NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382581 |
1jkz   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jkz
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 508
_Distance_constraint_stats_list.Viol_count 770
_Distance_constraint_stats_list.Viol_total 1570.768
_Distance_constraint_stats_list.Viol_max 0.367
_Distance_constraint_stats_list.Viol_rms 0.0336
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.1020
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 THR 0.421 0.154 19 0 "[ . 1 . 2]"
1 3 CYS 0.812 0.154 19 0 "[ . 1 . 2]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 HIS 0.076 0.041 6 0 "[ . 1 . 2]"
1 6 LEU 2.452 0.189 18 0 "[ . 1 . 2]"
1 7 ALA 0.065 0.049 15 0 "[ . 1 . 2]"
1 8 ASP 0.058 0.058 11 0 "[ . 1 . 2]"
1 9 THR 0.329 0.122 17 0 "[ . 1 . 2]"
1 10 TYR 1.996 0.199 3 0 "[ . 1 . 2]"
1 11 ARG 1.622 0.160 20 0 "[ . 1 . 2]"
1 12 GLY 0.833 0.160 20 0 "[ . 1 . 2]"
1 13 VAL 0.309 0.157 3 0 "[ . 1 . 2]"
1 14 CYS 1.405 0.157 19 0 "[ . 1 . 2]"
1 15 PHE 1.009 0.137 7 0 "[ . 1 . 2]"
1 16 THR 0.137 0.137 7 0 "[ . 1 . 2]"
1 17 ASN 1.765 0.096 13 0 "[ . 1 . 2]"
1 18 ALA 0.321 0.092 19 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 7.308 0.219 14 0 "[ . 1 . 2]"
1 21 ASP 3.556 0.219 14 0 "[ . 1 . 2]"
1 22 ASP 4.163 0.172 5 0 "[ . 1 . 2]"
1 23 HIS 18.560 0.342 5 0 "[ . 1 . 2]"
1 24 CYS 6.485 0.254 1 0 "[ . 1 . 2]"
1 25 LYS 1.026 0.058 13 0 "[ . 1 . 2]"
1 26 ASN 1.826 0.096 20 0 "[ . 1 . 2]"
1 27 LYS 7.763 0.342 5 0 "[ . 1 . 2]"
1 28 ALA 1.553 0.159 18 0 "[ . 1 . 2]"
1 29 HIS 10.630 0.367 4 0 "[ . 1 . 2]"
1 30 LEU 7.553 0.367 4 0 "[ . 1 . 2]"
1 31 ILE 8.227 0.239 17 0 "[ . 1 . 2]"
1 32 SER 1.380 0.092 8 0 "[ . 1 . 2]"
1 33 GLY 0.694 0.099 15 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 0.168 0.047 5 0 "[ . 1 . 2]"
1 36 HIS 1.009 0.218 18 0 "[ . 1 . 2]"
1 37 ASN 2.400 0.206 10 0 "[ . 1 . 2]"
1 38 TRP 7.429 0.331 7 0 "[ . 1 . 2]"
1 39 LYS 2.285 0.242 15 0 "[ . 1 . 2]"
1 40 CYS 7.117 0.182 12 0 "[ . 1 . 2]"
1 41 PHE 2.364 0.242 15 0 "[ . 1 . 2]"
1 42 CYS 5.622 0.183 9 0 "[ . 1 . 2]"
1 43 THR 2.102 0.165 9 0 "[ . 1 . 2]"
1 44 GLN 0.623 0.122 12 0 "[ . 1 . 2]"
1 45 ASN 1.995 0.097 11 0 "[ . 1 . 2]"
1 46 CYS 0.510 0.108 4 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 1 LYS HA 1 1 LYS QG 3.550 . 5.000 2.585 2.411 3.357 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 1 LYS QD 3.470 . 6.000 4.054 3.993 4.281 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR HA 1 45 ASN HA 2.950 . 3.500 3.155 2.720 3.454 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR MG 1 45 ASN HA 3.460 . 6.000 2.981 2.288 4.884 . 0 0 "[ . 1 . 2]" 1
5 1 1 LYS QG 1 2 THR H 3.410 . 6.000 3.939 3.176 4.592 . 0 0 "[ . 1 . 2]" 1
6 1 1 LYS QB 1 2 THR H 3.280 . 4.500 2.602 1.918 3.921 . 0 0 "[ . 1 . 2]" 1
7 1 1 LYS HA 1 2 THR H 2.530 . 2.900 2.600 2.302 2.757 . 0 0 "[ . 1 . 2]" 1
8 1 2 THR H 1 2 THR MG 3.850 . 6.000 2.966 2.167 3.304 . 0 0 "[ . 1 . 2]" 1
9 1 2 THR H 1 2 THR HB 4.040 . 5.000 3.800 3.346 3.958 . 0 0 "[ . 1 . 2]" 1
10 1 2 THR HB 1 3 CYS H 2.830 . 3.500 2.746 2.201 3.654 0.154 19 0 "[ . 1 . 2]" 1
11 1 2 THR MG 1 3 CYS H 3.570 . 6.000 3.724 3.440 3.912 . 0 0 "[ . 1 . 2]" 1
12 1 2 THR HA 1 3 CYS H 2.620 . 2.900 2.351 2.213 2.480 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS H 1 3 CYS QB 3.210 . 4.100 2.665 2.477 3.136 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 44 GLN QB 4.530 . 6.000 4.014 3.629 4.467 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 46 CYS HB3 4.090 . 5.000 3.962 3.745 4.269 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 46 CYS HB2 4.260 . 5.000 4.982 4.799 5.108 0.108 4 0 "[ . 1 . 2]" 1
17 1 4 GLU HA 1 4 GLU QG 3.740 . 6.000 2.625 2.328 3.501 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLU HA 1 43 THR HA 2.990 . 3.500 2.547 1.853 3.136 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLU QG 1 41 PHE HB3 3.950 . 6.000 4.112 3.259 4.662 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS QB 1 4 GLU H 3.190 . 4.500 2.989 2.463 3.207 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HA 1 4 GLU H 2.660 . 2.900 2.187 2.137 2.358 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLU H 1 4 GLU QB 2.860 . 4.500 2.575 2.411 2.943 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLU H 1 4 GLU QG 3.500 . 6.000 2.754 2.141 3.033 . 0 0 "[ . 1 . 2]" 1
24 1 5 HIS HB3 1 5 HIS HD2 3.470 . 5.000 3.625 2.696 3.693 . 0 0 "[ . 1 . 2]" 1
25 1 5 HIS HB2 1 5 HIS HD2 3.450 . 5.000 2.740 2.680 3.752 . 0 0 "[ . 1 . 2]" 1
26 1 5 HIS HD2 1 44 GLN HB3 3.470 . 5.000 3.802 2.992 5.035 0.035 17 0 "[ . 1 . 2]" 1
27 1 4 GLU QG 1 5 HIS H 3.810 . 6.000 3.990 3.530 4.558 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLU HA 1 5 HIS H 2.670 . 2.900 2.203 2.133 2.346 . 0 0 "[ . 1 . 2]" 1
29 1 4 GLU QB 1 5 HIS H 3.380 . 4.500 2.917 2.485 3.216 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLU H 1 5 HIS H 4.530 . 5.000 4.466 4.386 4.525 . 0 0 "[ . 1 . 2]" 1
31 1 5 HIS H 1 5 HIS HB3 3.600 . 5.000 3.863 3.781 3.908 . 0 0 "[ . 1 . 2]" 1
32 1 5 HIS H 1 5 HIS HB2 3.460 . 5.000 2.780 2.637 2.863 . 0 0 "[ . 1 . 2]" 1
33 1 5 HIS H 1 41 PHE HB3 2.890 . 4.100 3.586 2.770 4.141 0.041 6 0 "[ . 1 . 2]" 1
34 1 5 HIS H 1 41 PHE QD 4.070 . 7.000 4.501 3.304 5.193 . 0 0 "[ . 1 . 2]" 1
35 1 5 HIS H 1 42 CYS H 3.440 . 5.000 2.737 2.545 3.266 . 0 0 "[ . 1 . 2]" 1
36 1 6 LEU HA 1 6 LEU MD2 3.470 . 5.000 3.182 2.232 3.951 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU HA 1 6 LEU MD1 4.240 . 6.000 3.431 2.285 3.854 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU HA 1 41 PHE HA 3.020 . 3.500 2.004 1.785 2.291 0.015 10 0 "[ . 1 . 2]" 1
39 1 6 LEU HB3 1 6 LEU MD1 3.480 . 5.000 2.504 2.235 3.191 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU MD1 1 8 ASP HA 5.090 . 6.090 4.552 2.609 5.151 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU MD1 1 6 LEU MD2 2.610 . 3.000 1.925 1.831 2.077 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU MD2 1 39 LYS HA 4.430 . 6.000 4.596 2.948 5.216 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU MD2 1 41 PHE QD 4.810 . 8.000 4.362 2.666 5.041 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU HB3 1 6 LEU HG 3.000 . 3.500 2.836 2.468 3.025 . 0 0 "[ . 1 . 2]" 1
