NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551152 |
2lt8   |
18463 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lt8
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 270
_Distance_constraint_stats_list.Viol_count 620
_Distance_constraint_stats_list.Viol_total 410.439
_Distance_constraint_stats_list.Viol_max 0.135
_Distance_constraint_stats_list.Viol_rms 0.0139
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0331
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PHE 0.046 0.017 12 0 "[ . 1 . 2]"
1 3 GLY 0.530 0.038 12 0 "[ . 1 . 2]"
1 4 CYS 0.484 0.038 12 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLY 0.316 0.031 10 0 "[ . 1 . 2]"
1 7 ASP 0.314 0.031 10 0 "[ . 1 . 2]"
1 8 ALA 0.069 0.012 17 0 "[ . 1 . 2]"
1 9 TYR 0.024 0.007 15 0 "[ . 1 . 2]"
1 10 GLN 0.103 0.011 17 0 "[ . 1 . 2]"
1 11 CYS 0.001 0.001 17 0 "[ . 1 . 2]"
1 12 SER 0.493 0.034 9 0 "[ . 1 . 2]"
1 13 GLU 0.915 0.057 19 0 "[ . 1 . 2]"
1 14 HIS 0.011 0.006 4 0 "[ . 1 . 2]"
1 15 CYS 0.380 0.027 5 0 "[ . 1 . 2]"
1 16 ARG 0.741 0.034 9 0 "[ . 1 . 2]"
1 17 ALA 0.602 0.026 19 0 "[ . 1 . 2]"
1 18 LEU 1.121 0.090 3 0 "[ . 1 . 2]"
1 19 GLY 1.267 0.088 7 0 "[ . 1 . 2]"
1 20 GLY 3.264 0.115 13 0 "[ . 1 . 2]"
1 21 GLY 1.692 0.100 19 0 "[ . 1 . 2]"
1 22 ARG 5.386 0.117 19 0 "[ . 1 . 2]"
1 23 THR 1.287 0.061 15 0 "[ . 1 . 2]"
1 24 GLY 1.554 0.058 14 0 "[ . 1 . 2]"
1 25 GLY 0.306 0.017 12 0 "[ . 1 . 2]"
1 26 TYR 0.744 0.065 8 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ALA 0.534 0.043 7 0 "[ . 1 . 2]"
1 29 GLY 1.011 0.109 19 0 "[ . 1 . 2]"
1 30 PRO 0.828 0.065 19 0 "[ . 1 . 2]"
1 31 TRP 0.828 0.065 19 0 "[ . 1 . 2]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.012 0.012 18 0 "[ . 1 . 2]"
1 35 HIS 1.348 0.091 19 0 "[ . 1 . 2]"
1 36 PRO 0.857 0.091 19 0 "[ . 1 . 2]"
1 37 THR 2.527 0.135 19 0 "[ . 1 . 2]"
1 38 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 2.381 0.135 19 0 "[ . 1 . 2]"
1 40 CYS 0.752 0.070 20 0 "[ . 1 . 2]"
1 41 SER 0.998 0.065 8 0 "[ . 1 . 2]"
1 42 PHE 1.572 0.115 13 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 GLY QA 1 2 PHE H 2.650 . 2.650 2.321 2.280 2.332 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 GLY H 3.820 . 3.820 3.558 3.439 3.700 . 0 0 "[ . 1 . 2]" 1
3 1 2 PHE H 1 2 PHE HA 2.400 . 2.400 2.278 2.270 2.285 . 0 0 "[ . 1 . 2]" 1
4 1 2 PHE H 1 2 PHE QB 3.430 . 3.430 3.385 3.324 3.406 . 0 0 "[ . 1 . 2]" 1
5 1 2 PHE H 1 3 GLY H 2.930 . 2.930 2.841 2.772 2.907 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE HA 1 3 GLY H 2.740 . 2.740 2.713 2.647 2.757 0.017 12 0 "[ . 1 . 2]" 1
7 1 2 PHE QB 1 11 CYS HA 3.100 . 3.100 2.439 2.326 2.623 . 0 0 "[ . 1 . 2]" 1
8 1 2 PHE QB 1 14 HIS HD1 4.100 . 4.100 3.539 3.275 3.824 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLY H 1 3 GLY QA 2.390 . 2.390 2.236 2.225 2.263 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLY H 1 4 CYS H 2.860 . 2.860 2.884 2.865 2.898 0.038 12 0 "[ . 1 . 2]" 1
