NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
404018 |
1wwn   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wwn
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 516
_Distance_constraint_stats_list.Viol_count 1153
_Distance_constraint_stats_list.Viol_total 1553.059
_Distance_constraint_stats_list.Viol_max 1.204
_Distance_constraint_stats_list.Viol_rms 0.0352
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0673
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 LYS 0.121 0.102 9 0 "[ . 1 . 2]"
1 2 LYS 2.870 0.231 8 0 "[ . 1 . 2]"
1 3 ASN 7.187 0.397 18 0 "[ . 1 . 2]"
1 4 GLY 1.736 0.175 7 0 "[ . 1 . 2]"
1 5 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 0.312 0.077 6 0 "[ . 1 . 2]"
1 7 VAL 5.033 0.337 13 0 "[ . 1 . 2]"
1 8 ASP 1.231 0.254 13 0 "[ . 1 . 2]"
1 9 SER 1.025 0.161 5 0 "[ . 1 . 2]"
1 10 SER 0.243 0.086 2 0 "[ . 1 . 2]"
1 11 GLY 6.343 0.337 13 0 "[ . 1 . 2]"
1 12 LYS 0.386 0.108 1 0 "[ . 1 . 2]"
1 13 VAL 0.031 0.031 10 0 "[ . 1 . 2]"
1 14 SER 0.031 0.031 10 0 "[ . 1 . 2]"
1 15 GLU 0.292 0.116 1 0 "[ . 1 . 2]"
1 16 CYS 0.204 0.040 14 0 "[ . 1 . 2]"
1 17 LEU 0.043 0.034 1 0 "[ . 1 . 2]"
1 18 LEU 0.238 0.040 14 0 "[ . 1 . 2]"
1 19 ASN 1.403 0.102 14 0 "[ . 1 . 2]"
1 20 ASN 0.031 0.015 7 0 "[ . 1 . 2]"
1 21 TYR 0.174 0.026 2 0 "[ . 1 . 2]"
1 22 CYS 1.410 0.103 1 0 "[ . 1 . 2]"
1 23 ASN 3.633 0.278 4 0 "[ . 1 . 2]"
1 24 ASN 4.552 0.199 10 0 "[ . 1 . 2]"
1 25 ILE 1.887 0.103 1 0 "[ . 1 . 2]"
1 26 CYS 2.842 0.233 3 0 "[ . 1 . 2]"
1 27 THR 0.281 0.079 6 0 "[ . 1 . 2]"
1 28 LYS 0.309 0.044 12 0 "[ . 1 . 2]"
1 29 VAL 1.037 0.057 19 0 "[ . 1 . 2]"
1 30 TYR 4.277 0.236 12 0 "[ . 1 . 2]"
1 31 TYR 0.038 0.011 2 0 "[ . 1 . 2]"
1 32 ALA 0.215 0.079 6 0 "[ . 1 . 2]"
1 33 THR 0.796 0.067 7 0 "[ . 1 . 2]"
1 34 SER 0.612 0.103 8 0 "[ . 1 . 2]"
1 35 GLY 0.246 0.103 8 0 "[ . 1 . 2]"
1 36 TYR 0.458 0.092 7 0 "[ . 1 . 2]"
1 37 CYS 0.449 0.092 7 0 "[ . 1 . 2]"
1 38 CYS 0.059 0.023 12 0 "[ . 1 . 2]"
1 39 LEU 1.326 0.109 15 0 "[ . 1 . 2]"
1 40 LEU 1.025 0.071 12 0 "[ . 1 . 2]"
1 41 SER 0.030 0.019 18 0 "[ . 1 . 2]"
1 42 CYS 0.673 0.054 13 0 "[ . 1 . 2]"
1 43 TYR 0.024 0.018 16 0 "[ . 1 . 2]"
1 44 CYS 10.062 1.204 5 2 "[ - + 1 . 2]"
1 45 PHE 1.881 0.103 17 0 "[ . 1 . 2]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LEU 12.258 1.204 5 2 "[ - + 1 . 2]"
1 48 ASP 0.597 0.110 18 0 "[ . 1 . 2]"
1 49 ASP 1.126 0.157 7 0 "[ . 1 . 2]"
1 50 ASP 6.722 0.368 3 0 "[ . 1 . 2]"
1 51 LYS 6.510 0.368 3 0 "[ . 1 . 2]"
1 52 ALA 0.884 0.123 8 0 "[ . 1 . 2]"
1 53 VAL 2.205 0.113 10 0 "[ . 1 . 2]"
1 54 LEU 0.220 0.043 6 0 "[ . 1 . 2]"
1 55 LYS 1.112 0.084 6 0 "[ . 1 . 2]"
1 56 ILE 0.830 0.115 14 0 "[ . 1 . 2]"
1 57 LYS 1.996 0.089 9 0 "[ . 1 . 2]"
1 58 ASP 1.374 0.182 13 0 "[ . 1 . 2]"
1 59 ALA 1.546 0.083 17 0 "[ . 1 . 2]"
1 60 THR 1.256 0.089 9 0 "[ . 1 . 2]"
1 61 LYS 1.717 0.211 13 0 "[ . 1 . 2]"
1 62 SER 2.247 0.110 16 0 "[ . 1 . 2]"
1 63 TYR 0.006 0.003 15 0 "[ . 1 . 2]"
1 64 CYS 0.986 0.248 20 0 "[ . 1 . 2]"
1 65 ASP 1.691 0.248 20 0 "[ . 1 . 2]"
1 66 VAL 0.497 0.062 20 0 "[ . 1 . 2]"
1 67 GLN 3.775 0.151 4 0 "[ . 1 . 2]"
1 68 ILE 2.371 0.151 4 0 "[ . 1 . 2]"
1 69 ILE 0.143 0.048 2 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LYS H1 1 1 LYS HA . . 4.500 2.428 2.199 2.967 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS H1 1 1 LYS HB3 . . 4.300 3.774 2.452 4.177 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS H1 1 2 LYS H . . 3.700 3.026 2.182 3.802 0.102 9 0 "[ . 1 . 2]" 1
4 1 1 LYS HA 1 2 LYS H . . 3.700 2.966 2.172 3.703 0.003 8 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 2 LYS HB3 . . 4.100 3.198 2.773 3.532 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 2 LYS HG3 . . 3.800 2.020 1.898 2.629 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS H 1 47 LEU HG . . 5.000 5.137 5.040 5.231 0.231 8 0 "[ . 1 . 2]" 1
8 1 2 LYS HD3 1 43 TYR QE . . 6.100 5.463 4.424 5.602 . 0 0 "[ . 1 . 2]" 1
9 1 3 ASN HA 1 3 ASN HB3 . . 3.100 2.426 2.309 2.514 . 0 0 "[ . 1 . 2]" 1
10 1 3 ASN HA 1 3 ASN HD21 . . 4.400 4.513 4.406 4.592 0.192 9 0 "[ . 1 . 2]" 1
11 1 3 ASN HA 1 4 GLY H . . 2.900 2.240 2.000 2.399 . 0 0 "[ . 1 . 2]" 1
12 1 3 ASN HA 1 43 TYR QE . . 6.400 4.494 3.915 4.890 . 0 0 "[ . 1 . 2]" 1
13 1 3 ASN HA 1 45 PHE HA . . 3.800 2.412 2.165 3.138 . 0 0 "[ . 1 . 2]" 1
14 1 3 ASN HA 1 46 GLY H . . 3.800 2.810 2.010 3.465 . 0 0 "[ . 1 . 2]" 1
15 1 3 ASN HA 1 47 LEU H . . 5.000 3.260 2.222 4.224 . 0 0 "[ . 1 . 2]" 1
16 1 3 ASN HA 1 47 LEU HG . . 3.900 3.718 2.149 4.297 0.397 18 0 "[ . 1 . 2]" 1
17 1 3 ASN HA 1 47 LEU MD1 . . 6.000 2.920 1.822 5.076 . 0 0 "[ . 1 . 2]" 1
18 1 3 ASN HA 1 47 LEU MD2 . . 4.100 3.408 2.174 3.695 . 0 0 "[ . 1 . 2]" 1
19 1 3 ASN HB3 1 3 ASN HD21 . . 3.400 2.620 2.170 2.947 . 0 0 "[ . 1 . 2]" 1
20 1 3 ASN HB3 1 3 ASN HD22 . . 3.700 3.685 3.464 3.767 0.067 18 0 "[ . 1 . 2]" 1
21 1 3 ASN HB3 1 4 GLY H . . 3.900 3.606 2.723 4.075 0.175 7 0 "[ . 1 . 2]" 1
22 1 3 ASN HB3 1 43 TYR QE . . 4.900 3.560 2.515 4.386 . 0 0 "[ . 1 . 2]" 1
23 1 3 ASN HD21 1 43 TYR QE . . 6.800 3.184 2.129 4.901 . 0 0 "[ . 1 . 2]" 1
24 1 3 ASN HD21 1 45 PHE QD . . 5.100 3.154 2.516 3.988 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASN HD21 1 45 PHE QE . . 7.000 3.260 2.495 4.599 . 0 0 "[ . 1 . 2]" 1
26 1 4 GLY H 1 43 TYR QE . . 6.600 3.437 2.595 4.213 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLY H 1 44 CYS H . . 3.300 2.804 2.491 3.309 0.009 10 0 "[ . 1 . 2]" 1
28 1 4 GLY H 1 47 LEU MD2 . . 4.000 2.931 2.191 3.435 . 0 0 "[ . 1 . 2]" 1
29 1 4 GLY HA2 1 5 TYR H . . 3.200 2.591 2.348 3.200 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLY HA2 1 43 TYR QE . . 4.800 2.712 2.294 3.186 . 0 0 "[ . 1 . 2]" 1
31 1 4 GLY HA2 1 43 TYR QD . . 6.900 4.118 3.533 4.968 . 0 0 "[ . 1 . 2]" 1
32 1 4 GLY HA2 1 53 VAL HB . . 3.900 3.938 3.867 4.013 0.113 10 0 "[ . 1 . 2]" 1