45 1 6 LEU HA 1 6 LEU HG 3.880 . 5.000 2.972 2.621 3.860 . 0 0 "[ . 1 . 2]" 1
46 1 5 HIS HA 1 6 LEU H 2.400 . 2.900 2.195 2.141 2.265 . 0 0 "[ . 1 . 2]" 1
47 1 6 LEU H 1 6 LEU HA 2.770 . 3.000 2.902 2.866 2.919 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU H 1 6 LEU HB3 2.740 . 2.900 2.369 2.269 2.440 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU H 1 6 LEU MD1 4.610 . 6.000 4.170 3.768 4.307 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU H 1 6 LEU HG 4.040 . 5.000 4.537 4.241 4.665 . 0 0 "[ . 1 . 2]" 1
51 1 6 LEU H 1 6 LEU MD2 4.500 . 6.000 3.987 3.814 4.266 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU H 1 6 LEU HB2 2.730 . 2.900 2.784 2.602 2.943 0.043 16 0 "[ . 1 . 2]" 1
53 1 6 LEU H 1 41 PHE QD 3.630 . 5.000 4.170 3.598 4.510 . 0 0 "[ . 1 . 2]" 1
54 1 6 LEU HA 1 7 ALA MB 4.240 . 6.000 3.935 3.873 3.984 . 0 0 "[ . 1 . 2]" 1
55 1 6 LEU MD2 1 7 ALA MB 4.710 . 7.000 3.904 3.417 5.375 . 0 0 "[ . 1 . 2]" 1
56 1 7 ALA MB 1 10 TYR QD 3.480 . 8.000 4.590 4.189 4.862 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU MD2 1 7 ALA H 3.680 . 6.000 2.976 2.178 4.617 . 0 0 "[ . 1 . 2]" 1
58 1 6 LEU HA 1 7 ALA H 2.460 . 2.900 2.162 2.146 2.183 . 0 0 "[ . 1 . 2]" 1
59 1 6 LEU MD1 1 7 ALA H 4.460 . 6.000 3.828 2.148 4.690 . 0 0 "[ . 1 . 2]" 1
60 1 6 LEU HG 1 7 ALA H 3.430 . 5.000 3.389 2.982 4.788 . 0 0 "[ . 1 . 2]" 1
61 1 7 ALA H 1 7 ALA MB 3.170 . 4.100 2.159 2.083 2.256 . 0 0 "[ . 1 . 2]" 1
62 1 7 ALA H 1 41 PHE HA 3.010 . 3.500 3.356 3.126 3.549 0.049 15 0 "[ . 1 . 2]" 1
63 1 7 ALA HA 1 8 ASP H 2.480 . 2.900 2.137 2.097 2.191 . 0 0 "[ . 1 . 2]" 1
64 1 8 ASP H 1 8 ASP QB 3.040 . 4.500 2.452 2.265 2.757 . 0 0 "[ . 1 . 2]" 1
65 1 8 ASP H 1 9 THR H 3.370 . 3.500 2.732 2.403 3.558 0.058 11 0 "[ . 1 . 2]" 1
66 1 8 ASP QB 1 9 THR MG 4.070 . 7.000 3.967 3.011 5.495 . 0 0 "[ . 1 . 2]" 1
67 1 9 THR HA 1 9 THR MG 3.120 . 4.400 2.602 2.264 3.235 . 0 0 "[ . 1 . 2]" 1
68 1 7 ALA MB 1 9 THR H 4.610 . 5.600 2.658 2.433 3.098 . 0 0 "[ . 1 . 2]" 1
69 1 8 ASP QB 1 9 THR H 3.990 . 6.000 3.422 2.982 4.022 . 0 0 "[ . 1 . 2]" 1
70 1 9 THR H 1 9 THR MG 3.630 . 6.000 2.854 2.014 3.851 . 0 0 "[ . 1 . 2]" 1
71 1 9 THR H 1 10 TYR H 3.180 . 3.500 3.130 1.915 3.622 0.122 17 0 "[ . 1 . 2]" 1
72 1 10 TYR HA 1 10 TYR QD 3.470 . 6.000 2.269 2.096 2.636 . 0 0 "[ . 1 . 2]" 1
73 1 7 ALA MB 1 10 TYR HB3 3.600 . 6.000 4.556 3.835 5.014 . 0 0 "[ . 1 . 2]" 1
74 1 10 TYR HB3 1 10 TYR QD 2.890 . 3.800 2.285 2.249 2.318 . 0 0 "[ . 1 . 2]" 1
75 1 10 TYR HB2 1 10 TYR QD 2.890 . 5.500 2.697 2.564 2.745 . 0 0 "[ . 1 . 2]" 1
76 1 10 TYR QD 1 20 CYS HA 3.520 . 7.000 4.128 3.148 4.557 . 0 0 "[ . 1 . 2]" 1
77 1 10 TYR QD 1 23 HIS HB2 3.400 . 7.000 3.048 2.155 3.592 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR QD 1 23 HIS HB3 3.410 . 7.000 3.744 2.866 4.195 . 0 0 "[ . 1 . 2]" 1
79 1 10 TYR QD 1 40 CYS HB3 3.500 . 7.000 4.296 3.371 4.612 . 0 0 "[ . 1 . 2]" 1
80 1 10 TYR QE 1 14 CYS HB2 3.460 . 7.000 3.049 2.110 4.998 . 0 0 "[ . 1 . 2]" 1
81 1 10 TYR QE 1 20 CYS HB3 4.010 . 7.000 5.299 4.644 5.749 . 0 0 "[ . 1 . 2]" 1
82 1 10 TYR QE 1 20 CYS HA 3.240 . 5.500 3.231 2.710 3.799 . 0 0 "[ . 1 . 2]" 1
83 1 10 TYR QE 1 23 HIS HB3 3.890 . 7.000 3.608 3.242 4.102 . 0 0 "[ . 1 . 2]" 1
84 1 10 TYR QE 1 23 HIS HB2 3.680 . 7.000 3.008 2.559 3.467 . 0 0 "[ . 1 . 2]" 1
85 1 10 TYR QE 1 40 CYS HB2 3.810 . 7.000 4.136 3.328 4.417 . 0 0 "[ . 1 . 2]" 1
86 1 7 ALA MB 1 10 TYR H 3.850 . 6.000 4.172 2.876 4.590 . 0 0 "[ . 1 . 2]" 1
87 1 9 THR HA 1 10 TYR H 2.990 . 3.500 2.661 2.368 3.540 0.040 11 0 "[ . 1 . 2]" 1
88 1 10 TYR H 1 10 TYR HB2 3.030 . 3.500 2.970 2.819 3.392 . 0 0 "[ . 1 . 2]" 1
89 1 10 TYR H 1 10 TYR HB3 2.900 . 3.500 2.535 2.469 2.685 . 0 0 "[ . 1 . 2]" 1
90 1 11 ARG HA 1 11 ARG QD 3.740 . 5.000 4.197 3.941 4.543 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG QB 1 11 ARG HE 3.910 . 6.000 2.463 1.938 3.919 . 0 0 "[ . 1 . 2]" 1
92 1 11 ARG HA 1 11 ARG HE 4.400 . 5.000 4.597 3.785 5.102 0.102 1 0 "[ . 1 . 2]" 1
93 1 11 ARG HA 1 11 ARG HG3 3.440 . 5.000 3.431 3.020 3.802 . 0 0 "[ . 1 . 2]" 1
94 1 11 ARG HA 1 11 ARG HG2 3.250 . 3.500 2.888 2.564 3.620 0.120 18 0 "[ . 1 . 2]" 1
95 1 10 TYR HB3 1 11 ARG H 4.090 . 5.000 3.401 2.889 4.451 . 0 0 "[ . 1 . 2]" 1
96 1 10 TYR QD 1 11 ARG H 3.790 . 6.000 2.650 2.178 3.343 . 0 0 "[ . 1 . 2]" 1
97 1 10 TYR HA 1 11 ARG H 2.680 . 3.100 2.636 2.176 2.928 . 0 0 "[ . 1 . 2]" 1
98 1 11 ARG H 1 11 ARG HG3 3.040 . 3.500 2.472 2.124 3.212 . 0 0 "[ . 1 . 2]" 1
99 1 11 ARG H 1 11 ARG QD 4.870 . 6.400 4.172 3.895 4.902 . 0 0 "[ . 1 . 2]" 1
100 1 11 ARG H 1 11 ARG QB 3.490 . 5.000 2.711 2.554 2.993 . 0 0 "[ . 1 . 2]" 1
101 1 11 ARG H 1 11 ARG HG2 3.710 . 5.000 3.124 1.831 4.248 . 0 0 "[ . 1 . 2]" 1
102 1 10 TYR QD 1 12 GLY H 4.260 . 7.000 4.268 2.861 5.559 . 0 0 "[ . 1 . 2]" 1
103 1 11 ARG QB 1 12 GLY H 3.890 . 6.000 3.218 1.862 3.849 . 0 0 "[ . 1 . 2]" 1
104 1 11 ARG HA 1 12 GLY H 2.660 . 2.900 2.682 2.113 3.060 0.160 20 0 "[ . 1 . 2]" 1
105 1 11 ARG QG 1 12 GLY H 4.530 . 6.000 4.269 3.874 4.460 . 0 0 "[ . 1 . 2]" 1
106 1 12 GLY H 1 12 GLY HA3 2.810 . 3.500 2.701 2.326 2.938 . 0 0 "[ . 1 . 2]" 1
107 1 13 VAL HA 1 13 VAL MG1 3.560 . 5.000 2.340 2.260 2.424 . 0 0 "[ . 1 . 2]" 1
108 1 13 VAL MG1 1 14 CYS HA 4.570 . 6.000 3.836 3.610 4.138 . 0 0 "[ . 1 . 2]" 1
109 1 13 VAL MG1 1 38 TRP HA 4.460 . 6.000 3.324 1.819 4.335 . 0 0 "[ . 1 . 2]" 1
110 1 13 VAL HA 1 13 VAL MG2 3.240 . 3.700 2.396 2.303 2.470 . 0 0 "[ . 1 . 2]" 1
111 1 13 VAL MG1 1 13 VAL MG2 2.930 . 3.400 2.054 1.903 2.108 . 0 0 "[ . 1 . 2]" 1
112 1 13 VAL MG2 1 38 TRP HB2 5.090 2.800 6.090 4.496 3.356 5.196 . 0 0 "[ . 1 . 2]" 1
113 1 12 GLY HA3 1 13 VAL H 2.960 . 3.500 2.242 2.148 2.505 . 0 0 "[ . 1 . 2]" 1
114 1 12 GLY HA2 1 13 VAL H 2.980 . 3.500 3.186 2.600 3.506 0.006 1 0 "[ . 1 . 2]" 1
