 4.387 4.334 4.464 . 0 0 "[ . 1 . 2]" 1
429 1 45 CYS H 1 46 ILE MD 3.525 . 5.250 4.075 3.923 4.405 . 0 0 "[ . 1 . 2]" 1
430 1 44 LYS HA 1 46 ILE MD 3.430 . 5.060 4.719 4.385 5.020 . 0 0 "[ . 1 . 2]" 1
431 1 37 ASN HB2 1 46 ILE MD 3.650 . 5.500 4.521 3.290 5.221 . 0 0 "[ . 1 . 2]" 1
432 1 37 ASN HB3 1 46 ILE MD 3.650 . 5.500 3.591 3.231 4.512 . 0 0 "[ . 1 . 2]" 1
433 1 46 ILE MG 1 47 CYS HB3 3.650 . 5.500 5.154 5.045 5.317 . 0 0 "[ . 1 . 2]" 1
434 1 46 ILE MG 1 47 CYS HA 3.380 . 4.960 4.152 4.039 4.271 . 0 0 "[ . 1 . 2]" 1
435 1 46 ILE MG 1 48 TYR HA 3.255 . 4.710 4.221 4.006 4.493 . 0 0 "[ . 1 . 2]" 1
436 1 25 CYS HB3 1 47 CYS HA 3.270 . 4.740 3.729 3.390 3.996 . 0 0 "[ . 1 . 2]" 1
437 1 34 GLY HA3 1 48 TYR H 3.285 . 4.770 3.793 3.447 4.312 . 0 0 "[ . 1 . 2]" 1
438 1 3 LEU HB3 1 48 TYR QD 2.770 . 3.740 2.260 1.871 3.196 . 0 0 "[ . 1 . 2]" 1
439 1 3 LEU HB2 1 48 TYR QD 2.805 . 3.810 2.945 2.435 3.620 . 0 0 "[ . 1 . 2]" 1
440 1 22 LYS HA 1 48 TYR QD 3.650 . 5.500 5.476 5.209 5.588 0.088 12 0 "[ . 1 . 2]" 1
441 1 34 GLY HA3 1 48 TYR QD 2.820 . 3.840 3.715 3.588 3.847 0.007 13 0 "[ . 1 . 2]" 1
442 1 5 GLN HA 1 48 TYR QD 3.170 . 4.540 3.255 2.856 3.645 . 0 0 "[ . 1 . 2]" 1
443 1 5 GLN HG3 1 48 TYR QE 3.650 . 5.500 4.690 2.952 5.509 0.009 20 0 "[ . 1 . 2]" 1
444 1 48 TYR HA 1 49 PHE QE 3.615 . 5.430 5.063 4.726 5.441 0.011 8 0 "[ . 1 . 2]" 1
445 1 46 ILE MG 1 48 TYR H 3.540 . 5.280 4.922 4.700 5.161 . 0 0 "[ . 1 . 2]" 1
446 1 8 SER H 1 46 ILE MG 3.360 . 4.920 4.459 3.063 4.950 0.030 11 0 "[ . 1 . 2]" 1
447 1 42 ALA H 1 42 ALA MB 2.545 . 3.290 2.723 2.555 2.819 . 0 0 "[ . 1 . 2]" 1
448 1 2 LYS H 1 2 LYS HG2 3.650 . 5.500 3.743 2.433 4.468 . 0 0 "[ . 1 . 2]" 1
449 1 2 LYS H 1 2 LYS HG3 3.650 . 5.500 3.703 2.549 4.812 . 0 0 "[ . 1 . 2]" 1
450 1 34 GLY H 1 48 TYR QD 3.285 . 4.770 3.531 2.949 4.148 . 0 0 "[ . 1 . 2]" 1
451 1 49 PHE QD 1 50 PRO HD2 2.755 . 3.710 2.853 2.554 3.157 . 0 0 "[ . 1 . 2]" 1
452 1 31 ALA HA 1 49 PHE QD 3.025 . 4.250 3.033 2.682 3.724 . 0 0 "[ . 1 . 2]" 1
453 1 49 PHE QD 1 50 PRO HD3 2.915 . 4.030 3.525 3.056 3.897 . 0 0 "[ . 1 . 2]" 1
454 1 38 TYR QE 1 40 PHE HA 3.585 . 5.370 4.242 3.398 5.080 . 0 0 "[ . 1 . 2]" 1
455 1 38 TYR QD 1 40 PHE HA 3.650 . 5.500 4.946 4.432 5.521 0.021 16 0 "[ . 1 . 2]" 1
456 1 6 ARG HB2 1 49 PHE QE 3.080 . 4.360 3.486 2.407 3.899 . 0 0 "[ . 1 . 2]" 1
457 1 17 ASN H 1 20 ALA MB 2.930 . 4.060 3.339 2.747 4.068 0.008 16 0 "[ . 1 . 2]" 1
458 1 5 GLN HE21 1 46 ILE MD 3.355 . 4.910 4.450 3.675 4.959 0.049 12 0 "[ . 1 . 2]" 1
459 1 5 GLN HE21 1 46 ILE MG 2.985 . 4.170 2.619 1.883 3.222 . 0 0 "[ . 1 . 2]" 1
460 1 31 ALA MB 1 49 PHE QE 2.750 . 3.700 3.019 2.509 3.270 . 0 0 "[ . 1 . 2]" 1
461 1 11 TRP HZ3 1 46 ILE MD 3.215 . 4.630 3.787 3.090 4.263 . 0 0 "[ . 1 . 2]" 1
462 1 11 TRP HZ3 1 46 ILE MG 3.650 . 5.500 5.500 5.195 5.583 0.083 13 0 "[ . 1 . 2]" 1
463 1 25 CYS HB2 1 26 ILE HG13 3.215 . 4.630 2.851 2.703 2.981 . 0 0 "[ . 1 . 2]" 1
