NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376284 |
1fh3   |
4853 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fh3
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 523
_Distance_constraint_stats_list.Viol_count 941
_Distance_constraint_stats_list.Viol_total 2484.342
_Distance_constraint_stats_list.Viol_max 0.596
_Distance_constraint_stats_list.Viol_rms 0.0166
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0629
_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 VAL 2.453 0.124 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 2 ARG 3.202 0.158 1 0 "[ . 1 . 2 . 3 . 4 ]"
1 3 ASP 0.835 0.055 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 5 TYR 1.707 0.135 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 ILE 1.597 0.209 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 ALA 3.245 0.159 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 GLN 5.325 0.159 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 GLU 2.789 0.142 12 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 ASN 8.288 0.596 21 1 "[ . 1 . 2+ . 3 . 4 ]"
1 12 CYS 12.018 0.255 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 VAL 1.894 0.162 36 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 TYR 1.822 0.189 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 HIS 1.852 0.189 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 CYS 0.030 0.030 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 PHE 4.077 0.156 7 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 PRO 0.373 0.105 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 SER 0.196 0.105 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 SER 0.132 0.115 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 ASP 0.132 0.115 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 THR 4.341 0.197 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 LEU 2.980 0.090 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 CYS 1.156 0.077 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 LYS 4.361 0.197 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 GLU 1.225 0.090 33 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 LYS 0.083 0.026 17 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 GLY 0.020 0.020 3 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 HIS 0.042 0.027 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 37 CYS 0.150 0.064 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 GLY 0.108 0.057 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 39 PHE 0.311 0.130 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 40 LYS 0.906 0.275 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 41 VAL 4.154 0.275 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 42 GLY 1.346 0.183 42 0 "[ . 1 . 2 . 3 . 4 ]"
1 43 HIS 1.617 0.095 21 0 "[ . 1 . 2 . 3 . 4 ]"
1 44 GLY 0.238 0.054 41 0 "[ . 1 . 2 . 3 . 4 ]"
1 45 LEU 0.517 0.086 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 46 ALA 0.226 0.130 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 47 CYS 0.018 0.012 26 0 "[ . 1 . 2 . 3 . 4 ]"
1 48 TRP 0.758 0.055 31 0 "[ . 1 . 2 . 3 . 4 ]"
1 49 CYS 0.835 0.077 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 50 ASN 0.120 0.041 39 0 "[ . 1 . 2 . 3 . 4 ]"
1 51 ALA 0.556 0.182 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 52 LEU 1.316 0.182 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 53 PRO 0.612 0.109 2 0 "[ . 1 . 2 . 3 . 4 ]"
1 54 ASP 2.453 0.124 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 55 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 56 VAL 0.225 0.107 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 57 GLY 3.858 0.158 1 0 "[ . 1 . 2 . 3 . 4 ]"
1 58 ILE 5.374 0.209 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 59 ILE 3.013 0.147 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 60 VAL 0.263 0.070 26 0 "[ . 1 . 2 . 3 . 4 ]"
1 61 GLU 3.312 0.157 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 62 GLY 0.007 0.007 21 0 "[ . 1 . 2 . 3 . 4 ]"
1 63 GLU 2.066 0.596 21 1 "[ . 1 . 2+ . 3 . 4 ]"
1 64 LYS 4.183 0.278 11 0 "[ . 1 . 2 . 3 . 4 ]"
1 65 CYS 2.368 0.278 11 0 "[ . 1 . 2 . 3 . 4 ]"
1 66 HIS 2.143 0.156 35 0 "[ . 1 . 2 . 3 . 4 ]"
1 67 SER 1.051 0.156 35 0 "[ . 1 . 2 . 3 . 4 ]"
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 VAL HA 1 1 VAL MG1 2.400 . 4.300 2.336 2.195 2.397 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 1 VAL HA 1 1 VAL MG2 2.900 . 6.000 3.287 3.269 3.310 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 1 VAL HA 1 1 VAL HB 2.400 . 3.300 2.517 2.477 2.575 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 1 VAL HA 1 2 ARG H 2.100 . 3.000 2.568 2.429 2.944 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 1 VAL HB 1 2 ARG H 2.400 . 3.600 2.269 1.976 2.475 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 1 VAL MG1 1 2 ARG H 2.400 . 4.600 3.635 3.287 3.789 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 1 VAL MG2 1 2 ARG H 2.900 . 6.000 3.360 2.779 3.663 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 1 VAL MG1 1 2 ARG HD3 3.500 . 7.000 5.456 4.599 5.751 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 1 VAL MG1 1 2 ARG HD2 3.500 . 7.000 5.334 4.845 5.800 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 1 VAL HA 1 54 ASP H 2.400 . 3.600 3.655 3.499 3.724 0.124 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 1 VAL HB 1 51 ALA HA 2.400 . 3.300 2.363 2.023 2.663 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 1 VAL MG1 1 51 ALA HA 2.400 . 4.300 3.282 2.783 3.539 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 1 VAL MG1 1 51 ALA MB 2.400 . 5.300 2.680 2.033 3.151 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 1 VAL MG1 1 52 LEU H 3.500 . 7.300 3.992 2.946 4.505 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 1 VAL MG2 1 52 LEU H 3.500 . 7.300 4.024 3.657 4.839 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 1 VAL MG1 1 53 PRO HA 3.500 . 7.300 2.196 1.975 2.659 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 1 VAL MG2 1 53 PRO HA 3.500 . 7.300 4.743 4.568 5.133 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 1 VAL MG2 1 51 ALA HA 2.400 . 4.300 2.540 2.174 3.169 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 1 VAL MG2 1 51 ALA MB 2.100 . 4.700 2.731 2.299 2.907 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
20 1 1 VAL MG1 1 54 ASP H 2.900 . 6.300 4.120 3.605 4.629 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
21 1 2 ARG H 1 2 ARG QB 2.400 . 4.600 2.935 2.504 3.388 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
22 1 2 ARG H 1 2 ARG QG 2.400 . 4.600 3.093 1.987 3.650 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
23 1 2 ARG HA 1 2 ARG QB 2.400 . 4.300 2.279 2.177 2.402 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
24 1 2 ARG HA 1 2 ARG QG 2.400 . 4.300 3.096 2.449 3.608 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
25 1 2 ARG HA 1 3 ASP H 2.100 . 3.000 2.609 2.399 2.926 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
26 1 2 ARG QB 1 3 ASP H 2.400 . 4.600 2.347 2.044 2.834 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
27 1 2 ARG QG 1 3 ASP H 2.900 . 6.300 3.621 2.624 4.375 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
28 1 2 ARG H 1 52 LEU H 2.400 . 3.600 2.703 2.326 3.183 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
29 1 2 ARG H 1 51 ALA HA 2.900 . 5.300 3.697 3.046 4.153 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
30 1 2 ARG H 1 51 ALA MB 3.500 . 7.300 4.969 4.182 5.367 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
31 1 2 ARG HA 1 51 ALA HA 3.500 . 6.000 5.250 4.505 5.662 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
32 1 2 ARG HD3 1 54 ASP HA 3.500 . 6.000 3.573 2.792 4.423 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
33 1 2 ARG HD2 1 54 ASP HA 3.500 . 6.000 2.630 2.019 3.751 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
34 1 2 ARG QG 1 54 ASP HA 3.500 . 7.000 4.453 2.760 5.393 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
35 1 2 ARG HE 1 57 GLY HA3 2.900 . 5.300 5.130 4.875 5.275 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
36 1 2 ARG HE 1 57 GLY HA2 2.400 . 3.300 3.371 3.135 3.458 0.158 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
37 1 2 ARG HE 1 58 ILE MD 2.400 . 4.300 3.291 2.538 3.505 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
38 1 2 ARG QH1 1 58 ILE MD 3.500 . 8.000 4.435 2.424 5.158 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