115 1 13 VAL H 1 13 VAL HB 2.830 . 3.500 2.541 2.448 2.616 . 0 0 "[ . 1 . 2]" 1
116 1 13 VAL H 1 13 VAL MG1 3.740 . 5.000 3.800 3.772 3.818 . 0 0 "[ . 1 . 2]" 1
117 1 13 VAL H 1 13 VAL MG2 3.370 . 4.500 2.307 2.117 2.464 . 0 0 "[ . 1 . 2]" 1
118 1 13 VAL MG2 1 14 CYS H 4.190 . 5.000 3.934 3.763 4.249 . 0 0 "[ . 1 . 2]" 1
119 1 13 VAL HB 1 14 CYS H 4.210 . 5.000 3.891 3.619 4.342 . 0 0 "[ . 1 . 2]" 1
120 1 13 VAL MG1 1 14 CYS H 2.960 . 3.500 2.205 1.867 3.062 . 0 0 "[ . 1 . 2]" 1
121 1 13 VAL HA 1 14 CYS H 2.550 . 2.900 2.289 2.187 2.373 . 0 0 "[ . 1 . 2]" 1
122 1 14 CYS H 1 14 CYS HB3 3.080 . 3.500 2.531 2.432 2.706 . 0 0 "[ . 1 . 2]" 1
123 1 14 CYS H 1 14 CYS HB2 3.000 . 3.500 2.968 2.630 3.216 . 0 0 "[ . 1 . 2]" 1
124 1 14 CYS H 1 38 TRP HA 3.740 . 5.000 2.846 2.212 3.603 . 0 0 "[ . 1 . 2]" 1
125 1 14 CYS H 1 38 TRP HB2 3.890 . 5.000 5.037 4.715 5.157 0.157 19 0 "[ . 1 . 2]" 1
126 1 15 PHE HB3 1 16 THR MG 4.400 . 6.000 3.102 2.569 3.309 . 0 0 "[ . 1 . 2]" 1
127 1 15 PHE HB2 1 16 THR MG 4.190 . 6.000 3.049 2.783 3.315 . 0 0 "[ . 1 . 2]" 1
128 1 15 PHE HB2 1 15 PHE QD 3.060 . 4.100 2.611 2.486 2.650 . 0 0 "[ . 1 . 2]" 1
129 1 15 PHE HB3 1 15 PHE QD 3.270 . 4.100 2.264 2.256 2.301 . 0 0 "[ . 1 . 2]" 1
130 1 15 PHE QD 1 16 THR H 3.890 . 7.000 3.907 3.850 3.992 . 0 0 "[ . 1 . 2]" 1
131 1 15 PHE QD 1 16 THR MG 4.760 . 8.000 4.489 4.197 4.587 . 0 0 "[ . 1 . 2]" 1
132 1 13 VAL MG2 1 15 PHE QE 4.940 . 8.000 3.975 3.316 4.483 . 0 0 "[ . 1 . 2]" 1
133 1 15 PHE HB2 1 15 PHE QE 4.210 . 5.600 4.463 4.422 4.478 . 0 0 "[ . 1 . 2]" 1
134 1 13 VAL MG1 1 15 PHE H 5.000 . 6.000 4.452 1.964 5.049 . 0 0 "[ . 1 . 2]" 1
135 1 14 CYS HB2 1 15 PHE H 4.110 . 5.000 3.962 3.786 4.427 . 0 0 "[ . 1 . 2]" 1
136 1 15 PHE H 1 15 PHE HA 2.610 . 2.900 2.908 2.264 2.947 0.047 12 0 "[ . 1 . 2]" 1
137 1 15 PHE H 1 15 PHE HB2 3.070 . 3.500 2.694 2.524 3.585 0.085 7 0 "[ . 1 . 2]" 1
138 1 15 PHE H 1 15 PHE HB3 3.660 . 5.000 3.797 3.694 4.127 . 0 0 "[ . 1 . 2]" 1
139 1 15 PHE H 1 15 PHE QD 3.730 . 7.000 2.355 2.040 3.135 . 0 0 "[ . 1 . 2]" 1
140 1 15 PHE H 1 16 THR H 2.900 . 3.500 2.206 1.972 3.637 0.137 7 0 "[ . 1 . 2]" 1
141 1 13 VAL MG1 1 15 PHE HZ 4.170 . 6.000 3.696 2.728 4.890 . 0 0 "[ . 1 . 2]" 1
142 1 16 THR HA 1 16 THR MG 3.460 . 5.000 2.372 2.266 2.506 . 0 0 "[ . 1 . 2]" 1
143 1 16 THR MG 1 19 SER QB 4.240 . 7.000 4.852 4.372 5.567 . 0 0 "[ . 1 . 2]" 1
144 1 15 PHE HB3 1 16 THR H 4.170 . 5.000 3.563 3.109 3.834 . 0 0 "[ . 1 . 2]" 1
145 1 15 PHE HB2 1 16 THR H 3.650 . 5.000 2.515 2.118 2.822 . 0 0 "[ . 1 . 2]" 1
146 1 16 THR H 1 16 THR MG 3.950 . 5.000 2.877 2.323 3.051 . 0 0 "[ . 1 . 2]" 1
147 1 16 THR H 1 16 THR HB 3.650 . 5.000 3.801 3.673 3.943 . 0 0 "[ . 1 . 2]" 1
148 1 16 THR H 1 16 THR HA 2.890 . 3.500 2.944 2.917 2.954 . 0 0 "[ . 1 . 2]" 1
149 1 17 ASN HB3 1 35 CYS H 4.530 . 5.000 4.613 4.396 4.985 . 0 0 "[ . 1 . 2]" 1
150 1 17 ASN HB2 1 17 ASN HD21 3.030 . 3.500 2.913 2.122 3.328 . 0 0 "[ . 1 . 2]" 1
151 1 17 ASN HB3 1 17 ASN HD21 3.190 . 3.500 2.520 2.115 3.287 . 0 0 "[ . 1 . 2]" 1
152 1 17 ASN HB2 1 17 ASN HD22 3.460 . 5.000 3.785 3.435 3.967 . 0 0 "[ . 1 . 2]" 1
153 1 17 ASN HB3 1 17 ASN HD22 3.650 . 5.000 3.613 3.431 3.946 . 0 0 "[ . 1 . 2]" 1
154 1 16 THR HB 1 17 ASN H 3.390 . 3.500 2.874 2.660 3.165 . 0 0 "[ . 1 . 2]" 1
155 1 16 THR MG 1 17 ASN H 4.210 . 6.000 3.922 3.829 4.028 . 0 0 "[ . 1 . 2]" 1
156 1 16 THR H 1 17 ASN H 4.110 . 5.000 4.463 4.379 4.595 . 0 0 "[ . 1 . 2]" 1
157 1 16 THR HA 1 17 ASN H 2.510 . 2.900 2.254 2.189 2.329 . 0 0 "[ . 1 . 2]" 1
158 1 17 ASN H 1 17 ASN HB2 3.030 . 3.500 2.579 2.481 2.667 . 0 0 "[ . 1 . 2]" 1
159 1 17 ASN H 1 17 ASN HD21 3.830 . 5.000 3.928 2.316 4.571 . 0 0 "[ . 1 . 2]" 1
160 1 17 ASN H 1 17 ASN HB3 3.390 . 3.500 3.580 3.563 3.596 0.096 13 0 "[ . 1 . 2]" 1
161 1 17 ASN H 1 18 ALA H 3.040 . 3.500 2.916 2.766 3.039 . 0 0 "[ . 1 . 2]" 1
162 1 18 ALA HA 1 21 ASP HB3 3.560 . 5.000 2.519 2.318 2.942 . 0 0 "[ . 1 . 2]" 1
163 1 18 ALA HA 1 21 ASP HB2 3.880 . 5.000 3.166 2.926 3.612 . 0 0 "[ . 1 . 2]" 1
164 1 16 THR MG 1 18 ALA H 3.610 . 6.000 4.439 4.271 4.612 . 0 0 "[ . 1 . 2]" 1
165 1 16 THR HA 1 18 ALA H 4.070 . 5.000 4.180 3.999 4.347 . 0 0 "[ . 1 . 2]" 1
166 1 16 THR HB 1 18 ALA H 3.240 . 3.500 2.937 2.740 3.099 . 0 0 "[ . 1 . 2]" 1
167 1 17 ASN HA 1 18 ALA H 3.800 . 5.000 3.530 3.461 3.562 . 0 0 "[ . 1 . 2]" 1
168 1 17 ASN HB3 1 18 ALA H 3.470 . 5.000 3.770 3.548 4.065 . 0 0 "[ . 1 . 2]" 1
169 1 17 ASN HB2 1 18 ALA H 3.260 . 3.500 2.766 2.468 3.146 . 0 0 "[ . 1 . 2]" 1
170 1 18 ALA H 1 18 ALA HA 2.850 . 3.500 2.779 2.718 2.842 . 0 0 "[ . 1 . 2]" 1
171 1 18 ALA H 1 18 ALA MB 2.940 . 4.100 2.155 2.031 2.238 . 0 0 "[ . 1 . 2]" 1
172 1 18 ALA H 1 19 SER H 3.220 . 3.500 2.802 2.656 2.930 . 0 0 "[ . 1 . 2]" 1
173 1 16 THR MG 1 19 SER H 4.020 . 6.000 4.805 4.442 5.059 . 0 0 "[ . 1 . 2]" 1
174 1 16 THR HB 1 19 SER H 3.680 . 5.000 4.214 3.776 4.495 . 0 0 "[ . 1 . 2]" 1
175 1 18 ALA MB 1 19 SER H 3.660 . 6.000 2.847 2.687 3.074 . 0 0 "[ . 1 . 2]" 1
176 1 19 SER H 1 19 SER QB 2.690 . 3.900 2.392 2.236 2.515 . 0 0 "[ . 1 . 2]" 1
177 1 19 SER H 1 20 CYS H 2.950 . 3.500 2.906 2.755 3.176 . 0 0 "[ . 1 . 2]" 1
178 1 20 CYS H 1 20 CYS HB3 3.240 . 3.500 3.602 3.582 3.645 0.145 18 0 "[ . 1 . 2]" 1
179 1 20 CYS H 1 20 CYS HA 2.860 . 3.500 2.861 2.763 2.911 . 0 0 "[ . 1 . 2]" 1
180 1 20 CYS H 1 20 CYS HB2 3.020 . 3.500 2.417 2.369 2.493 . 0 0 "[ . 1 . 2]" 1
181 1 18 ALA HA 1 21 ASP H 3.240 . 3.500 3.458 3.336 3.592 0.092 19 0 "[ . 1 . 2]" 1
182 1 19 SER H 1 21 ASP H 4.290 . 5.000 4.236 4.046 4.458 . 0 0 "[ . 1 . 2]" 1
183 1 20 CYS HA 1 21 ASP H 3.690 . 5.000 3.555 3.515 3.581 . 0 0 "[ . 1 . 2]" 1
184 1 20 CYS HB3 1 21 ASP H 3.390 . 3.500 3.578 3.520 3.719 0.219 14 0 "[ . 1 . 2]" 1
185 1 20 CYS HB2 1 21 ASP H 3.100 . 3.500 2.645 2.557 2.760 . 0 0 "[ . 1 . 2]" 1
186 1 20 CYS H 1 21 ASP H 2.850 . 3.500 2.570 2.410 2.904 . 0 0 "[ . 1 . 2]" 1
187 1 21 ASP H 1 21 ASP HB2 2.750 . 3.300 2.427 2.330 2.533 . 0 0 "[ . 1 . 2]" 1