33 1 4 GLY HA2 1 53 VAL MG1 . . 5.700 4.336 3.479 4.804 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLY HA2 1 56 ILE MD . . 5.000 2.789 1.940 3.700 . 0 0 "[ . 1 . 2]" 1
35 1 4 GLY HA3 1 5 TYR H . . 3.200 2.574 2.330 2.755 . 0 0 "[ . 1 . 2]" 1
36 1 4 GLY HA3 1 43 TYR QE . . 4.900 4.187 3.816 4.453 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLY HA3 1 43 TYR QD . . 7.000 5.162 4.521 5.991 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLY HA3 1 53 VAL MG2 . . 3.600 3.003 2.567 3.071 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR H 1 43 TYR QE . . 6.900 4.347 3.709 4.864 . 0 0 "[ . 1 . 2]" 1
40 1 5 TYR H 1 53 VAL HB . . 3.200 2.600 2.108 3.146 . 0 0 "[ . 1 . 2]" 1
41 1 5 TYR H 1 53 VAL MG1 . . 5.600 3.778 3.009 4.673 . 0 0 "[ . 1 . 2]" 1
42 1 5 TYR H 1 53 VAL MG2 . . 4.800 3.653 3.269 4.007 . 0 0 "[ . 1 . 2]" 1
43 1 5 TYR H 1 54 LEU H . . 5.000 3.175 2.361 3.688 . 0 0 "[ . 1 . 2]" 1
44 1 5 TYR HA 1 5 TYR QE . . 5.600 4.700 4.443 5.138 . 0 0 "[ . 1 . 2]" 1
45 1 5 TYR HA 1 5 TYR QD . . 4.400 2.442 2.169 2.993 . 0 0 "[ . 1 . 2]" 1
46 1 5 TYR HA 1 6 ALA H . . 2.800 2.125 2.042 2.244 . 0 0 "[ . 1 . 2]" 1
47 1 5 TYR HA 1 43 TYR HA . . 2.900 2.647 2.371 2.899 . 0 0 "[ . 1 . 2]" 1
48 1 5 TYR HA 1 43 TYR QD . . 7.000 3.633 2.950 4.462 . 0 0 "[ . 1 . 2]" 1
49 1 5 TYR HA 1 44 CYS H . . 4.300 3.566 3.000 4.053 . 0 0 "[ . 1 . 2]" 1
50 1 5 TYR HA 1 47 LEU MD2 . . 4.700 4.180 4.040 4.603 . 0 0 "[ . 1 . 2]" 1
51 1 5 TYR HA 1 56 ILE MG . . 6.000 4.437 3.512 5.016 . 0 0 "[ . 1 . 2]" 1
52 1 5 TYR HA 1 56 ILE MD . . 6.000 5.021 4.908 5.070 . 0 0 "[ . 1 . 2]" 1
53 1 5 TYR QE 1 38 CYS H . . 6.100 4.782 4.252 5.456 . 0 0 "[ . 1 . 2]" 1
54 1 5 TYR QE 1 41 SER H . . 5.500 4.783 4.315 4.950 . 0 0 "[ . 1 . 2]" 1
55 1 5 TYR QE 1 41 SER HA . . 7.000 5.281 5.054 5.780 . 0 0 "[ . 1 . 2]" 1
56 1 5 TYR QE 1 43 TYR H . . 7.000 4.649 4.032 5.333 . 0 0 "[ . 1 . 2]" 1
57 1 5 TYR QE 1 43 TYR HB3 . . 6.500 5.194 4.504 5.777 . 0 0 "[ . 1 . 2]" 1
58 1 5 TYR QE 1 43 TYR QE . . 9.000 4.380 2.889 5.417 . 0 0 "[ . 1 . 2]" 1
59 1 5 TYR QE 1 43 TYR QD . . 8.100 2.818 2.140 3.885 . 0 0 "[ . 1 . 2]" 1
60 1 5 TYR QE 1 56 ILE HB . . 6.200 4.168 3.175 5.148 . 0 0 "[ . 1 . 2]" 1
61 1 5 TYR QE 1 56 ILE MG . . 6.000 2.684 2.444 3.060 . 0 0 "[ . 1 . 2]" 1
62 1 5 TYR QE 1 56 ILE HG13 . . 7.000 5.634 4.968 6.201 . 0 0 "[ . 1 . 2]" 1
63 1 5 TYR QE 1 56 ILE MD . . 6.000 3.828 2.471 4.508 . 0 0 "[ . 1 . 2]" 1
64 1 5 TYR QE 1 57 LYS QZ . . 5.800 3.358 2.211 4.138 . 0 0 "[ . 1 . 2]" 1
65 1 5 TYR QE 1 60 THR MG . . 6.800 3.693 2.773 5.081 . 0 0 "[ . 1 . 2]" 1
66 1 5 TYR QD 1 6 ALA H . . 6.600 4.190 3.892 4.605 . 0 0 "[ . 1 . 2]" 1
67 1 5 TYR QD 1 13 VAL HB . . 7.000 5.417 4.950 6.256 . 0 0 "[ . 1 . 2]" 1
68 1 5 TYR QD 1 13 VAL MG1 . . 8.000 3.724 2.960 4.904 . 0 0 "[ . 1 . 2]" 1
69 1 5 TYR QD 1 41 SER H . . 6.900 5.687 5.095 6.053 . 0 0 "[ . 1 . 2]" 1
70 1 5 TYR QD 1 41 SER HA . . 7.000 5.250 4.968 5.636 . 0 0 "[ . 1 . 2]" 1
71 1 5 TYR QD 1 43 TYR HA . . 5.200 2.439 2.055 3.067 . 0 0 "[ . 1 . 2]" 1
72 1 5 TYR QD 1 43 TYR HB3 . . 6.400 4.864 4.333 5.373 . 0 0 "[ . 1 . 2]" 1
73 1 5 TYR QD 1 43 TYR QE . . 9.000 3.860 2.481 4.822 . 0 0 "[ . 1 . 2]" 1
74 1 5 TYR QD 1 43 TYR QD . . 9.000 2.214 2.027 2.658 . 0 0 "[ . 1 . 2]" 1
75 1 5 TYR QD 1 44 CYS H . . 7.000 4.220 3.524 4.716 . 0 0 "[ . 1 . 2]" 1
76 1 5 TYR QD 1 54 LEU H . . 6.800 4.350 3.857 4.606 . 0 0 "[ . 1 . 2]" 1
77 1 5 TYR QD 1 54 LEU HB3 . . 5.500 2.479 2.127 3.282 . 0 0 "[ . 1 . 2]" 1
78 1 5 TYR QD 1 54 LEU MD1 . . 6.800 4.294 3.747 4.739 . 0 0 "[ . 1 . 2]" 1
79 1 5 TYR QD 1 54 LEU MD2 . . 6.600 2.621 1.985 3.954 . 0 0 "[ . 1 . 2]" 1
80 1 5 TYR QD 1 56 ILE HB . . 6.300 4.939 4.125 5.665 . 0 0 "[ . 1 . 2]" 1
81 1 5 TYR QD 1 56 ILE MG . . 6.100 2.744 2.315 3.066 . 0 0 "[ . 1 . 2]" 1
82 1 5 TYR QD 1 56 ILE MD . . 6.100 3.799 2.819 4.439 . 0 0 "[ . 1 . 2]" 1
83 1 5 TYR QD 1 57 LYS QZ . . 7.700 5.198 4.001 5.744 . 0 0 "[ . 1 . 2]" 1
84 1 6 ALA H 1 6 ALA MB . . 3.500 2.294 2.110 2.426 . 0 0 "[ . 1 . 2]" 1
85 1 6 ALA H 1 7 VAL H . . 5.000 4.589 4.409 4.699 . 0 0 "[ . 1 . 2]" 1
86 1 6 ALA H 1 43 TYR HA . . 4.400 3.721 3.264 4.323 . 0 0 "[ . 1 . 2]" 1
87 1 6 ALA H 1 44 CYS H . . 5.000 4.128 3.746 4.892 . 0 0 "[ . 1 . 2]" 1
88 1 6 ALA HA 1 7 VAL H . . 3.000 2.221 2.092 2.318 . 0 0 "[ . 1 . 2]" 1
89 1 6 ALA HA 1 53 VAL HA . . 3.400 3.277 2.905 3.477 0.077 6 0 "[ . 1 . 2]" 1
90 1 6 ALA MB 1 7 VAL H . . 3.900 2.981 2.746 3.314 . 0 0 "[ . 1 . 2]" 1
91 1 6 ALA MB 1 30 TYR QE . . 7.100 2.996 2.607 3.664 . 0 0 "[ . 1 . 2]" 1
92 1 6 ALA MB 1 30 TYR QD . . 7.200 2.870 2.116 3.431 . 0 0 "[ . 1 . 2]" 1
93 1 7 VAL H 1 7 VAL MG1 . . 4.500 3.120 2.436 3.460 . 0 0 "[ . 1 . 2]" 1
94 1 7 VAL H 1 7 VAL MG2 . . 3.500 2.317 2.009 2.641 . 0 0 "[ . 1 . 2]" 1
95 1 7 VAL H 1 8 ASP H . . 4.700 4.358 4.147 4.522 . 0 0 "[ . 1 . 2]" 1
96 1 7 VAL H 1 52 ALA MB . . 6.000 4.879 3.826 5.073 . 0 0 "[ . 1 . 2]" 1
97 1 7 VAL H 1 53 VAL HA . . 4.000 3.789 3.083 4.078 0.078 7 0 "[ . 1 . 2]" 1
98 1 7 VAL H 1 54 LEU H . . 5.000 4.762 4.200 5.016 0.016 14 0 "[ . 1 . 2]" 1
99 1 7 VAL HB 1 8 ASP H . . 3.100 2.737 2.359 3.137 0.037 18 0 "[ . 1 . 2]" 1
100 1 7 VAL HB 1 11 GLY H . . 3.000 2.810 2.136 3.079 0.079 12 0 "[ . 1 . 2]" 1
101 1 7 VAL HB 1 11 GLY HA3 . . 3.100 3.231 2.205 3.437 0.337 13 0 "[ . 1 . 2]" 1
102 1 7 VAL MG1 1 11 GLY H . . 6.000 4.062 3.593 4.507 . 0 0 "[ . 1 . 2]" 1
103 1 7 VAL MG1 1 11 GLY HA3 . . 4.600 3.270 2.025 3.877 . 0 0 "[ . 1 . 2]" 1
104 1 7 VAL MG2 1 8 ASP H . . 5.300 3.779 3.471 4.095 . 0 0 "[ . 1 . 2]" 1
105 1 7 VAL MG2 1 11 GLY H . . 5.800 3.535 2.003 4.373 . 0 0 "[ . 1 . 2]" 1
106 1 7 VAL MG2 1 11 GLY HA3 . . 3.900 3.296 3.255 3.338 . 0 0 "[ . 1 . 2]" 1
107 1 7 VAL MG2 1 52 ALA H . . 6.000 4.340 3.244 5.031 . 0 0 "[ . 1 . 2]" 1
108 1 7 VAL MG2 1 53 VAL HA . . 4.400 3.275 2.391 3.736 . 0 0 "[ . 1 . 2]" 1
109 1 8 ASP H 1 8 ASP HB3 . . 3.100 2.844 2.290 3.354 0.254 13 0 "[ . 1 . 2]" 1
