NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
553447 |
2lxz   |
18705 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lxz
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 331
_Distance_constraint_stats_list.Viol_count 758
_Distance_constraint_stats_list.Viol_total 1727.191
_Distance_constraint_stats_list.Viol_max 0.474
_Distance_constraint_stats_list.Viol_rms 0.0478
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0130
_Distance_constraint_stats_list.Viol_average_violations_only 0.1139
_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 ALA 0.068 0.044 16 0 "[ . 1 . 2]"
1 2 THR 7.028 0.209 8 0 "[ . 1 . 2]"
1 3 CYS 9.342 0.209 8 0 "[ . 1 . 2]"
1 4 TYR 0.380 0.067 4 0 "[ . 1 . 2]"
1 5 CYS 11.660 0.474 16 0 "[ . 1 . 2]"
1 6 ARG 6.119 0.342 10 0 "[ . 1 . 2]"
1 7 THR 0.037 0.036 16 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 7.513 0.269 12 0 "[ . 1 . 2]"
1 10 CYS 2.480 0.130 7 0 "[ . 1 . 2]"
1 11 ALA 2.734 0.143 5 0 "[ . 1 . 2]"
1 12 THR 3.307 0.158 11 0 "[ . 1 . 2]"
1 13 ARG 1.238 0.158 11 0 "[ . 1 . 2]"
1 14 GLU 9.517 0.246 16 0 "[ . 1 . 2]"
1 15 SER 6.328 0.350 17 0 "[ . 1 . 2]"
1 16 LEU 1.411 0.119 4 0 "[ . 1 . 2]"
1 17 SER 2.928 0.127 8 0 "[ . 1 . 2]"
1 18 GLY 0.133 0.038 13 0 "[ . 1 . 2]"
1 19 VAL 4.381 0.221 7 0 "[ . 1 . 2]"
1 20 CYS 2.018 0.194 14 0 "[ . 1 . 2]"
1 21 GLU 0.585 0.139 8 0 "[ . 1 . 2]"
1 22 ILE 9.076 0.221 20 0 "[ . 1 . 2]"
1 23 SER 1.244 0.111 5 0 "[ . 1 . 2]"
1 24 GLY 0.302 0.039 9 0 "[ . 1 . 2]"
1 25 ARG 2.912 0.157 13 0 "[ . 1 . 2]"
1 26 LEU 1.833 0.141 14 0 "[ . 1 . 2]"
1 27 TYR 10.159 0.474 16 0 "[ . 1 . 2]"
1 28 ARG 3.300 0.221 7 0 "[ . 1 . 2]"
1 29 LEU 7.089 0.240 19 0 "[ . 1 . 2]"
1 30 CYS 13.320 0.342 10 0 "[ . 1 . 2]"
1 31 CYS 21.045 0.350 17 0 "[ . 1 . 2]"
1 32 ARG 8.189 0.247 10 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 ALA HA 1 2 THR H . . 2.710 2.528 2.446 2.613 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 2 THR HB 5.000 . 5.000 4.588 4.494 4.752 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 2 THR H 3.010 . 3.010 2.274 2.033 2.544 . 0 0 "[ . 1 . 2]" 1
4 1 1 ALA MB 1 2 THR HA 5.500 . 5.500 3.994 3.943 4.041 . 0 0 "[ . 1 . 2]" 1
5 1 1 ALA MB 1 2 THR HB 4.640 . 4.640 4.508 4.359 4.684 0.044 16 0 "[ . 1 . 2]" 1
6 1 1 ALA MB 1 31 CYS H 5.500 . 5.500 4.861 4.678 5.097 . 0 0 "[ . 1 . 2]" 1
7 1 1 ALA MB 1 31 CYS HA 4.900 . 4.900 3.578 3.360 3.852 . 0 0 "[ . 1 . 2]" 1
8 1 1 ALA MB 1 31 CYS HB2 3.770 . 3.770 3.180 3.067 3.306 . 0 0 "[ . 1 . 2]" 1
9 1 1 ALA MB 1 31 CYS HB3 3.250 . 3.250 2.292 2.147 2.506 . 0 0 "[ . 1 . 2]" 1
10 1 2 THR H 1 2 THR HB 3.820 . 3.820 2.573 2.510 2.624 . 0 0 "[ . 1 . 2]" 1
11 1 2 THR H 1 2 THR MG 4.140 . 4.140 3.807 3.766 3.842 . 0 0 "[ . 1 . 2]" 1
12 1 2 THR H 1 3 CYS H 3.970 . 3.970 4.117 4.077 4.168 0.198 14 0 "[ . 1 . 2]" 1
13 1 2 THR H 1 3 CYS HA 4.930 . 4.930 4.755 4.717 4.820 . 0 0 "[ . 1 . 2]" 1
14 1 2 THR H 1 32 ARG HA 4.430 . 4.430 3.790 3.615 3.900 . 0 0 "[ . 1 . 2]" 1
15 1 2 THR H 1 32 ARG QB 4.260 . 4.260 4.168 4.028 4.375 0.115 4 0 "[ . 1 . 2]" 1
16 1 2 THR H 1 32 ARG QG 4.400 . 4.400 2.877 2.600 3.159 . 0 0 "[ . 1 . 2]" 1
17 1 2 THR HA 1 2 THR MG 3.460 . 3.460 2.347 2.293 2.417 . 0 0 "[ . 1 . 2]" 1
18 1 2 THR HA 1 3 CYS H 3.460 . 3.460 2.134 2.119 2.149 . 0 0 "[ . 1 . 2]" 1
19 1 2 THR HA 1 3 CYS HB3 5.500 . 5.500 5.689 5.663 5.709 0.209 8 0 "[ . 1 . 2]" 1
20 1 2 THR HA 1 32 ARG H 4.950 . 4.950 4.200 4.044 4.313 . 0 0 "[ . 1 . 2]" 1
21 1 2 THR HB 1 3 CYS H . . 4.710 4.406 4.348 4.447 . 0 0 "[ . 1 . 2]" 1
22 1 2 THR HB 1 3 CYS HA 5.500 . 5.500 5.098 5.023 5.158 . 0 0 "[ . 1 . 2]" 1