464 1 3 LEU HB2 1 48 TYR HB3 2.975 . 4.150 3.570 2.644 3.805 . 0 0 "[ . 1 . 2]" 1
465 1 31 ALA MB 1 47 CYS HB3 2.470 . 3.140 2.237 2.059 2.442 . 0 0 "[ . 1 . 2]" 1
466 1 25 CYS HB3 1 31 ALA MB 2.405 . 3.010 2.034 1.856 2.362 . 0 0 "[ . 1 . 2]" 1
467 1 3 LEU HB3 1 48 TYR HB3 2.745 . 3.690 1.959 1.875 2.092 . 0 0 "[ . 1 . 2]" 1
468 1 3 LEU HB2 1 3 LEU MD2 2.915 . 4.030 3.130 2.389 3.220 . 0 0 "[ . 1 . 2]" 1
469 1 3 LEU HA 1 50 PRO HA 3.095 . 4.390 2.951 2.717 3.129 . 0 0 "[ . 1 . 2]" 1
470 1 10 THR MG 1 28 LEU HA 3.545 . 5.290 4.650 4.129 5.311 0.021 7 0 "[ . 1 . 2]" 1
471 1 27 ARG HA 1 27 ARG HD2 3.110 . 4.420 2.947 2.015 4.512 0.092 1 0 "[ . 1 . 2]" 1
472 1 11 TRP HD1 1 44 LYS HB3 3.650 . 5.500 5.229 3.833 5.605 0.105 20 0 "[ . 1 . 2]" 1
473 1 20 ALA HA 1 23 ASN HB2 3.255 . 4.710 3.882 3.244 4.271 . 0 0 "[ . 1 . 2]" 1
474 1 26 ILE HA 1 31 ALA MB 2.865 . 3.930 3.222 2.876 3.487 . 0 0 "[ . 1 . 2]" 1
475 1 30 LYS HA 1 30 LYS HD2 3.510 . 5.220 4.596 4.264 4.876 . 0 0 "[ . 1 . 2]" 1
476 1 30 LYS HA 1 30 LYS HD3 3.510 . 5.220 4.496 4.271 4.813 . 0 0 "[ . 1 . 2]" 1
477 1 31 ALA HA 1 49 PHE HA 3.190 . 4.580 3.397 2.932 4.233 . 0 0 "[ . 1 . 2]" 1
478 1 5 GLN HG2 1 48 TYR QE 3.650 . 5.500 3.758 2.119 4.809 . 0 0 "[ . 1 . 2]" 1
479 1 49 PHE HA 1 49 PHE QD 2.865 . 3.930 3.010 2.867 3.131 . 0 0 "[ . 1 . 2]" 1
480 1 6 ARG HA 1 49 PHE QE 3.620 . 5.440 5.230 4.691 5.471 0.031 7 0 "[ . 1 . 2]" 1
481 1 5 GLN HA 1 49 PHE QD 3.520 . 5.240 4.379 4.032 4.844 . 0 0 "[ . 1 . 2]" 1
482 1 49 PHE QE 1 50 PRO HD2 3.610 . 5.420 5.103 4.855 5.415 . 0 0 "[ . 1 . 2]" 1
483 1 31 ALA HA 1 49 PHE QE 2.985 . 4.170 2.939 2.583 3.664 . 0 0 "[ . 1 . 2]" 1
484 1 47 CYS HB3 1 49 PHE QE 2.925 . 4.050 3.351 2.841 3.719 . 0 0 "[ . 1 . 2]" 1
485 1 5 GLN HE21 1 37 ASN HB2 3.650 . 5.500 4.363 3.171 5.530 0.030 11 0 "[ . 1 . 2]" 1
486 1 5 GLN HE21 1 37 ASN HB3 3.650 . 5.500 4.433 3.404 5.392 . 0 0 "[ . 1 . 2]" 1
487 1 6 ARG HB3 1 49 PHE QE 3.080 . 4.360 2.364 2.041 2.705 . 0 0 "[ . 1 . 2]" 1
488 1 31 ALA MB 1 49 PHE QD 3.090 . 4.380 3.472 3.049 3.642 . 0 0 "[ . 1 . 2]" 1
489 1 11 TRP HD1 1 12 SER HA 3.515 . 5.230 4.758 4.230 5.241 0.011 5 0 "[ . 1 . 2]" 1
490 1 25 CYS HB2 1 26 ILE MD 2.970 . 4.140 4.096 3.970 4.174 0.034 18 0 "[ . 1 . 2]" 1
491 1 25 CYS HB2 1 31 ALA MB 3.080 . 4.360 2.646 2.421 3.033 . 0 0 "[ . 1 . 2]" 1
492 1 30 LYS HA 1 31 ALA MB 3.115 . 4.430 4.247 4.119 4.438 0.008 7 0 "[ . 1 . 2]" 1
493 1 1 GLN HA 1 1 GLN QG 2.740 . 3.680 2.710 2.326 3.374 . 0 0 "[ . 1 . 2]" 1
494 1 1 GLN QB 1 1 GLN QE 3.185 . 4.570 2.750 1.893 3.725 . 0 0 "[ . 1 . 2]" 1
495 1 1 GLN QB 1 2 LYS H 3.080 . 4.360 3.338 2.103 4.027 . 0 0 "[ . 1 . 2]" 1
496 1 1 GLN QG 1 2 LYS H 3.195 . 4.590 4.015 2.792 4.625 0.035 3 0 "[ . 1 . 2]" 1
497 1 2 LYS H 1 2 LYS QB 2.480 . 3.160 2.508 2.247 3.161 0.001 7 0 "[ . 1 . 2]" 1
498 1 2 LYS H 1 2 LYS QG 3.285 . 4.770 3.166 2.348 4.082 . 0 0 "[ . 1 . 2]" 1
499 1 2 LYS HA 1 2 LYS QD 3.480 . 5.160 3.623 1.922 4.314 . 0 0 "[ . 1 . 2]" 1
