NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
650929 |
6t33   |
50027 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6t33
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 4
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 649.436
_Distance_constraint_stats_list.Viol_max 0.442
_Distance_constraint_stats_list.Viol_rms 0.0216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4059
_Distance_constraint_stats_list.Viol_average_violations_only 0.4059
_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 CYS 8.813 0.442 18 0 "[ . 1 . 2]"
1 5 CYS 7.860 0.399 20 0 "[ . 1 . 2]"
1 12 ALA 7.860 0.399 20 0 "[ . 1 . 2]"
1 16 ASN 8.813 0.442 18 0 "[ . 1 . 2]"
1 22 CYS 7.763 0.402 2 0 "[ . 1 . 2]"
1 26 CYS 8.035 0.403 18 0 "[ . 1 . 2]"
1 34 ARG 8.035 0.403 18 0 "[ . 1 . 2]"
1 42 LYS 7.763 0.402 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 3 CYS SG 1 16 ASN CA . . 1.600 2.041 2.040 2.042 0.442 18 0 "[ . 1 . 2]" 1
2 1 5 CYS SG 1 12 ALA CA . . 1.600 1.993 1.975 1.999 0.399 20 0 "[ . 1 . 2]" 1
3 1 22 CYS SG 1 42 LYS CA . . 1.600 1.988 1.970 2.002 0.402 2 0 "[ . 1 . 2]" 1
4 1 26 CYS SG 1 34 ARG CA . . 1.600 2.002 2.001 2.003 0.403 18 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 356
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.052
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0003
_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 1 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 VAL 0.000 0.000 15 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 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 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 VAL 0.001 0.001 16 0 "[ . 1 . 2]"
1 33 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ARG 0.001 0.001 16 0 "[ . 1 . 2]"
1 35 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ALA 0.001 0.000 19 0 "[ . 1 . 2]"
1 39 ASN 0.001 0.000 9 0 "[ . 1 . 2]"
1 40 VAL 0.001 0.000 9 0 "[ . 1 . 2]"
1 41 ALA 0.000 0.000 15 0 "[ . 1 . 2]"
1 42 LYS 0.001 0.000 19 0 "[ . 1 . 2]"
1 43 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ALA 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 35 ASN H 1 35 ASN HB2 . . 3.270 2.396 2.361 2.438 . 0 0 "[ . 1 . 2]" 2
2 1 34 ARG H 1 35 ASN H . . 3.190 2.762 2.760 2.769 . 0 0 "[ . 1 . 2]" 2
3 1 35 ASN H 1 36 ALA H . . 3.050 2.445 2.404 2.512 . 0 0 "[ . 1 . 2]" 2
4 1 30 GLY H 1 33 THR H . . 5.080 4.536 4.102 5.023 . 0 0 "[ . 1 . 2]" 2
5 1 33 THR H 1 35 ASN H . . 5.320 4.118 4.064 4.209 . 0 0 "[ . 1 . 2]" 2
6 1 32 VAL HA 1 35 ASN H . . 3.880 3.655 3.588 3.848 . 0 0 "[ . 1 . 2]" 2
7 1 30 GLY H 1 31 VAL HA . . 5.500 4.847 4.761 4.986 . 0 0 "[ . 1 . 2]" 2
8 1 31 VAL HA 1 35 ASN H . . 5.500 4.628 4.473 4.753 . 0 0 "[ . 1 . 2]" 2
9 1 34 ARG HD3 1 35 ASN H . . 4.770 3.765 3.182 4.746 . 0 0 "[ . 1 . 2]" 2
10 1 34 ARG HB3 1 35 ASN H . . 3.150 2.899 2.851 2.909 . 0 0 "[ . 1 . 2]" 2
11 1 35 ASN H 1 36 ALA MB . . 4.250 4.029 3.956 4.110 . 0 0 "[ . 1 . 2]" 2
12 1 34 ARG HG2 1 35 ASN H . . 4.330 4.268 4.160 4.328 . 0 0 "[ . 1 . 2]" 2
13 1 32 VAL MG1 1 35 ASN H . . 4.520 4.440 4.369 4.518 . 0 0 "[ . 1 . 2]" 2
14 1 32 VAL MG2 1 35 ASN H . . 5.500 5.358 5.304 5.463 . 0 0 "[ . 1 . 2]" 2
15 1 34 ARG HD2 1 35 ASN H . . 4.770 3.929 3.182 4.726 . 0 0 "[ . 1 . 2]" 2
16 1 33 THR HA 1 35 ASN H . . 4.950 3.933 3.837 3.988 . 0 0 "[ . 1 . 2]" 2
17 1 11 VAL H 1 11 VAL HB . . 2.880 2.748 2.714 2.779 . 0 0 "[ . 1 . 2]" 2
18 1 11 VAL H 1 11 VAL MG2 . . 3.880 3.781 3.776 3.786 . 0 0 "[ . 1 . 2]" 2
19 1 11 VAL H 1 11 VAL MG1 . . 2.680 1.926 1.915 1.939 . 0 0 "[ . 1 . 2]" 2
20 1 20 ALA MB 1 21 TYR H . . 3.720 3.510 2.875 3.583 . 0 0 "[ . 1 . 2]" 2
21 1 10 ALA MB 1 11 VAL H . . 2.930 2.668 2.555 2.818 . 0 0 "[ . 1 . 2]" 2
22 1 5 CYS HB2 1 11 VAL H . . 5.150 4.939 4.750 5.084 . 0 0 "[ . 1 . 2]" 2
23 1 21 TYR H 1 21 TYR HB3 . . 4.050 3.780 3.663 3.937 . 0 0 "[ . 1 . 2]" 2
24 1 21 TYR H 1 21 TYR HB2 . . 4.050 2.658 2.459 2.927 . 0 0 "[ . 1 . 2]" 2
25 1 10 ALA HA 1 11 VAL H . . 3.550 3.523 3.509 3.535 . 0 0 "[ . 1 . 2]" 2
26 1 8 SER HB3 1 11 VAL H . . 4.020 3.125 2.708 3.988 . 0 0 "[ . 1 . 2]" 2
27 1 8 SER HA 1 11 VAL H . . 5.170 4.951 4.884 5.018 . 0 0 "[ . 1 . 2]" 2
28 1 20 ALA H 1 21 TYR H . . 2.980 2.578 2.082 2.724 . 0 0 "[ . 1 . 2]" 2
29 1 20 ALA H 1 20 ALA MB . . 2.810 2.342 2.225 2.444 . 0 0 "[ . 1 . 2]" 2
30 1 9 THR H 1 11 VAL MG1 . . 4.510 4.126 4.072 4.182 . 0 0 "[ . 1 . 2]" 2