23 1 2 THR HB 1 4 TYR QE 5.500 . 5.500 3.771 3.246 4.106 . 0 0 "[ . 1 . 2]" 1
24 1 2 THR HB 1 32 ARG H 3.820 . 3.820 3.237 3.134 3.316 . 0 0 "[ . 1 . 2]" 1
25 1 2 THR HB 1 32 ARG QB 5.000 . 5.000 4.728 4.567 4.911 . 0 0 "[ . 1 . 2]" 1
26 1 2 THR HB 1 32 ARG QD 5.500 . 5.500 4.261 3.476 4.807 . 0 0 "[ . 1 . 2]" 1
27 1 2 THR HB 1 32 ARG QG 4.050 . 4.050 2.597 2.381 2.860 . 0 0 "[ . 1 . 2]" 1
28 1 2 THR MG 1 3 CYS H 4.030 . 4.030 2.897 2.815 3.016 . 0 0 "[ . 1 . 2]" 1
29 1 2 THR MG 1 3 CYS HA 5.360 . 5.360 4.045 3.951 4.122 . 0 0 "[ . 1 . 2]" 1
30 1 2 THR MG 1 4 TYR QD 4.700 . 4.700 2.219 2.152 2.361 . 0 0 "[ . 1 . 2]" 1
31 1 2 THR MG 1 4 TYR QE 3.580 . 3.580 3.525 3.335 3.621 0.041 12 0 "[ . 1 . 2]" 1
32 1 3 CYS H 1 31 CYS HB2 5.500 . 5.500 5.602 5.567 5.641 0.141 20 0 "[ . 1 . 2]" 1
33 1 3 CYS H 1 31 CYS HB3 . . 4.970 3.994 3.951 4.034 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS HA 1 4 TYR QB 5.500 . 5.500 4.344 4.321 4.377 . 0 0 "[ . 1 . 2]" 1
35 1 3 CYS HA 1 4 TYR QD . . 4.000 3.508 3.366 3.634 . 0 0 "[ . 1 . 2]" 1
36 1 3 CYS HA 1 29 LEU QD 4.970 . 4.970 3.006 2.929 3.273 . 0 0 "[ . 1 . 2]" 1
37 1 3 CYS HA 1 31 CYS HA 3.000 . 3.000 2.191 2.167 2.216 . 0 0 "[ . 1 . 2]" 1
38 1 3 CYS HA 1 31 CYS HB2 5.500 . 5.500 4.259 4.165 4.307 . 0 0 "[ . 1 . 2]" 1
39 1 3 CYS HA 1 32 ARG H 3.920 . 3.920 3.948 3.923 3.968 0.048 20 0 "[ . 1 . 2]" 1
40 1 3 CYS HA 1 32 ARG QB 6.500 . 6.500 6.124 6.078 6.161 . 0 0 "[ . 1 . 2]" 1
41 1 3 CYS QB 1 5 CYS H 6.000 . 6.000 5.725 5.668 5.789 . 0 0 "[ . 1 . 2]" 1
42 1 3 CYS QB 1 31 CYS QB 5.500 . 5.500 3.985 3.952 4.001 . 0 0 "[ . 1 . 2]" 1
43 1 3 CYS HB3 1 29 LEU QD 3.270 . 3.270 2.118 2.046 2.355 . 0 0 "[ . 1 . 2]" 1
44 1 3 CYS HB3 1 29 LEU HG 3.910 . 3.910 3.167 2.947 3.472 . 0 0 "[ . 1 . 2]" 1
45 1 3 CYS HB3 1 31 CYS HA 4.850 . 4.850 4.446 4.385 4.522 . 0 0 "[ . 1 . 2]" 1
46 1 4 TYR QB 1 5 CYS H 3.640 . 3.640 2.674 2.590 2.749 . 0 0 "[ . 1 . 2]" 1
47 1 4 TYR QD 1 5 CYS H 3.800 . 3.800 3.442 3.371 3.487 . 0 0 "[ . 1 . 2]" 1
48 1 4 TYR QD 1 5 CYS HA 5.330 . 5.330 3.911 3.807 4.046 . 0 0 "[ . 1 . 2]" 1
49 1 4 TYR QD 1 5 CYS QB 5.500 . 5.500 4.601 4.567 4.650 . 0 0 "[ . 1 . 2]" 1
50 1 4 TYR QD 1 5 CYS HB3 5.500 . 5.500 5.508 5.465 5.567 0.067 4 0 "[ . 1 . 2]" 1
51 1 4 TYR QD 1 6 ARG H 4.790 . 4.790 4.272 4.106 4.383 . 0 0 "[ . 1 . 2]" 1
52 1 4 TYR QD 1 30 CYS QB 5.500 . 5.500 5.336 5.258 5.474 . 0 0 "[ . 1 . 2]" 1
53 1 4 TYR QE 1 32 ARG QD 4.170 . 4.170 2.228 1.975 2.544 . 0 0 "[ . 1 . 2]" 1
54 1 4 TYR QE 1 32 ARG QG 4.970 . 4.970 2.651 2.268 2.873 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS H 1 20 CYS QB 5.500 . 5.500 4.778 4.735 4.898 . 0 0 "[ . 1 . 2]" 1
56 1 5 CYS H 1 22 ILE MD 5.480 . 5.480 4.388 4.115 4.997 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS H 1 22 ILE QG 5.500 . 5.500 5.656 5.547 5.721 0.221 20 0 "[ . 1 . 2]" 1
58 1 5 CYS H 1 29 LEU QD 4.350 . 4.350 3.087 2.982 3.185 . 0 0 "[ . 1 . 2]" 1
59 1 5 CYS HA 1 6 ARG HA 5.500 . 5.500 4.448 4.439 4.458 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS HA 1 20 CYS HB3 5.000 . 5.000 4.392 4.174 4.786 . 0 0 "[ . 1 . 2]" 1
61 1 5 CYS HA 1 29 LEU HA 2.700 . 2.700 2.301 2.190 2.408 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS QB 1 29 LEU HA 5.500 . 5.500 3.997 3.792 4.132 . 0 0 "[ . 1 . 2]" 1
63 1 5 CYS HB2 1 6 ARG H 4.280 . 4.280 3.753 3.646 3.847 . 0 0 "[ . 1 . 2]" 1
64 1 5 CYS HB2 1 22 ILE MD 5.500 . 5.500 2.296 1.984 3.015 . 0 0 "[ . 1 . 2]" 1
65 1 5 CYS HB2 1 22 ILE QG 4.900 . 4.900 3.441 3.106 3.651 . 0 0 "[ . 1 . 2]" 1
66 1 5 CYS HB2 1 27 TYR HA 5.500 . 5.500 5.912 5.797 5.974 0.474 16 0 "[ . 1 . 2]" 1