110 1 8 ASP HA 1 30 TYR QE . . 7.000 3.525 2.203 5.204 . 0 0 "[ . 1 . 2]" 1
111 1 8 ASP HB3 1 9 SER H . . 3.400 2.311 1.913 3.529 0.129 3 0 "[ . 1 . 2]" 1
112 1 9 SER H 1 9 SER HA . . 2.900 2.892 2.809 2.967 0.067 4 0 "[ . 1 . 2]" 1
113 1 9 SER H 1 9 SER HB3 . . 3.200 2.901 2.323 3.361 0.161 5 0 "[ . 1 . 2]" 1
114 1 9 SER HA 1 10 SER H . . 3.600 3.153 2.430 3.606 0.006 19 0 "[ . 1 . 2]" 1
115 1 10 SER H 1 11 GLY H . . 2.500 2.300 1.937 2.586 0.086 2 0 "[ . 1 . 2]" 1
116 1 10 SER HA 1 11 GLY H . . 4.900 3.435 2.362 3.647 . 0 0 "[ . 1 . 2]" 1
117 1 11 GLY H 1 11 GLY HA2 . . 2.900 2.445 2.213 2.856 . 0 0 "[ . 1 . 2]" 1
118 1 11 GLY H 1 11 GLY HA3 . . 2.800 2.855 2.783 2.941 0.141 18 0 "[ . 1 . 2]" 1
119 1 11 GLY H 1 12 LYS H . . 2.700 2.501 1.995 2.808 0.108 1 0 "[ . 1 . 2]" 1
120 1 11 GLY HA2 1 12 LYS H . . 4.100 2.937 2.291 3.570 . 0 0 "[ . 1 . 2]" 1
121 1 11 GLY HA3 1 12 LYS H . . 3.900 3.482 2.731 3.601 . 0 0 "[ . 1 . 2]" 1
122 1 12 LYS HA 1 13 VAL H . . 3.900 2.315 2.172 2.507 . 0 0 "[ . 1 . 2]" 1
123 1 13 VAL H 1 13 VAL MG1 . . 3.700 2.372 2.037 3.118 . 0 0 "[ . 1 . 2]" 1
124 1 13 VAL H 1 13 VAL MG2 . . 3.800 2.131 1.981 2.421 . 0 0 "[ . 1 . 2]" 1
125 1 13 VAL HA 1 14 SER H . . 4.400 2.248 2.073 2.632 . 0 0 "[ . 1 . 2]" 1
126 1 13 VAL HB 1 14 SER H . . 3.300 2.910 2.131 3.331 0.031 10 0 "[ . 1 . 2]" 1
127 1 13 VAL HB 1 41 SER HA . . 5.000 2.588 2.200 3.611 . 0 0 "[ . 1 . 2]" 1
128 1 13 VAL MG1 1 14 SER H . . 5.400 3.837 3.657 4.004 . 0 0 "[ . 1 . 2]" 1
129 1 13 VAL MG1 1 41 SER HA . . 6.000 3.485 2.587 4.179 . 0 0 "[ . 1 . 2]" 1
130 1 13 VAL MG2 1 14 SER H . . 4.800 3.814 3.026 4.049 . 0 0 "[ . 1 . 2]" 1
131 1 14 SER H 1 42 CYS H . . 5.000 3.675 2.744 4.200 . 0 0 "[ . 1 . 2]" 1
132 1 14 SER HA 1 21 TYR QE . . 5.500 4.346 2.937 4.932 . 0 0 "[ . 1 . 2]" 1
133 1 15 GLU H 1 15 GLU HB3 . . 3.000 2.641 2.015 3.116 0.116 1 0 "[ . 1 . 2]" 1
134 1 15 GLU HB3 1 16 CYS H . . 3.700 2.164 1.971 2.596 . 0 0 "[ . 1 . 2]" 1
135 1 16 CYS HB3 1 17 LEU H . . 5.000 3.915 3.533 4.626 . 0 0 "[ . 1 . 2]" 1
136 1 16 CYS HB3 1 18 LEU H . . 5.000 4.781 4.189 5.040 0.040 14 0 "[ . 1 . 2]" 1
137 1 16 CYS HB3 1 21 TYR QD . . 6.200 3.150 2.406 4.293 . 0 0 "[ . 1 . 2]" 1
138 1 17 LEU H 1 17 LEU HB3 . . 3.800 3.256 2.692 3.787 . 0 0 "[ . 1 . 2]" 1
139 1 17 LEU H 1 17 LEU HG . . 2.900 2.253 1.999 2.909 0.009 14 0 "[ . 1 . 2]" 1
140 1 17 LEU H 1 17 LEU MD2 . . 5.000 2.734 1.817 3.846 . 0 0 "[ . 1 . 2]" 1
141 1 17 LEU H 1 18 LEU H . . 2.600 2.205 1.992 2.634 0.034 1 0 "[ . 1 . 2]" 1
142 1 17 LEU HA 1 18 LEU H . . 5.000 3.632 3.574 3.673 . 0 0 "[ . 1 . 2]" 1
143 1 18 LEU H 1 18 LEU HG . . 3.000 2.161 2.018 2.355 . 0 0 "[ . 1 . 2]" 1
144 1 18 LEU H 1 18 LEU MD1 . . 4.300 3.646 3.595 3.683 . 0 0 "[ . 1 . 2]" 1
145 1 18 LEU H 1 18 LEU MD2 . . 4.100 2.560 1.975 3.439 . 0 0 "[ . 1 . 2]" 1
146 1 18 LEU MD1 1 19 ASN H . . 6.000 4.856 3.389 5.067 . 0 0 "[ . 1 . 2]" 1
147 1 19 ASN H 1 19 ASN HB3 . . 3.500 2.901 2.440 3.602 0.102 14 0 "[ . 1 . 2]" 1
148 1 19 ASN H 1 19 ASN HD22 . . 5.000 4.593 4.224 5.001 0.001 3 0 "[ . 1 . 2]" 1
149 1 19 ASN H 1 20 ASN H . . 5.000 3.234 2.574 3.725 . 0 0 "[ . 1 . 2]" 1
150 1 19 ASN HA 1 20 ASN H . . 3.900 3.569 3.546 3.594 . 0 0 "[ . 1 . 2]" 1
151 1 19 ASN HA 1 22 CYS H . . 4.500 3.568 3.220 3.972 . 0 0 "[ . 1 . 2]" 1
152 1 19 ASN HA 1 36 TYR HA . . 4.000 2.724 2.251 3.672 . 0 0 "[ . 1 . 2]" 1
153 1 19 ASN HB3 1 19 ASN HD21 . . 3.300 2.676 2.563 2.788 . 0 0 "[ . 1 . 2]" 1
154 1 19 ASN HB3 1 19 ASN HD22 . . 3.600 3.645 3.615 3.677 0.077 4 0 "[ . 1 . 2]" 1
155 1 20 ASN H 1 21 TYR H . . 3.900 2.962 2.839 3.132 . 0 0 "[ . 1 . 2]" 1
156 1 20 ASN HA 1 21 TYR H . . 4.100 3.580 3.534 3.618 . 0 0 "[ . 1 . 2]" 1
157 1 20 ASN HA 1 23 ASN H . . 3.700 3.571 3.190 3.715 0.015 7 0 "[ . 1 . 2]" 1
158 1 20 ASN HA 1 24 ASN H . . 4.600 3.908 3.676 4.125 . 0 0 "[ . 1 . 2]" 1
159 1 21 TYR H 1 21 TYR HB3 . . 2.800 2.297 2.150 2.450 . 0 0 "[ . 1 . 2]" 1
160 1 21 TYR HA 1 22 CYS H . . 3.600 3.603 3.575 3.626 0.026 2 0 "[ . 1 . 2]" 1
161 1 21 TYR HA 1 24 ASN H . . 4.400 3.680 3.365 3.875 . 0 0 "[ . 1 . 2]" 1
162 1 21 TYR QE 1 25 ILE MG . . 7.400 4.167 3.864 4.506 . 0 0 "[ . 1 . 2]" 1
163 1 21 TYR QE 1 25 ILE HG13 . . 5.900 3.007 2.685 3.226 . 0 0 "[ . 1 . 2]" 1
164 1 21 TYR QE 1 25 ILE MD . . 6.300 2.749 2.427 3.344 . 0 0 "[ . 1 . 2]" 1
165 1 21 TYR QD 1 25 ILE MD . . 7.800 3.743 3.371 4.295 . 0 0 "[ . 1 . 2]" 1
166 1 22 CYS H 1 22 CYS HB3 . . 3.300 3.127 2.369 3.387 0.087 3 0 "[ . 1 . 2]" 1
167 1 22 CYS H 1 23 ASN H . . 3.600 2.768 2.549 3.048 . 0 0 "[ . 1 . 2]" 1
168 1 22 CYS HA 1 25 ILE H . . 5.000 3.648 3.285 3.948 . 0 0 "[ . 1 . 2]" 1
169 1 22 CYS HA 1 25 ILE HB . . 2.900 2.895 2.616 3.003 0.103 1 0 "[ . 1 . 2]" 1
170 1 22 CYS HB3 1 23 ASN H . . 3.600 2.679 2.163 3.100 . 0 0 "[ . 1 . 2]" 1
171 1 22 CYS HB3 1 36 TYR H . . 3.700 2.986 2.506 3.717 0.017 7 0 "[ . 1 . 2]" 1
172 1 22 CYS HB3 1 36 TYR HA . . 2.900 2.447 2.013 2.913 0.013 17 0 "[ . 1 . 2]" 1
173 1 23 ASN H 1 23 ASN HD22 . . 5.000 4.945 3.419 5.278 0.278 4 0 "[ . 1 . 2]" 1
174 1 23 ASN H 1 24 ASN H . . 3.000 2.968 2.769 3.048 0.048 4 0 "[ . 1 . 2]" 1
175 1 23 ASN HA 1 24 ASN H . . 4.500 3.653 3.622 3.682 . 0 0 "[ . 1 . 2]" 1
176 1 23 ASN HA 1 26 CYS H . . 5.000 3.708 3.492 4.104 . 0 0 "[ . 1 . 2]" 1
177 1 23 ASN HA 1 26 CYS HB3 . . 3.400 3.443 3.237 3.583 0.183 3 0 "[ . 1 . 2]" 1
178 1 24 ASN H 1 24 ASN HA . . 3.000 2.714 2.684 2.761 . 0 0 "[ . 1 . 2]" 1
179 1 24 ASN H 1 24 ASN HB3 . . 2.700 2.748 2.723 2.801 0.101 9 0 "[ . 1 . 2]" 1
180 1 24 ASN H 1 24 ASN HD22 . . 5.000 5.164 5.112 5.199 0.199 10 0 "[ . 1 . 2]" 1
181 1 24 ASN HA 1 25 ILE H . . 3.800 3.625 3.598 3.654 . 0 0 "[ . 1 . 2]" 1
182 1 24 ASN HA 1 28 LYS H . . 5.000 4.137 3.984 4.266 . 0 0 "[ . 1 . 2]" 1
183 1 24 ASN HD21 1 27 THR MG . . 5.600 4.291 3.861 4.687 . 0 0 "[ . 1 . 2]" 1