39 1 2 ARG QD 1 58 ILE MG 3.500 . 8.000 3.760 3.030 5.132 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
40 1 3 ASP H 1 3 ASP HB2 2.400 . 3.600 2.836 2.732 2.964 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
41 1 3 ASP H 1 3 ASP HB3 2.900 . 5.300 3.847 3.777 3.911 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
42 1 3 ASP HA 1 3 ASP HB2 2.900 . 5.000 3.114 3.096 3.125 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
43 1 3 ASP HA 1 3 ASP HB3 2.400 . 3.300 2.481 2.437 2.552 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
44 1 3 ASP H 1 4 GLY H 3.500 . 6.300 4.087 3.975 4.314 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
45 1 3 ASP HA 1 4 GLY H 2.100 . 3.000 2.460 2.338 2.570 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
46 1 3 ASP HB3 1 4 GLY H 3.500 . 6.300 3.304 2.950 3.599 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
47 1 3 ASP HB2 1 4 GLY H 2.900 . 5.300 4.050 3.841 4.336 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
48 1 3 ASP HA 1 50 ASN HA 2.400 . 3.300 2.659 2.296 3.341 0.041 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
49 1 3 ASP HA 1 51 ALA H 2.900 . 5.300 2.862 2.373 3.538 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
50 1 3 ASP HA 1 51 ALA HA 3.500 . 6.000 4.309 3.140 4.853 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
51 1 3 ASP HA 1 52 LEU H 3.500 . 6.300 3.661 3.258 4.508 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
52 1 3 ASP HB3 1 50 ASN HA 2.900 . 5.000 2.824 2.426 3.310 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
53 1 3 ASP HB3 1 48 TRP HZ2 2.400 . 3.300 2.532 2.123 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
54 1 3 ASP HB2 1 50 ASN HA 2.900 . 5.000 4.387 4.131 4.898 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
55 1 3 ASP HB2 1 48 TRP HZ2 2.400 . 3.300 3.258 2.890 3.355 0.055 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
56 1 3 ASP HB3 1 50 ASN HD22 2.900 . 5.300 3.701 3.088 4.336 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
57 1 3 ASP HB2 1 50 ASN HD22 2.900 . 5.300 4.745 4.291 5.339 0.039 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
58 1 4 GLY QA 1 5 TYR H 2.100 . 4.000 2.341 2.247 2.382 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
59 1 4 GLY H 1 49 CYS H 2.400 . 3.600 3.049 2.799 3.289 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
60 1 4 GLY H 1 50 ASN HA 2.900 . 5.300 3.823 3.441 4.240 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
61 1 4 GLY QA 1 48 TRP HZ3 2.900 . 6.000 3.501 2.967 4.203 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
62 1 4 GLY QA 1 58 ILE MD 2.900 . 7.000 2.135 1.950 3.034 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
63 1 4 GLY QA 1 58 ILE MG 2.900 . 7.000 3.482 2.419 4.362 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
64 1 5 TYR H 1 5 TYR HB2 2.400 . 3.600 2.309 2.193 2.442 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
65 1 5 TYR H 1 5 TYR HB3 2.900 . 5.300 3.567 3.475 3.637 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
66 1 5 TYR HA 1 5 TYR HB2 2.900 . 5.000 3.079 3.046 3.096 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
67 1 5 TYR HA 1 5 TYR HB3 2.400 . 3.300 2.649 2.528 2.776 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
68 1 5 TYR HA 1 5 TYR QD 2.100 . 5.000 2.823 2.359 3.131 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
69 1 5 TYR HA 1 6 ILE H 2.100 . 3.000 2.342 2.275 2.422 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
70 1 5 TYR H 1 48 TRP HE3 3.500 . 6.300 4.172 3.829 4.819 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
71 1 5 TYR H 1 48 TRP HZ3 3.500 . 6.300 3.937 3.547 4.504 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
72 1 5 TYR H 1 58 ILE HB 3.500 . 6.300 4.071 3.390 4.555 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
73 1 5 TYR H 1 58 ILE MG 3.500 . 7.300 4.657 3.791 5.231 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
74 1 5 TYR H 1 58 ILE MD 2.400 . 4.600 3.327 2.751 3.620 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
75 1 5 TYR HA 1 48 TRP HA 2.400 . 3.300 1.992 1.926 2.162 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
76 1 5 TYR HA 1 48 TRP HE3 3.500 . 6.000 2.948 2.588 3.511 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
77 1 5 TYR HA 1 49 CYS H 2.400 . 3.600 3.441 3.110 3.665 0.065 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
78 1 5 TYR HB3 1 59 ILE H 3.500 . 6.300 4.835 4.335 5.331 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
79 1 5 TYR HB3 1 59 ILE HB 2.900 . 5.000 4.932 4.001 5.135 0.135 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
80 1 5 TYR HB2 1 59 ILE H 2.900 . 5.300 4.075 3.658 4.656 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
81 1 5 TYR HB2 1 59 ILE HB 2.900 . 5.000 3.684 2.437 4.184 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
82 1 5 TYR QD 1 46 ALA MB 2.100 . 5.700 2.451 2.063 3.191 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
83 1 5 TYR QD 1 47 CYS QB 2.900 . 8.000 5.109 4.537 5.630 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
84 1 5 TYR QD 1 48 TRP HA 2.400 . 5.300 3.467 2.662 4.263 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
85 1 5 TYR QD 1 48 TRP HE3 2.400 . 5.300 3.062 2.648 3.256 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
86 1 5 TYR QD 1 48 TRP HZ3 2.400 . 5.300 3.179 2.439 4.021 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
87 1 5 TYR QE 1 38 GLY H 3.500 . 8.300 3.799 2.814 4.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
88 1 5 TYR QE 1 38 GLY HA3 2.900 . 7.000 2.840 2.061 4.843 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
89 1 5 TYR QE 1 38 GLY HA2 2.900 . 7.000 4.054 2.681 5.460 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
90 1 5 TYR QE 1 46 ALA MB 2.100 . 5.700 3.671 3.117 4.287 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
91 1 5 TYR QE 1 47 CYS H 2.900 . 7.300 5.612 4.260 6.248 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
92 1 5 TYR QE 1 48 TRP HA 2.900 . 7.000 4.905 3.991 5.577 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
93 1 5 TYR QE 1 48 TRP HE3 2.400 . 5.300 3.260 2.602 3.579 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
94 1 5 TYR QE 1 48 TRP HZ3 2.400 . 5.300 3.218 2.670 4.085 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
95 1 5 TYR QD 1 48 TRP HD1 3.500 . 8.000 6.695 6.160 7.356 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
96 1 5 TYR QE 1 48 TRP HD1 3.500 . 8.000 6.971 6.191 7.443 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
97 1 6 ILE HA 1 7 ALA H 2.100 . 3.000 2.118 1.963 2.362 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
98 1 6 ILE HA 1 7 ALA MB 2.900 . 6.000 3.831 3.368 3.994 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
99 1 6 ILE HB 1 7 ALA H 2.900 . 5.300 3.962 3.820 4.134 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
100 1 6 ILE QG 1 7 ALA H 2.400 . 4.600 2.217 1.994 2.437 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
101 1 6 ILE MG 1 7 ALA H 2.400 . 4.600 3.724 3.437 3.941 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
102 1 6 ILE H 1 48 TRP HA 2.900 . 5.300 2.596 2.214 3.162 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
103 1 6 ILE HA 1 59 ILE H 2.900 . 5.300 3.912 3.614 4.314 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
104 1 6 ILE HA 1 58 ILE HA 2.400 . 3.300 3.208 2.554 3.509 0.209 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
105 1 6 ILE HB 1 14 TYR QD 3.500 . 8.000 4.907 4.346 5.479 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
106 1 6 ILE MG 1 13 VAL HA 3.500 . 7.000 5.579 5.332 5.754 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
107 1 6 ILE MG 1 14 TYR HB3 2.900 . 6.000 3.481 2.397 4.316 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
108 1 6 ILE MG 1 14 TYR HB2 2.900 . 6.000 2.633 2.187 3.243 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
109 1 6 ILE MG 1 14 TYR QD 2.100 . 5.700 2.455 2.032 3.268 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
110 1 6 ILE MG 1 14 TYR QE 2.900 . 8.000 4.102 3.159 4.970 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
111 1 6 ILE MD 1 26 LEU HB3 2.900 . 6.000 4.048 2.818 4.667 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
112 1 6 ILE MD 1 26 LEU HB2 2.900 . 6.000 4.629 3.505 4.877 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
113 1 6 ILE MG 1 27 CYS HA 2.900 . 6.000 3.552 2.774 4.373 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
114 1 6 ILE MG 1 47 CYS H 2.400 . 4.600 3.000 2.530 3.476 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
