NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376827 |
1fv5   |
4644 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fv5
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 315
_Distance_constraint_stats_list.Viol_count 655
_Distance_constraint_stats_list.Viol_total 513.292
_Distance_constraint_stats_list.Viol_max 0.211
_Distance_constraint_stats_list.Viol_rms 0.0186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0392
_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 3 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ARG 0.011 0.006 3 0 "[ . 1 . 2]"
1 9 PHE 0.032 0.012 10 0 "[ . 1 . 2]"
1 10 MET 0.329 0.097 6 0 "[ . 1 . 2]"
1 11 CYS 0.840 0.097 6 0 "[ . 1 . 2]"
1 12 LEU 0.238 0.025 13 0 "[ . 1 . 2]"
1 13 PRO 0.017 0.010 13 0 "[ . 1 . 2]"
1 14 CYS 2.920 0.156 15 0 "[ . 1 . 2]"
1 15 GLY 3.406 0.154 16 0 "[ . 1 . 2]"
1 16 ILE 0.121 0.012 5 0 "[ . 1 . 2]"
1 17 ALA 0.159 0.018 13 0 "[ . 1 . 2]"
1 18 PHE 3.133 0.180 16 0 "[ . 1 . 2]"
1 20 SER 1.389 0.107 6 0 "[ . 1 . 2]"
1 21 PRO 0.272 0.046 10 0 "[ . 1 . 2]"
1 22 SER 0.727 0.058 10 0 "[ . 1 . 2]"
1 23 THR 0.992 0.066 6 0 "[ . 1 . 2]"
1 24 LEU 3.762 0.078 7 0 "[ . 1 . 2]"
1 25 GLU 4.710 0.068 6 0 "[ . 1 . 2]"
1 26 ALA 6.737 0.211 11 0 "[ . 1 . 2]"
1 27 HIS 2.369 0.087 12 0 "[ . 1 . 2]"
1 28 GLN 1.463 0.087 12 0 "[ . 1 . 2]"
1 29 ALA 0.927 0.048 5 0 "[ . 1 . 2]"
1 30 TYR 1.981 0.115 9 0 "[ . 1 . 2]"
1 31 TYR 0.781 0.076 18 0 "[ . 1 . 2]"
1 32 CYS 0.114 0.015 15 0 "[ . 1 . 2]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 HIS 0.001 0.001 10 0 "[ . 1 . 2]"
1 35 ARG 0.018 0.011 4 0 "[ . 1 . 2]"
1 36 ILE 0.001 0.001 16 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 LEU HA 1 4 LEU H 0.000 . 3.360 2.486 2.139 2.679 . 0 0 "[ . 1 . 2]" 1
2 1 4 LEU H 1 4 LEU HA 0.000 . 2.900 2.325 2.271 2.804 . 0 0 "[ . 1 . 2]" 1
3 1 5 LYS HA 1 6 PRO HD2 0.000 . 3.020 2.291 1.974 2.692 . 0 0 "[ . 1 . 2]" 1
4 1 5 LYS HA 1 6 PRO QD 0.000 . 2.760 1.995 1.906 2.141 . 0 0 "[ . 1 . 2]" 1
5 1 5 LYS HA 1 6 PRO HD3 0.000 . 3.020 2.295 1.953 2.597 . 0 0 "[ . 1 . 2]" 1
6 1 6 PRO HA 1 7 ALA H 0.000 . 2.680 2.342 2.148 2.676 . 0 0 "[ . 1 . 2]" 1
7 1 8 ARG HA 1 9 PHE H 0.000 . 2.550 2.363 2.139 2.556 0.006 3 0 "[ . 1 . 2]" 1
8 1 8 ARG HA 1 9 PHE QD 0.000 . 7.620 3.708 2.766 4.275 . 0 0 "[ . 1 . 2]" 1
9 1 8 ARG QD 1 9 PHE QD 0.000 . 8.500 5.870 4.421 6.786 . 0 0 "[ . 1 . 2]" 1
10 1 8 ARG QD 1 17 ALA MB 0.000 . 7.900 7.190 6.354 7.901 0.001 7 0 "[ . 1 . 2]" 1
11 1 9 PHE HA 1 9 PHE QE 0.000 . 5.950 5.546 5.127 5.639 . 0 0 "[ . 1 . 2]" 1
12 1 9 PHE HA 1 24 LEU HB2 0.000 . 6.000 5.183 4.719 5.604 . 0 0 "[ . 1 . 2]" 1
13 1 9 PHE HA 1 24 LEU MD1 0.000 . 4.510 1.938 1.820 2.216 . 0 0 "[ . 1 . 2]" 1
14 1 9 PHE HA 1 24 LEU MD2 0.000 . 4.610 3.106 2.247 3.948 . 0 0 "[ . 1 . 2]" 1
15 1 9 PHE HA 1 24 LEU HG 0.000 . 5.500 4.431 3.704 5.053 . 0 0 "[ . 1 . 2]" 1
16 1 9 PHE QB 1 17 ALA MB 0.000 . 7.900 5.184 4.437 6.228 . 0 0 "[ . 1 . 2]" 1
17 1 9 PHE QB 1 18 PHE H 0.000 . 5.920 4.024 3.504 4.633 . 0 0 "[ . 1 . 2]" 1
18 1 9 PHE QB 1 18 PHE HB2 0.000 . 6.160 3.565 2.612 4.191 . 0 0 "[ . 1 . 2]" 1
19 1 9 PHE QB 1 18 PHE HB3 0.000 . 5.540 4.133 3.064 4.945 . 0 0 "[ . 1 . 2]" 1
20 1 9 PHE QB 1 18 PHE QD 0.000 . 9.000 5.115 4.305 5.712 . 0 0 "[ . 1 . 2]" 1
21 1 9 PHE QB 1 20 SER H 0.000 . 6.540 3.396 2.390 4.535 . 0 0 "[ . 1 . 2]" 1
22 1 9 PHE QB 1 21 PRO HA 0.000 . 6.690 3.376 2.721 4.192 . 0 0 "[ . 1 . 2]" 1