31 1 9 THR H 1 9 THR HG1 . . 4.210 2.805 1.992 3.466 . 0 0 "[ . 1 . 2]" 2
32 1 9 THR H 1 9 THR HB . . 3.610 3.112 2.509 3.604 . 0 0 "[ . 1 . 2]" 2
33 1 8 SER HB3 1 9 THR H . . 4.040 2.520 2.113 3.233 . 0 0 "[ . 1 . 2]" 2
34 1 8 SER HA 1 9 THR H . . 3.500 2.531 2.496 2.564 . 0 0 "[ . 1 . 2]" 2
35 1 2 GLY H 1 3 CYS H . . 4.140 3.901 3.433 4.125 . 0 0 "[ . 1 . 2]" 2
36 1 40 VAL H 1 40 VAL MG2 . . 2.900 2.315 2.189 2.425 . 0 0 "[ . 1 . 2]" 2
37 1 40 VAL H 1 40 VAL MG1 . . 3.930 3.778 3.771 3.782 . 0 0 "[ . 1 . 2]" 2
38 1 4 VAL MG1 1 40 VAL H . . 4.160 3.740 3.659 3.831 . 0 0 "[ . 1 . 2]" 2
39 1 40 VAL H 1 41 ALA MB . . 4.680 4.144 4.059 4.186 . 0 0 "[ . 1 . 2]" 2
40 1 38 ALA MB 1 40 VAL H . . 4.670 4.573 4.529 4.613 . 0 0 "[ . 1 . 2]" 2
41 1 40 VAL H 1 40 VAL HB . . 2.930 2.546 2.502 2.602 . 0 0 "[ . 1 . 2]" 2
42 1 36 ALA HA 1 40 VAL H . . 4.970 4.694 4.519 4.909 . 0 0 "[ . 1 . 2]" 2
43 1 28 ASN HA 1 29 ASN H . . 3.300 2.799 2.207 2.970 . 0 0 "[ . 1 . 2]" 2
44 1 29 ASN H 1 30 GLY H . . 4.090 2.317 2.042 2.565 . 0 0 "[ . 1 . 2]" 2
45 1 4 VAL MG1 1 37 ASN H . . 4.540 4.529 4.493 4.539 . 0 0 "[ . 1 . 2]" 2
46 1 36 ALA MB 1 37 ASN H . . 2.790 2.569 2.411 2.758 . 0 0 "[ . 1 . 2]" 2
47 1 37 ASN H 1 37 ASN HB3 . . 3.590 3.566 3.542 3.583 . 0 0 "[ . 1 . 2]" 2
48 1 35 ASN HB2 1 37 ASN H . . 5.340 5.075 4.802 5.252 . 0 0 "[ . 1 . 2]" 2
49 1 37 ASN H 1 37 ASN HB2 . . 2.860 2.345 2.273 2.423 . 0 0 "[ . 1 . 2]" 2
50 1 24 GLY HA3 1 37 ASN H . . 4.790 4.627 4.458 4.788 . 0 0 "[ . 1 . 2]" 2
51 1 33 THR HA 1 37 ASN H . . 4.070 3.988 3.822 4.070 . 0 0 "[ . 1 . 2]" 2
52 1 24 GLY HA2 1 37 ASN H . . 5.500 5.434 5.280 5.497 . 0 0 "[ . 1 . 2]" 2
53 1 37 ASN H 1 38 ALA H . . 3.110 2.847 2.751 2.967 . 0 0 "[ . 1 . 2]" 2
54 1 36 ALA H 1 37 ASN H . . 2.980 2.813 2.707 2.900 . 0 0 "[ . 1 . 2]" 2
55 1 4 VAL MG1 1 5 CYS H . . 3.640 3.623 3.582 3.638 . 0 0 "[ . 1 . 2]" 2
56 1 11 VAL MG1 1 12 ALA H . . 3.320 2.228 2.215 2.242 . 0 0 "[ . 1 . 2]" 2
57 1 5 CYS H 1 5 CYS HB2 . . 3.180 2.852 2.819 2.882 . 0 0 "[ . 1 . 2]" 2
58 1 42 LYS H 1 43 THR H . . 3.400 2.756 2.710 2.766 . 0 0 "[ . 1 . 2]" 2
59 1 42 LYS H 1 44 ALA H . . 4.250 4.172 4.015 4.249 . 0 0 "[ . 1 . 2]" 2
60 1 33 THR H 1 34 ARG H . . 2.890 2.815 2.736 2.869 . 0 0 "[ . 1 . 2]" 2
61 1 11 VAL H 1 12 ALA H . . 2.860 2.355 2.339 2.378 . 0 0 "[ . 1 . 2]" 2
62 1 22 CYS HA 1 42 LYS H . . 4.630 3.961 3.720 4.249 . 0 0 "[ . 1 . 2]" 2
63 1 39 ASN HA 1 42 LYS H . . 3.890 3.822 3.784 3.881 . 0 0 "[ . 1 . 2]" 2
64 1 23 VAL HA 1 24 GLY H . . 2.810 2.173 2.144 2.247 . 0 0 "[ . 1 . 2]" 2
65 1 4 VAL HA 1 5 CYS H . . 2.520 2.268 2.259 2.279 . 0 0 "[ . 1 . 2]" 2
66 1 33 THR HB 1 34 ARG H . . 2.820 2.575 2.452 2.813 . 0 0 "[ . 1 . 2]" 2
67 1 31 VAL HA 1 34 ARG H . . 3.580 3.528 3.466 3.579 . 0 0 "[ . 1 . 2]" 2
68 1 22 CYS HB3 1 42 LYS H . . 2.910 2.515 2.353 2.691 . 0 0 "[ . 1 . 2]" 2
69 1 32 VAL HB 1 34 ARG H . . 5.060 4.903 4.535 5.018 . 0 0 "[ . 1 . 2]" 2
70 1 24 GLY H 1 38 ALA MB . . 3.400 3.221 2.815 3.395 . 0 0 "[ . 1 . 2]" 2
71 1 38 ALA MB 1 42 LYS H . . 3.980 3.978 3.972 3.980 0.000 19 0 "[ . 1 . 2]" 2
72 1 41 ALA MB 1 42 LYS H . . 2.990 2.359 2.301 2.484 . 0 0 "[ . 1 . 2]" 2
73 1 17 ALA MB 1 18 GLY H . . 3.960 2.289 1.986 2.608 . 0 0 "[ . 1 . 2]" 2
74 1 23 VAL MG2 1 24 GLY H . . 4.110 4.027 3.923 4.109 . 0 0 "[ . 1 . 2]" 2
75 1 33 THR HG1 1 34 ARG H . . 3.700 3.515 3.232 3.680 . 0 0 "[ . 1 . 2]" 2
76 1 23 VAL MG1 1 24 GLY H . . 3.400 2.477 2.077 2.839 . 0 0 "[ . 1 . 2]" 2
77 1 11 VAL MG2 1 12 ALA H . . 3.840 3.733 3.670 3.763 . 0 0 "[ . 1 . 2]" 2
78 1 32 VAL MG1 1 33 THR H . . 3.300 3.240 2.975 3.300 . 0 0 "[ . 1 . 2]" 2
79 1 33 THR H 1 33 THR HG1 . . 3.240 2.401 1.950 2.714 . 0 0 "[ . 1 . 2]" 2
80 1 33 THR H 1 36 ALA MB . . 4.760 4.577 4.439 4.719 . 0 0 "[ . 1 . 2]" 2
81 1 32 VAL HB 1 33 THR H . . 2.770 2.291 2.057 2.381 . 0 0 "[ . 1 . 2]" 2
82 1 29 ASN HB2 1 33 THR H . . 5.500 4.579 3.939 5.035 . 0 0 "[ . 1 . 2]" 2
83 1 29 ASN HB3 1 33 THR H . . 5.500 5.105 4.429 5.499 . 0 0 "[ . 1 . 2]" 2
84 1 31 VAL HA 1 33 THR H . . 4.940 4.660 4.538 4.939 . 0 0 "[ . 1 . 2]" 2
85 1 33 THR H 1 33 THR HB . . 3.220 3.065 2.918 3.171 . 0 0 "[ . 1 . 2]" 2
86 1 30 GLY HA3 1 33 THR H . . 4.440 3.888 3.570 4.424 . 0 0 "[ . 1 . 2]" 2
87 1 32 VAL H 1 33 THR H . . 3.360 2.920 2.860 3.048 . 0 0 "[ . 1 . 2]" 2
88 1 11 VAL MG2 1 14 SER H . . 4.610 4.352 4.274 4.485 . 0 0 "[ . 1 . 2]" 2
89 1 11 VAL MG1 1 14 SER H . . 4.980 4.843 4.804 4.886 . 0 0 "[ . 1 . 2]" 2
