NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645492 |
6urp   |
16667 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6urp
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 441
_Distance_constraint_stats_list.Viol_count 531
_Distance_constraint_stats_list.Viol_total 1351.254
_Distance_constraint_stats_list.Viol_max 0.831
_Distance_constraint_stats_list.Viol_rms 0.0411
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.1272
_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 SER 0.119 0.082 20 0 "[ . 1 . 2]"
1 2 GLU 0.655 0.266 4 0 "[ . 1 . 2]"
1 3 PRO 1.851 0.266 4 0 "[ . 1 . 2]"
1 4 ASP 7.212 0.592 1 4 "[+ .-** 1 . 2]"
1 5 GLU 5.600 0.592 1 4 "[+ .-** 1 . 2]"
1 6 ILE 2.062 0.439 7 0 "[ . 1 . 2]"
1 7 CYS 3.269 0.171 19 0 "[ . 1 . 2]"
1 8 ARG 0.398 0.113 9 0 "[ . 1 . 2]"
1 9 ALA 0.439 0.439 7 0 "[ . 1 . 2]"
1 10 ARG 1.704 0.306 3 0 "[ . 1 . 2]"
1 11 MET 2.904 0.656 2 1 "[ + . 1 . 2]"
1 12 THR 2.925 0.167 14 0 "[ . 1 . 2]"
1 13 HIS 0.189 0.159 14 0 "[ . 1 . 2]"
1 14 LYS 3.881 0.167 14 0 "[ . 1 . 2]"
1 15 GLU 4.387 0.206 15 0 "[ . 1 . 2]"
1 16 PHE 1.573 0.656 2 1 "[ + . 1 . 2]"
1 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 1.469 0.121 19 0 "[ . 1 . 2]"
1 19 LYS 3.696 0.325 4 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 VAL 2.898 0.161 19 0 "[ . 1 . 2]"
1 23 CYS 0.523 0.338 10 0 "[ . 1 . 2]"
1 24 ASN 4.233 0.517 16 2 "[ . 1 - .+ 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 1.280 0.134 17 0 "[ . 1 . 2]"
1 27 GLY 0.631 0.170 10 0 "[ . 1 . 2]"
1 28 ASP 0.631 0.170 10 0 "[ . 1 . 2]"
1 29 GLN 11.455 0.335 17 0 "[ . 1 . 2]"
1 30 VAL 8.156 0.517 16 2 "[ . 1 - .+ 2]"
1 31 ALA 0.152 0.077 10 0 "[ . 1 . 2]"
1 32 ALA 7.790 0.336 19 0 "[ . 1 . 2]"
1 33 CYS 2.944 0.215 12 0 "[ . 1 . 2]"
1 34 GLU 2.945 0.258 15 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 2.872 0.171 19 0 "[ . 1 . 2]"
1 38 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 0.043 0.043 4 0 "[ . 1 . 2]"
1 40 ASN 0.181 0.159 9 0 "[ . 1 . 2]"
1 41 ASP 1.834 0.831 9 2 "[ . +1 . -]"
1 42 VAL 24.211 0.336 19 0 "[ . 1 . 2]"
1 43 TYR 1.978 0.067 17 0 "[ . 1 . 2]"
1 44 THR 3.077 0.831 9 2 "[ . +1 . -]"
1 45 ALA 2.651 0.627 10 2 "[ -. + . 2]"
1 46 CYS 2.096 0.161 19 0 "[ . 1 . 2]"
1 47 HIS 0.230 0.128 10 0 "[ . 1 . 2]"
1 48 GLU 3.153 0.627 10 2 "[ -. + . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 GLN 1.281 0.134 17 0 "[ . 1 . 2]"
1 51 LYS 0.065 0.016 1 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 11 MET HA 1 12 THR H 0.000 . 3.310 2.335 2.274 2.350 . 0 0 "[ . 1 . 2]" 1
2 1 11 MET QB 1 12 THR H 0.000 . 3.700 2.549 2.493 2.678 . 0 0 "[ . 1 . 2]" 1
3 1 12 THR H 1 12 THR MG 0.000 . 3.020 2.304 2.079 2.573 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER HA 1 2 GLU H 0.000 . 3.110 2.633 2.159 3.192 0.082 20 0 "[ . 1 . 2]" 1
5 1 1 SER QB 1 2 GLU H 0.000 . 4.580 3.501 2.047 4.059 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLU H 1 2 GLU QB 0.000 . 3.700 2.260 2.038 2.704 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO QB 1 4 ASP H 0.000 . 3.520 2.663 1.650 3.739 0.219 15 0 "[ . 1 . 2]" 1
8 1 6 ILE H 1 6 ILE HB 0.000 . 3.410 2.496 2.234 2.637 . 0 0 "[ . 1 . 2]" 1
9 1 6 ILE H 1 6 ILE HG13 0.000 . 3.900 3.493 2.638 3.644 . 0 0 "[ . 1 . 2]" 1
10 1 6 ILE H 1 6 ILE HG12 0.000 . 3.900 2.266 1.920 3.917 0.017 7 0 "[ . 1 . 2]" 1
11 1 7 CYS H 1 7 CYS QB 0.000 . 3.200 2.137 2.104 2.154 . 0 0 "[ . 1 . 2]" 1
12 1 6 ILE HB 1 7 CYS H 0.000 . 3.760 2.614 2.487 2.781 . 0 0 "[ . 1 . 2]" 1
13 1 6 ILE MD 1 7 CYS H 0.000 . 4.850 4.533 4.383 4.803 . 0 0 "[ . 1 . 2]" 1
14 1 3 PRO QG 1 4 ASP H 0.000 . 4.630 3.149 1.734 4.754 0.124 18 0 "[ . 1 . 2]" 1
15 1 7 CYS H 1 9 ALA MB 0.000 . 5.500 4.782 4.667 4.836 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLU HA 1 8 ARG H 0.000 . 4.290 3.660 3.556 3.738 . 0 0 "[ . 1 . 2]" 1
17 1 7 CYS QB 1 8 ARG H 0.000 . 3.620 2.619 2.557 2.712 . 0 0 "[ . 1 . 2]" 1
18 1 8 ARG H 1 8 ARG QB 0.000 . 3.690 2.333 2.250 2.450 . 0 0 "[ . 1 . 2]" 1
19 1 8 ARG H 1 8 ARG QG 0.000 . 4.560 3.158 2.221 3.999 . 0 0 "[ . 1 . 2]" 1
20 1 6 ILE HA 1 9 ALA H 0.000 . 4.660 3.443 3.296 3.610 . 0 0 "[ . 1 . 2]" 1
21 1 9 ALA H 1 9 ALA MB 0.000 . 2.990 2.217 2.170 2.255 . 0 0 "[ . 1 . 2]" 1
22 1 9 ALA MB 1 10 ARG H 0.000 . 4.050 3.107 3.078 3.152 . 0 0 "[ . 1 . 2]" 1
23 1 11 MET H 1 11 MET QG 0.000 . 4.150 1.944 1.746 3.096 . 0 0 "[ . 1 . 2]" 1
24 1 12 THR HB 1 13 HIS H 0.000 . 3.260 2.538 2.471 2.940 . 0 0 "[ . 1 . 2]" 1
25 1 12 THR MG 1 13 HIS H 0.000 . 3.790 3.660 3.509 3.806 0.016 10 0 "[ . 1 . 2]" 1
26 1 12 THR HB 1 14 LYS H 0.000 . 3.710 2.901 2.773 3.045 . 0 0 "[ . 1 . 2]" 1
27 1 14 LYS H 1 14 LYS QB 0.000 . 2.720 2.275 2.167 2.404 . 0 0 "[ . 1 . 2]" 1
28 1 14 LYS H 1 14 LYS QG 0.000 . 4.320 3.021 2.062 3.977 . 0 0 "[ . 1 . 2]" 1
29 1 12 THR MG 1 14 LYS H 0.000 . 4.700 4.485 4.393 4.584 . 0 0 "[ . 1 . 2]" 1
30 1 15 GLU H 1 16 PHE QB 0.000 . 5.500 4.362 4.352 4.395 . 0 0 "[ . 1 . 2]" 1
31 1 11 MET QG 1 15 GLU H 0.000 . 5.600 5.664 5.597 5.798 0.198 2 0 "[ . 1 . 2]" 1
32 1 11 MET QB 1 15 GLU H 0.000 . 5.150 4.780 4.289 4.934 . 0 0 "[ . 1 . 2]" 1
33 1 14 LYS QB 1 15 GLU H 0.000 . 3.220 2.969 2.551 3.385 0.165 4 0 "[ . 1 . 2]" 1
34 1 12 THR MG 1 15 GLU H 0.000 . 5.020 4.286 4.194 4.372 . 0 0 "[ . 1 . 2]" 1