23 1 9 PHE QB 1 24 LEU HB2 0.000 . 5.790 5.101 4.735 5.542 . 0 0 "[ . 1 . 2]" 1
24 1 9 PHE QB 1 24 LEU HB3 0.000 . 5.790 4.836 4.354 5.584 . 0 0 "[ . 1 . 2]" 1
25 1 9 PHE QB 1 24 LEU MD1 0.000 . 5.730 2.007 1.698 2.735 . 0 0 "[ . 1 . 2]" 1
26 1 9 PHE QB 1 24 LEU MD2 0.000 . 7.900 2.291 1.814 2.882 . 0 0 "[ . 1 . 2]" 1
27 1 9 PHE QD 1 21 PRO HA 0.000 . 7.130 4.536 2.688 5.213 . 0 0 "[ . 1 . 2]" 1
28 1 9 PHE QD 1 21 PRO HB2 0.000 . 8.120 5.959 4.556 6.925 . 0 0 "[ . 1 . 2]" 1
29 1 9 PHE QD 1 21 PRO QB 0.000 . 7.840 4.419 3.007 5.428 . 0 0 "[ . 1 . 2]" 1
30 1 9 PHE QD 1 21 PRO HB3 0.000 . 8.120 4.569 3.051 5.831 . 0 0 "[ . 1 . 2]" 1
31 1 9 PHE QD 1 21 PRO HD2 0.000 . 6.540 5.420 3.537 6.540 0.000 19 0 "[ . 1 . 2]" 1
32 1 9 PHE QD 1 21 PRO QD 0.000 . 6.130 3.877 2.075 4.993 . 0 0 "[ . 1 . 2]" 1
33 1 9 PHE QD 1 21 PRO HD3 0.000 . 6.540 3.982 2.089 5.187 . 0 0 "[ . 1 . 2]" 1
34 1 9 PHE QD 1 21 PRO HG2 0.000 . 7.000 5.879 4.366 7.003 0.003 15 0 "[ . 1 . 2]" 1
35 1 9 PHE QD 1 21 PRO QG 0.000 . 6.460 4.521 2.818 5.836 . 0 0 "[ . 1 . 2]" 1
36 1 9 PHE QD 1 21 PRO HG3 0.000 . 7.000 4.727 2.852 6.320 . 0 0 "[ . 1 . 2]" 1
37 1 9 PHE QD 1 24 LEU MD1 0.000 . 8.650 3.567 2.304 4.274 . 0 0 "[ . 1 . 2]" 1
38 1 9 PHE QE 1 18 PHE H 0.000 . 7.620 6.357 4.888 7.606 . 0 0 "[ . 1 . 2]" 1
39 1 9 PHE QE 1 20 SER H 0.000 . 7.620 5.615 4.531 6.772 . 0 0 "[ . 1 . 2]" 1
40 1 9 PHE QE 1 21 PRO HA 0.000 . 7.130 6.483 4.182 7.142 0.012 10 0 "[ . 1 . 2]" 1
41 1 9 PHE QE 1 21 PRO QB 0.000 . 9.000 5.897 3.148 7.155 . 0 0 "[ . 1 . 2]" 1
42 1 9 PHE QE 1 21 PRO HD2 0.000 . 7.620 6.376 4.126 7.580 . 0 0 "[ . 1 . 2]" 1
43 1 9 PHE QE 1 21 PRO QD 0.000 . 7.400 4.796 2.374 5.801 . 0 0 "[ . 1 . 2]" 1
44 1 9 PHE QE 1 21 PRO HD3 0.000 . 7.620 4.968 2.389 6.022 . 0 0 "[ . 1 . 2]" 1
45 1 9 PHE QE 1 21 PRO QG 0.000 . 8.500 5.511 3.364 7.292 . 0 0 "[ . 1 . 2]" 1
46 1 9 PHE QE 1 24 LEU MD1 0.000 . 7.070 5.398 4.405 6.055 . 0 0 "[ . 1 . 2]" 1
47 1 9 PHE QE 1 24 LEU MD2 0.000 . 8.650 5.727 5.212 6.311 . 0 0 "[ . 1 . 2]" 1
48 1 10 MET H 1 10 MET QG 0.000 . 5.040 4.080 3.485 4.310 . 0 0 "[ . 1 . 2]" 1
49 1 10 MET H 1 11 CYS H 0.000 . 3.980 3.989 3.876 4.077 0.097 6 0 "[ . 1 . 2]" 1
50 1 10 MET H 1 24 LEU MD1 0.000 . 4.790 3.221 2.267 4.115 . 0 0 "[ . 1 . 2]" 1
51 1 10 MET HA 1 11 CYS H 0.000 . 2.460 2.145 2.137 2.161 . 0 0 "[ . 1 . 2]" 1
52 1 10 MET HA 1 11 CYS QB 0.000 . 5.390 4.044 3.993 4.092 . 0 0 "[ . 1 . 2]" 1
53 1 10 MET HA 1 17 ALA MB 0.000 . 5.380 3.447 3.018 4.026 . 0 0 "[ . 1 . 2]" 1
54 1 10 MET HA 1 18 PHE H 0.000 . 3.240 2.807 2.000 3.247 0.007 19 0 "[ . 1 . 2]" 1
55 1 10 MET HA 1 18 PHE QD 0.000 . 7.090 4.332 3.159 5.165 . 0 0 "[ . 1 . 2]" 1
56 1 10 MET QB 1 12 LEU H 0.000 . 6.660 4.117 3.806 4.412 . 0 0 "[ . 1 . 2]" 1
57 1 10 MET QB 1 17 ALA MB 0.000 . 6.540 3.203 2.313 4.031 . 0 0 "[ . 1 . 2]" 1
58 1 10 MET QG 1 11 CYS H 0.000 . 5.730 3.104 2.409 4.053 . 0 0 "[ . 1 . 2]" 1
59 1 10 MET QG 1 12 LEU HA 0.000 . 6.380 4.543 3.325 6.325 . 0 0 "[ . 1 . 2]" 1
60 1 10 MET QG 1 17 ALA MB 0.000 . 7.900 2.000 1.713 3.204 . 0 0 "[ . 1 . 2]" 1
61 1 11 CYS H 1 11 CYS HB2 0.000 . 3.400 2.425 2.308 2.600 . 0 0 "[ . 1 . 2]" 1
62 1 11 CYS H 1 11 CYS HB3 0.000 . 3.400 2.839 2.720 2.951 . 0 0 "[ . 1 . 2]" 1
63 1 11 CYS H 1 12 LEU H 0.000 . 4.010 4.020 4.005 4.035 0.025 13 0 "[ . 1 . 2]" 1
64 1 11 CYS H 1 17 ALA HA 0.000 . 3.110 3.097 2.794 3.128 0.018 13 0 "[ . 1 . 2]" 1
65 1 11 CYS H 1 17 ALA MB 0.000 . 6.250 4.403 3.946 4.529 . 0 0 "[ . 1 . 2]" 1