90 1 10 ALA MB 1 14 SER H . . 5.260 4.952 4.857 5.048 . 0 0 "[ . 1 . 2]" 2
91 1 11 VAL HA 1 14 SER H . . 3.510 3.244 3.190 3.327 . 0 0 "[ . 1 . 2]" 2
92 1 10 ALA HA 1 14 SER H . . 4.500 4.412 4.285 4.491 . 0 0 "[ . 1 . 2]" 2
93 1 13 ASN HD21 1 14 SER H . . 5.030 3.098 2.874 3.236 . 0 0 "[ . 1 . 2]" 2
94 1 13 ASN H 1 14 SER H . . 2.990 2.408 2.373 2.485 . 0 0 "[ . 1 . 2]" 2
95 1 12 ALA H 1 14 SER H . . 4.540 3.799 3.773 3.814 . 0 0 "[ . 1 . 2]" 2
96 1 4 VAL MG1 1 37 ASN HD21 . . 4.040 2.249 1.957 2.507 . 0 0 "[ . 1 . 2]" 2
97 1 37 ASN HB3 1 37 ASN HD21 . . 3.460 2.142 2.116 2.168 . 0 0 "[ . 1 . 2]" 2
98 1 37 ASN HB2 1 37 ASN HD21 . . 3.400 3.301 3.049 3.399 . 0 0 "[ . 1 . 2]" 2
99 1 6 SER HB3 1 37 ASN HD21 . . 5.340 4.887 3.617 5.322 . 0 0 "[ . 1 . 2]" 2
100 1 24 GLY HA3 1 37 ASN HD21 . . 5.500 4.355 3.987 4.586 . 0 0 "[ . 1 . 2]" 2
101 1 6 SER HB2 1 37 ASN HD21 . . 5.340 4.055 3.656 5.300 . 0 0 "[ . 1 . 2]" 2
102 1 37 ASN HA 1 37 ASN HD21 . . 4.910 3.398 3.139 3.909 . 0 0 "[ . 1 . 2]" 2
103 1 6 SER HA 1 37 ASN HD21 . . 4.880 4.355 4.003 4.738 . 0 0 "[ . 1 . 2]" 2
104 1 24 GLY HA2 1 37 ASN HD21 . . 5.020 3.500 3.134 3.703 . 0 0 "[ . 1 . 2]" 2
105 1 5 CYS HA 1 37 ASN HD21 . . 4.220 3.402 3.138 3.697 . 0 0 "[ . 1 . 2]" 2
106 1 6 SER H 1 37 ASN HD21 . . 4.080 3.866 3.507 4.043 . 0 0 "[ . 1 . 2]" 2
107 1 37 ASN H 1 37 ASN HD21 . . 4.880 4.752 4.623 4.862 . 0 0 "[ . 1 . 2]" 2
108 1 4 VAL H 1 4 VAL MG1 . . 3.300 2.176 2.106 2.217 . 0 0 "[ . 1 . 2]" 2
109 1 4 VAL H 1 41 ALA MB . . 3.260 2.903 2.669 3.016 . 0 0 "[ . 1 . 2]" 2
110 1 4 VAL H 1 4 VAL HB . . 3.110 3.039 2.980 3.096 . 0 0 "[ . 1 . 2]" 2
111 1 4 VAL H 1 23 VAL HB . . 4.300 4.011 3.904 4.226 . 0 0 "[ . 1 . 2]" 2
112 1 3 CYS HB3 1 16 ASN HD21 . . 3.600 2.853 2.652 3.553 . 0 0 "[ . 1 . 2]" 2
113 1 3 CYS HB2 1 16 ASN HD21 . . 3.600 2.776 2.467 3.002 . 0 0 "[ . 1 . 2]" 2
114 1 4 VAL H 1 41 ALA HA . . 4.870 4.724 4.386 4.868 . 0 0 "[ . 1 . 2]" 2
115 1 13 ASN HA 1 16 ASN HD21 . . 4.000 2.132 1.984 2.315 . 0 0 "[ . 1 . 2]" 2
116 1 4 VAL H 1 24 GLY HA2 . . 4.060 3.929 3.656 4.049 . 0 0 "[ . 1 . 2]" 2
117 1 3 CYS HA 1 4 VAL H . . 2.810 2.141 2.139 2.142 . 0 0 "[ . 1 . 2]" 2
118 1 14 SER HA 1 16 ASN H . . 5.480 5.462 5.384 5.478 . 0 0 "[ . 1 . 2]" 2
119 1 13 ASN HA 1 16 ASN H . . 3.700 3.548 3.447 3.666 . 0 0 "[ . 1 . 2]" 2
120 1 14 SER H 1 16 ASN H . . 4.750 4.649 4.600 4.692 . 0 0 "[ . 1 . 2]" 2
121 1 16 ASN H 1 16 ASN HD21 . . 4.430 3.727 3.607 3.953 . 0 0 "[ . 1 . 2]" 2
122 1 22 CYS HA 1 23 VAL H . . 3.100 2.153 2.139 2.183 . 0 0 "[ . 1 . 2]" 2
123 1 10 ALA HA 1 13 ASN H . . 4.090 4.031 3.988 4.077 . 0 0 "[ . 1 . 2]" 2
124 1 23 VAL H 1 41 ALA HA . . 4.490 4.448 4.389 4.489 . 0 0 "[ . 1 . 2]" 2
125 1 11 VAL HA 1 13 ASN H . . 4.630 4.478 4.425 4.600 . 0 0 "[ . 1 . 2]" 2
126 1 13 ASN H 1 13 ASN HB3 . . 2.540 2.423 2.367 2.496 . 0 0 "[ . 1 . 2]" 2
127 1 22 CYS HB3 1 23 VAL H . . 4.590 3.351 3.096 3.580 . 0 0 "[ . 1 . 2]" 2
128 1 23 VAL H 1 23 VAL HB . . 3.330 2.779 2.700 2.874 . 0 0 "[ . 1 . 2]" 2
129 1 23 VAL H 1 23 VAL MG2 . . 3.450 2.861 2.672 3.019 . 0 0 "[ . 1 . 2]" 2
130 1 23 VAL H 1 41 ALA MB . . 3.310 1.928 1.866 2.017 . 0 0 "[ . 1 . 2]" 2
131 1 23 VAL H 1 23 VAL MG1 . . 4.200 3.906 3.879 3.945 . 0 0 "[ . 1 . 2]" 2
132 1 4 VAL MG1 1 23 VAL H . . 4.810 4.251 4.005 4.424 . 0 0 "[ . 1 . 2]" 2
133 1 3 CYS HA 1 23 VAL H . . 4.020 3.851 3.686 4.014 . 0 0 "[ . 1 . 2]" 2
134 1 11 VAL H 1 13 ASN H . . 4.340 4.307 4.268 4.338 . 0 0 "[ . 1 . 2]" 2
135 1 12 ALA H 1 13 ASN H . . 3.370 2.758 2.729 2.794 . 0 0 "[ . 1 . 2]" 2
136 1 31 VAL H 1 31 VAL MG2 . . 3.260 2.205 2.003 2.443 . 0 0 "[ . 1 . 2]" 2
137 1 31 VAL H 1 32 VAL MG2 . . 5.500 3.843 3.528 4.144 . 0 0 "[ . 1 . 2]" 2
138 1 31 VAL H 1 31 VAL HB . . 2.820 2.597 2.513 2.678 . 0 0 "[ . 1 . 2]" 2
139 1 30 GLY HA2 1 31 VAL H . . 2.790 2.554 2.284 2.790 . 0 0 "[ . 1 . 2]" 2
140 1 30 GLY HA3 1 31 VAL H . . 2.900 2.586 2.359 2.892 . 0 0 "[ . 1 . 2]" 2
141 1 31 VAL H 1 32 VAL H . . 3.620 2.536 2.222 2.814 . 0 0 "[ . 1 . 2]" 2
142 1 31 VAL H 1 34 ARG H . . 5.210 4.955 4.680 5.099 . 0 0 "[ . 1 . 2]" 2
143 1 35 ASN H 1 36 ALA HA . . 5.250 5.073 5.042 5.123 . 0 0 "[ . 1 . 2]" 2
144 1 4 VAL H 1 5 CYS H . . 4.720 4.476 4.450 4.504 . 0 0 "[ . 1 . 2]" 2
145 1 37 ASN H 1 37 ASN HD22 . . 5.130 4.875 4.697 5.032 . 0 0 "[ . 1 . 2]" 2
146 1 5 CYS H 1 37 ASN HD22 . . 5.210 4.713 4.296 5.054 . 0 0 "[ . 1 . 2]" 2