500 1 2 LYS HA 1 3 LEU QD 3.175 . 4.550 4.000 2.468 4.294 . 0 0 "[ . 1 . 2]" 1
501 1 2 LYS QG 1 3 LEU H 3.570 . 5.340 3.502 2.352 4.368 . 0 0 "[ . 1 . 2]" 1
502 1 3 LEU HA 1 3 LEU QD 2.435 . 3.070 2.050 1.980 2.159 . 0 0 "[ . 1 . 2]" 1
503 1 3 LEU HB2 1 3 LEU QD 2.430 . 3.060 2.297 2.253 2.334 . 0 0 "[ . 1 . 2]" 1
504 1 3 LEU QD 1 4 CYS H 2.890 . 3.980 3.532 3.390 3.690 . 0 0 "[ . 1 . 2]" 1
505 1 3 LEU QD 1 32 ARG H 3.545 . 5.290 4.247 3.926 4.663 . 0 0 "[ . 1 . 2]" 1
506 1 3 LEU QD 1 32 ARG QG 2.695 . 3.590 2.816 2.131 3.633 0.043 11 0 "[ . 1 . 2]" 1
507 1 3 LEU QD 1 33 HIS HD2 3.255 . 4.710 3.322 2.510 4.383 . 0 0 "[ . 1 . 2]" 1
508 1 3 LEU QD 1 48 TYR QD 2.975 . 4.150 3.278 3.021 3.855 . 0 0 "[ . 1 . 2]" 1
509 1 3 LEU QD 1 49 PHE H 3.330 . 4.860 4.032 3.698 4.370 . 0 0 "[ . 1 . 2]" 1
510 1 3 LEU QD 1 50 PRO HD2 3.620 . 5.440 5.014 4.580 5.446 0.006 10 0 "[ . 1 . 2]" 1
511 1 3 LEU QD 1 51 CYS H 2.910 . 4.020 3.696 2.718 4.055 0.035 13 0 "[ . 1 . 2]" 1
512 1 4 CYS H 1 4 CYS QB 2.470 . 3.140 2.544 2.329 2.938 . 0 0 "[ . 1 . 2]" 1
513 1 4 CYS H 1 51 CYS QB 3.315 . 4.830 3.842 3.079 4.460 . 0 0 "[ . 1 . 2]" 1
514 1 4 CYS HA 1 5 GLN QB 3.285 . 4.770 4.378 4.178 4.652 . 0 0 "[ . 1 . 2]" 1
515 1 4 CYS QB 1 5 GLN H 2.700 . 3.600 3.189 2.839 3.507 . 0 0 "[ . 1 . 2]" 1
516 1 4 CYS QB 1 51 CYS HA 3.560 . 5.320 4.982 3.789 5.348 0.028 3 0 "[ . 1 . 2]" 1
517 1 4 CYS QB 1 51 CYS QB 3.420 . 5.040 3.601 1.932 4.615 . 0 0 "[ . 1 . 2]" 1
518 1 5 GLN H 1 5 GLN QB 2.380 . 2.960 2.700 2.365 2.867 . 0 0 "[ . 1 . 2]" 1
519 1 5 GLN QB 1 5 GLN QG 2.070 . 2.340 2.074 2.009 2.089 . 0 0 "[ . 1 . 2]" 1
520 1 5 GLN QB 1 5 GLN HE21 2.850 . 3.900 2.180 1.808 2.800 . 0 0 "[ . 1 . 2]" 1
521 1 5 GLN QB 1 5 GLN HE22 3.045 . 4.290 3.351 3.197 3.706 . 0 0 "[ . 1 . 2]" 1
522 1 5 GLN QB 1 6 ARG H 2.605 . 3.410 2.900 2.610 3.294 . 0 0 "[ . 1 . 2]" 1
523 1 5 GLN QB 1 46 ILE MG 2.335 . 2.870 1.833 1.752 2.001 0.048 1 0 "[ . 1 . 2]" 1
524 1 5 GLN QB 1 48 TYR QD 2.940 . 4.080 3.229 2.754 4.171 0.091 19 0 "[ . 1 . 2]" 1
525 1 5 GLN HE21 1 37 ASN QB 3.275 . 4.750 3.876 3.066 4.598 . 0 0 "[ . 1 . 2]" 1
526 1 5 GLN HE21 1 46 ILE QG 2.975 . 4.150 3.368 2.597 3.920 . 0 0 "[ . 1 . 2]" 1
527 1 6 ARG H 1 7 PRO QD 3.170 . 4.540 3.883 3.639 4.135 . 0 0 "[ . 1 . 2]" 1
528 1 6 ARG H 1 46 ILE QG 3.570 . 5.340 5.342 5.032 5.406 0.066 20 0 "[ . 1 . 2]" 1
529 1 6 ARG HA 1 7 PRO QG 3.075 . 4.350 3.833 3.728 3.890 . 0 0 "[ . 1 . 2]" 1
530 1 6 ARG HA 1 7 PRO QD 2.515 . 3.230 1.940 1.853 1.988 . 0 0 "[ . 1 . 2]" 1
531 1 6 ARG QB 1 6 ARG QD 2.525 . 3.250 2.230 2.067 2.365 . 0 0 "[ . 1 . 2]" 1
532 1 6 ARG QB 1 6 ARG HE 3.110 . 4.420 3.060 1.997 3.985 . 0 0 "[ . 1 . 2]" 1
533 1 6 ARG QB 1 7 PRO QD 3.170 . 4.540 3.685 3.545 3.754 . 0 0 "[ . 1 . 2]" 1
534 1 6 ARG QB 1 49 PHE QD 3.095 . 4.390 2.428 2.239 2.631 . 0 0 "[ . 1 . 2]" 1
535 1 6 ARG QB 1 49 PHE QE 2.705 . 3.610 2.311 2.023 2.551 . 0 0 "[ . 1 . 2]" 1
