NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452174 |
2rqp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rqp
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 450
_Distance_constraint_stats_list.Viol_count 1197
_Distance_constraint_stats_list.Viol_total 3955.367
_Distance_constraint_stats_list.Viol_max 6.709
_Distance_constraint_stats_list.Viol_rms 0.3624
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0610
_Distance_constraint_stats_list.Viol_average_violations_only 0.2754
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 GLY 0.021 0.020 3 0 "[ . 1 ]"
1 4 MET 0.021 0.020 3 0 "[ . 1 ]"
1 5 ALA 0.070 0.038 12 0 "[ . 1 ]"
1 6 SER 0.070 0.038 12 0 "[ . 1 ]"
1 7 SER 0.000 0.000 . 0 "[ . 1 ]"
1 8 PRO 0.058 0.025 1 0 "[ . 1 ]"
1 9 ARG 31.386 3.135 1 12 [+-**********]
1 10 PRO 91.399 6.709 3 12 [*-+*********]
1 11 LYS 1.836 0.109 3 0 "[ . 1 ]"
1 12 MET 2.578 0.109 3 0 "[ . 1 ]"
1 13 ASP 0.040 0.009 7 0 "[ . 1 ]"
1 14 ALA 3.847 0.483 8 0 "[ . 1 ]"
1 15 ILE 12.168 1.423 8 6 "[ *- .* +*1 *]"
1 16 LEU 32.939 3.537 4 12 [-**+********]
1 17 THR 0.400 0.054 11 0 "[ . 1 ]"
1 18 GLU 10.596 0.569 3 1 "[ + . 1 ]"
1 19 ALA 2.297 0.406 9 0 "[ . 1 ]"
1 20 ILE 0.311 0.043 12 0 "[ . 1 ]"
1 21 LYS 0.161 0.028 1 0 "[ . 1 ]"
1 22 ALA 1.428 0.086 6 0 "[ . 1 ]"
1 23 CYS 0.781 0.059 3 0 "[ . 1 ]"
1 24 PHE 2.547 0.086 6 0 "[ . 1 ]"
1 25 GLN 3.373 0.131 7 0 "[ . 1 ]"
1 26 LYS 1.479 0.131 7 0 "[ . 1 ]"
1 27 SER 0.409 0.047 2 0 "[ . 1 ]"
1 28 GLY 0.624 0.061 10 0 "[ . 1 ]"
1 29 ALA 29.559 1.978 11 12 [*******-**+*]
1 31 VAL 1.269 0.078 5 0 "[ . 1 ]"
1 32 VAL 22.789 1.978 11 12 [*********-+*]
1 33 ALA 7.690 1.213 7 8 "[** . +-****]"
1 34 ILE 0.372 0.032 1 0 "[ . 1 ]"
1 35 ARG 0.816 0.141 6 0 "[ . 1 ]"
1 36 LYS 1.312 0.063 2 0 "[ . 1 ]"
1 37 TYR 1.887 0.145 3 0 "[ . 1 ]"
1 38 ILE 10.254 1.423 8 5 "[ * .* +-1 *]"
1 39 ILE 1.072 0.062 12 0 "[ . 1 ]"
1 40 HIS 0.554 0.068 2 0 "[ . 1 ]"
1 41 LYS 1.920 0.145 3 0 "[ . 1 ]"
1 42 TYR 1.647 0.097 11 0 "[ . 1 ]"
1 43 PRO 1.143 0.100 1 0 "[ . 1 ]"
1 44 SER 0.090 0.016 11 0 "[ . 1 ]"
1 45 LEU 37.243 2.616 7 12 [**-***+*****]
1 46 GLU 2.527 0.126 11 0 "[ . 1 ]"
1 47 LEU 32.631 2.616 7 12 [**-***+*****]
1 48 GLU 0.447 0.190 7 0 "[ . 1 ]"
1 49 ARG 22.551 1.776 5 12 [-***+*******]
1 50 ARG 23.931 2.026 5 12 [****+****-**]
1 51 GLY 0.980 0.105 5 0 "[ . 1 ]"
1 52 TYR 3.316 0.171 10 0 "[ . 1 ]"
1 53 LEU 107.303 6.709 3 12 [-*+*********]
1 54 LEU 6.064 1.961 10 1 "[ . + ]"
1 55 LYS 0.754 0.052 1 0 "[ . 1 ]"
1 56 GLN 1.426 0.122 5 0 "[ . 1 ]"
1 57 ALA 1.799 0.122 5 0 "[ . 1 ]"
1 58 LEU 36.031 3.537 4 12 [-**+********]
1 59 LYS 5.733 0.344 9 0 "[ . 1 ]"
1 60 ARG 15.296 1.020 8 12 [******-+****]
1 61 GLU 25.321 1.198 1 12 [+*****-*****]
1 62 LEU 0.510 0.051 10 0 "[ . 1 ]"
1 63 ASN 14.611 1.198 1 12 [+-**********]
1 64 ARG 1.926 0.101 2 0 "[ . 1 ]"
1 65 GLY 0.444 0.068 4 0 "[ . 1 ]"
1 66 VAL 1.146 0.097 10 0 "[ . 1 ]"
1 67 ILE 0.125 0.081 4 0 "[ . 1 ]"
1 68 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 69 GLN 0.012 0.012 12 0 "[ . 1 ]"
1 70 VAL 0.203 0.050 10 0 "[ . 1 ]"
1 71 LYS 0.073 0.031 7 0 "[ . 1 ]"
1 72 GLY 0.872 0.129 8 0 "[ . 1 ]"
1 73 LYS 1.499 0.227 11 0 "[ . 1 ]"
1 74 GLY 0.505 0.069 8 0 "[ . 1 ]"
1 75 ALA 0.815 0.122 9 0 "[ . 1 ]"
1 76 SER 0.621 0.122 9 0 "[ . 1 ]"
1 77 GLY 0.346 0.058 6 0 "[ . 1 ]"
1 78 SER 0.350 0.051 7 0 "[ . 1 ]"
1 79 PHE 0.214 0.058 7 0 "[ . 1 ]"
1 80 VAL 0.166 0.044 12 0 "[ . 1 ]"
1 81 VAL 0.057 0.022 1 0 "[ . 1 ]"
1 82 VAL 0.247 0.050 10 0 "[ . 1 ]"
1 83 GLN 2.353 0.127 4 0 "[ . 1 ]"
1 84 LYS 2.741 0.127 4 0 "[ . 1 ]"
1 85 SER 2.278 0.123 10 0 "[ . 1 ]"
1 86 ARG 1.323 0.092 9 0 "[ . 1 ]"
1 87 LYS 0.647 0.122 8 0 "[ . 1 ]"
1 88 THR 0.000 0.000 . 0 "[ . 1 ]"
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 12 MET HA 1 15 ILE HB 5.000 . 5.000 2.968 2.363 3.420 . 0 0 "[ . 1 ]" 1
2 1 12 MET HA 1 15 ILE MD 5.000 . 5.000 3.091 1.847 4.642 . 0 0 "[ . 1 ]" 1
3 1 15 ILE HA 1 18 GLU HB3 5.000 . 5.000 3.198 2.913 3.409 . 0 0 "[ . 1 ]" 1
4 1 15 ILE HA 1 18 GLU HB2 5.000 . 5.000 4.109 3.893 4.354 . 0 0 "[ . 1 ]" 1
5 1 32 VAL HA 1 32 VAL MG1 3.400 . 3.400 2.279 2.200 2.374 . 0 0 "[ . 1 ]" 1
6 1 32 VAL MG1 1 32 VAL MG2 2.800 . 2.800 2.000 1.929 2.065 . 0 0 "[ . 1 ]" 1
7 1 29 ALA MB 1 33 ALA HA 5.000 . 5.000 5.627 4.902 6.213 1.213 7 8 "[** . +-****]" 1
8 1 16 LEU HG 1 34 ILE HA 5.000 . 5.000 5.012 4.910 5.032 0.032 1 0 "[ . 1 ]" 1
9 1 16 LEU HG 1 34 ILE MD 5.000 . 5.000 3.705 3.105 4.066 . 0 0 "[ . 1 ]" 1
10 1 16 LEU HG 1 34 ILE MG 5.000 . 5.000 2.862 2.450 3.059 . 0 0 "[ . 1 ]" 1
11 1 34 ILE HB 1 34 ILE HG13 2.800 . 2.800 2.512 2.481 2.699 . 0 0 "[ . 1 ]" 1
12 1 34 ILE HG13 1 34 ILE MG . . 3.400 3.189 3.085 3.204 . 0 0 "[ . 1 ]" 1
13 1 34 ILE HG13 1 35 ARG HD2 5.000 . 5.000 5.007 4.952 5.027 0.027 3 0 "[ . 1 ]" 1
14 1 35 ARG HB3 1 35 ARG HD2 . . 2.800 2.475 1.958 2.652 . 0 0 "[ . 1 ]" 1
15 1 35 ARG HB3 1 35 ARG QG . . 2.800 2.324 2.282 2.514 . 0 0 "[ . 1 ]" 1
16 1 35 ARG HD2 1 35 ARG QG . . 2.800 2.520 2.511 2.525 . 0 0 "[ . 1 ]" 1
17 1 34 ILE HA 1 37 TYR HB3 5.000 . 5.000 2.584 2.375 2.833 . 0 0 "[ . 1 ]" 1
18 1 34 ILE HA 1 37 TYR HB2 5.000 . 5.000 3.234 3.175 3.321 . 0 0 "[ . 1 ]" 1
19 1 15 ILE HB 1 38 ILE MD 5.000 . 5.000 5.021 4.247 5.958 0.958 12 3 "[ .* -1 +]" 1
20 1 15 ILE MD 1 38 ILE MD 5.000 . 5.000 5.076 3.813 6.423 1.423 8 2 "[ - . + 1 ]" 1
21 1 19 ALA MB 1 38 ILE MD 5.000 . 5.000 5.129 4.709 5.406 0.406 9 0 "[ . 1 ]" 1
