NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
529535 |
2lo3   |
18192 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lo3
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 291
_Distance_constraint_stats_list.Viol_count 302
_Distance_constraint_stats_list.Viol_total 441.582
_Distance_constraint_stats_list.Viol_max 0.335
_Distance_constraint_stats_list.Viol_rms 0.0227
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0731
_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 ASN 0.167 0.090 16 0 "[ . 1 . 2]"
1 4 ALA 0.167 0.090 16 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ILE 0.374 0.097 16 0 "[ . 1 . 2]"
1 8 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.081 0.055 4 0 "[ . 1 . 2]"
1 12 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 5.705 0.223 7 0 "[ . 1 . 2]"
1 14 PRO 3.821 0.223 7 0 "[ . 1 . 2]"
1 15 ILE 3.833 0.176 17 0 "[ . 1 . 2]"
1 16 GLN 2.685 0.176 17 0 "[ . 1 . 2]"
1 17 TYR 1.074 0.092 14 0 "[ . 1 . 2]"
1 18 ARG 0.545 0.086 7 0 "[ . 1 . 2]"
1 19 VAL 0.863 0.068 3 0 "[ . 1 . 2]"
1 20 CYS 0.025 0.008 3 0 "[ . 1 . 2]"
1 21 GLU 0.108 0.108 15 0 "[ . 1 . 2]"
1 22 LYS 0.629 0.103 9 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLY 0.642 0.068 3 0 "[ . 1 . 2]"
1 25 LYS 1.589 0.237 7 0 "[ . 1 . 2]"
1 26 PRO 0.431 0.078 2 0 "[ . 1 . 2]"
1 27 LEU 0.893 0.093 16 0 "[ . 1 . 2]"
1 28 ALA 0.388 0.099 1 0 "[ . 1 . 2]"
1 29 LEU 0.413 0.099 1 0 "[ . 1 . 2]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ILE 0.586 0.219 2 0 "[ . 1 . 2]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.859 0.099 15 0 "[ . 1 . 2]"
1 36 LEU 1.408 0.219 2 0 "[ . 1 . 2]"
1 37 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ASN 7.182 0.335 18 0 "[ . 1 . 2]"
1 39 HIS 7.792 0.335 18 0 "[ . 1 . 2]"
1 40 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 SER 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 4 ALA MB 1 5 GLN HA 4.000 . 5.000 4.177 3.907 4.611 . 0 0 "[ . 1 . 2]" 1
2 1 8 GLU HA 1 8 GLU HG3 4.000 . 5.000 3.174 2.540 3.868 . 0 0 "[ . 1 . 2]" 1
3 1 9 ASP HA 1 10 PRO HD3 4.000 . 5.000 2.175 1.902 2.584 . 0 0 "[ . 1 . 2]" 1
4 1 9 ASP HA 1 10 PRO HD2 4.000 . 5.000 2.394 2.039 2.899 . 0 0 "[ . 1 . 2]" 1
5 1 10 PRO HA 1 10 PRO HD2 4.000 . 5.000 4.004 3.891 4.094 . 0 0 "[ . 1 . 2]" 1
