NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564835 |
2lwb   |
18618 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lwb
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 398
_Distance_constraint_stats_list.Viol_count 848
_Distance_constraint_stats_list.Viol_total 1062.723
_Distance_constraint_stats_list.Viol_max 0.332
_Distance_constraint_stats_list.Viol_rms 0.0301
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0696
_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 ASN 2.000 0.097 3 0 "[ . 1 . ]"
1 2 CYS 0.544 0.078 18 0 "[ . 1 . ]"
1 3 ASP 1.008 0.106 17 0 "[ . 1 . ]"
1 4 TRP 7.497 0.195 17 0 "[ . 1 . ]"
1 5 ASP 7.167 0.195 17 0 "[ . 1 . ]"
1 6 LYS 7.711 0.147 13 0 "[ . 1 . ]"
1 7 SER 2.862 0.147 13 0 "[ . 1 . ]"
1 8 HIS 9.839 0.233 11 0 "[ . 1 . ]"
1 9 GLU 4.884 0.139 6 0 "[ . 1 . ]"
1 10 LYS 7.593 0.145 14 0 "[ . 1 . ]"
1 11 TYR 17.333 0.233 11 0 "[ . 1 . ]"
1 12 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 13 TRP 11.791 0.332 11 0 "[ . 1 . ]"
1 14 GLU 5.166 0.332 11 0 "[ . 1 . ]"
1 15 LEU 1.998 0.185 14 0 "[ . 1 . ]"
1 16 TRP 11.174 0.191 6 0 "[ . 1 . ]"
1 17 ASP 3.684 0.138 5 0 "[ . 1 . ]"
1 18 LYS 0.062 0.014 8 0 "[ . 1 . ]"
1 19 TRP 5.232 0.145 14 0 "[ . 1 . ]"
1 20 CYS 2.879 0.191 6 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASN HA 1 2 CYS HA . . 5.410 4.989 4.378 5.356 . 0 0 "[ . 1 . ]" 1
2 1 1 ASN HA 1 3 ASP H . . 4.860 3.649 3.308 3.989 . 0 0 "[ . 1 . ]" 1
3 1 1 ASN HA 1 4 TRP HE1 . . 5.280 3.935 2.177 5.355 0.075 1 0 "[ . 1 . ]" 1
4 1 1 ASN HA 1 4 TRP HH2 . . 5.390 5.210 4.934 5.464 0.074 6 0 "[ . 1 . ]" 1
5 1 1 ASN HA 1 4 TRP HZ2 . . 4.950 3.911 3.033 4.646 . 0 0 "[ . 1 . ]" 1
6 1 1 ASN QB 1 4 TRP H . . 4.770 4.100 3.635 4.608 . 0 0 "[ . 1 . ]" 1
7 1 1 ASN QB 1 4 TRP HD1 . . 4.770 3.583 3.236 4.049 . 0 0 "[ . 1 . ]" 1
8 1 1 ASN QB 1 4 TRP HZ2 . . 4.240 3.214 2.158 4.091 . 0 0 "[ . 1 . ]" 1
9 1 1 ASN QB 1 19 TRP HE3 . . 4.920 3.451 1.962 4.956 0.036 2 0 "[ . 1 . ]" 1
10 1 1 ASN HB2 1 2 CYS H . . 5.500 2.998 1.944 4.277 . 0 0 "[ . 1 . ]" 1
11 1 1 ASN HB2 1 3 ASP H . . 5.370 3.860 2.343 5.189 . 0 0 "[ . 1 . ]" 1
12 1 1 ASN HB2 1 4 TRP H . . 5.500 4.726 3.746 5.583 0.083 18 0 "[ . 1 . ]" 1
13 1 1 ASN HB2 1 4 TRP HD1 . . 5.470 4.381 3.940 4.721 . 0 0 "[ . 1 . ]" 1
14 1 1 ASN HB2 1 4 TRP HE1 . . 4.240 3.170 2.714 3.565 . 0 0 "[ . 1 . ]" 1
15 1 1 ASN HB3 1 2 CYS H . . 5.500 3.882 2.815 4.402 . 0 0 "[ . 1 . ]" 1
16 1 1 ASN HB3 1 3 ASP H . . 5.370 4.169 2.684 5.069 . 0 0 "[ . 1 . ]" 1
17 1 1 ASN HB3 1 4 TRP H . . 5.500 4.880 4.039 5.530 0.030 2 0 "[ . 1 . ]" 1
18 1 1 ASN HB3 1 4 TRP HD1 . . 5.470 4.214 3.299 5.454 . 0 0 "[ . 1 . ]" 1
19 1 1 ASN HB3 1 4 TRP HE1 . . 4.240 2.614 1.924 3.449 . 0 0 "[ . 1 . ]" 1
20 1 1 ASN QD 1 3 ASP QB . . 5.170 5.127 4.664 5.267 0.097 3 0 "[ . 1 . ]" 1
21 1 1 ASN QD 1 4 TRP HE1 . . 3.280 2.662 1.873 3.310 0.030 10 0 "[ . 1 . ]" 1
22 1 1 ASN QD 1 4 TRP HZ2 . . 3.820 2.197 1.886 3.874 0.054 1 0 "[ . 1 . ]" 1
23 1 1 ASN HD21 1 4 TRP HE1 . . 3.780 2.814 1.882 3.674 . 0 0 "[ . 1 . ]" 1
24 1 1 ASN HD21 1 4 TRP HZ2 . . 4.680 2.269 1.934 4.155 . 0 0 "[ . 1 . ]" 1
25 1 1 ASN HD22 1 4 TRP HE1 . . 3.780 3.629 2.603 3.840 0.060 6 0 "[ . 1 . ]" 1
26 1 1 ASN HD22 1 4 TRP HZ2 . . 4.680 3.175 2.545 4.631 . 0 0 "[ . 1 . ]" 1
27 1 2 CYS H 1 3 ASP H . . 4.830 2.541 1.896 2.811 . 0 0 "[ . 1 . ]" 1
28 1 2 CYS H 1 4 TRP H . . 5.130 4.065 3.699 4.229 . 0 0 "[ . 1 . ]" 1
29 1 2 CYS H 1 4 TRP HE1 . . 4.970 4.636 4.004 5.048 0.078 18 0 "[ . 1 . ]" 1
30 1 3 ASP H 1 3 ASP HB2 . . 4.150 2.412 2.153 3.005 . 0 0 "[ . 1 . ]" 1
31 1 3 ASP H 1 3 ASP QB . . 3.610 2.304 2.133 2.488 . 0 0 "[ . 1 . ]" 1
32 1 3 ASP H 1 3 ASP HB3 . . 4.150 3.284 2.450 3.556 . 0 0 "[ . 1 . ]" 1
33 1 3 ASP H 1 4 TRP H . . 3.860 2.245 1.987 2.547 . 0 0 "[ . 1 . ]" 1
34 1 3 ASP H 1 4 TRP HD1 . . 5.500 4.452 4.175 4.751 . 0 0 "[ . 1 . ]" 1
35 1 3 ASP H 1 4 TRP HZ2 . . 5.500 5.442 5.200 5.606 0.106 17 0 "[ . 1 . ]" 1