22 1 38 ILE MG 1 39 ILE HA 5.000 . 5.000 3.852 3.726 3.956 . 0 0 "[ . 1 ]" 1
23 1 39 ILE HA 1 39 ILE HG13 . . 3.400 2.784 2.741 2.839 . 0 0 "[ . 1 ]" 1
24 1 37 TYR HA 1 40 HIS HB3 5.000 . 5.000 3.151 3.003 3.338 . 0 0 "[ . 1 ]" 1
25 1 42 TYR HA 1 43 PRO HD3 5.000 . 5.000 2.165 2.142 2.192 . 0 0 "[ . 1 ]" 1
26 1 42 TYR HA 1 43 PRO HD2 5.000 . 5.000 2.895 2.836 2.956 . 0 0 "[ . 1 ]" 1
27 1 43 PRO QB 1 43 PRO HD2 3.400 . 3.400 3.495 3.490 3.500 0.100 1 0 "[ . 1 ]" 1
28 1 38 ILE MG 1 45 LEU HB2 5.000 . 5.000 3.053 2.952 3.192 . 0 0 "[ . 1 ]" 1
29 1 45 LEU HA 1 45 LEU MD1 3.400 . 3.400 3.789 3.737 3.868 0.468 4 0 "[ . 1 ]" 1
30 1 45 LEU HB3 1 45 LEU HG 2.800 . 2.800 2.851 2.841 2.861 0.061 4 0 "[ . 1 ]" 1
31 1 47 LEU HA 1 47 LEU MD1 3.400 . 3.400 2.063 1.942 2.440 . 0 0 "[ . 1 ]" 1
32 1 47 LEU HA 1 47 LEU HG . . 3.400 3.077 2.877 3.197 . 0 0 "[ . 1 ]" 1
33 1 47 LEU MD1 1 48 GLU HA 5.000 . 5.000 4.886 4.649 5.190 0.190 7 0 "[ . 1 ]" 1
34 1 45 LEU HA 1 49 ARG HB2 5.000 . 5.000 4.440 4.389 4.497 . 0 0 "[ . 1 ]" 1
35 1 47 LEU HA 1 49 ARG HB2 5.000 . 5.000 4.909 4.822 4.988 . 0 0 "[ . 1 ]" 1
36 1 10 PRO QB 1 53 LEU HA 5.000 . 5.000 10.006 8.476 11.709 6.709 3 12 [*-+*********] 1
37 1 47 LEU HG 1 53 LEU HG 5.000 . 5.000 4.701 4.387 4.999 . 0 0 "[ . 1 ]" 1
38 1 53 LEU HA 1 53 LEU MD2 3.400 . 3.400 2.116 1.965 2.475 . 0 0 "[ . 1 ]" 1
39 1 16 LEU QD 1 54 LEU HA 5.000 . 5.000 2.944 1.796 3.901 0.004 9 0 "[ . 1 ]" 1
40 1 16 LEU HG 1 54 LEU HA 3.400 . 3.400 3.268 2.938 3.445 0.045 10 0 "[ . 1 ]" 1
41 1 16 LEU QD 1 54 LEU HG 5.000 . 5.000 4.365 2.932 4.917 . 0 0 "[ . 1 ]" 1
42 1 34 ILE MD 1 54 LEU QD 5.000 . 5.000 2.517 1.894 2.719 . 0 0 "[ . 1 ]" 1
43 1 35 ARG QG 1 54 LEU QD 3.400 . 3.400 2.211 1.916 2.432 . 0 0 "[ . 1 ]" 1
44 1 35 ARG HB3 1 54 LEU QD 5.000 . 5.000 3.726 3.412 3.880 . 0 0 "[ . 1 ]" 1
45 1 48 GLU HB3 1 54 LEU QD 5.000 . 5.000 2.450 2.227 3.817 . 0 0 "[ . 1 ]" 1
46 1 53 LEU HG 1 54 LEU QD 5.000 . 5.000 4.866 4.296 6.961 1.961 10 1 "[ . + ]" 1
47 1 54 LEU MD1 1 54 LEU MD2 2.800 . 2.800 2.031 1.940 2.052 . 0 0 "[ . 1 ]" 1
48 1 54 LEU HB3 1 54 LEU HG 2.800 . 2.800 2.995 2.795 3.016 0.216 12 0 "[ . 1 ]" 1
49 1 53 LEU HA 1 56 GLN HB3 5.000 . 5.000 3.295 3.236 3.367 . 0 0 "[ . 1 ]" 1
50 1 16 LEU QD 1 58 LEU HA 5.000 . 5.000 2.928 2.422 3.698 . 0 0 "[ . 1 ]" 1
51 1 16 LEU HG 1 58 LEU HA 5.000 . 5.000 5.014 5.004 5.024 0.024 9 0 "[ . 1 ]" 1
52 1 16 LEU HG 1 58 LEU HB3 5.000 . 5.000 5.148 4.901 5.631 0.631 12 2 "[- . 1 +]" 1
53 1 16 LEU HA 1 58 LEU HG 5.000 . 5.000 7.480 6.564 8.537 3.537 4 12 [***+*****-**] 1
54 1 54 LEU HG 1 58 LEU HB3 5.000 . 5.000 4.661 3.533 4.977 . 0 0 "[ . 1 ]" 1
55 1 58 LEU HB3 1 58 LEU MD1 2.800 . 2.800 2.549 2.076 3.160 0.360 5 0 "[ . 1 ]" 1
56 1 31 VAL HA 1 59 LYS HB3 5.000 . 5.000 5.062 5.042 5.078 0.078 5 0 "[ . 1 ]" 1
57 1 60 ARG HA 1 63 ASN HB3 5.000 . 5.000 2.394 2.268 2.565 . 0 0 "[ . 1 ]" 1
58 1 60 ARG HA 1 63 ASN HB2 5.000 . 5.000 3.345 3.222 3.594 . 0 0 "[ . 1 ]" 1
59 1 62 LEU HG 1 66 VAL MG1 5.000 . 5.000 3.714 2.453 4.930 . 0 0 "[ . 1 ]" 1
60 1 73 LYS HA 1 73 LYS HB3 2.800 . 2.800 2.727 2.367 3.027 0.227 11 0 "[ . 1 ]" 1
61 1 74 GLY HA2 1 78 SER HA 3.400 . 3.400 3.399 3.162 3.451 0.051 7 0 "[ . 1 ]" 1
62 1 78 SER HA 1 79 PHE HA 5.000 . 5.000 4.423 4.293 4.677 . 0 0 "[ . 1 ]" 1
63 1 70 VAL HA 1 82 VAL HA 5.000 . 5.000 4.855 3.316 5.050 0.050 10 0 "[ . 1 ]" 1
64 1 25 GLN HB3 1 83 GLN HB3 2.800 . 2.800 2.844 2.805 2.878 0.078 7 0 "[ . 1 ]" 1
65 1 25 GLN HB2 1 83 GLN HB3 2.800 . 2.800 2.149 1.853 2.835 0.035 12 0 "[ . 1 ]" 1
66 1 3 GLY HA2 1 4 MET H 3.400 . 3.400 2.808 2.168 3.420 0.020 3 0 "[ . 1 ]" 1
67 1 4 MET HA 1 5 ALA H 2.800 . 2.800 2.336 2.137 2.661 . 0 0 "[ . 1 ]" 1
68 1 5 ALA HA 1 6 SER H 3.400 . 3.400 2.496 2.168 3.438 0.038 12 0 "[ . 1 ]" 1
69 1 6 SER HA 1 7 SER H 2.800 . 2.800 2.507 2.324 2.702 . 0 0 "[ . 1 ]" 1
70 1 6 SER HB3 1 7 SER H 2.800 . 2.800 2.435 2.144 2.669 . 0 0 "[ . 1 ]" 1
71 1 8 PRO HA 1 9 ARG H 2.800 . 2.800 2.261 2.169 2.357 . 0 0 "[ . 1 ]" 1
72 1 10 PRO HA 1 11 LYS H 3.400 . 3.400 2.485 2.263 2.699 . 0 0 "[ . 1 ]" 1
73 1 11 LYS HA 1 12 MET H 3.400 . 3.400 3.379 3.327 3.440 0.040 3 0 "[ . 1 ]" 1
74 1 12 MET HA 1 13 ASP H 5.000 . 5.000 3.514 3.501 3.556 . 0 0 "[ . 1 ]" 1
75 1 13 ASP HA 1 14 ALA H 5.000 . 5.000 3.517 3.479 3.551 . 0 0 "[ . 1 ]" 1
76 1 11 LYS HA 1 15 ILE H 5.000 . 5.000 4.579 3.918 4.891 . 0 0 "[ . 1 ]" 1
77 1 12 MET HA 1 15 ILE H 3.400 . 3.400 3.327 3.144 3.435 0.035 6 0 "[ . 1 ]" 1
78 1 12 MET HA 1 16 LEU H 5.000 . 5.000 4.624 4.121 4.934 . 0 0 "[ . 1 ]" 1
79 1 13 ASP HA 1 16 LEU H 5.000 . 5.000 3.788 3.636 4.013 . 0 0 "[ . 1 ]" 1
80 1 15 ILE HA 1 16 LEU H 5.000 . 5.000 3.518 3.511 3.525 . 0 0 "[ . 1 ]" 1
81 1 13 ASP HA 1 17 THR H 5.000 . 5.000 4.425 4.214 4.598 . 0 0 "[ . 1 ]" 1
82 1 14 ALA HA 1 17 THR H 3.400 . 3.400 2.878 2.865 2.899 . 0 0 "[ . 1 ]" 1
83 1 16 LEU HA 1 17 THR H 5.000 . 5.000 3.508 3.489 3.535 . 0 0 "[ . 1 ]" 1
84 1 17 THR H 1 17 THR HB 3.400 . 3.400 2.551 2.479 2.815 . 0 0 "[ . 1 ]" 1
85 1 14 ALA HA 1 18 GLU H 3.400 . 3.400 3.700 3.161 3.883 0.483 8 0 "[ . 1 ]" 1
86 1 15 ILE HA 1 18 GLU H 3.400 . 3.400 3.816 3.642 3.969 0.569 3 1 "[ + . 1 ]" 1
87 1 15 ILE HA 1 19 ALA H 5.000 . 5.000 4.738 4.227 5.009 0.009 11 0 "[ . 1 ]" 1
88 1 16 LEU HA 1 19 ALA H 5.000 . 5.000 3.159 2.935 3.404 . 0 0 "[ . 1 ]" 1
89 1 18 GLU HA 1 19 ALA H 5.000 . 5.000 3.522 3.493 3.542 . 0 0 "[ . 1 ]" 1
90 1 16 LEU HA 1 20 ILE H 5.000 . 5.000 4.258 3.976 4.509 . 0 0 "[ . 1 ]" 1