115 1 6 ILE MD 1 56 VAL HB 2.900 . 6.000 4.727 4.115 4.895 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
116 1 6 ILE QG 1 14 TYR QD 3.500 . 9.000 2.794 2.050 3.815 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
117 1 6 ILE QG 1 14 TYR QE 2.900 . 8.000 3.812 2.477 4.743 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
118 1 6 ILE MD 1 14 TYR QD 2.900 . 8.000 3.043 2.281 3.805 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
119 1 6 ILE MD 1 14 TYR QE 3.500 . 9.000 3.203 2.249 4.022 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
120 1 6 ILE MD 1 56 VAL MG1 2.400 . 5.300 2.663 2.294 3.135 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
121 1 7 ALA HA 1 8 GLN H 2.400 . 3.600 2.981 2.379 3.408 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
122 1 7 ALA MB 1 8 GLN H 2.900 . 6.300 1.795 1.641 2.373 0.159 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
123 1 7 ALA H 1 58 ILE HA 2.400 . 3.600 2.302 1.787 2.840 0.013 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
124 1 7 ALA H 1 58 ILE MG 2.900 . 6.300 2.733 2.395 3.162 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
125 1 7 ALA H 1 58 ILE MD 2.900 . 6.300 5.235 5.061 5.378 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
126 1 7 ALA H 1 58 ILE HB 2.900 . 5.300 3.603 3.392 3.955 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
127 1 7 ALA HA 1 13 VAL HA 3.500 . 6.000 2.201 1.949 3.172 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
128 1 7 ALA HA 1 14 TYR QD 3.500 . 8.000 4.163 2.561 4.970 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
129 1 7 ALA HA 1 59 ILE MD 2.900 . 6.000 2.802 2.249 3.896 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
130 1 7 ALA MB 1 12 CYS H 2.400 . 4.600 2.333 2.037 3.270 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
131 1 7 ALA MB 1 14 TYR HA 2.900 . 6.000 5.008 4.358 5.102 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
132 1 7 ALA MB 1 58 ILE H 2.900 . 6.300 4.002 3.220 4.565 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
133 1 7 ALA MB 1 58 ILE HA 2.400 . 4.300 2.303 2.116 2.548 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
134 1 7 ALA MB 1 59 ILE H 2.400 . 4.600 3.110 2.823 3.459 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
135 1 7 ALA MB 1 59 ILE HA 2.400 . 4.300 2.716 2.396 3.149 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
136 1 7 ALA MB 1 59 ILE MD 2.900 . 7.000 1.942 1.777 3.268 0.023 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
137 1 7 ALA MB 1 11 ASN HA 2.900 . 6.000 3.101 2.374 4.355 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
138 1 8 GLN HA 1 9 PRO HD3 2.400 . 3.300 2.287 2.042 2.741 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
139 1 8 GLN HA 1 9 PRO HD2 2.400 . 3.300 2.786 2.318 3.163 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
140 1 8 GLN QB 1 9 PRO HD3 2.900 . 6.000 3.568 3.036 4.416 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
141 1 8 GLN QB 1 9 PRO HD2 2.900 . 6.000 2.703 2.115 3.936 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
142 1 8 GLN H 1 12 CYS H 2.400 . 3.600 3.548 2.844 3.740 0.140 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
143 1 8 GLN QB 1 12 CYS H 3.500 . 7.300 4.922 3.223 6.338 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
144 1 8 GLN QB 1 12 CYS HB2 2.400 . 4.300 2.619 2.082 4.017 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
145 1 8 GLN QB 1 12 CYS HB3 2.900 . 6.000 3.340 2.053 5.214 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
146 1 8 GLN H 1 14 TYR QE 3.500 . 8.300 5.781 4.267 6.327 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
147 1 8 GLN HA 1 14 TYR QE 2.900 . 7.000 3.898 2.703 4.812 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
148 1 8 GLN QG 1 14 TYR QD 3.500 . 9.000 3.295 2.023 5.571 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
149 1 8 GLN QG 1 14 TYR QE 2.100 . 5.700 3.178 2.236 4.627 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
150 1 8 GLN QB 1 14 TYR QE 2.400 . 6.300 4.329 2.910 5.012 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
151 1 8 GLN QE 1 14 TYR HA 2.400 . 4.600 2.993 2.290 4.230 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
152 1 8 GLN QE 1 14 TYR QD 3.500 . 9.000 3.755 2.991 5.069 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
153 1 8 GLN QE 1 15 HIS H 3.500 . 7.300 5.142 3.792 6.354 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
154 1 9 PRO HA 1 10 GLU H 2.900 . 5.300 3.629 3.585 3.673 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
155 1 9 PRO HA 1 10 GLU HA 2.400 . 3.600 2.255 1.910 2.551 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
156 1 9 PRO HA 1 11 ASN H 2.900 . 5.300 3.825 2.232 4.430 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
157 1 10 GLU H 1 10 GLU HB3 2.900 . 5.300 3.584 3.274 3.754 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
158 1 10 GLU H 1 10 GLU HB2 2.400 . 3.600 2.413 2.159 2.754 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
159 1 10 GLU HA 1 10 GLU HB2 2.900 . 5.300 3.059 2.976 3.103 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
160 1 10 GLU HA 1 10 GLU HB3 2.400 . 3.600 2.578 2.454 2.967 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
161 1 10 GLU HA 1 11 ASN H 2.400 . 3.600 3.299 2.132 3.709 0.109 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
162 1 10 GLU H 1 66 HIS H 2.900 . 5.300 3.579 2.586 5.361 0.061 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
163 1 10 GLU H 1 67 SER HA 3.500 . 6.300 4.038 2.248 6.384 0.084 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
164 1 10 GLU HA 1 66 HIS HE1 2.900 . 5.300 5.248 4.572 5.442 0.142 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
165 1 10 GLU HB3 1 66 HIS QB 2.900 . 6.000 5.219 4.107 5.518 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
166 1 10 GLU HB2 1 66 HIS QB 2.900 . 6.000 3.993 2.529 5.074 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
167 1 10 GLU HB2 1 66 HIS H 3.500 . 7.000 4.016 3.093 5.663 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
168 1 11 ASN H 1 12 CYS H 2.400 . 3.600 3.500 2.322 3.855 0.255 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
169 1 11 ASN HA 1 12 CYS H 2.400 . 3.600 2.500 2.277 3.403 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
170 1 11 ASN HD22 1 43 HIS HE1 3.500 . 6.300 3.552 2.205 5.340 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
171 1 11 ASN HD21 1 63 GLU HB3 2.900 . 5.300 3.109 2.175 4.585 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
172 1 11 ASN HD21 1 63 GLU HB2 2.900 . 5.300 4.616 3.525 5.408 0.108 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
173 1 11 ASN HD22 1 63 GLU HB3 2.900 . 5.300 3.573 2.672 4.886 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
174 1 11 ASN HD22 1 63 GLU HB2 2.900 . 5.300 4.831 3.601 5.396 0.096 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
175 1 11 ASN HD21 1 60 VAL MG2 2.900 . 6.300 5.023 4.277 6.115 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
176 1 11 ASN HD21 1 60 VAL H 2.900 . 5.300 3.990 2.213 4.610 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
177 1 11 ASN HD22 1 60 VAL H 3.500 . 6.300 3.081 2.380 4.568 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
178 1 11 ASN HD21 1 63 GLU H 2.900 . 5.300 4.098 2.483 5.896 0.596 21 1 "[ . 1 . 2+ . 3 . 4 ]" 1
179 1 11 ASN HD21 1 59 ILE MG 2.900 . 6.300 4.789 3.043 6.058 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
180 1 12 CYS H 1 12 CYS HB3 2.900 . 5.300 3.874 3.594 4.187 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
181 1 12 CYS H 1 12 CYS HB2 2.400 . 3.600 3.161 2.422 3.585 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
182 1 12 CYS HA 1 12 CYS HB3 2.400 . 3.600 2.732 2.395 2.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
183 1 12 CYS HA 1 12 CYS HB2 2.900 . 5.300 3.024 2.889 3.111 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
184 1 12 CYS HA 1 13 VAL H 2.100 . 3.000 2.897 2.246 3.162 0.162 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
185 1 12 CYS HB3 1 13 VAL H 2.900 . 5.300 2.184 1.750 4.089 0.050 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
186 1 12 CYS HB2 1 13 VAL H 2.900 . 5.300 3.308 2.313 4.559 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
187 1 12 CYS H 1 59 ILE MD 3.500 . 7.300 3.881 3.402 4.968 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
188 1 12 CYS H 1 59 ILE MG 3.500 . 7.300 4.169 3.291 5.927 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