147 1 5 CYS HA 1 37 ASN HD22 . . 4.730 4.012 3.671 4.347 . 0 0 "[ . 1 . 2]" 2
148 1 6 SER HA 1 37 ASN HD22 . . 4.200 3.069 2.696 3.359 . 0 0 "[ . 1 . 2]" 2
149 1 37 ASN HA 1 37 ASN HD22 . . 4.830 4.018 3.885 4.263 . 0 0 "[ . 1 . 2]" 2
150 1 6 SER HB2 1 37 ASN HD22 . . 4.600 2.725 2.254 4.007 . 0 0 "[ . 1 . 2]" 2
151 1 6 SER HB3 1 37 ASN HD22 . . 4.600 3.754 2.009 4.262 . 0 0 "[ . 1 . 2]" 2
152 1 37 ASN HB3 1 37 ASN HD22 . . 4.010 3.445 3.435 3.455 . 0 0 "[ . 1 . 2]" 2
153 1 4 VAL MG1 1 37 ASN HD22 . . 4.150 3.653 3.355 3.891 . 0 0 "[ . 1 . 2]" 2
154 1 44 ALA H 1 44 ALA MB . . 2.680 2.191 2.026 2.266 . 0 0 "[ . 1 . 2]" 2
155 1 43 THR HG1 1 44 ALA H . . 4.810 3.843 1.970 4.634 . 0 0 "[ . 1 . 2]" 2
156 1 40 VAL MG1 1 44 ALA H . . 4.860 4.381 4.206 4.577 . 0 0 "[ . 1 . 2]" 2
157 1 41 ALA HA 1 44 ALA H . . 3.560 3.144 3.049 3.201 . 0 0 "[ . 1 . 2]" 2
158 1 40 VAL HA 1 44 ALA H . . 4.540 4.289 4.098 4.534 . 0 0 "[ . 1 . 2]" 2
159 1 1 TRP HZ3 1 16 ASN HD21 . . 4.480 3.766 3.317 4.314 . 0 0 "[ . 1 . 2]" 2
160 1 43 THR H 1 43 THR HG1 . . 3.120 2.729 1.969 3.117 . 0 0 "[ . 1 . 2]" 2
161 1 41 ALA MB 1 43 THR H . . 4.540 4.245 4.200 4.277 . 0 0 "[ . 1 . 2]" 2
162 1 43 THR H 1 44 ALA MB . . 4.810 4.040 3.894 4.160 . 0 0 "[ . 1 . 2]" 2
163 1 22 CYS HB3 1 43 THR H . . 5.000 4.845 4.689 4.986 . 0 0 "[ . 1 . 2]" 2
164 1 40 VAL HA 1 43 THR H . . 4.300 3.953 3.927 3.970 . 0 0 "[ . 1 . 2]" 2
165 1 41 ALA HA 1 43 THR H . . 4.820 4.005 3.954 4.049 . 0 0 "[ . 1 . 2]" 2
166 1 43 THR H 1 43 THR HB . . 3.820 2.864 2.490 3.641 . 0 0 "[ . 1 . 2]" 2
167 1 41 ALA H 1 43 THR H . . 4.280 3.760 3.692 3.800 . 0 0 "[ . 1 . 2]" 2
168 1 21 TYR QD 1 22 CYS H . . 4.280 4.019 3.745 4.280 . 0 0 "[ . 1 . 2]" 2
169 1 20 ALA H 1 21 TYR QD . . 3.870 2.720 2.401 3.287 . 0 0 "[ . 1 . 2]" 2
170 1 21 TYR H 1 21 TYR QD . . 3.590 2.832 2.322 3.404 . 0 0 "[ . 1 . 2]" 2
171 1 21 TYR HA 1 21 TYR QD . . 3.160 3.032 2.775 3.142 . 0 0 "[ . 1 . 2]" 2
172 1 17 ALA HA 1 21 TYR QD . . 5.350 5.202 4.871 5.339 . 0 0 "[ . 1 . 2]" 2
173 1 18 GLY HA2 1 21 TYR QD . . 4.680 4.267 3.737 4.678 . 0 0 "[ . 1 . 2]" 2
174 1 18 GLY HA3 1 21 TYR QD . . 4.680 2.606 2.034 3.087 . 0 0 "[ . 1 . 2]" 2
175 1 17 ALA MB 1 21 TYR QD . . 4.070 3.586 3.225 3.992 . 0 0 "[ . 1 . 2]" 2
176 1 20 ALA MB 1 21 TYR QD . . 3.480 3.083 2.782 3.409 . 0 0 "[ . 1 . 2]" 2
177 1 5 CYS HB3 1 25 TYR QD . . 4.230 3.642 3.217 4.114 . 0 0 "[ . 1 . 2]" 2
178 1 4 VAL MG1 1 25 TYR H . . 4.630 2.553 2.424 2.644 . 0 0 "[ . 1 . 2]" 2
179 1 23 VAL MG1 1 25 TYR H . . 4.480 3.674 3.286 4.041 . 0 0 "[ . 1 . 2]" 2
180 1 4 VAL HB 1 25 TYR H . . 5.500 5.477 5.424 5.498 . 0 0 "[ . 1 . 2]" 2
181 1 25 TYR H 1 37 ASN HB3 . . 3.960 2.905 2.530 3.225 . 0 0 "[ . 1 . 2]" 2
182 1 24 GLY HA3 1 25 TYR H . . 3.520 3.366 3.271 3.448 . 0 0 "[ . 1 . 2]" 2
183 1 24 GLY HA2 1 25 TYR H . . 2.960 2.167 2.139 2.217 . 0 0 "[ . 1 . 2]" 2
184 1 5 CYS HA 1 25 TYR H . . 3.410 3.248 3.097 3.358 . 0 0 "[ . 1 . 2]" 2
185 1 25 TYR H 1 37 ASN HD21 . . 4.300 2.854 2.428 3.343 . 0 0 "[ . 1 . 2]" 2
186 1 25 TYR H 1 37 ASN HD22 . . 4.880 4.274 3.900 4.653 . 0 0 "[ . 1 . 2]" 2
187 1 4 VAL H 1 25 TYR H . . 4.770 4.342 4.165 4.593 . 0 0 "[ . 1 . 2]" 2
188 1 6 SER H 1 25 TYR H . . 4.630 4.444 4.274 4.589 . 0 0 "[ . 1 . 2]" 2
189 1 5 CYS H 1 6 SER H . . 4.770 4.377 4.338 4.403 . 0 0 "[ . 1 . 2]" 2
190 1 40 VAL H 1 42 LYS H . . 5.060 4.204 4.164 4.231 . 0 0 "[ . 1 . 2]" 2
191 1 6 SER H 1 25 TYR QE . . 4.980 4.723 4.205 4.976 . 0 0 "[ . 1 . 2]" 2
192 1 6 SER H 1 37 ASN HD22 . . 3.810 3.519 3.149 3.782 . 0 0 "[ . 1 . 2]" 2
193 1 5 CYS HA 1 6 SER H . . 2.820 2.240 2.197 2.275 . 0 0 "[ . 1 . 2]" 2
194 1 6 SER H 1 6 SER HB2 . . 3.560 2.875 2.280 3.556 . 0 0 "[ . 1 . 2]" 2
195 1 5 CYS HB3 1 6 SER H . . 3.210 2.893 2.781 3.050 . 0 0 "[ . 1 . 2]" 2
196 1 6 SER H 1 6 SER HB3 . . 3.560 2.610 2.386 3.554 . 0 0 "[ . 1 . 2]" 2
197 1 5 CYS HB2 1 6 SER H . . 4.000 3.846 3.752 3.960 . 0 0 "[ . 1 . 2]" 2
198 1 6 SER H 1 11 VAL MG2 . . 4.970 4.924 4.872 4.969 . 0 0 "[ . 1 . 2]" 2
199 1 4 VAL MG1 1 6 SER H . . 5.140 5.022 4.785 5.130 . 0 0 "[ . 1 . 2]" 2
200 1 41 ALA H 1 41 ALA MB . . 2.640 2.228 2.110 2.289 . 0 0 "[ . 1 . 2]" 2
201 1 38 ALA H 1 38 ALA MB . . 2.780 2.219 2.189 2.233 . 0 0 "[ . 1 . 2]" 2
202 1 4 VAL MG1 1 41 ALA H . . 3.230 3.089 2.843 3.220 . 0 0 "[ . 1 . 2]" 2
203 1 40 VAL MG1 1 41 ALA H . . 3.800 3.700 3.573 3.786 . 0 0 "[ . 1 . 2]" 2
204 1 40 VAL MG2 1 41 ALA H . . 3.970 3.870 3.827 3.910 . 0 0 "[ . 1 . 2]" 2
