NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509961 |
2lce   |
17609 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lce
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 516
_Distance_constraint_stats_list.Viol_count 432
_Distance_constraint_stats_list.Viol_total 588.792
_Distance_constraint_stats_list.Viol_max 0.717
_Distance_constraint_stats_list.Viol_rms 0.0494
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0114
_Distance_constraint_stats_list.Viol_average_violations_only 0.1363
_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 15 ASP 0.277 0.236 6 0 "[ . 1]"
1 16 LYS 0.846 0.236 6 0 "[ . 1]"
1 17 PRO 1.415 0.251 1 0 "[ . 1]"
1 18 TYR 7.417 0.434 4 0 "[ . 1]"
1 19 LYS 8.083 0.372 6 0 "[ . 1]"
1 20 CYS 1.687 0.351 10 0 "[ . 1]"
1 21 ASP 2.486 0.277 9 0 "[ . 1]"
1 22 ARG 0.924 0.277 9 0 "[ . 1]"
1 23 CYS 1.901 0.260 8 0 "[ . 1]"
1 24 GLN 1.857 0.260 8 0 "[ . 1]"
1 25 ALA 0.029 0.024 5 0 "[ . 1]"
1 26 SER 0.000 0.000 . 0 "[ . 1]"
1 27 PHE 12.525 0.451 5 0 "[ . 1]"
1 28 ARG 0.218 0.072 1 0 "[ . 1]"
1 29 TYR 1.639 0.198 8 0 "[ . 1]"
1 30 LYS 0.802 0.186 5 0 "[ . 1]"
1 31 GLY 0.000 0.000 . 0 "[ . 1]"
1 32 ASN 0.692 0.258 10 0 "[ . 1]"
1 33 LEU 9.721 0.451 5 0 "[ . 1]"
1 34 ALA 1.204 0.219 8 0 "[ . 1]"
1 35 SER 1.307 0.193 9 0 "[ . 1]"
1 36 HIS 0.431 0.155 7 0 "[ . 1]"
1 37 LYS 3.063 0.309 2 0 "[ . 1]"
1 38 THR 0.564 0.296 8 0 "[ . 1]"
1 39 VAL 0.030 0.030 6 0 "[ . 1]"
1 40 HIS 0.609 0.155 7 0 "[ . 1]"
1 41 THR 0.107 0.107 8 0 "[ . 1]"
1 45 PRO 1.533 0.416 4 0 "[ . 1]"
1 46 TYR 4.071 0.416 4 0 "[ . 1]"
1 47 ARG 2.018 0.223 7 0 "[ . 1]"
1 48 CYS 6.518 0.429 2 0 "[ . 1]"
1 49 ASN 0.126 0.068 4 0 "[ . 1]"
1 50 ILE 3.677 0.529 7 1 "[ . + 1]"
1 51 CYS 1.160 0.537 2 1 "[ + . 1]"
1 52 GLY 1.087 0.103 1 0 "[ . 1]"
1 53 ALA 4.095 0.287 1 0 "[ . 1]"
1 54 GLN 2.590 0.278 4 0 "[ . 1]"
1 55 PHE 4.994 0.284 3 0 "[ . 1]"
1 56 ASN 0.389 0.106 7 0 "[ . 1]"
1 57 ARG 0.116 0.090 1 0 "[ . 1]"
1 58 PRO 0.000 0.000 . 0 "[ . 1]"
1 59 ALA 0.069 0.069 3 0 "[ . 1]"
1 60 ASN 0.399 0.094 1 0 "[ . 1]"
1 61 LEU 5.177 0.498 2 0 "[ . 1]"
1 62 LYS 3.795 0.498 2 0 "[ . 1]"
1 63 THR 0.852 0.211 8 0 "[ . 1]"
1 64 HIS 1.223 0.225 2 0 "[ . 1]"
1 65 THR 0.782 0.498 2 0 "[ . 1]"
1 66 ARG 1.842 0.449 7 0 "[ . 1]"
1 67 ILE 5.229 0.717 2 1 "[ + . 1]"
1 68 HIS 4.018 0.717 2 2 "[ + . - 1]"
1 69 SER 0.071 0.041 2 0 "[ . 1]"
1 70 GLY 0.000 0.000 . 0 "[ . 1]"
1 71 GLU 0.071 0.041 2 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 15 ASP HA 1 16 LYS H 3.770 . 3.770 3.214 2.846 3.534 . 0 0 "[ . 1]" 1
2 1 15 ASP HA 1 16 LYS QG 5.460 . 5.460 4.875 4.445 5.696 0.236 6 0 "[ . 1]" 1
3 1 15 ASP H 1 16 LYS H 5.000 . 5.000 2.657 1.980 3.139 . 0 0 "[ . 1]" 1
4 1 15 ASP QB 1 16 LYS H 4.680 . 4.680 3.412 2.548 3.940 . 0 0 "[ . 1]" 1
5 1 16 LYS HA 1 17 PRO QD 4.080 . 4.080 2.222 2.135 2.309 . 0 0 "[ . 1]" 1
6 1 16 LYS H 1 17 PRO QD 4.900 . 4.900 3.026 2.660 3.468 . 0 0 "[ . 1]" 1
7 1 16 LYS QB 1 17 PRO QD 5.380 . 5.380 3.790 3.725 3.837 . 0 0 "[ . 1]" 1
8 1 16 LYS QB 1 18 TYR H 4.910 . 4.910 3.728 3.450 4.018 . 0 0 "[ . 1]" 1
9 1 16 LYS QB 1 26 SER QB 5.730 . 5.730 2.888 2.352 3.936 . 0 0 "[ . 1]" 1
10 1 16 LYS QB 1 27 PHE H 4.500 . 4.500 3.273 2.789 3.742 . 0 0 "[ . 1]" 1
11 1 16 LYS QB 1 28 ARG HA 4.690 . 4.690 3.819 3.544 4.135 . 0 0 "[ . 1]" 1
12 1 16 LYS QD 1 27 PHE H 6.000 . 6.000 5.010 3.579 6.046 0.046 9 0 "[ . 1]" 1
13 1 16 LYS QE 1 27 PHE H 5.590 . 5.590 5.222 3.975 5.743 0.153 6 0 "[ . 1]" 1
14 1 16 LYS QE 1 28 ARG H 6.000 . 6.000 5.107 4.303 6.072 0.072 1 0 "[ . 1]" 1
15 1 16 LYS QG 1 18 TYR H 5.230 . 5.230 4.887 4.439 5.305 0.075 4 0 "[ . 1]" 1
16 1 17 PRO QD 1 18 TYR H 4.250 . 4.250 2.546 2.381 2.675 . 0 0 "[ . 1]" 1
17 1 17 PRO QD 1 18 TYR QD 5.700 . 5.700 2.941 2.762 3.091 . 0 0 "[ . 1]" 1
18 1 17 PRO QD 1 28 ARG HA 4.350 . 4.350 2.595 2.356 2.990 . 0 0 "[ . 1]" 1
19 1 17 PRO HD3 1 18 TYR QB 5.500 2.440 5.500 5.577 5.502 5.751 0.251 1 0 "[ . 1]" 1
20 1 17 PRO HD3 1 18 TYR QE 5.200 2.400 5.200 5.255 5.218 5.326 0.126 4 0 "[ . 1]" 1
21 1 17 PRO QG 1 18 TYR H 4.360 . 4.360 3.118 2.810 4.023 . 0 0 "[ . 1]" 1
22 1 17 PRO QG 1 18 TYR QD 4.870 . 4.870 2.656 2.403 3.788 . 0 0 "[ . 1]" 1
23 1 17 PRO QG 1 18 TYR QE 5.460 . 5.460 2.718 2.495 3.276 . 0 0 "[ . 1]" 1
24 1 17 PRO QG 1 28 ARG HA 4.530 . 4.530 4.323 4.107 4.584 0.054 7 0 "[ . 1]" 1
25 1 18 TYR HA 1 18 TYR QD 4.220 . 4.220 2.567 2.444 2.813 . 0 0 "[ . 1]" 1
26 1 18 TYR HA 1 19 LYS H 3.370 . 3.370 2.190 2.130 2.341 . 0 0 "[ . 1]" 1
27 1 18 TYR HA 1 19 LYS QB 5.210 . 5.210 4.639 4.531 4.961 . 0 0 "[ . 1]" 1
28 1 18 TYR HA 1 19 LYS QE 4.390 . 4.890 5.148 4.867 5.262 0.372 6 0 "[ . 1]" 1
29 1 18 TYR HA 1 33 LEU HG 4.610 . 4.610 4.466 4.250 4.682 0.072 9 0 "[ . 1]" 1
30 1 18 TYR H 1 18 TYR QD 4.830 . 4.830 2.911 2.575 3.320 . 0 0 "[ . 1]" 1
31 1 18 TYR H 1 19 LYS H 5.350 . 5.350 4.081 3.489 4.277 . 0 0 "[ . 1]" 1
32 1 18 TYR H 1 27 PHE HA 5.470 . 5.470 5.798 5.688 5.904 0.434 4 0 "[ . 1]" 1
33 1 18 TYR H 1 27 PHE H 4.550 . 4.550 4.309 4.109 4.533 . 0 0 "[ . 1]" 1
34 1 18 TYR H 1 27 PHE HB2 5.290 . 5.290 4.901 4.733 5.190 . 0 0 "[ . 1]" 1
35 1 18 TYR H 1 28 ARG HA 5.040 . 5.040 3.451 3.058 3.616 . 0 0 "[ . 1]" 1
36 1 18 TYR H 1 29 TYR H 5.640 . 5.640 5.223 4.888 5.476 . 0 0 "[ . 1]" 1
37 1 18 TYR QB 1 18 TYR QE 4.380 . 4.380 3.978 3.968 3.985 . 0 0 "[ . 1]" 1
38 1 18 TYR QB 1 19 LYS QG 5.670 . 5.670 4.821 4.088 4.957 . 0 0 "[ . 1]" 1
39 1 18 TYR QB 1 28 ARG H 6.000 . 6.000 4.403 4.151 4.620 . 0 0 "[ . 1]" 1
40 1 18 TYR QD 1 27 PHE HB2 6.000 . 6.000 5.078 4.789 5.594 . 0 0 "[ . 1]" 1
41 1 18 TYR QD 1 28 ARG HA 5.370 . 5.370 3.483 3.086 3.704 . 0 0 "[ . 1]" 1