189 1 12 CYS H 1 60 VAL MG1 3.500 . 7.300 6.138 5.851 6.280 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
190 1 12 CYS H 1 58 ILE HA 2.900 . 5.300 5.331 5.033 5.466 0.166 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
191 1 12 CYS HA 1 65 CYS HB3 2.900 . 5.000 3.995 3.734 4.971 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
192 1 12 CYS HA 1 65 CYS HB2 2.900 . 5.000 2.445 2.137 3.307 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
193 1 13 VAL H 1 13 VAL HB 2.900 . 5.300 3.710 3.578 3.953 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
194 1 13 VAL HA 1 13 VAL HB 2.400 . 3.300 2.560 2.418 2.670 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
195 1 13 VAL HA 1 13 VAL MG1 2.400 . 4.300 2.322 2.105 2.496 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
196 1 13 VAL HA 1 14 TYR H 2.400 . 3.600 2.524 2.239 2.784 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
197 1 13 VAL HB 1 14 TYR H 2.100 . 3.000 2.452 1.838 2.803 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
198 1 13 VAL MG1 1 14 TYR H 2.900 . 6.300 3.614 3.109 3.936 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
199 1 13 VAL MG2 1 14 TYR H 2.900 . 6.300 3.567 2.752 3.854 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
200 1 13 VAL MG2 1 15 HIS HE1 2.400 . 5.300 3.356 1.963 4.464 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
201 1 13 VAL MG2 1 15 HIS HD2 2.900 . 7.000 4.291 1.912 5.555 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
202 1 13 VAL H 1 59 ILE MD 3.500 . 7.300 4.245 3.941 4.841 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
203 1 13 VAL H 1 65 CYS HB2 3.500 . 6.000 4.318 3.487 5.252 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
204 1 13 VAL HA 1 46 ALA MB 3.500 . 7.000 3.488 2.865 4.020 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
205 1 13 VAL HA 1 59 ILE MD 2.900 . 6.000 2.248 1.920 3.438 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
206 1 13 VAL HB 1 46 ALA HA 2.900 . 5.000 2.433 2.016 3.423 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
207 1 13 VAL HB 1 46 ALA MB 2.400 . 4.300 2.405 2.054 2.846 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
208 1 13 VAL MG1 1 43 HIS HB3 2.400 . 4.300 2.844 2.119 3.525 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
209 1 13 VAL MG1 1 43 HIS HB2 2.400 . 4.300 2.149 1.954 2.801 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
210 1 13 VAL MG1 1 46 ALA MB 2.100 . 4.700 2.218 1.955 2.682 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
211 1 13 VAL MG2 1 43 HIS HB3 2.400 . 4.300 2.489 2.010 3.417 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
212 1 13 VAL MG2 1 43 HIS HB2 2.400 . 4.300 2.824 2.008 3.470 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
213 1 13 VAL MG2 1 46 ALA HA 2.900 . 6.000 3.638 3.089 4.688 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
214 1 13 VAL MG1 1 46 ALA HA 3.500 . 7.000 3.690 3.157 4.483 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
215 1 13 VAL MG2 1 46 ALA MB 2.400 . 5.300 3.510 3.350 3.631 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
216 1 14 TYR HA 1 14 TYR HB3 2.900 . 5.000 2.961 2.933 3.014 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
217 1 14 TYR HA 1 14 TYR HB2 2.400 . 3.300 2.932 2.863 3.040 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
218 1 14 TYR H 1 14 TYR HB3 2.400 . 3.600 3.252 3.006 3.341 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
219 1 14 TYR H 1 14 TYR HB2 2.400 . 3.600 2.366 2.152 2.776 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
220 1 14 TYR HA 1 15 HIS H 2.100 . 3.000 2.956 2.327 3.189 0.189 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
221 1 14 TYR QD 1 15 HIS H 2.900 . 7.300 2.524 2.045 3.215 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
222 1 14 TYR H 1 46 ALA MB 3.500 . 7.300 3.030 1.984 3.759 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
223 1 14 TYR HB3 1 59 ILE MD 3.500 . 7.300 5.878 5.402 6.179 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
224 1 14 TYR HB2 1 59 ILE MD 2.900 . 6.000 4.709 4.287 4.984 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
225 1 14 TYR QD 1 26 LEU MD1 2.900 . 8.000 3.394 2.135 5.261 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
226 1 14 TYR QD 1 26 LEU MD2 2.900 . 8.000 4.354 2.846 5.472 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
227 1 14 TYR QE 1 26 LEU MD1 2.400 . 6.300 3.135 2.180 4.897 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
228 1 14 TYR QE 1 26 LEU MD2 2.400 . 6.300 3.290 2.219 4.306 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
229 1 15 HIS HA 1 16 CYS H 2.400 . 3.600 2.582 2.092 3.170 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
230 1 15 HIS QB 1 16 CYS H 2.900 . 6.300 2.467 1.770 3.939 0.030 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
231 1 15 HIS H 1 17 PHE QD 2.900 . 7.300 6.494 5.787 6.911 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
232 1 15 HIS HA 1 46 ALA HA 2.900 . 5.000 3.236 2.532 4.497 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
233 1 15 HIS HE1 1 44 GLY QA 3.500 . 7.000 5.461 3.800 6.256 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
234 1 15 HIS HD2 1 44 GLY QA 2.900 . 6.000 4.709 3.112 5.289 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
235 1 16 CYS HA 1 17 PHE H 2.400 . 3.600 2.630 2.337 3.171 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
236 1 16 CYS HA 1 17 PHE QE 2.900 . 7.000 4.446 3.243 5.635 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
237 1 17 PHE H 1 17 PHE HB3 2.400 . 3.600 3.684 3.191 3.756 0.156 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
238 1 17 PHE H 1 17 PHE HB2 2.400 . 3.600 2.643 2.491 3.726 0.126 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
239 1 17 PHE HA 1 18 PRO HD3 2.400 . 3.300 2.474 2.103 3.327 0.027 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
240 1 17 PHE HA 1 18 PRO HD2 2.400 . 3.300 2.497 2.095 2.984 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
241 1 17 PHE HB3 1 18 PRO HD3 3.500 . 6.000 4.387 3.430 5.355 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
242 1 17 PHE HB3 1 18 PRO HD2 3.500 . 6.000 3.579 2.180 4.615 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
243 1 17 PHE HB2 1 18 PRO HD3 3.500 . 6.000 4.882 4.286 5.274 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
244 1 17 PHE HB2 1 18 PRO HD2 3.500 . 6.000 4.553 3.451 5.169 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
245 1 17 PHE QD 1 18 PRO HD2 3.500 . 6.000 4.402 3.542 5.272 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
246 1 17 PHE QD 1 18 PRO HD3 3.500 . 6.000 4.745 4.311 5.161 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
247 1 17 PHE QD 1 21 SER HA 3.500 . 8.000 6.195 5.508 7.234 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
248 1 18 PRO HA 1 19 GLY H 2.900 . 5.300 2.464 2.155 3.434 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
249 1 18 PRO HA 1 20 SER H 3.500 . 6.300 4.889 2.789 6.405 0.105 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
250 1 18 PRO HA 1 37 CYS HB3 2.900 . 5.000 4.401 3.107 5.064 0.064 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
251 1 18 PRO HA 1 37 CYS HB2 2.900 . 5.000 4.025 2.431 4.990 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
252 1 18 PRO HD3 1 45 LEU MD1 2.900 . 6.000 3.340 2.221 3.940 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
253 1 18 PRO HD2 1 45 LEU MD1 2.900 . 6.000 4.639 3.699 4.954 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
254 1 18 PRO HD3 1 45 LEU MD2 2.900 . 6.000 3.211 2.005 4.251 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
255 1 18 PRO HD2 1 45 LEU MD2 2.900 . 6.000 4.396 3.318 4.919 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
256 1 19 GLY HA3 1 20 SER H 2.900 . 5.300 2.897 2.548 3.573 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
257 1 19 GLY HA2 1 20 SER H 2.900 . 5.300 2.974 2.252 3.575 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
258 1 20 SER HB3 1 21 SER H 2.900 . 5.300 4.273 2.408 4.771 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
259 1 20 SER HB2 1 21 SER H 2.900 . 5.300 3.483 2.408 4.520 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
260 1 21 SER HA 1 22 GLY H 2.900 . 5.300 3.592 3.233 3.668 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
261 1 21 SER HA 1 24 ASP H 2.900 . 5.000 3.981 3.277 4.562 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