536 1 6 ARG HE 1 6 ARG QG 2.640 . 3.480 2.343 2.108 2.548 . 0 0 "[ . 1 . 2]" 1
537 1 6 ARG QG 1 7 PRO QD 2.970 . 4.140 2.852 2.419 3.778 . 0 0 "[ . 1 . 2]" 1
538 1 6 ARG QG 1 49 PHE QD 3.080 . 4.360 4.290 3.417 4.452 0.092 14 0 "[ . 1 . 2]" 1
539 1 6 ARG QG 1 49 PHE QE 3.180 . 4.560 3.445 1.934 3.833 . 0 0 "[ . 1 . 2]" 1
540 1 6 ARG QD 1 49 PHE QD 3.130 . 4.460 3.488 3.000 4.270 . 0 0 "[ . 1 . 2]" 1
541 1 6 ARG QD 1 49 PHE QE 2.855 . 3.910 2.545 1.963 3.779 . 0 0 "[ . 1 . 2]" 1
542 1 7 PRO QB 1 46 ILE MD 2.865 . 3.930 2.498 1.962 3.880 . 0 0 "[ . 1 . 2]" 1
543 1 7 PRO QD 1 46 ILE MG 3.490 . 5.180 3.101 2.771 3.526 . 0 0 "[ . 1 . 2]" 1
544 1 7 PRO QD 1 46 ILE MD 3.355 . 4.910 3.818 3.363 4.532 . 0 0 "[ . 1 . 2]" 1
545 1 8 SER H 1 8 SER QB 2.570 . 3.340 2.559 2.296 2.822 . 0 0 "[ . 1 . 2]" 1
546 1 10 THR HA 1 24 GLN QE 3.405 . 5.010 3.893 3.512 4.237 . 0 0 "[ . 1 . 2]" 1
547 1 10 THR HB 1 24 GLN QE 2.905 . 4.010 3.457 2.184 4.048 0.038 3 0 "[ . 1 . 2]" 1
548 1 10 THR HB 1 28 LEU QB 2.670 . 3.540 2.509 2.027 3.227 . 0 0 "[ . 1 . 2]" 1
549 1 10 THR MG 1 24 GLN QE 3.005 . 4.210 3.126 2.085 4.248 0.038 12 0 "[ . 1 . 2]" 1
550 1 10 THR MG 1 29 GLU QG 2.880 . 3.960 2.655 2.011 4.029 0.069 18 0 "[ . 1 . 2]" 1
551 1 11 TRP H 1 11 TRP QB 2.430 . 3.060 2.211 2.111 2.350 . 0 0 "[ . 1 . 2]" 1
552 1 11 TRP H 1 24 GLN QE 3.215 . 4.630 3.845 2.843 4.455 . 0 0 "[ . 1 . 2]" 1
553 1 11 TRP H 1 28 LEU QB 3.570 . 5.340 5.397 5.327 5.437 0.097 14 0 "[ . 1 . 2]" 1
554 1 11 TRP HA 1 24 GLN QE 2.665 . 3.530 2.802 2.063 3.548 0.018 13 0 "[ . 1 . 2]" 1
555 1 11 TRP QB 1 11 TRP HD1 2.535 . 3.270 2.772 2.683 2.955 . 0 0 "[ . 1 . 2]" 1
556 1 11 TRP QB 1 11 TRP HE3 2.565 . 3.330 2.382 2.300 2.562 . 0 0 "[ . 1 . 2]" 1
557 1 11 TRP QB 1 11 TRP HZ3 3.395 . 4.990 4.658 4.593 4.778 . 0 0 "[ . 1 . 2]" 1
558 1 11 TRP QB 1 24 GLN QE 3.255 . 4.710 4.027 3.200 4.714 0.004 6 0 "[ . 1 . 2]" 1
559 1 12 SER QB 1 13 GLY H 3.120 . 4.440 3.729 3.234 4.056 . 0 0 "[ . 1 . 2]" 1
560 1 13 GLY QA 1 14 VAL H 2.445 . 3.090 2.231 2.056 2.758 . 0 0 "[ . 1 . 2]" 1
561 1 13 GLY QA 1 14 VAL QG 3.120 . 4.440 3.378 3.014 3.699 . 0 0 "[ . 1 . 2]" 1
562 1 14 VAL H 1 14 VAL QG 2.445 . 3.090 2.181 1.951 2.700 . 0 0 "[ . 1 . 2]" 1
563 1 14 VAL HA 1 14 VAL QG 2.455 . 3.110 2.260 2.147 2.342 . 0 0 "[ . 1 . 2]" 1
564 1 14 VAL QG 1 15 CYS H 2.700 . 3.600 2.444 1.796 3.319 0.004 4 0 "[ . 1 . 2]" 1
565 1 14 VAL QG 1 15 CYS HA 3.350 . 4.900 3.785 3.034 4.156 . 0 0 "[ . 1 . 2]" 1
566 1 14 VAL QG 1 16 GLY H 3.110 . 4.420 3.822 2.521 4.449 0.029 12 0 "[ . 1 . 2]" 1
567 1 15 CYS H 1 15 CYS QB 2.635 . 3.470 2.316 2.154 2.742 . 0 0 "[ . 1 . 2]" 1
568 1 17 ASN HA 1 17 ASN QD 3.235 . 4.670 3.755 2.782 4.101 . 0 0 "[ . 1 . 2]" 1
569 1 17 ASN QB 1 17 ASN QD 2.465 . 3.130 2.140 2.088 2.187 . 0 0 "[ . 1 . 2]" 1
570 1 17 ASN QB 1 20 ALA H 2.610 . 3.420 2.505 2.154 2.764 . 0 0 "[ . 1 . 2]" 1
571 1 18 ASN H 1 18 ASN QB 2.540 . 3.280 2.490 2.340 2.611 . 0 0 "[ . 1 . 2]" 1