205 1 4 VAL HB 1 41 ALA H . . 4.250 4.164 3.911 4.250 0.000 15 0 "[ . 1 . 2]" 2
206 1 40 VAL HB 1 41 ALA H . . 2.890 2.844 2.744 2.888 . 0 0 "[ . 1 . 2]" 2
207 1 37 ASN HB3 1 38 ALA H . . 3.960 3.144 3.029 3.278 . 0 0 "[ . 1 . 2]" 2
208 1 22 CYS HB3 1 41 ALA H . . 4.860 4.558 4.388 4.744 . 0 0 "[ . 1 . 2]" 2
209 1 37 ASN HB2 1 38 ALA H . . 3.500 2.378 2.295 2.558 . 0 0 "[ . 1 . 2]" 2
210 1 24 GLY HA3 1 38 ALA H . . 3.540 2.547 2.419 2.782 . 0 0 "[ . 1 . 2]" 2
211 1 41 ALA H 1 41 ALA HA . . 2.920 2.892 2.879 2.896 . 0 0 "[ . 1 . 2]" 2
212 1 39 ASN HA 1 41 ALA H . . 4.430 4.285 4.236 4.411 . 0 0 "[ . 1 . 2]" 2
213 1 24 GLY HA2 1 38 ALA H . . 4.300 3.860 3.710 4.086 . 0 0 "[ . 1 . 2]" 2
214 1 40 VAL H 1 41 ALA H . . 3.050 2.430 2.422 2.451 . 0 0 "[ . 1 . 2]" 2
215 1 41 ALA H 1 42 LYS H . . 3.110 2.505 2.485 2.557 . 0 0 "[ . 1 . 2]" 2
216 1 3 CYS H 1 4 VAL MG1 . . 5.240 5.083 4.896 5.235 . 0 0 "[ . 1 . 2]" 2
217 1 3 CYS H 1 41 ALA MB . . 4.720 3.863 3.515 4.168 . 0 0 "[ . 1 . 2]" 2
218 1 3 CYS H 1 44 ALA MB . . 5.000 3.662 3.397 3.950 . 0 0 "[ . 1 . 2]" 2
219 1 3 CYS H 1 41 ALA HA . . 5.500 3.978 3.577 4.331 . 0 0 "[ . 1 . 2]" 2
220 1 3 CYS H 1 16 ASN HD22 . . 4.720 4.676 4.544 4.720 . 0 0 "[ . 1 . 2]" 2
221 1 3 CYS H 1 4 VAL H . . 4.290 4.055 3.965 4.128 . 0 0 "[ . 1 . 2]" 2
222 1 13 ASN HA 1 16 ASN HD22 . . 4.200 3.690 3.546 3.859 . 0 0 "[ . 1 . 2]" 2
223 1 13 ASN H 1 13 ASN HD22 . . 4.160 3.476 3.333 3.577 . 0 0 "[ . 1 . 2]" 2
224 1 13 ASN HA 1 13 ASN HD22 . . 5.160 5.095 5.066 5.122 . 0 0 "[ . 1 . 2]" 2
225 1 10 ALA HA 1 13 ASN HD22 . . 3.660 2.041 1.952 2.130 . 0 0 "[ . 1 . 2]" 2
226 1 12 ALA MB 1 13 ASN HD22 . . 5.250 5.125 4.929 5.222 . 0 0 "[ . 1 . 2]" 2
227 1 32 VAL MG1 1 36 ALA H . . 4.200 3.900 3.726 4.170 . 0 0 "[ . 1 . 2]" 2
228 1 10 ALA H 1 11 VAL MG1 . . 4.310 3.835 3.700 3.930 . 0 0 "[ . 1 . 2]" 2
229 1 10 ALA H 1 10 ALA MB . . 2.810 2.160 2.023 2.234 . 0 0 "[ . 1 . 2]" 2
230 1 36 ALA H 1 36 ALA MB . . 2.510 2.086 2.024 2.221 . 0 0 "[ . 1 . 2]" 2
231 1 10 ALA H 1 12 ALA MB . . 4.910 4.631 4.585 4.666 . 0 0 "[ . 1 . 2]" 2
232 1 35 ASN HB2 1 36 ALA H . . 3.700 2.555 2.432 2.649 . 0 0 "[ . 1 . 2]" 2
233 1 35 ASN HB3 1 36 ALA H . . 3.700 3.516 3.332 3.593 . 0 0 "[ . 1 . 2]" 2
234 1 36 ALA H 1 37 ASN HB2 . . 4.980 4.837 4.758 4.954 . 0 0 "[ . 1 . 2]" 2
235 1 9 THR HB 1 10 ALA H . . 4.430 3.091 2.607 3.787 . 0 0 "[ . 1 . 2]" 2
236 1 33 THR HA 1 36 ALA H . . 3.400 3.190 3.136 3.337 . 0 0 "[ . 1 . 2]" 2
237 1 36 ALA H 1 36 ALA HA . . 2.920 2.769 2.758 2.800 . 0 0 "[ . 1 . 2]" 2
238 1 8 SER HB3 1 10 ALA H . . 3.370 2.631 2.260 3.128 . 0 0 "[ . 1 . 2]" 2
239 1 8 SER HA 1 10 ALA H . . 4.710 4.457 4.313 4.568 . 0 0 "[ . 1 . 2]" 2
240 1 10 ALA H 1 11 VAL H . . 3.200 2.725 2.596 2.811 . 0 0 "[ . 1 . 2]" 2
241 1 10 ALA H 1 12 ALA H . . 4.530 3.977 3.911 4.020 . 0 0 "[ . 1 . 2]" 2
242 1 34 ARG H 1 36 ALA H . . 5.030 4.365 4.287 4.510 . 0 0 "[ . 1 . 2]" 2
243 1 9 THR H 1 10 ALA H . . 4.940 2.451 2.411 2.502 . 0 0 "[ . 1 . 2]" 2
244 1 6 SER HB2 1 29 ASN HD21 . . 5.500 4.541 3.711 5.491 . 0 0 "[ . 1 . 2]" 2
245 1 6 SER HB3 1 29 ASN HD21 . . 5.500 4.652 3.885 5.400 . 0 0 "[ . 1 . 2]" 2
246 1 29 ASN HD21 1 33 THR HG1 . . 5.500 4.016 3.461 4.573 . 0 0 "[ . 1 . 2]" 2
247 1 17 ALA H 1 17 ALA MB . . 3.190 2.803 2.742 2.868 . 0 0 "[ . 1 . 2]" 2
248 1 17 ALA H 1 18 GLY H . . 3.250 2.358 1.958 2.579 . 0 0 "[ . 1 . 2]" 2
249 1 22 CYS H 1 23 VAL MG2 . . 4.830 3.705 3.432 3.898 . 0 0 "[ . 1 . 2]" 2
250 1 21 TYR HA 1 22 CYS H . . 3.180 2.246 2.172 2.486 . 0 0 "[ . 1 . 2]" 2
251 1 6 SER HA 1 7 GLY H . . 3.010 2.536 2.400 2.655 . 0 0 "[ . 1 . 2]" 2
252 1 6 SER HB2 1 7 GLY H . . 5.210 4.591 4.263 4.662 . 0 0 "[ . 1 . 2]" 2
253 1 5 CYS HB3 1 7 GLY H . . 4.640 3.905 3.564 4.353 . 0 0 "[ . 1 . 2]" 2
254 1 6 SER HB3 1 7 GLY H . . 5.210 4.459 4.352 4.661 . 0 0 "[ . 1 . 2]" 2
255 1 8 SER HA 1 12 ALA H . . 5.500 5.417 5.347 5.471 . 0 0 "[ . 1 . 2]" 2
256 1 12 ALA H 1 13 ASN HB3 . . 5.140 5.041 4.982 5.138 . 0 0 "[ . 1 . 2]" 2
257 1 34 ARG H 1 35 ASN HB2 . . 5.110 4.952 4.913 5.002 . 0 0 "[ . 1 . 2]" 2
258 1 32 VAL H 1 34 ARG H . . 4.350 4.273 3.997 4.351 0.001 16 0 "[ . 1 . 2]" 2
259 1 32 VAL H 1 32 VAL MG1 . . 3.800 3.763 3.760 3.766 . 0 0 "[ . 1 . 2]" 2
260 1 32 VAL H 1 32 VAL MG2 . . 2.590 2.074 1.932 2.204 . 0 0 "[ . 1 . 2]" 2
261 1 39 ASN H 1 40 VAL MG2 . . 4.320 3.969 3.886 4.063 . 0 0 "[ . 1 . 2]" 2