35 1 13 HIS HA 1 16 PHE H 0.000 . 4.390 3.460 3.381 3.841 . 0 0 "[ . 1 . 2]" 1
36 1 16 PHE H 1 16 PHE QB 0.000 . 3.280 2.276 2.264 2.286 . 0 0 "[ . 1 . 2]" 1
37 1 11 MET QG 1 16 PHE H 0.000 . 3.930 3.929 3.795 4.586 0.656 2 1 "[ + . 1 . 2]" 1
38 1 11 MET QB 1 16 PHE H 0.000 . 4.630 3.655 2.627 3.806 . 0 0 "[ . 1 . 2]" 1
39 1 15 GLU QB 1 16 PHE H 0.000 . 3.840 2.421 2.201 2.476 . 0 0 "[ . 1 . 2]" 1
40 1 13 HIS HA 1 17 ASN H 0.000 . 4.610 3.750 3.521 3.827 . 0 0 "[ . 1 . 2]" 1
41 1 14 LYS HA 1 17 ASN H 0.000 . 4.240 3.694 3.637 3.850 . 0 0 "[ . 1 . 2]" 1
42 1 16 PHE QB 1 17 ASN H 0.000 . 3.350 2.489 2.446 2.517 . 0 0 "[ . 1 . 2]" 1
43 1 18 TYR H 1 18 TYR QB 0.000 . 2.940 2.226 2.215 2.236 . 0 0 "[ . 1 . 2]" 1
44 1 17 ASN QB 1 18 TYR H 0.000 . 3.390 2.665 2.575 3.287 . 0 0 "[ . 1 . 2]" 1
45 1 15 GLU HA 1 19 LYS H 0.000 . 4.330 3.941 3.826 4.001 . 0 0 "[ . 1 . 2]" 1
46 1 18 TYR QB 1 19 LYS H 0.000 . 3.310 2.313 2.294 2.333 . 0 0 "[ . 1 . 2]" 1
47 1 19 LYS H 1 19 LYS QD 0.000 . 3.990 3.647 3.556 3.875 . 0 0 "[ . 1 . 2]" 1
48 1 19 LYS H 1 19 LYS QG 0.000 . 4.440 2.019 1.919 2.197 . 0 0 "[ . 1 . 2]" 1
49 1 19 LYS H 1 19 LYS QB 0.000 . 3.390 2.503 2.430 2.537 . 0 0 "[ . 1 . 2]" 1
50 1 17 ASN HA 1 20 SER H 0.000 . 4.470 3.629 3.585 3.708 . 0 0 "[ . 1 . 2]" 1
51 1 20 SER H 1 20 SER QB 0.000 . 3.330 2.411 2.227 2.544 . 0 0 "[ . 1 . 2]" 1
52 1 19 LYS QB 1 20 SER H 0.000 . 3.900 2.599 2.559 2.654 . 0 0 "[ . 1 . 2]" 1
53 1 20 SER QB 1 21 ASN H 0.000 . 3.680 2.713 2.531 3.343 . 0 0 "[ . 1 . 2]" 1
54 1 21 ASN H 1 21 ASN QB 0.000 . 3.170 2.256 2.235 2.263 . 0 0 "[ . 1 . 2]" 1
55 1 21 ASN QB 1 22 VAL H 0.000 . 3.930 2.705 2.667 2.786 . 0 0 "[ . 1 . 2]" 1
56 1 22 VAL H 1 22 VAL HB 0.000 . 3.380 2.450 2.430 2.466 . 0 0 "[ . 1 . 2]" 1
57 1 22 VAL H 1 22 VAL MG2 0.000 . 3.200 2.142 2.124 2.182 . 0 0 "[ . 1 . 2]" 1
58 1 22 VAL H 1 22 VAL MG1 0.000 . 4.430 3.748 3.742 3.757 . 0 0 "[ . 1 . 2]" 1
59 1 20 SER HA 1 23 CYS H 0.000 . 4.260 3.450 3.390 3.490 . 0 0 "[ . 1 . 2]" 1
60 1 23 CYS H 1 23 CYS QB 0.000 . 3.450 2.273 2.223 2.303 . 0 0 "[ . 1 . 2]" 1
61 1 22 VAL HB 1 23 CYS H 0.000 . 3.370 2.455 2.427 2.482 . 0 0 "[ . 1 . 2]" 1
62 1 22 VAL MG2 1 23 CYS H 0.000 . 4.180 3.826 3.816 3.851 . 0 0 "[ . 1 . 2]" 1
63 1 22 VAL MG1 1 23 CYS H 0.000 . 3.690 3.233 3.183 3.275 . 0 0 "[ . 1 . 2]" 1
64 1 21 ASN HA 1 24 ASN H 0.000 . 4.010 3.420 3.351 3.528 . 0 0 "[ . 1 . 2]" 1
65 1 20 SER HA 1 24 ASN H 0.000 . 5.040 3.995 3.854 4.077 . 0 0 "[ . 1 . 2]" 1
66 1 22 VAL HA 1 24 ASN H 0.000 . 5.370 4.562 4.436 4.695 . 0 0 "[ . 1 . 2]" 1
67 1 24 ASN H 1 30 VAL HA 0.000 . 5.500 5.100 4.790 5.228 . 0 0 "[ . 1 . 2]" 1
68 1 23 CYS QB 1 24 ASN H 0.000 . 3.830 2.672 2.621 2.745 . 0 0 "[ . 1 . 2]" 1
69 1 23 CYS HA 1 26 CYS H 0.000 . 4.630 3.494 3.461 3.558 . 0 0 "[ . 1 . 2]" 1
70 1 26 CYS H 1 26 CYS QB 0.000 . 3.560 2.327 2.276 2.458 . 0 0 "[ . 1 . 2]" 1
71 1 40 ASN QD 1 42 VAL MG2 0.000 . 4.660 4.123 3.141 4.681 0.021 9 0 "[ . 1 . 2]" 1
72 1 27 GLY QA 1 29 GLN H 0.000 . 4.190 3.352 3.300 3.466 . 0 0 "[ . 1 . 2]" 1
73 1 27 GLY QA 1 28 ASP H 0.000 . 2.670 2.169 2.141 2.199 . 0 0 "[ . 1 . 2]" 1
74 1 28 ASP H 1 28 ASP QB 0.000 . 3.000 2.445 2.308 2.843 . 0 0 "[ . 1 . 2]" 1
75 1 30 VAL H 1 30 VAL HB 0.000 . 3.400 2.922 2.245 3.555 0.155 13 0 "[ . 1 . 2]" 1
76 1 30 VAL H 1 30 VAL MG1 0.000 . 3.840 3.449 1.772 3.729 . 0 0 "[ . 1 . 2]" 1
77 1 30 VAL HB 1 31 ALA H 0.000 . 3.990 2.575 2.264 4.019 0.029 18 0 "[ . 1 . 2]" 1
78 1 31 ALA H 1 31 ALA MB 0.000 . 2.890 2.278 2.251 2.302 . 0 0 "[ . 1 . 2]" 1
79 1 30 VAL MG2 1 31 ALA H 0.000 . 4.020 3.286 1.732 3.746 . 0 0 "[ . 1 . 2]" 1
80 1 29 GLN HA 1 32 ALA H 0.000 . 4.730 3.175 3.132 3.307 . 0 0 "[ . 1 . 2]" 1
81 1 32 ALA H 1 32 ALA MB 0.000 . 2.770 2.108 2.076 2.146 . 0 0 "[ . 1 . 2]" 1
82 1 32 ALA H 1 42 VAL MG2 0.000 . 5.240 5.482 5.346 5.576 0.336 19 0 "[ . 1 . 2]" 1
83 1 33 CYS H 1 33 CYS QB 0.000 . 3.210 2.283 2.247 2.300 . 0 0 "[ . 1 . 2]" 1
84 1 33 CYS H 1 42 VAL HB 0.000 . 4.530 4.677 4.623 4.745 0.215 12 0 "[ . 1 . 2]" 1
85 1 32 ALA MB 1 33 CYS H 0.000 . 3.360 2.440 2.403 2.475 . 0 0 "[ . 1 . 2]" 1
86 1 33 CYS QB 1 34 GLU H 0.000 . 4.130 2.719 2.688 2.763 . 0 0 "[ . 1 . 2]" 1
87 1 34 GLU H 1 34 GLU QG 0.000 . 3.720 2.694 2.635 2.908 . 0 0 "[ . 1 . 2]" 1
88 1 34 GLU H 1 34 GLU QB 0.000 . 3.570 2.199 2.182 2.227 . 0 0 "[ . 1 . 2]" 1
89 1 34 GLU H 1 35 ALA MB 0.000 . 4.630 4.160 4.136 4.182 . 0 0 "[ . 1 . 2]" 1
90 1 35 ALA H 1 35 ALA MB 0.000 . 3.270 2.191 2.159 2.219 . 0 0 "[ . 1 . 2]" 1
91 1 35 ALA MB 1 36 GLU H 0.000 . 3.260 1.955 1.908 2.012 . 0 0 "[ . 1 . 2]" 1
92 1 37 CYS H 1 38 PHE H 0.000 . 3.940 2.760 2.716 2.781 . 0 0 "[ . 1 . 2]" 1
93 1 36 GLU QB 1 37 CYS H 0.000 . 4.780 3.924 3.912 3.943 . 0 0 "[ . 1 . 2]" 1
94 1 36 GLU QB 1 39 ARG H 0.000 . 4.160 2.810 2.725 2.883 . 0 0 "[ . 1 . 2]" 1
95 1 39 ARG HA 1 40 ASN H 0.000 . 3.120 2.308 2.274 2.324 . 0 0 "[ . 1 . 2]" 1
96 1 38 PHE HA 1 40 ASN H 0.000 . 4.950 4.139 4.093 4.209 . 0 0 "[ . 1 . 2]" 1
97 1 40 ASN H 1 43 TYR QB 0.000 . 4.170 2.275 2.164 2.309 . 0 0 "[ . 1 . 2]" 1
98 1 40 ASN HA 1 41 ASP H 0.000 . 3.000 2.475 2.459 2.489 . 0 0 "[ . 1 . 2]" 1
99 1 40 ASN QB 1 41 ASP H 0.000 . 2.670 2.406 2.377 2.427 . 0 0 "[ . 1 . 2]" 1
100 1 41 ASP H 1 42 VAL MG2 0.000 . 4.310 4.310 4.274 4.354 0.044 10 0 "[ . 1 . 2]" 1