66 1 11 CYS H 1 18 PHE H 0.000 . 3.890 3.790 3.412 3.914 0.024 4 0 "[ . 1 . 2]" 1
67 1 11 CYS H 1 18 PHE QD 0.000 . 7.160 4.001 3.194 4.778 . 0 0 "[ . 1 . 2]" 1
68 1 11 CYS H 1 18 PHE QE 0.000 . 6.970 5.289 4.620 6.006 . 0 0 "[ . 1 . 2]" 1
69 1 11 CYS H 1 24 LEU MD1 0.000 . 6.530 5.391 4.390 6.356 . 0 0 "[ . 1 . 2]" 1
70 1 11 CYS H 1 24 LEU MD2 0.000 . 5.160 4.499 3.672 5.172 0.012 2 0 "[ . 1 . 2]" 1
71 1 11 CYS HA 1 12 LEU H 0.000 . 2.490 2.255 2.211 2.288 . 0 0 "[ . 1 . 2]" 1
72 1 11 CYS HA 1 27 HIS HD2 0.000 . 5.500 5.400 5.102 5.513 0.013 10 0 "[ . 1 . 2]" 1
73 1 11 CYS QB 1 12 LEU H 0.000 . 4.800 3.978 3.948 3.996 . 0 0 "[ . 1 . 2]" 1
74 1 11 CYS QB 1 16 ILE MG 0.000 . 7.910 4.483 4.057 4.995 . 0 0 "[ . 1 . 2]" 1
75 1 11 CYS QB 1 18 PHE QD 0.000 . 9.000 3.772 3.335 4.994 . 0 0 "[ . 1 . 2]" 1
76 1 11 CYS QB 1 18 PHE QE 0.000 . 8.160 4.012 3.451 4.924 . 0 0 "[ . 1 . 2]" 1
77 1 11 CYS QB 1 24 LEU MD2 0.000 . 7.410 4.386 3.787 5.237 . 0 0 "[ . 1 . 2]" 1
78 1 11 CYS QB 1 27 HIS HD2 0.000 . 4.350 3.409 3.092 3.596 . 0 0 "[ . 1 . 2]" 1
79 1 11 CYS HB2 1 12 LEU H 0.000 . 5.220 4.640 4.592 4.669 . 0 0 "[ . 1 . 2]" 1
80 1 11 CYS HB2 1 27 HIS HD2 0.000 . 4.880 3.533 3.207 3.722 . 0 0 "[ . 1 . 2]" 1
81 1 11 CYS HB3 1 12 LEU H 0.000 . 5.220 4.328 4.272 4.356 . 0 0 "[ . 1 . 2]" 1
82 1 11 CYS HB3 1 27 HIS HD2 0.000 . 4.880 4.492 4.041 4.771 . 0 0 "[ . 1 . 2]" 1
83 1 12 LEU H 1 12 LEU HB2 0.000 . 3.240 2.897 2.817 2.948 . 0 0 "[ . 1 . 2]" 1
84 1 12 LEU H 1 12 LEU HB3 0.000 . 3.770 3.548 3.534 3.575 . 0 0 "[ . 1 . 2]" 1
85 1 12 LEU H 1 12 LEU MD1 0.000 . 5.750 2.386 1.931 3.618 . 0 0 "[ . 1 . 2]" 1
86 1 12 LEU H 1 12 LEU MD2 0.000 . 5.190 3.363 2.102 3.676 . 0 0 "[ . 1 . 2]" 1
87 1 12 LEU H 1 12 LEU HG 0.000 . 3.210 2.014 1.851 2.091 . 0 0 "[ . 1 . 2]" 1
88 1 12 LEU H 1 13 PRO HD2 0.000 . 3.170 2.454 2.094 2.965 . 0 0 "[ . 1 . 2]" 1
89 1 12 LEU H 1 13 PRO QD 0.000 . 2.920 2.209 2.008 2.315 . 0 0 "[ . 1 . 2]" 1
90 1 12 LEU H 1 13 PRO HD3 0.000 . 3.170 2.664 2.352 3.180 0.010 13 0 "[ . 1 . 2]" 1
91 1 12 LEU HA 1 12 LEU MD2 0.000 . 4.170 3.177 2.239 3.495 . 0 0 "[ . 1 . 2]" 1
92 1 12 LEU HA 1 12 LEU HG 0.000 . 3.860 2.933 2.767 3.536 . 0 0 "[ . 1 . 2]" 1
93 1 12 LEU HA 1 14 CYS H 0.000 . 4.320 3.836 3.676 4.111 . 0 0 "[ . 1 . 2]" 1
94 1 12 LEU HA 1 17 ALA MB 0.000 . 6.810 6.108 5.583 6.559 . 0 0 "[ . 1 . 2]" 1
95 1 12 LEU HB3 1 13 PRO QD 0.000 . 5.730 3.492 3.396 3.561 . 0 0 "[ . 1 . 2]" 1
96 1 12 LEU HG 1 13 PRO QD 0.000 . 5.230 3.395 2.630 3.662 . 0 0 "[ . 1 . 2]" 1
97 1 13 PRO QD 1 14 CYS H 0.000 . 5.460 3.197 2.824 3.843 . 0 0 "[ . 1 . 2]" 1
98 1 13 PRO QG 1 14 CYS H 0.000 . 5.450 4.034 3.130 4.751 . 0 0 "[ . 1 . 2]" 1
99 1 14 CYS H 1 14 CYS HB2 0.000 . 3.550 2.909 2.391 3.706 0.156 15 0 "[ . 1 . 2]" 1
100 1 14 CYS H 1 14 CYS HB3 0.000 . 3.550 3.408 2.937 3.623 0.073 5 0 "[ . 1 . 2]" 1
101 1 14 CYS H 1 15 GLY H 0.000 . 2.740 1.915 1.868 2.063 . 0 0 "[ . 1 . 2]" 1
102 1 14 CYS H 1 15 GLY HA2 0.000 . 4.450 4.059 3.826 4.155 . 0 0 "[ . 1 . 2]" 1
103 1 14 CYS H 1 15 GLY QA 0.000 . 3.930 3.766 3.542 3.847 . 0 0 "[ . 1 . 2]" 1
104 1 14 CYS H 1 15 GLY HA3 0.000 . 4.450 4.463 4.135 4.543 0.093 14 0 "[ . 1 . 2]" 1
105 1 14 CYS HA 1 15 GLY H 0.000 . 3.520 3.497 3.470 3.548 0.028 16 0 "[ . 1 . 2]" 1
106 1 14 CYS QB 1 15 GLY H 0.000 . 4.020 2.991 2.556 3.549 . 0 0 "[ . 1 . 2]" 1
107 1 14 CYS QB 1 16 ILE HB 0.000 . 5.980 3.885 3.205 4.983 . 0 0 "[ . 1 . 2]" 1