11 1 3 GLY H 1 10 GLN QB 5.500 . 5.500 4.233 3.923 4.602 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLY H 1 10 GLN QG 5.340 . 5.340 4.406 4.259 4.504 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLY QA 1 10 GLN QB 3.200 . 3.200 2.238 2.091 2.386 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLY QA 1 10 GLN QE 5.180 . 5.180 3.383 2.578 4.159 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLY QA 1 10 GLN QG 4.910 . 4.910 3.670 3.359 3.908 . 0 0 "[ . 1 . 2]" 1
16 1 4 CYS CB 1 27 CYS SG 3.100 . 3.100 3.024 3.006 3.037 . 0 0 "[ . 1 . 2]" 1
17 1 4 CYS H 1 4 CYS QB 2.780 . 2.780 2.210 2.156 2.260 . 0 0 "[ . 1 . 2]" 1
18 1 4 CYS QB 1 5 PRO HA 3.730 . 3.730 2.864 2.461 3.000 . 0 0 "[ . 1 . 2]" 1
19 1 4 CYS SG 1 27 CYS CB 3.100 . 3.100 3.023 3.013 3.034 . 0 0 "[ . 1 . 2]" 1
20 1 4 CYS SG 1 27 CYS SG 2.100 . 2.100 2.020 2.015 2.024 . 0 0 "[ . 1 . 2]" 1
21 1 5 PRO HA 1 6 GLY H 2.490 . 2.490 2.215 2.167 2.252 . 0 0 "[ . 1 . 2]" 1
22 1 5 PRO HA 1 27 CYS QB 4.380 . 4.380 3.627 3.403 3.828 . 0 0 "[ . 1 . 2]" 1
23 1 5 PRO HA 1 35 HIS QB 3.410 . 3.410 3.000 2.746 3.305 . 0 0 "[ . 1 . 2]" 1
24 1 5 PRO QB 1 6 GLY H 3.590 . 3.590 3.194 3.063 3.457 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLY H 1 6 GLY QA 2.460 . 2.460 2.444 2.412 2.462 0.002 14 0 "[ . 1 . 2]" 1
26 1 6 GLY H 1 7 ASP H 3.140 . 3.140 3.156 3.142 3.171 0.031 10 0 "[ . 1 . 2]" 1
27 1 6 GLY QA 1 7 ASP H 2.890 . 2.890 2.450 2.426 2.477 . 0 0 "[ . 1 . 2]" 1
28 1 7 ASP H 1 7 ASP QB 3.020 . 3.020 2.404 2.315 2.486 . 0 0 "[ . 1 . 2]" 1
29 1 7 ASP HA 1 7 ASP QB 2.550 . 2.550 2.351 2.328 2.389 . 0 0 "[ . 1 . 2]" 1
30 1 7 ASP HA 1 8 ALA MB 5.960 . 5.960 4.005 3.963 4.090 . 0 0 "[ . 1 . 2]" 1
31 1 7 ASP QB 1 8 ALA H 4.120 . 4.120 3.848 3.719 4.023 . 0 0 "[ . 1 . 2]" 1
32 1 8 ALA H 1 8 ALA HA 2.930 . 2.930 2.920 2.881 2.942 0.012 17 0 "[ . 1 . 2]" 1
33 1 8 ALA H 1 9 TYR QB 4.660 . 4.660 4.245 4.102 4.460 . 0 0 "[ . 1 . 2]" 1
34 1 8 ALA HA 1 11 CYS H 4.110 . 4.110 3.315 3.189 3.413 . 0 0 "[ . 1 . 2]" 1
35 1 8 ALA HA 1 11 CYS QB 3.390 . 3.390 2.403 2.300 2.540 . 0 0 "[ . 1 . 2]" 1
36 1 8 ALA MB 1 9 TYR H 4.530 . 4.530 3.074 2.954 3.201 . 0 0 "[ . 1 . 2]" 1
37 1 8 ALA MB 1 11 CYS H 6.520 . 6.520 4.508 4.363 4.593 . 0 0 "[ . 1 . 2]" 1
38 1 8 ALA MB 1 12 SER H 6.520 . 6.520 4.292 4.111 4.473 . 0 0 "[ . 1 . 2]" 1
39 1 8 ALA MB 1 27 CYS H 4.880 . 4.880 4.017 3.593 4.517 . 0 0 "[ . 1 . 2]" 1
40 1 9 TYR H 1 9 TYR QB 2.620 . 2.620 2.263 2.244 2.297 . 0 0 "[ . 1 . 2]" 1
41 1 9 TYR H 1 10 GLN H 2.770 . 2.770 2.704 2.566 2.777 0.007 15 0 "[ . 1 . 2]" 1
42 1 9 TYR HA 1 12 SER H 3.730 . 3.730 3.293 3.169 3.384 . 0 0 "[ . 1 . 2]" 1
43 1 9 TYR QB 1 10 GLN H 2.800 . 2.800 2.459 2.328 2.557 . 0 0 "[ . 1 . 2]" 1
44 1 9 TYR QD 1 10 GLN QB 7.440 . 7.440 3.703 3.315 4.040 . 0 0 "[ . 1 . 2]" 1
45 1 9 TYR QD 1 12 SER QB 7.230 . 7.230 3.961 3.554 4.303 . 0 0 "[ . 1 . 2]" 1
46 1 9 TYR QE 1 10 GLN QB 7.140 . 7.140 5.390 4.826 5.942 . 0 0 "[ . 1 . 2]" 1
47 1 10 GLN H 1 10 GLN HA 2.860 . 2.860 2.863 2.854 2.871 0.011 17 0 "[ . 1 . 2]" 1
48 1 10 GLN H 1 10 GLN QB 2.930 . 2.930 2.214 2.173 2.246 . 0 0 "[ . 1 . 2]" 1