262 1 21 SER HA 1 24 ASP HB3 2.900 . 5.000 3.414 2.194 4.870 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
263 1 21 SER HA 1 24 ASP HB2 2.900 . 5.000 3.945 2.725 5.115 0.115 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
264 1 22 GLY HA3 1 23 CYS H 3.500 . 6.300 2.859 2.232 3.102 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
265 1 22 GLY HA2 1 23 CYS H 3.500 . 6.300 3.581 3.494 3.691 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
266 1 22 GLY HA2 1 25 THR MG 3.500 . 7.300 4.453 3.951 5.457 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
267 1 22 GLY QA 1 25 THR H 2.900 . 6.300 3.601 3.244 4.509 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
268 1 23 CYS H 1 24 ASP H 2.900 . 5.300 2.526 2.157 2.992 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
269 1 23 CYS HA 1 24 ASP H 3.500 . 6.300 3.559 3.437 3.671 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
270 1 23 CYS HA 1 26 LEU H 2.900 . 5.300 2.980 2.442 3.630 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
271 1 23 CYS HA 1 26 LEU HB3 2.900 . 5.000 4.094 3.747 4.710 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
272 1 23 CYS HA 1 26 LEU HB2 2.900 . 5.000 2.415 2.037 3.007 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
273 1 23 CYS HA 1 27 CYS H 3.500 . 6.300 3.608 3.117 3.975 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
274 1 24 ASP H 1 25 THR H 2.900 . 5.300 2.795 2.461 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
275 1 24 ASP HA 1 27 CYS HB3 2.900 . 5.000 2.851 2.254 3.663 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
276 1 24 ASP HA 1 27 CYS HB2 2.900 . 5.000 3.329 2.433 4.404 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
277 1 24 ASP HA 1 27 CYS H 3.500 . 6.300 3.574 3.187 4.142 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
278 1 25 THR HA 1 28 LYS H 2.900 . 5.300 3.438 3.193 3.759 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
279 1 25 THR HB 1 28 LYS H 2.900 . 5.300 5.401 5.228 5.497 0.197 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
280 1 25 THR MG 1 28 LYS H 2.900 . 6.300 4.787 4.393 5.180 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
281 1 25 THR HA 1 28 LYS HB3 2.900 . 5.000 4.337 2.772 5.017 0.017 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
282 1 25 THR HA 1 28 LYS HB2 2.900 . 5.000 2.995 2.522 3.525 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
283 1 25 THR HA 1 29 GLU H 3.500 . 6.300 4.198 3.856 4.586 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
284 1 26 LEU H 1 26 LEU HB3 2.400 . 3.600 3.628 3.576 3.666 0.066 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
285 1 26 LEU H 1 26 LEU HB2 2.400 . 3.600 2.502 2.312 2.651 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
286 1 26 LEU HA 1 26 LEU HB3 2.900 . 5.000 2.557 2.474 2.665 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
287 1 26 LEU HA 1 26 LEU HB2 2.400 . 3.600 3.072 3.049 3.087 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
288 1 26 LEU H 1 27 CYS H 2.900 . 5.300 2.688 2.522 2.805 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
289 1 26 LEU HA 1 27 CYS H 2.900 . 5.300 3.571 3.528 3.628 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
290 1 26 LEU HB3 1 27 CYS H 2.400 . 3.600 3.566 3.341 3.663 0.063 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
291 1 26 LEU HB2 1 27 CYS H 2.400 . 3.600 2.569 2.481 2.796 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
292 1 26 LEU HG 1 27 CYS H 2.900 . 5.300 4.481 4.190 5.260 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
293 1 26 LEU QD 1 27 CYS H 2.400 . 5.300 4.053 3.928 4.108 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
294 1 26 LEU QD 1 27 CYS HA 2.900 . 7.000 5.123 4.819 5.275 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
295 1 26 LEU HA 1 29 GLU HB3 2.900 . 5.000 4.351 3.823 4.723 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
296 1 26 LEU HA 1 29 GLU HB2 2.900 . 5.000 5.026 4.937 5.090 0.090 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
297 1 27 CYS H 1 27 CYS HB3 2.400 . 3.600 2.700 2.435 3.057 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
298 1 27 CYS H 1 27 CYS HB2 2.400 . 3.600 2.344 2.165 2.475 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
299 1 27 CYS HA 1 27 CYS HB3 2.900 . 5.000 3.082 3.043 3.095 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
300 1 27 CYS HA 1 27 CYS HB2 2.400 . 3.600 2.579 2.507 2.729 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
301 1 27 CYS H 1 28 LYS H 2.900 . 5.300 2.822 2.668 2.967 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
302 1 27 CYS HA 1 28 LYS H 2.900 . 5.300 3.624 3.567 3.675 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
303 1 27 CYS HB3 1 28 LYS H 3.500 . 6.300 2.655 2.460 2.946 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
304 1 27 CYS HB2 1 28 LYS H 2.900 . 5.300 3.857 3.708 3.991 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
305 1 27 CYS HA 1 30 LYS H 2.900 . 5.300 3.657 3.429 3.802 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
306 1 27 CYS HA 1 30 LYS HB3 2.900 . 5.000 4.709 3.282 5.026 0.026 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
307 1 27 CYS HA 1 30 LYS HB2 2.900 . 5.000 3.081 2.765 4.295 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
308 1 27 CYS HA 1 52 LEU QD 2.400 . 5.300 3.549 2.932 3.754 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
309 1 27 CYS HB3 1 49 CYS HA 2.900 . 5.000 4.895 4.636 5.077 0.077 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
310 1 27 CYS HB2 1 49 CYS HA 2.900 . 5.000 4.355 4.037 4.625 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
311 1 28 LYS H 1 29 GLU H 2.400 . 3.600 2.764 2.594 2.921 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
312 1 28 LYS HA 1 29 GLU H 2.900 . 5.300 3.622 3.591 3.659 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
313 1 28 LYS HB3 1 29 GLU H 2.900 . 5.300 3.474 2.403 4.030 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
314 1 28 LYS HB2 1 29 GLU H 2.900 . 5.300 2.936 2.426 3.883 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
315 1 28 LYS HA 1 32 GLY H 2.400 . 3.600 3.126 2.461 3.620 0.020 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
316 1 29 GLU H 1 30 LYS H 2.400 . 3.600 2.678 2.542 2.796 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
317 1 29 GLU HA 1 30 LYS H 2.900 . 5.300 3.511 3.376 3.598 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
318 1 29 GLU HB3 1 30 LYS H 2.900 . 5.300 4.337 4.020 4.522 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
319 1 29 GLU HB2 1 30 LYS H 2.900 . 5.300 4.188 3.980 4.460 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
320 1 29 GLU HA 1 31 GLY H 3.500 . 6.300 3.948 3.384 4.858 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
321 1 30 LYS H 1 31 GLY H 3.500 . 6.300 2.372 2.166 2.588 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
322 1 30 LYS HA 1 31 GLY H 2.900 . 5.300 3.453 3.241 3.659 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
323 1 31 GLY H 1 32 GLY H 2.100 . 3.000 2.240 1.895 2.556 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
324 1 31 GLY QA 1 32 GLY H 2.400 . 4.300 2.830 2.660 2.981 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
325 1 32 GLY HA3 1 33 THR H 2.400 . 3.600 3.112 2.772 3.428 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
326 1 32 GLY HA2 1 33 THR H 2.400 . 3.600 2.359 2.158 2.619 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
327 1 32 GLY HA3 1 34 SER H 2.900 . 5.300 3.870 3.464 5.129 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
328 1 32 GLY HA2 1 34 SER H 2.900 . 5.300 4.222 3.548 5.095 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
329 1 32 GLY H 1 52 LEU QD 2.400 . 4.600 2.763 2.646 2.909 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
330 1 32 GLY HA3 1 52 LEU HA 2.900 . 5.000 4.102 3.486 4.749 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
331 1 32 GLY HA2 1 52 LEU HA 2.900 . 5.000 3.022 2.540 3.594 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
332 1 32 GLY HA3 1 52 LEU QD 2.400 . 5.300 2.513 2.193 2.822 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
333 1 32 GLY HA2 1 52 LEU QD 2.400 . 5.300 2.695 2.331 3.102 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
334 1 33 THR H 1 34 SER H 2.100 . 3.000 2.518 2.238 2.824 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
335 1 33 THR HA 1 34 SER H 2.900 . 5.300 3.514 3.254 3.666 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