6 1 10 PRO HA 1 10 PRO HG3 4.000 . 5.000 3.592 2.786 4.028 . 0 0 "[ . 1 . 2]" 1
7 1 11 LEU HA 1 11 LEU HG 4.000 . 5.000 3.225 2.558 3.868 . 0 0 "[ . 1 . 2]" 1
8 1 13 LYS HA 1 14 PRO HD3 4.000 . 5.000 2.107 1.963 2.319 . 0 0 "[ . 1 . 2]" 1
9 1 13 LYS HA 1 14 PRO HD2 4.000 . 5.000 2.209 2.071 2.355 . 0 0 "[ . 1 . 2]" 1
10 1 15 ILE HA 1 15 ILE MD 4.000 . 5.000 3.250 2.106 4.235 . 0 0 "[ . 1 . 2]" 1
11 1 15 ILE HA 1 16 GLN HG2 4.000 . 5.000 4.229 3.640 5.071 0.071 11 0 "[ . 1 . 2]" 1
12 1 16 GLN HE22 1 17 TYR QE 4.000 . 5.000 4.969 4.604 5.092 0.092 14 0 "[ . 1 . 2]" 1
13 1 16 GLN HE22 1 17 TYR QD 4.000 . 5.000 4.678 3.987 5.043 0.043 8 0 "[ . 1 . 2]" 1
14 1 18 ARG HA 1 18 ARG HD2 4.000 . 5.000 4.397 2.115 4.932 . 0 0 "[ . 1 . 2]" 1
15 1 18 ARG HB2 1 18 ARG HD2 4.000 . 5.000 2.915 2.191 3.689 . 0 0 "[ . 1 . 2]" 1
16 1 18 ARG HB3 1 18 ARG HD2 4.000 . 5.000 2.982 2.434 3.769 . 0 0 "[ . 1 . 2]" 1
17 1 18 ARG QG 1 27 LEU MD1 4.000 . 5.000 4.356 2.151 5.077 0.077 2 0 "[ . 1 . 2]" 1
18 1 19 VAL HA 1 26 PRO HA 3.000 . 4.000 2.017 1.831 2.249 . 0 0 "[ . 1 . 2]" 1
19 1 19 VAL MG1 1 26 PRO HB2 4.000 . 5.000 3.745 3.466 4.150 . 0 0 "[ . 1 . 2]" 1
20 1 22 LYS HD2 1 39 HIS HA 6.000 . 7.000 6.848 6.421 7.103 0.103 9 0 "[ . 1 . 2]" 1
21 1 19 VAL MG1 1 24 GLY HA3 4.000 . 5.000 4.953 4.698 5.043 0.043 3 0 "[ . 1 . 2]" 1
22 1 19 VAL MG2 1 24 GLY HA3 4.000 . 5.000 4.997 4.724 5.068 0.068 3 0 "[ . 1 . 2]" 1
23 1 19 VAL MG2 1 24 GLY HA2 4.000 . 4.000 3.670 3.352 3.773 . 0 0 "[ . 1 . 2]" 1
24 1 19 VAL HA 1 25 LYS HA 4.000 . 5.000 4.725 4.588 5.049 0.049 15 0 "[ . 1 . 2]" 1
25 1 25 LYS HA 1 26 PRO HD2 4.000 . 5.000 2.360 2.069 2.759 . 0 0 "[ . 1 . 2]" 1
26 1 25 LYS HB2 1 26 PRO HD2 4.000 . 5.000 4.338 3.946 4.949 . 0 0 "[ . 1 . 2]" 1
27 1 25 LYS HA 1 25 LYS HD2 4.000 . 4.000 3.572 2.146 4.237 0.237 7 0 "[ . 1 . 2]" 1
28 1 25 LYS HD2 1 26 PRO HD2 4.000 . 5.000 3.860 2.007 5.078 0.078 2 0 "[ . 1 . 2]" 1
29 1 26 PRO HA 1 26 PRO HG2 4.000 . 5.000 3.951 3.856 4.092 . 0 0 "[ . 1 . 2]" 1
30 1 26 PRO HB3 1 26 PRO HD2 4.000 . 5.000 3.923 3.876 3.990 . 0 0 "[ . 1 . 2]" 1
31 1 17 TYR HA 1 26 PRO HB2 4.000 . 5.000 4.882 4.287 5.071 0.071 11 0 "[ . 1 . 2]" 1