101 1 41 ASP HA 1 44 THR H 0.000 . 4.930 3.235 3.154 3.382 . 0 0 "[ . 1 . 2]" 1
102 1 44 THR H 1 44 THR HB 0.000 . 3.540 2.529 2.473 2.869 . 0 0 "[ . 1 . 2]" 1
103 1 43 TYR QB 1 44 THR H 0.000 . 3.550 2.402 2.321 2.437 . 0 0 "[ . 1 . 2]" 1
104 1 44 THR H 1 44 THR MG 0.000 . 4.370 3.556 1.663 3.779 . 0 0 "[ . 1 . 2]" 1
105 1 44 THR HB 1 45 ALA H 0.000 . 3.500 2.668 2.502 3.950 0.450 20 0 "[ . 1 . 2]" 1
106 1 42 VAL HA 1 45 ALA H 0.000 . 4.380 3.375 3.320 3.507 . 0 0 "[ . 1 . 2]" 1
107 1 45 ALA H 1 45 ALA MB 0.000 . 3.070 2.051 1.956 2.152 . 0 0 "[ . 1 . 2]" 1
108 1 44 THR MG 1 45 ALA H 0.000 . 4.660 3.059 1.975 3.198 . 0 0 "[ . 1 . 2]" 1
109 1 43 TYR HA 1 46 CYS H 0.000 . 4.570 3.532 3.467 3.583 . 0 0 "[ . 1 . 2]" 1
110 1 42 VAL HA 1 46 CYS H 0.000 . 4.870 3.746 3.679 3.864 . 0 0 "[ . 1 . 2]" 1
111 1 46 CYS H 1 46 CYS QB 0.000 . 3.060 2.560 2.516 2.596 . 0 0 "[ . 1 . 2]" 1
112 1 45 ALA MB 1 46 CYS H 0.000 . 3.050 2.276 2.195 2.397 . 0 0 "[ . 1 . 2]" 1
113 1 42 VAL MG2 1 46 CYS H 0.000 . 5.500 5.222 5.180 5.302 . 0 0 "[ . 1 . 2]" 1
114 1 22 VAL MG1 1 46 CYS H 0.000 . 5.170 4.859 4.745 4.940 . 0 0 "[ . 1 . 2]" 1
115 1 8 ARG H 1 9 ALA H 0.000 . 3.970 2.646 2.624 2.670 . 0 0 "[ . 1 . 2]" 1
116 1 7 CYS H 1 9 ALA H 0.000 . 4.490 4.140 4.083 4.190 . 0 0 "[ . 1 . 2]" 1
117 1 12 THR H 1 15 GLU H 0.000 . 4.510 4.169 3.700 4.268 . 0 0 "[ . 1 . 2]" 1
118 1 11 MET H 1 12 THR H 0.000 . 4.860 4.467 4.446 4.481 . 0 0 "[ . 1 . 2]" 1
119 1 13 HIS H 1 14 LYS H 0.000 . 3.290 2.705 2.668 2.992 . 0 0 "[ . 1 . 2]" 1
120 1 14 LYS H 1 15 GLU H 0.000 . 3.470 2.751 2.738 2.820 . 0 0 "[ . 1 . 2]" 1
121 1 15 GLU H 1 16 PHE H 0.000 . 3.340 2.604 2.586 2.676 . 0 0 "[ . 1 . 2]" 1
122 1 16 PHE H 1 16 PHE QD 0.000 . 4.420 4.189 4.163 4.208 . 0 0 "[ . 1 . 2]" 1
123 1 17 ASN H 1 18 TYR H 0.000 . 3.410 2.687 2.672 2.710 . 0 0 "[ . 1 . 2]" 1
124 1 16 PHE QD 1 17 ASN H 0.000 . 4.190 3.298 2.839 3.638 . 0 0 "[ . 1 . 2]" 1
125 1 18 TYR H 1 19 LYS H 0.000 . 3.710 2.790 2.771 2.806 . 0 0 "[ . 1 . 2]" 1
126 1 18 TYR QD 1 19 LYS H 0.000 . 4.010 2.654 2.534 2.736 . 0 0 "[ . 1 . 2]" 1
127 1 19 LYS H 1 20 SER H 0.000 . 3.840 2.624 2.607 2.642 . 0 0 "[ . 1 . 2]" 1
128 1 20 SER H 1 21 ASN H 0.000 . 3.740 2.698 2.667 2.723 . 0 0 "[ . 1 . 2]" 1
129 1 22 VAL H 1 23 CYS H 0.000 . 3.520 2.701 2.683 2.713 . 0 0 "[ . 1 . 2]" 1
130 1 23 CYS H 1 24 ASN H 0.000 . 3.480 2.681 2.658 2.706 . 0 0 "[ . 1 . 2]" 1
131 1 21 ASN H 1 24 ASN H 0.000 . 5.110 4.680 4.647 4.735 . 0 0 "[ . 1 . 2]" 1
132 1 22 VAL H 1 24 ASN H 0.000 . 5.290 4.029 3.956 4.092 . 0 0 "[ . 1 . 2]" 1
133 1 24 ASN H 1 25 GLY H 0.000 . 3.360 2.659 2.640 2.682 . 0 0 "[ . 1 . 2]" 1
134 1 25 GLY H 1 26 CYS H 0.000 . 4.050 2.557 2.523 2.673 . 0 0 "[ . 1 . 2]" 1
135 1 26 CYS H 1 27 GLY H 0.000 . 4.180 2.803 2.649 3.310 . 0 0 "[ . 1 . 2]" 1
136 1 27 GLY H 1 28 ASP H 0.000 . 4.350 4.316 4.221 4.520 0.170 10 0 "[ . 1 . 2]" 1
137 1 28 ASP H 1 29 GLN H 0.000 . 3.300 2.479 2.453 2.573 . 0 0 "[ . 1 . 2]" 1
138 1 29 GLN H 1 30 VAL H 0.000 . 3.410 2.359 2.313 2.395 . 0 0 "[ . 1 . 2]" 1
139 1 30 VAL H 1 31 ALA H 0.000 . 3.810 3.096 3.079 3.138 . 0 0 "[ . 1 . 2]" 1
140 1 33 CYS H 1 35 ALA H 0.000 . 4.730 3.895 3.866 3.960 . 0 0 "[ . 1 . 2]" 1
141 1 33 CYS H 1 34 GLU H 0.000 . 3.550 2.578 2.554 2.607 . 0 0 "[ . 1 . 2]" 1
142 1 32 ALA H 1 33 CYS H 0.000 . 3.340 2.535 2.498 2.561 . 0 0 "[ . 1 . 2]" 1
143 1 34 GLU H 1 35 ALA H 0.000 . 3.760 2.500 2.475 2.542 . 0 0 "[ . 1 . 2]" 1
144 1 31 ALA H 1 34 GLU H 0.000 . 5.250 4.586 4.572 4.608 . 0 0 "[ . 1 . 2]" 1
145 1 32 ALA H 1 34 GLU H 0.000 . 5.500 3.957 3.925 3.973 . 0 0 "[ . 1 . 2]" 1
146 1 36 GLU H 1 37 CYS H 0.000 . 3.810 3.132 3.065 3.271 . 0 0 "[ . 1 . 2]" 1
147 1 35 ALA H 1 36 GLU H 0.000 . 4.870 3.087 3.018 3.153 . 0 0 "[ . 1 . 2]" 1
148 1 38 PHE H 1 38 PHE QD 0.000 . 4.690 2.690 2.563 2.841 . 0 0 "[ . 1 . 2]" 1
149 1 38 PHE H 1 39 ARG H 0.000 . 4.180 2.633 2.606 2.668 . 0 0 "[ . 1 . 2]" 1
150 1 41 ASP H 1 42 VAL H 0.000 . 3.750 2.644 2.611 2.675 . 0 0 "[ . 1 . 2]" 1
151 1 40 ASN H 1 41 ASP H 0.000 . 4.540 4.433 4.409 4.472 . 0 0 "[ . 1 . 2]" 1
152 1 42 VAL H 1 42 VAL MG2 0.000 . 3.020 2.400 2.361 2.437 . 0 0 "[ . 1 . 2]" 1
153 1 32 ALA MB 1 42 VAL H 0.000 . 5.080 5.214 5.151 5.307 0.227 17 0 "[ . 1 . 2]" 1
154 1 42 VAL H 1 42 VAL HB 0.000 . 3.180 2.322 2.290 2.361 . 0 0 "[ . 1 . 2]" 1
155 1 40 ASN QB 1 42 VAL H 0.000 . 3.520 2.813 2.699 2.988 . 0 0 "[ . 1 . 2]" 1
156 1 42 VAL H 1 45 ALA H 0.000 . 4.900 4.752 4.683 4.888 . 0 0 "[ . 1 . 2]" 1
157 1 42 VAL H 1 43 TYR H 0.000 . 3.210 2.666 2.631 2.705 . 0 0 "[ . 1 . 2]" 1
158 1 40 ASN H 1 43 TYR H 0.000 . 4.320 3.702 3.608 3.752 . 0 0 "[ . 1 . 2]" 1
159 1 43 TYR H 1 44 THR H 0.000 . 3.670 2.798 2.769 2.840 . 0 0 "[ . 1 . 2]" 1
160 1 43 TYR H 1 43 TYR QD 0.000 . 4.390 4.158 4.135 4.174 . 0 0 "[ . 1 . 2]" 1
161 1 43 TYR H 1 43 TYR QB 0.000 . 3.240 2.234 2.221 2.243 . 0 0 "[ . 1 . 2]" 1
162 1 40 ASN QB 1 43 TYR H 0.000 . 5.310 3.632 3.546 3.754 . 0 0 "[ . 1 . 2]" 1
163 1 42 VAL HB 1 43 TYR H 0.000 . 3.290 2.621 2.597 2.637 . 0 0 "[ . 1 . 2]" 1
164 1 42 VAL MG2 1 43 TYR H 0.000 . 3.930 3.982 3.972 3.997 0.067 17 0 "[ . 1 . 2]" 1
165 1 45 ALA H 1 46 CYS H 0.000 . 3.300 2.729 2.707 2.765 . 0 0 "[ . 1 . 2]" 1