67 1 5 CYS HB3 1 6 ARG H 4.410 . 4.410 3.019 2.915 3.123 . 0 0 "[ . 1 . 2]" 1
68 1 5 CYS HB3 1 22 ILE MD 4.660 . 4.660 2.786 2.365 3.632 . 0 0 "[ . 1 . 2]" 1
69 1 5 CYS HB3 1 27 TYR HB3 2.840 . 2.840 2.060 2.033 2.097 . 0 0 "[ . 1 . 2]" 1
70 1 6 ARG HA 1 6 ARG QD 4.800 . 4.800 4.415 4.338 4.492 . 0 0 "[ . 1 . 2]" 1
71 1 6 ARG QB 1 6 ARG QD 3.270 . 3.270 2.323 2.245 2.454 . 0 0 "[ . 1 . 2]" 1
72 1 6 ARG QB 1 30 CYS QB 5.000 . 5.000 5.246 5.189 5.342 0.342 10 0 "[ . 1 . 2]" 1
73 1 6 ARG QD 1 14 GLU QB 5.500 . 5.500 5.457 5.199 5.625 0.125 2 0 "[ . 1 . 2]" 1
74 1 6 ARG QG 1 27 TYR QB 5.500 . 5.500 4.424 4.213 4.944 . 0 0 "[ . 1 . 2]" 1
75 1 6 ARG QG 1 30 CYS HB3 4.060 . 4.060 4.046 3.916 4.314 0.254 17 0 "[ . 1 . 2]" 1
76 1 7 THR H 1 7 THR MG 3.840 . 3.840 2.588 1.667 3.778 . 0 0 "[ . 1 . 2]" 1
77 1 7 THR HA 1 25 ARG QG 5.500 . 5.500 5.224 4.685 5.501 0.001 15 0 "[ . 1 . 2]" 1
78 1 7 THR HA 1 27 TYR H 6.500 . 6.500 6.377 6.081 6.536 0.036 16 0 "[ . 1 . 2]" 1
79 1 7 THR MG 1 8 GLY H 4.680 . 4.680 3.937 3.678 4.289 . 0 0 "[ . 1 . 2]" 1
80 1 7 THR MG 1 8 GLY QA 5.220 . 5.220 3.874 3.576 4.377 . 0 0 "[ . 1 . 2]" 1
81 1 8 GLY QA 1 9 ARG HA 4.500 . 4.500 3.976 3.960 3.995 . 0 0 "[ . 1 . 2]" 1
82 1 8 GLY HA2 1 9 ARG H 3.080 . 3.080 2.681 2.547 2.782 . 0 0 "[ . 1 . 2]" 1
83 1 8 GLY HA3 1 9 ARG H 3.080 . 3.080 2.487 2.383 2.623 . 0 0 "[ . 1 . 2]" 1
84 1 9 ARG H 1 9 ARG QB . . 3.650 2.212 2.146 2.263 . 0 0 "[ . 1 . 2]" 1
85 1 9 ARG H 1 9 ARG QG 3.750 . 3.750 3.515 2.879 4.011 0.261 11 0 "[ . 1 . 2]" 1
86 1 9 ARG HA 1 9 ARG QD 3.620 . 3.620 3.710 2.265 3.871 0.251 5 0 "[ . 1 . 2]" 1
87 1 9 ARG HA 1 9 ARG QG 3.050 . 3.050 2.280 2.082 3.319 0.269 12 0 "[ . 1 . 2]" 1
88 1 9 ARG HA 1 10 CYS H . . 2.610 2.330 2.304 2.356 . 0 0 "[ . 1 . 2]" 1
89 1 9 ARG HA 1 10 CYS HA 4.980 . 4.980 4.384 4.368 4.394 . 0 0 "[ . 1 . 2]" 1
90 1 9 ARG HA 1 10 CYS QB 5.500 . 5.500 4.185 4.146 4.225 . 0 0 "[ . 1 . 2]" 1
91 1 9 ARG QB 1 10 CYS H . . 3.340 3.037 2.559 3.418 0.078 18 0 "[ . 1 . 2]" 1
92 1 9 ARG QD 1 10 CYS H . . 3.890 3.890 3.102 4.019 0.129 14 0 "[ . 1 . 2]" 1
93 1 9 ARG QG 1 10 CYS H . . 3.190 2.491 1.708 3.320 0.130 7 0 "[ . 1 . 2]" 1
94 1 10 CYS H 1 10 CYS HB2 3.720 . 3.720 2.326 2.303 2.379 . 0 0 "[ . 1 . 2]" 1
95 1 10 CYS H 1 10 CYS HB3 4.000 . 4.000 3.563 3.532 3.601 . 0 0 "[ . 1 . 2]" 1
96 1 10 CYS H 1 11 ALA HA 5.500 . 5.500 5.299 5.248 5.330 . 0 0 "[ . 1 . 2]" 1
97 1 10 CYS H 1 16 LEU QD . . 4.670 3.442 3.229 3.637 . 0 0 "[ . 1 . 2]" 1
98 1 10 CYS H 1 30 CYS QB 5.500 . 5.500 3.849 3.681 4.012 . 0 0 "[ . 1 . 2]" 1
99 1 10 CYS HA 1 11 ALA H 2.920 . 2.920 2.749 2.701 2.795 . 0 0 "[ . 1 . 2]" 1
100 1 10 CYS HA 1 11 ALA MB 5.000 . 5.000 4.196 4.152 4.216 . 0 0 "[ . 1 . 2]" 1
101 1 10 CYS HA 1 14 GLU QB 4.940 . 4.940 4.746 4.644 4.881 . 0 0 "[ . 1 . 2]" 1
102 1 10 CYS HA 1 14 GLU QG 5.140 . 5.140 4.451 4.341 4.604 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS QB 1 14 GLU H 5.000 . 5.000 4.234 4.122 4.352 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS HB2 1 11 ALA H . . 3.280 3.268 3.155 3.346 0.066 19 0 "[ . 1 . 2]" 1
105 1 10 CYS HB2 1 14 GLU QB 3.530 . 3.530 2.915 2.746 3.121 . 0 0 "[ . 1 . 2]" 1
106 1 10 CYS HB2 1 14 GLU QG 5.500 . 5.500 3.887 3.702 4.059 . 0 0 "[ . 1 . 2]" 1
107 1 10 CYS HB2 1 15 SER H 5.500 . 5.500 5.374 5.130 5.507 0.007 18 0 "[ . 1 . 2]" 1
108 1 10 CYS HB2 1 30 CYS HA 5.090 . 5.090 4.431 4.360 4.514 . 0 0 "[ . 1 . 2]" 1
109 1 10 CYS HB2 1 30 CYS HB2 3.730 . 3.730 2.725 2.576 2.872 . 0 0 "[ . 1 . 2]" 1
110 1 10 CYS HB2 1 30 CYS HB3 2.860 . 2.860 2.168 2.138 2.210 . 0 0 "[ . 1 . 2]" 1