32 1 26 PRO HB2 1 26 PRO HD2 4.000 . 5.000 3.774 3.042 4.034 . 0 0 "[ . 1 . 2]" 1
33 1 20 CYS HB2 1 27 LEU MD1 4.000 . 5.000 3.641 1.867 4.942 . 0 0 "[ . 1 . 2]" 1
34 1 27 LEU HA 1 27 LEU MD2 4.000 . 5.000 3.321 2.323 4.068 . 0 0 "[ . 1 . 2]" 1
35 1 27 LEU MD2 1 32 ILE HA 4.000 . 5.000 3.935 2.314 4.503 . 0 0 "[ . 1 . 2]" 1
36 1 17 TYR HA 1 28 ALA HA 3.000 . 4.000 2.350 2.067 2.798 . 0 0 "[ . 1 . 2]" 1
37 1 27 LEU HA 1 28 ALA HA 4.000 . 5.000 4.323 4.225 4.456 . 0 0 "[ . 1 . 2]" 1
38 1 28 ALA HA 1 29 LEU MD2 4.000 . 5.000 4.180 3.196 5.099 0.099 1 0 "[ . 1 . 2]" 1
39 1 32 ILE HA 1 35 HIS HB3 4.000 . 5.000 2.739 2.210 3.168 . 0 0 "[ . 1 . 2]" 1
40 1 36 LEU HA 1 36 LEU HG 4.000 . 5.000 3.090 2.562 3.786 . 0 0 "[ . 1 . 2]" 1
41 1 35 HIS HD2 1 36 LEU QD 4.000 . 5.000 3.709 2.324 4.708 . 0 0 "[ . 1 . 2]" 1
42 1 36 LEU HA 1 36 LEU QD 4.000 . 5.000 2.566 1.971 3.427 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU HB3 1 6 LEU MD2 3.000 . 4.000 2.325 2.253 2.425 . 0 0 "[ . 1 . 2]" 1
44 1 7 ILE HA 1 7 ILE MD 3.000 . 4.000 3.479 2.080 4.097 0.097 16 0 "[ . 1 . 2]" 1
45 1 10 PRO HD3 1 10 PRO HG2 3.000 . 4.000 2.840 2.650 2.994 . 0 0 "[ . 1 . 2]" 1
46 1 10 PRO HD2 1 10 PRO HG2 3.000 . 4.000 2.298 2.266 2.324 . 0 0 "[ . 1 . 2]" 1
47 1 13 LYS HA 1 14 PRO QB 3.000 . 4.000 4.191 4.149 4.223 0.223 7 0 "[ . 1 . 2]" 1
48 1 13 LYS HD3 1 15 ILE MD 4.000 . 5.000 4.338 2.669 5.042 0.042 10 0 "[ . 1 . 2]" 1
49 1 15 ILE HG13 1 15 ILE MG 3.000 . 4.000 2.851 2.329 3.222 . 0 0 "[ . 1 . 2]" 1
50 1 18 ARG HB2 1 18 ARG HD3 3.000 . 4.000 3.214 2.457 3.764 . 0 0 "[ . 1 . 2]" 1
51 1 18 ARG HB3 1 18 ARG HD3 3.000 . 4.000 3.409 2.439 4.074 0.074 7 0 "[ . 1 . 2]" 1
52 1 21 GLU HA 1 21 GLU HG3 3.000 . 4.000 3.278 2.624 4.108 0.108 15 0 "[ . 1 . 2]" 1
53 1 21 GLU HB3 1 21 GLU HG3 3.000 . 4.000 2.701 2.272 3.014 . 0 0 "[ . 1 . 2]" 1
54 1 32 ILE MD 1 36 LEU HB3 3.000 . 4.000 3.770 3.022 4.219 0.219 2 0 "[ . 1 . 2]" 1
55 1 36 LEU HA 1 36 LEU HB2 3.000 . 4.000 2.547 2.425 3.029 . 0 0 "[ . 1 . 2]" 1
56 1 36 LEU HB2 1 36 LEU HG 3.000 . 4.000 2.793 2.341 3.004 . 0 0 "[ . 1 . 2]" 1
57 1 7 ILE HA 1 7 ILE HG13 . . 4.000 3.160 2.496 3.869 . 0 0 "[ . 1 . 2]" 1
58 1 9 ASP HB2 1 10 PRO HD2 6.000 . 7.000 3.789 2.255 5.020 . 0 0 "[ . 1 . 2]" 1