42 1 18 TYR QE 1 29 TYR HA 4.820 . 4.820 4.058 3.589 4.450 . 0 0 "[ . 1]" 1
43 1 18 TYR QE 1 30 LYS HA 4.710 . 4.710 4.099 3.509 4.592 . 0 0 "[ . 1]" 1
44 1 18 TYR QE 1 30 LYS H 5.170 . 5.170 3.899 3.557 4.394 . 0 0 "[ . 1]" 1
45 1 19 LYS HA 1 20 CYS H 3.440 . 3.440 2.258 2.163 2.298 . 0 0 "[ . 1]" 1
46 1 19 LYS HA 1 26 SER HA 3.920 . 3.920 2.394 2.360 2.442 . 0 0 "[ . 1]" 1
47 1 19 LYS HA 1 26 SER QB 5.210 . 5.210 4.129 3.897 4.402 . 0 0 "[ . 1]" 1
48 1 19 LYS HA 1 27 PHE H 4.240 . 4.240 2.479 2.151 2.777 . 0 0 "[ . 1]" 1
49 1 19 LYS HA 1 27 PHE HB3 4.810 . 4.810 5.087 5.033 5.127 0.317 3 0 "[ . 1]" 1
50 1 19 LYS HA 1 27 PHE QD 4.740 . 4.740 2.757 2.438 3.249 . 0 0 "[ . 1]" 1
51 1 19 LYS H 1 19 LYS QE 4.830 . 4.830 4.008 3.411 4.227 . 0 0 "[ . 1]" 1
52 1 19 LYS H 1 19 LYS QG 4.430 . 4.430 2.171 1.830 2.723 . 0 0 "[ . 1]" 1
53 1 19 LYS H 1 21 ASP H 5.140 . 5.140 5.246 5.035 5.334 0.194 10 0 "[ . 1]" 1
54 1 19 LYS H 1 21 ASP QB 6.000 . 6.000 5.827 5.340 6.256 0.256 4 0 "[ . 1]" 1
55 1 19 LYS H 1 33 LEU HG 4.650 . 4.650 4.029 3.703 4.688 0.038 4 0 "[ . 1]" 1
56 1 19 LYS QB 1 20 CYS HA 5.710 . 5.710 4.665 4.454 4.763 . 0 0 "[ . 1]" 1
57 1 19 LYS QB 1 20 CYS H 4.880 . 4.880 2.789 2.682 3.074 . 0 0 "[ . 1]" 1
58 1 19 LYS QD 1 20 CYS H 6.000 . 6.000 4.722 3.706 5.108 . 0 0 "[ . 1]" 1
59 1 19 LYS QE 1 27 PHE H 6.000 . 6.000 5.877 4.460 6.234 0.234 5 0 "[ . 1]" 1
60 1 19 LYS QG 1 21 ASP H 6.000 . 6.000 4.732 4.174 6.229 0.229 7 0 "[ . 1]" 1
61 1 20 CYS HA 1 22 ARG H 6.000 . 6.000 3.551 3.320 3.971 . 0 0 "[ . 1]" 1
62 1 20 CYS HA 1 23 CYS H 4.920 . 4.920 4.311 4.099 4.896 . 0 0 "[ . 1]" 1
63 1 20 CYS HA 1 25 ALA MB 5.750 . 5.750 5.353 4.988 5.579 . 0 0 "[ . 1]" 1
64 1 20 CYS HA 1 33 LEU HA 5.500 . 5.500 5.503 5.209 5.664 0.164 4 0 "[ . 1]" 1
65 1 20 CYS HA 1 33 LEU HG 5.230 . 5.230 3.744 3.424 3.931 . 0 0 "[ . 1]" 1
66 1 20 CYS HA 1 33 LEU MD2 4.020 . 4.020 2.508 2.310 2.912 . 0 0 "[ . 1]" 1
67 1 20 CYS HA 1 36 HIS HD2 5.470 . 5.470 4.525 4.083 5.360 . 0 0 "[ . 1]" 1
68 1 20 CYS H 1 20 CYS HB3 4.050 . 4.050 2.489 2.326 2.670 . 0 0 "[ . 1]" 1
69 1 20 CYS H 1 20 CYS HB2 4.050 . 4.050 2.569 2.384 2.704 . 0 0 "[ . 1]" 1
70 1 20 CYS H 1 33 LEU MD2 4.370 . 4.370 3.299 2.196 3.969 . 0 0 "[ . 1]" 1
71 1 20 CYS QB 1 22 ARG H 5.610 . 5.610 3.935 3.268 4.140 . 0 0 "[ . 1]" 1
72 1 20 CYS QB 1 23 CYS H 5.380 . 5.380 3.039 2.815 3.327 . 0 0 "[ . 1]" 1
73 1 20 CYS QB 1 25 ALA H 5.210 . 5.210 3.795 3.194 4.234 . 0 0 "[ . 1]" 1
74 1 20 CYS QB 1 33 LEU MD2 4.270 . 4.270 2.602 2.209 3.023 . 0 0 "[ . 1]" 1
75 1 20 CYS QB 1 36 HIS HD2 4.630 . 4.630 2.639 2.345 3.805 . 0 0 "[ . 1]" 1
76 1 20 CYS HB3 1 33 LEU HG 5.300 . 5.300 5.387 5.185 5.651 0.351 10 0 "[ . 1]" 1
77 1 20 CYS HB2 1 33 LEU HG 4.650 . 4.650 4.030 3.807 4.252 . 0 0 "[ . 1]" 1
78 1 21 ASP HA 1 23 CYS H 5.640 . 5.640 4.004 3.653 4.503 . 0 0 "[ . 1]" 1
79 1 21 ASP H 1 22 ARG HA 5.670 . 5.670 5.238 5.112 5.397 . 0 0 "[ . 1]" 1
80 1 21 ASP H 1 22 ARG H 4.740 . 4.740 2.678 2.519 3.387 . 0 0 "[ . 1]" 1
81 1 21 ASP H 1 22 ARG QG 6.000 . 6.000 4.785 3.562 6.277 0.277 9 0 "[ . 1]" 1
82 1 21 ASP H 1 23 CYS H 5.230 . 5.230 4.226 3.980 4.910 . 0 0 "[ . 1]" 1
83 1 21 ASP H 1 33 LEU MD2 5.480 . 5.480 4.069 3.569 4.618 . 0 0 "[ . 1]" 1
84 1 22 ARG HA 1 22 ARG QD 4.160 . 4.160 3.009 2.208 4.182 0.022 2 0 "[ . 1]" 1
85 1 22 ARG HA 1 23 CYS HA 5.160 . 5.160 4.594 4.557 4.643 . 0 0 "[ . 1]" 1
86 1 22 ARG H 1 22 ARG QD 5.950 . 5.950 3.788 2.896 4.484 . 0 0 "[ . 1]" 1
87 1 22 ARG H 1 22 ARG QG 4.810 . 4.810 2.916 1.862 4.068 . 0 0 "[ . 1]" 1
88 1 22 ARG H 1 23 CYS H 3.540 . 3.540 2.491 1.736 2.635 0.064 1 0 "[ . 1]" 1
89 1 22 ARG QB 1 23 CYS H 4.580 . 4.580 2.824 2.530 3.104 . 0 0 "[ . 1]" 1
90 1 22 ARG QD 1 23 CYS H 5.270 . 5.270 4.814 3.771 5.246 . 0 0 "[ . 1]" 1
91 1 22 ARG QG 1 23 CYS H 5.280 . 5.280 4.052 3.639 4.447 . 0 0 "[ . 1]" 1
92 1 23 CYS H 1 23 CYS HB3 3.960 . 3.960 3.712 3.385 3.877 . 0 0 "[ . 1]" 1
93 1 23 CYS H 1 24 GLN H 3.840 . 4.140 4.312 4.033 4.400 0.260 8 0 "[ . 1]" 1
94 1 23 CYS H 1 25 ALA H 5.520 . 5.520 4.790 4.175 5.122 . 0 0 "[ . 1]" 1
95 1 23 CYS HB3 1 24 GLN H 3.770 . 3.770 2.222 1.797 3.449 0.003 7 0 "[ . 1]" 1
96 1 23 CYS HB3 1 25 ALA H 4.440 . 4.440 3.115 2.621 4.445 0.005 1 0 "[ . 1]" 1
97 1 23 CYS HB2 1 24 GLN H 4.400 . 4.400 2.715 1.868 3.181 . 0 0 "[ . 1]" 1
98 1 23 CYS HB2 1 25 ALA H 5.600 . 5.600 2.937 2.680 3.192 . 0 0 "[ . 1]" 1
99 1 24 GLN HA 1 25 ALA MB 6.000 . 6.000 4.908 4.829 4.956 . 0 0 "[ . 1]" 1
100 1 24 GLN H 1 24 GLN QG 4.150 . 4.150 3.193 1.839 4.122 . 0 0 "[ . 1]" 1
101 1 24 GLN H 1 25 ALA H 4.510 . 4.510 2.228 1.776 2.633 0.024 5 0 "[ . 1]" 1
102 1 24 GLN QG 1 25 ALA H 5.480 . 5.480 3.825 2.606 4.384 . 0 0 "[ . 1]" 1
103 1 25 ALA HA 1 26 SER H 3.270 . 3.270 2.347 2.206 2.597 . 0 0 "[ . 1]" 1
104 1 25 ALA H 1 26 SER H 5.350 . 5.350 4.583 4.257 4.649 . 0 0 "[ . 1]" 1
105 1 25 ALA MB 1 26 SER H 3.910 . 3.910 2.570 2.012 3.510 . 0 0 "[ . 1]" 1
106 1 25 ALA MB 1 26 SER QB 5.930 . 5.930 4.545 4.191 4.967 . 0 0 "[ . 1]" 1
107 1 25 ALA MB 1 27 PHE QE 4.390 . 4.390 2.450 2.167 2.675 . 0 0 "[ . 1]" 1
108 1 26 SER HA 1 27 PHE H 3.550 . 3.550 2.273 2.204 2.335 . 0 0 "[ . 1]" 1
109 1 26 SER HA 1 27 PHE QD 5.030 . 5.030 3.440 3.054 4.069 . 0 0 "[ . 1]" 1
110 1 26 SER H 1 27 PHE H 5.760 . 5.760 4.430 4.365 4.623 . 0 0 "[ . 1]" 1
111 1 26 SER QB 1 27 PHE HA 5.710 . 5.710 4.290 4.019 4.512 . 0 0 "[ . 1]" 1
112 1 26 SER QB 1 27 PHE H 4.930 . 4.930 2.958 2.603 3.532 . 0 0 "[ . 1]" 1
113 1 27 PHE HA 1 28 ARG H 3.890 . 3.890 2.242 2.194 2.295 . 0 0 "[ . 1]" 1
114 1 27 PHE HA 1 29 TYR H 4.710 . 4.710 3.844 3.712 3.950 . 0 0 "[ . 1]" 1