111 1 10 CYS HB3 1 11 ALA H . . 3.000 1.761 1.694 1.836 . 0 0 "[ . 1 . 2]" 1
112 1 10 CYS HB3 1 11 ALA MB 4.440 . 4.440 3.560 3.517 3.649 . 0 0 "[ . 1 . 2]" 1
113 1 10 CYS HB3 1 14 GLU QB 4.120 . 4.120 2.401 2.291 2.564 . 0 0 "[ . 1 . 2]" 1
114 1 10 CYS HB3 1 14 GLU QG 3.620 . 3.620 2.559 2.381 2.743 . 0 0 "[ . 1 . 2]" 1
115 1 10 CYS HB3 1 30 CYS H 5.500 . 5.500 5.495 5.408 5.590 0.090 9 0 "[ . 1 . 2]" 1
116 1 10 CYS HB3 1 30 CYS HB2 3.090 . 3.090 2.895 2.843 2.968 . 0 0 "[ . 1 . 2]" 1
117 1 10 CYS HB3 1 30 CYS HB3 3.600 . 3.600 3.226 3.100 3.335 . 0 0 "[ . 1 . 2]" 1
118 1 11 ALA H 1 11 ALA MB 2.700 . 2.700 2.110 2.077 2.182 . 0 0 "[ . 1 . 2]" 1
119 1 11 ALA H 1 12 THR H 5.500 . 5.500 4.602 4.589 4.613 . 0 0 "[ . 1 . 2]" 1
120 1 11 ALA H 1 14 GLU H 4.180 . 4.180 3.953 3.852 4.032 . 0 0 "[ . 1 . 2]" 1
121 1 11 ALA H 1 14 GLU HB2 3.970 . 3.970 3.299 3.233 3.361 . 0 0 "[ . 1 . 2]" 1
122 1 11 ALA H 1 14 GLU QB . . 3.300 3.160 3.108 3.218 . 0 0 "[ . 1 . 2]" 1
123 1 11 ALA H 1 14 GLU HB3 3.970 . 3.970 4.044 4.008 4.113 0.143 5 0 "[ . 1 . 2]" 1
124 1 11 ALA H 1 14 GLU QG . . 3.690 1.933 1.788 2.079 . 0 0 "[ . 1 . 2]" 1
125 1 11 ALA H 1 30 CYS HB2 5.320 . 5.320 4.454 4.316 4.569 . 0 0 "[ . 1 . 2]" 1
126 1 11 ALA H 1 30 CYS HB3 5.000 . 5.000 4.974 4.796 5.059 0.059 13 0 "[ . 1 . 2]" 1
127 1 11 ALA HA 1 12 THR H . . 2.740 2.372 2.331 2.410 . 0 0 "[ . 1 . 2]" 1
128 1 11 ALA HA 1 12 THR HA 4.550 . 4.550 4.309 4.301 4.317 . 0 0 "[ . 1 . 2]" 1
129 1 11 ALA HA 1 12 THR HB 5.500 . 5.500 4.838 4.661 5.043 . 0 0 "[ . 1 . 2]" 1
130 1 11 ALA HA 1 12 THR MG 5.500 . 5.500 5.537 5.477 5.565 0.065 14 0 "[ . 1 . 2]" 1
131 1 11 ALA MB 1 12 THR H . . 2.780 2.612 2.555 2.698 . 0 0 "[ . 1 . 2]" 1
132 1 11 ALA MB 1 12 THR HA 5.500 . 5.500 4.336 4.316 4.363 . 0 0 "[ . 1 . 2]" 1
133 1 11 ALA MB 1 12 THR HB 5.000 . 5.000 4.145 4.014 4.310 . 0 0 "[ . 1 . 2]" 1
134 1 11 ALA MB 1 13 ARG H 3.110 . 3.110 2.604 2.537 2.644 . 0 0 "[ . 1 . 2]" 1
135 1 11 ALA MB 1 13 ARG QB 5.500 . 5.500 2.901 2.842 2.975 . 0 0 "[ . 1 . 2]" 1
136 1 11 ALA MB 1 14 GLU H . . 3.890 2.647 2.566 2.758 . 0 0 "[ . 1 . 2]" 1
137 1 11 ALA MB 1 14 GLU QB 3.930 . 3.930 3.715 3.647 3.818 . 0 0 "[ . 1 . 2]" 1
138 1 11 ALA MB 1 14 GLU QG 5.000 . 5.000 2.004 1.940 2.095 . 0 0 "[ . 1 . 2]" 1
139 1 12 THR H 1 12 THR HB 3.290 . 3.290 2.468 2.299 2.665 . 0 0 "[ . 1 . 2]" 1
140 1 12 THR H 1 12 THR MG 4.000 . 4.000 3.729 3.684 3.745 . 0 0 "[ . 1 . 2]" 1
141 1 12 THR H 1 13 ARG H 5.500 . 5.500 2.704 2.683 2.728 . 0 0 "[ . 1 . 2]" 1
142 1 12 THR H 1 13 ARG QG . . 4.330 4.199 3.980 4.488 0.158 11 0 "[ . 1 . 2]" 1
143 1 12 THR H 1 14 GLU H 4.100 . 4.100 4.031 3.997 4.064 . 0 0 "[ . 1 . 2]" 1
144 1 12 THR HA 1 12 THR MG 3.150 . 3.150 2.359 2.277 2.511 . 0 0 "[ . 1 . 2]" 1
145 1 12 THR HA 1 13 ARG HA 5.000 . 5.000 4.831 4.822 4.840 . 0 0 "[ . 1 . 2]" 1
146 1 12 THR HA 1 13 ARG QB 5.500 . 5.500 5.434 5.402 5.461 . 0 0 "[ . 1 . 2]" 1
147 1 12 THR HA 1 14 GLU H . . 3.910 3.978 3.937 4.009 0.099 2 0 "[ . 1 . 2]" 1
148 1 12 THR HB 1 13 ARG H 3.930 . 3.930 2.591 2.522 2.665 . 0 0 "[ . 1 . 2]" 1
149 1 12 THR HB 1 13 ARG HA 4.500 . 4.500 4.310 4.096 4.498 . 0 0 "[ . 1 . 2]" 1
150 1 12 THR HB 1 13 ARG QG 4.030 . 4.030 3.268 3.115 3.488 . 0 0 "[ . 1 . 2]" 1
151 1 12 THR MG 1 13 ARG H 3.470 . 3.470 3.347 3.008 3.608 0.138 18 0 "[ . 1 . 2]" 1
152 1 12 THR MG 1 13 ARG QB 5.500 . 5.500 4.690 4.365 4.995 . 0 0 "[ . 1 . 2]" 1
153 1 12 THR MG 1 13 ARG QD 4.120 . 4.120 3.898 3.417 4.268 0.148 11 0 "[ . 1 . 2]" 1
154 1 13 ARG H 1 13 ARG QB 3.510 . 3.510 2.470 2.402 2.521 . 0 0 "[ . 1 . 2]" 1
155 1 13 ARG H 1 13 ARG QG 4.000 . 4.000 2.058 1.882 2.276 . 0 0 "[ . 1 . 2]" 1