49 1 10 GLN H 1 10 GLN QG 4.190 . 4.190 3.979 3.957 3.998 . 0 0 "[ . 1 . 2]" 1
50 1 10 GLN H 1 11 CYS H 2.800 . 2.800 2.666 2.616 2.713 . 0 0 "[ . 1 . 2]" 1
51 1 10 GLN HA 1 10 GLN QB 2.710 . 2.710 2.390 2.372 2.416 . 0 0 "[ . 1 . 2]" 1
52 1 10 GLN HA 1 10 GLN QE 5.340 . 5.340 4.026 3.946 4.083 . 0 0 "[ . 1 . 2]" 1
53 1 10 GLN HA 1 13 GLU H 3.390 . 3.390 3.162 3.052 3.251 . 0 0 "[ . 1 . 2]" 1
54 1 10 GLN HA 1 14 HIS H 4.200 . 4.200 3.942 3.814 4.074 . 0 0 "[ . 1 . 2]" 1
55 1 10 GLN QB 1 11 CYS H 3.450 . 3.450 2.726 2.608 2.842 . 0 0 "[ . 1 . 2]" 1
56 1 11 CYS CB 1 38 CYS SG 3.100 . 3.100 3.047 3.030 3.060 . 0 0 "[ . 1 . 2]" 1
57 1 11 CYS H 1 11 CYS QB 2.520 . 2.520 2.218 2.207 2.235 . 0 0 "[ . 1 . 2]" 1
58 1 11 CYS H 1 12 SER H 2.800 . 2.800 2.635 2.586 2.680 . 0 0 "[ . 1 . 2]" 1
59 1 11 CYS HA 1 11 CYS QB 2.400 . 2.400 2.392 2.372 2.401 0.001 17 0 "[ . 1 . 2]" 1
60 1 11 CYS HA 1 14 HIS H 3.670 . 3.670 3.515 3.423 3.572 . 0 0 "[ . 1 . 2]" 1
61 1 11 CYS QB 1 12 SER H 2.680 . 2.680 2.504 2.464 2.555 . 0 0 "[ . 1 . 2]" 1
62 1 11 CYS SG 1 38 CYS CB 3.100 . 3.100 3.006 3.001 3.013 . 0 0 "[ . 1 . 2]" 1
63 1 11 CYS SG 1 38 CYS SG 2.100 . 2.100 2.030 2.026 2.032 . 0 0 "[ . 1 . 2]" 1
64 1 12 SER H 1 12 SER QB 2.820 . 2.820 2.232 2.222 2.238 . 0 0 "[ . 1 . 2]" 1
65 1 12 SER H 1 13 GLU H 2.900 . 2.900 2.743 2.708 2.782 . 0 0 "[ . 1 . 2]" 1
66 1 12 SER HA 1 12 SER QB 2.550 . 2.550 2.377 2.369 2.387 . 0 0 "[ . 1 . 2]" 1
67 1 12 SER HA 1 15 CYS H 3.520 . 3.520 3.391 3.347 3.433 . 0 0 "[ . 1 . 2]" 1
68 1 12 SER HA 1 16 ARG H 3.890 . 3.890 3.915 3.903 3.924 0.034 9 0 "[ . 1 . 2]" 1
69 1 12 SER HA 1 25 GLY H 2.930 . 2.930 2.708 2.565 2.871 . 0 0 "[ . 1 . 2]" 1
70 1 12 SER QB 1 13 GLU H 2.810 . 2.810 2.520 2.490 2.561 . 0 0 "[ . 1 . 2]" 1
71 1 12 SER QB 1 25 GLY H 3.290 . 3.290 2.755 2.619 2.949 . 0 0 "[ . 1 . 2]" 1
72 1 13 GLU H 1 13 GLU HA 2.770 . 2.770 2.813 2.807 2.827 0.057 19 0 "[ . 1 . 2]" 1
73 1 13 GLU H 1 13 GLU QB 2.400 . 2.400 2.384 2.352 2.402 0.002 13 0 "[ . 1 . 2]" 1
74 1 13 GLU H 1 13 GLU QG 3.140 . 3.140 2.342 2.265 2.427 . 0 0 "[ . 1 . 2]" 1
75 1 13 GLU HA 1 16 ARG H 3.610 . 3.610 3.431 3.322 3.511 . 0 0 "[ . 1 . 2]" 1
76 1 13 GLU HA 1 16 ARG QB 2.630 . 2.630 2.593 2.472 2.644 0.014 2 0 "[ . 1 . 2]" 1
77 1 13 GLU HA 1 16 ARG HE 4.970 . 4.970 3.872 3.442 4.126 . 0 0 "[ . 1 . 2]" 1
78 1 13 GLU QB 1 14 HIS H 2.710 . 2.710 2.534 2.467 2.613 . 0 0 "[ . 1 . 2]" 1
79 1 13 GLU QG 1 14 HIS H 5.340 . 5.340 4.157 4.112 4.209 . 0 0 "[ . 1 . 2]" 1
80 1 14 HIS H 1 14 HIS HA 2.900 . 2.900 2.849 2.840 2.861 . 0 0 "[ . 1 . 2]" 1
81 1 14 HIS H 1 14 HIS QB 2.400 . 2.400 2.152 2.061 2.246 . 0 0 "[ . 1 . 2]" 1
82 1 14 HIS HA 1 17 ALA H 3.790 . 3.790 3.556 3.427 3.629 . 0 0 "[ . 1 . 2]" 1
83 1 14 HIS HA 1 17 ALA MB 3.600 . 3.600 2.759 2.638 2.837 . 0 0 "[ . 1 . 2]" 1
84 1 14 HIS QB 1 14 HIS HD1 2.870 . 2.870 2.400 2.388 2.415 . 0 0 "[ . 1 . 2]" 1
85 1 14 HIS QB 1 15 CYS H 2.710 . 2.710 2.595 2.490 2.716 0.006 4 0 "[ . 1 . 2]" 1