184 1 25 ILE H 1 25 ILE HA . . 2.900 2.827 2.806 2.844 . 0 0 "[ . 1 . 2]" 1
185 1 25 ILE H 1 25 ILE HB . . 2.600 2.338 2.286 2.422 . 0 0 "[ . 1 . 2]" 1
186 1 25 ILE H 1 25 ILE MG . . 4.400 3.696 3.679 3.712 . 0 0 "[ . 1 . 2]" 1
187 1 25 ILE H 1 25 ILE HG13 . . 3.200 3.253 3.237 3.276 0.076 2 0 "[ . 1 . 2]" 1
188 1 25 ILE H 1 25 ILE MD . . 4.400 3.511 3.410 3.584 . 0 0 "[ . 1 . 2]" 1
189 1 25 ILE H 1 26 CYS H . . 3.200 2.665 2.565 2.798 . 0 0 "[ . 1 . 2]" 1
190 1 25 ILE HA 1 26 CYS H . . 4.400 3.516 3.463 3.572 . 0 0 "[ . 1 . 2]" 1
191 1 25 ILE HA 1 28 LYS H . . 3.500 3.456 3.247 3.544 0.044 12 0 "[ . 1 . 2]" 1
192 1 25 ILE HA 1 30 TYR QE . . 6.500 5.457 4.219 5.818 . 0 0 "[ . 1 . 2]" 1
193 1 25 ILE HB 1 26 CYS H . . 3.100 2.435 2.162 2.607 . 0 0 "[ . 1 . 2]" 1
194 1 25 ILE HB 1 30 TYR QE . . 6.200 4.706 3.909 5.406 . 0 0 "[ . 1 . 2]" 1
195 1 25 ILE MG 1 26 CYS H . . 4.700 3.230 2.827 3.450 . 0 0 "[ . 1 . 2]" 1
196 1 25 ILE MG 1 30 TYR H . . 6.000 4.425 3.837 4.845 . 0 0 "[ . 1 . 2]" 1
197 1 25 ILE MG 1 30 TYR QE . . 7.100 2.458 2.058 2.893 . 0 0 "[ . 1 . 2]" 1
198 1 25 ILE MD 1 30 TYR QE . . 7.700 5.051 4.226 5.530 . 0 0 "[ . 1 . 2]" 1
199 1 26 CYS H 1 26 CYS HB3 . . 3.600 3.343 3.133 3.608 0.008 3 0 "[ . 1 . 2]" 1
200 1 26 CYS H 1 27 THR H . . 3.900 2.914 2.740 3.154 . 0 0 "[ . 1 . 2]" 1
201 1 26 CYS HA 1 30 TYR H . . 3.800 3.246 2.867 3.815 0.015 9 0 "[ . 1 . 2]" 1
202 1 26 CYS HA 1 30 TYR QD . . 4.600 2.145 2.017 2.298 . 0 0 "[ . 1 . 2]" 1
203 1 26 CYS HB3 1 27 THR H . . 3.700 3.138 2.939 3.475 . 0 0 "[ . 1 . 2]" 1
204 1 26 CYS HB3 1 44 CYS HB3 . . 3.400 3.470 3.095 3.633 0.233 3 0 "[ . 1 . 2]" 1
205 1 27 THR H 1 27 THR MG . . 3.500 2.213 1.927 2.752 . 0 0 "[ . 1 . 2]" 1
206 1 27 THR H 1 28 LYS H . . 3.500 2.626 2.523 2.714 . 0 0 "[ . 1 . 2]" 1
207 1 27 THR HA 1 27 THR HB . . 2.600 2.425 2.135 2.641 0.041 4 0 "[ . 1 . 2]" 1
208 1 27 THR HA 1 28 LYS H . . 5.000 3.583 3.521 3.634 . 0 0 "[ . 1 . 2]" 1
209 1 27 THR HB 1 32 ALA H . . 5.000 4.514 4.241 5.079 0.079 6 0 "[ . 1 . 2]" 1
210 1 27 THR MG 1 28 LYS H . . 6.000 2.640 2.221 3.923 . 0 0 "[ . 1 . 2]" 1
211 1 27 THR MG 1 32 ALA H . . 6.000 4.950 4.110 5.122 . 0 0 "[ . 1 . 2]" 1
212 1 28 LYS H 1 28 LYS HA . . 2.900 2.789 2.733 2.866 . 0 0 "[ . 1 . 2]" 1
213 1 28 LYS H 1 28 LYS HB3 . . 3.200 2.634 2.410 3.216 0.016 9 0 "[ . 1 . 2]" 1
214 1 28 LYS H 1 29 VAL H . . 3.000 2.915 2.739 3.028 0.028 10 0 "[ . 1 . 2]" 1
215 1 28 LYS H 1 30 TYR H . . 5.000 4.430 4.054 4.660 . 0 0 "[ . 1 . 2]" 1
216 1 28 LYS HA 1 29 VAL H . . 4.000 3.643 3.612 3.675 . 0 0 "[ . 1 . 2]" 1
217 1 28 LYS HB3 1 29 VAL H . . 3.600 2.546 2.375 2.741 . 0 0 "[ . 1 . 2]" 1
218 1 29 VAL H 1 29 VAL HA . . 2.900 2.902 2.854 2.956 0.056 9 0 "[ . 1 . 2]" 1
219 1 29 VAL H 1 29 VAL HB . . 3.100 2.170 2.091 2.434 . 0 0 "[ . 1 . 2]" 1
220 1 29 VAL H 1 29 VAL MG1 . . 4.000 3.532 3.472 3.580 . 0 0 "[ . 1 . 2]" 1
221 1 29 VAL H 1 29 VAL MG2 . . 4.300 2.441 2.030 2.878 . 0 0 "[ . 1 . 2]" 1
222 1 29 VAL H 1 30 TYR H . . 2.800 2.359 2.151 2.563 . 0 0 "[ . 1 . 2]" 1
223 1 29 VAL H 1 30 TYR QD . . 7.000 3.767 3.009 4.744 . 0 0 "[ . 1 . 2]" 1
224 1 29 VAL H 1 31 TYR H . . 4.200 3.623 3.389 3.836 . 0 0 "[ . 1 . 2]" 1
225 1 29 VAL HA 1 30 TYR H . . 3.600 3.634 3.586 3.657 0.057 19 0 "[ . 1 . 2]" 1
226 1 29 VAL HA 1 30 TYR HA . . 5.000 4.648 4.550 4.715 . 0 0 "[ . 1 . 2]" 1
227 1 29 VAL HA 1 30 TYR QD . . 6.900 4.945 4.486 5.382 . 0 0 "[ . 1 . 2]" 1
228 1 29 VAL HA 1 31 TYR H . . 5.000 4.610 4.006 5.011 0.011 2 0 "[ . 1 . 2]" 1
229 1 29 VAL HA 1 31 TYR QE . . 7.000 3.798 2.740 6.246 . 0 0 "[ . 1 . 2]" 1
230 1 29 VAL HB 1 30 TYR H . . 2.800 2.492 2.208 2.809 0.009 1 0 "[ . 1 . 2]" 1
231 1 29 VAL HB 1 30 TYR QE . . 5.100 3.205 2.594 4.372 . 0 0 "[ . 1 . 2]" 1
232 1 29 VAL HB 1 30 TYR QD . . 5.000 2.879 2.184 3.783 . 0 0 "[ . 1 . 2]" 1
233 1 29 VAL MG1 1 30 TYR H . . 4.500 3.091 2.771 3.503 . 0 0 "[ . 1 . 2]" 1
234 1 29 VAL MG1 1 30 TYR QE . . 7.300 2.759 2.243 3.371 . 0 0 "[ . 1 . 2]" 1
235 1 29 VAL MG1 1 30 TYR QD . . 6.600 2.859 2.486 3.177 . 0 0 "[ . 1 . 2]" 1
236 1 29 VAL MG2 1 30 TYR H . . 4.800 3.906 3.612 4.059 . 0 0 "[ . 1 . 2]" 1
237 1 29 VAL MG2 1 30 TYR QE . . 6.600 3.889 3.378 4.912 . 0 0 "[ . 1 . 2]" 1
238 1 29 VAL MG2 1 30 TYR QD . . 6.800 4.253 3.862 4.784 . 0 0 "[ . 1 . 2]" 1
239 1 30 TYR H 1 30 TYR HB3 . . 3.300 3.477 3.434 3.536 0.236 12 0 "[ . 1 . 2]" 1
240 1 30 TYR H 1 30 TYR QD . . 5.400 2.498 1.964 3.175 . 0 0 "[ . 1 . 2]" 1
241 1 30 TYR H 1 31 TYR H . . 2.700 2.430 2.090 2.710 0.010 7 0 "[ . 1 . 2]" 1
242 1 30 TYR H 1 32 ALA H . . 5.000 3.922 3.542 4.262 . 0 0 "[ . 1 . 2]" 1
243 1 30 TYR HA 1 30 TYR QE . . 5.600 4.676 4.245 5.118 . 0 0 "[ . 1 . 2]" 1
244 1 30 TYR HA 1 30 TYR QD . . 4.400 2.800 2.222 3.276 . 0 0 "[ . 1 . 2]" 1
245 1 30 TYR HA 1 31 TYR H . . 4.000 3.422 3.100 3.531 . 0 0 "[ . 1 . 2]" 1
246 1 30 TYR QE 1 32 ALA MB . . 8.000 5.961 5.817 6.017 . 0 0 "[ . 1 . 2]" 1
247 1 30 TYR QD 1 32 ALA MB . . 8.000 4.311 4.124 4.681 . 0 0 "[ . 1 . 2]" 1
248 1 31 TYR H 1 31 TYR HA . . 2.700 2.253 2.229 2.286 . 0 0 "[ . 1 . 2]" 1
249 1 31 TYR H 1 32 ALA H . . 3.200 2.623 2.135 3.041 . 0 0 "[ . 1 . 2]" 1
250 1 31 TYR HA 1 32 ALA H . . 3.400 2.903 2.521 3.278 . 0 0 "[ . 1 . 2]" 1
251 1 32 ALA H 1 32 ALA MB . . 3.500 2.116 1.992 2.256 . 0 0 "[ . 1 . 2]" 1
252 1 32 ALA H 1 47 LEU MD1 . . 6.000 5.112 4.380 5.293 . 0 0 "[ . 1 . 2]" 1
253 1 32 ALA HA 1 33 THR H . . 4.000 2.347 2.119 2.704 . 0 0 "[ . 1 . 2]" 1
254 1 32 ALA MB 1 33 THR H . . 3.500 2.666 2.125 2.964 . 0 0 "[ . 1 . 2]" 1
255 1 32 ALA MB 1 44 CYS HA . . 5.300 3.088 2.712 3.551 . 0 0 "[ . 1 . 2]" 1
256 1 32 ALA MB 1 44 CYS HB3 . . 4.100 2.151 1.925 2.517 . 0 0 "[ . 1 . 2]" 1
257 1 32 ALA MB 1 45 PHE H . . 5.100 2.323 1.959 3.146 . 0 0 "[ . 1 . 2]" 1
258 1 33 THR H 1 33 THR HA . . 2.900 2.932 2.836 2.967 0.067 7 0 "[ . 1 . 2]" 1
259 1 33 THR H 1 33 THR HB . . 4.100 3.061 2.534 3.733 . 0 0 "[ . 1 . 2]" 1