166 1 46 CYS H 1 48 GLU H 0.000 . 4.570 4.113 4.063 4.237 . 0 0 "[ . 1 . 2]" 1
167 1 46 CYS H 1 47 HIS H 0.000 . 3.590 2.602 2.536 2.643 . 0 0 "[ . 1 . 2]" 1
168 1 47 HIS H 1 48 GLU H 0.000 . 3.430 2.668 2.644 2.760 . 0 0 "[ . 1 . 2]" 1
169 1 47 HIS H 1 49 ALA H 0.000 . 4.380 3.892 3.860 4.007 . 0 0 "[ . 1 . 2]" 1
170 1 22 VAL MG1 1 47 HIS H 0.000 . 3.640 3.300 3.259 3.359 . 0 0 "[ . 1 . 2]" 1
171 1 45 ALA MB 1 47 HIS H 0.000 . 4.590 4.394 4.338 4.437 . 0 0 "[ . 1 . 2]" 1
172 1 47 HIS H 1 48 GLU QB 0.000 . 5.140 4.726 4.351 5.268 0.128 10 0 "[ . 1 . 2]" 1
173 1 47 HIS H 1 47 HIS QB 0.000 . 2.950 2.242 2.229 2.254 . 0 0 "[ . 1 . 2]" 1
174 1 46 CYS QB 1 47 HIS H 0.000 . 3.590 2.610 2.553 2.716 . 0 0 "[ . 1 . 2]" 1
175 1 44 THR HA 1 47 HIS H 0.000 . 4.400 3.473 3.380 3.535 . 0 0 "[ . 1 . 2]" 1
176 1 43 TYR HA 1 47 HIS H 0.000 . 4.600 3.715 3.660 3.870 . 0 0 "[ . 1 . 2]" 1
177 1 48 GLU H 1 49 ALA H 0.000 . 3.360 2.530 2.516 2.557 . 0 0 "[ . 1 . 2]" 1
178 1 45 ALA HA 1 48 GLU H 0.000 . 4.000 3.772 3.609 3.826 . 0 0 "[ . 1 . 2]" 1
179 1 47 HIS QB 1 48 GLU H 0.000 . 3.620 2.510 2.488 2.541 . 0 0 "[ . 1 . 2]" 1
180 1 48 GLU H 1 48 GLU QB 0.000 . 2.930 2.459 2.056 2.846 . 0 0 "[ . 1 . 2]" 1
181 1 48 GLU QB 1 49 ALA H 0.000 . 3.870 2.926 2.832 3.453 . 0 0 "[ . 1 . 2]" 1
182 1 49 ALA H 1 49 ALA MB 0.000 . 3.130 2.224 2.191 2.247 . 0 0 "[ . 1 . 2]" 1
183 1 48 GLU H 1 50 GLN H 0.000 . 4.950 4.032 4.014 4.050 . 0 0 "[ . 1 . 2]" 1
184 1 50 GLN H 1 50 GLN QB 0.000 . 3.420 2.357 2.327 2.400 . 0 0 "[ . 1 . 2]" 1
185 1 49 ALA MB 1 50 GLN H 0.000 . 4.270 2.937 2.912 2.959 . 0 0 "[ . 1 . 2]" 1
186 1 50 GLN H 1 51 LYS H 0.000 . 4.520 4.493 4.463 4.522 0.002 7 0 "[ . 1 . 2]" 1
187 1 50 GLN HA 1 51 LYS H 0.000 . 3.280 2.131 2.102 2.181 . 0 0 "[ . 1 . 2]" 1
188 1 50 GLN QB 1 51 LYS H 0.000 . 5.490 3.080 2.858 3.210 . 0 0 "[ . 1 . 2]" 1
189 1 2 GLU QB 1 4 ASP H 0.000 . 5.130 4.121 2.607 5.348 0.218 8 0 "[ . 1 . 2]" 1
190 1 12 THR H 1 15 GLU HA 0.000 . 5.800 5.790 5.395 5.876 0.076 11 0 "[ . 1 . 2]" 1
191 1 11 MET QG 1 12 THR H 0.000 . 4.420 3.855 3.551 3.943 . 0 0 "[ . 1 . 2]" 1
192 1 18 TYR H 1 18 TYR QD 0.000 . 4.250 4.144 4.128 4.158 . 0 0 "[ . 1 . 2]" 1
193 1 6 ILE H 1 6 ILE MD 0.000 . 5.500 3.193 2.692 4.083 . 0 0 "[ . 1 . 2]" 1
194 1 11 MET H 1 11 MET QB 0.000 . 3.840 3.038 2.398 3.105 . 0 0 "[ . 1 . 2]" 1
195 1 33 CYS HA 1 43 TYR H 0.000 . 4.340 3.654 3.597 3.729 . 0 0 "[ . 1 . 2]" 1
196 1 19 LYS HA 1 22 VAL H 0.000 . 4.350 3.230 3.194 3.277 . 0 0 "[ . 1 . 2]" 1
197 1 19 LYS HA 1 23 CYS H 0.000 . 5.370 4.198 4.149 4.268 . 0 0 "[ . 1 . 2]" 1
198 1 5 GLU H 1 6 ILE H 0.000 . 3.630 2.392 2.090 2.933 . 0 0 "[ . 1 . 2]" 1
199 1 33 CYS HA 1 40 ASN QD 0.000 . 4.480 1.715 1.579 1.823 . 0 0 "[ . 1 . 2]" 1
200 1 32 ALA MB 1 40 ASN QD 0.000 . 4.280 3.917 3.156 4.439 0.159 9 0 "[ . 1 . 2]" 1
201 1 18 TYR HA 1 21 ASN H 0.000 . 4.930 3.773 3.752 3.793 . 0 0 "[ . 1 . 2]" 1
202 1 6 ILE MG 1 7 CYS H 0.000 . 4.480 3.425 2.988 3.688 . 0 0 "[ . 1 . 2]" 1
203 1 12 THR HA 1 13 HIS H 0.000 . 3.050 2.380 2.258 2.408 . 0 0 "[ . 1 . 2]" 1
204 1 13 HIS H 1 13 HIS HD1 0.000 . 4.680 3.240 2.057 4.465 . 0 0 "[ . 1 . 2]" 1
205 1 30 VAL H 1 30 VAL MG2 0.000 . 3.840 1.983 1.754 3.681 . 0 0 "[ . 1 . 2]" 1
206 1 6 ILE MG 1 9 ALA H 0.000 . 4.860 4.613 4.386 4.833 . 0 0 "[ . 1 . 2]" 1
207 1 20 SER H 1 38 PHE HZ 0.000 . 5.020 4.464 4.378 4.523 . 0 0 "[ . 1 . 2]" 1
208 1 12 THR HA 1 14 LYS H 0.000 . 4.340 4.451 4.249 4.507 0.167 14 0 "[ . 1 . 2]" 1
209 1 43 TYR QD 1 44 THR H 0.000 . 4.560 3.001 2.792 3.168 . 0 0 "[ . 1 . 2]" 1
210 1 40 ASN QD 1 43 TYR H 0.000 . 4.100 3.221 2.741 3.471 . 0 0 "[ . 1 . 2]" 1
211 1 30 VAL MG1 1 31 ALA H 0.000 . 4.020 3.451 1.707 4.097 0.077 10 0 "[ . 1 . 2]" 1
212 1 6 ILE HB 1 6 ILE MD 0.000 . 3.580 3.163 2.256 3.232 . 0 0 "[ . 1 . 2]" 1
213 1 6 ILE HA 1 6 ILE MD 0.000 . 3.800 2.227 2.070 3.771 . 0 0 "[ . 1 . 2]" 1
214 1 11 MET ME 1 19 LYS QG 0.000 . 4.360 3.704 2.813 4.495 0.135 4 0 "[ . 1 . 2]" 1
215 1 11 MET ME 1 38 PHE QE 0.000 . 4.140 2.348 2.032 2.821 . 0 0 "[ . 1 . 2]" 1
216 1 11 MET ME 1 38 PHE QD 0.000 . 4.220 2.977 2.698 3.595 . 0 0 "[ . 1 . 2]" 1
217 1 11 MET ME 1 16 PHE QD 0.000 . 4.610 2.825 2.189 3.695 . 0 0 "[ . 1 . 2]" 1
218 1 11 MET ME 1 16 PHE QB 0.000 . 4.210 3.285 2.591 4.079 . 0 0 "[ . 1 . 2]" 1
219 1 42 VAL HA 1 45 ALA MB 0.000 . 3.540 2.333 2.265 2.434 . 0 0 "[ . 1 . 2]" 1
220 1 6 ILE HA 1 9 ALA MB 0.000 . 3.810 2.655 2.460 2.758 . 0 0 "[ . 1 . 2]" 1
221 1 32 ALA MB 1 42 VAL HB 0.000 . 4.310 3.610 3.541 3.703 . 0 0 "[ . 1 . 2]" 1
222 1 6 ILE MG 1 9 ALA MB 0.000 . 4.160 3.447 3.135 3.689 . 0 0 "[ . 1 . 2]" 1
223 1 6 ILE HA 1 6 ILE MG 0.000 . 3.440 2.385 2.252 2.617 . 0 0 "[ . 1 . 2]" 1
224 1 18 TYR QE 1 22 VAL MG1 0.000 . 4.090 4.123 4.016 4.211 0.121 19 0 "[ . 1 . 2]" 1
225 1 22 VAL HA 1 22 VAL MG2 0.000 . 3.000 2.340 2.311 2.354 . 0 0 "[ . 1 . 2]" 1
226 1 18 TYR QE 1 22 VAL MG2 0.000 . 3.950 2.451 2.297 2.581 . 0 0 "[ . 1 . 2]" 1
227 1 22 VAL MG2 1 47 HIS HD1 0.000 . 3.820 2.589 2.230 3.141 . 0 0 "[ . 1 . 2]" 1
228 1 32 ALA MB 1 42 VAL MG2 0.000 . 2.710 2.675 2.514 2.766 0.056 6 0 "[ . 1 . 2]" 1
229 1 29 GLN QB 1 42 VAL MG2 0.000 . 3.100 3.193 3.121 3.255 0.155 18 0 "[ . 1 . 2]" 1
230 1 33 CYS HA 1 42 VAL MG2 0.000 . 4.590 4.264 4.080 4.400 . 0 0 "[ . 1 . 2]" 1