115 1 27 PHE HA 1 29 TYR QE 5.800 . 5.800 5.906 5.629 5.998 0.198 8 0 "[ . 1]" 1
116 1 27 PHE H 1 27 PHE HB3 4.300 . 4.300 3.867 3.804 3.943 . 0 0 "[ . 1]" 1
117 1 27 PHE H 1 27 PHE HB2 4.270 . 4.270 2.797 2.686 2.935 . 0 0 "[ . 1]" 1
118 1 27 PHE H 1 27 PHE QD 4.540 . 4.540 3.231 3.015 3.408 . 0 0 "[ . 1]" 1
119 1 27 PHE H 1 29 TYR H 5.530 . 5.530 5.286 5.060 5.504 . 0 0 "[ . 1]" 1
120 1 27 PHE H 1 33 LEU MD2 5.080 . 5.480 5.227 3.683 5.931 0.451 5 0 "[ . 1]" 1
121 1 27 PHE HB3 1 28 ARG H 5.070 . 5.070 2.726 2.588 2.844 . 0 0 "[ . 1]" 1
122 1 27 PHE HB3 1 29 TYR H 4.100 . 4.100 2.523 2.385 2.665 . 0 0 "[ . 1]" 1
123 1 27 PHE HB3 1 29 TYR QD 4.790 . 4.790 3.884 3.521 4.098 . 0 0 "[ . 1]" 1
124 1 27 PHE HB3 1 32 ASN H 6.000 . 6.000 4.705 4.577 4.910 . 0 0 "[ . 1]" 1
125 1 27 PHE HB3 1 33 LEU H 5.170 . 5.170 3.976 3.748 4.318 . 0 0 "[ . 1]" 1
126 1 27 PHE HB2 1 28 ARG H 5.530 . 5.530 3.872 3.774 3.967 . 0 0 "[ . 1]" 1
127 1 27 PHE HB2 1 29 TYR H 4.570 . 4.570 3.678 3.404 3.927 . 0 0 "[ . 1]" 1
128 1 27 PHE HB2 1 32 ASN H 5.490 . 5.490 5.539 5.408 5.748 0.258 10 0 "[ . 1]" 1
129 1 27 PHE HB2 1 33 LEU H 5.370 . 5.370 3.992 3.834 4.264 . 0 0 "[ . 1]" 1
130 1 27 PHE HB2 1 33 LEU HB3 5.230 . 5.230 5.075 4.882 5.334 0.104 4 0 "[ . 1]" 1
131 1 27 PHE QD 1 33 LEU HA 5.070 . 5.070 3.340 2.949 4.087 . 0 0 "[ . 1]" 1
132 1 27 PHE QD 1 33 LEU HB2 5.940 . 5.940 4.245 3.715 4.499 . 0 0 "[ . 1]" 1
133 1 27 PHE QD 1 33 LEU MD2 4.480 . 4.480 3.196 2.073 3.798 . 0 0 "[ . 1]" 1
134 1 27 PHE QE 1 33 LEU HA 4.900 . 4.900 4.050 3.699 4.387 . 0 0 "[ . 1]" 1
135 1 27 PHE QE 1 36 HIS H 5.650 . 5.650 5.067 4.878 5.358 . 0 0 "[ . 1]" 1
136 1 27 PHE QE 1 37 LYS H 6.000 . 6.000 6.066 5.953 6.220 0.220 10 0 "[ . 1]" 1
137 1 28 ARG HA 1 28 ARG QD 4.870 . 4.870 3.974 3.536 4.555 . 0 0 "[ . 1]" 1
138 1 28 ARG H 1 29 TYR H 4.400 . 4.400 2.256 2.185 2.347 . 0 0 "[ . 1]" 1
139 1 28 ARG H 1 29 TYR HB3 6.000 . 6.000 5.796 5.718 5.861 . 0 0 "[ . 1]" 1
140 1 29 TYR HA 1 29 TYR QD 4.300 . 4.300 2.959 2.703 3.063 . 0 0 "[ . 1]" 1
141 1 29 TYR HA 1 30 LYS H 3.560 . 3.560 2.187 2.160 2.212 . 0 0 "[ . 1]" 1
142 1 29 TYR HA 1 32 ASN H 6.000 . 6.000 4.532 4.476 4.594 . 0 0 "[ . 1]" 1
143 1 29 TYR H 1 29 TYR HB3 4.030 . 4.030 3.773 3.715 3.854 . 0 0 "[ . 1]" 1
144 1 29 TYR H 1 30 LYS H 5.240 . 5.240 4.460 4.347 4.516 . 0 0 "[ . 1]" 1
145 1 29 TYR H 1 32 ASN H 4.880 . 4.880 4.434 4.324 4.609 . 0 0 "[ . 1]" 1
146 1 29 TYR H 1 33 LEU H 5.490 . 5.490 4.781 4.622 5.015 . 0 0 "[ . 1]" 1
147 1 29 TYR HB3 1 32 ASN H 3.910 . 3.910 3.118 2.968 3.204 . 0 0 "[ . 1]" 1
148 1 29 TYR HB3 1 33 LEU H 5.160 . 5.160 5.163 4.880 5.321 0.161 9 0 "[ . 1]" 1
149 1 29 TYR HB2 1 30 LYS H 5.590 . 5.590 3.939 3.795 4.053 . 0 0 "[ . 1]" 1
150 1 29 TYR HB2 1 32 ASN H 4.580 . 4.580 2.571 2.457 2.649 . 0 0 "[ . 1]" 1
151 1 30 LYS HA 1 33 LEU HG 5.000 . 5.000 4.968 4.526 5.186 0.186 5 0 "[ . 1]" 1
152 1 30 LYS HA 1 33 LEU H 4.050 . 4.050 3.373 3.346 3.424 . 0 0 "[ . 1]" 1
153 1 30 LYS HA 1 33 LEU HB2 4.770 . 4.770 2.875 2.792 2.942 . 0 0 "[ . 1]" 1
154 1 30 LYS HA 1 34 ALA H 4.910 . 4.910 4.446 4.277 4.594 . 0 0 "[ . 1]" 1
155 1 30 LYS H 1 30 LYS QG 4.070 . 4.070 2.965 1.901 3.969 . 0 0 "[ . 1]" 1
156 1 30 LYS H 1 32 ASN H 5.100 . 5.100 4.113 4.033 4.169 . 0 0 "[ . 1]" 1
157 1 30 LYS QG 1 31 GLY QA 5.050 . 5.050 3.374 2.985 3.687 . 0 0 "[ . 1]" 1
158 1 30 LYS QG 1 32 ASN H 5.790 . 5.790 4.741 4.288 5.195 . 0 0 "[ . 1]" 1
159 1 31 GLY H 1 32 ASN H 5.310 . 5.310 2.588 2.538 2.641 . 0 0 "[ . 1]" 1
160 1 31 GLY QA 1 33 LEU H 5.420 . 5.420 3.938 3.867 4.001 . 0 0 "[ . 1]" 1
161 1 31 GLY QA 1 34 ALA H 4.380 . 4.380 3.281 3.228 3.332 . 0 0 "[ . 1]" 1
162 1 31 GLY QA 1 34 ALA MB 4.530 . 4.530 2.691 2.573 2.755 . 0 0 "[ . 1]" 1
163 1 32 ASN HA 1 35 SER H 4.440 . 4.440 3.331 3.263 3.396 . 0 0 "[ . 1]" 1
164 1 32 ASN HA 1 35 SER QB 4.390 . 4.390 2.513 2.298 2.800 . 0 0 "[ . 1]" 1
165 1 32 ASN HA 1 36 HIS H 5.320 . 5.320 4.156 3.997 4.343 . 0 0 "[ . 1]" 1
166 1 32 ASN H 1 33 LEU H 3.690 . 3.690 2.597 2.578 2.611 . 0 0 "[ . 1]" 1
167 1 32 ASN H 1 33 LEU HB2 5.300 . 5.300 4.563 4.540 4.587 . 0 0 "[ . 1]" 1
168 1 32 ASN H 1 34 ALA H 5.070 . 5.070 4.147 4.092 4.190 . 0 0 "[ . 1]" 1
169 1 32 ASN QB 1 35 SER H 5.850 . 5.850 4.791 4.694 4.923 . 0 0 "[ . 1]" 1
170 1 33 LEU HA 1 33 LEU MD2 3.910 . 3.910 2.234 2.136 2.290 . 0 0 "[ . 1]" 1
171 1 33 LEU HA 1 36 HIS H 4.690 . 4.690 3.405 3.271 3.564 . 0 0 "[ . 1]" 1
172 1 33 LEU HA 1 36 HIS HB2 4.920 . 4.920 3.789 3.650 3.960 . 0 0 "[ . 1]" 1
173 1 33 LEU HG 1 34 ALA HA 6.000 . 6.000 5.976 5.764 6.084 0.084 5 0 "[ . 1]" 1
174 1 33 LEU HG 1 34 ALA H 6.000 . 6.000 5.032 5.007 5.072 . 0 0 "[ . 1]" 1
175 1 33 LEU H 1 33 LEU HG 5.180 . 5.180 4.251 4.092 4.588 . 0 0 "[ . 1]" 1
176 1 33 LEU H 1 33 LEU HB3 3.930 . 3.930 2.926 2.883 2.967 . 0 0 "[ . 1]" 1
177 1 33 LEU H 1 33 LEU HB2 3.640 . 3.640 2.189 2.180 2.197 . 0 0 "[ . 1]" 1
178 1 33 LEU H 1 33 LEU MD2 5.590 . 5.590 3.973 3.430 4.213 . 0 0 "[ . 1]" 1
179 1 33 LEU H 1 34 ALA H 3.690 . 3.690 2.660 2.623 2.694 . 0 0 "[ . 1]" 1
180 1 33 LEU H 1 36 HIS H 6.000 . 6.000 4.690 4.625 4.782 . 0 0 "[ . 1]" 1
181 1 33 LEU H 1 37 LYS H 6.000 . 6.000 6.062 5.714 6.309 0.309 2 0 "[ . 1]" 1
182 1 33 LEU HB3 1 36 HIS H 6.000 . 6.000 5.406 5.343 5.503 . 0 0 "[ . 1]" 1
183 1 33 LEU HB2 1 34 ALA H 3.870 . 3.870 3.512 3.496 3.548 . 0 0 "[ . 1]" 1
184 1 33 LEU HB2 1 34 ALA MB 4.930 . 4.930 4.991 4.964 5.014 0.084 4 0 "[ . 1]" 1
185 1 33 LEU HB2 1 35 SER H 5.350 . 5.350 5.479 5.429 5.543 0.193 9 0 "[ . 1]" 1
186 1 33 LEU MD2 1 34 ALA H 4.710 . 4.710 3.995 3.644 4.701 . 0 0 "[ . 1]" 1