156 1 13 ARG H 1 14 GLU H 3.210 . 3.210 2.675 2.663 2.687 . 0 0 "[ . 1 . 2]" 1
157 1 13 ARG HA 1 13 ARG QD 3.860 . 3.860 2.391 2.099 3.910 0.050 9 0 "[ . 1 . 2]" 1
158 1 13 ARG HA 1 13 ARG QG 3.230 . 3.230 2.674 2.331 2.835 . 0 0 "[ . 1 . 2]" 1
159 1 13 ARG QB 1 13 ARG QD 3.140 . 3.140 2.268 2.056 2.762 . 0 0 "[ . 1 . 2]" 1
160 1 13 ARG QB 1 13 ARG QG 2.370 . 2.370 2.047 2.041 2.062 . 0 0 "[ . 1 . 2]" 1
161 1 13 ARG QB 1 14 GLU H 4.400 . 4.400 2.789 2.761 2.822 . 0 0 "[ . 1 . 2]" 1
162 1 13 ARG QB 1 14 GLU QG 6.500 . 6.500 2.978 2.910 3.036 . 0 0 "[ . 1 . 2]" 1
163 1 13 ARG QD 1 13 ARG QG 2.340 . 2.340 2.086 2.009 2.109 . 0 0 "[ . 1 . 2]" 1
164 1 13 ARG QG 1 14 GLU H 4.760 . 4.760 4.091 3.980 4.235 . 0 0 "[ . 1 . 2]" 1
165 1 14 GLU H 1 14 GLU QB 2.920 . 2.920 2.760 2.750 2.769 . 0 0 "[ . 1 . 2]" 1
166 1 14 GLU H 1 14 GLU QG . . 3.300 1.869 1.854 1.892 . 0 0 "[ . 1 . 2]" 1
167 1 14 GLU H 1 15 SER H 5.500 . 5.500 4.607 4.581 4.626 . 0 0 "[ . 1 . 2]" 1
168 1 14 GLU HA 1 15 SER H 2.990 . 2.990 2.450 2.386 2.512 . 0 0 "[ . 1 . 2]" 1
169 1 14 GLU HA 1 30 CYS HA 5.500 . 5.500 5.595 5.550 5.680 0.180 5 0 "[ . 1 . 2]" 1
170 1 14 GLU HA 1 31 CYS H . . 4.270 3.977 3.868 4.172 . 0 0 "[ . 1 . 2]" 1
171 1 14 GLU HA 1 32 ARG HA 3.690 . 3.690 2.738 2.512 3.011 . 0 0 "[ . 1 . 2]" 1
172 1 14 GLU QB 1 15 SER H . . 3.480 2.461 2.349 2.565 . 0 0 "[ . 1 . 2]" 1
173 1 14 GLU QB 1 30 CYS HA 4.440 . 4.440 3.799 3.749 3.836 . 0 0 "[ . 1 . 2]" 1
174 1 14 GLU QB 1 30 CYS HB2 3.560 . 3.560 1.926 1.908 1.950 . 0 0 "[ . 1 . 2]" 1
175 1 14 GLU QB 1 32 ARG QD 3.410 . 3.410 3.082 2.987 3.171 . 0 0 "[ . 1 . 2]" 1
176 1 14 GLU HB2 1 15 SER H 3.980 . 3.980 3.105 2.961 3.243 . 0 0 "[ . 1 . 2]" 1
177 1 14 GLU HB3 1 15 SER H 3.980 . 3.980 2.581 2.464 2.688 . 0 0 "[ . 1 . 2]" 1
178 1 14 GLU QG 1 15 SER H 4.950 . 4.950 4.269 4.208 4.315 . 0 0 "[ . 1 . 2]" 1
179 1 14 GLU QG 1 30 CYS HB2 4.080 . 4.080 3.828 3.780 3.866 . 0 0 "[ . 1 . 2]" 1
180 1 14 GLU QG 1 30 CYS HB3 4.720 . 4.720 4.924 4.871 4.966 0.246 16 0 "[ . 1 . 2]" 1
181 1 14 GLU QG 1 32 ARG QD 4.500 . 4.500 2.742 2.571 2.930 . 0 0 "[ . 1 . 2]" 1
182 1 15 SER H 1 15 SER HB2 3.870 . 3.870 3.732 3.692 3.765 . 0 0 "[ . 1 . 2]" 1
183 1 15 SER H 1 15 SER HB3 3.870 . 3.870 3.387 3.339 3.455 . 0 0 "[ . 1 . 2]" 1
184 1 15 SER H 1 30 CYS HA . . 4.250 3.515 3.433 3.631 . 0 0 "[ . 1 . 2]" 1
185 1 15 SER H 1 30 CYS HB3 . . 4.620 4.513 4.347 4.633 0.013 13 0 "[ . 1 . 2]" 1
186 1 15 SER H 1 31 CYS H 3.250 . 3.250 1.759 1.613 1.907 . 0 0 "[ . 1 . 2]" 1
187 1 15 SER H 1 31 CYS HA . . 4.910 3.860 3.761 3.952 . 0 0 "[ . 1 . 2]" 1
188 1 15 SER H 1 31 CYS HB2 . . 4.690 3.351 3.260 3.484 . 0 0 "[ . 1 . 2]" 1
189 1 15 SER H 1 31 CYS HB3 5.500 . 5.500 4.527 4.409 4.648 . 0 0 "[ . 1 . 2]" 1
190 1 15 SER HA 1 16 LEU H 3.170 . 3.170 2.139 2.103 2.164 . 0 0 "[ . 1 . 2]" 1
191 1 15 SER HA 1 31 CYS H . . 3.970 3.837 3.741 3.953 . 0 0 "[ . 1 . 2]" 1
192 1 15 SER QB 1 31 CYS H 5.500 . 5.500 3.652 3.583 3.702 . 0 0 "[ . 1 . 2]" 1
193 1 15 SER HB2 1 16 LEU H . . 3.650 3.225 3.168 3.338 . 0 0 "[ . 1 . 2]" 1
194 1 15 SER HB2 1 31 CYS H 4.030 . 4.030 3.937 3.815 4.004 . 0 0 "[ . 1 . 2]" 1
195 1 15 SER HB3 1 31 CYS H 4.010 . 4.010 4.325 4.278 4.360 0.350 17 0 "[ . 1 . 2]" 1
196 1 16 LEU H 1 16 LEU QB . . 3.130 2.120 2.100 2.146 . 0 0 "[ . 1 . 2]" 1
197 1 16 LEU H 1 16 LEU MD1 4.390 . 4.390 4.189 4.149 4.231 . 0 0 "[ . 1 . 2]" 1
198 1 16 LEU H 1 16 LEU QD . . 3.830 2.916 2.763 3.095 . 0 0 "[ . 1 . 2]" 1
199 1 16 LEU H 1 16 LEU MD2 4.390 . 4.390 2.978 2.802 3.190 . 0 0 "[ . 1 . 2]" 1