108 1 14 CYS QB 1 16 ILE MD 0.000 . 4.990 2.652 1.998 3.348 . 0 0 "[ . 1 . 2]" 1
109 1 14 CYS QB 1 16 ILE QG 0.000 . 7.410 2.892 2.167 3.604 . 0 0 "[ . 1 . 2]" 1
110 1 14 CYS QB 1 16 ILE MG 0.000 . 6.700 4.727 3.859 5.454 . 0 0 "[ . 1 . 2]" 1
111 1 14 CYS QB 1 27 HIS HE1 0.000 . 6.880 3.732 3.203 4.230 . 0 0 "[ . 1 . 2]" 1
112 1 14 CYS QB 1 32 CYS QB 0.000 . 6.760 5.167 4.405 5.572 . 0 0 "[ . 1 . 2]" 1
113 1 14 CYS HB2 1 15 GLY H 0.000 . 4.200 3.256 2.931 3.942 . 0 0 "[ . 1 . 2]" 1
114 1 14 CYS HB2 1 16 ILE MD 0.000 . 5.480 3.599 2.903 4.734 . 0 0 "[ . 1 . 2]" 1
115 1 14 CYS HB2 1 16 ILE MG 0.000 . 7.030 5.538 5.177 5.944 . 0 0 "[ . 1 . 2]" 1
116 1 14 CYS HB3 1 15 GLY H 0.000 . 4.200 3.570 2.814 4.049 . 0 0 "[ . 1 . 2]" 1
117 1 14 CYS HB3 1 16 ILE MD 0.000 . 5.480 3.013 2.022 4.187 . 0 0 "[ . 1 . 2]" 1
118 1 14 CYS HB3 1 16 ILE MG 0.000 . 7.030 5.271 3.955 6.596 . 0 0 "[ . 1 . 2]" 1
119 1 15 GLY H 1 15 GLY HA2 0.000 . 2.770 2.337 2.294 2.449 . 0 0 "[ . 1 . 2]" 1
120 1 15 GLY H 1 15 GLY QA 0.000 . 2.500 2.240 2.202 2.331 . 0 0 "[ . 1 . 2]" 1
121 1 15 GLY H 1 15 GLY HA3 0.000 . 2.770 2.875 2.838 2.924 0.154 16 0 "[ . 1 . 2]" 1
122 1 16 ILE HA 1 17 ALA H 0.000 . 2.400 2.205 2.141 2.389 . 0 0 "[ . 1 . 2]" 1
123 1 16 ILE HA 1 17 ALA MB 0.000 . 5.760 3.975 3.790 4.105 . 0 0 "[ . 1 . 2]" 1
124 1 16 ILE HB 1 18 PHE QE 0.000 . 7.010 3.511 2.745 4.320 . 0 0 "[ . 1 . 2]" 1
125 1 16 ILE HB 1 18 PHE HZ 0.000 . 5.260 5.129 4.782 5.272 0.012 18 0 "[ . 1 . 2]" 1
126 1 16 ILE MD 1 17 ALA H 0.000 . 6.030 5.276 4.255 5.511 . 0 0 "[ . 1 . 2]" 1
127 1 16 ILE MD 1 18 PHE QE 0.000 . 7.320 3.632 1.938 4.482 . 0 0 "[ . 1 . 2]" 1
128 1 16 ILE MD 1 18 PHE HZ 0.000 . 4.510 4.334 2.760 4.522 0.012 5 0 "[ . 1 . 2]" 1
129 1 16 ILE MD 1 27 HIS HE1 0.000 . 4.640 2.747 2.137 3.369 . 0 0 "[ . 1 . 2]" 1
130 1 16 ILE QG 1 18 PHE QE 0.000 . 7.540 4.991 3.483 5.643 . 0 0 "[ . 1 . 2]" 1
131 1 16 ILE QG 1 18 PHE HZ 0.000 . 6.380 6.133 4.861 6.390 0.010 13 0 "[ . 1 . 2]" 1
132 1 16 ILE MG 1 17 ALA H 0.000 . 4.230 2.850 1.886 3.442 . 0 0 "[ . 1 . 2]" 1
133 1 16 ILE MG 1 18 PHE QD 0.000 . 8.650 3.516 2.426 5.400 . 0 0 "[ . 1 . 2]" 1
134 1 16 ILE MG 1 18 PHE QE 0.000 . 7.290 3.144 1.930 4.513 . 0 0 "[ . 1 . 2]" 1
135 1 16 ILE MG 1 18 PHE HZ 0.000 . 4.640 3.928 3.502 4.645 0.005 16 0 "[ . 1 . 2]" 1
136 1 16 ILE MG 1 27 HIS HE1 0.000 . 6.530 4.773 4.235 5.299 . 0 0 "[ . 1 . 2]" 1
137 1 17 ALA HA 1 18 PHE H 0.000 . 2.460 2.151 2.141 2.163 . 0 0 "[ . 1 . 2]" 1
138 1 17 ALA HA 1 18 PHE QD 0.000 . 6.910 4.128 3.265 4.736 . 0 0 "[ . 1 . 2]" 1
139 1 17 ALA MB 1 18 PHE HA 0.000 . 7.030 4.341 4.288 4.372 . 0 0 "[ . 1 . 2]" 1
140 1 17 ALA MB 1 18 PHE QD 0.000 . 9.150 5.095 4.468 5.457 . 0 0 "[ . 1 . 2]" 1
141 1 18 PHE H 1 18 PHE HB2 0.000 . 3.770 2.171 2.143 2.261 . 0 0 "[ . 1 . 2]" 1
142 1 18 PHE H 1 18 PHE HB3 0.000 . 3.330 3.455 3.427 3.510 0.180 16 0 "[ . 1 . 2]" 1
143 1 18 PHE H 1 24 LEU MD1 0.000 . 6.530 4.950 4.329 5.425 . 0 0 "[ . 1 . 2]" 1
144 1 18 PHE H 1 24 LEU MD2 0.000 . 6.500 3.311 2.941 3.766 . 0 0 "[ . 1 . 2]" 1
145 1 18 PHE HB2 1 20 SER H 0.000 . 3.610 3.618 3.496 3.663 0.053 12 0 "[ . 1 . 2]" 1
146 1 18 PHE HB2 1 23 THR MG 0.000 . 6.720 4.535 3.863 5.419 . 0 0 "[ . 1 . 2]" 1
147 1 18 PHE HB2 1 24 LEU H 0.000 . 5.290 4.657 4.097 5.091 . 0 0 "[ . 1 . 2]" 1
148 1 18 PHE HB2 1 24 LEU HB3 0.000 . 5.910 4.787 4.250 5.032 . 0 0 "[ . 1 . 2]" 1
149 1 18 PHE HB3 1 20 SER H 0.000 . 3.920 2.569 2.288 3.226 . 0 0 "[ . 1 . 2]" 1