59 1 13 LYS HB3 1 14 PRO HD2 6.000 . 7.000 3.589 2.367 4.382 . 0 0 "[ . 1 . 2]" 1
60 1 13 LYS QE 1 15 ILE HB 6.000 . 7.000 6.049 4.815 6.915 . 0 0 "[ . 1 . 2]" 1
61 1 15 ILE HB 1 17 TYR QE 6.000 . 7.000 4.118 2.061 5.463 . 0 0 "[ . 1 . 2]" 1
62 1 13 LYS HA 1 15 ILE MD 6.000 . 7.000 5.456 3.958 6.860 . 0 0 "[ . 1 . 2]" 1
63 1 15 ILE MD 1 17 TYR QD 6.000 . 7.000 5.771 3.115 6.962 . 0 0 "[ . 1 . 2]" 1
64 1 15 ILE MD 1 17 TYR QE 6.000 . 7.000 4.893 2.282 6.658 . 0 0 "[ . 1 . 2]" 1
65 1 18 ARG HB3 1 29 LEU MD2 6.000 . 7.000 4.292 2.264 7.009 0.009 11 0 "[ . 1 . 2]" 1
66 1 18 ARG QG 1 19 VAL HA 6.000 . 7.000 4.256 3.759 5.833 . 0 0 "[ . 1 . 2]" 1
67 1 19 VAL HA 1 26 PRO HB2 6.000 . 7.000 4.685 4.434 4.953 . 0 0 "[ . 1 . 2]" 1
68 1 19 VAL HA 1 27 LEU MD2 . . 4.000 3.470 2.799 4.040 0.040 20 0 "[ . 1 . 2]" 1
69 1 17 TYR QD 1 19 VAL MG1 6.000 . 7.000 5.833 5.091 6.422 . 0 0 "[ . 1 . 2]" 1
70 1 19 VAL MG1 1 24 GLY HA2 6.000 . 7.000 4.075 3.833 4.279 . 0 0 "[ . 1 . 2]" 1
71 1 19 VAL MG1 1 25 LYS HA 6.000 . 7.000 4.012 3.633 4.352 . 0 0 "[ . 1 . 2]" 1
72 1 19 VAL MG1 1 25 LYS HB2 6.000 . 7.000 5.732 5.455 6.022 . 0 0 "[ . 1 . 2]" 1
73 1 19 VAL MG1 1 26 PRO HA 6.000 . 7.000 2.511 2.229 2.972 . 0 0 "[ . 1 . 2]" 1
74 1 19 VAL MG1 1 26 PRO HD3 6.000 . 7.000 2.962 2.320 3.503 . 0 0 "[ . 1 . 2]" 1
75 1 18 ARG HA 1 19 VAL MG2 6.000 . 7.000 4.001 3.781 4.179 . 0 0 "[ . 1 . 2]" 1
76 1 19 VAL MG2 1 26 PRO HA 6.000 . 7.000 4.496 4.346 4.651 . 0 0 "[ . 1 . 2]" 1
77 1 20 CYS HA 1 27 LEU MD1 6.000 . 7.000 4.782 3.015 6.488 . 0 0 "[ . 1 . 2]" 1
78 1 20 CYS HB2 1 27 LEU MD2 6.000 . 7.000 2.359 1.876 4.324 . 0 0 "[ . 1 . 2]" 1
79 1 25 LYS HA 1 26 PRO HG2 6.000 . 7.000 4.415 4.253 4.525 . 0 0 "[ . 1 . 2]" 1
80 1 25 LYS HB3 1 26 PRO HD2 6.000 . 7.000 3.691 2.484 4.822 . 0 0 "[ . 1 . 2]" 1
81 1 25 LYS HB3 1 27 LEU MD2 6.000 . 7.000 3.596 2.751 5.798 . 0 0 "[ . 1 . 2]" 1
82 1 25 LYS HB3 1 35 HIS HE1 6.000 . 7.000 3.995 2.421 5.488 . 0 0 "[ . 1 . 2]" 1
83 1 24 GLY HA3 1 25 LYS HB2 6.000 . 7.000 5.201 4.747 5.677 . 0 0 "[ . 1 . 2]" 1
84 1 25 LYS HD2 1 35 HIS HE1 6.000 . 7.000 4.705 2.876 6.673 . 0 0 "[ . 1 . 2]" 1
85 1 25 LYS HA 1 25 LYS QG . . 4.000 2.557 2.259 3.094 . 0 0 "[ . 1 . 2]" 1
86 1 25 LYS QG 1 26 PRO HD2 6.000 . 7.000 3.321 2.225 4.738 . 0 0 "[ . 1 . 2]" 1