336 1 33 THR HB 1 34 SER H 2.900 . 5.300 3.732 2.290 4.464 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
337 1 33 THR MG 1 34 SER H 2.900 . 6.300 4.168 3.662 4.496 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
338 1 33 THR H 1 51 ALA MB 2.400 . 4.600 2.710 2.171 3.257 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
339 1 33 THR HA 1 51 ALA MB 3.500 . 7.000 4.623 4.071 5.181 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
340 1 33 THR HB 1 51 ALA MB 2.900 . 6.000 3.850 2.000 4.770 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
341 1 34 SER H 1 49 CYS HA 3.500 . 6.300 4.247 3.811 5.148 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
342 1 34 SER H 1 50 ASN H 2.400 . 3.600 2.845 2.556 3.362 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
343 1 34 SER H 1 50 ASN QB 2.400 . 4.600 3.304 2.266 3.890 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
344 1 34 SER H 1 51 ALA MB 2.900 . 6.300 4.401 3.486 5.093 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
345 1 35 GLY HA3 1 36 HIS H 2.900 . 5.300 2.759 2.417 3.179 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
346 1 35 GLY HA2 1 36 HIS H 2.900 . 5.300 2.722 2.285 3.075 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
347 1 35 GLY HA3 1 49 CYS HA 2.900 . 5.000 2.728 2.213 4.101 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
348 1 35 GLY HA2 1 49 CYS HA 2.900 . 5.000 2.374 1.972 3.206 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
349 1 36 HIS HA 1 37 CYS H 3.500 . 6.300 2.896 2.615 3.258 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
350 1 36 HIS QB 1 37 CYS H 3.500 . 7.300 2.142 1.889 2.397 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
351 1 36 HIS HE1 1 48 TRP HD1 3.500 . 6.300 4.289 2.543 6.327 0.027 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
352 1 36 HIS H 1 48 TRP H 2.900 . 5.300 2.652 2.356 3.076 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
353 1 37 CYS HA 1 38 GLY H 2.400 . 3.600 2.577 2.351 2.762 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
354 1 37 CYS HA 1 48 TRP H 2.900 . 5.300 3.075 2.478 3.620 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
355 1 37 CYS HA 1 47 CYS HA 2.900 . 5.000 2.605 2.099 3.471 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
356 1 37 CYS QB 1 47 CYS QB 2.900 . 7.000 4.877 3.890 5.552 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
357 1 38 GLY HA3 1 39 PHE H 2.400 . 3.600 2.853 2.575 3.657 0.057 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
358 1 38 GLY HA2 1 39 PHE H 2.400 . 3.600 2.736 2.344 2.975 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
359 1 38 GLY H 1 46 ALA H 2.900 . 5.300 3.771 3.042 5.310 0.010 29 0 "[ . 1 . 2 . 3 . 4 ]" 1
360 1 38 GLY H 1 47 CYS HA 2.900 . 5.300 3.559 2.556 5.124 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
361 1 39 PHE H 1 39 PHE HB3 2.400 . 3.600 2.866 2.651 3.206 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
362 1 39 PHE H 1 39 PHE HB2 2.400 . 3.600 3.144 2.478 3.622 0.022 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
363 1 39 PHE HA 1 39 PHE HB3 2.900 . 5.000 3.114 3.070 3.135 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
364 1 39 PHE HA 1 39 PHE HB2 2.400 . 3.600 2.657 2.552 2.743 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
365 1 39 PHE HA 1 40 LYS H 2.400 . 3.600 2.449 2.244 2.849 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
366 1 39 PHE QD 1 40 LYS H 2.900 . 7.300 2.944 2.027 4.212 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
367 1 39 PHE QD 1 41 VAL HA 3.500 . 8.000 3.774 2.318 5.741 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
368 1 39 PHE QD 1 41 VAL MG1 2.400 . 6.300 4.096 3.038 4.938 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
369 1 39 PHE QD 1 41 VAL MG2 2.900 . 8.000 2.957 1.973 4.876 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
370 1 39 PHE QE 1 41 VAL HA 2.400 . 5.300 3.234 2.250 5.156 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
371 1 39 PHE QE 1 41 VAL MG1 2.900 . 8.000 3.096 2.314 4.560 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
372 1 39 PHE QE 1 41 VAL MG2 2.900 . 8.000 3.343 2.173 4.372 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
373 1 39 PHE QE 1 46 ALA H 3.500 . 7.300 5.542 3.805 6.389 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
374 1 39 PHE QD 1 45 LEU HA 2.900 . 7.000 2.672 2.010 3.557 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
375 1 39 PHE QE 1 45 LEU HA 2.900 . 7.000 3.705 2.250 4.797 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
376 1 39 PHE QD 1 45 LEU HB2 2.400 . 5.300 3.745 2.734 5.137 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
377 1 39 PHE QD 1 45 LEU H 3.500 . 8.300 4.272 2.931 6.127 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
378 1 39 PHE QE 1 45 LEU HB2 2.900 . 7.000 3.925 2.242 6.573 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
379 1 39 PHE QD 1 45 LEU MD1 2.900 . 8.000 3.295 2.012 5.597 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
380 1 39 PHE QD 1 45 LEU MD2 2.900 . 8.000 4.501 2.239 5.854 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
381 1 39 PHE QE 1 46 ALA MB 2.900 . 8.000 5.293 2.950 6.122 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
382 1 39 PHE QE 1 44 GLY H 2.900 . 7.300 4.131 2.380 6.321 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
383 1 39 PHE HA 1 46 ALA H 2.900 . 5.300 3.460 2.350 5.430 0.130 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
384 1 40 LYS HA 1 41 VAL H 2.100 . 3.000 2.551 2.191 3.275 0.275 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
385 1 40 LYS H 1 45 LEU HA 2.900 . 5.300 3.948 2.966 5.351 0.051 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
386 1 41 VAL H 1 41 VAL MG1 2.900 . 5.300 3.831 3.562 4.141 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
387 1 41 VAL H 1 41 VAL MG2 2.400 . 3.600 2.313 1.724 2.927 0.076 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
388 1 41 VAL H 1 41 VAL HB 2.400 . 3.600 3.159 2.618 3.790 0.190 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
389 1 41 VAL HA 1 42 GLY H 2.100 . 3.000 2.539 2.198 3.120 0.120 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
390 1 41 VAL MG1 1 42 GLY H 2.400 . 3.600 2.346 1.617 2.814 0.183 42 0 "[ . 1 . 2 . 3 . 4 ]" 1
391 1 41 VAL MG2 1 42 GLY H 2.900 . 6.300 4.124 3.650 4.436 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
392 1 41 VAL HA 1 43 HIS H 2.900 . 5.300 4.020 2.727 5.395 0.095 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
393 1 42 GLY H 1 43 HIS H 2.900 . 5.300 3.077 2.080 4.284 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
394 1 42 GLY HA3 1 43 HIS H 2.900 . 5.300 2.788 2.159 3.655 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
395 1 42 GLY HA2 1 43 HIS H 2.900 . 5.300 3.360 2.344 3.617 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
396 1 43 HIS H 1 43 HIS HB3 2.900 . 5.300 3.747 3.607 3.999 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
397 1 43 HIS H 1 43 HIS HB2 2.400 . 3.600 2.646 2.335 3.280 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
398 1 43 HIS HE1 1 59 ILE MD 2.900 . 6.000 4.789 4.586 4.977 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
399 1 43 HIS HE1 1 59 ILE MG 2.900 . 6.000 3.667 2.499 4.840 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
400 1 43 HIS HE1 1 64 LYS HA 2.900 . 5.000 3.996 2.666 5.044 0.044 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
401 1 43 HIS HE1 1 65 CYS HB3 2.900 . 5.000 4.920 3.419 5.087 0.087 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
402 1 43 HIS HE1 1 65 CYS HB2 2.900 . 5.000 3.494 2.038 4.060 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
403 1 44 GLY HA3 1 45 LEU H 2.400 . 3.600 2.557 2.085 3.619 0.019 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
404 1 44 GLY HA2 1 45 LEU H 2.400 . 3.600 2.943 2.174 3.654 0.054 41 0 "[ . 1 . 2 . 3 . 4 ]" 1
405 1 45 LEU H 1 45 LEU HB2 2.400 . 3.600 2.682 1.998 3.686 0.086 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
406 1 45 LEU H 1 45 LEU HB3 2.900 . 5.000 2.733 2.210 4.048 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
407 1 45 LEU HA 1 46 ALA H 2.100 . 3.000 2.534 2.160 3.004 0.004 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
408 1 45 LEU MD1 1 46 ALA H 2.900 . 6.300 3.572 2.353 5.225 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
409 1 45 LEU MD2 1 46 ALA H 2.900 . 6.300 3.545 2.012 4.979 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