36 1 4 TRP H 1 4 TRP HD1 . . 4.270 3.079 2.996 3.178 . 0 0 "[ . 1 . ]" 1
37 1 4 TRP H 1 4 TRP HE1 . . 5.500 4.444 4.370 4.538 . 0 0 "[ . 1 . ]" 1
38 1 4 TRP H 1 5 ASP H . . 4.710 4.359 4.334 4.398 . 0 0 "[ . 1 . ]" 1
39 1 4 TRP HA 1 5 ASP H . . 3.560 2.298 2.285 2.303 . 0 0 "[ . 1 . ]" 1
40 1 4 TRP HA 1 8 HIS QB . . 4.790 4.798 4.772 4.825 0.035 9 0 "[ . 1 . ]" 1
41 1 4 TRP QB 1 4 TRP HE1 . . 4.460 4.515 4.509 4.520 0.060 1 0 "[ . 1 . ]" 1
42 1 4 TRP QB 1 8 HIS H . . 3.550 3.405 3.352 3.470 . 0 0 "[ . 1 . ]" 1
43 1 4 TRP QB 1 8 HIS HA . . 4.290 4.048 4.010 4.068 . 0 0 "[ . 1 . ]" 1
44 1 4 TRP QB 1 8 HIS QB . . 3.590 2.436 2.369 2.497 . 0 0 "[ . 1 . ]" 1
45 1 4 TRP HB2 1 5 ASP H . . 5.500 2.727 2.711 2.755 . 0 0 "[ . 1 . ]" 1
46 1 4 TRP HB3 1 5 ASP H . . 5.500 3.711 3.694 3.770 . 0 0 "[ . 1 . ]" 1
47 1 4 TRP HD1 1 5 ASP H . . 4.160 4.323 4.252 4.355 0.195 17 0 "[ . 1 . ]" 1
48 1 4 TRP HD1 1 5 ASP HA . . 4.300 3.672 3.544 3.722 . 0 0 "[ . 1 . ]" 1
49 1 4 TRP HD1 1 5 ASP QB . . 5.170 4.824 4.747 4.864 . 0 0 "[ . 1 . ]" 1
50 1 4 TRP HD1 1 8 HIS HA . . 5.500 5.241 5.072 5.449 . 0 0 "[ . 1 . ]" 1
51 1 4 TRP HD1 1 8 HIS HB2 . . 5.500 2.753 2.583 2.957 . 0 0 "[ . 1 . ]" 1
52 1 4 TRP HD1 1 8 HIS QB . . 4.740 2.612 2.466 2.783 . 0 0 "[ . 1 . ]" 1
53 1 4 TRP HD1 1 8 HIS HB3 . . 5.500 3.257 3.124 3.391 . 0 0 "[ . 1 . ]" 1
54 1 4 TRP HD1 1 8 HIS HD2 . . 3.950 3.628 3.615 3.659 . 0 0 "[ . 1 . ]" 1
55 1 4 TRP HD1 1 11 TYR HA . . 4.710 4.546 4.357 4.711 0.001 11 0 "[ . 1 . ]" 1
56 1 4 TRP HD1 1 11 TYR QB . . 4.920 3.741 3.676 3.825 . 0 0 "[ . 1 . ]" 1
57 1 4 TRP HE1 1 8 HIS HD2 . . 4.650 2.544 2.469 2.597 . 0 0 "[ . 1 . ]" 1
58 1 4 TRP HE1 1 10 LYS QB . . 4.860 4.223 4.133 4.326 . 0 0 "[ . 1 . ]" 1
59 1 4 TRP HE1 1 19 TRP HE3 . . 5.500 3.699 2.862 3.878 . 0 0 "[ . 1 . ]" 1
60 1 4 TRP HH2 1 8 HIS HE1 . . 4.400 4.415 4.343 4.453 0.053 5 0 "[ . 1 . ]" 1
61 1 4 TRP HH2 1 10 LYS QE . . 5.500 5.258 4.945 5.355 . 0 0 "[ . 1 . ]" 1
62 1 4 TRP HZ2 1 8 HIS HE1 . . 4.650 4.029 3.830 4.295 . 0 0 "[ . 1 . ]" 1
63 1 4 TRP HZ2 1 10 LYS QE . . 4.210 3.806 3.592 3.943 . 0 0 "[ . 1 . ]" 1
64 1 5 ASP H 1 6 LYS H . . 4.670 4.287 4.270 4.303 . 0 0 "[ . 1 . ]" 1
65 1 5 ASP H 1 7 SER H . . 4.890 4.638 4.527 4.663 . 0 0 "[ . 1 . ]" 1
66 1 5 ASP H 1 8 HIS H . . 4.180 4.210 4.169 4.225 0.045 5 0 "[ . 1 . ]" 1
67 1 5 ASP H 1 8 HIS HB2 . . 5.480 4.589 4.580 4.599 . 0 0 "[ . 1 . ]" 1
68 1 5 ASP H 1 8 HIS QB . . 4.690 4.378 4.370 4.390 . 0 0 "[ . 1 . ]" 1
69 1 5 ASP H 1 8 HIS HB3 . . 5.480 5.530 5.507 5.554 0.074 11 0 "[ . 1 . ]" 1
70 1 5 ASP HA 1 6 LYS H . . 3.160 2.232 2.219 2.246 . 0 0 "[ . 1 . ]" 1
71 1 5 ASP HA 1 6 LYS HA . . 4.440 4.393 4.385 4.401 . 0 0 "[ . 1 . ]" 1
72 1 5 ASP HA 1 6 LYS QB . . 4.950 4.658 4.650 4.669 . 0 0 "[ . 1 . ]" 1
73 1 5 ASP HA 1 6 LYS HG2 . . 5.120 4.088 4.048 4.129 . 0 0 "[ . 1 . ]" 1
74 1 5 ASP HA 1 6 LYS HG3 . . 5.120 5.161 5.132 5.183 0.063 4 0 "[ . 1 . ]" 1
75 1 5 ASP HA 1 7 SER H . . 4.130 3.991 3.854 4.036 . 0 0 "[ . 1 . ]" 1
76 1 5 ASP HA 1 8 HIS H . . 4.020 4.027 3.935 4.101 0.081 1 0 "[ . 1 . ]" 1
77 1 5 ASP HA 1 8 HIS HB2 . . 4.910 4.551 4.439 4.664 . 0 0 "[ . 1 . ]" 1
78 1 5 ASP HA 1 8 HIS QB . . 4.320 4.047 3.957 4.140 . 0 0 "[ . 1 . ]" 1
79 1 5 ASP HA 1 8 HIS HB3 . . 4.910 4.534 4.444 4.630 . 0 0 "[ . 1 . ]" 1
80 1 5 ASP HA 1 11 TYR QB . . 4.150 3.032 2.994 3.065 . 0 0 "[ . 1 . ]" 1
81 1 5 ASP HA 1 11 TYR QD . . 4.090 3.765 3.656 3.860 . 0 0 "[ . 1 . ]" 1
82 1 5 ASP QB 1 6 LYS H . . 3.060 2.880 2.833 2.922 . 0 0 "[ . 1 . ]" 1
83 1 5 ASP QB 1 6 LYS QB . . 4.460 3.654 3.636 3.677 . 0 0 "[ . 1 . ]" 1
84 1 5 ASP QB 1 6 LYS QG . . 4.150 2.741 2.699 2.782 . 0 0 "[ . 1 . ]" 1
85 1 5 ASP QB 1 11 TYR QD . . 4.420 4.437 4.398 4.476 0.056 5 0 "[ . 1 . ]" 1
86 1 5 ASP QB 1 11 TYR QE . . 5.340 5.211 5.135 5.273 . 0 0 "[ . 1 . ]" 1
87 1 5 ASP HB2 1 6 LYS H . . 3.600 3.016 2.952 3.073 . 0 0 "[ . 1 . ]" 1
88 1 5 ASP HB2 1 11 TYR QD . . 5.110 4.928 4.908 4.960 . 0 0 "[ . 1 . ]" 1