87 1 17 TYR QD 1 26 PRO HA 6.000 . 7.000 5.005 3.873 5.669 . 0 0 "[ . 1 . 2]" 1
88 1 25 LYS HA 1 26 PRO HA 6.000 . 7.000 4.499 4.425 4.574 . 0 0 "[ . 1 . 2]" 1
89 1 17 TYR QD 1 26 PRO HB3 6.000 . 7.000 4.728 3.887 5.522 . 0 0 "[ . 1 . 2]" 1
90 1 19 VAL HA 1 26 PRO HB3 6.000 . 7.000 3.775 3.381 4.222 . 0 0 "[ . 1 . 2]" 1
91 1 17 TYR QD 1 26 PRO HB2 6.000 . 7.000 3.456 2.253 4.378 . 0 0 "[ . 1 . 2]" 1
92 1 17 TYR QE 1 26 PRO HB2 6.000 . 7.000 5.207 4.129 6.087 . 0 0 "[ . 1 . 2]" 1
93 1 25 LYS HA 1 26 PRO HG3 6.000 . 7.000 4.323 4.097 4.545 . 0 0 "[ . 1 . 2]" 1
94 1 27 LEU HB3 1 32 ILE HA 6.000 . 7.000 4.534 2.563 5.668 . 0 0 "[ . 1 . 2]" 1
95 1 27 LEU HB3 1 35 HIS HD2 6.000 . 7.000 5.562 4.676 7.014 0.014 8 0 "[ . 1 . 2]" 1
96 1 27 LEU HB2 1 32 ILE HA 6.000 . 7.000 4.132 3.399 5.203 . 0 0 "[ . 1 . 2]" 1
97 1 27 LEU MD1 1 32 ILE HA 6.000 . 7.000 2.278 1.789 3.925 0.011 3 0 "[ . 1 . 2]" 1
98 1 27 LEU MD1 1 35 HIS HB3 6.000 . 7.000 2.476 1.943 3.674 . 0 0 "[ . 1 . 2]" 1
99 1 27 LEU MD1 1 35 HIS HD2 6.000 . 7.000 3.428 2.336 5.009 . 0 0 "[ . 1 . 2]" 1
100 1 27 LEU MD1 1 35 HIS HE1 6.000 . 7.000 4.748 3.578 6.699 . 0 0 "[ . 1 . 2]" 1
101 1 25 LYS HD2 1 27 LEU MD2 . . 5.000 4.694 3.040 5.093 0.093 16 0 "[ . 1 . 2]" 1
102 1 27 LEU MD2 1 35 HIS HB3 6.000 . 7.000 3.589 2.137 4.439 . 0 0 "[ . 1 . 2]" 1
103 1 27 LEU MD2 1 35 HIS HD2 6.000 . 7.000 3.610 2.862 4.888 . 0 0 "[ . 1 . 2]" 1
104 1 27 LEU MD2 1 35 HIS HE1 6.000 . 7.000 3.944 2.805 6.441 . 0 0 "[ . 1 . 2]" 1
105 1 17 TYR QD 1 28 ALA HA 6.000 . 7.000 2.898 1.866 3.525 . 0 0 "[ . 1 . 2]" 1
106 1 17 TYR QE 1 28 ALA HA 6.000 . 7.000 3.975 3.357 4.525 . 0 0 "[ . 1 . 2]" 1
107 1 17 TYR HA 1 28 ALA MB 6.000 . 7.000 3.931 3.478 4.382 . 0 0 "[ . 1 . 2]" 1
108 1 17 TYR QD 1 28 ALA MB 6.000 . 7.000 3.071 2.171 3.910 . 0 0 "[ . 1 . 2]" 1
109 1 17 TYR QE 1 28 ALA MB 6.000 . 7.000 2.728 2.032 3.529 . 0 0 "[ . 1 . 2]" 1
110 1 29 LEU HA 1 32 ILE MD 6.000 . 7.000 4.664 3.705 6.535 . 0 0 "[ . 1 . 2]" 1
111 1 29 LEU HA 1 32 ILE MG . . 5.000 3.083 2.234 4.352 . 0 0 "[ . 1 . 2]" 1
112 1 16 GLN HE22 1 29 LEU MD1 6.000 . 7.000 5.947 3.904 7.012 0.012 17 0 "[ . 1 . 2]" 1
113 1 29 LEU HA 1 29 LEU MD2 . . 4.000 2.890 1.985 4.038 0.038 8 0 "[ . 1 . 2]" 1