262 1 39 ASN H 1 41 ALA MB . . 5.210 4.925 4.858 5.031 . 0 0 "[ . 1 . 2]" 2
263 1 38 ALA MB 1 39 ASN H . . 3.030 2.876 2.856 2.901 . 0 0 "[ . 1 . 2]" 2
264 1 31 VAL HB 1 32 VAL H . . 2.930 2.657 2.498 2.917 . 0 0 "[ . 1 . 2]" 2
265 1 32 VAL H 1 32 VAL HB . . 3.110 2.615 2.582 2.665 . 0 0 "[ . 1 . 2]" 2
266 1 39 ASN H 1 40 VAL HB . . 4.950 4.848 4.787 4.914 . 0 0 "[ . 1 . 2]" 2
267 1 32 VAL H 1 32 VAL HA . . 2.910 2.769 2.759 2.790 . 0 0 "[ . 1 . 2]" 2
268 1 39 ASN H 1 40 VAL HA . . 5.170 5.169 5.160 5.170 0.000 9 0 "[ . 1 . 2]" 2
269 1 30 GLY HA2 1 32 VAL H . . 4.770 4.520 4.225 4.770 . 0 0 "[ . 1 . 2]" 2
270 1 36 ALA HA 1 39 ASN H . . 3.870 3.590 3.338 3.746 . 0 0 "[ . 1 . 2]" 2
271 1 30 GLY HA3 1 32 VAL H . . 4.010 3.549 3.275 3.774 . 0 0 "[ . 1 . 2]" 2
272 1 38 ALA H 1 39 ASN H . . 3.120 2.701 2.678 2.715 . 0 0 "[ . 1 . 2]" 2
273 1 39 ASN H 1 40 VAL H . . 3.940 2.523 2.511 2.530 . 0 0 "[ . 1 . 2]" 2
274 1 39 ASN H 1 42 LYS H . . 4.940 4.703 4.674 4.743 . 0 0 "[ . 1 . 2]" 2
275 1 13 ASN H 1 16 ASN H . . 5.200 5.169 5.117 5.200 . 0 0 "[ . 1 . 2]" 2
276 1 8 SER H 1 11 VAL H . . 4.700 3.951 3.857 3.997 . 0 0 "[ . 1 . 2]" 2
277 1 8 SER H 1 8 SER HB3 . . 4.190 3.351 2.686 3.844 . 0 0 "[ . 1 . 2]" 2
278 1 8 SER H 1 8 SER HB2 . . 3.060 2.617 2.335 2.963 . 0 0 "[ . 1 . 2]" 2
279 1 5 CYS HB3 1 8 SER H . . 5.160 4.253 3.954 4.583 . 0 0 "[ . 1 . 2]" 2
280 1 5 CYS HB2 1 8 SER H . . 5.000 3.909 3.447 4.255 . 0 0 "[ . 1 . 2]" 2
281 1 8 SER H 1 10 ALA MB . . 5.440 5.386 5.224 5.439 . 0 0 "[ . 1 . 2]" 2
282 1 8 SER H 1 11 VAL MG1 . . 3.260 1.941 1.907 1.993 . 0 0 "[ . 1 . 2]" 2
283 1 8 SER H 1 11 VAL MG2 . . 4.210 4.202 4.187 4.209 . 0 0 "[ . 1 . 2]" 2
284 1 13 ASN H 1 13 ASN HD21 . . 4.120 2.030 1.913 2.161 . 0 0 "[ . 1 . 2]" 2
285 1 12 ALA H 1 13 ASN HD21 . . 4.630 3.824 3.724 3.888 . 0 0 "[ . 1 . 2]" 2
286 1 13 ASN HA 1 13 ASN HD21 . . 4.430 4.069 4.012 4.129 . 0 0 "[ . 1 . 2]" 2
287 1 15 HIS HA 1 15 HIS HD2 . . 3.860 3.476 3.048 3.815 . 0 0 "[ . 1 . 2]" 2
288 1 10 ALA HA 1 13 ASN HD21 . . 4.230 2.442 2.355 2.569 . 0 0 "[ . 1 . 2]" 2
289 1 11 VAL HA 1 13 ASN HD21 . . 5.500 4.918 4.838 5.002 . 0 0 "[ . 1 . 2]" 2
290 1 13 ASN HB3 1 13 ASN HD21 . . 3.080 2.305 2.264 2.354 . 0 0 "[ . 1 . 2]" 2
291 1 11 VAL MG1 1 13 ASN HD21 . . 5.320 5.276 5.205 5.313 . 0 0 "[ . 1 . 2]" 2
292 1 6 SER HB2 1 29 ASN HD22 . . 5.500 4.360 2.705 5.062 . 0 0 "[ . 1 . 2]" 2
293 1 29 ASN HD22 1 33 THR HG1 . . 5.500 5.353 3.990 5.497 . 0 0 "[ . 1 . 2]" 2
294 1 20 ALA H 1 21 TYR QE . . 4.530 4.101 3.759 4.526 . 0 0 "[ . 1 . 2]" 2
295 1 21 TYR HA 1 21 TYR QE . . 4.770 4.663 4.591 4.768 . 0 0 "[ . 1 . 2]" 2
296 1 20 ALA MB 1 21 TYR QE . . 3.420 3.178 2.847 3.416 . 0 0 "[ . 1 . 2]" 2
297 1 35 ASN H 1 35 ASN HD21 . . 4.190 3.102 2.952 3.284 . 0 0 "[ . 1 . 2]" 2
298 1 35 ASN H 1 35 ASN HD22 . . 4.630 4.005 3.930 4.135 . 0 0 "[ . 1 . 2]" 2
299 1 35 ASN HA 1 35 ASN HD21 . . 4.350 4.262 4.188 4.337 . 0 0 "[ . 1 . 2]" 2
300 1 35 ASN HA 1 35 ASN HD22 . . 4.820 4.539 4.486 4.606 . 0 0 "[ . 1 . 2]" 2
301 1 32 VAL HA 1 35 ASN HD21 . . 3.990 2.218 2.033 2.597 . 0 0 "[ . 1 . 2]" 2
302 1 32 VAL HA 1 35 ASN HD22 . . 4.740 3.687 3.499 3.923 . 0 0 "[ . 1 . 2]" 2
303 1 31 VAL HA 1 35 ASN HD22 . . 5.060 4.573 4.436 4.736 . 0 0 "[ . 1 . 2]" 2
304 1 35 ASN HB3 1 35 ASN HD22 . . 4.050 3.928 3.895 3.956 . 0 0 "[ . 1 . 2]" 2
305 1 35 ASN HB2 1 35 ASN HD21 . . 3.180 2.116 2.113 2.123 . 0 0 "[ . 1 . 2]" 2
306 1 35 ASN HB2 1 35 ASN HD22 . . 3.660 3.434 3.433 3.437 . 0 0 "[ . 1 . 2]" 2
307 1 31 VAL HB 1 35 ASN HD22 . . 4.430 4.266 4.093 4.356 . 0 0 "[ . 1 . 2]" 2
308 1 31 VAL HB 1 35 ASN HD21 . . 4.580 4.472 4.361 4.580 . 0 0 "[ . 1 . 2]" 2
309 1 35 ASN HD21 1 36 ALA MB . . 5.500 5.464 5.409 5.497 . 0 0 "[ . 1 . 2]" 2
310 1 32 VAL MG2 1 35 ASN HD21 . . 4.510 3.929 3.720 4.253 . 0 0 "[ . 1 . 2]" 2
311 1 32 VAL MG2 1 35 ASN HD22 . . 5.500 4.831 4.614 5.059 . 0 0 "[ . 1 . 2]" 2
312 1 6 SER HB3 1 29 ASN HD22 . . 5.500 4.238 3.171 4.888 . 0 0 "[ . 1 . 2]" 2
313 1 4 VAL MG1 1 5 CYS HA . . 4.810 3.691 3.598 3.762 . 0 0 "[ . 1 . 2]" 2
314 1 5 CYS HA 1 11 VAL MG2 . . 4.930 4.863 4.781 4.926 . 0 0 "[ . 1 . 2]" 2
315 1 3 CYS HA 1 4 VAL MG1 . . 4.560 3.868 3.787 3.946 . 0 0 "[ . 1 . 2]" 2
316 1 3 CYS HA 1 23 VAL MG1 . . 4.730 4.653 4.492 4.725 . 0 0 "[ . 1 . 2]" 2
317 1 3 CYS HA 1 23 VAL MG2 . . 4.700 4.585 4.509 4.649 . 0 0 "[ . 1 . 2]" 2
318 1 3 CYS HA 1 41 ALA MB . . 3.900 2.965 2.669 3.198 . 0 0 "[ . 1 . 2]" 2