410 1 46 ALA HA 1 47 CYS H 2.100 . 3.000 2.858 2.655 3.012 0.012 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
411 1 46 ALA MB 1 47 CYS H 2.100 . 4.000 2.229 1.962 2.736 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
412 1 47 CYS HA 1 48 TRP H 2.400 . 3.600 2.584 2.384 2.861 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
413 1 48 TRP HA 1 49 CYS H 2.100 . 3.000 2.404 2.323 2.540 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
414 1 48 TRP HE3 1 49 CYS H 2.900 . 5.300 4.420 3.841 4.889 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
415 1 48 TRP HD1 1 50 ASN QD 3.500 . 7.300 5.445 4.859 6.079 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
416 1 49 CYS HA 1 49 CYS HB2 2.900 . 5.300 3.071 3.048 3.095 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
417 1 49 CYS HA 1 49 CYS HB3 2.400 . 3.600 2.625 2.520 2.703 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
418 1 49 CYS H 1 49 CYS HB3 2.900 . 5.300 3.797 3.709 3.857 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
419 1 49 CYS H 1 49 CYS HB2 2.400 . 3.600 2.800 2.670 2.915 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
420 1 49 CYS HA 1 50 ASN H 2.100 . 3.000 2.302 2.183 2.378 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
421 1 49 CYS HB3 1 50 ASN H 3.500 . 6.300 2.825 2.600 3.101 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
422 1 49 CYS HB2 1 50 ASN H 2.900 . 5.300 4.049 3.889 4.224 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
423 1 49 CYS HB3 1 52 LEU HG 2.900 . 5.000 2.608 2.101 5.044 0.044 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
424 1 49 CYS HB2 1 52 LEU HG 2.900 . 5.000 3.009 2.414 5.057 0.057 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
425 1 49 CYS HB3 1 52 LEU MD1 2.400 . 4.300 2.893 2.117 3.416 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
426 1 49 CYS HB3 1 52 LEU MD2 2.400 . 4.300 2.951 2.574 3.276 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
427 1 49 CYS HB2 1 52 LEU MD1 2.400 . 4.300 2.235 2.004 3.295 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
428 1 49 CYS HB2 1 52 LEU MD2 2.400 . 4.300 3.244 1.953 3.509 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
429 1 50 ASN H 1 51 ALA H 3.500 . 6.300 4.158 2.720 4.426 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
430 1 50 ASN HA 1 51 ALA H 2.400 . 3.600 2.285 2.133 3.169 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
431 1 50 ASN HA 1 51 ALA HA 2.900 . 5.000 4.272 4.178 4.342 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
432 1 50 ASN HA 1 51 ALA MB 3.500 . 7.000 4.256 4.149 4.626 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
433 1 51 ALA H 1 52 LEU H 2.400 . 3.600 2.877 2.499 3.782 0.182 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
434 1 51 ALA HA 1 52 LEU H 2.100 . 3.000 2.480 2.266 2.781 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
435 1 51 ALA MB 1 52 LEU H 2.400 . 4.600 3.686 2.818 3.822 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
436 1 51 ALA MB 1 52 LEU HA 2.900 . 6.000 4.207 3.204 4.427 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
437 1 52 LEU HA 1 53 PRO HD3 2.100 . 2.700 2.204 2.024 2.560 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
438 1 52 LEU HA 1 53 PRO HD2 2.100 . 2.700 2.557 2.236 2.809 0.109 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
439 1 52 LEU QD 1 53 PRO HD3 2.400 . 5.300 3.342 2.860 3.678 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
440 1 52 LEU HB3 1 56 VAL HB 2.900 . 5.000 2.391 2.073 3.402 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
441 1 52 LEU HB2 1 56 VAL HB 2.900 . 5.000 3.657 2.941 4.662 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
442 1 52 LEU MD1 1 56 VAL HB 2.400 . 4.300 2.971 2.384 3.667 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
443 1 52 LEU MD1 1 56 VAL MG1 2.100 . 4.700 2.438 2.132 2.869 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
444 1 52 LEU MD2 1 56 VAL HB 2.400 . 4.300 3.225 2.244 3.601 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
445 1 52 LEU MD2 1 56 VAL MG1 2.100 . 4.700 2.153 1.919 3.173 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
446 1 52 LEU HA 1 56 VAL MG2 2.900 . 6.000 3.560 3.258 4.133 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
447 1 53 PRO HA 1 54 ASP H 2.100 . 3.000 2.479 2.360 2.561 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
448 1 53 PRO HB3 1 54 ASP H 2.900 . 5.300 3.164 2.621 3.741 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
449 1 53 PRO HB2 1 54 ASP H 2.900 . 5.300 2.964 2.470 3.513 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
450 1 53 PRO HA 1 55 ASN H 3.500 . 6.300 4.299 4.049 4.745 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
451 1 53 PRO HB3 1 55 ASN H 2.900 . 5.300 4.064 3.227 4.938 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
452 1 53 PRO HB2 1 55 ASN H 2.900 . 5.300 2.743 2.203 3.439 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
453 1 53 PRO HB3 1 56 VAL MG2 2.900 . 6.000 4.326 3.780 4.896 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
454 1 53 PRO HB2 1 56 VAL MG2 2.900 . 6.000 3.203 2.232 4.211 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
455 1 53 PRO QG 1 56 VAL MG2 2.900 . 7.000 2.876 2.073 3.707 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
456 1 53 PRO HD3 1 56 VAL MG2 2.400 . 4.300 3.553 3.438 3.607 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
457 1 53 PRO HD2 1 56 VAL MG2 2.400 . 4.300 2.096 2.017 2.242 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
458 1 54 ASP H 1 55 ASN H 2.400 . 3.600 2.913 2.561 3.387 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
459 1 54 ASP HA 1 55 ASN H 2.900 . 5.300 3.353 2.849 3.631 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
460 1 54 ASP HB3 1 55 ASN H 2.900 . 5.300 4.268 3.849 4.592 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
461 1 54 ASP HB2 1 55 ASN H 2.900 . 5.300 3.500 2.827 4.336 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
462 1 54 ASP HA 1 56 VAL H 2.900 . 5.300 3.359 2.844 3.855 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
463 1 54 ASP QB 1 56 VAL MG2 2.900 . 7.300 5.360 5.262 5.430 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
464 1 55 ASN H 1 56 VAL H 2.100 . 3.000 2.422 1.891 2.747 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
465 1 55 ASN H 1 56 VAL MG2 2.900 . 6.300 3.011 2.494 3.424 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
466 1 55 ASN HA 1 56 VAL H 2.900 . 5.300 3.308 3.131 3.465 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
467 1 56 VAL HA 1 56 VAL MG1 2.400 . 4.300 2.252 2.161 2.311 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
468 1 56 VAL HA 1 56 VAL MG2 2.400 . 4.300 2.596 2.465 2.797 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
469 1 56 VAL H 1 56 VAL MG2 2.400 . 4.300 2.217 2.059 2.511 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
470 1 56 VAL H 1 56 VAL MG1 2.900 . 6.300 3.858 3.809 3.945 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
471 1 56 VAL H 1 56 VAL HB 2.400 . 3.600 2.734 2.611 2.975 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
472 1 56 VAL HA 1 57 GLY H 2.100 . 3.000 2.503 2.209 3.107 0.107 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
473 1 56 VAL HB 1 57 GLY H 2.900 . 5.300 3.689 2.599 4.408 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
474 1 56 VAL MG1 1 57 GLY H 2.400 . 4.600 2.345 1.718 3.306 0.082 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
475 1 56 VAL H 1 57 GLY H 2.900 . 5.300 4.448 4.143 4.569 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
476 1 57 GLY H 1 58 ILE H 3.500 . 6.300 4.334 4.062 4.644 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
477 1 57 GLY HA3 1 58 ILE H 2.100 . 3.000 2.948 2.507 3.044 0.044 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
478 1 57 GLY HA2 1 58 ILE H 2.100 . 3.000 2.489 2.237 2.825 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
479 1 58 ILE H 1 59 ILE H 2.900 . 5.300 4.058 3.677 4.213 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
480 1 58 ILE HA 1 59 ILE H 2.100 . 3.000 2.968 2.687 3.147 0.147 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
481 1 58 ILE HB 1 59 ILE H 2.400 . 3.600 1.888 1.753 2.052 0.047 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
482 1 58 ILE HB 1 59 ILE MD 2.900 . 6.300 3.692 3.077 4.562 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
483 1 58 ILE HB 1 59 ILE MG 2.900 . 6.300 5.274 4.603 5.377 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