91 1 19 ALA HA 1 20 ILE H 5.000 . 5.000 3.551 3.517 3.569 . 0 0 "[ . 1 ]" 1
92 1 18 GLU HA 1 22 ALA H 5.000 . 5.000 2.985 2.839 3.168 . 0 0 "[ . 1 ]" 1
93 1 19 ALA HA 1 22 ALA H 5.000 . 5.000 4.126 4.027 4.268 . 0 0 "[ . 1 ]" 1
94 1 21 LYS HA 1 22 ALA H 5.000 . 5.000 3.582 3.577 3.586 . 0 0 "[ . 1 ]" 1
95 1 22 ALA H 1 22 ALA HA 2.800 . 2.800 2.861 2.853 2.865 0.065 6 0 "[ . 1 ]" 1
96 1 19 ALA HA 1 23 CYS H 5.000 . 5.000 2.912 2.667 3.323 . 0 0 "[ . 1 ]" 1
97 1 21 LYS HA 1 23 CYS H 5.000 . 5.000 5.007 4.950 5.028 0.028 1 0 "[ . 1 ]" 1
98 1 22 ALA HA 1 23 CYS H 5.000 . 5.000 3.559 3.554 3.563 . 0 0 "[ . 1 ]" 1
99 1 23 CYS H 1 23 CYS HA 2.800 . 2.800 2.852 2.847 2.859 0.059 3 0 "[ . 1 ]" 1
100 1 21 LYS HA 1 24 PHE H 5.000 . 5.000 4.939 4.833 5.011 0.011 11 0 "[ . 1 ]" 1
101 1 23 CYS HA 1 24 PHE H 5.000 . 5.000 3.584 3.579 3.590 . 0 0 "[ . 1 ]" 1
102 1 24 PHE HA 1 25 GLN H 3.400 . 3.400 3.475 3.465 3.486 0.086 6 0 "[ . 1 ]" 1
103 1 25 GLN HA 1 26 LYS H 3.400 . 3.400 3.523 3.510 3.531 0.131 7 0 "[ . 1 ]" 1
104 1 26 LYS HA 1 27 SER H 5.000 . 5.000 3.572 3.557 3.587 . 0 0 "[ . 1 ]" 1
105 1 27 SER HA 1 28 GLY H 5.000 . 5.000 3.457 3.449 3.463 . 0 0 "[ . 1 ]" 1
106 1 28 GLY HA2 1 29 ALA H 5.000 . 5.000 2.432 2.234 2.737 . 0 0 "[ . 1 ]" 1
107 1 29 ALA HA 1 32 VAL H 5.000 . 5.000 6.822 6.720 6.978 1.978 11 12 [*********-+*] 1
108 1 32 VAL H 1 32 VAL HA 2.800 . 2.800 2.827 2.823 2.830 0.030 10 0 "[ . 1 ]" 1
109 1 29 ALA HA 1 33 ALA H 5.000 . 5.000 4.879 4.766 5.012 0.012 7 0 "[ . 1 ]" 1
110 1 32 VAL HA 1 33 ALA H 5.000 . 5.000 3.535 3.515 3.557 . 0 0 "[ . 1 ]" 1
111 1 32 VAL HA 1 35 ARG H 3.400 . 3.400 3.334 3.298 3.421 0.021 10 0 "[ . 1 ]" 1
112 1 32 VAL HA 1 36 LYS H 3.400 . 3.400 3.438 3.412 3.452 0.052 2 0 "[ . 1 ]" 1
113 1 36 LYS H 1 36 LYS HA 2.800 . 2.800 2.797 2.777 2.812 0.012 2 0 "[ . 1 ]" 1
114 1 34 ILE HA 1 37 TYR H 5.000 . 5.000 3.531 3.473 3.586 . 0 0 "[ . 1 ]" 1
115 1 36 LYS HA 1 37 TYR H 5.000 . 5.000 3.475 3.467 3.483 . 0 0 "[ . 1 ]" 1
116 1 37 TYR H 1 37 TYR HB3 3.400 . 3.400 2.454 2.342 2.542 . 0 0 "[ . 1 ]" 1
117 1 35 ARG HA 1 38 ILE H 5.000 . 5.000 3.447 3.438 3.466 . 0 0 "[ . 1 ]" 1
118 1 36 LYS HA 1 38 ILE H 5.000 . 5.000 4.587 4.516 4.676 . 0 0 "[ . 1 ]" 1
119 1 37 TYR HA 1 38 ILE H 5.000 . 5.000 3.587 3.576 3.596 . 0 0 "[ . 1 ]" 1
120 1 37 TYR HB3 1 38 ILE H 3.400 . 3.400 2.511 2.433 2.573 . 0 0 "[ . 1 ]" 1
121 1 37 TYR HB2 1 38 ILE H 5.000 . 5.000 3.874 3.798 3.947 . 0 0 "[ . 1 ]" 1
122 1 35 ARG HA 1 39 ILE H 5.000 . 5.000 4.240 4.075 4.421 . 0 0 "[ . 1 ]" 1
123 1 36 LYS HA 1 39 ILE H 3.400 . 3.400 3.438 3.416 3.462 0.062 12 0 "[ . 1 ]" 1
124 1 38 ILE HA 1 39 ILE H 5.000 . 5.000 3.514 3.495 3.527 . 0 0 "[ . 1 ]" 1
125 1 39 ILE H 1 39 ILE HA 2.800 . 2.800 2.816 2.806 2.831 0.031 3 0 "[ . 1 ]" 1
126 1 36 LYS HA 1 40 HIS H 5.000 . 5.000 3.676 3.488 3.838 . 0 0 "[ . 1 ]" 1
127 1 37 TYR HA 1 40 HIS H 5.000 . 5.000 3.518 3.408 3.632 . 0 0 "[ . 1 ]" 1
128 1 40 HIS H 1 40 HIS HB3 2.800 . 2.800 2.662 2.578 2.792 . 0 0 "[ . 1 ]" 1
129 1 37 TYR HA 1 41 LYS H 5.000 . 5.000 2.914 2.818 3.009 . 0 0 "[ . 1 ]" 1
130 1 38 ILE HA 1 41 LYS H 5.000 . 5.000 4.021 3.959 4.066 . 0 0 "[ . 1 ]" 1
131 1 39 ILE HA 1 41 LYS H 5.000 . 5.000 5.034 5.023 5.046 0.046 7 0 "[ . 1 ]" 1
132 1 38 ILE HA 1 42 TYR H 5.000 . 5.000 2.826 2.779 2.878 . 0 0 "[ . 1 ]" 1
133 1 39 ILE HA 1 42 TYR H 5.000 . 5.000 4.422 4.367 4.479 . 0 0 "[ . 1 ]" 1
134 1 41 LYS HA 1 42 TYR H 5.000 . 5.000 3.591 3.580 3.601 . 0 0 "[ . 1 ]" 1
135 1 43 PRO HA 1 44 SER H 5.000 . 5.000 3.493 3.484 3.503 . 0 0 "[ . 1 ]" 1
136 1 44 SER H 1 44 SER HB3 2.800 . 2.800 2.590 2.304 2.800 . 0 0 "[ . 1 ]" 1
137 1 44 SER HA 1 45 LEU H 5.000 . 5.000 3.399 3.393 3.405 . 0 0 "[ . 1 ]" 1
138 1 46 GLU HA 1 47 LEU H 3.400 . 3.400 3.521 3.516 3.526 0.126 11 0 "[ . 1 ]" 1
139 1 48 GLU HA 1 49 ARG H 5.000 . 5.000 3.505 3.495 3.514 . 0 0 "[ . 1 ]" 1
140 1 47 LEU HA 1 50 ARG H 5.000 . 5.000 4.243 4.173 4.302 . 0 0 "[ . 1 ]" 1
141 1 49 ARG HA 1 50 ARG H 3.400 . 3.400 3.402 3.395 3.406 0.006 2 0 "[ . 1 ]" 1
142 1 48 GLU HA 1 51 GLY H 5.000 . 5.000 4.469 4.385 4.529 . 0 0 "[ . 1 ]" 1
143 1 49 ARG HA 1 51 GLY H 5.000 . 5.000 2.950 2.939 2.962 . 0 0 "[ . 1 ]" 1
144 1 50 ARG HA 1 51 GLY H 3.400 . 3.400 2.972 2.965 2.988 . 0 0 "[ . 1 ]" 1
145 1 51 GLY H 1 51 GLY HA3 2.800 . 2.800 2.734 2.727 2.736 . 0 0 "[ . 1 ]" 1
146 1 48 GLU HA 1 52 TYR H 5.000 . 5.000 3.414 3.329 3.502 . 0 0 "[ . 1 ]" 1
147 1 49 ARG HA 1 52 TYR H 5.000 . 5.000 5.154 5.141 5.171 0.171 10 0 "[ . 1 ]" 1
148 1 51 GLY HA2 1 52 TYR H 5.000 . 5.000 2.864 2.840 2.886 . 0 0 "[ . 1 ]" 1
149 1 49 ARG HA 1 53 LEU H 5.000 . 5.000 6.703 6.664 6.776 1.776 5 12 [-***+*******] 1
150 1 50 ARG HA 1 53 LEU H 5.000 . 5.000 6.975 6.937 7.026 2.026 5 12 [****+****-**] 1
151 1 51 GLY HA2 1 53 LEU H 5.000 . 5.000 4.395 4.380 4.436 . 0 0 "[ . 1 ]" 1
152 1 52 TYR HA 1 53 LEU H 5.000 . 5.000 3.547 3.545 3.551 . 0 0 "[ . 1 ]" 1
153 1 52 TYR HA 1 54 LEU H 5.000 . 5.000 5.122 5.114 5.139 0.139 5 0 "[ . 1 ]" 1
154 1 53 LEU HA 1 54 LEU H 5.000 . 5.000 3.542 3.534 3.548 . 0 0 "[ . 1 ]" 1
155 1 51 GLY HA3 1 55 LYS H 5.000 . 5.000 3.438 3.427 3.449 . 0 0 "[ . 1 ]" 1
156 1 52 TYR HA 1 55 LYS H 5.000 . 5.000 4.872 4.853 4.914 . 0 0 "[ . 1 ]" 1
157 1 54 LEU HA 1 55 LYS H 5.000 . 5.000 3.593 3.586 3.598 . 0 0 "[ . 1 ]" 1
158 1 52 TYR HA 1 56 GLN H 5.000 . 5.000 3.910 3.856 3.986 . 0 0 "[ . 1 ]" 1