231 1 30 VAL HA 1 30 VAL MG1 0.000 . 3.740 2.318 2.114 3.201 . 0 0 "[ . 1 . 2]" 1
232 1 30 VAL HA 1 30 VAL MG2 0.000 . 3.740 2.533 2.181 3.130 . 0 0 "[ . 1 . 2]" 1
233 1 35 ALA MB 1 36 GLU QB 0.000 . 4.400 3.504 3.455 3.576 . 0 0 "[ . 1 . 2]" 1
234 1 22 VAL MG1 1 26 CYS QB 0.000 . 4.560 4.081 4.031 4.127 . 0 0 "[ . 1 . 2]" 1
235 1 33 CYS QB 1 42 VAL MG2 0.000 . 4.640 4.437 4.323 4.567 . 0 0 "[ . 1 . 2]" 1
236 1 30 VAL MG1 1 34 GLU QG 0.000 . 4.970 3.316 2.877 5.101 0.131 18 0 "[ . 1 . 2]" 1
237 1 24 ASN HA 1 30 VAL MG2 0.000 . 4.050 2.955 2.143 4.564 0.514 13 1 "[ . 1 + . 2]" 1
238 1 18 TYR QD 1 22 VAL MG2 0.000 . 4.560 3.176 3.041 3.289 . 0 0 "[ . 1 . 2]" 1
239 1 18 TYR QE 1 19 LYS QD 0.000 . 5.100 3.406 2.784 5.175 0.075 10 0 "[ . 1 . 2]" 1
240 1 18 TYR QD 1 19 LYS QD 0.000 . 4.110 2.779 2.297 4.183 0.073 17 0 "[ . 1 . 2]" 1
241 1 6 ILE MG 1 7 CYS HA 0.000 . 4.620 3.465 3.033 3.786 . 0 0 "[ . 1 . 2]" 1
242 1 22 VAL MG1 1 47 HIS HD1 0.000 . 4.740 2.486 2.203 2.926 . 0 0 "[ . 1 . 2]" 1
243 1 40 ASN QB 1 42 VAL MG2 0.000 . 5.090 3.907 3.823 4.031 . 0 0 "[ . 1 . 2]" 1
244 1 10 ARG HA 1 10 ARG QG 0.000 . 3.760 2.301 2.181 2.545 . 0 0 "[ . 1 . 2]" 1
245 1 22 VAL MG1 1 47 HIS QB 0.000 . 3.670 2.235 2.191 2.449 . 0 0 "[ . 1 . 2]" 1
246 1 44 THR HA 1 47 HIS QB 0.000 . 3.720 2.555 2.485 2.592 . 0 0 "[ . 1 . 2]" 1
247 1 19 LYS HA 1 22 VAL HB 0.000 . 3.550 2.636 2.600 2.695 . 0 0 "[ . 1 . 2]" 1
248 1 11 MET QB 1 12 THR MG 0.000 . 4.810 4.349 4.183 4.625 . 0 0 "[ . 1 . 2]" 1
249 1 29 GLN HA 1 29 GLN QG 0.000 . 3.220 2.584 2.418 3.051 . 0 0 "[ . 1 . 2]" 1
250 1 29 GLN QG 1 42 VAL MG2 0.000 . 3.430 3.540 3.452 3.765 0.335 17 0 "[ . 1 . 2]" 1
251 1 50 GLN HA 1 50 GLN QG 0.000 . 3.410 2.540 2.347 2.828 . 0 0 "[ . 1 . 2]" 1
252 1 19 LYS QG 1 38 PHE QB 0.000 . 4.410 3.685 3.577 3.864 . 0 0 "[ . 1 . 2]" 1
253 1 22 VAL MG1 1 46 CYS QB 0.000 . 3.380 2.889 2.729 2.976 . 0 0 "[ . 1 . 2]" 1
254 1 30 VAL MG2 1 34 GLU QG 0.000 . 4.970 4.923 2.757 5.228 0.258 15 0 "[ . 1 . 2]" 1
255 1 34 GLU QG 1 38 PHE QE 0.000 . 4.250 2.108 2.026 2.204 . 0 0 "[ . 1 . 2]" 1
256 1 23 CYS QB 1 34 GLU QG 0.000 . 4.240 2.412 2.142 2.648 . 0 0 "[ . 1 . 2]" 1
257 1 11 MET QG 1 16 PHE QB 0.000 . 4.100 2.434 2.199 4.168 0.068 2 0 "[ . 1 . 2]" 1
258 1 26 CYS QB 1 46 CYS QB 0.000 . 3.880 2.240 2.157 2.380 . 0 0 "[ . 1 . 2]" 1
259 1 23 CYS HA 1 26 CYS QB 0.000 . 3.290 2.496 2.448 2.585 . 0 0 "[ . 1 . 2]" 1
260 1 36 GLU QB 1 40 ASN QB 0.000 . 4.450 2.413 2.244 2.516 . 0 0 "[ . 1 . 2]" 1
261 1 40 ASN QB 1 42 VAL HB 0.000 . 5.350 3.585 3.445 3.766 . 0 0 "[ . 1 . 2]" 1
262 1 32 ALA MB 1 40 ASN QB 0.000 . 5.110 4.977 4.857 5.061 . 0 0 "[ . 1 . 2]" 1
263 1 23 CYS QB 1 33 CYS QB 0.000 . 3.750 2.165 2.132 2.244 . 0 0 "[ . 1 . 2]" 1
264 1 2 GLU HA 1 3 PRO QD 0.000 . 2.780 2.126 2.045 2.191 . 0 0 "[ . 1 . 2]" 1
265 1 42 VAL HA 1 42 VAL MG2 0.000 . 2.790 2.268 2.246 2.285 . 0 0 "[ . 1 . 2]" 1
266 1 43 TYR QD 1 44 THR HA 0.000 . 4.300 3.276 3.020 3.482 . 0 0 "[ . 1 . 2]" 1
267 1 44 THR HA 1 44 THR MG 0.000 . 3.200 2.459 2.342 3.130 . 0 0 "[ . 1 . 2]" 1
268 1 23 CYS HA 1 30 VAL HA 0.000 . 4.740 4.260 3.908 4.343 . 0 0 "[ . 1 . 2]" 1
269 1 22 VAL HA 1 22 VAL MG1 0.000 . 3.310 2.339 2.322 2.360 . 0 0 "[ . 1 . 2]" 1
270 1 18 TYR QE 1 19 LYS HA 0.000 . 3.730 3.670 3.516 3.788 0.058 19 0 "[ . 1 . 2]" 1
271 1 18 TYR QD 1 19 LYS HA 0.000 . 4.370 2.628 2.506 2.770 . 0 0 "[ . 1 . 2]" 1
272 1 19 LYS HA 1 19 LYS QD 0.000 . 3.580 2.642 2.197 3.905 0.325 4 0 "[ . 1 . 2]" 1
273 1 19 LYS HA 1 22 VAL MG2 0.000 . 3.640 2.558 2.507 2.634 . 0 0 "[ . 1 . 2]" 1
274 1 8 ARG HA 1 16 PHE QD 0.000 . 4.020 3.451 2.933 3.898 . 0 0 "[ . 1 . 2]" 1
275 1 8 ARG HA 1 8 ARG QG 0.000 . 3.540 2.303 2.246 2.342 . 0 0 "[ . 1 . 2]" 1
276 1 18 TYR HA 1 18 TYR QD 0.000 . 3.580 2.984 2.906 3.044 . 0 0 "[ . 1 . 2]" 1
277 1 18 TYR HA 1 21 ASN QB 0.000 . 3.480 3.092 3.030 3.131 . 0 0 "[ . 1 . 2]" 1
278 1 16 PHE HA 1 16 PHE QD 0.000 . 3.660 2.725 2.422 3.074 . 0 0 "[ . 1 . 2]" 1
279 1 11 MET ME 1 16 PHE HA 0.000 . 3.880 2.954 2.182 3.969 0.089 6 0 "[ . 1 . 2]" 1
280 1 6 ILE HA 1 6 ILE HG13 0.000 . 3.830 3.646 2.603 3.752 . 0 0 "[ . 1 . 2]" 1
281 1 6 ILE HA 1 6 ILE HG12 0.000 . 3.830 2.987 2.389 3.316 . 0 0 "[ . 1 . 2]" 1
282 1 43 TYR HA 1 43 TYR QD 0.000 . 3.710 2.672 2.564 2.839 . 0 0 "[ . 1 . 2]" 1
283 1 43 TYR HA 1 46 CYS QB 0.000 . 3.340 2.730 2.647 2.788 . 0 0 "[ . 1 . 2]" 1
284 1 42 VAL MG2 1 43 TYR HA 0.000 . 5.400 5.447 5.439 5.457 0.057 10 0 "[ . 1 . 2]" 1
285 1 22 VAL MG1 1 43 TYR HA 0.000 . 4.520 3.716 3.548 3.859 . 0 0 "[ . 1 . 2]" 1
286 1 12 THR HA 1 12 THR HB 0.000 . 3.000 2.497 2.434 2.562 . 0 0 "[ . 1 . 2]" 1
287 1 12 THR HA 1 12 THR MG 0.000 . 3.000 2.299 2.231 2.388 . 0 0 "[ . 1 . 2]" 1
288 1 13 HIS HA 1 13 HIS HD1 0.000 . 4.130 2.846 2.304 3.863 . 0 0 "[ . 1 . 2]" 1
289 1 13 HIS HA 1 16 PHE QB 0.000 . 3.690 2.538 2.456 2.765 . 0 0 "[ . 1 . 2]" 1
290 1 14 LYS HA 1 17 ASN QB 0.000 . 3.990 2.871 2.797 3.322 . 0 0 "[ . 1 . 2]" 1
291 1 14 LYS HA 1 14 LYS QG 0.000 . 3.560 2.933 2.462 3.311 . 0 0 "[ . 1 . 2]" 1
292 1 47 HIS HA 1 47 HIS HD1 0.000 . 3.910 2.410 1.946 3.255 . 0 0 "[ . 1 . 2]" 1
293 1 22 VAL MG2 1 47 HIS HA 0.000 . 4.190 3.772 3.714 3.865 . 0 0 "[ . 1 . 2]" 1
294 1 22 VAL MG1 1 47 HIS HA 0.000 . 3.190 2.353 2.230 2.578 . 0 0 "[ . 1 . 2]" 1