150 1 18 PHE HB3 1 24 LEU H 0.000 . 4.850 4.357 3.963 4.652 . 0 0 "[ . 1 . 2]" 1
151 1 18 PHE HB3 1 24 LEU MD1 0.000 . 6.560 4.695 4.010 5.404 . 0 0 "[ . 1 . 2]" 1
152 1 18 PHE QD 1 23 THR HA 0.000 . 7.620 4.919 3.945 5.631 . 0 0 "[ . 1 . 2]" 1
153 1 18 PHE QD 1 23 THR HB 0.000 . 6.480 2.811 1.981 3.696 . 0 0 "[ . 1 . 2]" 1
154 1 18 PHE QD 1 24 LEU HA 0.000 . 6.290 3.657 2.889 4.271 . 0 0 "[ . 1 . 2]" 1
155 1 18 PHE QD 1 24 LEU HB2 0.000 . 7.750 5.824 5.071 6.353 . 0 0 "[ . 1 . 2]" 1
156 1 18 PHE QD 1 24 LEU MD1 0.000 . 8.650 4.799 3.994 5.231 . 0 0 "[ . 1 . 2]" 1
157 1 18 PHE QD 1 24 LEU MD2 0.000 . 6.450 2.646 1.967 3.060 . 0 0 "[ . 1 . 2]" 1
158 1 18 PHE QD 1 27 HIS HE1 0.000 . 7.620 6.092 5.703 6.652 . 0 0 "[ . 1 . 2]" 1
159 1 18 PHE QE 1 23 THR HB 0.000 . 8.120 4.054 2.704 4.873 . 0 0 "[ . 1 . 2]" 1
160 1 18 PHE QE 1 24 LEU MD2 0.000 . 7.780 4.123 3.379 4.663 . 0 0 "[ . 1 . 2]" 1
161 1 18 PHE QE 1 27 HIS H 0.000 . 7.620 4.648 3.020 5.360 . 0 0 "[ . 1 . 2]" 1
162 1 18 PHE HZ 1 27 HIS HB2 0.000 . 5.010 2.745 2.074 3.430 . 0 0 "[ . 1 . 2]" 1
163 1 18 PHE HZ 1 27 HIS QB 0.000 . 4.550 2.715 2.063 3.374 . 0 0 "[ . 1 . 2]" 1
164 1 18 PHE HZ 1 27 HIS HB3 0.000 . 5.010 4.352 3.679 5.017 0.007 17 0 "[ . 1 . 2]" 1
165 1 18 PHE HZ 1 27 HIS HE1 0.000 . 4.940 4.887 4.479 4.950 0.010 10 0 "[ . 1 . 2]" 1
166 1 20 SER H 1 20 SER HA 0.000 . 2.800 2.851 2.839 2.907 0.107 6 0 "[ . 1 . 2]" 1
167 1 20 SER H 1 20 SER HB2 0.000 . 4.050 3.088 2.640 3.802 . 0 0 "[ . 1 . 2]" 1
168 1 20 SER H 1 20 SER QB 0.000 . 3.860 2.845 2.578 3.148 . 0 0 "[ . 1 . 2]" 1
169 1 20 SER H 1 20 SER HB3 0.000 . 4.050 3.570 2.945 4.050 . 0 0 "[ . 1 . 2]" 1
170 1 20 SER H 1 23 THR HB 0.000 . 4.610 3.863 2.863 4.625 0.015 9 0 "[ . 1 . 2]" 1
171 1 20 SER HA 1 21 PRO HD2 0.000 . 3.330 2.509 2.161 2.957 . 0 0 "[ . 1 . 2]" 1
172 1 20 SER HA 1 21 PRO QD 0.000 . 2.830 2.070 1.820 2.377 . 0 0 "[ . 1 . 2]" 1
173 1 20 SER HA 1 21 PRO HD3 0.000 . 3.330 2.252 1.837 2.671 . 0 0 "[ . 1 . 2]" 1
174 1 20 SER HA 1 21 PRO QG 0.000 . 5.710 3.978 3.655 4.277 . 0 0 "[ . 1 . 2]" 1
175 1 20 SER QB 1 21 PRO QD 0.000 . 4.750 2.739 1.956 3.759 . 0 0 "[ . 1 . 2]" 1
176 1 20 SER QB 1 23 THR H 0.000 . 5.450 2.769 2.236 3.854 . 0 0 "[ . 1 . 2]" 1
177 1 20 SER HB2 1 21 PRO HD2 0.000 . 5.700 3.972 2.977 4.869 . 0 0 "[ . 1 . 2]" 1
178 1 20 SER HB2 1 21 PRO HD3 0.000 . 5.700 4.647 4.018 5.071 . 0 0 "[ . 1 . 2]" 1
179 1 20 SER HB3 1 21 PRO HD2 0.000 . 5.700 3.071 1.979 4.990 . 0 0 "[ . 1 . 2]" 1
180 1 20 SER HB3 1 21 PRO HD3 0.000 . 5.700 4.052 3.409 4.974 . 0 0 "[ . 1 . 2]" 1
181 1 21 PRO HA 1 24 LEU HB2 0.000 . 3.710 3.683 3.504 3.756 0.046 10 0 "[ . 1 . 2]" 1
182 1 21 PRO HA 1 24 LEU HB3 0.000 . 4.880 4.636 4.432 4.889 0.009 10 0 "[ . 1 . 2]" 1
183 1 21 PRO HA 1 24 LEU MD1 0.000 . 5.540 2.107 1.921 2.593 . 0 0 "[ . 1 . 2]" 1
184 1 21 PRO HA 1 24 LEU HG 0.000 . 5.500 2.068 1.904 2.546 . 0 0 "[ . 1 . 2]" 1
185 1 22 SER HA 1 25 GLU H 0.000 . 3.390 3.372 3.309 3.406 0.016 8 0 "[ . 1 . 2]" 1
186 1 22 SER HA 1 25 GLU HB2 0.000 . 3.550 2.991 2.655 3.152 . 0 0 "[ . 1 . 2]" 1
187 1 22 SER HA 1 25 GLU HB3 0.000 . 3.550 3.583 3.566 3.608 0.058 10 0 "[ . 1 . 2]" 1
188 1 22 SER HA 1 25 GLU QG 0.000 . 5.950 4.639 4.297 5.012 . 0 0 "[ . 1 . 2]" 1
189 1 22 SER QB 1 24 LEU H 0.000 . 5.260 4.643 4.197 5.159 . 0 0 "[ . 1 . 2]" 1
190 1 22 SER QB 1 25 GLU H 0.000 . 5.360 4.858 4.730 4.985 . 0 0 "[ . 1 . 2]" 1