159 1 53 LEU HA 1 56 GLN H 5.000 . 5.000 4.343 4.300 4.411 . 0 0 "[ . 1 ]" 1
160 1 55 LYS HA 1 56 GLN H 5.000 . 5.000 3.528 3.523 3.534 . 0 0 "[ . 1 ]" 1
161 1 53 LEU HA 1 57 ALA H 5.000 . 5.000 4.221 4.147 4.337 . 0 0 "[ . 1 ]" 1
162 1 54 LEU HA 1 57 ALA H 5.000 . 5.000 3.504 3.478 3.531 . 0 0 "[ . 1 ]" 1
163 1 56 GLN HA 1 57 ALA H 3.400 . 3.400 3.518 3.516 3.522 0.122 5 0 "[ . 1 ]" 1
164 1 54 LEU HA 1 58 LEU H 5.000 . 5.000 3.577 3.483 3.678 . 0 0 "[ . 1 ]" 1
165 1 55 LYS HA 1 58 LEU H 5.000 . 5.000 3.416 3.388 3.428 . 0 0 "[ . 1 ]" 1
166 1 57 ALA HA 1 58 LEU H 5.000 . 5.000 3.553 3.545 3.558 . 0 0 "[ . 1 ]" 1
167 1 55 LYS HA 1 59 LYS H 5.000 . 5.000 2.887 2.862 2.914 . 0 0 "[ . 1 ]" 1
168 1 56 GLN HA 1 59 LYS H 5.000 . 5.000 4.035 3.994 4.061 . 0 0 "[ . 1 ]" 1
169 1 57 ALA HA 1 59 LYS H 5.000 . 5.000 4.839 4.807 4.864 . 0 0 "[ . 1 ]" 1
170 1 58 LEU HA 1 59 LYS H 5.000 . 5.000 3.555 3.547 3.560 . 0 0 "[ . 1 ]" 1
171 1 56 GLN HA 1 60 ARG H 5.000 . 5.000 3.476 3.458 3.497 . 0 0 "[ . 1 ]" 1
172 1 57 ALA HA 1 60 ARG H 5.000 . 5.000 3.542 3.521 3.581 . 0 0 "[ . 1 ]" 1
173 1 58 LEU HA 1 60 ARG H 5.000 . 5.000 4.438 4.369 4.517 . 0 0 "[ . 1 ]" 1
174 1 59 LYS HA 1 60 ARG H 3.400 . 3.400 3.571 3.559 3.590 0.190 3 0 "[ . 1 ]" 1
175 1 57 ALA HA 1 61 GLU H 5.000 . 5.000 4.255 3.705 4.499 . 0 0 "[ . 1 ]" 1
176 1 58 LEU HA 1 61 GLU H 5.000 . 5.000 3.955 3.744 4.102 . 0 0 "[ . 1 ]" 1
177 1 59 LYS HA 1 61 GLU H 5.000 . 5.000 4.145 3.944 4.621 . 0 0 "[ . 1 ]" 1
178 1 60 ARG HA 1 61 GLU H 3.400 . 3.400 3.484 3.468 3.513 0.113 6 0 "[ . 1 ]" 1
179 1 58 LEU HA 1 62 LEU H 5.000 . 5.000 4.519 4.029 4.695 . 0 0 "[ . 1 ]" 1
180 1 59 LYS HA 1 62 LEU H 5.000 . 5.000 3.215 2.959 3.554 . 0 0 "[ . 1 ]" 1
181 1 60 ARG HA 1 62 LEU H 5.000 . 5.000 4.716 4.599 4.794 . 0 0 "[ . 1 ]" 1
182 1 61 GLU HA 1 62 LEU H 5.000 . 5.000 3.551 3.538 3.558 . 0 0 "[ . 1 ]" 1
183 1 59 LYS HA 1 63 ASN H 5.000 . 5.000 3.454 3.439 3.467 . 0 0 "[ . 1 ]" 1
184 1 60 ARG HA 1 63 ASN H 3.400 . 3.400 3.463 3.446 3.478 0.078 8 0 "[ . 1 ]" 1
185 1 62 LEU HA 1 63 ASN H 5.000 . 5.000 3.518 3.496 3.544 . 0 0 "[ . 1 ]" 1
186 1 63 ASN H 1 63 ASN HA 2.800 . 2.800 2.837 2.816 2.852 0.052 9 0 "[ . 1 ]" 1
187 1 63 ASN H 1 63 ASN HB3 2.800 . 2.800 2.552 2.505 2.639 . 0 0 "[ . 1 ]" 1
188 1 60 ARG HA 1 64 ARG H 5.000 . 5.000 4.144 3.954 4.347 . 0 0 "[ . 1 ]" 1
189 1 61 GLU HA 1 64 ARG H 3.400 . 3.400 3.425 3.402 3.451 0.051 10 0 "[ . 1 ]" 1
190 1 62 LEU HA 1 64 ARG H 5.000 . 5.000 3.995 3.716 4.196 . 0 0 "[ . 1 ]" 1
191 1 63 ASN HA 1 64 ARG H 3.400 . 3.400 3.474 3.401 3.501 0.101 2 0 "[ . 1 ]" 1
192 1 61 GLU HA 1 65 GLY H 5.000 . 5.000 4.451 3.848 4.933 . 0 0 "[ . 1 ]" 1
193 1 62 LEU HA 1 65 GLY H 5.000 . 5.000 3.514 3.222 3.666 . 0 0 "[ . 1 ]" 1
194 1 64 ARG HA 1 65 GLY H 5.000 . 5.000 3.545 3.508 3.580 . 0 0 "[ . 1 ]" 1
195 1 65 GLY H 1 65 GLY HA3 2.800 . 2.800 2.764 2.705 2.822 0.022 10 0 "[ . 1 ]" 1
196 1 65 GLY H 1 65 GLY HA2 2.800 . 2.800 2.832 2.776 2.868 0.068 4 0 "[ . 1 ]" 1
197 1 62 LEU HA 1 66 VAL H 5.000 . 5.000 2.609 2.258 2.842 . 0 0 "[ . 1 ]" 1
198 1 63 ASN HA 1 66 VAL H 5.000 . 5.000 4.203 4.028 4.783 . 0 0 "[ . 1 ]" 1
199 1 64 ARG HA 1 66 VAL H 5.000 . 5.000 5.054 4.994 5.097 0.097 10 0 "[ . 1 ]" 1
200 1 65 GLY HA2 1 66 VAL H 3.400 . 3.400 2.855 2.821 2.890 . 0 0 "[ . 1 ]" 1
201 1 68 LYS HA 1 69 GLN H 5.000 . 5.000 2.991 2.219 3.568 . 0 0 "[ . 1 ]" 1
202 1 69 GLN HA 1 70 VAL H 3.400 . 3.400 2.444 2.137 3.412 0.012 12 0 "[ . 1 ]" 1
203 1 71 LYS HA 1 72 GLY H 2.800 . 2.800 2.539 2.263 2.827 0.027 12 0 "[ . 1 ]" 1
204 1 72 GLY H 1 72 GLY HA2 2.800 . 2.800 2.783 2.301 2.929 0.129 8 0 "[ . 1 ]" 1
205 1 72 GLY HA3 1 73 LYS H 5.000 . 5.000 2.734 2.321 3.560 . 0 0 "[ . 1 ]" 1
206 1 72 GLY HA2 1 73 LYS H 2.800 . 2.800 2.585 2.142 2.825 0.025 12 0 "[ . 1 ]" 1
207 1 73 LYS HA 1 74 GLY H 2.800 . 2.800 2.416 2.123 2.842 0.042 8 0 "[ . 1 ]" 1
208 1 74 GLY H 1 74 GLY HA2 2.800 . 2.800 2.412 2.277 2.816 0.016 11 0 "[ . 1 ]" 1
209 1 74 GLY HA3 1 75 ALA H 3.400 . 3.400 2.325 2.151 3.076 . 0 0 "[ . 1 ]" 1
210 1 74 GLY HA2 1 75 ALA H 3.400 . 3.400 3.307 2.199 3.469 0.069 8 0 "[ . 1 ]" 1
211 1 75 ALA HA 1 76 SER H 3.400 . 3.400 3.396 2.760 3.522 0.122 9 0 "[ . 1 ]" 1
212 1 76 SER H 1 76 SER HB3 3.400 . 3.400 2.984 2.513 3.428 0.028 8 0 "[ . 1 ]" 1
213 1 76 SER HA 1 77 GLY H 5.000 . 5.000 2.852 2.842 2.869 . 0 0 "[ . 1 ]" 1
214 1 76 SER HB3 1 77 GLY H 2.800 . 2.800 2.265 1.885 2.729 . 0 0 "[ . 1 ]" 1
215 1 77 GLY H 1 77 GLY HA2 2.800 . 2.800 2.780 2.717 2.858 0.058 6 0 "[ . 1 ]" 1
216 1 78 SER HA 1 79 PHE H 5.000 . 5.000 2.781 2.128 3.539 . 0 0 "[ . 1 ]" 1
217 1 79 PHE HA 1 80 VAL H 5.000 . 5.000 2.482 2.151 3.576 . 0 0 "[ . 1 ]" 1
218 1 82 VAL HA 1 83 GLN H 2.800 . 2.800 2.665 2.311 2.837 0.037 7 0 "[ . 1 ]" 1
219 1 83 GLN HA 1 84 LYS H 3.400 . 3.400 3.513 3.461 3.527 0.127 4 0 "[ . 1 ]" 1
220 1 84 LYS HA 1 85 SER H 3.400 . 3.400 3.493 3.455 3.523 0.123 10 0 "[ . 1 ]" 1
221 1 85 SER H 1 85 SER HB3 3.400 . 3.400 3.423 3.405 3.455 0.055 9 0 "[ . 1 ]" 1
222 1 85 SER HA 1 86 ARG H 2.800 . 2.800 2.802 2.655 2.891 0.091 12 0 "[ . 1 ]" 1
223 1 85 SER HB3 1 86 ARG H 5.000 . 5.000 4.430 4.140 4.664 . 0 0 "[ . 1 ]" 1
224 1 86 ARG H 1 86 ARG HA 2.800 . 2.800 2.839 2.787 2.883 0.083 4 0 "[ . 1 ]" 1
225 1 87 LYS HA 1 88 THR H 3.400 . 3.400 2.336 2.141 2.659 . 0 0 "[ . 1 ]" 1
226 1 8 PRO HB3 1 9 ARG H 3.400 . 3.400 3.213 2.941 3.425 0.025 1 0 "[ . 1 ]" 1
227 1 11 LYS H 1 11 LYS HB2 2.800 . 2.800 2.689 2.512 2.818 0.018 12 0 "[ . 1 ]" 1