89 1 5 ASP HB3 1 6 LYS H . . 3.600 3.654 3.646 3.661 0.061 18 0 "[ . 1 . ]" 1
90 1 5 ASP HB3 1 11 TYR QD . . 5.110 5.040 4.945 5.116 0.006 3 0 "[ . 1 . ]" 1
91 1 6 LYS H 1 6 LYS HB2 . . 4.090 3.565 3.559 3.572 . 0 0 "[ . 1 . ]" 1
92 1 6 LYS H 1 6 LYS HB3 . . 4.090 3.959 3.953 3.966 . 0 0 "[ . 1 . ]" 1
93 1 6 LYS H 1 6 LYS HG2 . . 4.360 2.367 2.354 2.385 . 0 0 "[ . 1 . ]" 1
94 1 6 LYS H 1 6 LYS HG3 . . 4.360 3.807 3.792 3.818 . 0 0 "[ . 1 . ]" 1
95 1 6 LYS H 1 7 SER H . . 3.550 3.005 2.943 3.028 . 0 0 "[ . 1 . ]" 1
96 1 6 LYS H 1 7 SER QB . . 5.340 4.668 4.637 5.016 . 0 0 "[ . 1 . ]" 1
97 1 6 LYS H 1 8 HIS H . . 4.720 4.033 4.005 4.074 . 0 0 "[ . 1 . ]" 1
98 1 6 LYS H 1 8 HIS QB . . 5.170 4.685 4.642 4.728 . 0 0 "[ . 1 . ]" 1
99 1 6 LYS H 1 11 TYR QD . . 4.640 2.535 2.469 2.573 . 0 0 "[ . 1 . ]" 1
100 1 6 LYS H 1 11 TYR QE . . 3.980 3.474 3.393 3.540 . 0 0 "[ . 1 . ]" 1
101 1 6 LYS HA 1 7 SER HA . . 5.160 4.309 4.307 4.317 . 0 0 "[ . 1 . ]" 1
102 1 6 LYS HA 1 8 HIS H . . 5.270 4.369 4.359 4.420 . 0 0 "[ . 1 . ]" 1
103 1 6 LYS HA 1 11 TYR HB2 . . 4.670 4.138 4.048 4.176 . 0 0 "[ . 1 . ]" 1
104 1 6 LYS HA 1 11 TYR HB3 . . 4.670 4.485 4.403 4.505 . 0 0 "[ . 1 . ]" 1
105 1 6 LYS HA 1 11 TYR QD . . 3.640 3.211 3.163 3.240 . 0 0 "[ . 1 . ]" 1
106 1 6 LYS HA 1 11 TYR QE . . 4.330 2.874 2.854 2.894 . 0 0 "[ . 1 . ]" 1
107 1 6 LYS QB 1 6 LYS QE . . 4.270 3.054 2.799 3.202 . 0 0 "[ . 1 . ]" 1
108 1 6 LYS QB 1 7 SER H . . 3.760 3.906 3.900 3.907 0.147 13 0 "[ . 1 . ]" 1
109 1 6 LYS QB 1 7 SER QB . . 5.180 3.899 3.788 4.014 . 0 0 "[ . 1 . ]" 1
110 1 6 LYS QB 1 11 TYR QD . . 4.650 4.680 4.631 4.691 0.041 18 0 "[ . 1 . ]" 1
111 1 6 LYS QB 1 11 TYR QE . . 4.180 3.967 3.960 3.970 . 0 0 "[ . 1 . ]" 1
112 1 6 LYS HB2 1 6 LYS QE . . 4.860 3.637 3.489 3.811 . 0 0 "[ . 1 . ]" 1
113 1 6 LYS HB2 1 7 SER HA . . 5.490 5.206 5.173 5.226 . 0 0 "[ . 1 . ]" 1
114 1 6 LYS HB3 1 6 LYS QE . . 4.860 3.285 2.948 3.441 . 0 0 "[ . 1 . ]" 1
115 1 6 LYS HB3 1 7 SER HA . . 5.490 5.036 5.022 5.050 . 0 0 "[ . 1 . ]" 1
116 1 6 LYS QD 1 13 TRP HD1 . . 5.170 4.191 4.141 4.287 . 0 0 "[ . 1 . ]" 1
117 1 6 LYS QD 1 13 TRP HE1 . . 5.320 4.002 3.975 4.058 . 0 0 "[ . 1 . ]" 1
118 1 6 LYS QD 1 13 TRP HE3 . . 5.340 4.932 4.910 4.957 . 0 0 "[ . 1 . ]" 1
119 1 6 LYS QD 1 13 TRP HZ2 . . 4.650 4.657 4.636 4.689 0.039 1 0 "[ . 1 . ]" 1
120 1 6 LYS QD 1 13 TRP HZ3 . . 5.420 5.523 5.512 5.532 0.112 11 0 "[ . 1 . ]" 1
121 1 6 LYS QE 1 6 LYS HG2 . . 3.910 3.267 3.215 3.469 . 0 0 "[ . 1 . ]" 1
122 1 6 LYS QE 1 6 LYS HG3 . . 3.910 2.175 2.053 2.499 . 0 0 "[ . 1 . ]" 1
123 1 6 LYS QE 1 13 TRP HD1 . . 5.150 5.146 5.124 5.159 0.009 7 0 "[ . 1 . ]" 1
124 1 6 LYS QE 1 13 TRP HE3 . . 5.500 5.537 5.531 5.545 0.045 9 0 "[ . 1 . ]" 1
125 1 6 LYS QE 1 13 TRP HH2 . . 5.420 4.460 4.412 4.504 . 0 0 "[ . 1 . ]" 1
126 1 6 LYS QE 1 13 TRP HZ2 . . 5.380 3.497 3.469 3.553 . 0 0 "[ . 1 . ]" 1
127 1 6 LYS QE 1 13 TRP HZ3 . . 5.500 5.358 5.349 5.376 . 0 0 "[ . 1 . ]" 1
128 1 6 LYS QG 1 7 SER H . . 4.590 4.544 4.525 4.549 . 0 0 "[ . 1 . ]" 1
129 1 6 LYS QG 1 11 TYR QD . . 4.160 3.678 3.600 3.709 . 0 0 "[ . 1 . ]" 1
130 1 6 LYS QG 1 11 TYR QE . . 4.020 3.115 3.042 3.213 . 0 0 "[ . 1 . ]" 1
131 1 7 SER H 1 7 SER HB2 . . 4.010 3.256 3.090 4.092 0.082 11 0 "[ . 1 . ]" 1
132 1 7 SER H 1 7 SER QB . . 3.220 2.986 2.962 3.239 0.019 11 0 "[ . 1 . ]" 1
133 1 7 SER H 1 7 SER HB3 . . 4.010 3.649 3.082 3.814 . 0 0 "[ . 1 . ]" 1
134 1 7 SER H 1 8 HIS H . . 3.020 1.843 1.815 1.866 . 0 0 "[ . 1 . ]" 1
135 1 7 SER H 1 8 HIS HA . . 5.050 4.431 4.420 4.441 . 0 0 "[ . 1 . ]" 1
136 1 7 SER H 1 8 HIS QB . . 3.920 3.606 3.572 3.624 . 0 0 "[ . 1 . ]" 1
137 1 7 SER H 1 11 TYR H . . 5.210 4.886 4.790 4.913 . 0 0 "[ . 1 . ]" 1
138 1 7 SER H 1 11 TYR QB . . 4.650 2.693 2.614 2.709 . 0 0 "[ . 1 . ]" 1
139 1 7 SER H 1 11 TYR QD . . 4.720 2.893 2.877 2.968 . 0 0 "[ . 1 . ]" 1
140 1 7 SER H 1 11 TYR QE . . 5.230 3.921 3.903 3.999 . 0 0 "[ . 1 . ]" 1
141 1 7 SER HA 1 7 SER HB2 . . 2.920 2.779 2.279 2.920 . 0 0 "[ . 1 . ]" 1