191 1 23 THR HA 1 23 THR MG 0.000 . 3.680 2.307 2.144 2.550 . 0 0 "[ . 1 . 2]" 1
192 1 23 THR HA 1 25 GLU H 0.000 . 4.260 4.308 4.280 4.326 0.066 6 0 "[ . 1 . 2]" 1
193 1 23 THR HB 1 24 LEU H 0.000 . 4.170 2.948 2.618 3.927 . 0 0 "[ . 1 . 2]" 1
194 1 24 LEU H 1 24 LEU HB2 0.000 . 3.180 2.863 2.818 2.892 . 0 0 "[ . 1 . 2]" 1
195 1 24 LEU H 1 24 LEU HB3 0.000 . 3.460 3.530 3.521 3.538 0.078 7 0 "[ . 1 . 2]" 1
196 1 24 LEU H 1 24 LEU MD1 0.000 . 5.500 3.573 3.515 3.621 . 0 0 "[ . 1 . 2]" 1
197 1 24 LEU H 1 24 LEU MD2 0.000 . 5.780 2.319 2.065 2.559 . 0 0 "[ . 1 . 2]" 1
198 1 24 LEU H 1 24 LEU HG 0.000 . 3.020 1.888 1.814 1.980 . 0 0 "[ . 1 . 2]" 1
199 1 24 LEU H 1 25 GLU H 0.000 . 2.860 2.640 2.581 2.696 . 0 0 "[ . 1 . 2]" 1
200 1 24 LEU HA 1 24 LEU MD2 0.000 . 3.890 2.312 2.129 2.395 . 0 0 "[ . 1 . 2]" 1
201 1 24 LEU HA 1 25 GLU H 0.000 . 3.580 3.515 3.510 3.520 . 0 0 "[ . 1 . 2]" 1
202 1 24 LEU HA 1 26 ALA H 0.000 . 3.980 4.031 4.009 4.057 0.077 11 0 "[ . 1 . 2]" 1
203 1 24 LEU HB2 1 25 GLU H 0.000 . 3.400 2.493 2.471 2.511 . 0 0 "[ . 1 . 2]" 1
204 1 24 LEU HB3 1 25 GLU H 0.000 . 3.800 3.823 3.811 3.840 0.040 6 0 "[ . 1 . 2]" 1
205 1 24 LEU MD1 1 25 GLU H 0.000 . 5.540 4.298 4.173 4.383 . 0 0 "[ . 1 . 2]" 1
206 1 24 LEU MD2 1 25 GLU H 0.000 . 6.530 4.245 4.133 4.371 . 0 0 "[ . 1 . 2]" 1
207 1 24 LEU HG 1 25 GLU H 0.000 . 3.550 3.580 3.558 3.598 0.048 18 0 "[ . 1 . 2]" 1
208 1 25 GLU H 1 25 GLU HG2 0.000 . 4.790 4.350 4.078 4.656 . 0 0 "[ . 1 . 2]" 1
209 1 25 GLU H 1 25 GLU QG 0.000 . 4.230 3.778 3.712 3.895 . 0 0 "[ . 1 . 2]" 1
210 1 25 GLU H 1 25 GLU HG3 0.000 . 4.790 4.176 4.006 4.480 . 0 0 "[ . 1 . 2]" 1
211 1 25 GLU H 1 26 ALA H 0.000 . 2.800 2.609 2.522 2.796 . 0 0 "[ . 1 . 2]" 1
212 1 25 GLU HA 1 26 ALA H 0.000 . 3.420 3.466 3.457 3.488 0.068 6 0 "[ . 1 . 2]" 1
213 1 25 GLU HA 1 27 HIS H 0.000 . 4.200 4.218 4.208 4.225 0.025 9 0 "[ . 1 . 2]" 1
214 1 25 GLU HA 1 28 GLN H 0.000 . 3.730 3.488 3.328 3.600 . 0 0 "[ . 1 . 2]" 1
215 1 25 GLU HA 1 28 GLN HB2 0.000 . 3.490 2.808 2.597 2.943 . 0 0 "[ . 1 . 2]" 1
216 1 25 GLU HA 1 28 GLN HB3 0.000 . 3.520 3.534 3.526 3.540 0.020 10 0 "[ . 1 . 2]" 1
217 1 25 GLU HA 1 28 GLN HG2 0.000 . 5.500 5.516 5.504 5.526 0.026 19 0 "[ . 1 . 2]" 1
218 1 25 GLU HA 1 28 GLN HG3 0.000 . 5.500 4.662 4.553 4.743 . 0 0 "[ . 1 . 2]" 1
219 1 25 GLU HA 1 29 ALA H 0.000 . 4.070 4.043 3.698 4.077 0.007 19 0 "[ . 1 . 2]" 1
220 1 25 GLU QG 1 26 ALA H 0.000 . 6.380 4.423 4.272 4.648 . 0 0 "[ . 1 . 2]" 1
221 1 26 ALA H 1 26 ALA HA 0.000 . 2.620 2.822 2.796 2.831 0.211 11 0 "[ . 1 . 2]" 1
222 1 26 ALA H 1 27 HIS QB 0.000 . 5.550 4.158 4.092 4.287 . 0 0 "[ . 1 . 2]" 1
223 1 26 ALA H 1 28 GLN H 0.000 . 4.660 4.053 3.961 4.176 . 0 0 "[ . 1 . 2]" 1
224 1 26 ALA H 1 29 ALA MB 0.000 . 7.030 4.214 4.121 4.431 . 0 0 "[ . 1 . 2]" 1
225 1 26 ALA HA 1 29 ALA H 0.000 . 3.450 3.482 3.462 3.498 0.048 5 0 "[ . 1 . 2]" 1
226 1 26 ALA HA 1 29 ALA MB 0.000 . 5.010 2.238 2.150 2.612 . 0 0 "[ . 1 . 2]" 1
227 1 26 ALA HA 1 30 TYR QD 0.000 . 6.370 5.418 3.856 5.755 . 0 0 "[ . 1 . 2]" 1
228 1 26 ALA HA 1 30 TYR QE 0.000 . 7.260 7.123 5.696 7.275 0.015 9 0 "[ . 1 . 2]" 1
229 1 26 ALA MB 1 27 HIS QB 0.000 . 7.910 3.838 3.759 3.920 . 0 0 "[ . 1 . 2]" 1
230 1 26 ALA MB 1 29 ALA MB 0.000 . 8.060 3.579 3.512 4.027 . 0 0 "[ . 1 . 2]" 1
231 1 26 ALA MB 1 30 TYR QD 0.000 . 7.960 5.924 4.322 6.256 . 0 0 "[ . 1 . 2]" 1
232 1 26 ALA MB 1 30 TYR QE 0.000 . 8.790 7.423 5.649 7.701 . 0 0 "[ . 1 . 2]" 1