86 1 14 HIS HD1 1 15 CYS HA 3.980 . 3.980 3.867 3.796 3.985 0.005 2 0 "[ . 1 . 2]" 1
87 1 14 HIS HD1 1 18 LEU QD 5.320 . 5.320 3.192 3.013 3.272 . 0 0 "[ . 1 . 2]" 1
88 1 14 HIS HD1 1 38 CYS QB 4.700 . 4.700 2.594 2.293 3.396 . 0 0 "[ . 1 . 2]" 1
89 1 14 HIS HE1 1 18 LEU QD 4.150 . 4.150 2.443 2.294 2.815 . 0 0 "[ . 1 . 2]" 1
90 1 14 HIS HE1 1 18 LEU HG 5.100 . 5.100 3.693 3.522 4.021 . 0 0 "[ . 1 . 2]" 1
91 1 15 CYS CB 1 40 CYS SG 3.100 . 3.100 3.023 3.015 3.032 . 0 0 "[ . 1 . 2]" 1
92 1 15 CYS H 1 15 CYS QB 2.380 . 2.380 2.243 2.213 2.274 . 0 0 "[ . 1 . 2]" 1
93 1 15 CYS H 1 16 ARG H 3.420 . 3.420 2.772 2.755 2.798 . 0 0 "[ . 1 . 2]" 1
94 1 15 CYS HA 1 15 CYS QB 2.430 . 2.430 2.447 2.436 2.457 0.027 5 0 "[ . 1 . 2]" 1
95 1 15 CYS HA 1 18 LEU H 3.360 . 3.360 3.336 3.253 3.367 0.007 4 0 "[ . 1 . 2]" 1
96 1 15 CYS HA 1 18 LEU QD 3.650 . 3.650 2.266 2.184 2.331 . 0 0 "[ . 1 . 2]" 1
97 1 15 CYS HA 1 18 LEU HG 3.480 . 3.480 3.034 2.865 3.258 . 0 0 "[ . 1 . 2]" 1
98 1 15 CYS HA 1 22 ARG QD 3.350 . 3.350 3.151 3.038 3.244 . 0 0 "[ . 1 . 2]" 1
99 1 15 CYS QB 1 16 ARG H 2.650 . 2.650 2.595 2.561 2.647 . 0 0 "[ . 1 . 2]" 1
100 1 15 CYS QB 1 22 ARG QB 3.040 . 3.040 2.743 2.637 2.845 . 0 0 "[ . 1 . 2]" 1
101 1 15 CYS QB 1 24 GLY H 4.440 . 4.440 3.941 3.814 4.068 . 0 0 "[ . 1 . 2]" 1
102 1 15 CYS QB 1 25 GLY H 5.340 . 5.340 3.989 3.893 4.103 . 0 0 "[ . 1 . 2]" 1
103 1 15 CYS QB 1 40 CYS HA 3.440 . 3.440 3.182 3.096 3.246 . 0 0 "[ . 1 . 2]" 1
104 1 15 CYS QB 1 41 SER H 4.440 . 4.440 3.452 3.344 3.601 . 0 0 "[ . 1 . 2]" 1
105 1 15 CYS SG 1 40 CYS CB 3.100 . 3.100 3.045 3.040 3.055 . 0 0 "[ . 1 . 2]" 1
106 1 15 CYS SG 1 40 CYS SG 2.100 . 2.100 2.035 2.032 2.038 . 0 0 "[ . 1 . 2]" 1
107 1 16 ARG H 1 16 ARG HA 2.860 . 2.860 2.870 2.865 2.877 0.017 19 0 "[ . 1 . 2]" 1
108 1 16 ARG H 1 16 ARG QB 2.560 . 2.560 2.359 2.330 2.380 . 0 0 "[ . 1 . 2]" 1
109 1 16 ARG H 1 16 ARG QG 2.820 . 2.820 2.327 2.303 2.373 . 0 0 "[ . 1 . 2]" 1
110 1 16 ARG H 1 17 ALA H 2.860 . 2.860 2.724 2.695 2.759 . 0 0 "[ . 1 . 2]" 1
111 1 16 ARG H 1 24 GLY QA 4.380 . 4.380 3.746 3.581 3.906 . 0 0 "[ . 1 . 2]" 1
112 1 16 ARG HA 1 16 ARG QB 2.490 . 2.490 2.417 2.411 2.423 . 0 0 "[ . 1 . 2]" 1
113 1 16 ARG HA 1 16 ARG QG 3.360 . 3.360 2.417 2.393 2.435 . 0 0 "[ . 1 . 2]" 1
114 1 16 ARG HA 1 18 LEU H 4.380 . 4.380 4.117 4.040 4.172 . 0 0 "[ . 1 . 2]" 1
115 1 16 ARG HA 1 19 GLY H 3.890 . 3.890 3.543 3.471 3.612 . 0 0 "[ . 1 . 2]" 1
116 1 16 ARG QB 1 16 ARG QD 2.830 . 2.830 2.273 2.253 2.300 . 0 0 "[ . 1 . 2]" 1
117 1 16 ARG QB 1 16 ARG HE 3.870 . 3.870 2.567 2.501 2.618 . 0 0 "[ . 1 . 2]" 1
118 1 16 ARG QB 1 16 ARG QG 2.330 . 2.330 2.104 2.097 2.110 . 0 0 "[ . 1 . 2]" 1
119 1 16 ARG QB 1 17 ALA H 3.370 . 3.370 2.707 2.660 2.756 . 0 0 "[ . 1 . 2]" 1
120 1 16 ARG QD 1 16 ARG QG 2.280 . 2.280 2.019 2.017 2.022 . 0 0 "[ . 1 . 2]" 1
121 1 16 ARG QD 1 17 ALA H 5.340 . 5.340 4.802 4.701 4.905 . 0 0 "[ . 1 . 2]" 1
122 1 17 ALA H 1 17 ALA HA 2.830 . 2.830 2.847 2.842 2.856 0.026 19 0 "[ . 1 . 2]" 1
123 1 17 ALA H 1 17 ALA MB 3.480 . 3.480 2.230 2.222 2.236 . 0 0 "[ . 1 . 2]" 1