142 1 7 SER HA 1 7 SER HB3 . . 2.920 2.828 2.566 2.963 0.043 18 0 "[ . 1 . ]" 1
143 1 7 SER HA 1 11 TYR QD . . 4.800 4.150 4.060 4.244 . 0 0 "[ . 1 . ]" 1
144 1 7 SER QB 1 8 HIS HA . . 4.520 3.943 3.812 4.539 0.019 18 0 "[ . 1 . ]" 1
145 1 7 SER HB2 1 8 HIS H . . 4.960 3.418 3.155 4.223 . 0 0 "[ . 1 . ]" 1
146 1 7 SER HB3 1 8 HIS H . . 4.960 3.224 3.028 3.844 . 0 0 "[ . 1 . ]" 1
147 1 8 HIS H 1 8 HIS HB2 . . 2.930 2.484 2.473 2.489 . 0 0 "[ . 1 . ]" 1
148 1 8 HIS H 1 8 HIS HB3 . . 2.930 2.589 2.582 2.595 . 0 0 "[ . 1 . ]" 1
149 1 8 HIS H 1 10 LYS H . . 5.500 5.369 5.221 5.421 . 0 0 "[ . 1 . ]" 1
150 1 8 HIS H 1 11 TYR H . . 4.000 4.207 4.117 4.233 0.233 11 0 "[ . 1 . ]" 1
151 1 8 HIS H 1 11 TYR QB . . 5.340 2.471 2.405 2.506 . 0 0 "[ . 1 . ]" 1
152 1 8 HIS H 1 11 TYR QD . . 3.700 3.585 3.571 3.616 . 0 0 "[ . 1 . ]" 1
153 1 8 HIS HA 1 8 HIS HE1 . . 4.960 4.629 4.614 4.643 . 0 0 "[ . 1 . ]" 1
154 1 8 HIS HA 1 9 GLU H . . 2.640 2.296 2.263 2.310 . 0 0 "[ . 1 . ]" 1
155 1 8 HIS HA 1 10 LYS H . . 4.390 4.085 3.959 4.134 . 0 0 "[ . 1 . ]" 1
156 1 8 HIS HA 1 11 TYR H . . 4.720 4.261 4.189 4.276 . 0 0 "[ . 1 . ]" 1
157 1 8 HIS HA 1 11 TYR QB . . 4.220 3.818 3.798 3.825 . 0 0 "[ . 1 . ]" 1
158 1 8 HIS QB 1 8 HIS HD2 . . 3.250 2.641 2.636 2.651 . 0 0 "[ . 1 . ]" 1
159 1 8 HIS QB 1 9 GLU H . . 3.900 3.435 3.414 3.492 . 0 0 "[ . 1 . ]" 1
160 1 8 HIS QB 1 11 TYR HA . . 4.670 3.209 3.088 3.248 . 0 0 "[ . 1 . ]" 1
161 1 8 HIS QB 1 11 TYR QB . . 3.670 1.889 1.887 1.897 . 0 0 "[ . 1 . ]" 1
162 1 8 HIS HB2 1 8 HIS HD2 . . 3.820 3.485 3.435 3.510 . 0 0 "[ . 1 . ]" 1
163 1 8 HIS HB2 1 8 HIS HE1 . . 5.310 4.992 4.978 5.017 . 0 0 "[ . 1 . ]" 1
164 1 8 HIS HB2 1 10 LYS H . . 5.500 4.424 4.324 4.457 . 0 0 "[ . 1 . ]" 1
165 1 8 HIS HB2 1 11 TYR H . . 5.090 4.036 3.967 4.048 . 0 0 "[ . 1 . ]" 1
166 1 8 HIS HB3 1 8 HIS HD2 . . 3.820 2.735 2.724 2.757 . 0 0 "[ . 1 . ]" 1
167 1 8 HIS HB3 1 8 HIS HE1 . . 5.310 5.330 5.320 5.334 0.024 6 0 "[ . 1 . ]" 1
168 1 8 HIS HB3 1 10 LYS H . . 5.500 3.360 3.245 3.400 . 0 0 "[ . 1 . ]" 1
169 1 8 HIS HB3 1 11 TYR H . . 5.090 2.362 2.293 2.376 . 0 0 "[ . 1 . ]" 1
170 1 8 HIS HD2 1 9 GLU H . . 4.890 4.455 4.365 4.659 . 0 0 "[ . 1 . ]" 1
171 1 8 HIS HD2 1 9 GLU QG . . 5.340 4.339 4.254 4.442 . 0 0 "[ . 1 . ]" 1
172 1 8 HIS HD2 1 10 LYS H . . 5.380 2.892 2.806 3.058 . 0 0 "[ . 1 . ]" 1
173 1 8 HIS HD2 1 10 LYS HB2 . . 5.500 2.197 2.123 2.339 . 0 0 "[ . 1 . ]" 1
174 1 8 HIS HD2 1 10 LYS HB3 . . 5.500 3.699 3.657 3.774 . 0 0 "[ . 1 . ]" 1
175 1 8 HIS HD2 1 10 LYS QG . . 5.500 3.988 3.906 4.230 . 0 0 "[ . 1 . ]" 1
176 1 8 HIS HD2 1 11 TYR H . . 3.380 3.157 3.064 3.302 . 0 0 "[ . 1 . ]" 1
177 1 8 HIS HD2 1 11 TYR HA . . 3.630 3.669 3.644 3.687 0.057 11 0 "[ . 1 . ]" 1
178 1 8 HIS HE1 1 9 GLU H . . 4.800 3.598 3.589 3.609 . 0 0 "[ . 1 . ]" 1
179 1 8 HIS HE1 1 9 GLU QB . . 4.410 4.453 4.440 4.461 0.051 17 0 "[ . 1 . ]" 1
180 1 8 HIS HE1 1 9 GLU HG2 . . 4.510 2.885 2.847 2.958 . 0 0 "[ . 1 . ]" 1
181 1 8 HIS HE1 1 9 GLU QG . . 3.910 2.852 2.815 2.921 . 0 0 "[ . 1 . ]" 1
182 1 8 HIS HE1 1 9 GLU HG3 . . 4.510 4.487 4.442 4.511 0.001 13 0 "[ . 1 . ]" 1
183 1 8 HIS HE1 1 10 LYS H . . 3.890 3.971 3.953 3.991 0.101 6 0 "[ . 1 . ]" 1
184 1 8 HIS HE1 1 10 LYS QB . . 4.880 4.388 4.262 4.455 . 0 0 "[ . 1 . ]" 1
185 1 8 HIS HE1 1 10 LYS QE . . 4.260 3.116 2.734 3.455 . 0 0 "[ . 1 . ]" 1
186 1 8 HIS HE1 1 10 LYS QG . . 3.980 3.948 3.877 4.009 0.029 1 0 "[ . 1 . ]" 1
187 1 9 GLU H 1 9 GLU QB . . 3.060 2.350 2.339 2.360 . 0 0 "[ . 1 . ]" 1
188 1 9 GLU H 1 9 GLU QG . . 3.220 2.393 2.369 2.447 . 0 0 "[ . 1 . ]" 1
189 1 9 GLU H 1 10 LYS H . . 3.680 2.554 2.549 2.586 . 0 0 "[ . 1 . ]" 1
190 1 9 GLU H 1 10 LYS QG . . 4.540 4.336 4.311 4.391 . 0 0 "[ . 1 . ]" 1
191 1 9 GLU H 1 11 TYR H . . 4.320 3.757 3.735 3.809 . 0 0 "[ . 1 . ]" 1
192 1 9 GLU H 1 11 TYR QB . . 4.900 4.393 4.369 4.456 . 0 0 "[ . 1 . ]" 1
193 1 9 GLU HA 1 9 GLU HB2 . . 2.990 2.353 2.347 2.358 . 0 0 "[ . 1 . ]" 1