572 1 18 ASN H 1 18 ASN QD 3.065 . 4.330 3.397 2.225 4.202 . 0 0 "[ . 1 . 2]" 1
573 1 18 ASN QB 1 18 ASN QD 2.430 . 3.060 2.197 2.085 2.734 . 0 0 "[ . 1 . 2]" 1
574 1 18 ASN QB 1 19 ASN H 2.625 . 3.450 2.374 2.128 2.583 . 0 0 "[ . 1 . 2]" 1
575 1 19 ASN H 1 19 ASN QD 3.195 . 4.590 3.929 3.455 4.318 . 0 0 "[ . 1 . 2]" 1
576 1 19 ASN HA 1 22 LYS QE 2.990 . 4.180 2.213 1.946 2.787 . 0 0 "[ . 1 . 2]" 1
577 1 19 ASN QB 1 20 ALA H 2.795 . 3.790 3.154 2.676 3.642 . 0 0 "[ . 1 . 2]" 1
578 1 21 CYS H 1 21 CYS QB 2.500 . 3.200 2.694 2.497 2.872 . 0 0 "[ . 1 . 2]" 1
579 1 21 CYS QB 1 22 LYS H 2.870 . 3.940 3.569 3.469 3.699 . 0 0 "[ . 1 . 2]" 1
580 1 21 CYS QB 1 22 LYS HA 3.435 . 5.070 4.591 4.420 4.793 . 0 0 "[ . 1 . 2]" 1
581 1 22 LYS H 1 22 LYS QG 3.235 . 4.670 3.961 3.929 3.985 . 0 0 "[ . 1 . 2]" 1
582 1 22 LYS H 1 22 LYS QE 3.545 . 5.290 4.137 3.819 4.415 . 0 0 "[ . 1 . 2]" 1
583 1 22 LYS HA 1 22 LYS QG 2.735 . 3.670 2.506 2.428 2.615 . 0 0 "[ . 1 . 2]" 1
584 1 22 LYS HB3 1 22 LYS QE 2.685 . 3.570 2.332 1.989 2.780 . 0 0 "[ . 1 . 2]" 1
585 1 22 LYS QG 1 23 ASN H 3.045 . 4.290 3.316 3.172 3.429 . 0 0 "[ . 1 . 2]" 1
586 1 22 LYS QG 1 23 ASN HA 3.250 . 4.700 3.555 3.355 3.757 . 0 0 "[ . 1 . 2]" 1
587 1 22 LYS QG 1 26 ILE MD 2.525 . 3.250 2.041 1.913 2.154 . 0 0 "[ . 1 . 2]" 1
588 1 22 LYS QG 1 33 HIS HA 2.840 . 3.880 2.420 1.978 3.261 . 0 0 "[ . 1 . 2]" 1
589 1 22 LYS QG 1 33 HIS HE1 3.285 . 4.770 4.425 3.634 4.812 0.042 2 0 "[ . 1 . 2]" 1
590 1 22 LYS QG 1 34 GLY H 2.605 . 3.410 2.001 1.859 2.307 . 0 0 "[ . 1 . 2]" 1
591 1 22 LYS QD 1 33 HIS HE1 2.940 . 4.080 3.100 2.585 3.489 . 0 0 "[ . 1 . 2]" 1
592 1 22 LYS QE 1 23 ASN H 3.340 . 4.880 4.071 3.376 4.737 . 0 0 "[ . 1 . 2]" 1
593 1 22 LYS QE 1 33 HIS HE1 3.110 . 4.420 3.515 2.029 4.468 0.048 16 0 "[ . 1 . 2]" 1
594 1 24 GLN HA 1 24 GLN QG 2.520 . 3.240 2.451 2.351 2.573 . 0 0 "[ . 1 . 2]" 1
595 1 24 GLN QB 1 24 GLN QE 3.035 . 4.270 3.267 2.664 3.689 . 0 0 "[ . 1 . 2]" 1
596 1 24 GLN QE 1 24 GLN QG 2.445 . 3.090 2.103 2.064 2.215 . 0 0 "[ . 1 . 2]" 1
597 1 24 GLN QE 1 28 LEU HG 2.940 . 4.080 3.863 3.378 4.155 0.075 13 0 "[ . 1 . 2]" 1
598 1 24 GLN QE 1 28 LEU QD 2.720 . 3.640 3.137 1.782 3.694 0.054 19 0 "[ . 1 . 2]" 1
599 1 25 CYS HA 1 29 GLU QG 3.000 . 4.200 2.817 2.222 3.539 . 0 0 "[ . 1 . 2]" 1
600 1 26 ILE H 1 27 ARG QB 3.295 . 4.790 4.775 4.444 4.853 0.063 8 0 "[ . 1 . 2]" 1
601 1 27 ARG H 1 27 ARG QB 2.450 . 3.100 2.390 2.181 2.490 . 0 0 "[ . 1 . 2]" 1
602 1 27 ARG H 1 27 ARG QG 2.770 . 3.740 2.615 2.302 3.854 0.114 10 0 "[ . 1 . 2]" 1
603 1 27 ARG HA 1 27 ARG QG 2.560 . 3.320 2.850 2.239 3.111 . 0 0 "[ . 1 . 2]" 1
604 1 27 ARG QB 1 27 ARG HE 2.975 . 4.150 3.142 1.994 4.004 . 0 0 "[ . 1 . 2]" 1
605 1 27 ARG QB 1 28 LEU H 2.705 . 3.610 3.099 2.755 3.393 . 0 0 "[ . 1 . 2]" 1
606 1 28 LEU H 1 28 LEU QB 2.665 . 3.530 2.468 2.350 2.592 . 0 0 "[ . 1 . 2]" 1
607 1 28 LEU H 1 29 GLU QG 3.230 . 4.660 4.033 3.678 4.405 . 0 0 "[ . 1 . 2]" 1