228 1 12 MET H 1 12 MET HB3 2.800 . 2.800 2.860 2.844 2.874 0.074 1 0 "[ . 1 ]" 1
229 1 12 MET HB3 1 13 ASP H 2.800 . 2.800 2.741 2.430 2.809 0.009 7 0 "[ . 1 ]" 1
230 1 13 ASP H 1 13 ASP QB 2.800 . 2.800 2.240 2.113 2.527 . 0 0 "[ . 1 ]" 1
231 1 13 ASP QB 1 14 ALA H 3.400 . 3.400 2.714 2.527 2.869 . 0 0 "[ . 1 ]" 1
232 1 11 LYS HB3 1 15 ILE H 5.000 . 5.000 4.969 4.834 5.011 0.011 8 0 "[ . 1 ]" 1
233 1 15 ILE H 1 15 ILE HB 2.800 . 2.800 2.529 2.259 2.652 . 0 0 "[ . 1 ]" 1
234 1 16 LEU H 1 16 LEU HB3 2.800 . 2.800 2.753 2.683 2.816 0.016 4 0 "[ . 1 ]" 1
235 1 16 LEU HB3 1 17 THR H 3.400 . 3.400 2.919 2.785 3.018 . 0 0 "[ . 1 ]" 1
236 1 16 LEU H 1 18 GLU HB3 5.000 . 5.000 5.036 5.021 5.047 0.047 11 0 "[ . 1 ]" 1
237 1 16 LEU HB3 1 18 GLU H 5.000 . 5.000 5.017 4.985 5.043 0.043 3 0 "[ . 1 ]" 1
238 1 17 THR H 1 18 GLU HB2 5.000 . 5.000 5.033 5.005 5.054 0.054 11 0 "[ . 1 ]" 1
239 1 18 GLU H 1 18 GLU HB3 2.800 . 2.800 2.310 2.262 2.360 . 0 0 "[ . 1 ]" 1
240 1 18 GLU H 1 18 GLU HB2 2.800 . 2.800 2.706 2.672 2.748 . 0 0 "[ . 1 ]" 1
241 1 18 GLU HB3 1 19 ALA H 3.400 . 3.400 2.705 2.589 2.855 . 0 0 "[ . 1 ]" 1
242 1 18 GLU HB2 1 22 ALA H 5.000 . 5.000 5.058 5.036 5.086 0.086 6 0 "[ . 1 ]" 1
243 1 21 LYS HB3 1 22 ALA H 2.800 . 2.800 2.365 2.336 2.393 . 0 0 "[ . 1 ]" 1
244 1 21 LYS HB3 1 23 CYS H 5.000 . 5.000 4.904 4.866 4.955 . 0 0 "[ . 1 ]" 1
245 1 22 ALA H 1 23 CYS HB2 5.000 . 5.000 4.612 4.580 4.660 . 0 0 "[ . 1 ]" 1
246 1 20 ILE H 1 24 PHE HB2 5.000 . 5.000 5.026 5.007 5.043 0.043 12 0 "[ . 1 ]" 1
247 1 23 CYS HB2 1 24 PHE H 5.000 . 5.000 3.322 3.223 3.410 . 0 0 "[ . 1 ]" 1
248 1 24 PHE H 1 24 PHE HB3 2.800 . 2.800 2.854 2.822 2.880 0.080 6 0 "[ . 1 ]" 1
249 1 24 PHE H 1 24 PHE HB2 2.800 . 2.800 2.296 2.253 2.347 . 0 0 "[ . 1 ]" 1
250 1 23 CYS HB3 1 25 GLN H 5.000 . 5.000 4.698 4.667 4.743 . 0 0 "[ . 1 ]" 1
251 1 24 PHE HB3 1 25 GLN H 5.000 . 5.000 2.834 2.720 2.946 . 0 0 "[ . 1 ]" 1
252 1 26 LYS H 1 26 LYS HB3 3.400 . 3.400 2.906 2.500 3.196 . 0 0 "[ . 1 ]" 1
253 1 25 GLN HB3 1 27 SER H 5.000 . 5.000 5.034 5.002 5.047 0.047 2 0 "[ . 1 ]" 1
254 1 24 PHE HB3 1 28 GLY H 5.000 . 5.000 5.052 5.042 5.061 0.061 10 0 "[ . 1 ]" 1
255 1 26 LYS HB3 1 28 GLY H 5.000 . 5.000 4.503 4.382 4.702 . 0 0 "[ . 1 ]" 1
256 1 31 VAL HB 1 32 VAL H 3.400 . 3.400 3.410 3.402 3.418 0.018 8 0 "[ . 1 ]" 1
257 1 32 VAL H 1 32 VAL HB 2.800 . 2.800 2.635 2.614 2.686 . 0 0 "[ . 1 ]" 1
258 1 32 VAL HB 1 33 ALA H 2.800 . 2.800 2.652 2.497 2.766 . 0 0 "[ . 1 ]" 1
259 1 33 ALA H 1 33 ALA MB 2.800 . 2.800 2.188 2.119 2.234 . 0 0 "[ . 1 ]" 1
260 1 31 VAL HB 1 35 ARG H 5.000 . 5.000 5.034 5.021 5.048 0.048 11 0 "[ . 1 ]" 1
261 1 35 ARG H 1 35 ARG HB2 2.800 . 2.800 2.128 2.061 2.469 . 0 0 "[ . 1 ]" 1
262 1 35 ARG HB2 1 36 LYS H 3.400 . 3.400 2.959 2.346 3.285 . 0 0 "[ . 1 ]" 1
263 1 36 LYS H 1 36 LYS HB2 2.800 . 2.800 2.170 2.068 2.496 . 0 0 "[ . 1 ]" 1
264 1 36 LYS H 1 37 TYR HB3 5.000 . 5.000 4.850 4.654 4.983 . 0 0 "[ . 1 ]" 1
265 1 36 LYS H 1 37 TYR HB2 5.000 . 5.000 5.032 5.000 5.063 0.063 2 0 "[ . 1 ]" 1
266 1 37 TYR H 1 37 TYR HB2 2.800 . 2.800 2.599 2.535 2.688 . 0 0 "[ . 1 ]" 1
267 1 38 ILE H 1 38 ILE HB 2.800 . 2.800 2.796 2.745 2.823 0.023 5 0 "[ . 1 ]" 1
268 1 38 ILE HB 1 39 ILE H 2.800 . 2.800 2.641 2.584 2.733 . 0 0 "[ . 1 ]" 1
269 1 39 ILE H 1 39 ILE HB 2.800 . 2.800 2.580 2.550 2.607 . 0 0 "[ . 1 ]" 1
270 1 39 ILE HB 1 40 HIS H 2.800 . 2.800 2.313 2.259 2.403 . 0 0 "[ . 1 ]" 1
271 1 37 TYR HB2 1 41 LYS H 5.000 . 5.000 5.124 5.103 5.145 0.145 3 0 "[ . 1 ]" 1
272 1 39 ILE HB 1 41 LYS H 5.000 . 5.000 4.831 4.771 4.931 . 0 0 "[ . 1 ]" 1
273 1 40 HIS HB3 1 41 LYS H 2.800 . 2.800 2.432 2.375 2.493 . 0 0 "[ . 1 ]" 1
274 1 38 ILE HB 1 42 TYR H 5.000 . 5.000 5.073 5.054 5.097 0.097 11 0 "[ . 1 ]" 1
275 1 42 TYR HB3 1 44 SER H 5.000 . 5.000 2.504 2.413 2.595 . 0 0 "[ . 1 ]" 1
276 1 43 PRO QB 1 44 SER H . . 3.400 3.258 3.245 3.272 . 0 0 "[ . 1 ]" 1
277 1 46 GLU HB3 1 47 LEU H 5.000 . 5.000 2.657 2.123 3.803 . 0 0 "[ . 1 ]" 1
278 1 47 LEU H 1 47 LEU QB 2.800 . 2.800 2.258 2.223 2.268 . 0 0 "[ . 1 ]" 1
279 1 47 LEU QB 1 48 GLU H 5.000 . 5.000 2.379 2.360 2.412 . 0 0 "[ . 1 ]" 1
280 1 48 GLU H 1 48 GLU HB3 3.400 . 3.400 3.394 3.359 3.403 0.003 4 0 "[ . 1 ]" 1
281 1 48 GLU HB3 1 49 ARG H 3.400 . 3.400 3.397 3.346 3.412 0.012 4 0 "[ . 1 ]" 1
282 1 50 ARG H 1 50 ARG HB3 3.400 . 3.400 2.938 2.697 3.308 . 0 0 "[ . 1 ]" 1
283 1 48 GLU HB3 1 51 GLY H 5.000 . 5.000 4.924 4.869 4.966 . 0 0 "[ . 1 ]" 1
284 1 50 ARG HB3 1 51 GLY H 5.000 . 5.000 4.038 3.980 4.167 . 0 0 "[ . 1 ]" 1
285 1 52 TYR H 1 52 TYR HB3 2.800 . 2.800 2.649 2.469 2.801 0.001 7 0 "[ . 1 ]" 1
286 1 54 LEU H 1 54 LEU HB3 3.400 . 3.400 2.474 2.307 2.509 . 0 0 "[ . 1 ]" 1
287 1 55 LYS H 1 55 LYS HB3 2.800 . 2.800 2.814 2.591 2.852 0.052 1 0 "[ . 1 ]" 1
288 1 53 LEU H 1 56 GLN HB3 5.000 . 5.000 4.976 4.929 5.004 0.004 1 0 "[ . 1 ]" 1
289 1 55 LYS HB3 1 56 GLN H 3.400 . 3.400 2.636 2.599 2.671 . 0 0 "[ . 1 ]" 1
290 1 56 GLN H 1 56 GLN HB3 3.400 . 3.400 2.566 2.509 2.617 . 0 0 "[ . 1 ]" 1
291 1 56 GLN HB3 1 57 ALA H 3.400 . 3.400 2.539 2.521 2.565 . 0 0 "[ . 1 ]" 1
292 1 58 LEU H 1 58 LEU HB3 3.400 . 3.400 2.581 2.413 2.767 . 0 0 "[ . 1 ]" 1
293 1 58 LEU HB2 1 59 LYS H 3.400 . 3.400 3.640 3.478 3.744 0.344 9 0 "[ . 1 ]" 1
294 1 59 LYS H 1 59 LYS HB3 2.800 . 2.800 2.255 2.221 2.283 . 0 0 "[ . 1 ]" 1
295 1 60 ARG H 1 60 ARG HB3 2.800 . 2.800 2.452 2.377 2.602 . 0 0 "[ . 1 ]" 1