260 1 33 THR H 1 33 THR MG . . 3.500 2.302 2.039 2.933 . 0 0 "[ . 1 . 2]" 1
261 1 33 THR H 1 34 SER H . . 2.900 2.478 1.954 2.946 0.046 7 0 "[ . 1 . 2]" 1
262 1 33 THR H 1 46 GLY HA3 . . 4.500 3.166 2.280 4.335 . 0 0 "[ . 1 . 2]" 1
263 1 33 THR HA 1 34 SER H . . 3.800 3.504 3.326 3.636 . 0 0 "[ . 1 . 2]" 1
264 1 33 THR HB 1 34 SER H . . 4.400 3.839 2.460 4.425 0.025 5 0 "[ . 1 . 2]" 1
265 1 33 THR MG 1 34 SER H . . 4.700 3.039 2.021 3.959 . 0 0 "[ . 1 . 2]" 1
266 1 34 SER H 1 35 GLY H . . 4.400 4.350 4.247 4.503 0.103 8 0 "[ . 1 . 2]" 1
267 1 34 SER H 1 45 PHE HB3 . . 3.900 3.786 3.312 3.945 0.045 10 0 "[ . 1 . 2]" 1
268 1 34 SER HA 1 35 GLY H . . 3.200 2.779 2.419 2.965 . 0 0 "[ . 1 . 2]" 1
269 1 35 GLY H 1 36 TYR H . . 5.000 4.289 4.231 4.370 . 0 0 "[ . 1 . 2]" 1
270 1 35 GLY HA2 1 36 TYR H . . 3.500 2.445 2.325 2.580 . 0 0 "[ . 1 . 2]" 1
271 1 35 GLY HA2 1 44 CYS HA . . 3.500 2.625 2.257 3.151 . 0 0 "[ . 1 . 2]" 1
272 1 35 GLY HA2 1 45 PHE QD . . 6.300 2.453 2.284 2.639 . 0 0 "[ . 1 . 2]" 1
273 1 35 GLY HA3 1 36 TYR H . . 4.200 2.643 2.519 2.809 . 0 0 "[ . 1 . 2]" 1
274 1 35 GLY HA3 1 36 TYR QD . . 7.000 5.048 4.786 5.459 . 0 0 "[ . 1 . 2]" 1
275 1 35 GLY HA3 1 44 CYS HA . . 4.200 2.326 2.089 2.714 . 0 0 "[ . 1 . 2]" 1
276 1 36 TYR H 1 36 TYR QD . . 5.500 3.449 2.968 3.714 . 0 0 "[ . 1 . 2]" 1
277 1 36 TYR H 1 43 TYR H . . 4.800 2.920 2.723 3.092 . 0 0 "[ . 1 . 2]" 1
278 1 36 TYR H 1 44 CYS HA . . 5.000 4.066 3.899 4.386 . 0 0 "[ . 1 . 2]" 1
279 1 36 TYR HA 1 36 TYR HB3 . . 2.600 2.341 2.272 2.446 . 0 0 "[ . 1 . 2]" 1
280 1 36 TYR HA 1 37 CYS H . . 4.800 2.461 2.320 2.599 . 0 0 "[ . 1 . 2]" 1
281 1 36 TYR HB3 1 37 CYS H . . 3.500 3.502 3.312 3.592 0.092 7 0 "[ . 1 . 2]" 1
282 1 36 TYR QE 1 43 TYR HB3 . . 7.000 3.259 2.766 4.072 . 0 0 "[ . 1 . 2]" 1
283 1 36 TYR QE 1 43 TYR QE . . 9.000 4.175 3.505 4.939 . 0 0 "[ . 1 . 2]" 1
284 1 36 TYR QE 1 43 TYR QD . . 8.000 2.986 2.411 3.600 . 0 0 "[ . 1 . 2]" 1
285 1 36 TYR QE 1 45 PHE HZ . . 4.900 2.751 2.254 3.296 . 0 0 "[ . 1 . 2]" 1
286 1 36 TYR QE 1 45 PHE QE . . 7.300 2.530 2.202 3.174 . 0 0 "[ . 1 . 2]" 1
287 1 36 TYR QE 1 64 CYS HA . . 7.000 3.216 2.817 3.938 . 0 0 "[ . 1 . 2]" 1
288 1 36 TYR QE 1 67 GLN HA . . 7.000 4.880 4.719 5.194 . 0 0 "[ . 1 . 2]" 1
289 1 36 TYR QE 1 67 GLN HB3 . . 6.500 2.424 2.159 3.000 . 0 0 "[ . 1 . 2]" 1
290 1 36 TYR QE 1 67 GLN HG3 . . 5.600 3.215 2.951 3.502 . 0 0 "[ . 1 . 2]" 1
291 1 36 TYR QE 1 68 ILE HA . . 7.000 4.622 4.118 5.608 . 0 0 "[ . 1 . 2]" 1
292 1 36 TYR QE 1 68 ILE HB . . 5.800 3.608 2.992 4.602 . 0 0 "[ . 1 . 2]" 1
293 1 36 TYR QE 1 68 ILE MG . . 8.000 4.476 4.150 5.086 . 0 0 "[ . 1 . 2]" 1
294 1 36 TYR QE 1 68 ILE MD . . 8.000 2.697 2.090 3.477 . 0 0 "[ . 1 . 2]" 1
295 1 36 TYR QD 1 37 CYS H . . 5.200 3.538 2.561 3.945 . 0 0 "[ . 1 . 2]" 1
296 1 36 TYR QD 1 43 TYR QD . . 9.000 4.077 3.641 4.920 . 0 0 "[ . 1 . 2]" 1
297 1 36 TYR QD 1 45 PHE HZ . . 5.600 4.809 4.148 5.045 . 0 0 "[ . 1 . 2]" 1
298 1 36 TYR QD 1 45 PHE QE . . 7.800 3.436 2.527 3.890 . 0 0 "[ . 1 . 2]" 1
299 1 36 TYR QD 1 67 GLN HG3 . . 6.300 4.514 4.061 5.138 . 0 0 "[ . 1 . 2]" 1
300 1 36 TYR QD 1 68 ILE HA . . 7.000 5.705 5.169 6.308 . 0 0 "[ . 1 . 2]" 1
301 1 36 TYR QD 1 68 ILE MG . . 8.000 5.083 4.732 5.372 . 0 0 "[ . 1 . 2]" 1
302 1 36 TYR QD 1 68 ILE MD . . 8.000 2.301 2.118 2.625 . 0 0 "[ . 1 . 2]" 1
303 1 37 CYS H 1 37 CYS HB3 . . 3.600 3.582 3.494 3.614 0.014 7 0 "[ . 1 . 2]" 1
304 1 37 CYS HA 1 38 CYS H . . 3.400 2.223 2.133 2.355 . 0 0 "[ . 1 . 2]" 1
305 1 37 CYS HA 1 42 CYS HA . . 4.800 2.792 2.272 3.292 . 0 0 "[ . 1 . 2]" 1
306 1 38 CYS H 1 40 LEU H . . 5.000 4.891 4.547 5.023 0.023 12 0 "[ . 1 . 2]" 1
307 1 38 CYS H 1 41 SER H . . 4.000 3.463 3.365 3.627 . 0 0 "[ . 1 . 2]" 1
308 1 38 CYS H 1 42 CYS HA . . 5.000 2.923 2.663 3.211 . 0 0 "[ . 1 . 2]" 1
309 1 38 CYS H 1 43 TYR H . . 5.000 2.775 2.468 3.035 . 0 0 "[ . 1 . 2]" 1
310 1 38 CYS H 1 43 TYR HB3 . . 5.000 4.641 4.210 5.018 0.018 16 0 "[ . 1 . 2]" 1
311 1 38 CYS HA 1 39 LEU H . . 5.000 2.393 2.304 2.505 . 0 0 "[ . 1 . 2]" 1
312 1 39 LEU H 1 39 LEU HA . . 2.700 2.471 2.390 2.591 . 0 0 "[ . 1 . 2]" 1
313 1 39 LEU H 1 39 LEU HB3 . . 3.400 3.411 3.232 3.509 0.109 15 0 "[ . 1 . 2]" 1
314 1 39 LEU H 1 39 LEU HG . . 5.000 3.383 1.983 4.536 . 0 0 "[ . 1 . 2]" 1
315 1 39 LEU H 1 40 LEU H . . 3.500 3.499 3.302 3.570 0.070 7 0 "[ . 1 . 2]" 1
316 1 39 LEU H 1 63 TYR QE . . 7.000 2.986 2.135 5.509 . 0 0 "[ . 1 . 2]" 1
317 1 39 LEU HA 1 40 LEU H . . 3.700 3.576 3.480 3.606 . 0 0 "[ . 1 . 2]" 1
318 1 39 LEU HA 1 41 SER H . . 5.000 4.926 4.736 5.019 0.019 18 0 "[ . 1 . 2]" 1
319 1 39 LEU HA 1 63 TYR QE . . 6.100 3.419 2.534 5.450 . 0 0 "[ . 1 . 2]" 1
320 1 39 LEU HB3 1 57 LYS QZ . . 4.300 2.913 2.416 3.597 . 0 0 "[ . 1 . 2]" 1
321 1 39 LEU HB3 1 63 TYR QD . . 5.100 4.559 4.283 4.690 . 0 0 "[ . 1 . 2]" 1
322 1 39 LEU QD 1 40 LEU H . . 7.400 3.850 3.528 4.232 . 0 0 "[ . 1 . 2]" 1
323 1 39 LEU QD 1 57 LYS QZ . . 7.900 2.777 1.826 4.142 . 0 0 "[ . 1 . 2]" 1
324 1 39 LEU QD 1 63 TYR QE . . 8.300 3.086 2.144 3.940 . 0 0 "[ . 1 . 2]" 1
325 1 39 LEU QD 1 63 TYR QD . . 8.400 2.461 2.077 2.872 . 0 0 "[ . 1 . 2]" 1
326 1 40 LEU H 1 40 LEU HA . . 2.900 2.876 2.833 2.971 0.071 12 0 "[ . 1 . 2]" 1
327 1 40 LEU H 1 40 LEU HB3 . . 3.700 3.690 3.586 3.755 0.055 8 0 "[ . 1 . 2]" 1
328 1 40 LEU H 1 40 LEU HG . . 3.000 2.885 2.419 3.016 0.016 7 0 "[ . 1 . 2]" 1
329 1 40 LEU H 1 40 LEU MD1 . . 4.300 2.885 2.446 3.614 . 0 0 "[ . 1 . 2]" 1
330 1 40 LEU H 1 41 SER H . . 3.300 2.253 1.993 2.484 . 0 0 "[ . 1 . 2]" 1
331 1 40 LEU HA 1 41 SER H . . 3.500 2.888 2.670 3.321 . 0 0 "[ . 1 . 2]" 1
332 1 40 LEU HA 1 41 SER HA . . 5.000 4.375 4.246 4.557 . 0 0 "[ . 1 . 2]" 1
333 1 40 LEU MD1 1 41 SER H . . 6.000 3.943 3.175 5.075 . 0 0 "[ . 1 . 2]" 1
334 1 41 SER HA 1 42 CYS H . . 2.900 2.516 2.193 2.782 . 0 0 "[ . 1 . 2]" 1