187 1 33 LEU MD2 1 36 HIS H 5.410 . 5.410 4.313 4.044 4.713 . 0 0 "[ . 1]" 1
188 1 33 LEU MD2 1 36 HIS HB2 4.600 . 4.600 4.308 4.158 4.486 . 0 0 "[ . 1]" 1
189 1 33 LEU MD2 1 36 HIS HD2 4.370 . 4.370 3.194 2.829 4.080 . 0 0 "[ . 1]" 1
190 1 33 LEU MD2 1 37 LYS H 5.360 . 5.360 3.921 3.416 4.730 . 0 0 "[ . 1]" 1
191 1 33 LEU MD2 1 37 LYS QD 5.230 . 5.230 4.552 3.354 5.437 0.207 10 0 "[ . 1]" 1
192 1 34 ALA HA 1 37 LYS H 4.880 . 4.880 3.284 3.164 3.523 . 0 0 "[ . 1]" 1
193 1 34 ALA HA 1 37 LYS QD 4.580 . 4.580 3.479 2.494 4.006 . 0 0 "[ . 1]" 1
194 1 34 ALA HA 1 38 THR H 5.210 . 5.210 4.713 3.972 5.429 0.219 8 0 "[ . 1]" 1
195 1 34 ALA H 1 34 ALA MB 3.290 . 3.290 2.228 2.213 2.239 . 0 0 "[ . 1]" 1
196 1 34 ALA H 1 36 HIS H 5.130 . 5.130 4.101 4.018 4.167 . 0 0 "[ . 1]" 1
197 1 34 ALA MB 1 35 SER HA 5.230 . 5.230 3.838 3.812 3.864 . 0 0 "[ . 1]" 1
198 1 34 ALA MB 1 35 SER H 3.820 . 3.820 2.564 2.505 2.608 . 0 0 "[ . 1]" 1
199 1 34 ALA MB 1 37 LYS H 5.700 . 5.700 4.470 4.371 4.657 . 0 0 "[ . 1]" 1
200 1 34 ALA MB 1 37 LYS QB 5.380 . 5.380 3.773 3.570 3.932 . 0 0 "[ . 1]" 1
201 1 35 SER HA 1 38 THR H 4.490 . 4.490 3.810 3.529 4.184 . 0 0 "[ . 1]" 1
202 1 35 SER HA 1 38 THR MG 4.190 . 4.190 2.924 2.238 4.203 0.013 8 0 "[ . 1]" 1
203 1 35 SER H 1 35 SER QB 3.590 . 3.590 2.281 2.227 2.467 . 0 0 "[ . 1]" 1
204 1 35 SER H 1 36 HIS H 3.960 . 3.960 2.645 2.618 2.697 . 0 0 "[ . 1]" 1
205 1 35 SER H 1 36 HIS HB3 6.000 . 6.000 4.649 4.571 4.763 . 0 0 "[ . 1]" 1
206 1 35 SER H 1 36 HIS HB2 5.380 . 5.380 5.258 5.132 5.362 . 0 0 "[ . 1]" 1
207 1 35 SER QB 1 36 HIS H 4.160 . 4.160 2.611 2.480 3.410 . 0 0 "[ . 1]" 1
208 1 36 HIS HA 1 39 VAL H 4.610 . 4.610 3.715 3.543 3.881 . 0 0 "[ . 1]" 1
209 1 36 HIS HA 1 39 VAL QG 4.920 . 4.920 2.726 2.148 3.898 . 0 0 "[ . 1]" 1
210 1 36 HIS HA 1 40 HIS H 5.830 . 5.830 5.774 5.457 5.985 0.155 7 0 "[ . 1]" 1
211 1 36 HIS H 1 36 HIS HB3 3.510 . 3.510 2.317 2.249 2.406 . 0 0 "[ . 1]" 1
212 1 36 HIS H 1 36 HIS HB2 3.780 . 3.780 2.739 2.605 2.826 . 0 0 "[ . 1]" 1
213 1 36 HIS H 1 36 HIS HD2 5.760 . 5.760 4.819 4.693 5.000 . 0 0 "[ . 1]" 1
214 1 36 HIS H 1 37 LYS H 3.990 . 3.990 2.605 2.502 2.733 . 0 0 "[ . 1]" 1
215 1 36 HIS H 1 37 LYS QB 5.190 . 5.190 4.385 4.290 4.683 . 0 0 "[ . 1]" 1
216 1 36 HIS H 1 38 THR H 5.150 . 5.150 4.180 4.064 4.318 . 0 0 "[ . 1]" 1
217 1 36 HIS H 1 38 THR MG 6.000 . 6.000 4.587 4.260 5.218 . 0 0 "[ . 1]" 1
218 1 36 HIS HB3 1 37 LYS H 4.570 . 4.570 2.802 2.701 2.871 . 0 0 "[ . 1]" 1
219 1 36 HIS HB2 1 37 LYS H 4.740 . 4.740 4.079 4.024 4.132 . 0 0 "[ . 1]" 1
220 1 36 HIS HB2 1 38 THR H 6.000 . 6.000 5.703 5.484 6.026 0.026 9 0 "[ . 1]" 1
221 1 36 HIS HD2 1 37 LYS HA 4.820 . 4.820 3.233 2.686 3.529 . 0 0 "[ . 1]" 1
222 1 36 HIS HD2 1 40 HIS HD2 5.120 . 5.120 4.019 2.611 4.868 . 0 0 "[ . 1]" 1
223 1 37 LYS HA 1 38 THR HA 5.420 . 5.420 4.870 4.799 4.939 . 0 0 "[ . 1]" 1
224 1 37 LYS HA 1 39 VAL H 4.870 . 4.870 3.809 3.603 3.979 . 0 0 "[ . 1]" 1
225 1 37 LYS HA 1 40 HIS H 5.030 . 5.030 3.485 3.273 3.725 . 0 0 "[ . 1]" 1
226 1 37 LYS HA 1 40 HIS QB 5.470 . 5.470 4.449 3.350 5.464 . 0 0 "[ . 1]" 1
227 1 37 LYS HA 1 40 HIS HD2 4.350 . 4.350 3.455 2.400 4.416 0.066 6 0 "[ . 1]" 1
228 1 37 LYS H 1 37 LYS QB 3.400 . 3.400 2.245 2.124 2.370 . 0 0 "[ . 1]" 1
229 1 37 LYS H 1 37 LYS QD 4.920 . 4.920 4.307 3.806 4.698 . 0 0 "[ . 1]" 1
230 1 37 LYS H 1 38 THR H 3.980 . 3.980 2.737 2.646 2.903 . 0 0 "[ . 1]" 1
231 1 37 LYS H 1 38 THR MG 5.690 . 5.690 3.995 3.795 4.336 . 0 0 "[ . 1]" 1
232 1 37 LYS QB 1 38 THR HA 5.360 . 5.360 4.152 3.940 4.729 . 0 0 "[ . 1]" 1
233 1 37 LYS QB 1 38 THR H 4.400 . 4.400 2.920 2.630 3.534 . 0 0 "[ . 1]" 1
234 1 37 LYS QB 1 38 THR MG 4.630 . 4.630 3.732 3.326 4.926 0.296 8 0 "[ . 1]" 1
235 1 38 THR HA 1 40 HIS H 4.960 . 4.960 4.385 3.871 4.518 . 0 0 "[ . 1]" 1
236 1 38 THR HA 1 41 THR H 4.980 . 4.980 3.651 3.328 4.245 . 0 0 "[ . 1]" 1
237 1 38 THR HB 1 39 VAL H 5.240 . 5.240 3.901 3.842 3.990 . 0 0 "[ . 1]" 1
238 1 38 THR H 1 38 THR MG 3.740 . 3.740 2.078 1.800 2.397 . 0 0 "[ . 1]" 1
239 1 38 THR H 1 39 VAL H 3.730 . 3.730 2.677 2.540 2.825 . 0 0 "[ . 1]" 1
240 1 38 THR H 1 39 VAL QG 5.710 . 5.710 3.770 3.520 4.113 . 0 0 "[ . 1]" 1
241 1 39 VAL HB 1 40 HIS H 4.950 . 4.950 2.705 2.508 3.726 . 0 0 "[ . 1]" 1
242 1 39 VAL HB 1 40 HIS HD2 5.120 . 5.120 3.459 2.543 4.930 . 0 0 "[ . 1]" 1
243 1 39 VAL H 1 39 VAL HB 3.860 . 3.860 2.489 2.307 2.536 . 0 0 "[ . 1]" 1
244 1 39 VAL H 1 39 VAL QG 3.740 . 3.740 1.985 1.878 2.386 . 0 0 "[ . 1]" 1
245 1 39 VAL H 1 40 HIS H 3.830 . 3.830 2.780 2.720 2.813 . 0 0 "[ . 1]" 1
246 1 39 VAL QG 1 40 HIS H 4.750 . 4.750 3.067 1.770 3.439 0.030 6 0 "[ . 1]" 1
247 1 40 HIS H 1 40 HIS HD2 5.470 . 5.470 3.059 2.753 3.544 . 0 0 "[ . 1]" 1
248 1 40 HIS H 1 41 THR HA 6.000 . 6.000 4.726 4.322 5.314 . 0 0 "[ . 1]" 1
249 1 40 HIS H 1 41 THR H 4.080 . 4.080 2.650 2.406 2.922 . 0 0 "[ . 1]" 1
250 1 40 HIS H 1 41 THR MG 6.000 . 6.000 4.569 3.729 6.107 0.107 8 0 "[ . 1]" 1
251 1 45 PRO HA 1 46 TYR H 3.630 . 3.630 3.353 2.363 3.601 . 0 0 "[ . 1]" 1
252 1 45 PRO HA 1 46 TYR QD 5.950 . 5.950 4.224 2.899 4.687 . 0 0 "[ . 1]" 1
253 1 45 PRO QB 1 46 TYR H 4.200 . 4.200 2.289 1.803 3.888 . 0 0 "[ . 1]" 1
254 1 45 PRO HB2 1 46 TYR H 4.850 . 4.850 2.358 1.813 4.425 . 0 0 "[ . 1]" 1
255 1 45 PRO QD 1 46 TYR H 4.210 . 4.210 3.464 2.846 4.626 0.416 4 0 "[ . 1]" 1
256 1 45 PRO QD 1 56 ASN HA 4.280 . 4.280 3.756 2.549 4.386 0.106 7 0 "[ . 1]" 1
257 1 45 PRO HD3 1 46 TYR H 4.850 . 4.850 4.476 4.176 5.152 0.302 4 0 "[ . 1]" 1
258 1 45 PRO QG 1 46 TYR H 5.020 . 5.020 3.280 1.796 4.828 0.004 6 0 "[ . 1]" 1
259 1 46 TYR HA 1 46 TYR QD 4.050 . 4.050 2.793 2.623 2.907 . 0 0 "[ . 1]" 1