200 1 16 LEU H 1 16 LEU HG 4.500 . 4.500 4.450 4.350 4.541 0.041 19 0 "[ . 1 . 2]" 1
201 1 16 LEU H 1 17 SER H 5.500 . 5.500 4.518 4.388 4.557 . 0 0 "[ . 1 . 2]" 1
202 1 16 LEU H 1 30 CYS HA 5.000 . 5.000 4.122 4.055 4.226 . 0 0 "[ . 1 . 2]" 1
203 1 16 LEU H 1 31 CYS H 5.500 . 5.500 4.381 4.323 4.461 . 0 0 "[ . 1 . 2]" 1
204 1 16 LEU HA 1 16 LEU QD 3.010 . 3.010 1.883 1.829 1.908 . 0 0 "[ . 1 . 2]" 1
205 1 16 LEU HA 1 16 LEU HG 3.680 . 3.680 3.504 3.496 3.512 . 0 0 "[ . 1 . 2]" 1
206 1 16 LEU HA 1 17 SER H 3.270 . 3.270 2.146 2.133 2.156 . 0 0 "[ . 1 . 2]" 1
207 1 16 LEU HA 1 30 CYS HA 3.850 . 3.850 2.265 2.203 2.367 . 0 0 "[ . 1 . 2]" 1
208 1 16 LEU QB 1 17 SER H . . 4.830 3.535 3.406 3.738 . 0 0 "[ . 1 . 2]" 1
209 1 16 LEU QD 1 17 SER H 3.540 . 3.540 2.122 1.961 2.384 . 0 0 "[ . 1 . 2]" 1
210 1 16 LEU QD 1 18 GLY H 3.660 . 3.660 1.940 1.762 2.346 . 0 0 "[ . 1 . 2]" 1
211 1 16 LEU QD 1 18 GLY QA 4.930 . 4.930 3.165 2.912 3.326 . 0 0 "[ . 1 . 2]" 1
212 1 16 LEU QD 1 19 VAL H 6.000 . 6.000 4.344 4.130 4.531 . 0 0 "[ . 1 . 2]" 1
213 1 16 LEU QD 1 19 VAL HA 5.000 . 5.000 3.574 3.343 3.736 . 0 0 "[ . 1 . 2]" 1
214 1 16 LEU QD 1 19 VAL QG 4.500 . 4.500 4.242 4.011 4.379 . 0 0 "[ . 1 . 2]" 1
215 1 16 LEU QD 1 30 CYS HA 4.230 . 4.230 2.540 2.382 2.699 . 0 0 "[ . 1 . 2]" 1
216 1 16 LEU QD 1 30 CYS HB2 4.450 . 4.450 3.257 3.081 3.398 . 0 0 "[ . 1 . 2]" 1
217 1 16 LEU MD1 1 18 GLY H 5.350 . 5.350 1.943 1.764 2.355 . 0 0 "[ . 1 . 2]" 1
218 1 16 LEU MD1 1 29 LEU HA 4.240 . 4.240 3.942 3.812 4.130 . 0 0 "[ . 1 . 2]" 1
219 1 16 LEU MD1 1 30 CYS HB2 5.140 . 5.140 5.110 4.985 5.190 0.050 19 0 "[ . 1 . 2]" 1
220 1 16 LEU MD2 1 18 GLY H 5.350 . 5.350 4.217 3.906 4.443 . 0 0 "[ . 1 . 2]" 1
221 1 16 LEU MD2 1 29 LEU HA 4.240 . 4.240 4.288 4.212 4.359 0.119 4 0 "[ . 1 . 2]" 1
222 1 16 LEU MD2 1 30 CYS HB2 5.140 . 5.140 3.295 3.111 3.445 . 0 0 "[ . 1 . 2]" 1
223 1 17 SER H 1 17 SER HB3 3.690 . 3.690 2.773 2.559 2.890 . 0 0 "[ . 1 . 2]" 1
224 1 17 SER H 1 18 GLY H 3.580 . 3.580 2.041 1.946 2.241 . 0 0 "[ . 1 . 2]" 1
225 1 17 SER H 1 30 CYS HA 4.110 . 4.110 3.291 3.034 3.400 . 0 0 "[ . 1 . 2]" 1
226 1 17 SER QB 1 30 CYS HA 5.500 . 5.500 4.582 4.462 4.657 . 0 0 "[ . 1 . 2]" 1
227 1 17 SER HB2 1 18 GLY H . . 4.110 4.072 3.706 4.148 0.038 13 0 "[ . 1 . 2]" 1
228 1 17 SER HB2 1 29 LEU QB 4.890 . 4.890 4.585 4.476 4.715 . 0 0 "[ . 1 . 2]" 1
229 1 17 SER HB2 1 29 LEU QD 4.130 . 4.130 3.240 3.155 3.311 . 0 0 "[ . 1 . 2]" 1
230 1 17 SER HB2 1 29 LEU HG 4.000 . 4.000 4.075 4.041 4.108 0.108 13 0 "[ . 1 . 2]" 1
231 1 17 SER HB3 1 18 GLY H . . 5.070 3.984 3.732 4.073 . 0 0 "[ . 1 . 2]" 1
232 1 17 SER HB3 1 29 LEU QB 4.270 . 4.270 4.334 4.262 4.397 0.127 8 0 "[ . 1 . 2]" 1
233 1 17 SER HB3 1 29 LEU QD 3.720 . 3.720 3.301 3.148 3.462 . 0 0 "[ . 1 . 2]" 1
234 1 17 SER HB3 1 29 LEU HG 4.180 . 4.180 3.215 3.109 3.328 . 0 0 "[ . 1 . 2]" 1
235 1 17 SER HB3 1 31 CYS HB2 4.910 . 4.910 4.374 4.130 4.576 . 0 0 "[ . 1 . 2]" 1
236 1 17 SER HB3 1 31 CYS HB3 5.500 . 5.500 5.148 4.922 5.422 . 0 0 "[ . 1 . 2]" 1
237 1 18 GLY H 1 29 LEU QB . . 4.190 2.327 2.024 2.450 . 0 0 "[ . 1 . 2]" 1
238 1 18 GLY H 1 29 LEU QD 5.320 . 5.320 3.487 3.112 3.642 . 0 0 "[ . 1 . 2]" 1
239 1 18 GLY QA 1 19 VAL HA 4.950 . 4.950 3.971 3.966 3.973 . 0 0 "[ . 1 . 2]" 1
240 1 19 VAL HA 1 28 ARG HA 2.500 . 2.500 2.665 2.536 2.721 0.221 7 0 "[ . 1 . 2]" 1
241 1 19 VAL HB 1 20 CYS QB 6.500 . 6.500 6.060 5.883 6.235 . 0 0 "[ . 1 . 2]" 1
242 1 19 VAL HB 1 26 LEU QD 3.740 . 3.740 3.765 3.456 3.881 0.141 14 0 "[ . 1 . 2]" 1
243 1 19 VAL MG1 1 20 CYS H 5.500 . 5.500 4.120 3.790 4.322 . 0 0 "[ . 1 . 2]" 1