319 1 3 CYS HA 1 4 VAL HB . . 4.820 4.590 4.545 4.624 . 0 0 "[ . 1 . 2]" 2
320 1 3 CYS HA 1 23 VAL HB . . 3.600 3.548 3.456 3.598 . 0 0 "[ . 1 . 2]" 2
321 1 3 CYS HA 1 4 VAL HA . . 4.760 4.394 4.393 4.396 . 0 0 "[ . 1 . 2]" 2
322 1 1 TRP HZ3 1 16 ASN HD22 . . 3.690 3.162 2.344 3.613 . 0 0 "[ . 1 . 2]" 2
323 1 1 TRP HZ3 1 13 ASN HA . . 5.500 4.612 3.780 5.429 . 0 0 "[ . 1 . 2]" 2
324 1 15 HIS HA 1 15 HIS HE1 . . 5.220 5.012 4.813 5.186 . 0 0 "[ . 1 . 2]" 2
325 1 3 CYS H 1 3 CYS QB . . 3.450 2.663 2.568 2.750 . 0 0 "[ . 1 . 2]" 2
326 1 3 CYS QB 1 16 ASN H . . 4.240 3.608 3.166 3.928 . 0 0 "[ . 1 . 2]" 2
327 1 3 CYS QB 1 16 ASN HD21 . . 3.120 2.491 2.301 2.754 . 0 0 "[ . 1 . 2]" 2
328 1 3 CYS QB 1 16 ASN HD22 . . 3.370 2.442 2.338 2.811 . 0 0 "[ . 1 . 2]" 2
329 1 5 CYS HA 1 25 TYR QB . . 3.480 1.997 1.916 2.308 . 0 0 "[ . 1 . 2]" 2
330 1 6 SER H 1 25 TYR QB . . 3.850 2.157 1.934 3.371 . 0 0 "[ . 1 . 2]" 2
331 1 6 SER QB 1 7 GLY H . . 4.340 4.022 3.918 4.063 . 0 0 "[ . 1 . 2]" 2
332 1 6 SER QB 1 29 ASN QD . . 3.900 3.467 2.506 3.890 . 0 0 "[ . 1 . 2]" 2
333 1 7 GLY QA 1 8 SER H . . 3.040 2.216 2.133 2.329 . 0 0 "[ . 1 . 2]" 2
334 1 13 ASN H 1 14 SER QB . . 4.870 4.177 4.128 4.271 . 0 0 "[ . 1 . 2]" 2
335 1 13 ASN HD21 1 14 SER QB . . 5.340 4.498 4.237 4.837 . 0 0 "[ . 1 . 2]" 2
336 1 14 SER H 1 14 SER QB . . 2.720 2.227 2.086 2.262 . 0 0 "[ . 1 . 2]" 2
337 1 14 SER QB 1 16 ASN H . . 5.210 5.051 4.918 5.184 . 0 0 "[ . 1 . 2]" 2
338 1 15 HIS QB 1 16 ASN H . . 4.240 2.255 2.095 2.355 . 0 0 "[ . 1 . 2]" 2
339 1 18 GLY QA 1 20 ALA H . . 4.340 3.293 3.031 3.522 . 0 0 "[ . 1 . 2]" 2
340 1 21 TYR H 1 21 TYR QB . . 3.320 2.608 2.424 2.852 . 0 0 "[ . 1 . 2]" 2
341 1 21 TYR QB 1 22 CYS H . . 3.540 2.830 2.250 3.088 . 0 0 "[ . 1 . 2]" 2
342 1 25 TYR H 1 25 TYR QB . . 3.090 2.225 2.124 2.393 . 0 0 "[ . 1 . 2]" 2
343 1 26 CYS QB 1 29 ASN QD . . 4.760 3.807 2.624 4.753 . 0 0 "[ . 1 . 2]" 2
344 1 28 ASN QB 1 28 ASN QD . . 2.960 2.172 2.064 2.443 . 0 0 "[ . 1 . 2]" 2
345 1 29 ASN H 1 29 ASN QB . . 2.930 2.622 2.359 2.861 . 0 0 "[ . 1 . 2]" 2
346 1 29 ASN H 1 29 ASN QD . . 3.540 3.137 2.307 3.540 . 0 0 "[ . 1 . 2]" 2
347 1 29 ASN QB 1 29 ASN QD . . 2.900 2.114 2.063 2.457 . 0 0 "[ . 1 . 2]" 2
348 1 34 ARG QD 1 35 ASN H . . 3.910 3.257 3.104 3.348 . 0 0 "[ . 1 . 2]" 2
349 1 34 ARG QD 1 35 ASN HD22 . . 4.750 3.589 3.452 3.876 . 0 0 "[ . 1 . 2]" 2
350 1 36 ALA HA 1 39 ASN QD . . 3.860 2.837 2.010 3.705 . 0 0 "[ . 1 . 2]" 2
351 1 36 ALA MB 1 39 ASN QD . . 4.260 4.001 3.597 4.212 . 0 0 "[ . 1 . 2]" 2
352 1 39 ASN H 1 39 ASN QB . . 2.570 2.157 2.061 2.265 . 0 0 "[ . 1 . 2]" 2
353 1 39 ASN QB 1 39 ASN QD . . 2.890 2.120 2.063 2.222 . 0 0 "[ . 1 . 2]" 2
354 1 42 LYS H 1 42 LYS QD . . 4.230 3.972 3.747 4.189 . 0 0 "[ . 1 . 2]" 2
355 1 42 LYS QB 1 43 THR H . . 3.880 3.462 2.849 3.574 . 0 0 "[ . 1 . 2]" 2
356 1 42 LYS QD 1 43 THR H . . 4.800 3.664 2.913 4.344 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 47
_Distance_constraint_stats_list.Viol_count 940
_Distance_constraint_stats_list.Viol_total 13473.584
_Distance_constraint_stats_list.Viol_max 2.081
_Distance_constraint_stats_list.Viol_rms 0.4215
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7167
_Distance_constraint_stats_list.Viol_average_violations_only 0.7167
_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 2 GLY 31.971 2.081 7 20 [******+******-******]
1 4 VAL 76.283 1.280 1 20 [+*************-*****]
1 6 SER 18.700 1.981 18 16 "[-**** **** **** *+*2]"
1 9 THR 35.989 0.978 8 20 [*******+************]
1 10 ALA 84.432 1.779 10 20 [*********+*-********]
1 11 VAL 65.673 1.128 3 20 [-*+*****************]
1 12 ALA 61.877 1.323 5 20 [****+*********-*****]
1 13 ASN 74.120 1.779 10 20 [*******-*+**********]
1 14 SER 57.091 1.128 3 20 [**+********-********]
1 15 HIS 74.372 1.323 5 20 [****+******-********]
1 23 VAL 73.897 2.081 7 20 [**-***+*************]
1 25 TYR 53.057 1.981 18 20 [-****************+**]
1 31 VAL 51.403 1.158 10 20 [*********+***-******]
1 32 VAL 10.506 0.572 10 1 "[ . + . 2]"
1 33 THR 9.984 0.373 16 0 "[ . 1 . 2]"
1 34 ARG 28.924 1.158 10 20 [*********+*****-****]
1 35 ASN 67.159 1.447 5 20 [****+********-******]
1 36 ALA 59.099 0.966 12 19 [*********-*+*******2]
1 37 ASN 30.176 0.599 4 12 "[* *+.**-*1 ***. * *2]"
1 38 ALA 70.536 1.447 5 20 [****+*************-*]
1 39 ASN 62.992 1.445 12 20 [*-*********+********]
1 40 VAL 80.235 1.587 7 20 [******+*-***********]