295 1 5 GLU HA 1 9 ALA MB 0.000 . 5.420 4.730 4.474 5.068 . 0 0 "[ . 1 . 2]" 1
296 1 5 GLU HA 1 8 ARG QB 0.000 . 3.710 2.939 2.715 3.093 . 0 0 "[ . 1 . 2]" 1
297 1 22 VAL MG1 1 46 CYS HA 0.000 . 4.710 4.814 4.702 4.871 0.161 19 0 "[ . 1 . 2]" 1
298 1 33 CYS HA 1 42 VAL HB 0.000 . 3.200 3.005 2.827 3.149 . 0 0 "[ . 1 . 2]" 1
299 1 32 ALA MB 1 33 CYS HA 0.000 . 3.900 3.724 3.684 3.762 . 0 0 "[ . 1 . 2]" 1
300 1 34 GLU HA 1 38 PHE QD 0.000 . 3.720 2.355 2.267 2.428 . 0 0 "[ . 1 . 2]" 1
301 1 34 GLU HA 1 38 PHE QE 0.000 . 4.120 2.741 2.356 2.974 . 0 0 "[ . 1 . 2]" 1
302 1 34 GLU HA 1 38 PHE HA 0.000 . 4.090 3.883 3.645 3.987 . 0 0 "[ . 1 . 2]" 1
303 1 34 GLU HA 1 34 GLU QG 0.000 . 3.800 2.275 2.212 2.309 . 0 0 "[ . 1 . 2]" 1
304 1 34 GLU HA 1 35 ALA MB 0.000 . 5.400 4.841 4.810 4.866 . 0 0 "[ . 1 . 2]" 1
305 1 29 GLN HA 1 32 ALA MB 0.000 . 3.950 2.715 2.660 2.800 . 0 0 "[ . 1 . 2]" 1
306 1 29 GLN HA 1 42 VAL MG2 0.000 . 4.800 5.057 4.980 5.109 0.309 19 0 "[ . 1 . 2]" 1
307 1 11 MET HA 1 12 THR MG 0.000 . 4.460 3.660 3.500 3.820 . 0 0 "[ . 1 . 2]" 1
308 1 11 MET HA 1 11 MET QG 0.000 . 3.840 3.238 2.260 3.320 . 0 0 "[ . 1 . 2]" 1
309 1 22 VAL MG1 1 23 CYS HA 0.000 . 4.030 3.388 3.343 3.422 . 0 0 "[ . 1 . 2]" 1
310 1 41 ASP HA 1 44 THR HB 0.000 . 3.280 2.814 2.642 4.111 0.831 9 2 "[ . +1 . -]" 1
311 1 41 ASP HA 1 44 THR MG 0.000 . 4.500 3.907 1.875 4.173 . 0 0 "[ . 1 . 2]" 1
312 1 17 ASN HA 1 20 SER QB 0.000 . 3.480 2.704 2.452 3.382 . 0 0 "[ . 1 . 2]" 1
313 1 45 ALA HA 1 48 GLU QB 0.000 . 3.480 3.021 2.817 4.107 0.627 10 2 "[ -. + . 2]" 1
314 1 31 ALA HA 1 34 GLU QG 0.000 . 4.460 3.959 3.697 4.189 . 0 0 "[ . 1 . 2]" 1
315 1 32 ALA HA 1 42 VAL MG2 0.000 . 5.190 5.080 4.898 5.172 . 0 0 "[ . 1 . 2]" 1
316 1 6 ILE HB 1 7 CYS HA 0.000 . 4.470 4.246 4.068 4.585 0.115 19 0 "[ . 1 . 2]" 1
317 1 24 ASN HA 1 30 VAL HB 0.000 . 4.700 4.575 2.310 4.889 0.189 15 0 "[ . 1 . 2]" 1
318 1 24 ASN HA 1 30 VAL MG1 0.000 . 4.050 2.426 1.921 4.567 0.517 16 1 "[ . 1 .+ 2]" 1
319 1 16 PHE QD 1 17 ASN HA 0.000 . 4.300 3.219 2.621 3.675 . 0 0 "[ . 1 . 2]" 1
320 1 20 SER HA 1 23 CYS QB 0.000 . 4.210 2.858 2.826 2.892 . 0 0 "[ . 1 . 2]" 1
321 1 7 CYS QB 1 16 PHE QD 0.000 . 5.500 4.238 3.626 4.501 . 0 0 "[ . 1 . 2]" 1
322 1 7 CYS QB 1 16 PHE QE 0.000 . 5.500 3.639 2.995 4.356 . 0 0 "[ . 1 . 2]" 1
323 1 11 MET ME 1 19 LYS QD 0.000 . 5.500 4.386 2.335 5.608 0.108 2 0 "[ . 1 . 2]" 1
324 1 8 ARG HA 1 11 MET ME 0.000 . 5.210 4.056 3.260 4.302 . 0 0 "[ . 1 . 2]" 1
325 1 6 ILE MD 1 9 ALA MB 0.000 . 4.570 3.524 3.197 5.009 0.439 7 0 "[ . 1 . 2]" 1
326 1 11 MET HA 1 11 MET ME 0.000 . 5.390 4.094 3.970 4.381 . 0 0 "[ . 1 . 2]" 1
327 1 19 LYS QG 1 38 PHE QD 0.000 . 4.620 2.802 2.500 3.643 . 0 0 "[ . 1 . 2]" 1
328 1 32 ALA MB 1 33 CYS QB 0.000 . 4.850 3.699 3.642 3.758 . 0 0 "[ . 1 . 2]" 1
329 1 31 ALA HA 1 34 GLU QB 0.000 . 4.050 2.372 2.329 2.449 . 0 0 "[ . 1 . 2]" 1
330 1 38 PHE HA 1 38 PHE QD 0.000 . 3.560 2.601 2.368 2.706 . 0 0 "[ . 1 . 2]" 1
331 1 15 GLU HA 1 18 TYR QD 0.000 . 4.510 4.312 4.176 4.428 . 0 0 "[ . 1 . 2]" 1
332 1 39 ARG HA 1 39 ARG QG 0.000 . 3.330 2.414 2.272 3.074 . 0 0 "[ . 1 . 2]" 1
333 1 40 ASN HA 1 41 ASP HA 0.000 . 4.700 4.212 4.175 4.225 . 0 0 "[ . 1 . 2]" 1
334 1 44 THR MG 1 45 ALA HA 0.000 . 4.060 3.421 3.344 3.712 . 0 0 "[ . 1 . 2]" 1
335 1 2 GLU H 1 2 GLU QG 0.000 . 3.830 2.940 1.763 3.789 . 0 0 "[ . 1 . 2]" 1
336 1 2 GLU HA 1 2 GLU QG 0.000 . 3.440 2.388 2.187 3.151 . 0 0 "[ . 1 . 2]" 1
337 1 2 GLU QB 1 3 PRO QD 0.000 . 3.560 2.367 2.122 3.421 . 0 0 "[ . 1 . 2]" 1
338 1 2 GLU QG 1 3 PRO QD 0.000 . 3.730 2.841 2.075 3.996 0.266 4 0 "[ . 1 . 2]" 1
339 1 4 ASP H 1 4 ASP QB 0.000 . 3.040 2.465 2.110 3.098 0.058 18 0 "[ . 1 . 2]" 1
340 1 4 ASP QB 1 5 GLU H 0.000 . 3.410 3.621 3.149 4.002 0.592 1 4 "[+ .-** 1 . 2]" 1
341 1 5 GLU H 1 5 GLU QB 0.000 . 2.920 2.426 1.970 3.049 0.129 17 0 "[ . 1 . 2]" 1
342 1 5 GLU H 1 5 GLU QG 0.000 . 4.080 3.085 1.644 4.171 0.091 4 0 "[ . 1 . 2]" 1
343 1 5 GLU H 1 6 ILE QG 0.000 . 4.880 4.046 3.483 4.600 . 0 0 "[ . 1 . 2]" 1
344 1 5 GLU HA 1 5 GLU QG 0.000 . 3.510 2.669 2.163 3.367 . 0 0 "[ . 1 . 2]" 1
345 1 5 GLU HA 1 8 ARG QD 0.000 . 4.720 3.750 2.645 4.672 . 0 0 "[ . 1 . 2]" 1
346 1 5 GLU QB 1 6 ILE H 0.000 . 4.110 2.717 2.346 3.276 . 0 0 "[ . 1 . 2]" 1
347 1 5 GLU QG 1 6 ILE H 0.000 . 5.020 3.442 1.776 4.552 . 0 0 "[ . 1 . 2]" 1
348 1 6 ILE MG 1 10 ARG QD 0.000 . 4.190 3.705 2.653 4.496 0.306 3 0 "[ . 1 . 2]" 1
349 1 6 ILE QG 1 7 CYS H 0.000 . 4.770 3.946 3.758 4.286 . 0 0 "[ . 1 . 2]" 1
350 1 7 CYS HA 1 37 CYS QB 0.000 . 5.340 4.842 4.811 4.903 . 0 0 "[ . 1 . 2]" 1
351 1 7 CYS QB 1 37 CYS QB 0.000 . 3.750 3.894 3.876 3.921 0.171 19 0 "[ . 1 . 2]" 1
352 1 8 ARG H 1 8 ARG QD 0.000 . 4.750 4.227 3.665 4.810 0.060 9 0 "[ . 1 . 2]" 1
353 1 8 ARG HA 1 8 ARG QD 0.000 . 4.730 4.003 3.896 4.133 . 0 0 "[ . 1 . 2]" 1
354 1 8 ARG QB 1 8 ARG QD 0.000 . 2.980 2.255 2.121 2.353 . 0 0 "[ . 1 . 2]" 1
355 1 8 ARG QD 1 16 PHE QD 0.000 . 4.180 4.059 3.781 4.293 0.113 9 0 "[ . 1 . 2]" 1
356 1 10 ARG H 1 10 ARG QG 0.000 . 4.220 3.577 2.095 3.973 . 0 0 "[ . 1 . 2]" 1
357 1 10 ARG HA 1 10 ARG QD 0.000 . 3.890 3.832 2.297 4.005 0.115 19 0 "[ . 1 . 2]" 1
358 1 10 ARG QB 1 10 ARG QD 0.000 . 3.070 2.163 2.112 2.316 . 0 0 "[ . 1 . 2]" 1