124 1 17 ALA H 1 18 LEU H 2.830 . 2.830 2.683 2.640 2.706 . 0 0 "[ . 1 . 2]" 1
125 1 17 ALA MB 1 18 LEU H 4.010 . 4.010 2.788 2.766 2.812 . 0 0 "[ . 1 . 2]" 1
126 1 17 ALA MB 1 18 LEU HA 3.910 . 3.910 3.923 3.915 3.935 0.025 15 0 "[ . 1 . 2]" 1
127 1 18 LEU H 1 18 LEU QB 2.980 . 2.980 2.422 2.375 2.463 . 0 0 "[ . 1 . 2]" 1
128 1 18 LEU H 1 18 LEU HG 2.740 . 2.740 2.476 2.409 2.595 . 0 0 "[ . 1 . 2]" 1
129 1 18 LEU HA 1 18 LEU QB 2.400 . 2.400 2.391 2.374 2.406 0.006 8 0 "[ . 1 . 2]" 1
130 1 18 LEU HA 1 18 LEU QD 3.320 . 3.320 2.186 2.147 2.215 . 0 0 "[ . 1 . 2]" 1
131 1 18 LEU HA 1 18 LEU HG 3.240 . 3.240 3.102 3.037 3.162 . 0 0 "[ . 1 . 2]" 1
132 1 18 LEU QB 1 18 LEU HG 2.450 . 2.450 2.396 2.386 2.407 . 0 0 "[ . 1 . 2]" 1
133 1 18 LEU QB 1 19 GLY H 3.430 . 3.430 3.092 3.056 3.203 . 0 0 "[ . 1 . 2]" 1
134 1 18 LEU QB 1 22 ARG QD 2.370 . 2.370 2.406 2.298 2.460 0.090 3 0 "[ . 1 . 2]" 1
135 1 18 LEU QD 1 19 GLY H 4.960 . 4.960 4.390 4.365 4.441 . 0 0 "[ . 1 . 2]" 1
136 1 18 LEU QD 1 22 ARG QD 3.650 . 3.650 3.152 2.984 3.276 . 0 0 "[ . 1 . 2]" 1
137 1 19 GLY H 1 20 GLY H 4.510 . 4.510 4.008 3.895 4.089 . 0 0 "[ . 1 . 2]" 1
138 1 19 GLY H 1 22 ARG QD 3.270 . 3.270 3.214 3.133 3.270 0.000 15 0 "[ . 1 . 2]" 1
139 1 19 GLY QA 1 20 GLY H 2.380 . 2.380 2.151 2.134 2.166 . 0 0 "[ . 1 . 2]" 1
140 1 19 GLY QA 1 22 ARG HE 5.230 . 5.230 5.293 5.278 5.318 0.088 7 0 "[ . 1 . 2]" 1
141 1 20 GLY H 1 21 GLY H 3.050 . 3.050 2.783 2.698 2.823 . 0 0 "[ . 1 . 2]" 1
142 1 20 GLY QA 1 21 GLY H 2.800 . 2.800 2.885 2.874 2.900 0.100 19 0 "[ . 1 . 2]" 1
143 1 20 GLY QA 1 42 PHE QD 6.540 . 6.540 6.619 6.584 6.655 0.115 13 0 "[ . 1 . 2]" 1
144 1 21 GLY H 1 21 GLY QA 2.450 . 2.450 2.241 2.236 2.246 . 0 0 "[ . 1 . 2]" 1
145 1 21 GLY H 1 22 ARG H 2.590 . 2.590 2.488 2.453 2.512 . 0 0 "[ . 1 . 2]" 1
146 1 21 GLY QA 1 22 ARG H 2.990 . 2.990 2.887 2.865 2.900 . 0 0 "[ . 1 . 2]" 1
147 1 21 GLY QA 1 42 PHE QD 6.200 . 6.200 3.061 2.898 3.262 . 0 0 "[ . 1 . 2]" 1
148 1 21 GLY QA 1 42 PHE QE 7.310 . 7.310 3.427 3.212 3.657 . 0 0 "[ . 1 . 2]" 1
149 1 22 ARG H 1 22 ARG HA 2.770 . 2.770 2.861 2.852 2.887 0.117 19 0 "[ . 1 . 2]" 1
150 1 22 ARG H 1 22 ARG QB 2.950 . 2.950 2.372 2.357 2.393 . 0 0 "[ . 1 . 2]" 1
151 1 22 ARG H 1 22 ARG QD 5.500 . 5.500 3.635 3.567 3.724 . 0 0 "[ . 1 . 2]" 1
152 1 22 ARG H 1 22 ARG QG 2.450 . 2.450 2.445 2.399 2.465 0.015 10 0 "[ . 1 . 2]" 1
153 1 22 ARG HA 1 22 ARG QB 2.380 . 2.380 2.380 2.370 2.390 0.010 3 0 "[ . 1 . 2]" 1
154 1 22 ARG HA 1 22 ARG QG 2.930 . 2.930 2.461 2.427 2.500 . 0 0 "[ . 1 . 2]" 1
155 1 22 ARG HA 1 23 THR H 2.400 . 2.400 2.168 2.144 2.186 . 0 0 "[ . 1 . 2]" 1
156 1 22 ARG HA 1 42 PHE HA 2.430 . 2.430 2.316 2.099 2.416 . 0 0 "[ . 1 . 2]" 1
157 1 22 ARG QB 1 22 ARG QD 2.460 . 2.460 2.138 2.115 2.162 . 0 0 "[ . 1 . 2]" 1
158 1 22 ARG QB 1 22 ARG HE 4.200 . 4.200 4.056 4.009 4.086 . 0 0 "[ . 1 . 2]" 1
159 1 22 ARG QB 1 23 THR H 3.150 . 3.150 3.191 3.176 3.211 0.061 15 0 "[ . 1 . 2]" 1
160 1 22 ARG QB 1 24 GLY H 3.170 . 3.170 2.842 2.715 2.941 . 0 0 "[ . 1 . 2]" 1