335 1 42 CYS H 1 42 CYS HB3 . . 3.300 2.795 2.252 3.330 0.030 5 0 "[ . 1 . 2]" 1
336 1 42 CYS HA 1 42 CYS HB3 . . 3.000 3.000 2.796 3.054 0.054 13 0 "[ . 1 . 2]" 1
337 1 42 CYS HA 1 43 TYR H . . 2.800 1.991 1.973 2.027 . 0 0 "[ . 1 . 2]" 1
338 1 42 CYS HB3 1 43 TYR H . . 4.700 4.207 3.765 4.498 . 0 0 "[ . 1 . 2]" 1
339 1 43 TYR H 1 43 TYR HB3 . . 3.800 2.810 2.606 2.935 . 0 0 "[ . 1 . 2]" 1
340 1 43 TYR HA 1 43 TYR QE . . 5.600 4.138 3.734 4.427 . 0 0 "[ . 1 . 2]" 1
341 1 43 TYR HA 1 44 CYS H . . 3.000 2.248 2.152 2.367 . 0 0 "[ . 1 . 2]" 1
342 1 43 TYR HB3 1 44 CYS H . . 5.000 3.561 3.418 3.672 . 0 0 "[ . 1 . 2]" 1
343 1 43 TYR QE 1 45 PHE HZ . . 5.700 2.987 2.467 3.569 . 0 0 "[ . 1 . 2]" 1
344 1 43 TYR QE 1 45 PHE QD . . 9.000 3.795 3.266 4.421 . 0 0 "[ . 1 . 2]" 1
345 1 43 TYR QE 1 45 PHE QE . . 8.000 3.053 2.823 3.550 . 0 0 "[ . 1 . 2]" 1
346 1 43 TYR QE 1 56 ILE HB . . 7.000 5.291 4.319 6.241 . 0 0 "[ . 1 . 2]" 1
347 1 43 TYR QE 1 56 ILE MG . . 8.000 3.633 2.601 4.772 . 0 0 "[ . 1 . 2]" 1
348 1 43 TYR QE 1 56 ILE MD . . 6.200 2.430 2.020 3.199 . 0 0 "[ . 1 . 2]" 1
349 1 43 TYR QE 1 64 CYS HA . . 7.000 5.255 4.274 5.923 . 0 0 "[ . 1 . 2]" 1
350 1 43 TYR QE 1 65 ASP HA . . 6.300 2.690 2.311 3.381 . 0 0 "[ . 1 . 2]" 1
351 1 43 TYR QE 1 67 GLN HB3 . . 7.000 6.261 5.566 6.334 . 0 0 "[ . 1 . 2]" 1
352 1 43 TYR QD 1 45 PHE HZ . . 7.000 3.507 2.841 3.835 . 0 0 "[ . 1 . 2]" 1
353 1 43 TYR QD 1 45 PHE QE . . 8.700 2.378 2.191 2.687 . 0 0 "[ . 1 . 2]" 1
354 1 43 TYR QD 1 56 ILE MD . . 8.000 3.563 2.900 4.160 . 0 0 "[ . 1 . 2]" 1
355 1 44 CYS H 1 44 CYS HB3 . . 3.200 3.422 3.234 3.528 0.328 1 0 "[ . 1 . 2]" 1
356 1 44 CYS H 1 47 LEU MD1 . . 5.500 3.771 2.949 4.636 . 0 0 "[ . 1 . 2]" 1
357 1 44 CYS H 1 47 LEU MD2 . . 4.700 3.489 2.906 4.025 . 0 0 "[ . 1 . 2]" 1
358 1 44 CYS HA 1 45 PHE H . . 2.700 2.333 2.143 2.479 . 0 0 "[ . 1 . 2]" 1
359 1 44 CYS HA 1 45 PHE QD . . 6.300 3.360 2.816 4.260 . 0 0 "[ . 1 . 2]" 1
360 1 44 CYS HB3 1 45 PHE H . . 3.700 3.052 2.616 3.665 . 0 0 "[ . 1 . 2]" 1
361 1 44 CYS HB3 1 47 LEU HG . . 2.700 2.745 1.927 3.904 1.204 5 2 "[ - + 1 . 2]" 1
362 1 44 CYS HB3 1 47 LEU MD1 . . 3.600 2.832 2.097 3.353 . 0 0 "[ . 1 . 2]" 1
363 1 45 PHE H 1 45 PHE HB3 . . 3.600 3.648 3.585 3.703 0.103 17 0 "[ . 1 . 2]" 1
364 1 45 PHE HA 1 46 GLY H . . 4.700 2.280 2.156 3.053 . 0 0 "[ . 1 . 2]" 1
365 1 45 PHE HZ 1 65 ASP HA . . 3.800 3.294 2.480 3.808 0.008 16 0 "[ . 1 . 2]" 1
366 1 45 PHE HZ 1 67 GLN HB3 . . 4.100 3.993 3.030 4.187 0.087 20 0 "[ . 1 . 2]" 1
367 1 45 PHE HZ 1 67 GLN HG3 . . 4.900 4.811 4.404 4.956 0.056 7 0 "[ . 1 . 2]" 1
368 1 45 PHE HZ 1 68 ILE HB . . 4.600 2.824 2.329 3.761 . 0 0 "[ . 1 . 2]" 1
369 1 45 PHE HZ 1 68 ILE MG . . 5.900 4.219 3.736 4.724 . 0 0 "[ . 1 . 2]" 1
370 1 45 PHE QD 1 68 ILE MG . . 8.000 4.171 3.591 4.808 . 0 0 "[ . 1 . 2]" 1
371 1 45 PHE QD 1 68 ILE MD . . 8.000 4.078 2.956 5.438 . 0 0 "[ . 1 . 2]" 1
372 1 45 PHE QE 1 65 ASP HA . . 5.600 3.501 2.583 4.048 . 0 0 "[ . 1 . 2]" 1
373 1 45 PHE QE 1 66 VAL HA . . 7.000 5.245 4.435 6.266 . 0 0 "[ . 1 . 2]" 1
374 1 45 PHE QE 1 67 GLN HB3 . . 7.000 4.656 3.858 4.981 . 0 0 "[ . 1 . 2]" 1
375 1 45 PHE QE 1 67 GLN HG3 . . 7.000 5.332 4.934 5.667 . 0 0 "[ . 1 . 2]" 1
376 1 45 PHE QE 1 68 ILE HB . . 6.100 3.194 2.898 3.726 . 0 0 "[ . 1 . 2]" 1
377 1 45 PHE QE 1 68 ILE MG . . 8.000 3.861 3.422 4.384 . 0 0 "[ . 1 . 2]" 1
378 1 45 PHE QE 1 68 ILE MD . . 8.000 3.094 2.343 4.243 . 0 0 "[ . 1 . 2]" 1
379 1 45 PHE QE 1 69 ILE MD . . 8.000 3.490 2.317 5.756 . 0 0 "[ . 1 . 2]" 1
380 1 46 GLY H 1 46 GLY HA2 . . 3.000 2.328 2.253 2.850 . 0 0 "[ . 1 . 2]" 1
381 1 46 GLY H 1 46 GLY HA3 . . 3.000 2.869 2.720 2.986 . 0 0 "[ . 1 . 2]" 1
382 1 46 GLY H 1 47 LEU H . . 3.500 2.712 2.228 3.205 . 0 0 "[ . 1 . 2]" 1
383 1 46 GLY HA2 1 47 LEU H . . 4.300 2.970 2.636 3.479 . 0 0 "[ . 1 . 2]" 1
384 1 46 GLY HA3 1 47 LEU H . . 4.000 3.580 3.271 3.707 . 0 0 "[ . 1 . 2]" 1
385 1 47 LEU H 1 47 LEU HG . . 2.700 2.620 1.951 3.002 0.302 3 0 "[ . 1 . 2]" 1
386 1 47 LEU H 1 47 LEU MD1 . . 5.100 2.603 1.634 4.141 . 0 0 "[ . 1 . 2]" 1
387 1 47 LEU H 1 47 LEU MD2 . . 4.100 3.206 1.899 3.605 . 0 0 "[ . 1 . 2]" 1
388 1 47 LEU HA 1 48 ASP H . . 2.900 2.242 2.052 2.600 . 0 0 "[ . 1 . 2]" 1
389 1 47 LEU MD1 1 48 ASP H . . 5.400 4.556 4.051 4.643 . 0 0 "[ . 1 . 2]" 1
390 1 47 LEU MD2 1 51 LYS H . . 6.000 5.038 4.365 5.246 . 0 0 "[ . 1 . 2]" 1
391 1 48 ASP H 1 48 ASP HB3 . . 3.200 2.677 2.269 3.007 . 0 0 "[ . 1 . 2]" 1
392 1 48 ASP H 1 49 ASP H . . 4.200 3.088 2.048 4.310 0.110 18 0 "[ . 1 . 2]" 1
393 1 48 ASP HA 1 49 ASP H . . 5.000 3.291 2.165 3.549 . 0 0 "[ . 1 . 2]" 1
394 1 48 ASP HB3 1 49 ASP H . . 2.900 2.306 1.978 2.983 0.083 18 0 "[ . 1 . 2]" 1
395 1 49 ASP H 1 49 ASP HB3 . . 3.100 2.513 2.140 3.124 0.024 16 0 "[ . 1 . 2]" 1
396 1 49 ASP HA 1 49 ASP HB3 . . 3.100 3.030 2.968 3.059 . 0 0 "[ . 1 . 2]" 1
397 1 49 ASP HA 1 50 ASP H . . 5.000 2.931 2.254 3.581 . 0 0 "[ . 1 . 2]" 1
398 1 49 ASP HB3 1 50 ASP H . . 3.600 2.949 2.036 3.757 0.157 7 0 "[ . 1 . 2]" 1
399 1 50 ASP H 1 50 ASP HB3 . . 3.400 3.029 2.300 3.557 0.157 7 0 "[ . 1 . 2]" 1
400 1 50 ASP H 1 51 LYS H . . 3.300 3.182 2.512 3.440 0.140 4 0 "[ . 1 . 2]" 1
401 1 50 ASP HA 1 51 LYS H . . 5.000 2.347 1.955 3.629 . 0 0 "[ . 1 . 2]" 1
402 1 50 ASP HB3 1 51 LYS H . . 3.700 3.831 2.747 4.068 0.368 3 0 "[ . 1 . 2]" 1
403 1 51 LYS H 1 51 LYS HD3 . . 3.300 2.809 1.997 3.439 0.139 9 0 "[ . 1 . 2]" 1
404 1 51 LYS H 1 52 ALA H . . 3.400 3.023 2.562 3.523 0.123 8 0 "[ . 1 . 2]" 1
405 1 51 LYS HA 1 52 ALA H . . 3.600 3.166 2.427 3.571 . 0 0 "[ . 1 . 2]" 1
406 1 52 ALA H 1 52 ALA HA . . 2.900 2.569 2.230 2.874 . 0 0 "[ . 1 . 2]" 1
407 1 52 ALA H 1 52 ALA MB . . 3.500 2.864 2.588 2.994 . 0 0 "[ . 1 . 2]" 1
408 1 52 ALA H 1 53 VAL H . . 3.700 2.784 2.214 3.391 . 0 0 "[ . 1 . 2]" 1
409 1 52 ALA HA 1 53 VAL H . . 2.500 2.521 2.377 2.571 0.071 1 0 "[ . 1 . 2]" 1