359 1 10 ARG QB 1 11 MET HA 0.000 . 5.290 4.347 4.174 4.524 . 0 0 "[ . 1 . 2]" 1
360 1 10 ARG QB 1 11 MET QB 0.000 . 4.580 3.913 3.725 4.195 . 0 0 "[ . 1 . 2]" 1
361 1 10 ARG QB 1 11 MET QG 0.000 . 5.110 3.609 3.023 3.819 . 0 0 "[ . 1 . 2]" 1
362 1 11 MET HA 1 15 GLU QB 0.000 . 5.340 4.308 3.763 4.442 . 0 0 "[ . 1 . 2]" 1
363 1 11 MET QB 1 15 GLU QB 0.000 . 3.210 2.675 2.364 2.857 . 0 0 "[ . 1 . 2]" 1
364 1 11 MET QG 1 15 GLU QB 0.000 . 4.320 4.086 3.451 4.226 . 0 0 "[ . 1 . 2]" 1
365 1 11 MET ME 1 15 GLU QG 0.000 . 5.340 3.516 2.502 5.337 . 0 0 "[ . 1 . 2]" 1
366 1 11 MET ME 1 19 LYS QE 0.000 . 5.340 4.483 3.170 5.481 0.141 2 0 "[ . 1 . 2]" 1
367 1 12 THR H 1 15 GLU QB 0.000 . 3.700 2.831 2.508 2.910 . 0 0 "[ . 1 . 2]" 1
368 1 13 HIS H 1 13 HIS QB 0.000 . 2.860 2.342 2.256 2.679 . 0 0 "[ . 1 . 2]" 1
369 1 13 HIS H 1 14 LYS QB 0.000 . 4.920 4.577 4.340 4.783 . 0 0 "[ . 1 . 2]" 1
370 1 13 HIS HA 1 17 ASN QB 0.000 . 5.340 4.801 4.037 5.058 . 0 0 "[ . 1 . 2]" 1
371 1 13 HIS QB 1 14 LYS H 0.000 . 3.130 2.607 2.520 3.289 0.159 14 0 "[ . 1 . 2]" 1
372 1 14 LYS HA 1 14 LYS QD 0.000 . 4.790 4.075 2.161 4.478 . 0 0 "[ . 1 . 2]" 1
373 1 14 LYS QD 1 14 LYS QG 0.000 . 2.350 2.089 2.028 2.105 . 0 0 "[ . 1 . 2]" 1
374 1 14 LYS QE 1 14 LYS QG 0.000 . 3.100 2.185 2.104 2.346 . 0 0 "[ . 1 . 2]" 1
375 1 14 LYS QG 1 15 GLU H 0.000 . 5.060 2.597 1.841 3.421 . 0 0 "[ . 1 . 2]" 1
376 1 14 LYS QG 1 15 GLU HA 0.000 . 3.800 3.208 3.065 3.384 . 0 0 "[ . 1 . 2]" 1
377 1 15 GLU H 1 15 GLU QB 0.000 . 3.280 2.251 2.207 2.287 . 0 0 "[ . 1 . 2]" 1
378 1 15 GLU H 1 18 TYR QB 0.000 . 5.340 4.728 4.665 4.772 . 0 0 "[ . 1 . 2]" 1
379 1 15 GLU HA 1 15 GLU QG 0.000 . 3.190 2.359 2.260 2.767 . 0 0 "[ . 1 . 2]" 1
380 1 15 GLU HA 1 18 TYR QB 0.000 . 3.200 2.587 2.530 2.636 . 0 0 "[ . 1 . 2]" 1
381 1 15 GLU QG 1 16 PHE H 0.000 . 4.890 3.670 3.390 4.136 . 0 0 "[ . 1 . 2]" 1
382 1 15 GLU QG 1 19 LYS QG 0.000 . 4.110 2.751 2.395 4.309 0.199 10 0 "[ . 1 . 2]" 1
383 1 15 GLU QG 1 19 LYS QD 0.000 . 4.700 4.055 2.648 4.906 0.206 15 0 "[ . 1 . 2]" 1
384 1 15 GLU QG 1 19 LYS QE 0.000 . 3.550 2.792 2.068 3.475 . 0 0 "[ . 1 . 2]" 1
385 1 16 PHE QB 1 17 ASN QB 0.000 . 4.860 4.201 3.814 4.402 . 0 0 "[ . 1 . 2]" 1
386 1 17 ASN H 1 17 ASN QB 0.000 . 2.860 2.259 2.099 2.328 . 0 0 "[ . 1 . 2]" 1
387 1 17 ASN H 1 17 ASN QD 0.000 . 4.870 3.873 2.825 4.675 . 0 0 "[ . 1 . 2]" 1
388 1 17 ASN QB 1 20 SER H 0.000 . 5.340 5.007 4.927 5.136 . 0 0 "[ . 1 . 2]" 1
389 1 18 TYR QB 1 22 VAL MG2 0.000 . 5.000 4.477 4.449 4.513 . 0 0 "[ . 1 . 2]" 1
390 1 19 LYS QD 1 38 PHE QB 0.000 . 5.340 2.653 2.264 2.855 . 0 0 "[ . 1 . 2]" 1
391 1 23 CYS HA 1 30 VAL QG 0.000 . 5.070 4.429 4.239 5.059 . 0 0 "[ . 1 . 2]" 1
392 1 23 CYS QB 1 30 VAL QG 0.000 . 3.390 3.097 2.917 3.728 0.338 10 0 "[ . 1 . 2]" 1
393 1 24 ASN H 1 24 ASN QB 0.000 . 2.850 2.300 2.217 2.515 . 0 0 "[ . 1 . 2]" 1
394 1 24 ASN H 1 24 ASN QD 0.000 . 5.030 3.900 2.695 4.578 . 0 0 "[ . 1 . 2]" 1
395 1 24 ASN H 1 30 VAL QG 0.000 . 4.110 3.783 3.556 4.468 0.358 18 0 "[ . 1 . 2]" 1
396 1 24 ASN HA 1 30 VAL QG 0.000 . 3.120 2.182 1.919 2.919 . 0 0 "[ . 1 . 2]" 1
397 1 24 ASN QB 1 25 GLY H 0.000 . 3.790 2.889 2.863 2.916 . 0 0 "[ . 1 . 2]" 1
398 1 24 ASN QB 1 30 VAL QG 0.000 . 4.010 3.417 3.083 4.028 0.018 18 0 "[ . 1 . 2]" 1
399 1 26 CYS QB 1 50 GLN QB 0.000 . 6.650 6.714 6.673 6.784 0.134 17 0 "[ . 1 . 2]" 1
400 1 26 CYS QB 1 50 GLN QG 0.000 . 5.520 5.333 5.082 5.503 . 0 0 "[ . 1 . 2]" 1
401 1 27 GLY QA 1 29 GLN QG 0.000 . 5.180 4.792 4.039 5.161 . 0 0 "[ . 1 . 2]" 1
402 1 28 ASP H 1 29 GLN QG 0.000 . 5.340 3.853 3.118 4.180 . 0 0 "[ . 1 . 2]" 1
403 1 28 ASP HA 1 30 VAL QG 0.000 . 4.640 2.843 2.630 3.934 . 0 0 "[ . 1 . 2]" 1
404 1 28 ASP QB 1 29 GLN H 0.000 . 4.470 3.645 3.531 3.960 . 0 0 "[ . 1 . 2]" 1
405 1 29 GLN H 1 30 VAL QG 0.000 . 4.680 3.306 3.218 4.374 . 0 0 "[ . 1 . 2]" 1
406 1 29 GLN HA 1 30 VAL QG 0.000 . 5.220 4.282 3.817 4.386 . 0 0 "[ . 1 . 2]" 1
407 1 29 GLN QB 1 32 ALA MB 0.000 . 3.850 2.347 2.269 2.582 . 0 0 "[ . 1 . 2]" 1
408 1 29 GLN QB 1 33 CYS H 0.000 . 4.400 3.335 3.278 3.465 . 0 0 "[ . 1 . 2]" 1
409 1 29 GLN QG 1 32 ALA MB 0.000 . 5.130 3.667 3.512 4.083 . 0 0 "[ . 1 . 2]" 1
410 1 29 GLN QG 1 42 VAL HA 0.000 . 5.340 5.453 5.410 5.541 0.201 3 0 "[ . 1 . 2]" 1
411 1 30 VAL H 1 30 VAL QG 0.000 . 3.240 1.831 1.751 2.664 . 0 0 "[ . 1 . 2]" 1
412 1 30 VAL HA 1 30 VAL QG 0.000 . 3.130 2.110 2.062 2.585 . 0 0 "[ . 1 . 2]" 1
413 1 30 VAL QG 1 31 ALA H 0.000 . 3.210 2.874 1.704 3.173 . 0 0 "[ . 1 . 2]" 1
414 1 30 VAL QG 1 31 ALA HA 0.000 . 4.000 3.510 2.675 3.849 . 0 0 "[ . 1 . 2]" 1
415 1 30 VAL QG 1 32 ALA H 0.000 . 4.860 4.532 3.858 4.704 . 0 0 "[ . 1 . 2]" 1
416 1 30 VAL QG 1 34 GLU H 0.000 . 5.140 4.244 3.970 4.837 . 0 0 "[ . 1 . 2]" 1
417 1 30 VAL QG 1 34 GLU QG 0.000 . 4.060 3.100 2.746 4.037 . 0 0 "[ . 1 . 2]" 1
418 1 35 ALA HA 1 36 GLU QG 0.000 . 5.010 4.428 4.389 4.486 . 0 0 "[ . 1 . 2]" 1
419 1 35 ALA MB 1 36 GLU QG 0.000 . 3.900 2.415 2.337 2.511 . 0 0 "[ . 1 . 2]" 1
420 1 36 GLU H 1 36 GLU QG 0.000 . 3.640 2.624 2.504 2.716 . 0 0 "[ . 1 . 2]" 1
421 1 36 GLU HA 1 36 GLU QG 0.000 . 3.150 2.486 2.297 2.829 . 0 0 "[ . 1 . 2]" 1
422 1 36 GLU QB 1 39 ARG QB 0.000 . 4.000 2.257 2.212 2.374 . 0 0 "[ . 1 . 2]" 1
423 1 37 CYS H 1 37 CYS QB 0.000 . 3.670 2.963 2.919 2.991 . 0 0 "[ . 1 . 2]" 1