194 1 9 GLU HA 1 9 GLU HB3 . . 2.990 2.553 2.547 2.561 . 0 0 "[ . 1 . ]" 1
195 1 9 GLU HA 1 9 GLU QG . . 3.400 3.318 3.315 3.320 . 0 0 "[ . 1 . ]" 1
196 1 9 GLU HA 1 10 LYS QG . . 4.800 4.894 4.830 4.902 0.102 11 0 "[ . 1 . ]" 1
197 1 9 GLU HA 1 11 TYR H . . 4.720 3.932 3.923 3.978 . 0 0 "[ . 1 . ]" 1
198 1 9 GLU HA 1 11 TYR QD . . 4.230 4.364 4.350 4.369 0.139 6 0 "[ . 1 . ]" 1
199 1 9 GLU QB 1 10 LYS HA . . 4.830 4.581 4.564 4.607 . 0 0 "[ . 1 . ]" 1
200 1 9 GLU QB 1 10 LYS QG . . 4.000 3.885 3.845 3.905 . 0 0 "[ . 1 . ]" 1
201 1 9 GLU HB2 1 10 LYS H . . 5.060 4.044 4.013 4.107 . 0 0 "[ . 1 . ]" 1
202 1 9 GLU HB2 1 10 LYS QG . . 4.610 4.216 4.148 4.247 . 0 0 "[ . 1 . ]" 1
203 1 9 GLU HB3 1 10 LYS H . . 5.060 3.871 3.852 3.938 . 0 0 "[ . 1 . ]" 1
204 1 9 GLU HB3 1 10 LYS QG . . 4.610 4.550 4.533 4.559 . 0 0 "[ . 1 . ]" 1
205 1 9 GLU QG 1 10 LYS H . . 4.140 2.279 2.229 2.324 . 0 0 "[ . 1 . ]" 1
206 1 9 GLU QG 1 10 LYS QB . . 4.020 3.373 3.329 3.379 . 0 0 "[ . 1 . ]" 1
207 1 9 GLU QG 1 10 LYS QD . . 4.770 3.813 3.787 3.824 . 0 0 "[ . 1 . ]" 1
208 1 9 GLU QG 1 10 LYS QE . . 4.150 3.140 2.741 3.451 . 0 0 "[ . 1 . ]" 1
209 1 9 GLU QG 1 11 TYR H . . 4.610 4.166 4.144 4.189 . 0 0 "[ . 1 . ]" 1
210 1 9 GLU HG2 1 10 LYS H . . 4.710 2.417 2.268 2.479 . 0 0 "[ . 1 . ]" 1
211 1 9 GLU HG2 1 10 LYS HA . . 4.620 4.422 4.143 4.477 . 0 0 "[ . 1 . ]" 1
212 1 9 GLU HG2 1 10 LYS QE . . 4.870 3.373 2.861 3.768 . 0 0 "[ . 1 . ]" 1
213 1 9 GLU HG2 1 10 LYS QG . . 3.780 2.497 2.297 2.535 . 0 0 "[ . 1 . ]" 1
214 1 9 GLU HG3 1 10 LYS H . . 4.710 2.811 2.688 3.282 . 0 0 "[ . 1 . ]" 1
215 1 9 GLU HG3 1 10 LYS HA . . 4.620 3.445 3.377 3.809 . 0 0 "[ . 1 . ]" 1
216 1 9 GLU HG3 1 10 LYS QE . . 4.870 3.749 3.510 4.007 . 0 0 "[ . 1 . ]" 1
217 1 9 GLU HG3 1 10 LYS QG . . 3.780 2.069 2.000 2.171 . 0 0 "[ . 1 . ]" 1
218 1 10 LYS H 1 10 LYS QD . . 5.300 4.471 4.411 4.536 . 0 0 "[ . 1 . ]" 1
219 1 10 LYS H 1 10 LYS QE . . 5.210 3.741 3.573 3.913 . 0 0 "[ . 1 . ]" 1
220 1 10 LYS H 1 10 LYS QG . . 4.430 2.637 2.579 2.739 . 0 0 "[ . 1 . ]" 1
221 1 10 LYS H 1 11 TYR H . . 3.160 2.264 2.182 2.284 . 0 0 "[ . 1 . ]" 1
222 1 10 LYS H 1 11 TYR HA . . 5.500 4.647 4.558 4.680 . 0 0 "[ . 1 . ]" 1
223 1 10 LYS H 1 11 TYR HB2 . . 5.500 5.245 5.209 5.259 . 0 0 "[ . 1 . ]" 1
224 1 10 LYS H 1 11 TYR HB3 . . 5.500 4.026 3.950 4.052 . 0 0 "[ . 1 . ]" 1
225 1 10 LYS H 1 11 TYR QD . . 5.500 5.176 5.035 5.216 . 0 0 "[ . 1 . ]" 1
226 1 10 LYS HA 1 10 LYS QD . . 4.110 3.933 3.856 4.010 . 0 0 "[ . 1 . ]" 1
227 1 10 LYS HA 1 10 LYS QE . . 4.630 4.604 4.545 4.631 0.001 12 0 "[ . 1 . ]" 1
228 1 10 LYS HA 1 10 LYS QG . . 3.310 2.389 2.360 2.411 . 0 0 "[ . 1 . ]" 1
229 1 10 LYS HA 1 11 TYR HA . . 5.320 4.858 4.855 4.876 . 0 0 "[ . 1 . ]" 1
230 1 10 LYS HA 1 11 TYR QB . . 5.340 5.030 5.024 5.036 . 0 0 "[ . 1 . ]" 1
231 1 10 LYS QB 1 10 LYS QE . . 4.030 2.421 2.299 2.516 . 0 0 "[ . 1 . ]" 1
232 1 10 LYS QB 1 11 TYR H . . 3.640 3.313 3.289 3.334 . 0 0 "[ . 1 . ]" 1
233 1 10 LYS QB 1 19 TRP HE3 . . 4.030 4.105 3.969 4.175 0.145 14 0 "[ . 1 . ]" 1
234 1 10 LYS QB 1 19 TRP HH2 . . 4.620 2.193 1.980 2.386 . 0 0 "[ . 1 . ]" 1
235 1 10 LYS QB 1 19 TRP HZ2 . . 4.570 3.857 3.843 3.879 . 0 0 "[ . 1 . ]" 1
236 1 10 LYS QB 1 19 TRP HZ3 . . 4.510 2.376 2.249 2.437 . 0 0 "[ . 1 . ]" 1
237 1 10 LYS HB2 1 11 TYR H . . 4.170 3.466 3.438 3.491 . 0 0 "[ . 1 . ]" 1
238 1 10 LYS HB2 1 19 TRP HE3 . . 4.680 4.499 4.277 4.628 . 0 0 "[ . 1 . ]" 1
239 1 10 LYS HB2 1 19 TRP HH2 . . 5.380 3.250 3.104 3.293 . 0 0 "[ . 1 . ]" 1
240 1 10 LYS HB2 1 19 TRP HZ3 . . 5.150 2.536 2.327 2.576 . 0 0 "[ . 1 . ]" 1
241 1 10 LYS HB3 1 11 TYR H . . 4.170 4.210 4.192 4.225 0.055 14 0 "[ . 1 . ]" 1
242 1 10 LYS HB3 1 19 TRP HE3 . . 4.680 4.742 4.703 4.762 0.082 2 0 "[ . 1 . ]" 1
243 1 10 LYS HB3 1 19 TRP HH2 . . 5.380 2.235 1.997 2.453 . 0 0 "[ . 1 . ]" 1
244 1 10 LYS HB3 1 19 TRP HZ3 . . 5.150 2.889 2.729 3.059 . 0 0 "[ . 1 . ]" 1
245 1 10 LYS QD 1 19 TRP HH2 . . 3.930 2.338 2.323 2.359 . 0 0 "[ . 1 . ]" 1