260 1 46 TYR HA 1 47 ARG H 3.410 . 3.410 2.203 2.151 2.309 . 0 0 "[ . 1]" 1
261 1 46 TYR H 1 46 TYR QD 4.220 . 4.220 2.809 2.029 3.125 . 0 0 "[ . 1]" 1
262 1 46 TYR H 1 46 TYR QE 5.250 . 5.250 4.571 3.824 4.842 . 0 0 "[ . 1]" 1
263 1 46 TYR H 1 47 ARG H 5.320 . 5.320 4.408 4.322 4.623 . 0 0 "[ . 1]" 1
264 1 46 TYR H 1 47 ARG QB 5.480 . 5.480 4.866 4.601 5.568 0.088 3 0 "[ . 1]" 1
265 1 46 TYR H 1 55 PHE H 4.360 . 4.360 3.311 2.450 3.866 . 0 0 "[ . 1]" 1
266 1 46 TYR H 1 55 PHE HB3 5.030 . 5.030 5.104 4.815 5.289 0.259 7 0 "[ . 1]" 1
267 1 46 TYR H 1 56 ASN HA 5.020 . 5.020 4.235 3.331 4.807 . 0 0 "[ . 1]" 1
268 1 46 TYR QB 1 55 PHE H 5.040 . 5.040 3.608 3.053 4.070 . 0 0 "[ . 1]" 1
269 1 46 TYR QB 1 55 PHE QD 4.260 . 4.260 3.655 3.224 4.111 . 0 0 "[ . 1]" 1
270 1 46 TYR QB 1 55 PHE QE 6.000 . 6.000 5.536 5.022 6.076 0.076 4 0 "[ . 1]" 1
271 1 46 TYR QD 1 47 ARG H 6.000 . 6.000 4.084 3.799 4.326 . 0 0 "[ . 1]" 1
272 1 46 TYR QD 1 55 PHE H 4.550 . 4.550 4.702 4.658 4.770 0.220 2 0 "[ . 1]" 1
273 1 46 TYR QD 1 56 ASN HA 4.550 . 4.550 4.075 2.892 4.605 0.055 5 0 "[ . 1]" 1
274 1 46 TYR QD 1 57 ARG H 4.860 . 4.860 3.818 3.108 4.421 . 0 0 "[ . 1]" 1
275 1 46 TYR QD 1 58 PRO QD 5.630 . 5.630 3.878 3.549 4.663 . 0 0 "[ . 1]" 1
276 1 46 TYR QE 1 58 PRO QB 4.930 . 4.930 3.687 3.015 4.649 . 0 0 "[ . 1]" 1
277 1 46 TYR QE 1 58 PRO QD 4.150 . 4.150 2.638 2.347 3.996 . 0 0 "[ . 1]" 1
278 1 46 TYR QE 1 58 PRO QG 5.300 . 5.300 3.998 3.695 5.142 . 0 0 "[ . 1]" 1
279 1 47 ARG HA 1 48 CYS H 3.290 . 3.290 2.189 2.129 2.236 . 0 0 "[ . 1]" 1
280 1 47 ARG HA 1 48 CYS HB3 5.330 . 5.330 4.698 4.473 5.521 0.191 4 0 "[ . 1]" 1
281 1 47 ARG HA 1 48 CYS HB2 5.460 . 5.460 4.608 4.213 5.154 . 0 0 "[ . 1]" 1
282 1 47 ARG HA 1 53 ALA H 5.750 . 5.750 5.116 4.451 5.775 0.025 7 0 "[ . 1]" 1
283 1 47 ARG HA 1 53 ALA MB 5.720 . 5.720 4.576 3.523 4.855 . 0 0 "[ . 1]" 1
284 1 47 ARG HA 1 54 GLN QG 4.720 . 4.720 3.685 3.028 4.494 . 0 0 "[ . 1]" 1
285 1 47 ARG HA 1 55 PHE H 4.420 . 4.420 3.568 3.355 4.134 . 0 0 "[ . 1]" 1
286 1 47 ARG HA 1 55 PHE QD 5.530 . 5.530 3.380 2.661 4.436 . 0 0 "[ . 1]" 1
287 1 47 ARG HA 1 61 LEU HG 6.000 . 6.000 5.364 4.841 6.100 0.100 2 0 "[ . 1]" 1
288 1 47 ARG HA 1 61 LEU QD 6.000 . 6.000 3.902 3.494 4.372 . 0 0 "[ . 1]" 1
289 1 47 ARG H 1 47 ARG QB 3.870 . 3.870 2.700 2.634 3.106 . 0 0 "[ . 1]" 1
290 1 47 ARG H 1 47 ARG QG 4.810 . 4.810 3.919 2.140 4.138 . 0 0 "[ . 1]" 1
291 1 47 ARG H 1 48 CYS H 5.580 . 5.580 4.313 4.197 4.402 . 0 0 "[ . 1]" 1
292 1 47 ARG H 1 61 LEU HG 5.760 . 5.760 5.553 4.976 5.887 0.127 8 0 "[ . 1]" 1
293 1 47 ARG QB 1 48 CYS H 4.550 . 4.550 3.584 2.805 3.790 . 0 0 "[ . 1]" 1
294 1 47 ARG QB 1 54 GLN HA 4.950 . 4.950 3.482 2.987 3.851 . 0 0 "[ . 1]" 1
295 1 47 ARG QB 1 54 GLN QG 4.730 . 4.730 3.088 2.564 3.854 . 0 0 "[ . 1]" 1
296 1 47 ARG QB 1 55 PHE H 4.430 . 4.430 4.504 4.411 4.653 0.223 7 0 "[ . 1]" 1
297 1 47 ARG QD 1 48 CYS H 5.580 . 5.580 4.528 4.258 4.849 . 0 0 "[ . 1]" 1
298 1 47 ARG QD 1 52 GLY HA3 5.360 . 5.360 4.197 3.594 5.463 0.103 1 0 "[ . 1]" 1
299 1 47 ARG QG 1 48 CYS H 4.300 . 4.300 2.655 2.304 3.883 . 0 0 "[ . 1]" 1
300 1 47 ARG QG 1 52 GLY H 5.730 . 5.730 4.384 3.980 5.783 0.053 4 0 "[ . 1]" 1
301 1 47 ARG QG 1 52 GLY HA3 5.310 . 5.310 4.196 3.733 5.366 0.056 4 0 "[ . 1]" 1
302 1 47 ARG QG 1 54 GLN QG 4.470 . 4.470 2.849 2.287 4.359 . 0 0 "[ . 1]" 1
303 1 47 ARG QG 1 54 GLN HG3 5.170 . 5.170 3.331 2.758 5.298 0.128 4 0 "[ . 1]" 1
304 1 47 ARG QG 1 54 GLN HG2 5.170 . 5.170 3.340 2.443 4.637 . 0 0 "[ . 1]" 1
305 1 48 CYS HA 1 50 ILE H 4.650 . 4.650 3.657 3.494 3.733 . 0 0 "[ . 1]" 1
306 1 48 CYS HA 1 51 CYS H 6.000 . 6.000 4.518 4.294 5.164 . 0 0 "[ . 1]" 1
307 1 48 CYS HA 1 61 LEU QD 4.000 . 4.000 3.169 2.692 3.889 . 0 0 "[ . 1]" 1
308 1 48 CYS H 1 48 CYS HB3 3.830 . 3.830 2.556 2.311 3.546 . 0 0 "[ . 1]" 1
309 1 48 CYS H 1 48 CYS HB2 3.620 . 3.620 2.703 2.254 2.934 . 0 0 "[ . 1]" 1
310 1 48 CYS H 1 52 GLY H 5.460 . 5.460 3.862 3.526 4.388 . 0 0 "[ . 1]" 1
311 1 48 CYS H 1 52 GLY HA3 5.790 . 5.790 5.270 4.913 5.734 . 0 0 "[ . 1]" 1
312 1 48 CYS H 1 53 ALA H 4.910 . 4.910 3.387 2.933 4.031 . 0 0 "[ . 1]" 1
313 1 48 CYS H 1 53 ALA MB 4.280 . 4.280 3.512 2.983 3.819 . 0 0 "[ . 1]" 1
314 1 48 CYS H 1 54 GLN HA 4.410 . 4.410 3.924 3.221 4.688 0.278 4 0 "[ . 1]" 1
315 1 48 CYS H 1 61 LEU QD 4.850 . 4.850 3.797 3.570 4.365 . 0 0 "[ . 1]" 1
316 1 48 CYS HB3 1 53 ALA H 4.520 . 4.520 2.492 2.142 4.703 0.183 4 0 "[ . 1]" 1
317 1 48 CYS HB3 1 53 ALA MB 4.350 . 4.350 2.993 2.688 4.520 0.170 4 0 "[ . 1]" 1
318 1 48 CYS HB3 1 61 LEU QD 3.990 . 3.990 4.148 4.011 4.306 0.316 6 0 "[ . 1]" 1
319 1 48 CYS HB3 1 64 HIS HD2 4.280 . 4.280 4.090 3.515 4.400 0.120 4 0 "[ . 1]" 1
320 1 48 CYS HB2 1 50 ILE H 5.500 . 5.500 4.614 2.739 4.993 . 0 0 "[ . 1]" 1
321 1 48 CYS HB2 1 50 ILE MD 4.360 . 4.360 4.580 4.230 4.789 0.429 2 0 "[ . 1]" 1
322 1 48 CYS HB2 1 51 CYS H 4.770 . 4.770 4.106 2.459 4.563 . 0 0 "[ . 1]" 1
323 1 48 CYS HB2 1 52 GLY H 4.220 . 4.220 3.768 2.453 4.010 . 0 0 "[ . 1]" 1
324 1 48 CYS HB2 1 53 ALA H 3.580 . 3.580 3.687 3.218 3.867 0.287 1 0 "[ . 1]" 1
325 1 48 CYS HB2 1 53 ALA MB 4.350 . 4.350 3.276 2.384 3.837 . 0 0 "[ . 1]" 1
326 1 48 CYS HB2 1 64 HIS HD2 5.000 . 5.000 3.086 2.426 4.974 . 0 0 "[ . 1]" 1
327 1 49 ASN HA 1 51 CYS H 6.000 . 6.000 4.568 4.380 5.230 . 0 0 "[ . 1]" 1
328 1 49 ASN HA 1 52 GLY H 5.120 . 5.120 4.995 4.660 5.188 0.068 4 0 "[ . 1]" 1
329 1 49 ASN H 1 50 ILE H 4.550 . 4.550 2.600 2.492 2.695 . 0 0 "[ . 1]" 1
330 1 49 ASN QB 1 50 ILE H 4.730 . 4.730 2.990 2.617 3.587 . 0 0 "[ . 1]" 1
331 1 50 ILE HA 1 50 ILE MD 4.300 . 4.300 3.565 2.821 3.923 . 0 0 "[ . 1]" 1