424 1 37 CYS QB 1 39 ARG H 0.000 . 5.340 3.509 3.406 3.587 . 0 0 "[ . 1 . 2]" 1
425 1 38 PHE HA 1 43 TYR QB 0.000 . 4.410 2.476 2.426 2.540 . 0 0 "[ . 1 . 2]" 1
426 1 39 ARG H 1 39 ARG QB 0.000 . 3.280 2.420 2.346 2.592 . 0 0 "[ . 1 . 2]" 1
427 1 39 ARG H 1 39 ARG QG 0.000 . 4.320 3.555 2.171 4.090 . 0 0 "[ . 1 . 2]" 1
428 1 39 ARG H 1 39 ARG QD 0.000 . 5.340 4.391 3.334 4.782 . 0 0 "[ . 1 . 2]" 1
429 1 39 ARG HA 1 39 ARG QD 0.000 . 4.260 3.783 2.220 4.303 0.043 4 0 "[ . 1 . 2]" 1
430 1 39 ARG QB 1 39 ARG QD 0.000 . 2.910 2.236 2.111 2.807 . 0 0 "[ . 1 . 2]" 1
431 1 41 ASP H 1 41 ASP QB 0.000 . 3.420 2.424 2.208 2.791 . 0 0 "[ . 1 . 2]" 1
432 1 41 ASP QB 1 42 VAL MG2 0.000 . 5.310 3.603 3.499 4.166 . 0 0 "[ . 1 . 2]" 1
433 1 42 VAL H 1 43 TYR QB 0.000 . 4.950 4.337 4.294 4.363 . 0 0 "[ . 1 . 2]" 1
434 1 44 THR HA 1 48 GLU QG 0.000 . 4.880 3.445 3.112 5.069 0.189 15 0 "[ . 1 . 2]" 1
435 1 44 THR MG 1 48 GLU QG 0.000 . 3.880 2.383 1.970 3.993 0.113 9 0 "[ . 1 . 2]" 1
436 1 45 ALA HA 1 48 GLU QG 0.000 . 4.430 3.622 2.150 4.841 0.411 15 0 "[ . 1 . 2]" 1
437 1 48 GLU H 1 48 GLU QG 0.000 . 3.210 2.242 1.735 3.525 0.315 5 0 "[ . 1 . 2]" 1
438 1 48 GLU HA 1 48 GLU QG 0.000 . 3.300 2.693 2.148 3.301 0.001 10 0 "[ . 1 . 2]" 1
439 1 50 GLN H 1 50 GLN QG 0.000 . 4.590 2.618 2.562 2.668 . 0 0 "[ . 1 . 2]" 1
440 1 50 GLN QG 1 51 LYS H 0.000 . 5.140 4.152 3.844 4.541 . 0 0 "[ . 1 . 2]" 1
441 1 51 LYS H 1 51 LYS QG 0.000 . 3.940 2.775 1.990 3.956 0.016 1 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 79
_Distance_constraint_stats_list.Viol_total 105.812
_Distance_constraint_stats_list.Viol_max 0.152
_Distance_constraint_stats_list.Viol_rms 0.0255
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0670
_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 12 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 2.031 0.116 17 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 VAL 2.031 0.116 17 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 0.318 0.060 16 0 "[ . 1 . 2]"
1 33 CYS 0.996 0.152 10 0 "[ . 1 . 2]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 0.318 0.060 16 0 "[ . 1 . 2]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 PHE 0.996 0.152 10 0 "[ . 1 . 2]"
1 39 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASN 1.945 0.139 9 0 "[ . 1 . 2]"
1 41 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 THR 1.945 0.139 9 0 "[ . 1 . 2]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 THR O 1 16 PHE H 0.000 . 2.200 1.981 1.883 2.029 . 0 0 "[ . 1 . 2]" 2
2 1 12 THR O 1 16 PHE N 0.000 . 3.200 2.925 2.824 2.978 . 0 0 "[ . 1 . 2]" 2
3 1 14 LYS O 1 18 TYR H 0.000 . 2.200 2.077 2.019 2.135 . 0 0 "[ . 1 . 2]" 2
4 1 14 LYS O 1 18 TYR N 0.000 . 3.200 2.995 2.941 3.054 . 0 0 "[ . 1 . 2]" 2
5 1 15 GLU O 1 19 LYS H 0.000 . 2.200 1.985 1.927 2.028 . 0 0 "[ . 1 . 2]" 2
6 1 15 GLU O 1 19 LYS N 0.000 . 3.200 2.963 2.903 3.005 . 0 0 "[ . 1 . 2]" 2
7 1 16 PHE O 1 20 SER H 0.000 . 2.200 2.028 1.961 2.078 . 0 0 "[ . 1 . 2]" 2
8 1 16 PHE O 1 20 SER N 0.000 . 3.200 2.922 2.861 2.979 . 0 0 "[ . 1 . 2]" 2
9 1 18 TYR O 1 22 VAL H 0.000 . 2.200 2.302 2.295 2.316 0.116 17 0 "[ . 1 . 2]" 2
10 1 18 TYR O 1 22 VAL N 0.000 . 3.200 3.162 3.145 3.177 . 0 0 "[ . 1 . 2]" 2
11 1 19 LYS O 1 23 CYS H 0.000 . 2.200 2.037 2.001 2.085 . 0 0 "[ . 1 . 2]" 2
12 1 19 LYS O 1 23 CYS N 0.000 . 3.200 2.991 2.959 3.034 . 0 0 "[ . 1 . 2]" 2
13 1 20 SER O 1 24 ASN H 0.000 . 2.200 1.907 1.844 1.974 . 0 0 "[ . 1 . 2]" 2
14 1 20 SER O 1 24 ASN N 0.000 . 3.200 2.838 2.791 2.874 . 0 0 "[ . 1 . 2]" 2
15 1 23 CYS O 1 26 CYS H 0.000 . 2.200 1.991 1.919 2.073 . 0 0 "[ . 1 . 2]" 2
16 1 23 CYS O 1 26 CYS N 0.000 . 3.200 2.903 2.827 2.984 . 0 0 "[ . 1 . 2]" 2
17 1 29 GLN O 1 33 CYS H 0.000 . 2.200 1.645 1.608 1.698 . 0 0 "[ . 1 . 2]" 2
18 1 29 GLN O 1 33 CYS N 0.000 . 3.200 2.597 2.565 2.631 . 0 0 "[ . 1 . 2]" 2
19 1 30 VAL O 1 34 GLU H 0.000 . 2.200 2.008 1.967 2.067 . 0 0 "[ . 1 . 2]" 2
20 1 30 VAL O 1 34 GLU N 0.000 . 3.200 2.847 2.821 2.895 . 0 0 "[ . 1 . 2]" 2
21 1 31 ALA O 1 35 ALA H 0.000 . 2.200 2.210 2.172 2.260 0.060 16 0 "[ . 1 . 2]" 2
22 1 31 ALA O 1 35 ALA N 0.000 . 3.200 2.865 2.828 2.930 . 0 0 "[ . 1 . 2]" 2
23 1 33 CYS O 1 38 PHE H 0.000 . 2.600 2.559 2.470 2.752 0.152 10 0 "[ . 1 . 2]" 2
24 1 33 CYS O 1 38 PHE N 0.000 . 3.200 3.189 3.117 3.343 0.143 10 0 "[ . 1 . 2]" 2
25 1 36 GLU O 1 39 ARG H 0.000 . 2.200 1.786 1.707 1.834 . 0 0 "[ . 1 . 2]" 2
26 1 36 GLU O 1 39 ARG N 0.000 . 3.200 2.655 2.572 2.705 . 0 0 "[ . 1 . 2]" 2
27 1 40 ASN OD1 1 43 TYR H 0.000 . 2.200 1.564 1.457 1.671 . 0 0 "[ . 1 . 2]" 2
28 1 40 ASN OD1 1 43 TYR N 0.000 . 3.200 2.456 2.388 2.555 . 0 0 "[ . 1 . 2]" 2
29 1 40 ASN O 1 44 THR H 0.000 . 2.200 2.267 2.231 2.339 0.139 9 0 "[ . 1 . 2]" 2
30 1 40 ASN O 1 44 THR N 0.000 . 3.200 3.231 3.197 3.315 0.115 9 0 "[ . 1 . 2]" 2
31 1 41 ASP O 1 45 ALA H 0.000 . 2.200 1.960 1.889 2.177 . 0 0 "[ . 1 . 2]" 2
32 1 41 ASP O 1 45 ALA N 0.000 . 3.200 2.927 2.863 3.136 . 0 0 "[ . 1 . 2]" 2
33 1 42 VAL O 1 46 CYS H 0.000 . 2.200 1.704 1.669 1.770 . 0 0 "[ . 1 . 2]" 2
34 1 42 VAL O 1 46 CYS N 0.000 . 3.200 2.653 2.616 2.707 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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