246 1 10 LYS QD 1 19 TRP HZ2 . . 4.360 4.386 4.369 4.390 0.030 11 0 "[ . 1 . ]" 1
247 1 10 LYS QE 1 10 LYS QG . . 3.300 2.092 2.014 2.226 . 0 0 "[ . 1 . ]" 1
248 1 10 LYS QE 1 19 TRP HH2 . . 4.050 3.583 3.463 3.820 . 0 0 "[ . 1 . ]" 1
249 1 10 LYS QE 1 19 TRP HZ3 . . 4.450 3.299 3.198 3.432 . 0 0 "[ . 1 . ]" 1
250 1 10 LYS QG 1 11 TYR H . . 4.470 4.340 4.321 4.363 . 0 0 "[ . 1 . ]" 1
251 1 10 LYS QG 1 19 TRP HH2 . . 4.560 3.924 3.824 4.017 . 0 0 "[ . 1 . ]" 1
252 1 10 LYS QG 1 19 TRP HZ2 . . 5.500 5.534 5.528 5.549 0.049 1 0 "[ . 1 . ]" 1
253 1 10 LYS QG 1 19 TRP HZ3 . . 4.930 4.368 4.299 4.424 . 0 0 "[ . 1 . ]" 1
254 1 11 TYR H 1 11 TYR HB2 . . 3.350 3.259 3.246 3.285 . 0 0 "[ . 1 . ]" 1
255 1 11 TYR H 1 11 TYR HB3 . . 3.350 2.065 2.064 2.067 . 0 0 "[ . 1 . ]" 1
256 1 11 TYR H 1 11 TYR QD . . 3.380 3.443 3.387 3.470 0.090 6 0 "[ . 1 . ]" 1
257 1 11 TYR HA 1 11 TYR QD . . 3.160 3.266 3.252 3.314 0.154 1 0 "[ . 1 . ]" 1
258 1 11 TYR HA 1 12 ASP H . . 3.450 2.239 2.234 2.251 . 0 0 "[ . 1 . ]" 1
259 1 11 TYR HA 1 12 ASP QB . . 4.960 4.078 4.001 4.130 . 0 0 "[ . 1 . ]" 1
260 1 11 TYR HA 1 19 TRP HZ3 . . 4.290 4.228 4.107 4.306 0.016 7 0 "[ . 1 . ]" 1
261 1 11 TYR QD 1 12 ASP H . . 3.570 2.431 2.408 2.460 . 0 0 "[ . 1 . ]" 1
262 1 11 TYR QD 1 12 ASP HA . . 4.700 3.876 3.808 3.887 . 0 0 "[ . 1 . ]" 1
263 1 11 TYR QD 1 13 TRP H . . 4.410 4.397 4.380 4.414 0.004 6 0 "[ . 1 . ]" 1
264 1 11 TYR QD 1 13 TRP HA . . 4.060 3.965 3.935 3.988 . 0 0 "[ . 1 . ]" 1
265 1 11 TYR QD 1 16 TRP H . . 4.890 4.989 4.899 5.019 0.129 5 0 "[ . 1 . ]" 1
266 1 11 TYR QD 1 16 TRP QB . . 4.450 3.324 3.249 3.383 . 0 0 "[ . 1 . ]" 1
267 1 11 TYR QE 1 12 ASP H . . 5.150 4.215 4.175 4.257 . 0 0 "[ . 1 . ]" 1
268 1 11 TYR QE 1 12 ASP HA . . 4.670 4.170 4.126 4.189 . 0 0 "[ . 1 . ]" 1
269 1 11 TYR QE 1 13 TRP H . . 4.480 3.558 3.549 3.571 . 0 0 "[ . 1 . ]" 1
270 1 11 TYR QE 1 13 TRP HA . . 3.630 2.139 2.112 2.197 . 0 0 "[ . 1 . ]" 1
271 1 11 TYR QE 1 13 TRP HB2 . . 3.800 3.868 3.844 3.900 0.100 16 0 "[ . 1 . ]" 1
272 1 11 TYR QE 1 13 TRP HB3 . . 4.740 4.808 4.797 4.837 0.097 1 0 "[ . 1 . ]" 1
273 1 11 TYR QE 1 13 TRP HD1 . . 4.210 4.171 4.130 4.208 . 0 0 "[ . 1 . ]" 1
274 1 11 TYR QE 1 13 TRP HE1 . . 5.450 5.414 5.388 5.444 . 0 0 "[ . 1 . ]" 1
275 1 11 TYR QE 1 13 TRP HE3 . . 5.360 5.303 5.279 5.363 0.003 1 0 "[ . 1 . ]" 1
276 1 11 TYR QE 1 16 TRP H . . 5.240 5.126 5.096 5.160 . 0 0 "[ . 1 . ]" 1
277 1 11 TYR QE 1 16 TRP QB . . 4.940 3.452 3.407 3.494 . 0 0 "[ . 1 . ]" 1
278 1 11 TYR QE 1 16 TRP HD1 . . 4.250 4.326 4.291 4.367 0.117 13 0 "[ . 1 . ]" 1
279 1 12 ASP H 1 13 TRP HA . . 5.460 4.959 4.931 4.983 . 0 0 "[ . 1 . ]" 1
280 1 12 ASP H 1 15 LEU HB2 . . 5.500 5.111 5.016 5.139 . 0 0 "[ . 1 . ]" 1
281 1 12 ASP H 1 15 LEU QB . . 4.640 3.984 3.820 4.059 . 0 0 "[ . 1 . ]" 1
282 1 12 ASP H 1 15 LEU HB3 . . 5.500 4.157 3.961 4.251 . 0 0 "[ . 1 . ]" 1
283 1 12 ASP H 1 16 TRP H . . 5.500 4.281 4.232 4.319 . 0 0 "[ . 1 . ]" 1
284 1 12 ASP HA 1 13 TRP HA . . 4.590 4.338 4.330 4.340 . 0 0 "[ . 1 . ]" 1
285 1 12 ASP HA 1 13 TRP HB2 . . 4.540 4.245 4.239 4.248 . 0 0 "[ . 1 . ]" 1
286 1 12 ASP HA 1 13 TRP HB3 . . 5.210 5.120 5.114 5.143 . 0 0 "[ . 1 . ]" 1
287 1 12 ASP HA 1 14 GLU H . . 5.500 4.648 4.606 4.693 . 0 0 "[ . 1 . ]" 1
288 1 12 ASP HA 1 15 LEU QB . . 4.880 4.097 4.077 4.139 . 0 0 "[ . 1 . ]" 1
289 1 12 ASP QB 1 14 GLU H . . 5.340 3.650 3.610 3.680 . 0 0 "[ . 1 . ]" 1
290 1 12 ASP QB 1 15 LEU H . . 4.630 2.335 2.231 2.424 . 0 0 "[ . 1 . ]" 1
291 1 12 ASP QB 1 15 LEU QB . . 4.020 1.665 1.655 1.688 . 0 0 "[ . 1 . ]" 1
292 1 12 ASP QB 1 15 LEU QD . . 4.320 2.708 2.618 2.777 . 0 0 "[ . 1 . ]" 1
293 1 12 ASP QB 1 18 LYS QG . . 4.740 4.643 4.575 4.715 . 0 0 "[ . 1 . ]" 1
294 1 12 ASP HB2 1 15 LEU H . . 5.280 3.741 3.725 3.748 . 0 0 "[ . 1 . ]" 1
295 1 12 ASP HB3 1 15 LEU H . . 5.280 2.360 2.248 2.455 . 0 0 "[ . 1 . ]" 1
296 1 13 TRP H 1 13 TRP HD1 . . 5.060 4.426 4.406 4.443 . 0 0 "[ . 1 . ]" 1