188 1 21 ASP H 1 21 ASP HB3 2.850 . 3.500 2.660 2.535 2.797 . 0 0 "[ . 1 . 2]" 1
189 1 21 ASP H 1 22 ASP H 3.070 . 3.500 3.094 2.915 3.240 . 0 0 "[ . 1 . 2]" 1
190 1 22 ASP HA 1 22 ASP HB2 2.980 . 3.500 2.473 2.416 2.547 . 0 0 "[ . 1 . 2]" 1
191 1 18 ALA HA 1 22 ASP H 3.470 . 5.000 3.640 3.405 4.145 . 0 0 "[ . 1 . 2]" 1
192 1 19 SER HA 1 22 ASP H 3.520 . 5.000 4.512 4.122 4.856 . 0 0 "[ . 1 . 2]" 1
193 1 21 ASP HB2 1 22 ASP H 3.370 . 3.500 3.565 3.525 3.639 0.139 7 0 "[ . 1 . 2]" 1
194 1 21 ASP HB3 1 22 ASP H 2.870 . 3.500 2.083 2.003 2.169 . 0 0 "[ . 1 . 2]" 1
195 1 21 ASP HA 1 22 ASP H 3.790 . 5.000 3.576 3.550 3.607 . 0 0 "[ . 1 . 2]" 1
196 1 22 ASP H 1 22 ASP HB2 2.750 . 2.900 2.479 2.309 2.620 . 0 0 "[ . 1 . 2]" 1
197 1 22 ASP H 1 22 ASP HA 2.900 . 3.500 2.772 2.747 2.788 . 0 0 "[ . 1 . 2]" 1
198 1 22 ASP H 1 22 ASP HB3 2.780 . 2.900 2.572 2.475 2.713 . 0 0 "[ . 1 . 2]" 1
199 1 22 ASP H 1 23 HIS H 3.060 . 3.500 2.837 2.781 2.943 . 0 0 "[ . 1 . 2]" 1
200 1 20 CYS HA 1 23 HIS HB3 3.550 . 5.000 2.058 1.968 2.195 . 0 0 "[ . 1 . 2]" 1
201 1 10 TYR HB3 1 23 HIS HD2 3.470 . 5.000 4.935 3.596 5.199 0.199 3 0 "[ . 1 . 2]" 1
202 1 11 ARG QG 1 23 HIS HD2 3.410 . 6.000 5.395 5.247 5.650 . 0 0 "[ . 1 . 2]" 1
203 1 20 CYS HB2 1 23 HIS HD2 4.070 . 5.000 5.079 4.834 5.185 0.185 11 0 "[ . 1 . 2]" 1
204 1 23 HIS HB3 1 23 HIS HD2 2.860 . 3.700 2.689 2.663 2.752 . 0 0 "[ . 1 . 2]" 1
205 1 23 HIS HA 1 23 HIS HD2 3.470 . 5.000 4.901 4.870 4.975 . 0 0 "[ . 1 . 2]" 1
206 1 23 HIS HB2 1 23 HIS HD2 3.000 . 3.800 3.442 3.327 3.551 . 0 0 "[ . 1 . 2]" 1
207 1 23 HIS HD2 1 27 LYS HG3 3.470 . 5.000 5.190 5.075 5.342 0.342 5 0 "[ . 1 . 2]" 1
208 1 7 ALA MB 1 23 HIS HE1 4.260 . 6.000 2.653 2.169 3.647 . 0 0 "[ . 1 . 2]" 1
209 1 10 TYR HA 1 23 HIS HE1 3.470 . 5.000 2.983 2.116 4.580 . 0 0 "[ . 1 . 2]" 1
210 1 10 TYR HB2 1 23 HIS HE1 3.530 . 5.000 3.416 3.105 3.666 . 0 0 "[ . 1 . 2]" 1
211 1 23 HIS HE1 1 40 CYS HB2 3.410 . 5.000 5.097 5.012 5.175 0.175 15 0 "[ . 1 . 2]" 1
212 1 20 CYS HA 1 23 HIS H 3.510 . 5.000 3.682 3.170 3.935 . 0 0 "[ . 1 . 2]" 1
213 1 22 ASP HB2 1 23 HIS H 3.250 . 3.500 3.595 3.534 3.672 0.172 5 0 "[ . 1 . 2]" 1
214 1 22 ASP HB3 1 23 HIS H 2.990 . 3.500 2.188 2.100 2.315 . 0 0 "[ . 1 . 2]" 1
215 1 23 HIS H 1 23 HIS HA 2.920 . 3.500 2.735 2.691 2.776 . 0 0 "[ . 1 . 2]" 1
216 1 23 HIS H 1 23 HIS HB2 2.790 . 2.900 2.538 2.398 2.704 . 0 0 "[ . 1 . 2]" 1
217 1 23 HIS H 1 23 HIS HB3 3.020 . 3.500 2.347 2.222 2.394 . 0 0 "[ . 1 . 2]" 1
218 1 23 HIS H 1 23 HIS HD2 3.890 . 5.000 5.025 4.927 5.101 0.101 14 0 "[ . 1 . 2]" 1
219 1 24 CYS HA 1 28 ALA MB 3.390 . 4.500 3.440 3.219 3.665 . 0 0 "[ . 1 . 2]" 1
220 1 24 CYS HA 1 24 CYS HB3 2.980 . 3.500 2.577 2.533 2.631 . 0 0 "[ . 1 . 2]" 1
221 1 24 CYS HB3 1 30 LEU QD 5.000 . 7.500 3.954 2.944 4.664 . 0 0 "[ . 1 . 2]" 1
222 1 24 CYS HB3 1 30 LEU HB3 3.830 . 5.000 4.061 3.526 4.676 . 0 0 "[ . 1 . 2]" 1
223 1 24 CYS HB3 1 30 LEU HB2 3.650 . 5.000 3.046 2.256 3.469 . 0 0 "[ . 1 . 2]" 1
224 1 24 CYS HB3 1 33 GLY HA2 4.400 . 5.000 4.531 3.903 5.099 0.099 15 0 "[ . 1 . 2]" 1
225 1 24 CYS HB3 1 42 CYS HB3 3.360 . 3.500 2.997 2.642 3.418 . 0 0 "[ . 1 . 2]" 1
226 1 24 CYS HB2 1 33 GLY HA2 3.980 . 5.000 4.226 3.616 4.971 . 0 0 "[ . 1 . 2]" 1
227 1 24 CYS HB2 1 42 CYS HB3 3.980 . 5.000 4.359 3.947 4.669 . 0 0 "[ . 1 . 2]" 1
228 1 20 CYS HA 1 24 CYS H 4.060 . 5.000 3.471 3.229 3.744 . 0 0 "[ . 1 . 2]" 1
229 1 23 HIS HB2 1 24 CYS H 3.330 . 3.500 3.719 3.676 3.754 0.254 1 0 "[ . 1 . 2]" 1
230 1 23 HIS H 1 24 CYS H 2.970 . 3.500 3.050 2.934 3.219 . 0 0 "[ . 1 . 2]" 1
231 1 23 HIS HB3 1 24 CYS H 2.900 . 3.500 2.276 2.205 2.380 . 0 0 "[ . 1 . 2]" 1
232 1 23 HIS HD2 1 24 CYS H 3.710 . 5.100 3.876 3.488 4.153 . 0 0 "[ . 1 . 2]" 1
233 1 24 CYS H 1 24 CYS HB2 2.770 . 2.900 2.366 2.297 2.426 . 0 0 "[ . 1 . 2]" 1
234 1 24 CYS H 1 24 CYS HB3 3.160 . 3.500 3.584 3.568 3.596 0.096 9 0 "[ . 1 . 2]" 1
235 1 24 CYS H 1 25 LYS H 3.240 . 3.500 2.921 2.786 3.013 . 0 0 "[ . 1 . 2]" 1
236 1 25 LYS HA 1 25 LYS QG 3.740 . 6.000 2.440 2.333 3.369 . 0 0 "[ . 1 . 2]" 1
237 1 25 LYS HA 1 25 LYS QD 3.820 . 6.000 4.009 3.942 4.252 . 0 0 "[ . 1 . 2]" 1
238 1 25 LYS QB 1 25 LYS QD 2.790 . 4.900 2.132 2.111 2.144 . 0 0 "[ . 1 . 2]" 1
239 1 21 ASP HA 1 25 LYS H 3.740 . 5.000 3.906 3.608 4.321 . 0 0 "[ . 1 . 2]" 1
240 1 22 ASP HA 1 25 LYS H 3.650 . 5.000 3.730 3.406 3.957 . 0 0 "[ . 1 . 2]" 1
241 1 23 HIS H 1 25 LYS H 4.070 . 5.000 4.411 4.053 4.577 . 0 0 "[ . 1 . 2]" 1
242 1 24 CYS HB3 1 25 LYS H 3.580 . 5.000 3.277 3.040 3.683 . 0 0 "[ . 1 . 2]" 1
243 1 24 CYS HB2 1 25 LYS H 3.240 . 3.500 2.560 2.336 2.875 . 0 0 "[ . 1 . 2]" 1
244 1 25 LYS H 1 25 LYS QB 2.880 . 4.500 2.408 2.217 2.514 . 0 0 "[ . 1 . 2]" 1
245 1 25 LYS H 1 25 LYS QG 3.000 . 4.500 2.438 2.174 3.975 . 0 0 "[ . 1 . 2]" 1
246 1 25 LYS H 1 25 LYS QD 3.630 . 6.000 3.863 3.614 4.364 . 0 0 "[ . 1 . 2]" 1
247 1 26 ASN HB2 1 27 LYS H 3.740 . 5.000 2.918 2.748 3.090 . 0 0 "[ . 1 . 2]" 1
248 1 26 ASN HA 1 26 ASN HB3 2.970 . 3.500 2.556 2.523 2.583 . 0 0 "[ . 1 . 2]" 1
249 1 26 ASN HB3 1 26 ASN HD22 3.660 . 5.000 3.817 3.800 3.851 . 0 0 "[ . 1 . 2]" 1
250 1 22 ASP HA 1 26 ASN HD21 3.110 . 3.500 3.533 3.195 3.596 0.096 20 0 "[ . 1 . 2]" 1
251 1 25 LYS QB 1 26 ASN HD21 3.890 . 5.000 4.157 3.899 4.671 . 0 0 "[ . 1 . 2]" 1
252 1 26 ASN HB3 1 26 ASN HD21 2.970 . 3.500 3.093 3.045 3.175 . 0 0 "[ . 1 . 2]" 1
253 1 26 ASN HB2 1 26 ASN HD21 2.770 . 2.900 2.047 2.018 2.067 . 0 0 "[ . 1 . 2]" 1
254 1 26 ASN HB2 1 26 ASN HD22 3.340 . 3.500 3.370 3.352 3.381 . 0 0 "[ . 1 . 2]" 1
255 1 22 ASP HA 1 26 ASN H 3.770 . 5.000 3.888 3.725 4.014 . 0 0 "[ . 1 . 2]" 1
256 1 25 LYS QB 1 26 ASN H 3.110 . 4.500 2.638 2.467 3.477 . 0 0 "[ . 1 . 2]" 1
257 1 25 LYS HA 1 26 ASN H 3.380 . 3.500 3.543 3.519 3.558 0.058 13 0 "[ . 1 . 2]" 1
258 1 26 ASN H 1 26 ASN HD22 4.150 . 5.000 4.143 3.961 4.285 . 0 0 "[ . 1 . 2]" 1
259 1 26 ASN H 1 26 ASN HD21 3.720 . 5.000 3.218 2.956 3.352 . 0 0 "[ . 1 . 2]" 1
260 1 26 ASN H 1 26 ASN HB2 2.920 . 3.500 2.320 2.275 2.361 . 0 0 "[ . 1 . 2]" 1