608 1 28 LEU HA 1 28 LEU QD 2.375 . 2.950 2.016 1.898 2.828 . 0 0 "[ . 1 . 2]" 1
609 1 28 LEU QB 1 29 GLU H 2.800 . 3.800 2.460 2.213 2.719 . 0 0 "[ . 1 . 2]" 1
610 1 28 LEU QB 1 29 GLU QG 3.215 . 4.630 3.420 2.946 4.075 . 0 0 "[ . 1 . 2]" 1
611 1 29 GLU H 1 29 GLU QB 2.680 . 3.560 2.954 2.797 3.061 . 0 0 "[ . 1 . 2]" 1
612 1 29 GLU H 1 29 GLU QG 2.595 . 3.390 2.124 1.877 2.475 . 0 0 "[ . 1 . 2]" 1
613 1 29 GLU H 1 30 LYS QG 3.310 . 4.820 4.244 3.974 4.521 . 0 0 "[ . 1 . 2]" 1
614 1 29 GLU QB 1 31 ALA H 3.335 . 4.870 4.693 4.217 4.925 0.055 12 0 "[ . 1 . 2]" 1
615 1 29 GLU QG 1 30 LYS H 3.330 . 4.860 3.103 2.824 3.330 . 0 0 "[ . 1 . 2]" 1
616 1 29 GLU QG 1 30 LYS HA 3.285 . 4.770 4.538 4.208 4.789 0.019 19 0 "[ . 1 . 2]" 1
617 1 30 LYS H 1 30 LYS QG 2.685 . 3.570 2.798 2.542 3.057 . 0 0 "[ . 1 . 2]" 1
618 1 30 LYS HA 1 30 LYS QG 2.695 . 3.590 2.401 2.348 2.479 . 0 0 "[ . 1 . 2]" 1
619 1 30 LYS HA 1 30 LYS QD 3.195 . 4.590 4.032 3.936 4.248 . 0 0 "[ . 1 . 2]" 1
620 1 30 LYS QG 1 31 ALA H 3.375 . 4.950 4.387 4.235 4.480 . 0 0 "[ . 1 . 2]" 1
621 1 32 ARG H 1 32 ARG QB 2.565 . 3.330 2.356 2.231 2.537 . 0 0 "[ . 1 . 2]" 1
622 1 32 ARG HA 1 32 ARG QG 2.735 . 3.670 2.985 2.853 3.116 . 0 0 "[ . 1 . 2]" 1
623 1 32 ARG HA 1 32 ARG QD 2.615 . 3.430 2.292 1.966 2.961 . 0 0 "[ . 1 . 2]" 1
624 1 32 ARG QB 1 49 PHE HA 3.340 . 4.880 3.044 2.470 3.960 . 0 0 "[ . 1 . 2]" 1
625 1 32 ARG HE 1 32 ARG QG 2.625 . 3.450 2.382 2.148 2.681 . 0 0 "[ . 1 . 2]" 1
626 1 32 ARG QG 1 49 PHE HA 3.310 . 4.820 4.315 2.771 4.883 0.063 17 0 "[ . 1 . 2]" 1
627 1 33 HIS H 1 33 HIS QB 2.695 . 3.590 2.715 2.620 2.805 . 0 0 "[ . 1 . 2]" 1
628 1 33 HIS QB 1 33 HIS HD2 2.615 . 3.430 2.675 2.610 2.802 . 0 0 "[ . 1 . 2]" 1
629 1 33 HIS QB 1 34 GLY H 2.760 . 3.720 3.234 3.131 3.312 . 0 0 "[ . 1 . 2]" 1
630 1 33 HIS QB 1 48 TYR QD 3.115 . 4.430 3.361 2.585 3.945 . 0 0 "[ . 1 . 2]" 1
631 1 33 HIS HD2 1 35 SER QB 3.225 . 4.650 3.454 2.579 4.108 . 0 0 "[ . 1 . 2]" 1
632 1 33 HIS HE1 1 35 SER QB 3.570 . 5.340 4.372 3.296 5.410 0.070 12 0 "[ . 1 . 2]" 1
633 1 35 SER QB 1 36 CYS H 2.640 . 3.480 2.723 2.011 3.502 0.022 13 0 "[ . 1 . 2]" 1
634 1 36 CYS H 1 36 CYS QB 2.575 . 3.350 2.437 2.292 2.569 . 0 0 "[ . 1 . 2]" 1
635 1 37 ASN H 1 37 ASN QB 2.585 . 3.370 2.360 2.203 2.562 . 0 0 "[ . 1 . 2]" 1
636 1 37 ASN H 1 43 HIS QB 3.175 . 4.550 4.278 3.899 4.627 0.077 7 0 "[ . 1 . 2]" 1
637 1 37 ASN H 1 46 ILE QG 3.570 . 5.340 2.824 2.520 3.255 . 0 0 "[ . 1 . 2]" 1
638 1 37 ASN QB 1 38 TYR H 3.015 . 4.230 3.472 2.652 3.996 . 0 0 "[ . 1 . 2]" 1
639 1 37 ASN QB 1 46 ILE MG 3.555 . 5.310 3.638 3.081 4.072 . 0 0 "[ . 1 . 2]" 1
640 1 37 ASN QB 1 46 ILE QG 2.675 . 3.550 2.040 1.793 2.299 0.007 19 0 "[ . 1 . 2]" 1
641 1 37 ASN QB 1 46 ILE MD 3.260 . 4.720 3.416 3.131 3.780 . 0 0 "[ . 1 . 2]" 1
642 1 38 TYR H 1 38 TYR QB 2.450 . 3.100 2.360 2.303 2.470 . 0 0 "[ . 1 . 2]" 1
643 1 38 TYR HA 1 39 VAL QG 3.000 . 4.200 3.361 2.940 3.743 . 0 0 "[ . 1 . 2]" 1