244 1 20 CYS H 1 20 CYS HB2 3.520 . 3.520 2.186 2.139 2.276 . 0 0 "[ . 1 . 2]" 1
245 1 20 CYS H 1 20 CYS HB3 4.060 . 4.060 3.498 3.469 3.556 . 0 0 "[ . 1 . 2]" 1
246 1 20 CYS H 1 27 TYR H 4.000 . 4.000 3.390 3.191 3.621 . 0 0 "[ . 1 . 2]" 1
247 1 20 CYS HA 1 22 ILE MD 5.250 . 5.250 5.205 4.605 5.444 0.194 14 0 "[ . 1 . 2]" 1
248 1 20 CYS HA 1 22 ILE QG 5.500 . 5.500 5.092 4.963 5.332 . 0 0 "[ . 1 . 2]" 1
249 1 20 CYS HA 1 27 TYR H 5.500 . 5.500 4.241 4.088 4.465 . 0 0 "[ . 1 . 2]" 1
250 1 20 CYS QB 1 22 ILE H 5.500 . 5.500 4.360 4.254 4.504 . 0 0 "[ . 1 . 2]" 1
251 1 20 CYS QB 1 22 ILE HB 5.500 . 5.500 4.952 4.702 5.488 . 0 0 "[ . 1 . 2]" 1
252 1 20 CYS QB 1 22 ILE QG 5.500 . 5.500 2.948 2.877 3.079 . 0 0 "[ . 1 . 2]" 1
253 1 20 CYS QB 1 26 LEU QD 5.500 . 5.500 4.888 4.214 5.584 0.084 5 0 "[ . 1 . 2]" 1
254 1 20 CYS HB2 1 27 TYR H 4.950 . 4.950 3.406 3.204 3.719 . 0 0 "[ . 1 . 2]" 1
255 1 20 CYS HB3 1 27 TYR H 4.200 . 4.200 3.750 3.493 4.044 . 0 0 "[ . 1 . 2]" 1
256 1 21 GLU HA 1 26 LEU HA 2.500 . 2.500 2.450 2.230 2.639 0.139 8 0 "[ . 1 . 2]" 1
257 1 22 ILE H 1 22 ILE HB 4.050 . 4.050 2.730 2.638 2.912 . 0 0 "[ . 1 . 2]" 1
258 1 22 ILE H 1 22 ILE MD 4.400 . 4.400 3.726 3.307 3.920 . 0 0 "[ . 1 . 2]" 1
259 1 22 ILE H 1 22 ILE QG 4.720 . 4.720 2.736 2.307 2.931 . 0 0 "[ . 1 . 2]" 1
260 1 22 ILE H 1 25 ARG H 3.680 . 3.680 3.497 3.200 3.735 0.055 10 0 "[ . 1 . 2]" 1
261 1 22 ILE H 1 25 ARG HA . . 4.720 4.835 4.771 4.877 0.157 13 0 "[ . 1 . 2]" 1
262 1 22 ILE H 1 25 ARG QB 5.500 . 5.500 3.781 3.577 4.027 . 0 0 "[ . 1 . 2]" 1
263 1 22 ILE H 1 25 ARG QG 5.310 . 5.310 4.373 4.035 4.566 . 0 0 "[ . 1 . 2]" 1
264 1 22 ILE H 1 27 TYR H 4.100 . 4.100 3.733 3.566 4.084 . 0 0 "[ . 1 . 2]" 1
265 1 22 ILE H 1 27 TYR QD 3.690 . 3.690 2.365 2.026 2.505 . 0 0 "[ . 1 . 2]" 1
266 1 22 ILE H 1 27 TYR QE 3.590 . 3.590 3.574 3.297 3.690 0.100 9 0 "[ . 1 . 2]" 1
267 1 22 ILE HA 1 22 ILE MD 4.140 . 4.140 3.336 2.119 3.860 . 0 0 "[ . 1 . 2]" 1
268 1 22 ILE HA 1 22 ILE MG 3.480 . 3.480 2.267 2.118 2.387 . 0 0 "[ . 1 . 2]" 1
269 1 22 ILE HA 1 23 SER HA 4.500 . 4.500 4.409 4.396 4.425 . 0 0 "[ . 1 . 2]" 1
270 1 22 ILE HA 1 23 SER QB 5.500 . 5.500 4.576 4.298 4.803 . 0 0 "[ . 1 . 2]" 1
271 1 22 ILE HB 1 22 ILE MD 3.050 . 3.050 2.488 2.118 3.187 0.137 5 0 "[ . 1 . 2]" 1
272 1 22 ILE HB 1 23 SER QB 5.340 . 5.340 4.443 3.993 4.851 . 0 0 "[ . 1 . 2]" 1
273 1 22 ILE HB 1 27 TYR QB 5.500 . 5.500 3.811 3.598 4.284 . 0 0 "[ . 1 . 2]" 1
274 1 22 ILE HB 1 27 TYR QD 5.280 . 5.280 3.011 2.846 3.288 . 0 0 "[ . 1 . 2]" 1
275 1 22 ILE HB 1 27 TYR QE 3.430 . 3.430 2.727 2.458 2.934 . 0 0 "[ . 1 . 2]" 1
276 1 22 ILE MD 1 22 ILE MG 2.580 . 2.580 2.059 1.747 2.331 . 0 0 "[ . 1 . 2]" 1
277 1 22 ILE MD 1 27 TYR HB3 4.020 . 4.020 3.164 2.678 4.123 0.103 18 0 "[ . 1 . 2]" 1
278 1 22 ILE MD 1 27 TYR QD 4.010 . 4.010 2.854 2.314 3.967 . 0 0 "[ . 1 . 2]" 1
279 1 22 ILE MD 1 27 TYR QE 5.000 . 5.000 3.375 2.749 4.615 . 0 0 "[ . 1 . 2]" 1
280 1 22 ILE QG 1 22 ILE MG 2.440 . 2.440 2.232 2.035 2.362 . 0 0 "[ . 1 . 2]" 1
281 1 22 ILE QG 1 23 SER H 5.440 . 5.440 4.256 4.023 4.735 . 0 0 "[ . 1 . 2]" 1
282 1 22 ILE QG 1 27 TYR QD 4.820 . 4.820 3.329 2.499 3.762 . 0 0 "[ . 1 . 2]" 1
283 1 22 ILE MG 1 23 SER H 4.300 . 4.300 2.364 1.979 2.626 . 0 0 "[ . 1 . 2]" 1
284 1 22 ILE MG 1 23 SER HA 4.310 . 4.310 3.833 3.601 4.088 . 0 0 "[ . 1 . 2]" 1
285 1 22 ILE MG 1 23 SER QB 3.590 . 3.590 2.903 2.248 3.530 . 0 0 "[ . 1 . 2]" 1
286 1 23 SER H 1 24 GLY H 4.500 . 4.500 2.710 2.645 2.800 . 0 0 "[ . 1 . 2]" 1
287 1 23 SER HA 1 23 SER HB2 2.950 . 2.950 2.512 2.305 2.669 . 0 0 "[ . 1 . 2]" 1