297 1 13 TRP H 1 13 TRP HE3 . . 5.100 5.098 5.090 5.111 0.011 13 0 "[ . 1 . ]" 1
298 1 13 TRP H 1 14 GLU H . . 4.690 3.037 2.999 3.092 . 0 0 "[ . 1 . ]" 1
299 1 13 TRP HA 1 13 TRP HD1 . . 3.850 3.843 3.834 3.857 0.007 11 0 "[ . 1 . ]" 1
300 1 13 TRP HA 1 13 TRP HE3 . . 3.990 3.339 3.314 3.354 . 0 0 "[ . 1 . ]" 1
301 1 13 TRP HA 1 14 GLU QG . . 5.500 5.249 4.861 5.496 . 0 0 "[ . 1 . ]" 1
302 1 13 TRP HA 1 15 LEU H . . 5.500 5.100 5.012 5.164 . 0 0 "[ . 1 . ]" 1
303 1 13 TRP HA 1 16 TRP H . . 4.230 4.069 3.987 4.152 . 0 0 "[ . 1 . ]" 1
304 1 13 TRP HA 1 16 TRP QB . . 3.860 3.158 3.070 3.257 . 0 0 "[ . 1 . ]" 1
305 1 13 TRP HB2 1 13 TRP HD1 . . 3.460 2.550 2.548 2.551 . 0 0 "[ . 1 . ]" 1
306 1 13 TRP HB3 1 13 TRP HD1 . . 3.560 3.629 3.624 3.634 0.074 14 0 "[ . 1 . ]" 1
307 1 13 TRP HB3 1 13 TRP HE3 . . 3.520 2.922 2.915 2.931 . 0 0 "[ . 1 . ]" 1
308 1 13 TRP HB3 1 13 TRP HZ3 . . 5.400 5.242 5.236 5.249 . 0 0 "[ . 1 . ]" 1
309 1 13 TRP HB3 1 14 GLU H . . 4.080 2.024 1.972 2.061 . 0 0 "[ . 1 . ]" 1
310 1 13 TRP HE3 1 14 GLU HA . . 3.500 2.635 2.608 2.669 . 0 0 "[ . 1 . ]" 1
311 1 13 TRP HE3 1 14 GLU QG . . 4.040 3.140 2.869 3.375 . 0 0 "[ . 1 . ]" 1
312 1 13 TRP HE3 1 16 TRP H . . 4.930 4.815 4.715 4.894 . 0 0 "[ . 1 . ]" 1
313 1 13 TRP HZ3 1 14 GLU H . . 5.500 5.787 5.734 5.832 0.332 11 0 "[ . 1 . ]" 1
314 1 13 TRP HZ3 1 14 GLU HA . . 4.560 4.135 4.096 4.180 . 0 0 "[ . 1 . ]" 1
315 1 13 TRP HZ3 1 14 GLU QG . . 4.550 4.387 4.098 4.509 . 0 0 "[ . 1 . ]" 1
316 1 14 GLU H 1 14 GLU QG . . 4.020 2.749 2.085 3.189 . 0 0 "[ . 1 . ]" 1
317 1 14 GLU H 1 15 LEU H . . 4.160 2.653 2.642 2.662 . 0 0 "[ . 1 . ]" 1
318 1 14 GLU H 1 15 LEU HA . . 5.500 5.249 5.236 5.259 . 0 0 "[ . 1 . ]" 1
319 1 14 GLU H 1 15 LEU QB . . 5.340 4.264 4.232 4.297 . 0 0 "[ . 1 . ]" 1
320 1 14 GLU H 1 16 TRP H . . 4.660 3.778 3.775 3.781 . 0 0 "[ . 1 . ]" 1
321 1 14 GLU HA 1 16 TRP H . . 4.960 3.700 3.682 3.717 . 0 0 "[ . 1 . ]" 1
322 1 14 GLU QB 1 15 LEU H . . 4.670 2.427 2.301 2.518 . 0 0 "[ . 1 . ]" 1
323 1 14 GLU QB 1 16 TRP H . . 5.500 4.225 4.217 4.232 . 0 0 "[ . 1 . ]" 1
324 1 15 LEU H 1 15 LEU QD . . 5.170 2.987 2.870 3.136 . 0 0 "[ . 1 . ]" 1
325 1 15 LEU H 1 16 TRP H . . 3.940 2.704 2.669 2.729 . 0 0 "[ . 1 . ]" 1
326 1 15 LEU H 1 16 TRP QB . . 5.290 4.475 4.451 4.497 . 0 0 "[ . 1 . ]" 1
327 1 15 LEU HA 1 15 LEU QD . . 3.830 2.080 2.019 2.140 . 0 0 "[ . 1 . ]" 1
328 1 15 LEU QB 1 16 TRP H . . 3.840 3.098 3.088 3.139 . 0 0 "[ . 1 . ]" 1
329 1 15 LEU QB 1 16 TRP QB . . 5.180 4.535 4.528 4.576 . 0 0 "[ . 1 . ]" 1
330 1 15 LEU QB 1 19 TRP HD1 . . 5.090 2.369 2.272 2.522 . 0 0 "[ . 1 . ]" 1
331 1 15 LEU HB2 1 16 TRP H . . 4.490 3.678 3.628 3.754 . 0 0 "[ . 1 . ]" 1
332 1 15 LEU HB3 1 16 TRP H . . 4.490 3.336 3.318 3.366 . 0 0 "[ . 1 . ]" 1
333 1 15 LEU QD 1 18 LYS H . . 5.310 4.245 4.071 4.374 . 0 0 "[ . 1 . ]" 1
334 1 15 LEU QD 1 18 LYS QD . . 4.040 2.422 2.356 2.611 . 0 0 "[ . 1 . ]" 1
335 1 15 LEU QD 1 18 LYS QE . . 4.860 2.895 2.532 3.481 . 0 0 "[ . 1 . ]" 1
336 1 15 LEU QD 1 18 LYS QG . . 3.860 2.632 2.239 2.922 . 0 0 "[ . 1 . ]" 1
337 1 15 LEU QD 1 19 TRP H . . 5.440 4.705 4.677 4.717 . 0 0 "[ . 1 . ]" 1
338 1 15 LEU QD 1 19 TRP HD1 . . 4.100 2.740 2.615 2.797 . 0 0 "[ . 1 . ]" 1
339 1 15 LEU QD 1 19 TRP HE1 . . 4.290 1.955 1.860 2.062 . 0 0 "[ . 1 . ]" 1
340 1 15 LEU QD 1 19 TRP HZ2 . . 5.170 3.782 3.692 3.876 . 0 0 "[ . 1 . ]" 1
341 1 15 LEU MD1 1 19 TRP HD1 . . 4.970 3.836 3.684 3.974 . 0 0 "[ . 1 . ]" 1
342 1 15 LEU MD2 1 19 TRP HD1 . . 4.970 2.809 2.665 2.868 . 0 0 "[ . 1 . ]" 1
343 1 15 LEU HG 1 16 TRP HA . . 5.500 5.611 5.558 5.685 0.185 14 0 "[ . 1 . ]" 1
344 1 15 LEU HG 1 18 LYS HG2 . . 5.500 2.587 2.372 2.861 . 0 0 "[ . 1 . ]" 1
345 1 15 LEU HG 1 18 LYS HG3 . . 5.500 2.540 2.400 2.913 . 0 0 "[ . 1 . ]" 1
346 1 15 LEU HG 1 19 TRP H . . 4.860 4.451 4.406 4.466 . 0 0 "[ . 1 . ]" 1
347 1 15 LEU HG 1 19 TRP HE1 . . 5.030 3.127 2.968 3.252 . 0 0 "[ . 1 . ]" 1