261 1 26 ASN H 1 26 ASN HB3 3.410 . 5.000 3.569 3.549 3.589 . 0 0 "[ . 1 . 2]" 1
262 1 26 ASN H 1 27 LYS H 3.070 . 3.500 2.513 2.402 2.583 . 0 0 "[ . 1 . 2]" 1
263 1 26 ASN H 1 28 ALA H 4.150 . 5.000 4.372 4.236 4.595 . 0 0 "[ . 1 . 2]" 1
264 1 23 HIS HA 1 27 LYS H 3.160 . 3.500 3.612 3.549 3.653 0.153 1 0 "[ . 1 . 2]" 1
265 1 26 ASN HB3 1 27 LYS H 3.980 . 5.000 3.697 3.579 3.824 . 0 0 "[ . 1 . 2]" 1
266 1 27 LYS H 1 27 LYS QD 3.890 . 6.000 3.748 3.492 4.279 . 0 0 "[ . 1 . 2]" 1
267 1 27 LYS H 1 27 LYS QB 2.970 . 4.500 2.386 2.275 2.440 . 0 0 "[ . 1 . 2]" 1
268 1 27 LYS H 1 27 LYS QG 4.040 . 6.000 2.604 2.325 4.051 . 0 0 "[ . 1 . 2]" 1
269 1 27 LYS H 1 28 ALA H 2.680 . 2.900 2.599 2.433 2.707 . 0 0 "[ . 1 . 2]" 1
270 1 27 LYS H 1 29 HIS H 3.890 . 5.000 5.087 5.051 5.123 0.123 15 0 "[ . 1 . 2]" 1
271 1 24 CYS HA 1 28 ALA H 3.580 . 5.000 2.808 2.546 2.954 . 0 0 "[ . 1 . 2]" 1
272 1 28 ALA H 1 28 ALA MB 3.010 . 4.500 2.502 2.354 2.603 . 0 0 "[ . 1 . 2]" 1
273 1 28 ALA H 1 29 HIS H 2.920 . 3.500 3.578 3.512 3.659 0.159 18 0 "[ . 1 . 2]" 1
274 1 29 HIS HB3 1 29 HIS HD2 3.240 . 3.500 2.875 2.679 3.647 0.147 19 0 "[ . 1 . 2]" 1
275 1 25 LYS HA 1 29 HIS H 4.170 . 5.000 4.892 4.688 5.049 0.049 8 0 "[ . 1 . 2]" 1
276 1 28 ALA HA 1 29 HIS H 3.780 . 5.000 2.228 2.196 2.263 . 0 0 "[ . 1 . 2]" 1
277 1 28 ALA MB 1 29 HIS H 3.830 . 6.000 3.591 3.554 3.614 . 0 0 "[ . 1 . 2]" 1
278 1 29 HIS H 1 29 HIS HB2 3.890 . 5.000 2.355 2.335 2.384 . 0 0 "[ . 1 . 2]" 1
279 1 29 HIS H 1 29 HIS HA 2.710 . 2.900 2.598 2.568 2.651 . 0 0 "[ . 1 . 2]" 1
280 1 29 HIS H 1 29 HIS HB3 4.040 . 5.000 2.758 2.670 2.803 . 0 0 "[ . 1 . 2]" 1
281 1 30 LEU HB3 1 30 LEU MD1 3.300 . 4.200 2.869 2.287 3.212 . 0 0 "[ . 1 . 2]" 1
282 1 30 LEU HA 1 30 LEU MD1 2.980 . 4.500 2.184 1.883 2.421 . 0 0 "[ . 1 . 2]" 1
283 1 30 LEU H 1 30 LEU MD1 4.340 . 6.000 3.458 2.878 4.230 . 0 0 "[ . 1 . 2]" 1
284 1 30 LEU MD1 1 44 GLN QB 3.520 . 7.000 2.539 1.997 2.790 . 0 0 "[ . 1 . 2]" 1
285 1 30 LEU MD1 1 44 GLN QG 3.580 . 7.000 2.773 2.025 3.279 . 0 0 "[ . 1 . 2]" 1
286 1 24 CYS HA 1 30 LEU MD2 4.530 . 6.000 4.993 4.712 5.364 . 0 0 "[ . 1 . 2]" 1
287 1 30 LEU HA 1 30 LEU MD2 3.680 . 6.000 3.269 2.421 3.813 . 0 0 "[ . 1 . 2]" 1
288 1 30 LEU HB3 1 30 LEU MD2 3.140 . 4.000 2.660 2.214 3.209 . 0 0 "[ . 1 . 2]" 1
289 1 30 LEU H 1 30 LEU MD2 4.340 . 5.960 3.722 2.717 4.346 . 0 0 "[ . 1 . 2]" 1
290 1 30 LEU HB2 1 30 LEU MD2 3.090 . 3.500 2.369 2.236 2.445 . 0 0 "[ . 1 . 2]" 1
291 1 30 LEU MD2 1 31 ILE H 4.760 . 6.000 3.991 3.667 4.344 . 0 0 "[ . 1 . 2]" 1
292 1 30 LEU MD2 1 42 CYS HB2 3.590 . 6.000 3.010 1.949 4.283 . 0 0 "[ . 1 . 2]" 1
293 1 30 LEU MD2 1 42 CYS HB3 3.310 . 4.500 2.680 1.784 3.980 0.016 8 0 "[ . 1 . 2]" 1
294 1 30 LEU MD2 1 44 GLN QB 4.020 . 7.700 2.531 1.678 3.881 0.122 12 0 "[ . 1 . 2]" 1
295 1 30 LEU MD2 1 44 GLN QG 3.700 . 7.000 3.717 3.445 4.287 . 0 0 "[ . 1 . 2]" 1
296 1 30 LEU HA 1 30 LEU HG 3.430 . 5.000 2.997 2.471 3.685 . 0 0 "[ . 1 . 2]" 1
297 1 30 LEU HB3 1 30 LEU HG 2.940 . 3.500 2.431 2.405 2.471 . 0 0 "[ . 1 . 2]" 1
298 1 30 LEU HG 1 31 ILE H 3.410 . 5.000 3.575 3.121 4.127 . 0 0 "[ . 1 . 2]" 1
299 1 25 LYS HA 1 30 LEU H 3.120 . 3.500 2.665 2.350 3.384 . 0 0 "[ . 1 . 2]" 1
300 1 28 ALA H 1 30 LEU H 4.530 . 5.000 4.385 4.282 4.477 . 0 0 "[ . 1 . 2]" 1
301 1 29 HIS HA 1 30 LEU H 3.300 . 3.500 2.341 2.296 2.399 . 0 0 "[ . 1 . 2]" 1
302 1 29 HIS H 1 30 LEU H 3.050 . 3.500 3.835 3.796 3.867 0.367 4 0 "[ . 1 . 2]" 1
303 1 30 LEU H 1 30 LEU HG 3.550 . 5.000 4.536 4.393 4.654 . 0 0 "[ . 1 . 2]" 1
304 1 30 LEU H 1 30 LEU HB2 3.080 . 3.500 2.451 2.331 2.532 . 0 0 "[ . 1 . 2]" 1
305 1 30 LEU H 1 30 LEU HB3 3.570 . 5.000 3.594 3.545 3.649 . 0 0 "[ . 1 . 2]" 1
306 1 30 LEU H 1 31 ILE H 4.530 . 5.000 4.431 4.396 4.465 . 0 0 "[ . 1 . 2]" 1
307 1 31 ILE HA 1 31 ILE MD 4.370 . 6.000 4.154 4.142 4.168 . 0 0 "[ . 1 . 2]" 1
308 1 31 ILE HA 1 31 ILE MG 3.220 . 4.100 2.301 2.184 2.358 . 0 0 "[ . 1 . 2]" 1
309 1 31 ILE HA 1 31 ILE HG13 3.230 . 3.500 3.712 3.699 3.739 0.239 17 0 "[ . 1 . 2]" 1
310 1 31 ILE HA 1 31 ILE HG12 3.520 . 5.000 3.689 3.673 3.717 . 0 0 "[ . 1 . 2]" 1
311 1 31 ILE HB 1 31 ILE MD 3.130 . 3.500 2.393 2.304 2.499 . 0 0 "[ . 1 . 2]" 1
312 1 31 ILE HG12 1 44 GLN HA 3.410 . 5.000 3.533 3.015 4.156 . 0 0 "[ . 1 . 2]" 1
313 1 31 ILE HG13 1 31 ILE MG 3.020 . 4.500 3.190 3.177 3.198 . 0 0 "[ . 1 . 2]" 1
314 1 31 ILE HG12 1 31 ILE MG 3.510 . 5.000 2.427 2.335 2.488 . 0 0 "[ . 1 . 2]" 1
315 1 31 ILE MG 1 32 SER QB 3.410 . 7.000 4.987 4.719 5.190 . 0 0 "[ . 1 . 2]" 1
316 1 30 LEU HA 1 31 ILE H 3.910 . 5.000 2.656 2.561 2.807 . 0 0 "[ . 1 . 2]" 1
317 1 30 LEU HB3 1 31 ILE H 2.590 . 2.900 1.984 1.835 2.080 . 0 0 "[ . 1 . 2]" 1
318 1 30 LEU HB2 1 31 ILE H 2.920 . 3.500 3.497 3.344 3.577 0.077 2 0 "[ . 1 . 2]" 1
319 1 31 ILE H 1 31 ILE HB 2.890 . 3.500 3.618 3.603 3.635 0.135 17 0 "[ . 1 . 2]" 1
320 1 31 ILE H 1 31 ILE HG13 3.380 . 3.500 3.026 2.893 3.133 . 0 0 "[ . 1 . 2]" 1
321 1 31 ILE H 1 31 ILE HG12 2.820 . 3.500 1.933 1.881 1.998 . 0 0 "[ . 1 . 2]" 1
322 1 31 ILE H 1 31 ILE MG 4.170 . 6.000 2.415 2.303 2.600 . 0 0 "[ . 1 . 2]" 1
323 1 31 ILE H 1 31 ILE MD 4.290 . 6.000 3.584 3.541 3.644 . 0 0 "[ . 1 . 2]" 1
324 1 31 ILE H 1 32 SER H 3.000 . 3.500 2.684 2.517 2.826 . 0 0 "[ . 1 . 2]" 1
325 1 31 ILE H 1 44 GLN HA 3.560 . 5.000 4.026 3.463 4.669 . 0 0 "[ . 1 . 2]" 1
326 1 31 ILE HB 1 32 SER QB 3.610 . 6.000 3.939 3.581 4.353 . 0 0 "[ . 1 . 2]" 1
327 1 32 SER QB 1 33 GLY H 3.650 . 6.000 2.527 1.916 3.346 . 0 0 "[ . 1 . 2]" 1
328 1 24 CYS HB3 1 32 SER H 4.070 . 5.000 4.650 4.086 5.071 0.071 15 0 "[ . 1 . 2]" 1
329 1 30 LEU HB2 1 32 SER H 4.310 . 5.000 4.187 4.011 4.385 . 0 0 "[ . 1 . 2]" 1
330 1 30 LEU HB3 1 32 SER H 4.010 . 5.000 2.959 2.748 3.166 . 0 0 "[ . 1 . 2]" 1
331 1 31 ILE MG 1 32 SER H 3.700 . 6.000 3.990 3.927 4.036 . 0 0 "[ . 1 . 2]" 1
332 1 31 ILE HA 1 32 SER H 3.790 . 5.000 3.586 3.562 3.609 . 0 0 "[ . 1 . 2]" 1
333 1 31 ILE HB 1 32 SER H 2.810 . 3.500 3.544 3.496 3.592 0.092 8 0 "[ . 1 . 2]" 1