410 1 53 VAL H 1 53 VAL HA . . 3.100 2.783 2.571 2.928 . 0 0 "[ . 1 . 2]" 1
411 1 53 VAL H 1 53 VAL HB . . 3.700 3.688 3.553 3.751 0.051 4 0 "[ . 1 . 2]" 1
412 1 53 VAL H 1 53 VAL MG1 . . 4.200 2.179 1.881 2.474 . 0 0 "[ . 1 . 2]" 1
413 1 53 VAL H 1 53 VAL MG2 . . 3.700 2.364 2.111 3.083 . 0 0 "[ . 1 . 2]" 1
414 1 53 VAL HA 1 53 VAL HB . . 2.800 2.459 2.246 2.556 . 0 0 "[ . 1 . 2]" 1
415 1 53 VAL HA 1 53 VAL MG1 . . 3.500 2.377 2.229 2.674 . 0 0 "[ . 1 . 2]" 1
416 1 53 VAL HA 1 54 LEU H . . 3.500 2.254 2.179 2.403 . 0 0 "[ . 1 . 2]" 1
417 1 53 VAL HB 1 54 LEU H . . 4.200 2.822 2.359 3.385 . 0 0 "[ . 1 . 2]" 1
418 1 54 LEU H 1 54 LEU HA . . 3.100 2.879 2.815 2.983 . 0 0 "[ . 1 . 2]" 1
419 1 54 LEU H 1 54 LEU HB3 . . 3.500 3.443 3.201 3.543 0.043 6 0 "[ . 1 . 2]" 1
420 1 54 LEU H 1 54 LEU HG . . 4.600 4.300 4.033 4.613 0.013 9 0 "[ . 1 . 2]" 1
421 1 54 LEU H 1 54 LEU MD1 . . 4.400 2.684 2.288 3.329 . 0 0 "[ . 1 . 2]" 1
422 1 54 LEU H 1 54 LEU MD2 . . 5.200 3.920 3.629 4.341 . 0 0 "[ . 1 . 2]" 1
423 1 54 LEU H 1 55 LYS H . . 4.600 4.454 4.403 4.492 . 0 0 "[ . 1 . 2]" 1
424 1 54 LEU HA 1 55 LYS H . . 3.000 2.314 2.226 2.406 . 0 0 "[ . 1 . 2]" 1
425 1 54 LEU HB3 1 55 LYS H . . 4.600 2.222 2.084 2.552 . 0 0 "[ . 1 . 2]" 1
426 1 54 LEU HG 1 55 LYS H . . 3.400 2.674 1.957 3.263 . 0 0 "[ . 1 . 2]" 1
427 1 54 LEU MD1 1 55 LYS H . . 4.700 3.700 2.895 3.960 . 0 0 "[ . 1 . 2]" 1
428 1 54 LEU MD2 1 55 LYS H . . 5.300 3.722 3.171 4.114 . 0 0 "[ . 1 . 2]" 1
429 1 55 LYS H 1 55 LYS HA . . 2.900 2.956 2.913 2.984 0.084 6 0 "[ . 1 . 2]" 1
430 1 55 LYS HA 1 56 ILE H . . 2.500 2.270 2.124 2.462 . 0 0 "[ . 1 . 2]" 1
431 1 56 ILE H 1 56 ILE MG . . 3.900 2.781 2.065 3.310 . 0 0 "[ . 1 . 2]" 1
432 1 56 ILE H 1 56 ILE HG13 . . 3.100 2.739 2.081 3.215 0.115 14 0 "[ . 1 . 2]" 1
433 1 56 ILE H 1 56 ILE MD . . 4.400 3.643 3.507 3.716 . 0 0 "[ . 1 . 2]" 1
434 1 56 ILE H 1 57 LYS H . . 5.000 4.560 4.418 4.659 . 0 0 "[ . 1 . 2]" 1
435 1 56 ILE HA 1 56 ILE MG . . 3.700 2.202 2.085 2.380 . 0 0 "[ . 1 . 2]" 1
436 1 56 ILE HA 1 57 LYS H . . 4.500 2.228 2.094 2.450 . 0 0 "[ . 1 . 2]" 1
437 1 56 ILE HB 1 56 ILE MD . . 3.500 2.403 2.342 2.484 . 0 0 "[ . 1 . 2]" 1
438 1 56 ILE HB 1 57 LYS H . . 3.000 2.955 2.586 3.072 0.072 15 0 "[ . 1 . 2]" 1
439 1 56 ILE MD 1 57 LYS H . . 6.000 4.788 4.322 5.016 . 0 0 "[ . 1 . 2]" 1
440 1 57 LYS H 1 57 LYS HA . . 2.900 2.889 2.781 2.943 0.043 13 0 "[ . 1 . 2]" 1
441 1 57 LYS H 1 57 LYS HB3 . . 3.600 3.620 3.569 3.670 0.070 9 0 "[ . 1 . 2]" 1
442 1 57 LYS H 1 58 ASP H . . 5.000 4.585 4.393 4.708 . 0 0 "[ . 1 . 2]" 1
443 1 57 LYS HA 1 58 ASP H . . 3.000 2.345 2.228 2.438 . 0 0 "[ . 1 . 2]" 1
444 1 57 LYS HB3 1 58 ASP H . . 3.800 2.843 2.607 3.084 . 0 0 "[ . 1 . 2]" 1
445 1 57 LYS HB3 1 59 ALA H . . 4.600 3.719 3.121 4.310 . 0 0 "[ . 1 . 2]" 1
446 1 57 LYS HB3 1 60 THR H . . 3.600 3.612 3.277 3.689 0.089 9 0 "[ . 1 . 2]" 1
447 1 58 ASP H 1 58 ASP HA . . 3.000 2.817 2.695 2.881 . 0 0 "[ . 1 . 2]" 1
448 1 58 ASP H 1 58 ASP HB3 . . 3.200 2.944 2.463 3.382 0.182 13 0 "[ . 1 . 2]" 1
449 1 58 ASP HA 1 59 ALA H . . 4.000 3.513 3.477 3.558 . 0 0 "[ . 1 . 2]" 1
450 1 58 ASP HA 1 61 LYS H . . 3.400 3.283 2.930 3.433 0.033 13 0 "[ . 1 . 2]" 1
451 1 58 ASP HA 1 61 LYS HB3 . . 3.000 2.620 2.264 3.151 0.151 19 0 "[ . 1 . 2]" 1
452 1 58 ASP HA 1 62 SER H . . 4.300 3.925 3.735 4.330 0.030 18 0 "[ . 1 . 2]" 1
453 1 58 ASP HB3 1 59 ALA H . . 3.200 2.479 1.992 3.249 0.049 6 0 "[ . 1 . 2]" 1
454 1 59 ALA H 1 59 ALA MB . . 3.500 2.271 2.236 2.293 . 0 0 "[ . 1 . 2]" 1
455 1 59 ALA H 1 60 THR H . . 3.500 2.990 2.855 3.104 . 0 0 "[ . 1 . 2]" 1
456 1 59 ALA HA 1 60 THR H . . 3.600 3.613 3.576 3.660 0.060 17 0 "[ . 1 . 2]" 1
457 1 59 ALA HA 1 61 LYS H . . 5.000 4.459 4.156 4.659 . 0 0 "[ . 1 . 2]" 1
458 1 59 ALA HA 1 62 SER H . . 3.600 3.654 3.608 3.683 0.083 17 0 "[ . 1 . 2]" 1
459 1 60 THR H 1 60 THR HA . . 2.900 2.898 2.816 2.921 0.021 11 0 "[ . 1 . 2]" 1
460 1 60 THR H 1 60 THR HB . . 4.100 2.844 2.145 3.703 . 0 0 "[ . 1 . 2]" 1
461 1 60 THR H 1 60 THR MG . . 3.500 2.761 2.255 2.996 . 0 0 "[ . 1 . 2]" 1
462 1 60 THR H 1 61 LYS H . . 3.400 2.553 2.319 2.855 . 0 0 "[ . 1 . 2]" 1
463 1 60 THR HA 1 61 LYS H . . 3.700 3.601 3.473 3.714 0.014 16 0 "[ . 1 . 2]" 1
464 1 60 THR HA 1 63 TYR HB3 . . 3.200 2.327 2.107 2.491 . 0 0 "[ . 1 . 2]" 1
465 1 60 THR HB 1 61 LYS H . . 4.500 3.688 3.327 4.321 . 0 0 "[ . 1 . 2]" 1
466 1 61 LYS H 1 61 LYS HA . . 3.000 2.834 2.787 2.876 . 0 0 "[ . 1 . 2]" 1
467 1 61 LYS H 1 61 LYS HD3 . . 4.200 4.025 3.561 4.411 0.211 13 0 "[ . 1 . 2]" 1
468 1 61 LYS H 1 62 SER H . . 3.200 2.703 2.331 3.003 . 0 0 "[ . 1 . 2]" 1
469 1 61 LYS HA 1 61 LYS HB3 . . 3.000 2.921 2.465 3.046 0.046 13 0 "[ . 1 . 2]" 1
470 1 61 LYS HA 1 62 SER H . . 4.100 3.534 3.451 3.655 . 0 0 "[ . 1 . 2]" 1
471 1 61 LYS HA 1 64 CYS H . . 3.600 3.574 3.371 3.730 0.130 6 0 "[ . 1 . 2]" 1
472 1 62 SER H 1 62 SER HA . . 2.900 2.828 2.791 2.896 . 0 0 "[ . 1 . 2]" 1
473 1 62 SER H 1 63 TYR H . . 3.300 2.955 2.671 3.097 . 0 0 "[ . 1 . 2]" 1
474 1 62 SER HA 1 63 TYR H . . 3.600 3.583 3.539 3.603 0.003 15 0 "[ . 1 . 2]" 1
475 1 62 SER HA 1 65 ASP H . . 3.700 3.745 3.678 3.810 0.110 16 0 "[ . 1 . 2]" 1
476 1 62 SER HA 1 65 ASP HB3 . . 3.400 3.258 2.223 3.444 0.044 7 0 "[ . 1 . 2]" 1
477 1 63 TYR H 1 63 TYR HA . . 3.000 2.789 2.729 2.851 . 0 0 "[ . 1 . 2]" 1
478 1 63 TYR H 1 63 TYR HB3 . . 2.900 2.498 2.321 2.739 . 0 0 "[ . 1 . 2]" 1
479 1 63 TYR H 1 64 CYS H . . 3.100 2.754 2.630 2.851 . 0 0 "[ . 1 . 2]" 1
480 1 63 TYR H 1 65 ASP H . . 5.000 4.501 4.318 4.769 . 0 0 "[ . 1 . 2]" 1
481 1 63 TYR HA 1 63 TYR HB3 . . 3.100 3.043 3.025 3.051 . 0 0 "[ . 1 . 2]" 1
482 1 63 TYR HA 1 63 TYR QE . . 5.600 4.449 4.147 4.631 . 0 0 "[ . 1 . 2]" 1
483 1 63 TYR HA 1 63 TYR QD . . 4.100 2.285 2.153 2.447 . 0 0 "[ . 1 . 2]" 1
484 1 63 TYR HB3 1 64 CYS H . . 3.700 2.474 2.338 2.740 . 0 0 "[ . 1 . 2]" 1