332 1 50 ILE HB 1 51 CYS H 3.550 . 3.550 2.476 2.066 2.619 . 0 0 "[ . 1]" 1
333 1 50 ILE HB 1 52 GLY H 5.140 . 5.140 4.816 4.335 5.058 . 0 0 "[ . 1]" 1
334 1 50 ILE HB 1 68 HIS HD2 4.920 . 4.920 4.145 2.981 5.115 0.195 2 0 "[ . 1]" 1
335 1 50 ILE H 1 50 ILE HB 3.300 . 3.300 2.547 2.393 2.625 . 0 0 "[ . 1]" 1
336 1 50 ILE H 1 50 ILE MD 4.750 . 4.750 2.495 1.708 3.501 0.092 9 0 "[ . 1]" 1
337 1 50 ILE H 1 50 ILE QG 3.750 . 3.750 2.395 1.861 3.187 . 0 0 "[ . 1]" 1
338 1 50 ILE H 1 50 ILE MG 4.570 . 4.570 3.757 3.740 3.789 . 0 0 "[ . 1]" 1
339 1 50 ILE H 1 51 CYS H 3.540 . 3.540 2.743 2.720 2.790 . 0 0 "[ . 1]" 1
340 1 50 ILE H 1 52 GLY H 4.760 . 4.760 4.622 3.997 4.833 0.073 10 0 "[ . 1]" 1
341 1 50 ILE MD 1 51 CYS H 5.350 . 5.350 3.872 3.461 4.224 . 0 0 "[ . 1]" 1
342 1 50 ILE MD 1 68 HIS HD2 4.840 . 4.840 3.363 2.376 5.369 0.529 7 1 "[ . + 1]" 1
343 1 50 ILE QG 1 51 CYS H 5.140 . 5.140 4.147 3.877 4.471 . 0 0 "[ . 1]" 1
344 1 50 ILE MD 1 50 ILE MG 3.580 . 3.580 2.598 1.905 3.282 . 0 0 "[ . 1]" 1
345 1 50 ILE MG 1 51 CYS HA 5.230 . 5.230 3.751 3.520 3.904 . 0 0 "[ . 1]" 1
346 1 50 ILE MG 1 51 CYS H 4.240 . 4.240 3.384 2.960 3.552 . 0 0 "[ . 1]" 1
347 1 50 ILE MG 1 51 CYS QB 4.420 . 4.420 3.932 2.954 4.394 . 0 0 "[ . 1]" 1
348 1 50 ILE MG 1 68 HIS HD2 5.120 . 5.120 4.263 3.086 5.138 0.018 4 0 "[ . 1]" 1
349 1 51 CYS H 1 51 CYS QB 3.890 . 3.890 2.658 2.430 3.031 . 0 0 "[ . 1]" 1
350 1 51 CYS H 1 52 GLY HA3 4.920 . 4.920 4.916 4.792 5.011 0.091 3 0 "[ . 1]" 1
351 1 51 CYS H 1 52 GLY HA2 5.310 . 5.310 4.358 4.185 4.511 . 0 0 "[ . 1]" 1
352 1 51 CYS QB 1 52 GLY H 4.920 . 4.920 2.306 1.889 3.195 . 0 0 "[ . 1]" 1
353 1 51 CYS QB 1 53 ALA H 6.000 . 6.000 2.913 2.532 3.745 . 0 0 "[ . 1]" 1
354 1 51 CYS QB 1 68 HIS HE1 4.700 . 4.700 4.393 2.768 5.237 0.537 2 1 "[ + . 1]" 1
355 1 52 GLY H 1 53 ALA H 3.860 . 3.860 1.811 1.718 1.973 0.082 8 0 "[ . 1]" 1
356 1 52 GLY H 1 53 ALA MB 5.470 . 5.470 3.551 3.467 3.696 . 0 0 "[ . 1]" 1
357 1 52 GLY HA2 1 53 ALA MB 6.000 . 6.000 4.770 4.611 4.836 . 0 0 "[ . 1]" 1
358 1 53 ALA HA 1 54 GLN H 3.070 . 3.070 2.243 2.150 2.579 . 0 0 "[ . 1]" 1
359 1 53 ALA HA 1 54 GLN HB3 5.470 . 5.470 5.638 5.606 5.664 0.194 2 0 "[ . 1]" 1
360 1 53 ALA HA 1 54 GLN QG 5.040 . 5.040 3.757 3.437 4.517 . 0 0 "[ . 1]" 1
361 1 53 ALA H 1 53 ALA MB 3.220 . 3.220 2.205 2.104 2.298 . 0 0 "[ . 1]" 1
362 1 53 ALA H 1 54 GLN H 4.770 . 4.770 4.586 4.556 4.608 . 0 0 "[ . 1]" 1
363 1 53 ALA MB 1 54 GLN H 3.770 . 3.770 2.703 2.109 2.920 . 0 0 "[ . 1]" 1
364 1 53 ALA MB 1 54 GLN QG 5.480 . 5.480 4.565 4.182 5.110 . 0 0 "[ . 1]" 1
365 1 53 ALA MB 1 55 PHE H 5.200 . 5.200 5.182 4.998 5.293 0.093 10 0 "[ . 1]" 1
366 1 53 ALA MB 1 55 PHE QE 4.290 . 4.290 2.239 2.095 2.379 . 0 0 "[ . 1]" 1
367 1 54 GLN HA 1 55 PHE H 3.290 . 3.290 2.217 2.173 2.250 . 0 0 "[ . 1]" 1
368 1 54 GLN HA 1 55 PHE QD 4.860 . 4.860 3.517 3.212 3.918 . 0 0 "[ . 1]" 1
369 1 54 GLN H 1 54 GLN HB3 3.640 . 3.640 3.676 3.619 3.826 0.186 4 0 "[ . 1]" 1
370 1 54 GLN H 1 54 GLN HB2 4.380 . 4.380 2.503 2.397 2.766 . 0 0 "[ . 1]" 1
371 1 54 GLN H 1 54 GLN QG 4.110 . 4.110 2.858 2.556 3.371 . 0 0 "[ . 1]" 1
372 1 54 GLN H 1 55 PHE H 5.910 . 5.910 4.509 4.299 4.582 . 0 0 "[ . 1]" 1
373 1 54 GLN HB2 1 55 PHE H 4.270 . 4.270 4.072 3.869 4.213 . 0 0 "[ . 1]" 1
374 1 55 PHE HA 1 57 ARG H 4.040 . 4.040 3.629 3.488 3.735 . 0 0 "[ . 1]" 1
375 1 55 PHE H 1 55 PHE HB3 4.040 . 4.040 3.814 3.739 3.904 . 0 0 "[ . 1]" 1
376 1 55 PHE H 1 55 PHE QD 4.620 . 4.620 3.131 2.763 3.578 . 0 0 "[ . 1]" 1
377 1 55 PHE HB3 1 57 ARG H 4.380 . 4.380 2.452 2.230 2.628 . 0 0 "[ . 1]" 1
378 1 55 PHE HB3 1 61 LEU HG 4.870 . 4.870 4.610 4.072 5.154 0.284 3 0 "[ . 1]" 1
379 1 55 PHE HB3 1 61 LEU H 5.050 . 5.050 3.845 3.539 4.428 . 0 0 "[ . 1]" 1
380 1 55 PHE HB3 1 61 LEU QD 4.990 . 4.990 3.754 2.338 4.735 . 0 0 "[ . 1]" 1
381 1 55 PHE HB2 1 57 ARG H 3.830 . 3.830 3.706 3.364 3.920 0.090 1 0 "[ . 1]" 1
382 1 55 PHE HB2 1 60 ASN QB 4.330 . 4.330 4.302 4.137 4.424 0.094 1 0 "[ . 1]" 1
383 1 55 PHE QD 1 61 LEU HA 4.980 . 4.980 3.796 3.222 4.513 . 0 0 "[ . 1]" 1
384 1 55 PHE QD 1 61 LEU HG 4.530 . 4.530 3.269 2.388 4.654 0.124 1 0 "[ . 1]" 1
385 1 55 PHE QD 1 61 LEU QD 4.190 . 4.190 2.734 2.120 3.565 . 0 0 "[ . 1]" 1
386 1 55 PHE QE 1 60 ASN QB 6.000 . 6.000 3.293 2.422 4.071 . 0 0 "[ . 1]" 1
387 1 55 PHE QE 1 61 LEU QD 5.160 . 5.160 3.282 2.611 4.077 . 0 0 "[ . 1]" 1
388 1 56 ASN H 1 57 ARG H 4.960 . 4.960 2.256 2.068 2.396 . 0 0 "[ . 1]" 1
389 1 56 ASN QB 1 57 ARG H 4.470 . 4.470 3.335 3.103 3.834 . 0 0 "[ . 1]" 1
390 1 57 ARG H 1 58 PRO QD 5.050 . 5.050 4.319 4.246 4.360 . 0 0 "[ . 1]" 1
391 1 57 ARG H 1 60 ASN QB 4.240 . 4.240 3.506 3.250 3.920 . 0 0 "[ . 1]" 1
392 1 57 ARG H 1 61 LEU H 5.380 . 5.380 4.888 4.693 5.363 . 0 0 "[ . 1]" 1
393 1 58 PRO HA 1 60 ASN H 5.070 . 5.070 4.307 3.931 4.480 . 0 0 "[ . 1]" 1
394 1 58 PRO HA 1 61 LEU H 4.210 . 4.210 3.260 3.168 3.324 . 0 0 "[ . 1]" 1
395 1 58 PRO HA 1 61 LEU HB2 4.950 . 4.950 2.694 2.404 3.234 . 0 0 "[ . 1]" 1
396 1 58 PRO HA 1 61 LEU HB3 4.860 . 4.860 3.333 2.807 4.782 . 0 0 "[ . 1]" 1
397 1 58 PRO HA 1 62 LYS H 5.160 . 5.160 4.218 3.846 4.911 . 0 0 "[ . 1]" 1
398 1 58 PRO QB 1 59 ALA MB 5.140 . 5.140 4.448 4.366 4.555 . 0 0 "[ . 1]" 1
399 1 58 PRO QD 1 59 ALA MB 5.120 . 5.120 3.834 3.737 3.911 . 0 0 "[ . 1]" 1
400 1 59 ALA HA 1 61 LEU H 5.100 . 5.100 4.309 4.032 4.472 . 0 0 "[ . 1]" 1
401 1 59 ALA HA 1 62 LYS QB 4.740 . 4.740 2.856 2.508 3.418 . 0 0 "[ . 1]" 1
402 1 59 ALA HA 1 62 LYS QD 5.380 . 5.380 4.080 3.527 4.951 . 0 0 "[ . 1]" 1
403 1 59 ALA HA 1 62 LYS QE 5.560 . 5.560 3.607 2.145 5.629 0.069 3 0 "[ . 1]" 1