1 41 ALA 69.588 1.151 2 20 [*+*****-************]
1 42 LYS 29.552 1.445 12 20 [*****-*****+********]
1 43 THR 55.641 1.587 7 20 [*-****+*************]
1 44 ALA 14.100 0.756 10 14 "[** * **-+ ***.* ***]"
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 2 GLY O 1 23 VAL N . . 2.700 4.299 3.974 4.781 2.081 7 20 [******+******-******] 3
2 1 4 VAL O 1 25 TYR H . . 1.800 2.642 2.459 2.854 1.054 7 20 [******+*******-*****] 3
3 1 4 VAL O 1 25 TYR N . . 2.700 3.576 3.412 3.729 1.029 7 20 [******+*******-*****] 3
4 1 9 THR O 1 12 ALA H . . 1.800 2.504 2.334 2.778 0.978 8 20 [*******+**-*********] 3
5 1 9 THR O 1 12 ALA N . . 2.700 3.056 2.883 3.353 0.653 8 5 "[ .* + 1 * - * 2]" 3
6 1 9 THR O 1 13 ASN H . . 1.800 2.138 1.945 2.377 0.577 17 3 "[ . - 1 * . + 2]" 3
7 1 9 THR O 1 13 ASN N . . 2.700 3.102 2.918 3.333 0.633 17 5 "[ .- * 1 * * + 2]" 3
8 1 10 ALA O 1 13 ASN H . . 1.800 3.455 3.379 3.579 1.779 10 20 [*********+****-*****] 3
9 1 10 ALA O 1 13 ASN N . . 2.700 4.012 3.956 4.087 1.387 20 20 [*************-*****+] 3
10 1 10 ALA O 1 14 SER H . . 1.800 2.500 2.381 2.629 0.829 20 20 [**-****************+] 3
11 1 10 ALA O 1 14 SER N . . 2.700 3.256 3.153 3.373 0.673 20 15 "[** .* ****-* *****+]" 3
12 1 11 VAL O 1 14 SER H . . 1.800 2.790 2.705 2.928 1.128 3 20 [-*+*****************] 3
13 1 11 VAL O 1 14 SER N . . 2.700 3.309 3.221 3.403 0.703 3 20 [-*+*****************] 3
14 1 11 VAL O 1 15 HIS H . . 1.800 2.682 2.484 2.889 1.089 20 20 [****-**************+] 3
15 1 11 VAL O 1 15 HIS N . . 2.700 3.502 3.371 3.646 0.946 20 20 [***********-*******+] 3
16 1 12 ALA O 1 15 HIS H . . 1.800 2.853 2.569 3.123 1.323 5 20 [****+**************-] 3
17 1 12 ALA O 1 15 HIS N . . 2.700 3.681 3.448 3.855 1.155 5 20 [****+**************-] 3
18 1 4 VAL H 1 23 VAL O . . 1.800 2.826 2.689 3.069 1.269 1 20 [+*-*****************] 3
19 1 4 VAL N 1 23 VAL O . . 2.700 3.770 3.640 3.980 1.280 1 20 [+*-*****************] 3
20 1 6 SER N 1 25 TYR O . . 2.700 3.635 2.807 4.681 1.981 18 16 "[-**** **** **** *+*2]" 3
21 1 31 VAL O 1 34 ARG H . . 1.800 2.769 2.640 2.958 1.158 10 20 [*********+*******-**] 3
22 1 31 VAL O 1 34 ARG N . . 2.700 3.177 3.076 3.327 0.627 10 5 "[ .* +* .- *2]" 3
23 1 31 VAL O 1 35 ASN H . . 1.800 2.422 2.325 2.513 0.713 1 20 [+******************-] 3
24 1 31 VAL O 1 35 ASN N . . 2.700 3.202 3.105 3.294 0.594 1 10 "[+ **. *1 **-.* **2]" 3
25 1 32 VAL O 1 36 ALA H . . 1.800 2.040 1.896 2.316 0.516 10 1 "[ . + . 2]" 3
26 1 32 VAL O 1 36 ALA N . . 2.700 2.986 2.852 3.272 0.572 10 1 "[ . + . 2]" 3
27 1 33 THR O 1 37 ASN H . . 1.800 2.019 1.896 2.100 0.300 16 0 "[ . 1 . 2]" 3
28 1 33 THR O 1 37 ASN N . . 2.700 2.981 2.860 3.073 0.373 16 0 "[ . 1 . 2]" 3
29 1 35 ASN O 1 38 ALA H . . 1.800 2.937 2.329 3.247 1.447 5 20 [****+-**************] 3
30 1 35 ASN O 1 38 ALA N . . 2.700 3.248 2.975 3.495 0.795 5 14 "[* **+ ***1 ***. **-*]" 3
31 1 35 ASN O 1 39 ASN H . . 1.800 2.132 1.985 2.781 0.981 6 2 "[ .+ 1- . 2]" 3
32 1 35 ASN O 1 39 ASN N . . 2.700 2.917 2.751 3.584 0.884 6 2 "[ .+ 1- . 2]" 3
33 1 36 ALA O 1 40 VAL H . . 1.800 2.480 2.231 2.672 0.872 14 19 [********-****+*****2] 3
34 1 36 ALA O 1 40 VAL N . . 2.700 3.250 3.026 3.417 0.717 14 13 "[ * ** * *** +*-***2]" 3
35 1 36 ALA O 1 39 ASN H . . 1.800 2.521 2.030 2.766 0.966 12 16 "[***** ** *-+*** ***2]" 3
36 1 36 ALA O 1 39 ASN N . . 2.700 3.179 2.772 3.392 0.692 18 12 "[ -* * ** * * ** *+*2]" 3
37 1 37 ASN O 1 41 ALA H . . 1.800 2.313 2.241 2.399 0.599 4 12 "[* *+.**-*1 ***. * *2]" 3
38 1 37 ASN O 1 41 ALA N . . 2.700 3.196 3.122 3.274 0.574 4 7 "[* +.*- 1 * *. * 2]" 3
39 1 38 ALA O 1 41 ALA H . . 1.800 2.825 2.763 2.951 1.151 2 20 [*+*-****************] 3
40 1 38 ALA O 1 41 ALA N . . 2.700 3.439 3.391 3.503 0.803 20 20 [***-***************+] 3
41 1 38 ALA O 1 42 LYS H . . 1.800 1.823 1.814 1.840 0.040 2 0 "[ . 1 . 2]" 3
42 1 38 ALA O 1 42 LYS N . . 2.700 2.754 2.750 2.761 0.061 17 0 "[ . 1 . 2]" 3
43 1 39 ASN O 1 42 LYS N . . 2.700 4.101 4.076 4.145 1.445 12 20 [*****-*****+********] 3
44 1 40 VAL O 1 43 THR H . . 1.800 3.305 3.150 3.387 1.587 7 20 [*-****+*************] 3
45 1 40 VAL O 1 43 THR N . . 2.700 3.977 3.829 4.045 1.345 7 20 [*-****+*************] 3
46 1 41 ALA O 1 44 ALA H . . 1.800 2.340 2.152 2.556 0.756 10 14 "[** * **-+ ***.* ***]" 3
47 1 41 ALA O 1 44 ALA N . . 2.700 2.865 2.780 2.968 0.268 10 0 "[ . 1 . 2]" 3
stop_
save_
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