161 1 22 ARG QB 1 40 CYS QB 3.640 . 3.640 2.878 2.792 3.026 . 0 0 "[ . 1 . 2]" 1
162 1 22 ARG QB 1 41 SER H 5.260 . 5.260 3.598 3.486 3.704 . 0 0 "[ . 1 . 2]" 1
163 1 22 ARG QD 1 22 ARG HE 2.450 . 2.450 2.264 2.245 2.279 . 0 0 "[ . 1 . 2]" 1
164 1 22 ARG QD 1 22 ARG QG 2.270 . 2.270 2.100 2.096 2.105 . 0 0 "[ . 1 . 2]" 1
165 1 22 ARG HE 1 22 ARG QG 3.410 . 3.410 2.670 2.632 2.731 . 0 0 "[ . 1 . 2]" 1
166 1 22 ARG HE 1 40 CYS QB 3.460 . 3.460 2.552 2.350 2.740 . 0 0 "[ . 1 . 2]" 1
167 1 22 ARG QG 1 23 THR H 5.340 . 5.340 4.130 4.074 4.196 . 0 0 "[ . 1 . 2]" 1
168 1 22 ARG QG 1 40 CYS QB 2.720 . 2.720 2.745 2.692 2.790 0.070 20 0 "[ . 1 . 2]" 1
169 1 22 ARG QG 1 41 SER H 5.340 . 5.340 4.240 4.039 4.390 . 0 0 "[ . 1 . 2]" 1
170 1 22 ARG QG 1 42 PHE QD 7.630 . 7.630 3.315 3.224 3.441 . 0 0 "[ . 1 . 2]" 1
171 1 22 ARG QG 1 42 PHE QE 5.610 . 5.610 2.579 2.468 2.657 . 0 0 "[ . 1 . 2]" 1
172 1 22 ARG QG 1 42 PHE HZ 4.290 . 4.290 3.074 2.944 3.200 . 0 0 "[ . 1 . 2]" 1
173 1 23 THR H 1 23 THR HG1 4.160 . 4.160 2.326 2.257 2.367 . 0 0 "[ . 1 . 2]" 1
174 1 23 THR H 1 24 GLY H 2.400 . 2.400 2.246 2.205 2.338 . 0 0 "[ . 1 . 2]" 1
175 1 23 THR H 1 42 PHE HA 2.800 . 2.800 2.015 1.946 2.273 . 0 0 "[ . 1 . 2]" 1
176 1 23 THR HA 1 23 THR HG1 3.420 . 3.420 2.301 2.279 2.345 . 0 0 "[ . 1 . 2]" 1
177 1 23 THR HA 1 24 GLY H 3.400 . 3.400 3.423 3.414 3.441 0.041 10 0 "[ . 1 . 2]" 1
178 1 23 THR HG1 1 42 PHE HA 4.010 . 4.010 2.614 2.516 2.797 . 0 0 "[ . 1 . 2]" 1
179 1 24 GLY H 1 24 GLY QA 2.460 . 2.460 2.512 2.508 2.518 0.058 14 0 "[ . 1 . 2]" 1
180 1 24 GLY H 1 25 GLY H 4.290 . 4.290 4.282 4.250 4.304 0.014 13 0 "[ . 1 . 2]" 1
181 1 24 GLY QA 1 25 GLY H 2.510 . 2.510 2.212 2.165 2.240 . 0 0 "[ . 1 . 2]" 1
182 1 25 GLY H 1 26 TYR H 5.500 . 5.500 4.344 4.321 4.367 . 0 0 "[ . 1 . 2]" 1
183 1 25 GLY H 1 41 SER H 4.200 . 4.200 4.213 4.207 4.217 0.017 12 0 "[ . 1 . 2]" 1
184 1 25 GLY QA 1 26 TYR H 2.480 . 2.480 2.233 2.213 2.253 . 0 0 "[ . 1 . 2]" 1
185 1 25 GLY QA 1 26 TYR QD 4.520 . 4.520 3.773 3.453 4.042 . 0 0 "[ . 1 . 2]" 1
186 1 25 GLY QA 1 40 CYS HA 2.460 . 2.460 2.121 2.066 2.159 . 0 0 "[ . 1 . 2]" 1
187 1 25 GLY QA 1 41 SER H 3.560 . 3.560 2.272 2.200 2.322 . 0 0 "[ . 1 . 2]" 1
188 1 25 GLY QA 1 41 SER QB 4.090 . 4.090 2.660 2.603 2.800 . 0 0 "[ . 1 . 2]" 1
189 1 26 TYR H 1 26 TYR QB 3.180 . 3.180 2.680 2.628 2.719 . 0 0 "[ . 1 . 2]" 1
190 1 26 TYR H 1 39 THR H 3.140 . 3.140 3.055 2.970 3.141 0.001 8 0 "[ . 1 . 2]" 1
191 1 26 TYR H 1 39 THR HG1 6.520 . 6.520 4.228 4.167 4.288 . 0 0 "[ . 1 . 2]" 1
192 1 26 TYR H 1 41 SER QB 3.970 . 3.970 4.007 3.976 4.035 0.065 8 0 "[ . 1 . 2]" 1
193 1 26 TYR QB 1 27 CYS H 2.570 . 2.570 2.428 2.314 2.537 . 0 0 "[ . 1 . 2]" 1
194 1 26 TYR QD 1 27 CYS H 7.130 . 7.130 3.979 3.780 4.117 . 0 0 "[ . 1 . 2]" 1
195 1 26 TYR QD 1 28 ALA MB 6.850 . 6.850 5.952 5.672 6.324 . 0 0 "[ . 1 . 2]" 1
196 1 26 TYR QD 1 39 THR HG1 8.650 . 8.650 4.587 4.095 5.207 . 0 0 "[ . 1 . 2]" 1
197 1 26 TYR QD 1 41 SER QB 6.260 . 6.260 2.866 2.414 3.255 . 0 0 "[ . 1 . 2]" 1