404 1 59 ALA H 1 60 ASN H 6.000 . 6.000 2.713 2.563 2.813 . 0 0 "[ . 1]" 1
405 1 59 ALA MB 1 60 ASN H 3.980 . 3.980 2.458 2.276 2.750 . 0 0 "[ . 1]" 1
406 1 59 ALA MB 1 61 LEU H 5.320 . 5.320 4.410 4.245 4.524 . 0 0 "[ . 1]" 1
407 1 59 ALA MB 1 62 LYS QB 5.510 . 5.510 3.995 3.769 4.372 . 0 0 "[ . 1]" 1
408 1 59 ALA MB 1 63 THR H 5.370 . 5.370 4.795 4.610 5.026 . 0 0 "[ . 1]" 1
409 1 60 ASN HA 1 62 LYS H 5.470 . 5.470 4.455 4.279 4.617 . 0 0 "[ . 1]" 1
410 1 60 ASN HA 1 63 THR HB 4.280 . 4.280 3.035 2.377 4.315 0.035 1 0 "[ . 1]" 1
411 1 60 ASN HA 1 63 THR H 4.250 . 4.250 3.427 3.256 3.648 . 0 0 "[ . 1]" 1
412 1 60 ASN HA 1 64 HIS H 5.120 . 5.120 4.304 3.823 4.773 . 0 0 "[ . 1]" 1
413 1 60 ASN H 1 60 ASN QB 3.580 . 3.580 2.353 2.253 2.492 . 0 0 "[ . 1]" 1
414 1 60 ASN H 1 61 LEU H 3.470 . 3.470 2.619 2.561 2.677 . 0 0 "[ . 1]" 1
415 1 60 ASN H 1 62 LYS H 4.970 . 4.970 4.224 4.119 4.495 . 0 0 "[ . 1]" 1
416 1 60 ASN H 1 62 LYS QB 5.750 . 5.750 4.938 4.672 5.437 . 0 0 "[ . 1]" 1
417 1 60 ASN QB 1 61 LEU H 3.990 . 3.990 2.660 2.535 2.855 . 0 0 "[ . 1]" 1
418 1 61 LEU HA 1 61 LEU QD 3.670 . 3.670 2.287 1.997 2.593 . 0 0 "[ . 1]" 1
419 1 61 LEU HA 1 63 THR H 5.060 . 5.060 4.310 4.119 4.522 . 0 0 "[ . 1]" 1
420 1 61 LEU HA 1 64 HIS H 5.400 . 5.400 3.180 3.000 3.416 . 0 0 "[ . 1]" 1
421 1 61 LEU HA 1 65 THR MG 5.160 . 5.160 3.824 3.603 3.960 . 0 0 "[ . 1]" 1
422 1 61 LEU HG 1 62 LYS HA 6.000 . 6.000 6.085 5.880 6.498 0.498 2 0 "[ . 1]" 1
423 1 61 LEU HG 1 62 LYS H 4.860 . 4.860 4.979 4.921 5.033 0.173 3 0 "[ . 1]" 1
424 1 61 LEU H 1 61 LEU HG 5.270 . 5.270 4.131 3.721 4.556 . 0 0 "[ . 1]" 1
425 1 61 LEU H 1 61 LEU HB2 3.650 . 3.650 2.204 2.141 2.357 . 0 0 "[ . 1]" 1
426 1 61 LEU H 1 61 LEU HB3 3.760 . 3.760 3.049 2.940 3.593 . 0 0 "[ . 1]" 1
427 1 61 LEU H 1 62 LYS H 3.500 . 3.500 2.654 2.608 2.732 . 0 0 "[ . 1]" 1
428 1 61 LEU H 1 63 THR H 5.070 . 5.070 4.071 3.982 4.164 . 0 0 "[ . 1]" 1
429 1 61 LEU H 1 65 THR MG 5.980 . 5.980 5.356 5.209 5.504 . 0 0 "[ . 1]" 1
430 1 61 LEU HB2 1 62 LYS H 4.470 . 4.470 3.362 2.673 3.500 . 0 0 "[ . 1]" 1
431 1 61 LEU HB2 1 65 THR MG 5.180 . 5.180 4.695 4.377 4.860 . 0 0 "[ . 1]" 1
432 1 61 LEU HB3 1 62 LYS H 3.660 . 3.660 2.692 2.485 3.479 . 0 0 "[ . 1]" 1
433 1 61 LEU HB3 1 65 THR MG 4.410 . 4.410 3.481 3.062 3.781 . 0 0 "[ . 1]" 1
434 1 61 LEU QD 1 62 LYS HA 5.210 . 5.210 3.761 3.458 5.040 . 0 0 "[ . 1]" 1
435 1 61 LEU QD 1 64 HIS H 5.350 . 5.350 3.893 3.696 4.265 . 0 0 "[ . 1]" 1
436 1 61 LEU QD 1 64 HIS HD2 4.080 . 4.080 2.880 2.326 3.355 . 0 0 "[ . 1]" 1
437 1 61 LEU QD 1 65 THR H 4.740 . 4.740 3.189 2.870 4.224 . 0 0 "[ . 1]" 1
438 1 61 LEU QD 1 65 THR MG 3.490 . 3.490 2.023 1.834 3.227 . 0 0 "[ . 1]" 1
439 1 62 LYS HA 1 62 LYS QE 5.870 . 5.870 4.474 3.927 4.975 . 0 0 "[ . 1]" 1
440 1 62 LYS HA 1 65 THR HB 4.990 . 4.990 4.230 4.133 4.445 . 0 0 "[ . 1]" 1
441 1 62 LYS HA 1 65 THR H 4.480 . 4.480 3.362 3.241 3.702 . 0 0 "[ . 1]" 1
442 1 62 LYS HA 1 65 THR MG 4.330 . 4.330 2.494 2.307 3.353 . 0 0 "[ . 1]" 1
443 1 62 LYS H 1 62 LYS QB 3.810 . 3.810 2.269 2.214 2.414 . 0 0 "[ . 1]" 1
444 1 62 LYS H 1 62 LYS QE 5.610 . 5.610 4.602 3.643 5.962 0.352 1 0 "[ . 1]" 1
445 1 62 LYS H 1 62 LYS QG 4.500 . 4.500 3.434 2.218 3.950 . 0 0 "[ . 1]" 1
446 1 62 LYS H 1 63 THR HA 6.000 . 6.000 5.323 5.240 5.438 . 0 0 "[ . 1]" 1
447 1 62 LYS H 1 64 HIS H 5.000 . 5.000 3.935 3.818 4.078 . 0 0 "[ . 1]" 1
448 1 62 LYS H 1 65 THR H 5.540 . 5.540 4.525 4.486 4.576 . 0 0 "[ . 1]" 1
449 1 62 LYS H 1 65 THR MG 4.430 . 4.430 3.994 3.679 4.559 0.129 2 0 "[ . 1]" 1
450 1 62 LYS QB 1 64 HIS H 5.750 . 5.750 4.508 4.416 4.655 . 0 0 "[ . 1]" 1
451 1 62 LYS QE 1 63 THR H 5.170 . 5.170 4.889 4.075 5.381 0.211 8 0 "[ . 1]" 1
452 1 62 LYS QG 1 63 THR H 5.680 . 5.680 3.774 3.456 4.094 . 0 0 "[ . 1]" 1
453 1 63 THR HA 1 66 ARG H 4.820 . 4.820 3.614 3.496 3.875 . 0 0 "[ . 1]" 1
454 1 63 THR HA 1 66 ARG QD 5.190 . 5.190 3.747 2.862 4.463 . 0 0 "[ . 1]" 1
455 1 63 THR HB 1 64 HIS H 3.810 . 3.810 2.875 2.509 3.811 0.001 1 0 "[ . 1]" 1
456 1 63 THR H 1 63 THR HB 3.480 . 3.480 2.695 2.460 3.566 0.086 1 0 "[ . 1]" 1
457 1 63 THR H 1 63 THR MG 4.220 . 4.220 3.577 2.170 3.751 . 0 0 "[ . 1]" 1
458 1 63 THR H 1 64 HIS H 3.690 . 3.690 2.547 2.498 2.598 . 0 0 "[ . 1]" 1
459 1 63 THR H 1 65 THR H 5.260 . 5.260 4.062 3.983 4.225 . 0 0 "[ . 1]" 1
460 1 63 THR H 1 66 ARG H 5.460 . 5.460 4.890 4.746 5.113 . 0 0 "[ . 1]" 1
461 1 63 THR MG 1 64 HIS H 4.570 . 4.570 3.773 3.608 3.950 . 0 0 "[ . 1]" 1
462 1 63 THR MG 1 66 ARG QB 4.460 . 4.460 3.622 3.212 4.271 . 0 0 "[ . 1]" 1
463 1 63 THR MG 1 66 ARG QD 4.790 . 4.790 3.576 2.496 4.376 . 0 0 "[ . 1]" 1
464 1 64 HIS HA 1 67 ILE H 4.590 . 4.590 3.608 3.364 4.004 . 0 0 "[ . 1]" 1
465 1 64 HIS HA 1 67 ILE MG 4.900 . 4.900 4.238 3.176 5.041 0.141 2 0 "[ . 1]" 1
466 1 64 HIS H 1 64 HIS QB 2.990 . 2.990 2.258 2.125 2.291 . 0 0 "[ . 1]" 1
467 1 64 HIS H 1 64 HIS HB3 3.550 . 3.550 2.463 2.171 2.582 . 0 0 "[ . 1]" 1
468 1 64 HIS H 1 64 HIS HB2 3.550 . 3.550 2.672 2.535 3.018 . 0 0 "[ . 1]" 1
469 1 64 HIS H 1 64 HIS HD2 5.870 . 5.870 5.070 4.643 5.259 . 0 0 "[ . 1]" 1
470 1 64 HIS H 1 65 THR H 3.860 . 3.860 2.485 2.355 2.665 . 0 0 "[ . 1]" 1
471 1 64 HIS H 1 65 THR MG 5.470 . 5.470 4.024 3.838 4.589 . 0 0 "[ . 1]" 1
472 1 64 HIS H 1 66 ARG QB 6.000 . 6.000 4.684 4.504 4.919 . 0 0 "[ . 1]" 1
473 1 64 HIS QB 1 65 THR H 3.580 . 3.580 2.575 2.435 2.655 . 0 0 "[ . 1]" 1
474 1 64 HIS QB 1 65 THR MG 5.500 . 5.500 3.329 3.100 3.526 . 0 0 "[ . 1]" 1
475 1 64 HIS QB 1 67 ILE MG 5.600 . 5.600 5.344 4.542 5.825 0.225 2 0 "[ . 1]" 1