233 1 26 ALA MB 1 31 TYR QD 0.000 . 9.170 4.713 3.771 5.330 . 0 0 "[ . 1 . 2]" 1
234 1 26 ALA MB 1 31 TYR QE 0.000 . 8.630 5.312 3.413 6.346 . 0 0 "[ . 1 . 2]" 1
235 1 27 HIS H 1 27 HIS HB2 0.000 . 3.210 2.705 2.606 2.785 . 0 0 "[ . 1 . 2]" 1
236 1 27 HIS H 1 27 HIS QB 0.000 . 3.030 2.215 2.175 2.252 . 0 0 "[ . 1 . 2]" 1
237 1 27 HIS H 1 27 HIS HB3 0.000 . 3.210 2.356 2.270 2.457 . 0 0 "[ . 1 . 2]" 1
238 1 27 HIS H 1 28 GLN H 0.000 . 3.080 2.522 2.484 2.584 . 0 0 "[ . 1 . 2]" 1
239 1 27 HIS H 1 29 ALA H 0.000 . 4.320 3.536 3.489 3.733 . 0 0 "[ . 1 . 2]" 1
240 1 27 HIS HA 1 30 TYR H 0.000 . 3.830 3.844 3.662 3.882 0.052 14 0 "[ . 1 . 2]" 1
241 1 27 HIS HA 1 31 TYR H 0.000 . 3.140 3.158 2.972 3.216 0.076 18 0 "[ . 1 . 2]" 1
242 1 27 HIS HA 1 31 TYR HB2 0.000 . 3.400 1.857 1.662 2.795 . 0 0 "[ . 1 . 2]" 1
243 1 27 HIS HA 1 31 TYR HB3 0.000 . 4.330 2.828 2.099 4.339 0.009 12 0 "[ . 1 . 2]" 1
244 1 27 HIS HA 1 31 TYR QD 0.000 . 5.780 3.111 1.995 3.749 . 0 0 "[ . 1 . 2]" 1
245 1 27 HIS HA 1 31 TYR QE 0.000 . 7.630 4.869 3.445 5.530 . 0 0 "[ . 1 . 2]" 1
246 1 27 HIS QB 1 28 GLN H 0.000 . 3.520 2.356 2.326 2.414 . 0 0 "[ . 1 . 2]" 1
247 1 27 HIS HB2 1 28 GLN H 0.000 . 3.740 3.777 3.758 3.827 0.087 12 0 "[ . 1 . 2]" 1
248 1 27 HIS HB3 1 28 GLN H 0.000 . 3.740 2.380 2.348 2.441 . 0 0 "[ . 1 . 2]" 1
249 1 27 HIS HD2 1 28 GLN H 0.000 . 4.630 3.465 3.186 3.766 . 0 0 "[ . 1 . 2]" 1
250 1 27 HIS HD2 1 28 GLN HA 0.000 . 4.040 3.499 3.289 3.810 . 0 0 "[ . 1 . 2]" 1
251 1 27 HIS HD2 1 28 GLN HB2 0.000 . 6.000 4.240 3.934 4.599 . 0 0 "[ . 1 . 2]" 1
252 1 27 HIS HD2 1 28 GLN QG 0.000 . 4.550 3.222 3.024 3.564 . 0 0 "[ . 1 . 2]" 1
253 1 27 HIS HD2 1 32 CYS H 0.000 . 5.500 4.132 3.926 4.396 . 0 0 "[ . 1 . 2]" 1
254 1 27 HIS HD2 1 32 CYS HB2 0.000 . 6.000 2.804 2.469 3.247 . 0 0 "[ . 1 . 2]" 1
255 1 27 HIS HD2 1 32 CYS QB 0.000 . 5.830 2.772 2.449 3.203 . 0 0 "[ . 1 . 2]" 1
256 1 27 HIS HD2 1 32 CYS HB3 0.000 . 6.000 4.377 4.073 4.897 . 0 0 "[ . 1 . 2]" 1
257 1 27 HIS HE1 1 31 TYR HB2 0.000 . 6.000 4.611 3.248 5.451 . 0 0 "[ . 1 . 2]" 1
258 1 27 HIS HE1 1 32 CYS QB 0.000 . 6.880 4.207 3.949 4.578 . 0 0 "[ . 1 . 2]" 1
259 1 28 GLN H 1 28 GLN HB2 0.000 . 3.460 2.059 2.041 2.073 . 0 0 "[ . 1 . 2]" 1
260 1 28 GLN H 1 28 GLN HB3 0.000 . 3.670 3.301 3.245 3.365 . 0 0 "[ . 1 . 2]" 1
261 1 28 GLN H 1 28 GLN HG2 0.000 . 4.040 3.709 3.568 4.055 0.015 9 0 "[ . 1 . 2]" 1
262 1 28 GLN H 1 28 GLN QG 0.000 . 3.600 3.311 3.157 3.405 . 0 0 "[ . 1 . 2]" 1
263 1 28 GLN H 1 28 GLN HG3 0.000 . 4.040 3.815 3.292 4.055 0.015 13 0 "[ . 1 . 2]" 1
264 1 28 GLN H 1 29 ALA H 0.000 . 3.140 2.579 2.510 2.633 . 0 0 "[ . 1 . 2]" 1
265 1 28 GLN HA 1 28 GLN HB3 0.000 . 3.050 2.824 2.785 2.855 . 0 0 "[ . 1 . 2]" 1
266 1 28 GLN HA 1 28 GLN HG2 0.000 . 3.980 2.162 2.032 2.236 . 0 0 "[ . 1 . 2]" 1
267 1 28 GLN HA 1 28 GLN QG 0.000 . 3.490 2.133 2.013 2.213 . 0 0 "[ . 1 . 2]" 1
268 1 28 GLN HA 1 28 GLN HG3 0.000 . 3.980 3.350 2.822 3.532 . 0 0 "[ . 1 . 2]" 1
269 1 28 GLN HA 1 32 CYS QB 0.000 . 4.770 2.397 1.939 3.029 . 0 0 "[ . 1 . 2]" 1
270 1 28 GLN HB2 1 29 ALA H 0.000 . 3.710 3.497 3.284 3.595 . 0 0 "[ . 1 . 2]" 1
271 1 28 GLN QG 1 29 ALA H 0.000 . 6.380 4.662 4.578 4.732 . 0 0 "[ . 1 . 2]" 1
272 1 29 ALA H 1 30 TYR H 0.000 . 2.900 2.800 2.533 2.911 0.011 9 0 "[ . 1 . 2]" 1
273 1 29 ALA H 1 31 TYR H 0.000 . 4.320 3.611 3.480 4.115 . 0 0 "[ . 1 . 2]" 1
274 1 29 ALA HA 1 30 TYR H 0.000 . 3.580 3.575 3.235 3.596 0.016 14 0 "[ . 1 . 2]" 1