288 1 23 SER HA 1 23 SER HB3 2.950 . 2.950 2.443 2.291 2.655 . 0 0 "[ . 1 . 2]" 1
289 1 23 SER HA 1 24 GLY H . . 3.170 2.960 2.797 3.030 . 0 0 "[ . 1 . 2]" 1
290 1 23 SER HB2 1 24 GLY H . . 4.630 4.427 4.277 4.598 . 0 0 "[ . 1 . 2]" 1
291 1 23 SER HB2 1 27 TYR QE 5.450 . 5.450 5.303 4.776 5.542 0.092 20 0 "[ . 1 . 2]" 1
292 1 23 SER HB3 1 24 GLY H . . 4.630 4.571 4.402 4.669 0.039 9 0 "[ . 1 . 2]" 1
293 1 23 SER HB3 1 27 TYR QE 5.450 . 5.450 5.036 4.220 5.561 0.111 5 0 "[ . 1 . 2]" 1
294 1 24 GLY H 1 25 ARG H 3.710 . 3.710 2.666 2.474 2.806 . 0 0 "[ . 1 . 2]" 1
295 1 24 GLY H 1 25 ARG QB 5.500 . 5.500 4.596 4.483 4.732 . 0 0 "[ . 1 . 2]" 1
296 1 25 ARG H 1 25 ARG QB 3.830 . 3.830 2.319 2.238 2.419 . 0 0 "[ . 1 . 2]" 1
297 1 25 ARG H 1 25 ARG HG2 4.760 . 4.760 4.336 4.197 4.648 . 0 0 "[ . 1 . 2]" 1
298 1 25 ARG H 1 25 ARG QG 4.040 . 4.040 3.948 3.873 4.003 . 0 0 "[ . 1 . 2]" 1
299 1 25 ARG H 1 25 ARG HG3 4.760 . 4.760 4.555 4.368 4.623 . 0 0 "[ . 1 . 2]" 1
300 1 25 ARG HA 1 25 ARG QD 4.110 . 4.110 3.949 2.307 4.222 0.112 16 0 "[ . 1 . 2]" 1
301 1 25 ARG HA 1 25 ARG HG2 3.830 . 3.830 3.173 2.972 3.742 . 0 0 "[ . 1 . 2]" 1
302 1 25 ARG HA 1 25 ARG QG 3.110 . 3.110 2.431 2.339 2.623 . 0 0 "[ . 1 . 2]" 1
303 1 25 ARG HA 1 25 ARG HG3 3.830 . 3.830 2.526 2.418 2.678 . 0 0 "[ . 1 . 2]" 1
304 1 25 ARG HA 1 26 LEU H 3.130 . 3.130 2.257 2.193 2.344 . 0 0 "[ . 1 . 2]" 1
305 1 25 ARG QB 1 26 LEU H . . 4.590 3.508 3.367 3.625 . 0 0 "[ . 1 . 2]" 1
306 1 25 ARG QB 1 27 TYR QE 5.500 . 5.500 2.129 2.081 2.164 . 0 0 "[ . 1 . 2]" 1
307 1 25 ARG QD 1 26 LEU H 5.070 . 5.070 4.096 2.949 4.485 . 0 0 "[ . 1 . 2]" 1
308 1 25 ARG QG 1 26 LEU H 3.910 . 3.910 2.155 1.895 2.379 . 0 0 "[ . 1 . 2]" 1
309 1 25 ARG QG 1 27 TYR QE 4.370 . 4.370 2.946 2.413 3.258 . 0 0 "[ . 1 . 2]" 1
310 1 25 ARG HG2 1 26 LEU H 4.720 . 4.720 2.550 2.079 3.857 . 0 0 "[ . 1 . 2]" 1
311 1 25 ARG HG3 1 26 LEU H 4.720 . 4.720 2.386 2.040 2.590 . 0 0 "[ . 1 . 2]" 1
312 1 27 TYR H 1 27 TYR HB3 3.650 . 3.650 3.585 3.549 3.642 . 0 0 "[ . 1 . 2]" 1
313 1 29 LEU QB 1 30 CYS H 3.960 . 3.960 3.947 3.893 3.980 0.020 14 0 "[ . 1 . 2]" 1
314 1 29 LEU QB 1 30 CYS HA 5.500 . 5.500 4.649 4.585 4.681 . 0 0 "[ . 1 . 2]" 1
315 1 29 LEU QD 1 30 CYS H 3.650 . 3.650 2.527 2.250 2.684 . 0 0 "[ . 1 . 2]" 1
316 1 29 LEU HG 1 30 CYS H 4.310 . 4.310 3.680 3.563 3.789 . 0 0 "[ . 1 . 2]" 1
317 1 29 LEU HG 1 31 CYS HB2 5.500 . 5.500 5.662 5.604 5.740 0.240 19 0 "[ . 1 . 2]" 1
318 1 30 CYS HA 1 31 CYS H . . 2.730 2.295 2.262 2.325 . 0 0 "[ . 1 . 2]" 1
319 1 30 CYS HA 1 31 CYS HB2 4.770 . 4.770 4.668 4.651 4.696 . 0 0 "[ . 1 . 2]" 1
320 1 30 CYS HB3 1 31 CYS H 4.000 . 4.000 4.047 4.004 4.099 0.099 17 0 "[ . 1 . 2]" 1
321 1 31 CYS H 1 31 CYS HB2 . . 3.280 2.667 2.631 2.695 . 0 0 "[ . 1 . 2]" 1
322 1 31 CYS H 1 31 CYS HB3 . . 3.540 3.760 3.741 3.786 0.246 1 0 "[ . 1 . 2]" 1
323 1 31 CYS H 1 32 ARG QB 4.700 . 4.700 4.770 4.713 4.852 0.152 10 0 "[ . 1 . 2]" 1
324 1 31 CYS H 1 32 ARG QD 5.380 . 5.380 5.516 5.446 5.602 0.222 8 0 "[ . 1 . 2]" 1
325 1 31 CYS HA 1 32 ARG H . . 3.250 2.188 2.163 2.235 . 0 0 "[ . 1 . 2]" 1
326 1 31 CYS HB2 1 32 ARG H . . 4.390 4.012 3.924 4.095 . 0 0 "[ . 1 . 2]" 1
327 1 31 CYS HB2 1 32 ARG HA 5.250 . 5.250 4.595 4.544 4.641 . 0 0 "[ . 1 . 2]" 1
328 1 31 CYS HB3 1 32 ARG H . . 3.950 3.132 2.989 3.251 . 0 0 "[ . 1 . 2]" 1
329 1 31 CYS HB3 1 32 ARG HA 5.040 . 5.040 4.574 4.523 4.630 . 0 0 "[ . 1 . 2]" 1
330 1 32 ARG HA 1 32 ARG QD 4.050 . 4.050 4.220 4.176 4.297 0.247 10 0 "[ . 1 . 2]" 1
331 1 32 ARG HA 1 32 ARG QG 3.960 . 3.960 3.290 3.284 3.296 . 0 0 "[ . 1 . 2]" 1
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