644 1 38 TYR QB 1 39 VAL H 3.045 . 4.290 3.662 2.815 3.937 . 0 0 "[ . 1 . 2]" 1
645 1 39 VAL H 1 39 VAL QG 2.805 . 3.810 2.084 1.930 2.198 . 0 0 "[ . 1 . 2]" 1
646 1 39 VAL HA 1 39 VAL QG 2.380 . 2.960 2.320 2.245 2.356 . 0 0 "[ . 1 . 2]" 1
647 1 39 VAL QG 1 40 PHE H 2.930 . 4.060 2.939 1.765 3.406 0.035 7 0 "[ . 1 . 2]" 1
648 1 39 VAL QG 1 41 PRO QD 3.370 . 4.940 3.977 3.611 4.444 . 0 0 "[ . 1 . 2]" 1
649 1 39 VAL QG 1 42 ALA H 3.290 . 4.780 3.635 2.901 4.789 0.009 11 0 "[ . 1 . 2]" 1
650 1 39 VAL QG 1 43 HIS HA 3.470 . 5.140 3.836 2.970 4.617 . 0 0 "[ . 1 . 2]" 1
651 1 40 PHE H 1 40 PHE QB 2.450 . 3.100 2.260 2.169 2.318 . 0 0 "[ . 1 . 2]" 1
652 1 40 PHE QB 1 41 PRO HA 2.670 . 3.540 3.445 3.289 3.559 0.019 2 0 "[ . 1 . 2]" 1
653 1 40 PHE QD 1 41 PRO QD 3.530 . 5.260 3.679 3.283 3.940 . 0 0 "[ . 1 . 2]" 1
654 1 40 PHE QE 1 41 PRO QD 3.345 . 4.890 4.537 4.074 4.875 . 0 0 "[ . 1 . 2]" 1
655 1 41 PRO QG 1 42 ALA H 3.015 . 4.230 3.661 3.033 4.143 . 0 0 "[ . 1 . 2]" 1
656 1 41 PRO QD 1 42 ALA H 2.865 . 3.930 2.444 2.167 2.690 . 0 0 "[ . 1 . 2]" 1
657 1 41 PRO QD 1 42 ALA MB 3.495 . 5.190 3.228 2.731 4.355 . 0 0 "[ . 1 . 2]" 1
658 1 43 HIS H 1 43 HIS QB 2.595 . 3.390 2.427 2.342 2.590 . 0 0 "[ . 1 . 2]" 1
659 1 43 HIS QB 1 44 LYS H 2.835 . 3.870 3.133 2.257 3.514 . 0 0 "[ . 1 . 2]" 1
660 1 44 LYS H 1 44 LYS QG 3.040 . 4.280 2.922 2.296 4.011 . 0 0 "[ . 1 . 2]" 1
661 1 45 CYS H 1 45 CYS QB 2.580 . 3.360 2.373 2.279 2.436 . 0 0 "[ . 1 . 2]" 1
662 1 46 ILE H 1 46 ILE QG 3.015 . 4.230 2.562 2.306 2.849 . 0 0 "[ . 1 . 2]" 1
663 1 46 ILE QG 1 46 ILE MG 2.520 . 3.240 2.234 2.202 2.289 . 0 0 "[ . 1 . 2]" 1
664 1 50 PRO QB 1 51 CYS H 2.825 . 3.850 3.425 3.060 3.669 . 0 0 "[ . 1 . 2]" 1
665 1 51 CYS H 1 51 CYS QB 2.670 . 3.540 2.527 2.346 2.637 . 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 34
_Distance_constraint_stats_list.Viol_count 163
_Distance_constraint_stats_list.Viol_total 147.841
_Distance_constraint_stats_list.Viol_max 0.187
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.0453
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 LYS 0.099 0.057 14 0 "[ . 1 . 2]"
1 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ARG 0.833 0.117 13 0 "[ . 1 . 2]"
1 18 ASN 0.200 0.044 10 0 "[ . 1 . 2]"
1 20 ALA 0.163 0.052 7 0 "[ . 1 . 2]"
1 22 LYS 1.288 0.058 12 0 "[ . 1 . 2]"
1 23 ASN 0.089 0.040 4 0 "[ . 1 . 2]"
1 24 GLN 0.163 0.052 7 0 "[ . 1 . 2]"
1 25 CYS 4.236 0.187 1 0 "[ . 1 . 2]"
1 26 ILE 1.088 0.058 12 0 "[ . 1 . 2]"
1 27 ARG 0.089 0.040 4 0 "[ . 1 . 2]"
1 28 LEU 2.811 0.187 1 0 "[ . 1 . 2]"
1 29 GLU 0.614 0.077 8 0 "[ . 1 . 2]"
1 30 LYS 0.810 0.100 12 0 "[ . 1 . 2]"
1 32 ARG 0.029 0.021 10 0 "[ . 1 . 2]"
1 33 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 SER 0.643 0.072 20 0 "[ . 1 . 2]"
1 37 ASN 0.011 0.006 8 0 "[ . 1 . 2]"
1 44 LYS 0.011 0.006 8 0 "[ . 1 . 2]"
1 46 ILE 0.643 0.072 20 0 "[ . 1 . 2]"
1 47 CYS 0.833 0.117 13 0 "[ . 1 . 2]"