334 1 31 ILE HG13 1 32 SER H 3.830 . 5.000 1.922 1.814 1.990 . 0 0 "[ . 1 . 2]" 1
335 1 32 SER H 1 32 SER QB 3.260 . 4.500 2.905 2.686 3.276 . 0 0 "[ . 1 . 2]" 1
336 1 32 SER H 1 42 CYS HA 4.260 . 5.000 4.958 4.674 5.085 0.085 9 0 "[ . 1 . 2]" 1
337 1 32 SER H 1 42 CYS HB3 3.980 . 5.000 4.625 3.787 5.025 0.025 9 0 "[ . 1 . 2]" 1
338 1 24 CYS HB3 1 33 GLY HA3 4.040 . 5.000 3.653 3.184 4.382 . 0 0 "[ . 1 . 2]" 1
339 1 24 CYS HB2 1 33 GLY HA3 3.820 . 5.000 2.832 2.202 3.643 . 0 0 "[ . 1 . 2]" 1
340 1 21 ASP HB3 1 33 GLY H 4.130 . 5.000 4.923 4.596 5.099 0.099 13 0 "[ . 1 . 2]" 1
341 1 21 ASP HB2 1 33 GLY H 3.770 . 5.000 3.553 3.064 3.824 . 0 0 "[ . 1 . 2]" 1
342 1 21 ASP HA 1 33 GLY H 2.740 . 3.500 2.582 2.355 2.987 . 0 0 "[ . 1 . 2]" 1
343 1 21 ASP H 1 33 GLY H 4.800 . 5.000 4.383 3.733 4.690 . 0 0 "[ . 1 . 2]" 1
344 1 32 SER HA 1 33 GLY H 2.980 . 3.500 2.462 2.273 2.812 . 0 0 "[ . 1 . 2]" 1
345 1 17 ASN HB3 1 34 THR HA 3.870 . 5.000 3.981 3.614 4.298 . 0 0 "[ . 1 . 2]" 1
346 1 33 GLY HA2 1 34 THR H 2.800 . 3.500 2.209 2.145 2.339 . 0 0 "[ . 1 . 2]" 1
347 1 33 GLY HA3 1 34 THR H 3.160 . 3.500 3.137 2.906 3.371 . 0 0 "[ . 1 . 2]" 1
348 1 34 THR H 1 34 THR HB 3.650 . 5.000 2.818 2.498 3.814 . 0 0 "[ . 1 . 2]" 1
349 1 34 THR H 1 34 THR MG 3.780 . 6.000 3.282 1.916 3.897 . 0 0 "[ . 1 . 2]" 1
350 1 34 THR H 1 42 CYS HA 4.370 . 5.000 3.765 3.226 4.131 . 0 0 "[ . 1 . 2]" 1
351 1 35 CYS HA 1 40 CYS HA 3.160 . 3.500 2.797 2.421 3.473 . 0 0 "[ . 1 . 2]" 1
352 1 14 CYS HB2 1 35 CYS HB3 4.290 . 5.000 3.455 3.199 4.016 . 0 0 "[ . 1 . 2]" 1
353 1 17 ASN HA 1 35 CYS H 3.310 . 3.500 3.372 2.992 3.547 0.047 5 0 "[ . 1 . 2]" 1
354 1 20 CYS HB2 1 35 CYS H 4.460 . 5.000 3.782 3.428 4.324 . 0 0 "[ . 1 . 2]" 1
355 1 34 THR HA 1 35 CYS H 2.800 . 2.900 2.365 2.251 2.502 . 0 0 "[ . 1 . 2]" 1
356 1 34 THR HB 1 35 CYS H 4.060 . 5.000 3.680 2.654 3.978 . 0 0 "[ . 1 . 2]" 1
357 1 34 THR MG 1 35 CYS H 4.110 . 6.000 2.519 1.880 3.754 . 0 0 "[ . 1 . 2]" 1
358 1 35 CYS H 1 35 CYS HB3 3.470 . 5.000 3.636 3.608 3.672 . 0 0 "[ . 1 . 2]" 1
359 1 35 CYS H 1 35 CYS HB2 3.110 . 3.500 2.446 2.385 2.563 . 0 0 "[ . 1 . 2]" 1
360 1 36 HIS HB2 1 39 LYS QD 3.500 . 6.000 4.778 4.105 5.362 . 0 0 "[ . 1 . 2]" 1
361 1 34 THR MG 1 36 HIS HD2 4.020 . 5.000 4.188 3.322 4.627 . 0 0 "[ . 1 . 2]" 1
362 1 36 HIS HB2 1 36 HIS HD2 3.290 . 3.500 2.733 2.661 3.593 0.093 18 0 "[ . 1 . 2]" 1
363 1 36 HIS H 1 36 HIS HD2 3.930 . 5.000 3.916 3.144 5.218 0.218 18 0 "[ . 1 . 2]" 1
364 1 36 HIS HB3 1 36 HIS HD2 3.470 . 5.000 3.679 2.625 3.787 . 0 0 "[ . 1 . 2]" 1
365 1 36 HIS HD2 1 41 PHE HB2 2.980 . 3.500 1.894 1.723 3.452 0.077 15 0 "[ . 1 . 2]" 1
366 1 36 HIS HD2 1 41 PHE HB3 3.410 . 5.000 3.334 3.033 4.497 . 0 0 "[ . 1 . 2]" 1
367 1 34 THR MG 1 36 HIS HE1 3.120 . 4.500 3.437 1.884 4.145 . 0 0 "[ . 1 . 2]" 1
368 1 36 HIS HE1 1 41 PHE QE 4.530 . 7.000 6.538 6.329 6.712 . 0 0 "[ . 1 . 2]" 1
369 1 35 CYS HA 1 36 HIS H 2.880 . 3.500 2.156 2.113 2.266 . 0 0 "[ . 1 . 2]" 1
370 1 35 CYS HB3 1 36 HIS H 3.470 . 5.000 3.274 2.979 4.039 . 0 0 "[ . 1 . 2]" 1
371 1 35 CYS HB2 1 36 HIS H 4.040 . 5.000 4.218 4.008 4.532 . 0 0 "[ . 1 . 2]" 1
372 1 36 HIS H 1 36 HIS HB2 3.540 . 5.000 2.593 2.395 2.780 . 0 0 "[ . 1 . 2]" 1
373 1 36 HIS H 1 36 HIS HB3 3.850 . 5.000 3.747 3.613 3.846 . 0 0 "[ . 1 . 2]" 1
374 1 36 HIS H 1 38 TRP H 4.500 . 5.000 4.295 3.803 4.768 . 0 0 "[ . 1 . 2]" 1
375 1 36 HIS H 1 39 LYS H 3.270 . 3.500 2.906 2.421 3.476 . 0 0 "[ . 1 . 2]" 1
376 1 36 HIS H 1 41 PHE QD 3.280 . 5.500 3.467 2.872 3.933 . 0 0 "[ . 1 . 2]" 1
377 1 36 HIS H 1 41 PHE QE 3.810 . 7.000 3.941 3.257 4.970 . 0 0 "[ . 1 . 2]" 1
378 1 36 HIS HB2 1 37 ASN H 3.930 . 5.000 3.978 2.685 4.528 . 0 0 "[ . 1 . 2]" 1
379 1 36 HIS HA 1 37 ASN H 2.630 . 2.900 2.380 2.119 2.998 0.098 18 0 "[ . 1 . 2]" 1
380 1 37 ASN H 1 37 ASN HB3 3.950 . 5.000 3.784 2.800 4.127 . 0 0 "[ . 1 . 2]" 1
381 1 37 ASN H 1 37 ASN HB2 3.820 . 5.000 3.291 2.504 4.012 . 0 0 "[ . 1 . 2]" 1
382 1 37 ASN H 1 37 ASN HA 2.690 . 2.900 2.411 2.250 2.805 . 0 0 "[ . 1 . 2]" 1
383 1 37 ASN H 1 38 TRP H 3.400 . 3.800 3.548 2.749 4.006 0.206 10 0 "[ . 1 . 2]" 1
384 1 13 VAL MG1 1 38 TRP HB3 3.870 . 6.000 3.186 1.840 4.390 . 0 0 "[ . 1 . 2]" 1
385 1 13 VAL MG1 1 38 TRP HB2 3.420 . 6.000 4.414 3.102 5.361 . 0 0 "[ . 1 . 2]" 1
386 1 13 VAL MG1 1 38 TRP HD1 3.980 . 6.000 4.510 2.599 5.651 . 0 0 "[ . 1 . 2]" 1
387 1 38 TRP HB2 1 38 TRP HD1 3.190 . 3.500 2.973 2.524 3.512 0.012 20 0 "[ . 1 . 2]" 1
388 1 38 TRP HA 1 38 TRP HD1 4.530 . 5.000 4.074 3.529 4.538 . 0 0 "[ . 1 . 2]" 1
389 1 38 TRP HB3 1 38 TRP HD1 2.960 . 3.500 3.326 2.499 3.831 0.331 7 0 "[ . 1 . 2]" 1
390 1 13 VAL MG1 1 38 TRP HE3 3.600 . 6.000 2.932 1.643 4.965 0.157 3 0 "[ . 1 . 2]" 1
391 1 38 TRP HB3 1 38 TRP HE3 3.570 . 5.000 3.180 2.360 4.303 . 0 0 "[ . 1 . 2]" 1
392 1 38 TRP HB2 1 38 TRP HE3 3.410 . 5.000 3.734 3.114 4.219 . 0 0 "[ . 1 . 2]" 1
393 1 38 TRP HA 1 38 TRP HE3 3.030 . 4.100 3.392 2.558 4.134 0.034 14 0 "[ . 1 . 2]" 1
394 1 38 TRP HH2 1 38 TRP HZ3 2.480 . 2.900 2.441 2.438 2.446 . 0 0 "[ . 1 . 2]" 1
395 1 37 ASN HA 1 38 TRP H 3.090 . 3.500 2.899 2.298 3.552 0.052 5 0 "[ . 1 . 2]" 1
396 1 38 TRP H 1 38 TRP HE3 4.530 . 5.800 4.232 1.911 5.915 0.115 5 0 "[ . 1 . 2]" 1
397 1 38 TRP H 1 38 TRP HA 2.700 . 2.900 2.495 2.265 2.936 0.036 5 0 "[ . 1 . 2]" 1
398 1 38 TRP H 1 39 LYS H 3.290 . 3.500 2.447 1.859 2.881 . 0 0 "[ . 1 . 2]" 1
399 1 13 VAL MG1 1 38 TRP HZ3 4.760 . 6.000 3.739 2.273 5.503 . 0 0 "[ . 1 . 2]" 1
400 1 6 LEU MD2 1 39 LYS QB 4.870 . 7.000 2.938 1.611 3.737 0.189 18 0 "[ . 1 . 2]" 1
401 1 39 LYS HA 1 39 LYS QD 3.780 . 6.000 4.042 3.952 4.250 . 0 0 "[ . 1 . 2]" 1
402 1 6 LEU MD2 1 39 LYS QG 3.600 . 7.000 3.844 3.098 5.105 . 0 0 "[ . 1 . 2]" 1
403 1 39 LYS HA 1 39 LYS QG 3.010 . 3.500 2.541 2.385 3.333 . 0 0 "[ . 1 . 2]" 1
404 1 37 ASN HB2 1 39 LYS H 4.370 . 5.100 4.228 3.432 5.201 0.101 11 0 "[ . 1 . 2]" 1
405 1 38 TRP HB3 1 39 LYS H 4.530 . 5.000 4.442 4.298 4.590 . 0 0 "[ . 1 . 2]" 1