114 1 31 ALA MB 1 32 ILE HA 6.000 . 7.000 3.981 3.859 4.091 . 0 0 "[ . 1 . 2]" 1
115 1 32 ILE HA 1 35 HIS HB2 6.000 . 7.000 3.983 3.081 4.541 . 0 0 "[ . 1 . 2]" 1
116 1 32 ILE HA 1 35 HIS HD2 6.000 . 7.000 4.667 4.186 5.130 . 0 0 "[ . 1 . 2]" 1
117 1 27 LEU MD1 1 32 ILE MD . . 4.000 2.887 1.970 3.957 . 0 0 "[ . 1 . 2]" 1
118 1 32 ILE HG13 1 36 LEU QD 6.000 . 7.000 3.404 2.130 4.785 . 0 0 "[ . 1 . 2]" 1
119 1 32 ILE HG13 1 36 LEU HG 6.000 . 7.000 5.234 3.109 7.043 0.043 11 0 "[ . 1 . 2]" 1
120 1 33 VAL HA 1 36 LEU QD 6.000 . 7.000 3.445 2.270 4.953 . 0 0 "[ . 1 . 2]" 1
121 1 35 HIS HD2 1 36 LEU HA 6.000 . 7.000 2.690 2.312 3.133 . 0 0 "[ . 1 . 2]" 1
122 1 35 HIS HD2 1 36 LEU HB2 6.000 . 7.000 3.791 2.989 4.844 . 0 0 "[ . 1 . 2]" 1
123 1 38 ASN HA 1 39 HIS HD2 6.000 . 7.000 5.050 4.257 6.056 . 0 0 "[ . 1 . 2]" 1
124 1 3 ASN H 1 4 ALA HA 4.000 . 5.000 4.756 4.241 5.090 0.090 16 0 "[ . 1 . 2]" 1
125 1 6 LEU HA 1 7 ILE H 4.000 . 5.000 2.136 2.059 2.313 . 0 0 "[ . 1 . 2]" 1
126 1 6 LEU H 1 6 LEU HB3 4.000 . 5.000 3.047 2.423 3.672 . 0 0 "[ . 1 . 2]" 1
127 1 7 ILE HA 1 8 GLU H 4.000 . 5.000 2.149 2.025 2.380 . 0 0 "[ . 1 . 2]" 1
128 1 8 GLU H 1 8 GLU HB2 4.000 . 5.000 2.610 2.325 3.679 . 0 0 "[ . 1 . 2]" 1
129 1 10 PRO HA 1 11 LEU H 4.000 . 5.000 2.169 2.086 2.312 . 0 0 "[ . 1 . 2]" 1
130 1 10 PRO QB 1 11 LEU H 4.000 . 5.000 3.204 2.626 3.418 . 0 0 "[ . 1 . 2]" 1
131 1 11 LEU HA 1 12 ASP H 4.000 . 5.000 2.174 2.024 2.460 . 0 0 "[ . 1 . 2]" 1
132 1 11 LEU H 1 11 LEU HB2 4.000 . 5.000 2.852 2.401 3.901 . 0 0 "[ . 1 . 2]" 1
133 1 11 LEU HA 1 11 LEU MD2 4.000 . 4.000 3.418 2.076 4.055 0.055 4 0 "[ . 1 . 2]" 1
134 1 12 ASP HB2 1 13 LYS H 4.000 . 5.000 3.849 2.203 4.415 . 0 0 "[ . 1 . 2]" 1
135 1 13 LYS HB3 1 13 LYS QE 4.000 . 5.000 2.501 1.947 4.119 . 0 0 "[ . 1 . 2]" 1
136 1 13 LYS HB3 1 15 ILE H 4.000 . 5.000 5.071 4.910 5.115 0.115 17 0 "[ . 1 . 2]" 1
137 1 13 LYS H 1 13 LYS HB2 4.000 . 5.000 2.574 2.288 3.120 . 0 0 "[ . 1 . 2]" 1
138 1 13 LYS HG2 1 15 ILE HG12 6.000 . 7.000 5.880 3.656 7.072 0.072 13 0 "[ . 1 . 2]" 1
139 1 15 ILE HA 1 16 GLN H 4.000 . 5.000 2.034 1.838 2.274 . 0 0 "[ . 1 . 2]" 1
140 1 15 ILE H 1 15 ILE HG13 4.000 . 5.000 3.209 2.396 4.233 . 0 0 "[ . 1 . 2]" 1