198 1 26 TYR QE 1 39 THR HG1 6.850 . 6.850 6.096 5.504 6.820 . 0 0 "[ . 1 . 2]" 1
199 1 26 TYR QE 1 41 SER QB 5.890 . 5.890 2.528 2.417 2.919 . 0 0 "[ . 1 . 2]" 1
200 1 27 CYS H 1 27 CYS QB 2.770 . 2.770 2.569 2.532 2.618 . 0 0 "[ . 1 . 2]" 1
201 1 27 CYS HA 1 28 ALA H 2.400 . 2.400 2.171 2.135 2.198 . 0 0 "[ . 1 . 2]" 1
202 1 27 CYS HA 1 38 CYS HA 2.680 . 2.680 2.589 2.508 2.665 . 0 0 "[ . 1 . 2]" 1
203 1 27 CYS HA 1 39 THR H 3.480 . 3.480 3.174 2.980 3.338 . 0 0 "[ . 1 . 2]" 1
204 1 28 ALA H 1 37 THR HB 4.660 . 4.660 3.204 3.106 3.270 . 0 0 "[ . 1 . 2]" 1
205 1 28 ALA HA 1 29 GLY H 2.830 . 2.830 2.796 2.750 2.867 0.037 20 0 "[ . 1 . 2]" 1
206 1 28 ALA HA 1 35 HIS QB 2.870 . 2.870 2.895 2.883 2.913 0.043 7 0 "[ . 1 . 2]" 1
207 1 28 ALA HA 1 35 HIS HD1 3.700 . 3.700 2.360 1.848 3.062 . 0 0 "[ . 1 . 2]" 1
208 1 28 ALA MB 1 29 GLY H 3.480 . 3.480 2.180 2.036 2.238 . 0 0 "[ . 1 . 2]" 1
209 1 28 ALA MB 1 37 THR HB 4.940 . 4.940 3.243 3.094 3.457 . 0 0 "[ . 1 . 2]" 1
210 1 28 ALA MB 1 39 THR H 6.520 . 6.520 4.708 4.370 5.064 . 0 0 "[ . 1 . 2]" 1
211 1 28 ALA MB 1 39 THR HB 4.530 . 4.530 3.743 3.529 3.991 . 0 0 "[ . 1 . 2]" 1
212 1 29 GLY H 1 29 GLY QA 2.670 . 2.670 2.519 2.483 2.524 . 0 0 "[ . 1 . 2]" 1
213 1 29 GLY H 1 30 PRO QD 5.350 . 5.350 4.398 4.383 4.442 . 0 0 "[ . 1 . 2]" 1
214 1 29 GLY H 1 37 THR HB 5.500 . 5.500 4.082 3.987 4.198 . 0 0 "[ . 1 . 2]" 1
215 1 29 GLY QA 1 30 PRO QD 2.220 . 2.220 2.042 1.997 2.080 . 0 0 "[ . 1 . 2]" 1
216 1 29 GLY QA 1 37 THR H 3.470 . 3.470 2.682 2.427 2.776 . 0 0 "[ . 1 . 2]" 1
217 1 29 GLY QA 1 37 THR HB 2.390 . 2.390 2.438 2.397 2.499 0.109 19 0 "[ . 1 . 2]" 1
218 1 30 PRO HA 1 31 TRP H 2.400 . 2.400 2.441 2.385 2.465 0.065 19 0 "[ . 1 . 2]" 1
219 1 30 PRO HA 1 31 TRP HD1 5.500 . 5.500 4.577 4.069 4.805 . 0 0 "[ . 1 . 2]" 1
220 1 30 PRO QB 1 31 TRP H 3.860 . 3.860 2.420 2.357 2.669 . 0 0 "[ . 1 . 2]" 1
221 1 30 PRO QB 1 32 TYR QD 6.800 . 6.800 3.162 2.744 3.240 . 0 0 "[ . 1 . 2]" 1
222 1 30 PRO QB 1 32 TYR QE 5.970 . 5.970 3.003 2.735 3.153 . 0 0 "[ . 1 . 2]" 1
223 1 30 PRO QG 1 32 TYR QE 7.630 . 7.630 2.872 2.694 3.636 . 0 0 "[ . 1 . 2]" 1
224 1 31 TRP H 1 31 TRP QB 2.750 . 2.750 2.479 2.309 2.630 . 0 0 "[ . 1 . 2]" 1
225 1 31 TRP H 1 31 TRP HD1 3.480 . 3.480 2.804 2.528 2.973 . 0 0 "[ . 1 . 2]" 1
226 1 31 TRP H 1 32 TYR H 3.330 . 3.330 2.831 2.759 2.967 . 0 0 "[ . 1 . 2]" 1
227 1 31 TRP HA 1 31 TRP HE1 4.380 . 4.380 2.597 2.328 3.147 . 0 0 "[ . 1 . 2]" 1
228 1 31 TRP QB 1 31 TRP HE1 3.550 . 3.550 2.762 2.564 2.897 . 0 0 "[ . 1 . 2]" 1
229 1 32 TYR H 1 32 TYR QB 3.410 . 3.410 3.192 3.031 3.267 . 0 0 "[ . 1 . 2]" 1
230 1 32 TYR HA 1 32 TYR QB 2.560 . 2.560 2.189 2.172 2.195 . 0 0 "[ . 1 . 2]" 1
231 1 32 TYR QD 1 33 LEU QD 6.410 . 6.410 2.612 2.488 2.949 . 0 0 "[ . 1 . 2]" 1
232 1 32 TYR QD 1 33 LEU HG 5.490 . 5.490 2.099 2.040 2.389 . 0 0 "[ . 1 . 2]" 1
233 1 32 TYR QE 1 33 LEU QD 6.300 . 6.300 2.965 2.579 3.352 . 0 0 "[ . 1 . 2]" 1
234 1 32 TYR QE 1 33 LEU HG 6.110 . 6.110 4.038 3.174 4.422 . 0 0 "[ . 1 . 2]" 1