485 1 63 TYR QD 1 64 CYS H . . 5.300 3.994 3.505 4.538 . 0 0 "[ . 1 . 2]" 1
486 1 63 TYR QD 1 64 CYS HA . . 5.700 4.513 3.682 4.931 . 0 0 "[ . 1 . 2]" 1
487 1 64 CYS H 1 65 ASP H . . 3.200 2.852 2.575 3.086 . 0 0 "[ . 1 . 2]" 1
488 1 64 CYS HA 1 65 ASP H . . 3.100 3.102 2.928 3.348 0.248 20 0 "[ . 1 . 2]" 1
489 1 65 ASP H 1 65 ASP HB3 . . 2.900 2.643 2.377 2.909 0.009 13 0 "[ . 1 . 2]" 1
490 1 65 ASP H 1 66 VAL H . . 3.200 2.339 2.015 2.738 . 0 0 "[ . 1 . 2]" 1
491 1 65 ASP HB3 1 66 VAL H . . 3.500 2.221 1.994 2.556 . 0 0 "[ . 1 . 2]" 1
492 1 66 VAL H 1 66 VAL HA . . 2.900 2.764 2.684 2.844 . 0 0 "[ . 1 . 2]" 1
493 1 66 VAL H 1 66 VAL HB . . 2.800 2.544 2.446 2.654 . 0 0 "[ . 1 . 2]" 1
494 1 66 VAL HA 1 67 GLN H . . 3.400 3.425 3.402 3.462 0.062 20 0 "[ . 1 . 2]" 1
495 1 66 VAL HB 1 67 GLN H . . 3.900 3.009 2.724 3.322 . 0 0 "[ . 1 . 2]" 1
496 1 66 VAL QG 1 67 GLN H . . 5.800 3.441 3.299 3.594 . 0 0 "[ . 1 . 2]" 1
497 1 67 GLN H 1 67 GLN HA . . 3.000 2.648 2.540 2.705 . 0 0 "[ . 1 . 2]" 1
498 1 67 GLN H 1 67 GLN HB3 . . 3.400 3.445 3.256 3.496 0.096 20 0 "[ . 1 . 2]" 1
499 1 67 GLN H 1 67 GLN HG3 . . 3.700 3.440 3.364 3.785 0.085 4 0 "[ . 1 . 2]" 1
500 1 67 GLN H 1 68 ILE H . . 3.200 3.269 3.119 3.351 0.151 4 0 "[ . 1 . 2]" 1
501 1 67 GLN HA 1 68 ILE H . . 3.600 3.584 3.538 3.612 0.012 11 0 "[ . 1 . 2]" 1
502 1 67 GLN HB3 1 68 ILE H . . 4.000 2.824 2.310 3.244 . 0 0 "[ . 1 . 2]" 1
503 1 68 ILE H 1 68 ILE HA . . 3.100 2.927 2.836 2.973 . 0 0 "[ . 1 . 2]" 1
504 1 68 ILE H 1 68 ILE HB . . 3.400 2.290 2.190 2.392 . 0 0 "[ . 1 . 2]" 1
505 1 68 ILE H 1 68 ILE MG . . 4.300 3.667 3.640 3.698 . 0 0 "[ . 1 . 2]" 1
506 1 68 ILE H 1 68 ILE HG13 . . 3.500 3.148 2.647 3.541 0.041 11 0 "[ . 1 . 2]" 1
507 1 68 ILE H 1 68 ILE MD . . 5.100 3.779 3.170 4.093 . 0 0 "[ . 1 . 2]" 1
508 1 68 ILE H 1 69 ILE H . . 3.100 2.363 1.990 2.711 . 0 0 "[ . 1 . 2]" 1
509 1 68 ILE HA 1 68 ILE HG13 . . 3.600 3.245 2.715 3.668 0.068 15 0 "[ . 1 . 2]" 1
510 1 68 ILE HA 1 68 ILE MD . . 4.500 3.000 2.130 3.772 . 0 0 "[ . 1 . 2]" 1
511 1 68 ILE HA 1 69 ILE H . . 3.600 3.550 3.418 3.617 0.017 20 0 "[ . 1 . 2]" 1
512 1 68 ILE HB 1 69 ILE H . . 4.100 3.012 2.442 3.506 . 0 0 "[ . 1 . 2]" 1
513 1 68 ILE MG 1 69 ILE H . . 5.400 3.512 2.825 3.810 . 0 0 "[ . 1 . 2]" 1
514 1 69 ILE H 1 69 ILE HB . . 3.200 2.528 2.320 3.248 0.048 2 0 "[ . 1 . 2]" 1
515 1 69 ILE H 1 69 ILE HG13 . . 3.700 2.810 2.114 3.719 0.019 17 0 "[ . 1 . 2]" 1
516 1 69 ILE H 1 69 ILE MD . . 5.500 3.591 3.045 4.078 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 37.077
_Distance_constraint_stats_list.Viol_max 0.155
_Distance_constraint_stats_list.Viol_rms 0.0139
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0403
_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 0.084 0.053 10 0 "[ . 1 . 2]"
1 5 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 1.452 0.155 10 0 "[ . 1 . 2]"
1 21 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ILE 0.041 0.032 9 0 "[ . 1 . 2]"
1 26 CYS 0.242 0.060 1 0 "[ . 1 . 2]"
1 27 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 VAL 0.041 0.032 9 0 "[ . 1 . 2]"
1 32 ALA 0.242 0.060 1 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 TYR 0.035 0.015 7 0 "[ . 1 . 2]"
1 38 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 CYS 1.452 0.155 10 0 "[ . 1 . 2]"
1 43 TYR 0.035 0.015 7 0 "[ . 1 . 2]"
1 44 CYS 0.084 0.053 10 0 "[ . 1 . 2]"
1 45 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 22 CYS O 1 26 CYS H . . 2.200 1.891 1.840 1.948 . 0 0 "[ . 1 . 2]" 2
2 1 22 CYS O 1 26 CYS N . . 3.200 2.853 2.754 2.923 . 0 0 "[ . 1 . 2]" 2
3 1 24 ASN O 1 28 LYS H . . 2.200 1.944 1.884 1.998 . 0 0 "[ . 1 . 2]" 2
4 1 24 ASN O 1 28 LYS N . . 3.200 2.896 2.819 2.982 . 0 0 "[ . 1 . 2]" 2
5 1 25 ILE O 1 29 VAL H . . 2.200 1.939 1.868 2.232 0.032 9 0 "[ . 1 . 2]" 2
6 1 25 ILE O 1 29 VAL N . . 3.200 2.930 2.857 3.209 0.009 9 0 "[ . 1 . 2]" 2
7 1 26 CYS O 1 32 ALA H . . 2.200 2.091 1.921 2.260 0.060 1 0 "[ . 1 . 2]" 2
8 1 26 CYS O 1 32 ALA N . . 3.200 3.053 2.926 3.213 0.013 11 0 "[ . 1 . 2]" 2
9 1 36 TYR O 1 43 TYR H . . 2.200 1.951 1.893 2.017 . 0 0 "[ . 1 . 2]" 2
10 1 36 TYR O 1 43 TYR N . . 3.200 2.906 2.848 2.979 . 0 0 "[ . 1 . 2]" 2
11 1 36 TYR H 1 43 TYR O . . 2.200 2.099 1.983 2.215 0.015 7 0 "[ . 1 . 2]" 2
12 1 36 TYR N 1 43 TYR O . . 3.200 2.988 2.874 3.094 . 0 0 "[ . 1 . 2]" 2
13 1 38 CYS O 1 41 SER H . . 2.200 1.956 1.926 1.987 . 0 0 "[ . 1 . 2]" 2
14 1 38 CYS O 1 41 SER N . . 3.200 2.939 2.866 2.973 . 0 0 "[ . 1 . 2]" 2
15 1 38 CYS H 1 41 SER O . . 2.200 1.981 1.936 2.119 . 0 0 "[ . 1 . 2]" 2
16 1 38 CYS N 1 41 SER O . . 3.200 2.776 2.701 2.945 . 0 0 "[ . 1 . 2]" 2
17 1 34 SER O 1 45 PHE H . . 2.200 1.914 1.873 1.960 . 0 0 "[ . 1 . 2]" 2
18 1 34 SER O 1 45 PHE N . . 3.200 2.837 2.752 2.898 . 0 0 "[ . 1 . 2]" 2
19 1 4 GLY O 1 44 CYS H . . 2.200 1.988 1.925 2.139 . 0 0 "[ . 1 . 2]" 2
20 1 4 GLY O 1 44 CYS N . . 3.200 2.938 2.890 3.077 . 0 0 "[ . 1 . 2]" 2
21 1 6 ALA H 1 42 CYS O . . 2.200 2.210 1.968 2.355 0.155 10 0 "[ . 1 . 2]" 2
22 1 6 ALA N 1 42 CYS O . . 3.200 3.144 2.872 3.276 0.076 10 0 "[ . 1 . 2]" 2
23 1 23 ASN O 1 27 THR H . . 2.200 1.982 1.911 2.161 . 0 0 "[ . 1 . 2]" 2
24 1 23 ASN O 1 27 THR N . . 3.200 2.973 2.913 3.161 . 0 0 "[ . 1 . 2]" 2
25 1 4 GLY H 1 44 CYS O . . 2.200 2.051 1.947 2.253 0.053 10 0 "[ . 1 . 2]" 2
26 1 4 GLY N 1 44 CYS O . . 3.200 2.979 2.859 3.158 . 0 0 "[ . 1 . 2]" 2
27 1 5 TYR O 1 54 LEU H . . 2.200 1.947 1.916 2.008 . 0 0 "[ . 1 . 2]" 2
28 1 5 TYR O 1 54 LEU N . . 3.200 2.908 2.851 3.012 . 0 0 "[ . 1 . 2]" 2
29 1 21 TYR O 1 25 ILE H . . 2.200 1.968 1.918 2.022 . 0 0 "[ . 1 . 2]" 2
30 1 21 TYR O 1 25 ILE N . . 3.200 2.976 2.929 3.004 . 0 0 "[ . 1 . 2]" 2
31 1 59 ALA O 1 63 TYR H . . 2.200 1.935 1.902 1.976 . 0 0 "[ . 1 . 2]" 2
32 1 59 ALA O 1 63 TYR N . . 3.200 2.926 2.887 2.987 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 7:04:05 PM GMT (wattos1)