141 1 15 ILE MG 1 17 TYR QE 4.000 . 5.000 3.488 2.056 4.962 . 0 0 "[ . 1 . 2]" 1
142 1 16 GLN HA 1 17 TYR H 4.000 . 5.000 2.233 2.023 2.446 . 0 0 "[ . 1 . 2]" 1
143 1 15 ILE HA 1 16 GLN HB2 4.000 . 5.000 4.673 4.360 5.162 0.162 9 0 "[ . 1 . 2]" 1
144 1 17 TYR HA 1 18 ARG H 4.000 . 5.000 2.147 1.991 2.250 . 0 0 "[ . 1 . 2]" 1
145 1 17 TYR H 1 17 TYR HB3 4.000 . 5.000 3.728 3.657 3.838 . 0 0 "[ . 1 . 2]" 1
146 1 17 TYR HB3 1 18 ARG H 4.000 . 5.000 3.056 2.547 3.492 . 0 0 "[ . 1 . 2]" 1
147 1 18 ARG HA 1 19 VAL H 4.000 . 5.000 2.247 2.149 2.431 . 0 0 "[ . 1 . 2]" 1
148 1 18 ARG QG 1 19 VAL H 4.000 . 5.000 3.427 2.528 4.309 . 0 0 "[ . 1 . 2]" 1
149 1 18 ARG QG 1 27 LEU H 4.000 . 5.000 4.190 3.197 5.035 0.035 6 0 "[ . 1 . 2]" 1
150 1 19 VAL HA 1 20 CYS H 4.000 . 5.000 2.071 2.000 2.188 . 0 0 "[ . 1 . 2]" 1
151 1 19 VAL H 1 19 VAL HB 4.000 . 5.000 3.712 3.662 3.766 . 0 0 "[ . 1 . 2]" 1
152 1 19 VAL H 1 19 VAL MG1 4.000 . 5.000 2.479 2.216 2.648 . 0 0 "[ . 1 . 2]" 1
153 1 19 VAL H 1 20 CYS H 4.000 . 5.000 4.463 4.333 4.560 . 0 0 "[ . 1 . 2]" 1
154 1 20 CYS HA 1 21 GLU H 4.000 . 5.000 2.170 2.084 2.314 . 0 0 "[ . 1 . 2]" 1
155 1 20 CYS HB3 1 24 GLY H 4.000 . 5.000 2.979 2.561 3.390 . 0 0 "[ . 1 . 2]" 1
156 1 20 CYS HB3 1 25 LYS H 4.000 . 5.000 2.759 2.382 3.689 . 0 0 "[ . 1 . 2]" 1
157 1 20 CYS H 1 20 CYS HB2 4.000 . 5.000 2.699 2.520 2.815 . 0 0 "[ . 1 . 2]" 1
158 1 20 CYS HB2 1 24 GLY H 4.000 . 5.000 4.638 4.252 5.008 0.008 3 0 "[ . 1 . 2]" 1
159 1 21 GLU HB3 1 22 LYS H 4.000 . 5.000 3.213 2.062 4.265 . 0 0 "[ . 1 . 2]" 1
160 1 22 LYS HA 1 23 CYS H 4.000 . 5.000 3.504 3.308 3.571 . 0 0 "[ . 1 . 2]" 1
161 1 22 LYS H 1 22 LYS HB3 4.000 . 5.000 2.908 2.342 3.654 . 0 0 "[ . 1 . 2]" 1
162 1 22 LYS HB3 1 23 CYS H 4.000 . 5.000 3.464 2.324 4.424 . 0 0 "[ . 1 . 2]" 1
163 1 22 LYS H 1 22 LYS HD3 4.000 . 5.000 4.827 4.426 5.008 0.008 7 0 "[ . 1 . 2]" 1
164 1 21 GLU H 1 22 LYS H 4.000 . 5.000 2.859 2.594 3.133 . 0 0 "[ . 1 . 2]" 1
165 1 22 LYS H 1 23 CYS H 4.000 . 5.000 2.548 2.332 2.729 . 0 0 "[ . 1 . 2]" 1
166 1 23 CYS H 1 24 GLY H 4.000 . 5.000 2.429 2.034 2.617 . 0 0 "[ . 1 . 2]" 1
167 1 24 GLY HA2 1 25 LYS H 4.000 . 5.000 3.057 2.690 3.473 . 0 0 "[ . 1 . 2]" 1
168 1 24 GLY H 1 25 LYS H 4.000 . 5.000 2.628 2.332 3.235 . 0 0 "[ . 1 . 2]" 1