348 1 16 TRP H 1 16 TRP HB2 . . 3.550 2.650 2.643 2.660 . 0 0 "[ . 1 . ]" 1
349 1 16 TRP H 1 16 TRP HB3 . . 3.550 2.455 2.443 2.465 . 0 0 "[ . 1 . ]" 1
350 1 16 TRP H 1 16 TRP HE3 . . 5.300 4.471 4.449 4.485 . 0 0 "[ . 1 . ]" 1
351 1 16 TRP H 1 19 TRP H . . 5.500 4.500 4.428 4.590 . 0 0 "[ . 1 . ]" 1
352 1 16 TRP HA 1 16 TRP HD1 . . 4.660 3.437 3.430 3.442 . 0 0 "[ . 1 . ]" 1
353 1 16 TRP HA 1 16 TRP HE3 . . 4.370 4.466 4.455 4.474 0.104 8 0 "[ . 1 . ]" 1
354 1 16 TRP HA 1 19 TRP HD1 . . 5.010 4.345 4.235 4.460 . 0 0 "[ . 1 . ]" 1
355 1 16 TRP QB 1 17 ASP H . . 4.100 2.756 2.734 2.782 . 0 0 "[ . 1 . ]" 1
356 1 16 TRP HE1 1 20 CYS HB2 . . 5.020 4.873 4.386 5.211 0.191 6 0 "[ . 1 . ]" 1
357 1 16 TRP HE1 1 20 CYS HB3 . . 5.020 4.692 4.077 5.100 0.080 9 0 "[ . 1 . ]" 1
358 1 16 TRP HE3 1 17 ASP H . . 5.300 2.536 2.505 2.567 . 0 0 "[ . 1 . ]" 1
359 1 16 TRP HE3 1 17 ASP HA . . 4.580 2.357 2.332 2.385 . 0 0 "[ . 1 . ]" 1
360 1 16 TRP HH2 1 17 ASP HA . . 5.240 4.564 4.545 4.583 . 0 0 "[ . 1 . ]" 1
361 1 16 TRP HZ2 1 17 ASP HA . . 5.500 5.601 5.561 5.638 0.138 5 0 "[ . 1 . ]" 1
362 1 17 ASP H 1 19 TRP H . . 5.500 3.761 3.658 3.852 . 0 0 "[ . 1 . ]" 1
363 1 17 ASP H 1 19 TRP HD1 . . 5.380 5.466 5.446 5.499 0.119 5 0 "[ . 1 . ]" 1
364 1 17 ASP H 1 20 CYS H . . 5.500 5.376 5.190 5.556 0.056 1 0 "[ . 1 . ]" 1
365 1 17 ASP HA 1 19 TRP H . . 5.500 4.317 4.063 4.525 . 0 0 "[ . 1 . ]" 1
366 1 17 ASP QB 1 18 LYS H . . 4.600 2.530 2.231 2.728 . 0 0 "[ . 1 . ]" 1
367 1 17 ASP QB 1 18 LYS HA . . 5.270 4.026 3.783 4.503 . 0 0 "[ . 1 . ]" 1
368 1 17 ASP QB 1 18 LYS QB . . 4.660 3.705 3.522 4.121 . 0 0 "[ . 1 . ]" 1
369 1 17 ASP QB 1 18 LYS HG2 . . 5.500 3.838 3.427 4.339 . 0 0 "[ . 1 . ]" 1
370 1 17 ASP QB 1 18 LYS QG . . 4.700 3.634 3.320 3.982 . 0 0 "[ . 1 . ]" 1
371 1 17 ASP QB 1 18 LYS HG3 . . 5.500 4.566 4.408 4.964 . 0 0 "[ . 1 . ]" 1
372 1 18 LYS H 1 18 LYS HB2 . . 3.920 3.642 3.620 3.706 . 0 0 "[ . 1 . ]" 1
373 1 18 LYS H 1 18 LYS HB3 . . 3.920 2.861 2.594 3.083 . 0 0 "[ . 1 . ]" 1
374 1 18 LYS H 1 18 LYS HG2 . . 5.390 2.480 2.302 2.730 . 0 0 "[ . 1 . ]" 1
375 1 18 LYS H 1 18 LYS QG . . 4.670 2.199 2.064 2.345 . 0 0 "[ . 1 . ]" 1
376 1 18 LYS H 1 18 LYS HG3 . . 5.390 2.475 2.327 2.776 . 0 0 "[ . 1 . ]" 1
377 1 18 LYS H 1 19 TRP H . . 4.270 2.206 2.048 2.428 . 0 0 "[ . 1 . ]" 1
378 1 18 LYS H 1 19 TRP HA . . 5.500 4.867 4.758 5.026 . 0 0 "[ . 1 . ]" 1
379 1 18 LYS H 1 20 CYS H . . 5.190 4.064 3.819 4.325 . 0 0 "[ . 1 . ]" 1
380 1 18 LYS QB 1 18 LYS QD . . 3.120 2.217 2.112 2.301 . 0 0 "[ . 1 . ]" 1
381 1 18 LYS QB 1 19 TRP H . . 4.210 3.686 3.615 3.750 . 0 0 "[ . 1 . ]" 1
382 1 18 LYS QB 1 19 TRP HD1 . . 4.610 4.067 3.943 4.151 . 0 0 "[ . 1 . ]" 1
383 1 18 LYS HB2 1 19 TRP H . . 4.860 4.074 3.916 4.225 . 0 0 "[ . 1 . ]" 1
384 1 18 LYS HB3 1 19 TRP H . . 4.860 4.222 4.119 4.304 . 0 0 "[ . 1 . ]" 1
385 1 18 LYS QD 1 19 TRP HE1 . . 4.450 3.484 3.218 3.644 . 0 0 "[ . 1 . ]" 1
386 1 18 LYS HD2 1 19 TRP HD1 . . 5.230 4.229 4.100 4.336 . 0 0 "[ . 1 . ]" 1
387 1 18 LYS HD3 1 19 TRP HD1 . . 5.230 3.101 2.959 3.236 . 0 0 "[ . 1 . ]" 1
388 1 18 LYS QE 1 19 TRP H . . 5.340 3.755 3.463 4.166 . 0 0 "[ . 1 . ]" 1
389 1 18 LYS QE 1 19 TRP HD1 . . 5.090 2.486 2.309 3.197 . 0 0 "[ . 1 . ]" 1
390 1 18 LYS QE 1 19 TRP HZ2 . . 4.860 4.410 4.235 4.570 . 0 0 "[ . 1 . ]" 1
391 1 18 LYS QE 1 20 CYS H . . 5.340 5.033 4.540 5.354 0.014 8 0 "[ . 1 . ]" 1
392 1 18 LYS QG 1 19 TRP HE1 . . 5.340 3.914 3.657 3.993 . 0 0 "[ . 1 . ]" 1
393 1 18 LYS QG 1 20 CYS H . . 5.340 4.496 4.361 4.652 . 0 0 "[ . 1 . ]" 1
394 1 18 LYS HG2 1 19 TRP H . . 5.500 3.724 3.343 3.946 . 0 0 "[ . 1 . ]" 1
395 1 18 LYS HG3 1 19 TRP H . . 5.500 2.500 2.417 2.575 . 0 0 "[ . 1 . ]" 1
396 1 19 TRP H 1 20 CYS H . . 4.030 2.631 2.584 2.740 . 0 0 "[ . 1 . ]" 1
397 1 19 TRP HA 1 19 TRP HE3 . . 4.570 3.778 3.611 3.921 . 0 0 "[ . 1 . ]" 1
398 1 19 TRP QB 1 20 CYS H . . 4.820 3.625 3.566 3.726 . 0 0 "[ . 1 . ]" 1
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