235 1 33 LEU HA 1 33 LEU QB 2.430 . 2.430 2.369 2.345 2.392 . 0 0 "[ . 1 . 2]" 1
236 1 33 LEU HA 1 33 LEU QD 3.360 . 3.360 2.202 2.177 2.240 . 0 0 "[ . 1 . 2]" 1
237 1 33 LEU HA 1 33 LEU HG 3.450 . 3.450 3.080 2.992 3.166 . 0 0 "[ . 1 . 2]" 1
238 1 33 LEU HA 1 34 GLY H 3.390 . 3.390 2.866 2.740 3.035 . 0 0 "[ . 1 . 2]" 1
239 1 33 LEU QB 1 36 PRO QD 3.420 . 3.420 2.979 2.842 3.297 . 0 0 "[ . 1 . 2]" 1
240 1 34 GLY H 1 34 GLY QA 2.370 . 2.370 2.299 2.282 2.382 0.012 18 0 "[ . 1 . 2]" 1
241 1 34 GLY QA 1 35 HIS H 3.030 . 3.030 2.163 2.104 2.390 . 0 0 "[ . 1 . 2]" 1
242 1 35 HIS H 1 36 PRO QD 2.950 . 2.950 2.993 2.967 3.041 0.091 19 0 "[ . 1 . 2]" 1
243 1 35 HIS HA 1 35 HIS QB 2.430 . 2.430 2.320 2.293 2.351 . 0 0 "[ . 1 . 2]" 1
244 1 35 HIS HA 1 35 HIS HD1 3.550 . 3.550 2.798 2.485 3.196 . 0 0 "[ . 1 . 2]" 1
245 1 36 PRO QB 1 37 THR H 3.480 . 3.480 3.114 2.918 3.196 . 0 0 "[ . 1 . 2]" 1
246 1 36 PRO QD 1 37 THR H 4.320 . 4.320 2.547 2.401 2.701 . 0 0 "[ . 1 . 2]" 1
247 1 37 THR H 1 37 THR HB 2.430 . 2.430 2.434 2.406 2.443 0.013 1 0 "[ . 1 . 2]" 1
248 1 37 THR HA 1 37 THR HG1 3.450 . 3.450 2.368 2.353 2.397 . 0 0 "[ . 1 . 2]" 1
249 1 37 THR HA 1 38 CYS H 2.400 . 2.400 2.159 2.135 2.170 . 0 0 "[ . 1 . 2]" 1
250 1 37 THR HG1 1 38 CYS H 4.750 . 4.750 2.974 2.830 3.065 . 0 0 "[ . 1 . 2]" 1
251 1 37 THR HG1 1 38 CYS HA 5.650 . 5.650 3.973 3.870 4.041 . 0 0 "[ . 1 . 2]" 1
252 1 37 THR HG1 1 39 THR HB 4.420 . 4.420 4.492 4.453 4.555 0.135 19 0 "[ . 1 . 2]" 1
253 1 38 CYS H 1 38 CYS QB 2.390 . 2.390 2.217 2.149 2.282 . 0 0 "[ . 1 . 2]" 1
254 1 38 CYS HA 1 39 THR H 2.400 . 2.400 2.157 2.128 2.209 . 0 0 "[ . 1 . 2]" 1
255 1 38 CYS QB 1 39 THR H 3.810 . 3.810 3.188 3.026 3.322 . 0 0 "[ . 1 . 2]" 1
256 1 39 THR H 1 39 THR HA 2.930 . 2.930 2.968 2.965 2.974 0.044 19 0 "[ . 1 . 2]" 1
257 1 39 THR H 1 39 THR HB 2.800 . 2.800 2.693 2.614 2.791 . 0 0 "[ . 1 . 2]" 1
258 1 39 THR HA 1 40 CYS H 2.400 . 2.400 2.268 2.209 2.310 . 0 0 "[ . 1 . 2]" 1
259 1 39 THR HB 1 40 CYS H 4.110 . 4.110 4.116 4.073 4.144 0.034 8 0 "[ . 1 . 2]" 1
260 1 39 THR HG1 1 40 CYS H 4.290 . 4.290 2.684 2.545 2.798 . 0 0 "[ . 1 . 2]" 1
261 1 39 THR HG1 1 40 CYS HA 5.460 . 5.460 4.268 4.164 4.315 . 0 0 "[ . 1 . 2]" 1
262 1 40 CYS H 1 40 CYS QB 2.560 . 2.560 2.454 2.434 2.469 . 0 0 "[ . 1 . 2]" 1
263 1 40 CYS HA 1 40 CYS QB 2.450 . 2.450 2.340 2.326 2.355 . 0 0 "[ . 1 . 2]" 1
264 1 40 CYS HA 1 41 SER H 2.400 . 2.400 2.220 2.169 2.262 . 0 0 "[ . 1 . 2]" 1
265 1 40 CYS QB 1 41 SER H 2.750 . 2.750 2.602 2.500 2.751 0.001 6 0 "[ . 1 . 2]" 1
266 1 40 CYS QB 1 42 PHE QD 5.100 . 5.100 4.609 4.410 4.724 . 0 0 "[ . 1 . 2]" 1
267 1 40 CYS QB 1 42 PHE QE 6.690 . 6.690 3.741 3.440 3.956 . 0 0 "[ . 1 . 2]" 1
268 1 40 CYS QB 1 42 PHE HZ 5.340 . 5.340 4.379 4.069 4.708 . 0 0 "[ . 1 . 2]" 1
269 1 41 SER H 1 41 SER QB 2.850 . 2.850 2.437 2.369 2.487 . 0 0 "[ . 1 . 2]" 1
270 1 42 PHE H 1 42 PHE QB 2.980 . 2.980 2.553 2.467 2.584 . 0 0 "[ . 1 . 2]" 1
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