296 1 61 GLU H 1 61 GLU QB 3.400 . 3.400 2.085 2.073 2.099 . 0 0 "[ . 1 ]" 1
297 1 59 LYS H 1 62 LEU HB2 5.000 . 5.000 4.929 4.660 5.025 0.025 10 0 "[ . 1 ]" 1
298 1 61 GLU QB 1 62 LEU H 2.800 . 2.800 2.506 2.448 2.557 . 0 0 "[ . 1 ]" 1
299 1 60 ARG H 1 63 ASN HB3 5.000 . 5.000 4.776 4.624 4.943 . 0 0 "[ . 1 ]" 1
300 1 62 LEU H 1 63 ASN HB3 5.000 . 5.000 4.883 4.795 4.975 . 0 0 "[ . 1 ]" 1
301 1 62 LEU HB2 1 63 ASN H 3.400 . 3.400 2.822 2.665 3.048 . 0 0 "[ . 1 ]" 1
302 1 63 ASN H 1 63 ASN HB2 2.800 . 2.800 2.538 2.448 2.583 . 0 0 "[ . 1 ]" 1
303 1 62 LEU HB2 1 64 ARG H 5.000 . 5.000 4.957 4.723 5.026 0.026 8 0 "[ . 1 ]" 1
304 1 63 ASN HB3 1 64 ARG H 3.400 . 3.400 2.947 2.848 3.212 . 0 0 "[ . 1 ]" 1
305 1 64 ARG H 1 64 ARG HB2 3.400 . 3.400 2.135 2.075 2.273 . 0 0 "[ . 1 ]" 1
306 1 64 ARG HB3 1 65 GLY H 5.000 . 5.000 2.889 2.473 3.449 . 0 0 "[ . 1 ]" 1
307 1 64 ARG HB2 1 65 GLY H 3.400 . 3.400 2.915 2.697 3.298 . 0 0 "[ . 1 ]" 1
308 1 62 LEU HB2 1 66 VAL H 5.000 . 5.000 5.031 5.019 5.051 0.051 10 0 "[ . 1 ]" 1
309 1 61 GLU QB 1 69 GLN H 5.000 . 5.000 4.818 4.745 4.910 . 0 0 "[ . 1 ]" 1
310 1 69 GLN HB3 1 70 VAL H 5.000 . 5.000 4.080 3.478 4.587 . 0 0 "[ . 1 ]" 1
311 1 71 LYS HB3 1 72 GLY H 3.400 . 3.400 2.522 1.927 3.369 . 0 0 "[ . 1 ]" 1
312 1 73 LYS H 1 73 LYS HB3 3.400 . 3.400 3.008 2.561 3.397 . 0 0 "[ . 1 ]" 1
313 1 73 LYS HB3 1 74 GLY H 5.000 . 5.000 3.983 3.449 4.649 . 0 0 "[ . 1 ]" 1
314 1 73 LYS HB2 1 74 GLY H 5.000 . 5.000 3.619 1.946 4.658 . 0 0 "[ . 1 ]" 1
315 1 73 LYS HB2 1 79 PHE H 5.000 . 5.000 4.964 4.686 5.058 0.058 7 0 "[ . 1 ]" 1
316 1 71 LYS HB3 1 80 VAL H 5.000 . 5.000 4.577 2.923 5.031 0.031 7 0 "[ . 1 ]" 1
317 1 72 GLY H 1 80 VAL HB 5.000 . 5.000 4.980 4.763 5.044 0.044 12 0 "[ . 1 ]" 1
318 1 79 PHE HB2 1 80 VAL H 5.000 . 5.000 4.188 2.986 4.672 . 0 0 "[ . 1 ]" 1
319 1 81 VAL HB 1 82 VAL H 5.000 . 5.000 4.202 2.722 4.647 . 0 0 "[ . 1 ]" 1
320 1 24 PHE HB3 1 83 GLN H 5.000 . 5.000 4.032 3.471 5.024 0.024 12 0 "[ . 1 ]" 1
321 1 25 GLN HB3 1 83 GLN H 5.000 . 5.000 4.689 3.654 5.009 0.009 4 0 "[ . 1 ]" 1
322 1 82 VAL HB 1 83 GLN H 2.800 . 2.800 2.246 1.798 2.805 0.005 2 0 "[ . 1 ]" 1
323 1 82 VAL HB 1 84 LYS H 5.000 . 5.000 4.420 2.533 5.004 0.004 10 0 "[ . 1 ]" 1
324 1 83 GLN HB2 1 84 LYS H 3.400 . 3.400 2.199 1.892 3.092 . 0 0 "[ . 1 ]" 1
325 1 83 GLN HB2 1 85 SER H 5.000 . 5.000 4.115 3.406 5.070 0.070 1 0 "[ . 1 ]" 1
326 1 84 LYS HB3 1 85 SER H 3.400 . 3.400 2.605 1.874 3.431 0.031 8 0 "[ . 1 ]" 1
327 1 81 VAL H 1 86 ARG HB3 5.000 . 5.000 4.649 3.867 5.022 0.022 1 0 "[ . 1 ]" 1
328 1 83 GLN HB3 1 86 ARG H 5.000 . 5.000 4.981 4.746 5.029 0.029 10 0 "[ . 1 ]" 1
329 1 84 LYS HB2 1 86 ARG H 5.000 . 5.000 4.750 4.207 5.072 0.072 1 0 "[ . 1 ]" 1
330 1 85 SER H 1 86 ARG HB2 5.000 . 5.000 4.031 3.717 5.017 0.017 9 0 "[ . 1 ]" 1
331 1 86 ARG H 1 86 ARG HB3 3.400 . 3.400 2.800 2.215 3.219 . 0 0 "[ . 1 ]" 1
332 1 86 ARG H 1 86 ARG HB2 3.400 . 3.400 2.403 2.154 3.492 0.092 9 0 "[ . 1 ]" 1
333 1 79 PHE H 1 87 LYS HB3 5.000 . 5.000 4.928 4.595 5.045 0.045 8 0 "[ . 1 ]" 1
334 1 85 SER HB3 1 87 LYS H 5.000 . 5.000 4.840 4.148 5.055 0.055 11 0 "[ . 1 ]" 1
335 1 87 LYS H 1 87 LYS HB3 3.400 . 3.400 3.199 2.740 3.452 0.052 10 0 "[ . 1 ]" 1
336 1 87 LYS H 1 87 LYS HB2 3.400 . 3.400 2.958 2.106 3.522 0.122 8 0 "[ . 1 ]" 1
337 1 11 LYS H 1 12 MET H 3.400 . 3.400 1.778 1.756 1.789 0.044 1 0 "[ . 1 ]" 1
338 1 11 LYS H 1 13 ASP H 5.000 . 5.000 3.852 3.675 4.018 . 0 0 "[ . 1 ]" 1
339 1 12 MET H 1 14 ALA H 5.000 . 5.000 4.212 3.874 4.577 . 0 0 "[ . 1 ]" 1
340 1 13 ASP H 1 14 ALA H 2.800 . 2.800 2.630 2.433 2.803 0.003 7 0 "[ . 1 ]" 1
341 1 13 ASP H 1 15 ILE H 5.000 . 5.000 3.995 3.825 4.131 . 0 0 "[ . 1 ]" 1
342 1 14 ALA H 1 15 ILE H 2.800 . 2.800 2.500 2.459 2.566 . 0 0 "[ . 1 ]" 1
343 1 14 ALA H 1 16 LEU H 5.000 . 5.000 4.233 4.190 4.317 . 0 0 "[ . 1 ]" 1
344 1 15 ILE H 1 16 LEU H 2.800 . 2.800 2.671 2.639 2.731 . 0 0 "[ . 1 ]" 1
345 1 15 ILE H 1 17 THR H 5.000 . 5.000 3.802 3.734 3.871 . 0 0 "[ . 1 ]" 1
346 1 16 LEU H 1 17 THR H . . 3.400 2.360 2.316 2.450 . 0 0 "[ . 1 ]" 1
347 1 17 THR H 1 18 GLU H 5.000 . 5.000 2.501 2.474 2.527 . 0 0 "[ . 1 ]" 1
348 1 17 THR H 1 19 ALA H 5.000 . 5.000 4.017 3.891 4.137 . 0 0 "[ . 1 ]" 1
349 1 18 GLU H 1 19 ALA H 2.800 . 2.800 2.555 2.494 2.597 . 0 0 "[ . 1 ]" 1
350 1 18 GLU H 1 20 ILE H 5.000 . 5.000 4.246 4.024 4.441 . 0 0 "[ . 1 ]" 1
351 1 19 ALA H 1 20 ILE H 2.800 . 2.800 2.732 2.638 2.789 . 0 0 "[ . 1 ]" 1
352 1 20 ILE H 1 21 LYS H 3.400 . 3.400 2.655 2.562 2.747 . 0 0 "[ . 1 ]" 1
353 1 20 ILE H 1 22 ALA H 5.000 . 5.000 4.347 4.239 4.414 . 0 0 "[ . 1 ]" 1
354 1 21 LYS H 1 22 ALA H 2.800 . 2.800 2.762 2.747 2.785 . 0 0 "[ . 1 ]" 1
355 1 21 LYS H 1 23 CYS H 5.000 . 5.000 4.172 4.120 4.206 . 0 0 "[ . 1 ]" 1
356 1 22 ALA H 1 23 CYS H 2.800 . 2.800 2.608 2.584 2.626 . 0 0 "[ . 1 ]" 1
357 1 22 ALA H 1 24 PHE H 5.000 . 5.000 4.521 4.421 4.615 . 0 0 "[ . 1 ]" 1
358 1 23 CYS H 1 24 PHE H 2.800 . 2.800 2.757 2.727 2.815 0.015 6 0 "[ . 1 ]" 1
359 1 27 SER H 1 28 GLY H 3.400 . 3.400 1.983 1.974 1.996 . 0 0 "[ . 1 ]" 1
360 1 31 VAL H 1 32 VAL H 3.400 . 3.400 2.804 2.787 2.833 . 0 0 "[ . 1 ]" 1
361 1 31 VAL H 1 33 ALA H 5.000 . 5.000 4.201 4.150 4.327 . 0 0 "[ . 1 ]" 1
362 1 32 VAL H 1 33 ALA H 5.000 . 5.000 2.626 2.592 2.662 . 0 0 "[ . 1 ]" 1
363 1 32 VAL H 1 34 ILE H 5.000 . 5.000 4.370 4.316 4.429 . 0 0 "[ . 1 ]" 1