1 48 TYR 0.029 0.021 10 0 "[ . 1 . 2]"
1 49 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 CYS 0.099 0.057 14 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 4 CYS H 1 49 PHE O 0.000 . 2.000 1.800 1.663 1.925 . 0 0 "[ . 1 . 2]" 2
2 1 4 CYS N 1 49 PHE O 0.000 . 3.000 2.736 2.638 2.805 . 0 0 "[ . 1 . 2]" 2
3 1 6 ARG H 1 47 CYS O 0.000 . 2.000 1.765 1.681 1.953 . 0 0 "[ . 1 . 2]" 2
4 1 6 ARG N 1 47 CYS O 0.000 . 3.000 2.696 2.633 2.800 . 0 0 "[ . 1 . 2]" 2
5 1 18 ASN O 1 22 LYS H 0.000 . 2.000 1.958 1.796 2.044 0.044 10 0 "[ . 1 . 2]" 2
6 1 18 ASN O 1 22 LYS N 0.000 . 3.000 2.882 2.737 2.990 . 0 0 "[ . 1 . 2]" 2
7 1 20 ALA O 1 24 GLN H 0.000 . 2.000 1.977 1.879 2.052 0.052 7 0 "[ . 1 . 2]" 2
8 1 20 ALA O 1 24 GLN N 0.000 . 3.000 2.868 2.753 2.954 . 0 0 "[ . 1 . 2]" 2
9 1 22 LYS O 1 26 ILE H 0.000 . 2.000 2.038 2.007 2.058 0.058 12 0 "[ . 1 . 2]" 2
10 1 22 LYS O 1 26 ILE N 0.000 . 3.000 3.016 2.992 3.038 0.038 15 0 "[ . 1 . 2]" 2
11 1 23 ASN O 1 27 ARG H 0.000 . 2.000 1.908 1.780 2.040 0.040 4 0 "[ . 1 . 2]" 2
12 1 23 ASN O 1 27 ARG N 0.000 . 3.000 2.780 2.687 2.883 . 0 0 "[ . 1 . 2]" 2
13 1 25 CYS O 1 28 LEU H 0.000 . 2.000 2.141 2.093 2.187 0.187 1 0 "[ . 1 . 2]" 2
14 1 25 CYS O 1 28 LEU N 0.000 . 3.000 2.947 2.888 2.990 . 0 0 "[ . 1 . 2]" 2
15 1 25 CYS O 1 29 GLU H 0.000 . 2.000 2.017 1.889 2.077 0.077 8 0 "[ . 1 . 2]" 2
16 1 25 CYS O 1 29 GLU N 0.000 . 3.000 2.825 2.738 2.888 . 0 0 "[ . 1 . 2]" 2
17 1 25 CYS O 1 30 LYS H 0.000 . 2.000 2.041 2.002 2.100 0.100 12 0 "[ . 1 . 2]" 2
18 1 25 CYS O 1 30 LYS N 0.000 . 3.000 2.827 2.770 2.887 . 0 0 "[ . 1 . 2]" 2
19 1 32 ARG H 1 48 TYR O 0.000 . 2.000 1.899 1.743 2.021 0.021 10 0 "[ . 1 . 2]" 2
20 1 32 ARG N 1 48 TYR O 0.000 . 3.000 2.793 2.678 2.905 . 0 0 "[ . 1 . 2]" 2
21 1 35 SER H 1 46 ILE O 0.000 . 2.000 2.028 1.934 2.072 0.072 20 0 "[ . 1 . 2]" 2
22 1 35 SER N 1 46 ILE O 0.000 . 3.000 2.966 2.906 3.004 0.004 20 0 "[ . 1 . 2]" 2
23 1 37 ASN H 1 44 LYS O 0.000 . 2.000 1.900 1.743 2.006 0.006 8 0 "[ . 1 . 2]" 2
24 1 37 ASN N 1 44 LYS O 0.000 . 3.000 2.787 2.674 2.886 . 0 0 "[ . 1 . 2]" 2
25 1 35 SER O 1 46 ILE H 0.000 . 2.000 1.854 1.755 2.002 0.002 3 0 "[ . 1 . 2]" 2
26 1 35 SER O 1 46 ILE N 0.000 . 3.000 2.808 2.709 2.890 . 0 0 "[ . 1 . 2]" 2
27 1 6 ARG O 1 47 CYS H 0.000 . 2.000 2.035 1.919 2.117 0.117 13 0 "[ . 1 . 2]" 2
28 1 6 ARG O 1 47 CYS N 0.000 . 3.000 2.905 2.799 3.020 0.020 4 0 "[ . 1 . 2]" 2
29 1 33 HIS O 1 48 TYR H 0.000 . 2.000 1.751 1.703 1.879 . 0 0 "[ . 1 . 2]" 2
30 1 33 HIS O 1 48 TYR N 0.000 . 3.000 2.705 2.675 2.733 . 0 0 "[ . 1 . 2]" 2
31 1 4 CYS O 1 49 PHE H 0.000 . 2.000 1.832 1.762 1.960 . 0 0 "[ . 1 . 2]" 2
32 1 4 CYS O 1 49 PHE N 0.000 . 3.000 2.801 2.732 2.889 . 0 0 "[ . 1 . 2]" 2
33 1 2 LYS O 1 51 CYS H 0.000 . 2.000 1.788 1.672 2.057 0.057 14 0 "[ . 1 . 2]" 2
34 1 2 LYS O 1 51 CYS N 0.000 . 3.000 2.744 2.654 3.021 0.021 14 0 "[ . 1 . 2]" 2
stop_
save_
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