484 1 58 ILE MD 1 59 ILE H 3.500 . 7.300 3.251 2.721 3.762 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
485 1 58 ILE MG 1 59 ILE H 2.400 . 4.600 3.595 3.395 3.687 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
486 1 58 ILE MG 1 59 ILE MD 2.900 . 7.000 4.400 3.529 4.835 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
487 1 59 ILE HA 1 60 VAL H 2.400 . 3.600 2.263 2.038 3.588 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
488 1 59 ILE MG 1 60 VAL H 2.900 . 6.300 2.614 2.050 3.702 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
489 1 59 ILE MD 1 60 VAL H 3.500 . 7.300 4.339 3.821 5.260 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
490 1 60 VAL HA 1 60 VAL MG1 2.400 . 4.300 2.631 2.016 3.212 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
491 1 60 VAL HA 1 60 VAL MG2 2.400 . 4.300 2.376 2.122 3.082 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
492 1 60 VAL H 1 60 VAL MG2 2.400 . 4.600 2.998 2.207 3.882 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
493 1 60 VAL H 1 60 VAL MG1 2.900 . 6.300 3.591 2.858 3.930 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
494 1 60 VAL HA 1 61 GLU H 2.400 . 3.600 2.705 2.119 3.670 0.070 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
495 1 60 VAL HB 1 61 GLU H 2.900 . 5.300 3.895 2.438 4.582 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
496 1 60 VAL MG1 1 61 GLU H 2.400 . 4.600 2.805 2.051 3.967 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
497 1 60 VAL MG2 1 61 GLU H 2.900 . 6.300 3.900 2.345 4.421 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
498 1 60 VAL MG1 1 63 GLU H 3.500 . 7.300 4.397 2.465 5.969 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
499 1 61 GLU H 1 61 GLU HB3 2.400 . 3.600 3.211 2.557 3.757 0.157 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
500 1 61 GLU H 1 61 GLU HB2 2.400 . 3.600 3.250 2.427 3.580 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
501 1 61 GLU HA 1 61 GLU HB2 2.900 . 3.300 2.544 2.440 2.676 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
502 1 61 GLU HA 1 62 GLY H 2.400 . 3.600 2.792 2.090 3.607 0.007 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
503 1 61 GLU HB2 1 64 LYS H 3.500 . 6.300 6.294 5.735 6.448 0.148 17 0 "[ . 1 . 2 . 3 . 4 ]" 1
504 1 61 GLU QG 1 64 LYS H 2.900 . 6.300 5.348 4.724 5.798 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
505 1 62 GLY HA3 1 63 GLU H 2.900 . 5.300 3.300 2.610 3.694 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
506 1 62 GLY HA2 1 63 GLU H 2.900 . 5.300 2.953 2.303 3.620 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
507 1 62 GLY H 1 63 GLU H 2.900 . 5.300 2.537 1.850 3.735 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
508 1 63 GLU H 1 63 GLU HB3 2.400 . 3.600 2.772 2.362 3.616 0.016 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
509 1 63 GLU H 1 63 GLU HB2 2.400 . 3.600 2.946 2.475 3.498 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
510 1 63 GLU HA 1 64 LYS H 2.400 . 3.600 3.420 2.861 3.689 0.089 33 0 "[ . 1 . 2 . 3 . 4 ]" 1
511 1 63 GLU QB 1 64 LYS H 2.900 . 6.300 2.239 1.771 2.843 0.029 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
512 1 64 LYS HA 1 65 CYS H 2.100 . 3.000 2.855 2.337 3.278 0.278 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
513 1 64 LYS QB 1 65 CYS H 2.900 . 6.300 2.617 1.810 3.559 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
514 1 64 LYS QG 1 65 CYS H 2.900 . 6.300 2.032 1.707 3.460 0.093 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
515 1 64 LYS QD 1 65 CYS H 2.400 . 4.600 3.235 1.996 4.209 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
516 1 65 CYS H 1 65 CYS HB3 2.400 . 3.600 2.478 2.135 2.780 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
517 1 65 CYS H 1 65 CYS HB2 2.400 . 3.600 2.917 2.410 3.534 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
518 1 65 CYS HA 1 65 CYS HB3 2.900 . 5.300 3.076 3.037 3.110 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
519 1 65 CYS HA 1 65 CYS HB2 2.400 . 3.600 2.494 2.396 2.631 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
520 1 65 CYS HA 1 66 HIS H 2.100 . 3.000 2.304 2.077 2.471 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
521 1 65 CYS HB2 1 66 HIS H 2.900 . 5.300 4.240 3.833 4.585 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
522 1 66 HIS HA 1 67 SER H 2.100 . 3.000 2.624 2.192 3.156 0.156 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
523 1 66 HIS QB 1 67 SER H 2.400 . 4.600 2.730 1.772 4.167 0.028 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 165
_Distance_constraint_stats_list.Viol_total 629.170
_Distance_constraint_stats_list.Viol_max 0.245
_Distance_constraint_stats_list.Viol_rms 0.0441
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.0908
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 GLY 0.331 0.055 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 ILE 12.924 0.245 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 SER 0.150 0.043 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 GLY 0.376 0.085 27 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 ASP 0.347 0.060 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 THR 0.186 0.056 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 LEU 0.376 0.085 27 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 LYS 0.197 0.060 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 GLU 0.186 0.056 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 SER 0.051 0.038 6 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 HIS 0.089 0.049 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 47 CYS 12.924 0.245 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 48 TRP 0.089 0.049 29 0 "[ . 1 . 2 . 3 . 4 ]"
1 49 CYS 0.331 0.055 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 50 ASN 0.051 0.038 6 0 "[ . 1 . 2 . 3 . 4 ]"
1 53 PRO 0.678 0.083 1 0 "[ . 1 . 2 . 3 . 4 ]"
1 56 VAL 0.678 0.083 1 0 "[ . 1 . 2 . 3 . 4 ]"
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 6 ILE H 1 47 CYS O 1.500 . 2.300 1.751 1.632 2.056 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
2 1 6 ILE N 1 47 CYS O 2.500 2.500 3.300 2.689 2.584 2.856 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
3 1 20 SER O 1 24 ASP H 1.500 . 2.300 1.925 1.649 2.343 0.043 14 0 "[ . 1 . 2 . 3 . 4 ]" 2
4 1 20 SER O 1 24 ASP N 2.500 2.500 3.300 2.871 2.665 3.285 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
5 1 22 GLY O 1 26 LEU H 1.500 . 2.300 2.095 1.777 2.385 0.085 27 0 "[ . 1 . 2 . 3 . 4 ]" 2
6 1 22 GLY O 1 26 LEU N 2.500 2.500 3.300 3.051 2.763 3.324 0.024 27 0 "[ . 1 . 2 . 3 . 4 ]" 2
7 1 23 CYS O 1 27 CYS H 1.500 . 2.300 1.730 1.635 1.996 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
8 1 23 CYS O 1 27 CYS N 2.500 2.500 3.300 2.719 2.639 2.935 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
9 1 24 ASP O 1 28 LYS H 1.500 . 2.300 2.076 1.725 2.360 0.060 16 0 "[ . 1 . 2 . 3 . 4 ]" 2
10 1 24 ASP O 1 28 LYS N 2.500 2.500 3.300 3.004 2.720 3.284 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
11 1 25 THR O 1 29 GLU H 1.500 . 2.300 2.081 1.817 2.356 0.056 19 0 "[ . 1 . 2 . 3 . 4 ]" 2
12 1 25 THR O 1 29 GLU N 2.500 2.500 3.300 3.048 2.810 3.311 0.011 19 0 "[ . 1 . 2 . 3 . 4 ]" 2
13 1 6 ILE O 1 47 CYS H 1.500 . 2.300 2.462 2.367 2.545 0.245 25 0 "[ . 1 . 2 . 3 . 4 ]" 2
14 1 6 ILE O 1 47 CYS N 2.500 2.500 3.300 3.446 3.359 3.497 0.197 25 0 "[ . 1 . 2 . 3 . 4 ]" 2
15 1 36 HIS O 1 48 TRP H 1.500 . 2.300 1.967 1.704 2.349 0.049 29 0 "[ . 1 . 2 . 3 . 4 ]" 2
16 1 36 HIS O 1 48 TRP N 2.500 2.500 3.300 2.907 2.705 3.256 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
17 1 4 GLY O 1 49 CYS H 1.500 . 2.300 2.151 1.826 2.355 0.055 14 0 "[ . 1 . 2 . 3 . 4 ]" 2
18 1 4 GLY O 1 49 CYS N 2.500 2.500 3.300 3.120 2.831 3.313 0.013 39 0 "[ . 1 . 2 . 3 . 4 ]" 2
19 1 34 SER O 1 50 ASN H 1.500 . 2.300 1.961 1.738 2.338 0.038 6 0 "[ . 1 . 2 . 3 . 4 ]" 2
20 1 34 SER O 1 50 ASN N 2.500 2.500 3.300 2.916 2.735 3.260 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
21 1 53 PRO O 1 56 VAL H 1.500 . 2.300 2.257 1.999 2.383 0.083 1 0 "[ . 1 . 2 . 3 . 4 ]" 2
22 1 53 PRO O 1 56 VAL N 2.500 2.500 3.300 3.182 2.995 3.309 0.009 7 0 "[ . 1 . 2 . 3 . 4 ]" 2
23 1 48 TRP HE1 1 50 ASN OD1 1.500 . 2.300 1.721 1.643 1.978 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
24 1 48 TRP NE1 1 50 ASN OD1 2.500 2.500 3.300 2.703 2.642 2.922 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 2
stop_
save_
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