364 1 33 ALA H 1 34 ILE H 3.400 . 3.400 2.829 2.798 2.865 . 0 0 "[ . 1 ]" 1
365 1 33 ALA H 1 35 ARG H 5.000 . 5.000 4.147 4.124 4.168 . 0 0 "[ . 1 ]" 1
366 1 34 ILE H 1 36 LYS H 5.000 . 5.000 4.320 4.266 4.359 . 0 0 "[ . 1 ]" 1
367 1 35 ARG H 1 36 LYS H 3.400 . 3.400 2.771 2.733 2.824 . 0 0 "[ . 1 ]" 1
368 1 35 ARG H 1 37 TYR H 5.000 . 5.000 3.840 3.790 3.887 . 0 0 "[ . 1 ]" 1
369 1 36 LYS H 1 37 TYR H 2.800 . 2.800 2.643 2.583 2.704 . 0 0 "[ . 1 ]" 1
370 1 36 LYS H 1 38 ILE H 5.000 . 5.000 4.473 4.423 4.563 . 0 0 "[ . 1 ]" 1
371 1 37 TYR H 1 38 ILE H 2.800 . 2.800 2.714 2.673 2.754 . 0 0 "[ . 1 ]" 1
372 1 38 ILE H 1 39 ILE H 5.000 . 5.000 2.591 2.561 2.630 . 0 0 "[ . 1 ]" 1
373 1 38 ILE H 1 40 HIS H 5.000 . 5.000 4.358 4.312 4.416 . 0 0 "[ . 1 ]" 1
374 1 39 ILE H 1 40 HIS H 3.400 . 3.400 2.732 2.652 2.795 . 0 0 "[ . 1 ]" 1
375 1 39 ILE H 1 41 LYS H 5.000 . 5.000 4.139 4.083 4.170 . 0 0 "[ . 1 ]" 1
376 1 40 HIS H 1 41 LYS H . . 2.800 2.573 2.561 2.582 . 0 0 "[ . 1 ]" 1
377 1 40 HIS H 1 42 TYR H 5.000 . 5.000 4.146 4.085 4.224 . 0 0 "[ . 1 ]" 1
378 1 41 LYS H 1 42 TYR H 2.800 . 2.800 2.734 2.679 2.813 0.013 5 0 "[ . 1 ]" 1
379 1 44 SER H 1 45 LEU H 2.800 . 2.800 2.807 2.794 2.816 0.016 11 0 "[ . 1 ]" 1
380 1 45 LEU H 1 46 GLU H 2.800 . 2.800 2.890 2.881 2.896 0.096 10 0 "[ . 1 ]" 1
381 1 46 GLU H 1 47 LEU H 3.400 . 3.400 2.919 2.904 2.934 . 0 0 "[ . 1 ]" 1
382 1 47 LEU H 1 48 GLU H 5.000 . 5.000 2.528 2.511 2.545 . 0 0 "[ . 1 ]" 1
383 1 48 GLU H 1 49 ARG H 5.000 . 5.000 2.771 2.751 2.786 . 0 0 "[ . 1 ]" 1
384 1 49 ARG H 1 50 ARG H . . 2.800 2.807 2.784 2.818 0.018 2 0 "[ . 1 ]" 1
385 1 49 ARG H 1 51 GLY H 5.000 . 5.000 4.379 4.330 4.406 . 0 0 "[ . 1 ]" 1
386 1 50 ARG H 1 51 GLY H . . 3.400 2.812 2.760 2.835 . 0 0 "[ . 1 ]" 1
387 1 51 GLY H 1 52 TYR H 3.400 . 3.400 2.799 2.789 2.810 . 0 0 "[ . 1 ]" 1
388 1 51 GLY H 1 53 LEU H 5.000 . 5.000 5.082 5.072 5.105 0.105 5 0 "[ . 1 ]" 1
389 1 52 TYR H 1 53 LEU H 3.400 . 3.400 2.695 2.687 2.708 . 0 0 "[ . 1 ]" 1
390 1 52 TYR H 1 54 LEU H 5.000 . 5.000 3.950 3.909 3.981 . 0 0 "[ . 1 ]" 1
391 1 53 LEU H 1 54 LEU H 5.000 . 5.000 2.498 2.471 2.507 . 0 0 "[ . 1 ]" 1
392 1 53 LEU H 1 55 LYS H 5.000 . 5.000 4.217 4.200 4.228 . 0 0 "[ . 1 ]" 1
393 1 54 LEU H 1 55 LYS H 3.400 . 3.400 2.754 2.738 2.764 . 0 0 "[ . 1 ]" 1
394 1 54 LEU H 1 56 GLN H 5.000 . 5.000 4.054 4.029 4.077 . 0 0 "[ . 1 ]" 1
395 1 55 LYS H 1 56 GLN H . . 3.400 2.633 2.604 2.651 . 0 0 "[ . 1 ]" 1
396 1 55 LYS H 1 57 ALA H 5.000 . 5.000 4.125 4.093 4.168 . 0 0 "[ . 1 ]" 1
397 1 56 GLN H 1 57 ALA H 3.400 . 3.400 2.676 2.640 2.709 . 0 0 "[ . 1 ]" 1
398 1 56 GLN H 1 58 LEU H 5.000 . 5.000 4.241 4.205 4.290 . 0 0 "[ . 1 ]" 1
399 1 57 ALA H 1 58 LEU H 2.800 . 2.800 2.644 2.628 2.665 . 0 0 "[ . 1 ]" 1
400 1 57 ALA H 1 59 LYS H 5.000 . 5.000 4.154 4.116 4.175 . 0 0 "[ . 1 ]" 1
401 1 58 LEU H 1 59 LYS H 3.400 . 3.400 2.720 2.625 2.750 . 0 0 "[ . 1 ]" 1
402 1 58 LEU H 1 60 ARG H 5.000 . 5.000 3.919 3.872 3.978 . 0 0 "[ . 1 ]" 1
403 1 59 LYS H 1 60 ARG H . . 2.800 2.730 2.706 2.777 . 0 0 "[ . 1 ]" 1
404 1 59 LYS H 1 61 GLU H 5.000 . 5.000 4.344 4.236 4.541 . 0 0 "[ . 1 ]" 1
405 1 60 ARG H 1 61 GLU H 2.800 . 2.800 2.652 2.597 2.710 . 0 0 "[ . 1 ]" 1
406 1 60 ARG H 1 62 LEU H 5.000 . 5.000 4.290 4.130 4.366 . 0 0 "[ . 1 ]" 1
407 1 61 GLU H 1 62 LEU H . . 2.800 2.632 2.527 2.738 . 0 0 "[ . 1 ]" 1
408 1 61 GLU H 1 63 ASN H 5.000 . 5.000 3.766 3.657 3.957 . 0 0 "[ . 1 ]" 1
409 1 62 LEU H 1 63 ASN H . . 2.800 2.601 2.535 2.670 . 0 0 "[ . 1 ]" 1
410 1 62 LEU H 1 64 ARG H 5.000 . 5.000 3.952 3.778 4.083 . 0 0 "[ . 1 ]" 1
411 1 63 ASN H 1 64 ARG H 2.800 . 2.800 2.550 2.502 2.611 . 0 0 "[ . 1 ]" 1
412 1 63 ASN H 1 65 GLY H 5.000 . 5.000 4.407 4.237 4.675 . 0 0 "[ . 1 ]" 1
413 1 64 ARG H 1 65 GLY H 5.000 . 5.000 2.624 2.429 2.839 . 0 0 "[ . 1 ]" 1
414 1 64 ARG H 1 66 VAL H 5.000 . 5.000 3.708 3.460 3.823 . 0 0 "[ . 1 ]" 1
415 1 65 GLY H 1 66 VAL H 2.800 . 2.800 2.009 1.826 2.129 . 0 0 "[ . 1 ]" 1
416 1 65 GLY H 1 67 ILE H 5.000 . 5.000 2.880 2.695 3.604 . 0 0 "[ . 1 ]" 1
417 1 66 VAL H 1 67 ILE H 2.800 . 2.800 2.739 2.597 2.881 0.081 4 0 "[ . 1 ]" 1
418 1 69 GLN H 1 70 VAL H 5.000 . 5.000 3.603 2.033 4.357 . 0 0 "[ . 1 ]" 1
419 1 72 GLY H 1 73 LYS H 5.000 . 5.000 4.162 3.324 4.636 . 0 0 "[ . 1 ]" 1
420 1 73 LYS H 1 74 GLY H 5.000 . 5.000 4.023 2.823 4.651 . 0 0 "[ . 1 ]" 1
421 1 74 GLY H 1 75 ALA H 5.000 . 5.000 4.069 2.971 4.466 . 0 0 "[ . 1 ]" 1
422 1 75 ALA H 1 76 SER H 5.000 . 5.000 2.854 2.614 3.687 . 0 0 "[ . 1 ]" 1
423 1 76 SER H 1 77 GLY H 5.000 . 5.000 4.323 4.282 4.383 . 0 0 "[ . 1 ]" 1
424 1 77 GLY H 1 78 SER H 3.400 . 3.400 3.060 2.841 3.438 0.038 1 0 "[ . 1 ]" 1
425 1 80 VAL H 1 81 VAL H 5.000 . 5.000 4.178 3.135 4.540 . 0 0 "[ . 1 ]" 1
426 1 87 LYS H 1 88 THR H 5.000 . 5.000 3.984 2.466 4.648 . 0 0 "[ . 1 ]" 1
427 1 9 ARG H 1 10 PRO QB 3.400 . 3.400 6.011 5.783 6.535 3.135 1 12 [+-**********] 1
428 1 40 HIS HB3 1 42 TYR H 5.000 . 5.000 5.046 5.029 5.068 0.068 2 0 "[ . 1 ]" 1
429 1 45 LEU H 1 47 LEU QB 3.400 . 3.400 5.966 5.931 6.016 2.616 7 12 [**-***+*****] 1
430 1 61 GLU QB 1 63 ASN H 3.400 . 3.400 4.443 4.360 4.598 1.198 1 12 [+-**********] 1
431 1 10 PRO QB 1 11 LYS H 3.400 . 3.400 2.415 1.979 2.887 . 0 0 "[ . 1 ]" 1
432 1 60 ARG H 1 61 GLU QB 3.400 . 3.400 4.357 4.308 4.420 1.020 8 12 [******-+****] 1
433 1 58 LEU HB3 1 60 ARG H 5.000 . 5.000 4.784 4.742 4.886 . 0 0 "[ . 1 ]" 1
434 1 12 MET H 1 13 ASP QB 5.000 . 5.000 4.537 4.359 4.829 . 0 0 "[ . 1 ]" 1