476 1 64 HIS HD2 1 65 THR HA 4.390 . 4.390 3.915 2.870 4.296 . 0 0 "[ . 1]" 1
477 1 64 HIS HD2 1 65 THR H 5.160 . 5.160 4.127 3.434 4.509 . 0 0 "[ . 1]" 1
478 1 64 HIS HD2 1 65 THR MG 4.650 . 4.650 3.559 2.692 3.947 . 0 0 "[ . 1]" 1
479 1 64 HIS HE1 1 67 ILE MD 4.310 . 4.310 3.002 2.446 3.687 . 0 0 "[ . 1]" 1
480 1 65 THR HA 1 67 ILE H 4.810 . 4.810 3.961 3.663 4.075 . 0 0 "[ . 1]" 1
481 1 65 THR HA 1 68 HIS H 4.580 . 4.580 3.226 3.013 3.360 . 0 0 "[ . 1]" 1
482 1 65 THR HA 1 68 HIS HD2 4.080 . 4.080 2.828 2.434 4.110 0.030 2 0 "[ . 1]" 1
483 1 65 THR HB 1 66 ARG H 4.580 . 4.580 3.901 3.416 4.132 . 0 0 "[ . 1]" 1
484 1 65 THR H 1 65 THR HB 3.990 . 3.990 3.615 3.595 3.628 . 0 0 "[ . 1]" 1
485 1 65 THR H 1 65 THR MG 3.730 . 3.730 2.238 2.157 2.474 . 0 0 "[ . 1]" 1
486 1 65 THR H 1 66 ARG H 3.740 . 3.740 2.652 2.566 2.808 . 0 0 "[ . 1]" 1
487 1 65 THR H 1 66 ARG QB 5.190 . 5.190 4.410 4.315 4.720 . 0 0 "[ . 1]" 1
488 1 65 THR H 1 67 ILE H 5.040 . 5.040 4.394 4.187 4.744 . 0 0 "[ . 1]" 1
489 1 65 THR H 1 68 HIS HD2 6.000 . 6.000 5.114 4.565 6.069 0.069 2 0 "[ . 1]" 1
490 1 65 THR MG 1 68 HIS HD2 4.910 . 4.910 3.899 3.200 5.408 0.498 2 0 "[ . 1]" 1
491 1 66 ARG HA 1 68 HIS H 4.760 . 4.760 4.459 4.358 4.650 . 0 0 "[ . 1]" 1
492 1 66 ARG HA 1 69 SER H 4.910 . 4.910 3.563 3.330 4.433 . 0 0 "[ . 1]" 1
493 1 66 ARG H 1 66 ARG QD 4.930 . 4.930 4.405 3.819 4.686 . 0 0 "[ . 1]" 1
494 1 66 ARG H 1 67 ILE H 3.710 . 3.710 2.772 2.688 2.920 . 0 0 "[ . 1]" 1
495 1 66 ARG H 1 67 ILE MD 6.000 . 6.000 5.305 5.046 6.393 0.393 7 0 "[ . 1]" 1
496 1 66 ARG QB 1 67 ILE H 4.350 . 4.350 2.658 2.442 2.766 . 0 0 "[ . 1]" 1
497 1 66 ARG QD 1 67 ILE H 5.530 . 5.530 4.727 3.289 5.202 . 0 0 "[ . 1]" 1
498 1 66 ARG QD 1 67 ILE MG 6.000 . 6.000 5.572 4.357 6.449 0.449 7 0 "[ . 1]" 1
499 1 67 ILE HA 1 67 ILE MD 4.740 . 4.740 3.937 3.715 4.189 . 0 0 "[ . 1]" 1
500 1 67 ILE HB 1 67 ILE MD 3.740 . 3.740 2.342 2.274 2.488 . 0 0 "[ . 1]" 1
501 1 67 ILE HB 1 68 HIS H 4.810 . 4.810 3.124 2.590 3.944 . 0 0 "[ . 1]" 1
502 1 67 ILE H 1 67 ILE HB 3.630 . 3.630 2.862 2.334 3.632 0.002 1 0 "[ . 1]" 1
503 1 67 ILE H 1 67 ILE MD 4.720 . 4.720 3.565 3.426 4.291 . 0 0 "[ . 1]" 1
504 1 67 ILE H 1 67 ILE QG 4.650 . 4.650 2.330 1.904 3.973 . 0 0 "[ . 1]" 1
505 1 67 ILE H 1 67 ILE MG 3.640 . 3.640 3.056 1.953 3.764 0.124 8 0 "[ . 1]" 1
506 1 67 ILE H 1 68 HIS H 3.590 . 3.590 2.670 2.587 2.759 . 0 0 "[ . 1]" 1
507 1 67 ILE MD 1 68 HIS H 4.350 . 4.350 4.231 3.739 4.513 0.163 2 0 "[ . 1]" 1
508 1 67 ILE QG 1 68 HIS H 4.980 . 4.980 3.350 1.949 4.181 . 0 0 "[ . 1]" 1
509 1 67 ILE MG 1 68 HIS H 4.710 . 4.710 3.363 1.752 3.669 0.048 7 0 "[ . 1]" 1
510 1 67 ILE MG 1 68 HIS HD2 5.840 . 5.840 4.962 2.264 5.846 0.006 6 0 "[ . 1]" 1
511 1 67 ILE MG 1 68 HIS HE1 5.120 . 5.120 5.002 4.422 5.837 0.717 2 1 "[ + . 1]" 1
512 1 68 HIS H 1 68 HIS HD2 5.310 . 5.310 3.531 2.793 3.835 . 0 0 "[ . 1]" 1
513 1 68 HIS H 1 69 SER H 3.950 . 3.950 2.628 2.473 3.029 . 0 0 "[ . 1]" 1
514 1 69 SER HA 1 71 GLU H 5.210 . 5.210 4.454 3.376 5.251 0.041 2 0 "[ . 1]" 1
515 1 69 SER H 1 70 GLY H 5.200 . 5.200 3.699 2.734 4.644 . 0 0 "[ . 1]" 1
516 1 69 SER QB 1 70 GLY H 5.370 . 5.370 3.379 2.577 4.044 . 0 0 "[ . 1]" 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 20
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 30.022
_Distance_constraint_stats_list.Viol_max 0.046
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0150
_Distance_constraint_stats_list.Viol_average_violations_only 0.0250
_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 20 CYS 0.420 0.044 10 0 "[ . 1]"
1 23 CYS 0.421 0.041 10 0 "[ . 1]"
1 36 HIS 0.364 0.037 6 0 "[ . 1]"
1 40 HIS 0.328 0.036 4 0 "[ . 1]"
1 48 CYS 0.435 0.046 4 0 "[ . 1]"
1 51 CYS 0.435 0.043 3 0 "[ . 1]"
1 64 HIS 0.344 0.035 2 0 "[ . 1]"
1 68 HIS 0.341 0.034 10 0 "[ . 1]"
2 1 ZN 1.462 0.044 10 0 "[ . 1]"
3 1 ZN 1.456 0.046 4 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 20 CYS SG 2 1 ZN ZN 2.320 2.320 2.320 2.361 2.358 2.364 0.044 10 0 "[ . 1]" 2
2 1 23 CYS SG 2 1 ZN ZN 2.320 2.320 2.320 2.359 2.355 2.361 0.041 10 0 "[ . 1]" 2
3 1 36 HIS NE2 2 1 ZN ZN 2.120 2.120 2.120 2.155 2.154 2.157 0.037 6 0 "[ . 1]" 2
4 1 40 HIS NE2 2 1 ZN ZN 2.120 2.120 2.120 2.151 2.148 2.156 0.036 4 0 "[ . 1]" 2
5 1 48 CYS SG 3 1 ZN ZN 2.320 2.320 2.320 2.361 2.358 2.366 0.046 4 0 "[ . 1]" 2
6 1 51 CYS SG 3 1 ZN ZN 2.320 2.320 2.320 2.359 2.355 2.363 0.043 3 0 "[ . 1]" 2
7 1 64 HIS NE2 3 1 ZN ZN 2.120 2.120 2.120 2.153 2.151 2.155 0.035 2 0 "[ . 1]" 2
8 1 68 HIS NE2 3 1 ZN ZN 2.120 2.120 2.120 2.152 2.148 2.154 0.034 10 0 "[ . 1]" 2
9 1 36 HIS NE2 1 40 HIS NE2 3.500 3.100 3.500 3.341 3.152 3.501 0.001 5 0 "[ . 1]" 2
10 1 20 CYS SG 1 36 HIS NE2 3.800 3.400 3.800 3.622 3.461 3.767 . 0 0 "[ . 1]" 2
11 1 23 CYS SG 1 36 HIS NE2 3.800 3.400 3.800 3.763 3.530 3.805 0.005 2 0 "[ . 1]" 2
12 1 20 CYS SG 1 40 HIS NE2 3.800 3.400 3.800 3.732 3.464 3.802 0.002 3 0 "[ . 1]" 2
13 1 23 CYS SG 1 40 HIS NE2 3.800 3.400 3.800 3.748 3.607 3.803 0.003 2 0 "[ . 1]" 2
14 1 20 CYS SG 1 23 CYS SG 3.900 3.600 3.900 3.878 3.676 3.903 0.003 3 0 "[ . 1]" 2
15 1 64 HIS NE2 1 68 HIS NE2 3.500 3.100 3.500 3.223 3.112 3.491 . 0 0 "[ . 1]" 2
16 1 48 CYS SG 1 64 HIS NE2 3.800 3.400 3.800 3.733 3.629 3.790 . 0 0 "[ . 1]" 2
17 1 51 CYS SG 1 64 HIS NE2 3.800 3.400 3.800 3.721 3.400 3.806 0.006 4 0 "[ . 1]" 2
18 1 48 CYS SG 1 68 HIS NE2 3.800 3.400 3.800 3.785 3.719 3.804 0.004 9 0 "[ . 1]" 2
19 1 51 CYS SG 1 68 HIS NE2 3.800 3.400 3.800 3.717 3.517 3.806 0.006 7 0 "[ . 1]" 2
20 1 48 CYS SG 1 51 CYS SG 3.900 3.600 3.900 3.893 3.864 3.904 0.004 6 0 "[ . 1]" 2
stop_
save_
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