275 1 29 ALA MB 1 30 TYR QD 0.000 . 9.170 2.298 1.989 3.161 . 0 0 "[ . 1 . 2]" 1
276 1 29 ALA MB 1 30 TYR QE 0.000 . 8.540 3.780 3.582 4.400 . 0 0 "[ . 1 . 2]" 1
277 1 30 TYR H 1 30 TYR HB2 0.000 . 3.550 2.669 2.533 2.821 . 0 0 "[ . 1 . 2]" 1
278 1 30 TYR H 1 30 TYR HB3 0.000 . 3.670 3.722 3.636 3.785 0.115 9 0 "[ . 1 . 2]" 1
279 1 30 TYR HA 1 31 TYR H 0.000 . 3.640 3.215 3.084 3.530 . 0 0 "[ . 1 . 2]" 1
280 1 30 TYR HB2 1 31 TYR QD 0.000 . 7.950 4.418 2.873 5.188 . 0 0 "[ . 1 . 2]" 1
281 1 30 TYR HB2 1 31 TYR QE 0.000 . 6.950 5.892 3.545 6.963 0.013 2 0 "[ . 1 . 2]" 1
282 1 30 TYR HB3 1 31 TYR H 0.000 . 4.360 4.155 3.209 4.308 . 0 0 "[ . 1 . 2]" 1
283 1 30 TYR HB3 1 31 TYR QD 0.000 . 8.140 4.767 2.690 5.620 . 0 0 "[ . 1 . 2]" 1
284 1 30 TYR HB3 1 31 TYR QE 0.000 . 8.130 6.112 3.170 7.110 . 0 0 "[ . 1 . 2]" 1
285 1 31 TYR H 1 31 TYR HB2 0.000 . 3.670 2.366 2.224 2.517 . 0 0 "[ . 1 . 2]" 1
286 1 31 TYR H 1 31 TYR HB3 0.000 . 3.950 3.266 3.013 3.671 . 0 0 "[ . 1 . 2]" 1
287 1 31 TYR HA 1 32 CYS H 0.000 . 3.550 3.547 3.483 3.565 0.015 15 0 "[ . 1 . 2]" 1
288 1 31 TYR HB2 1 32 CYS H 0.000 . 4.080 2.970 1.951 3.649 . 0 0 "[ . 1 . 2]" 1
289 1 31 TYR HB3 1 32 CYS H 0.000 . 4.540 2.711 1.982 3.500 . 0 0 "[ . 1 . 2]" 1
290 1 32 CYS H 1 32 CYS QB 0.000 . 3.730 2.145 2.054 2.249 . 0 0 "[ . 1 . 2]" 1
291 1 32 CYS QB 1 35 ARG QB 0.000 . 6.700 5.058 3.230 6.705 0.005 12 0 "[ . 1 . 2]" 1
292 1 32 CYS QB 1 35 ARG QD 0.000 . 7.760 5.411 3.037 7.551 . 0 0 "[ . 1 . 2]" 1
293 1 33 SER HA 1 34 HIS H 0.000 . 3.520 2.628 2.137 3.517 . 0 0 "[ . 1 . 2]" 1
294 1 34 HIS H 1 34 HIS HB2 0.000 . 3.950 2.486 2.180 2.862 . 0 0 "[ . 1 . 2]" 1
295 1 34 HIS H 1 34 HIS QB 0.000 . 3.710 2.446 2.159 2.791 . 0 0 "[ . 1 . 2]" 1
296 1 34 HIS H 1 34 HIS HB3 0.000 . 3.950 3.656 3.470 3.874 . 0 0 "[ . 1 . 2]" 1
297 1 34 HIS H 1 35 ARG H 0.000 . 3.950 3.781 3.299 3.951 0.001 10 0 "[ . 1 . 2]" 1
298 1 34 HIS HA 1 35 ARG H 0.000 . 3.520 2.350 2.155 2.590 . 0 0 "[ . 1 . 2]" 1
299 1 34 HIS QB 1 35 ARG H 0.000 . 4.430 3.826 3.541 3.913 . 0 0 "[ . 1 . 2]" 1
300 1 34 HIS HB2 1 35 ARG H 0.000 . 4.640 4.499 4.401 4.615 . 0 0 "[ . 1 . 2]" 1
301 1 34 HIS HB3 1 35 ARG H 0.000 . 4.640 4.151 3.710 4.383 . 0 0 "[ . 1 . 2]" 1
302 1 35 ARG H 1 35 ARG HB2 0.000 . 3.920 2.469 2.097 3.279 . 0 0 "[ . 1 . 2]" 1
303 1 35 ARG H 1 35 ARG QB 0.000 . 3.760 2.266 2.077 2.579 . 0 0 "[ . 1 . 2]" 1
304 1 35 ARG H 1 35 ARG HB3 0.000 . 3.920 3.007 2.394 3.625 . 0 0 "[ . 1 . 2]" 1
305 1 35 ARG H 1 35 ARG HG2 0.000 . 4.630 4.008 1.990 4.608 . 0 0 "[ . 1 . 2]" 1
306 1 35 ARG H 1 35 ARG QG 0.000 . 4.260 3.464 1.979 4.042 . 0 0 "[ . 1 . 2]" 1
307 1 35 ARG H 1 35 ARG HG3 0.000 . 4.630 3.918 2.320 4.641 0.011 4 0 "[ . 1 . 2]" 1
308 1 35 ARG HA 1 35 ARG HG2 0.000 . 3.920 2.762 2.119 3.862 . 0 0 "[ . 1 . 2]" 1
309 1 35 ARG HA 1 35 ARG QG 0.000 . 3.750 2.383 2.098 3.037 . 0 0 "[ . 1 . 2]" 1
310 1 35 ARG HA 1 35 ARG HG3 0.000 . 3.920 2.954 2.429 3.831 . 0 0 "[ . 1 . 2]" 1
311 1 35 ARG HA 1 36 ILE H 0.000 . 2.590 2.261 2.146 2.591 0.001 16 0 "[ . 1 . 2]" 1
312 1 35 ARG QG 1 36 ILE H 0.000 . 6.160 3.113 2.161 4.554 . 0 0 "[ . 1 . 2]" 1
313 1 36 ILE H 1 36 ILE HG12 0.000 . 4.940 4.631 4.460 4.909 . 0 0 "[ . 1 . 2]" 1
314 1 36 ILE H 1 36 ILE QG 0.000 . 4.790 4.083 3.985 4.165 . 0 0 "[ . 1 . 2]" 1
315 1 36 ILE H 1 36 ILE HG13 0.000 . 4.940 4.548 4.409 4.724 . 0 0 "[ . 1 . 2]" 1
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