435 1 11 LYS H 1 12 MET HB2 3.400 . 3.400 3.501 3.489 3.509 0.109 3 0 "[ . 1 ]" 1
436 1 49 ARG HB2 1 50 ARG H 3.400 . 3.400 3.406 3.391 3.419 0.019 5 0 "[ . 1 ]" 1
437 1 35 ARG H 1 35 ARG HB3 3.400 . 3.400 3.252 3.022 3.541 0.141 6 0 "[ . 1 ]" 1
438 1 63 ASN HB2 1 64 ARG H 5.000 . 5.000 4.046 3.961 4.196 . 0 0 "[ . 1 ]" 1
439 1 55 LYS HB3 1 57 ALA H 5.000 . 5.000 5.032 5.021 5.042 0.042 11 0 "[ . 1 ]" 1
440 1 37 TYR H 1 39 ILE HB 5.000 . 5.000 4.967 4.901 5.004 0.004 3 0 "[ . 1 ]" 1
441 1 58 LEU H 1 58 LEU HB2 3.400 . 3.400 2.460 2.289 2.622 . 0 0 "[ . 1 ]" 1
442 1 48 GLU HB3 1 50 ARG H 5.000 . 5.000 4.882 4.857 4.912 . 0 0 "[ . 1 ]" 1
443 1 23 CYS H 1 23 CYS HB3 3.400 . 3.400 3.022 2.924 3.089 . 0 0 "[ . 1 ]" 1
444 1 18 GLU HB2 1 19 ALA H 5.000 . 5.000 4.002 3.938 4.075 . 0 0 "[ . 1 ]" 1
445 1 11 LYS HB3 1 12 MET H 3.400 . 3.400 3.387 3.083 3.431 0.031 9 0 "[ . 1 ]" 1
446 1 23 CYS H 1 23 CYS HB2 3.400 . 3.400 2.213 2.178 2.260 . 0 0 "[ . 1 ]" 1
447 1 36 LYS HB2 1 37 TYR H 3.400 . 3.400 3.153 2.880 3.394 . 0 0 "[ . 1 ]" 1
448 1 26 LYS HB3 1 27 SER H 3.400 . 3.400 2.544 2.477 2.721 . 0 0 "[ . 1 ]" 1
449 1 42 TYR HB3 1 45 LEU H 5.000 . 5.000 3.445 3.316 3.558 . 0 0 "[ . 1 ]" 1
450 1 42 TYR H 1 42 TYR HB3 3.400 . 3.400 3.412 3.375 3.443 0.043 8 0 "[ . 1 ]" 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 111
_Distance_constraint_stats_list.Viol_total 219.390
_Distance_constraint_stats_list.Viol_max 0.645
_Distance_constraint_stats_list.Viol_rms 0.1218
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0476
_Distance_constraint_stats_list.Viol_average_violations_only 0.1647
_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 12 MET 6.183 0.645 6 2 "[ .+ 1 *]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 15 ILE 7.359 0.623 12 5 "[ .- * **+]"
1 16 LEU 6.219 0.645 6 2 "[ .+ 1 *]"
1 17 THR 0.000 0.000 . 0 "[ . 1 ]"
1 18 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 19 ALA 7.359 0.623 12 5 "[ .- * **+]"
1 20 ILE 0.036 0.021 9 0 "[ . 1 ]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 33 ALA 0.048 0.018 10 0 "[ . 1 ]"
1 34 ILE 0.012 0.012 10 0 "[ . 1 ]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 37 TYR 0.637 0.065 8 0 "[ . 1 ]"
1 38 ILE 0.012 0.012 10 0 "[ . 1 ]"
1 39 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 40 HIS 0.000 0.000 . 0 "[ . 1 ]"
1 41 LYS 0.589 0.065 8 0 "[ . 1 ]"
1 54 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 55 LYS 0.577 0.083 1 0 "[ . 1 ]"
1 57 ALA 2.908 0.424 5 0 "[ . 1 ]"
1 58 LEU 0.102 0.028 8 0 "[ . 1 ]"
1 59 LYS 1.009 0.085 8 0 "[ . 1 ]"
1 60 ARG 0.036 0.017 5 0 "[ . 1 ]"
1 61 GLU 2.908 0.424 5 0 "[ . 1 ]"
1 62 LEU 0.102 0.028 8 0 "[ . 1 ]"
1 63 ASN 0.432 0.085 8 0 "[ . 1 ]"
1 64 ARG 0.036 0.017 5 0 "[ . 1 ]"
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 12 MET O 1 16 LEU H 2.300 . 2.300 2.576 2.158 2.945 0.645 6 2 "[ .+ 1 -]" 2
2 1 12 MET O 1 16 LEU N 3.300 2.500 3.300 3.479 3.076 3.850 0.550 6 1 "[ .+ 1 ]" 2
3 1 14 ALA O 1 18 GLU H 2.300 . 2.300 1.864 1.631 2.019 . 0 0 "[ . 1 ]" 2
4 1 14 ALA O 1 18 GLU N 3.300 2.500 3.300 2.751 2.552 2.886 . 0 0 "[ . 1 ]" 2
5 1 15 ILE O 1 19 ALA H 2.300 . 2.300 2.667 2.244 2.923 0.623 12 5 "[ .- * **+]" 2
6 1 15 ILE O 1 19 ALA N 3.300 2.500 3.300 3.517 3.144 3.707 0.407 10 0 "[ . 1 ]" 2
7 1 16 LEU O 1 20 ILE H 2.300 . 2.300 2.186 2.032 2.321 0.021 9 0 "[ . 1 ]" 2
8 1 16 LEU O 1 20 ILE N 3.300 2.500 3.300 3.134 2.996 3.283 . 0 0 "[ . 1 ]" 2
9 1 17 THR O 1 21 LYS H 2.300 . 2.300 1.870 1.705 2.082 . 0 0 "[ . 1 ]" 2
10 1 17 THR O 1 21 LYS N 3.300 2.500 3.300 2.802 2.560 3.049 . 0 0 "[ . 1 ]" 2
11 1 33 ALA O 1 37 TYR H 2.300 . 2.300 2.263 2.140 2.318 0.018 10 0 "[ . 1 ]" 2
12 1 33 ALA O 1 37 TYR N 3.300 2.500 3.300 3.029 2.900 3.093 . 0 0 "[ . 1 ]" 2
13 1 34 ILE O 1 38 ILE H 2.300 . 2.300 2.118 1.939 2.312 0.012 10 0 "[ . 1 ]" 2
14 1 34 ILE O 1 38 ILE N 3.300 2.500 3.300 3.046 2.875 3.240 . 0 0 "[ . 1 ]" 2
15 1 35 ARG O 1 39 ILE H 2.300 . 2.300 2.039 1.922 2.142 . 0 0 "[ . 1 ]" 2
16 1 35 ARG O 1 39 ILE N 3.300 2.500 3.300 2.989 2.876 3.079 . 0 0 "[ . 1 ]" 2
17 1 36 LYS O 1 40 HIS H 2.300 . 2.300 1.736 1.687 1.781 . 0 0 "[ . 1 ]" 2
18 1 36 LYS O 1 40 HIS N 3.300 2.500 3.300 2.690 2.631 2.743 . 0 0 "[ . 1 ]" 2
19 1 37 TYR O 1 41 LYS H 2.300 . 2.300 1.635 1.583 1.685 . 0 0 "[ . 1 ]" 2
20 1 37 TYR O 1 41 LYS N 3.300 2.500 3.300 2.451 2.435 2.468 0.065 8 0 "[ . 1 ]" 2
21 1 54 LEU O 1 58 LEU H 2.300 . 2.300 1.628 1.589 1.679 . 0 0 "[ . 1 ]" 2
22 1 54 LEU O 1 58 LEU N 3.300 2.500 3.300 2.590 2.539 2.645 . 0 0 "[ . 1 ]" 2
23 1 55 LYS O 1 59 LYS H 2.300 . 2.300 1.610 1.570 1.656 . 0 0 "[ . 1 ]" 2
24 1 55 LYS O 1 59 LYS N 3.300 2.500 3.300 2.452 2.417 2.505 0.083 1 0 "[ . 1 ]" 2
25 1 57 ALA O 1 61 GLU H 2.300 . 2.300 2.437 2.093 2.724 0.424 5 0 "[ . 1 ]" 2
26 1 57 ALA O 1 61 GLU N 3.300 2.500 3.300 3.332 3.045 3.608 0.308 5 0 "[ . 1 ]" 2
27 1 58 LEU O 1 62 LEU H 2.300 . 2.300 2.245 2.023 2.328 0.028 8 0 "[ . 1 ]" 2
28 1 58 LEU O 1 62 LEU N 3.300 2.500 3.300 3.214 2.962 3.310 0.010 8 0 "[ . 1 ]" 2
29 1 59 LYS O 1 63 ASN H 2.300 . 2.300 1.591 1.505 1.701 . 0 0 "[ . 1 ]" 2
30 1 59 LYS O 1 63 ASN N 3.300 2.500 3.300 2.474 2.415 2.565 0.085 8 0 "[ . 1 ]" 2
31 1 60 ARG O 1 64 ARG H 2.300 . 2.300 2.234 2.092 2.317 0.017 5 0 "[ . 1 ]" 2
32 1 60 ARG O 1 64 ARG N 3.300 2.500 3.300 2.927 2.803 3.051 . 0 0 "[ . 1 ]" 2
stop_
save_
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