406 1 38 TRP HA 1 39 LYS H 3.530 . 5.000 3.073 2.679 3.272 . 0 0 "[ . 1 . 2]" 1
407 1 39 LYS H 1 39 LYS QB 3.210 . 4.500 2.691 2.512 3.332 . 0 0 "[ . 1 . 2]" 1
408 1 39 LYS H 1 39 LYS QG 3.520 . 5.000 2.880 2.181 3.200 . 0 0 "[ . 1 . 2]" 1
409 1 7 ALA MB 1 40 CYS HB3 3.540 . 6.000 3.906 3.278 4.933 . 0 0 "[ . 1 . 2]" 1
410 1 20 CYS HB3 1 40 CYS HB3 3.890 . 5.000 2.898 2.450 3.263 . 0 0 "[ . 1 . 2]" 1
411 1 20 CYS HB3 1 40 CYS HB2 3.830 . 5.000 4.466 4.094 4.760 . 0 0 "[ . 1 . 2]" 1
412 1 6 LEU MD2 1 40 CYS H 4.610 . 6.000 3.450 2.012 4.511 . 0 0 "[ . 1 . 2]" 1
413 1 6 LEU HB2 1 40 CYS H 4.240 . 5.000 5.107 5.035 5.166 0.166 17 0 "[ . 1 . 2]" 1
414 1 10 TYR QD 1 40 CYS H 4.010 . 6.000 3.836 2.959 5.013 . 0 0 "[ . 1 . 2]" 1
415 1 39 LYS QB 1 40 CYS H 4.010 . 6.000 2.256 1.950 2.747 . 0 0 "[ . 1 . 2]" 1
416 1 39 LYS QG 1 40 CYS H 3.260 . 4.500 3.832 3.441 4.002 . 0 0 "[ . 1 . 2]" 1
417 1 39 LYS HA 1 40 CYS H 2.610 . 2.900 2.530 2.315 2.725 . 0 0 "[ . 1 . 2]" 1
418 1 40 CYS H 1 40 CYS HB2 3.170 . 3.500 2.478 2.412 2.543 . 0 0 "[ . 1 . 2]" 1
419 1 40 CYS H 1 40 CYS HB3 3.030 . 3.500 3.652 3.626 3.682 0.182 12 0 "[ . 1 . 2]" 1
420 1 4 GLU QB 1 41 PHE HB3 3.140 . 4.500 2.619 2.167 2.994 . 0 0 "[ . 1 . 2]" 1
421 1 4 GLU QG 1 41 PHE QD 4.290 . 8.000 4.524 2.779 5.490 . 0 0 "[ . 1 . 2]" 1
422 1 4 GLU QB 1 41 PHE QD 3.030 . 6.500 3.079 2.287 4.190 . 0 0 "[ . 1 . 2]" 1
423 1 6 LEU HA 1 41 PHE QD 3.330 . 5.500 3.708 3.369 3.892 . 0 0 "[ . 1 . 2]" 1
424 1 36 HIS HD2 1 41 PHE QD 3.110 . 5.500 2.497 2.071 3.873 . 0 0 "[ . 1 . 2]" 1
425 1 41 PHE HB2 1 41 PHE QD 2.730 . 3.900 2.711 2.683 2.740 . 0 0 "[ . 1 . 2]" 1
426 1 41 PHE HB3 1 41 PHE QD 2.680 . 4.900 2.262 2.242 2.279 . 0 0 "[ . 1 . 2]" 1
427 1 6 LEU HB2 1 41 PHE QE 3.720 . 7.000 3.216 2.618 3.762 . 0 0 "[ . 1 . 2]" 1
428 1 6 LEU MD1 1 41 PHE QE 4.660 . 8.000 2.774 1.930 4.836 . 0 0 "[ . 1 . 2]" 1
429 1 6 LEU HA 1 41 PHE QE 3.980 . 7.000 4.647 4.219 4.844 . 0 0 "[ . 1 . 2]" 1
430 1 6 LEU MD2 1 41 PHE QE 3.920 . 8.000 4.031 2.746 4.622 . 0 0 "[ . 1 . 2]" 1
431 1 36 HIS HB3 1 41 PHE QE 3.530 . 7.000 3.552 3.106 4.568 . 0 0 "[ . 1 . 2]" 1
432 1 36 HIS HD2 1 41 PHE QE 4.020 . 7.000 3.862 3.607 4.470 . 0 0 "[ . 1 . 2]" 1
433 1 36 HIS HB2 1 41 PHE QE 3.480 . 7.000 2.423 2.168 3.444 . 0 0 "[ . 1 . 2]" 1
434 1 39 LYS QB 1 41 PHE QE 2.750 . 5.900 1.923 1.558 3.703 0.242 15 0 "[ . 1 . 2]" 1
435 1 39 LYS QG 1 41 PHE QE 3.210 . 6.500 3.607 1.608 4.173 0.192 9 0 "[ . 1 . 2]" 1
436 1 34 THR H 1 41 PHE H 3.520 . 5.000 3.502 2.792 3.975 . 0 0 "[ . 1 . 2]" 1
437 1 35 CYS HA 1 41 PHE H 3.850 . 5.000 3.797 3.445 4.523 . 0 0 "[ . 1 . 2]" 1
438 1 40 CYS HB2 1 41 PHE H 3.890 . 5.000 4.357 4.190 4.471 . 0 0 "[ . 1 . 2]" 1
439 1 40 CYS HA 1 41 PHE H 2.890 . 3.500 2.100 2.064 2.125 . 0 0 "[ . 1 . 2]" 1
440 1 41 PHE H 1 41 PHE HB2 3.080 . 3.500 2.587 2.528 2.650 . 0 0 "[ . 1 . 2]" 1
441 1 41 PHE H 1 41 PHE HA 2.750 . 3.000 2.949 2.944 2.958 . 0 0 "[ . 1 . 2]" 1
442 1 41 PHE H 1 41 PHE QD 3.380 . 5.500 2.302 2.120 2.665 . 0 0 "[ . 1 . 2]" 1
443 1 41 PHE H 1 41 PHE HB3 3.730 . 5.000 3.741 3.706 3.781 . 0 0 "[ . 1 . 2]" 1
444 1 6 LEU MD2 1 41 PHE HZ 4.210 . 6.000 4.667 2.828 5.281 . 0 0 "[ . 1 . 2]" 1
445 1 39 LYS QB 1 41 PHE HZ 3.770 . 6.000 3.752 3.294 5.328 . 0 0 "[ . 1 . 2]" 1
446 1 20 CYS HB3 1 42 CYS HA 3.840 . 5.000 5.092 4.996 5.176 0.176 5 0 "[ . 1 . 2]" 1
447 1 33 GLY HA2 1 42 CYS HA 3.020 . 3.500 2.340 2.062 2.604 . 0 0 "[ . 1 . 2]" 1
448 1 33 GLY HA3 1 42 CYS HA 3.480 . 5.000 3.123 2.591 3.846 . 0 0 "[ . 1 . 2]" 1
449 1 30 LEU HB3 1 42 CYS HB3 3.740 . 5.000 3.405 3.107 3.711 . 0 0 "[ . 1 . 2]" 1
450 1 41 PHE HB3 1 42 CYS H 3.650 . 5.000 3.152 2.675 3.719 . 0 0 "[ . 1 . 2]" 1
451 1 41 PHE HA 1 42 CYS H 2.620 . 2.900 2.205 2.153 2.297 . 0 0 "[ . 1 . 2]" 1
452 1 42 CYS H 1 42 CYS HB2 3.290 . 3.500 2.526 2.450 2.572 . 0 0 "[ . 1 . 2]" 1
453 1 42 CYS H 1 42 CYS HB3 3.300 . 3.500 3.670 3.654 3.683 0.183 9 0 "[ . 1 . 2]" 1
454 1 43 THR HA 1 43 THR MG 3.070 . 4.100 2.564 2.230 3.233 . 0 0 "[ . 1 . 2]" 1
455 1 30 LEU MD2 1 43 THR H 4.880 . 6.000 3.845 2.718 5.386 . 0 0 "[ . 1 . 2]" 1
456 1 32 SER H 1 43 THR H 3.330 . 3.500 3.349 3.099 3.521 0.021 9 0 "[ . 1 . 2]" 1
457 1 33 GLY HA2 1 43 THR H 3.850 . 5.000 3.468 3.162 3.848 . 0 0 "[ . 1 . 2]" 1
458 1 42 CYS HB3 1 43 THR H 3.220 . 3.500 2.758 2.456 3.112 . 0 0 "[ . 1 . 2]" 1
459 1 42 CYS HA 1 43 THR H 2.790 . 2.900 2.332 2.227 2.457 . 0 0 "[ . 1 . 2]" 1
460 1 42 CYS HB2 1 43 THR H 4.150 . 5.000 3.804 3.576 4.038 . 0 0 "[ . 1 . 2]" 1
461 1 43 THR H 1 43 THR HB 2.910 . 3.500 3.433 2.541 3.665 0.165 9 0 "[ . 1 . 2]" 1
462 1 43 THR H 1 43 THR MG 4.260 . 6.000 2.691 2.031 3.823 . 0 0 "[ . 1 . 2]" 1
463 1 3 CYS QB 1 44 GLN HB3 3.960 . 6.000 3.685 2.913 5.353 . 0 0 "[ . 1 . 2]" 1
464 1 44 GLN HB3 1 44 GLN HE22 4.010 . 5.000 4.199 3.548 4.658 . 0 0 "[ . 1 . 2]" 1
465 1 44 GLN H 1 44 GLN HB3 3.220 . 3.600 2.716 2.590 2.823 . 0 0 "[ . 1 . 2]" 1
466 1 44 GLN HB3 1 44 GLN HE21 3.410 . 5.000 3.454 2.000 4.356 . 0 0 "[ . 1 . 2]" 1
467 1 44 GLN HB3 1 44 GLN QG 2.450 . 3.900 2.340 2.326 2.355 . 0 0 "[ . 1 . 2]" 1
468 1 44 GLN HB3 1 45 ASN H 3.440 . 5.000 3.975 3.796 4.355 . 0 0 "[ . 1 . 2]" 1
469 1 44 GLN H 1 44 GLN HB2 4.110 . 5.000 3.176 3.079 3.368 . 0 0 "[ . 1 . 2]" 1
470 1 44 GLN HB2 1 44 GLN HE21 4.150 . 5.000 3.478 2.022 4.341 . 0 0 "[ . 1 . 2]" 1
471 1 44 GLN HB2 1 44 GLN QG 2.580 . 3.900 2.349 2.333 2.362 . 0 0 "[ . 1 . 2]" 1
472 1 44 GLN HB2 1 45 ASN H 3.480 . 5.000 4.054 3.944 4.271 . 0 0 "[ . 1 . 2]" 1
473 1 30 LEU QD 1 44 GLN HE21 4.240 . 7.400 3.358 2.311 4.593 . 0 0 "[ . 1 . 2]" 1
474 1 30 LEU QD 1 44 GLN HE22 4.530 . 7.400 3.628 2.776 4.585 . 0 0 "[ . 1 . 2]" 1
475 1 44 GLN H 1 44 GLN QG 3.700 . 5.000 4.088 4.010 4.131 . 0 0 "[ . 1 . 2]" 1
476 1 44 GLN HA 1 44 GLN QG 3.050 . 4.500 2.470 2.433 2.536 . 0 0 "[ . 1 . 2]" 1
477 1 2 THR MG 1 44 GLN H 4.040 . 6.000 4.719 4.278 5.223 . 0 0 "[ . 1 . 2]" 1
478 1 2 THR HB 1 44 GLN H 3.480 . 5.000 3.848 3.139 5.078 0.078 9 0 "[ . 1 . 2]" 1
479 1 30 LEU MD1 1 44 GLN H 5.000 . 6.000 4.940 4.127 5.496 . 0 0 "[ . 1 . 2]" 1
480 1 43 THR HA 1 44 GLN H 2.750 . 2.900 2.149 2.114 2.170 . 0 0 "[ . 1 . 2]" 1
481 1 43 THR MG 1 44 GLN H 4.040 . 6.000 3.897 2.952 4.107 . 0 0 "[ . 1 . 2]" 1
482 1 44 GLN H 1 44 GLN HA 2.800 . 3.100 2.941 2.917 2.955 . 0 0 "[ . 1 . 2]" 1
483 1 31 ILE MD 1 45 ASN HD21 4.500 . 6.000 4.489 3.166 5.611 . 0 0 "[ . 1 . 2]" 1
484 1 45 ASN HB2 1 45 ASN HD21 2.860 . 3.500 2.463 2.107 3.367 . 0 0 "[ . 1 . 2]" 1
485 1 31 ILE MD 1 45 ASN HD22 4.210 . 6.000 3.408 2.743 4.653 . 0 0 "[ . 1 . 2]" 1
486 1 45 ASN HB2 1 45 ASN HD22 3.480 . 5.000 3.586 3.427 3.986 . 0 0 "[ . 1 . 2]" 1
487 1 30 LEU MD1 1 45 ASN H 4.410 . 6.000 4.609 3.253 5.491 . 0 0 "[ . 1 . 2]" 1
488 1 31 ILE HG12 1 45 ASN H 3.910 . 5.000 4.765 4.116 5.083 0.083 10 0 "[ . 1 . 2]" 1
489 1 31 ILE MD 1 45 ASN H 3.750 . 6.000 4.116 3.428 4.678 . 0 0 "[ . 1 . 2]" 1
490 1 44 GLN QG 1 45 ASN H 3.480 . 6.000 2.422 2.159 3.018 . 0 0 "[ . 1 . 2]" 1
491 1 44 GLN HA 1 45 ASN H 2.570 . 2.900 2.226 2.137 2.333 . 0 0 "[ . 1 . 2]" 1
492 1 45 ASN H 1 45 ASN HB3 3.240 . 3.500 3.580 3.568 3.597 0.097 11 0 "[ . 1 . 2]" 1
493 1 45 ASN H 1 45 ASN HA 2.750 . 3.000 2.835 2.791 2.880 . 0 0 "[ . 1 . 2]" 1
494 1 45 ASN H 1 45 ASN HD21 3.820 . 5.000 3.330 2.633 4.698 . 0 0 "[ . 1 . 2]" 1
495 1 45 ASN H 1 45 ASN HB2 2.680 . 2.900 2.504 2.435 2.600 . 0 0 "[ . 1 . 2]" 1
496 1 45 ASN H 1 46 CYS H 3.880 . 5.000 4.565 4.452 4.644 . 0 0 "[ . 1 . 2]" 1
497 1 3 CYS QB 1 46 CYS HB3 3.360 . 4.500 3.446 2.811 4.337 . 0 0 "[ . 1 . 2]" 1
498 1 44 GLN HB3 1 46 CYS HB3 4.010 . 5.000 4.514 4.168 4.824 . 0 0 "[ . 1 . 2]" 1
499 1 46 CYS HA 1 46 CYS HB3 2.930 . 3.500 2.444 2.418 2.473 . 0 0 "[ . 1 . 2]" 1
500 1 46 CYS HA 1 46 CYS HB2 2.940 . 3.500 2.464 2.430 2.487 . 0 0 "[ . 1 . 2]" 1
501 1 1 LYS QB 1 46 CYS H 4.170 . 6.000 5.201 4.550 5.390 . 0 0 "[ . 1 . 2]" 1
502 1 2 THR MG 1 46 CYS H 4.530 . 6.000 3.721 3.228 5.061 . 0 0 "[ . 1 . 2]" 1
503 1 2 THR HA 1 46 CYS H 3.220 . 3.500 2.663 2.389 2.921 . 0 0 "[ . 1 . 2]" 1
504 1 45 ASN HB3 1 46 CYS H 3.410 . 5.000 3.263 3.006 3.589 . 0 0 "[ . 1 . 2]" 1
505 1 45 ASN HB2 1 46 CYS H 3.870 . 5.000 4.166 4.003 4.331 . 0 0 "[ . 1 . 2]" 1
506 1 45 ASN HA 1 46 CYS H 2.540 . 2.900 2.192 2.150 2.243 . 0 0 "[ . 1 . 2]" 1
507 1 46 CYS H 1 46 CYS HB3 3.650 . 5.000 3.414 3.270 3.516 . 0 0 "[ . 1 . 2]" 1
508 1 46 CYS H 1 46 CYS HB2 3.640 . 5.000 3.955 3.888 4.062 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 11.109
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0079
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0347
_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 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 SER 0.381 0.123 16 0 "[ . 1 . 2]"
1 20 CYS 0.065 0.042 18 0 "[ . 1 . 2]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 HIS 0.387 0.123 16 0 "[ . 1 . 2]"
1 24 CYS 0.066 0.042 18 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LYS 0.006 0.006 11 0 "[ . 1 . 2]"
1 28 ALA 0.002 0.002 14 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 THR 0.017 0.016 11 0 "[ . 1 . 2]"
1 36 HIS 0.084 0.040 20 0 "[ . 1 . 2]"
1 39 LYS 0.084 0.040 20 0 "[ . 1 . 2]"
1 40 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 PHE 0.017 0.016 11 0 "[ . 1 . 2]"
1 42 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLN 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 3 CYS O 1 44 GLN N 2.850 2.400 3.750 2.898 2.603 3.243 . 0 0 "[ . 1 . 2]" 2
2 1 3 CYS O 1 44 GLN H 1.900 . 2.700 1.978 1.663 2.408 . 0 0 "[ . 1 . 2]" 2
3 1 5 HIS O 1 42 CYS N 2.850 2.400 3.750 2.710 2.505 3.136 . 0 0 "[ . 1 . 2]" 2
4 1 5 HIS O 1 42 CYS H 1.900 . 2.700 1.753 1.520 2.235 . 0 0 "[ . 1 . 2]" 2
5 1 17 ASN O 1 21 ASP N 2.850 2.400 3.750 3.298 2.843 3.545 . 0 0 "[ . 1 . 2]" 2
6 1 17 ASN O 1 21 ASP H 1.900 . 2.700 2.326 1.860 2.580 . 0 0 "[ . 1 . 2]" 2
7 1 19 SER O 1 23 HIS N 2.850 2.400 3.750 3.318 2.846 3.665 . 0 0 "[ . 1 . 2]" 2
8 1 19 SER O 1 23 HIS H 1.900 . 2.700 2.444 1.929 2.823 0.123 16 0 "[ . 1 . 2]" 2
9 1 20 CYS O 1 24 CYS N 2.850 2.400 3.750 2.516 2.435 2.643 . 0 0 "[ . 1 . 2]" 2
10 1 20 CYS O 1 24 CYS H 1.900 . 2.700 1.538 1.458 1.662 0.042 18 0 "[ . 1 . 2]" 2
11 1 21 ASP O 1 25 LYS N 2.850 2.400 3.750 2.762 2.600 3.003 . 0 0 "[ . 1 . 2]" 2
12 1 21 ASP O 1 25 LYS H 1.900 . 2.700 1.789 1.628 2.026 . 0 0 "[ . 1 . 2]" 2
13 1 22 ASP O 1 26 ASN N 2.850 2.400 3.750 2.681 2.591 2.835 . 0 0 "[ . 1 . 2]" 2
14 1 22 ASP O 1 26 ASN H 1.900 . 2.700 1.730 1.634 1.922 . 0 0 "[ . 1 . 2]" 2
15 1 23 HIS O 1 27 LYS N 2.850 2.400 3.750 2.515 2.414 2.626 . 0 0 "[ . 1 . 2]" 2
16 1 23 HIS O 1 27 LYS H 1.900 . 2.700 1.577 1.494 1.667 0.006 11 0 "[ . 1 . 2]" 2
17 1 24 CYS O 1 28 ALA N 2.850 2.400 3.750 2.780 2.538 3.327 . 0 0 "[ . 1 . 2]" 2
18 1 24 CYS O 1 28 ALA H 1.900 . 2.700 2.017 1.724 2.702 0.002 14 0 "[ . 1 . 2]" 2
19 1 32 SER O 1 43 THR N 2.850 2.400 3.750 3.101 2.745 3.509 . 0 0 "[ . 1 . 2]" 2
20 1 32 SER O 1 43 THR H 1.900 . 2.700 2.176 1.846 2.643 . 0 0 "[ . 1 . 2]" 2
21 1 34 THR O 1 41 PHE N 2.850 2.400 3.750 3.187 2.911 3.627 . 0 0 "[ . 1 . 2]" 2
22 1 34 THR O 1 41 PHE H 1.900 . 2.700 2.220 1.927 2.680 . 0 0 "[ . 1 . 2]" 2
23 1 36 HIS O 1 39 LYS N 2.850 2.400 3.750 2.986 2.481 3.655 . 0 0 "[ . 1 . 2]" 2
24 1 36 HIS O 1 39 LYS H 1.900 . 2.700 2.099 1.612 2.740 0.040 20 0 "[ . 1 . 2]" 2
25 1 36 HIS N 1 39 LYS O 2.850 2.400 3.750 2.779 2.488 3.212 . 0 0 "[ . 1 . 2]" 2
26 1 36 HIS H 1 39 LYS O 1.900 . 2.700 1.841 1.510 2.647 . 0 0 "[ . 1 . 2]" 2
27 1 7 ALA N 1 40 CYS O 2.850 2.400 3.750 3.090 2.778 3.545 . 0 0 "[ . 1 . 2]" 2
28 1 7 ALA H 1 40 CYS O 1.900 . 2.700 2.190 1.836 2.633 . 0 0 "[ . 1 . 2]" 2
29 1 34 THR N 1 41 PHE O 2.850 2.400 3.750 3.158 2.818 3.448 . 0 0 "[ . 1 . 2]" 2
30 1 34 THR H 1 41 PHE O 1.900 . 2.700 2.354 1.878 2.716 0.016 11 0 "[ . 1 . 2]" 2
31 1 5 HIS N 1 42 CYS O 2.850 2.400 3.750 2.922 2.510 3.469 . 0 0 "[ . 1 . 2]" 2
32 1 5 HIS H 1 42 CYS O 1.900 . 2.700 1.994 1.538 2.568 . 0 0 "[ . 1 . 2]" 2
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