169 1 25 LYS H 1 25 LYS HB3 4.000 . 5.000 3.078 2.372 3.749 . 0 0 "[ . 1 . 2]" 1
170 1 20 CYS H 1 25 LYS H 4.000 . 4.000 3.159 2.545 4.008 0.008 13 0 "[ . 1 . 2]" 1
171 1 26 PRO HB3 1 26 PRO HD3 4.000 . 4.000 3.361 2.986 4.004 0.004 12 0 "[ . 1 . 2]" 1
172 1 17 TYR QD 1 27 LEU HA 4.000 . 5.000 3.706 2.505 4.896 . 0 0 "[ . 1 . 2]" 1
173 1 27 LEU HA 1 28 ALA H 4.000 . 5.000 2.274 2.101 2.504 . 0 0 "[ . 1 . 2]" 1
174 1 27 LEU HB3 1 28 ALA H 4.000 . 5.000 3.601 2.721 3.929 . 0 0 "[ . 1 . 2]" 1
175 1 27 LEU MD1 1 35 HIS HB2 4.000 . 5.000 2.884 2.089 4.552 . 0 0 "[ . 1 . 2]" 1
176 1 18 ARG QG 1 27 LEU MD2 4.000 . 5.000 3.973 2.481 4.975 . 0 0 "[ . 1 . 2]" 1
177 1 27 LEU MD2 1 35 HIS HB2 4.000 . 5.000 3.840 2.966 5.012 0.012 9 0 "[ . 1 . 2]" 1
178 1 28 ALA HA 1 29 LEU H 4.000 . 5.000 2.187 2.080 2.274 . 0 0 "[ . 1 . 2]" 1
179 1 27 LEU H 1 28 ALA H 4.000 . 5.000 4.381 4.289 4.472 . 0 0 "[ . 1 . 2]" 1
180 1 28 ALA H 1 31 ALA MB 4.000 . 5.000 3.007 2.316 3.944 . 0 0 "[ . 1 . 2]" 1
181 1 31 ALA H 1 32 ILE H 4.000 . 5.000 2.221 1.992 2.477 . 0 0 "[ . 1 . 2]" 1
182 1 32 ILE H 1 32 ILE HB 4.000 . 5.000 2.604 2.303 2.779 . 0 0 "[ . 1 . 2]" 1
183 1 32 ILE H 1 32 ILE MD 4.000 . 5.000 4.302 4.143 4.613 . 0 0 "[ . 1 . 2]" 1
184 1 32 ILE MD 1 33 VAL H 4.000 . 5.000 4.334 3.221 4.860 . 0 0 "[ . 1 . 2]" 1
185 1 33 VAL H 1 33 VAL HB 4.000 . 5.000 2.880 2.534 3.690 . 0 0 "[ . 1 . 2]" 1
186 1 33 VAL HB 1 34 ASP H 4.000 . 5.000 3.228 2.129 4.016 . 0 0 "[ . 1 . 2]" 1
187 1 33 VAL H 1 33 VAL MG1 4.000 . 5.000 2.848 2.038 3.806 . 0 0 "[ . 1 . 2]" 1
188 1 33 VAL H 1 34 ASP H 4.000 . 5.000 2.718 2.516 2.889 . 0 0 "[ . 1 . 2]" 1
189 1 34 ASP H 1 34 ASP HB3 4.000 . 5.000 3.005 2.398 3.628 . 0 0 "[ . 1 . 2]" 1
190 1 34 ASP H 1 34 ASP HB2 4.000 . 5.000 2.656 2.426 3.686 . 0 0 "[ . 1 . 2]" 1
191 1 35 HIS H 1 35 HIS HB3 4.000 . 5.000 2.523 2.438 2.615 . 0 0 "[ . 1 . 2]" 1
192 1 35 HIS HB3 1 36 LEU H 4.000 . 5.000 2.576 2.442 2.747 . 0 0 "[ . 1 . 2]" 1
193 1 35 HIS HB2 1 35 HIS HD2 4.000 . 5.000 3.905 3.854 3.947 . 0 0 "[ . 1 . 2]" 1
194 1 35 HIS H 1 35 HIS HB2 4.000 . 5.000 2.685 2.629 2.733 . 0 0 "[ . 1 . 2]" 1
195 1 35 HIS HB2 1 36 LEU H 4.000 . 5.000 3.947 3.852 4.056 . 0 0 "[ . 1 . 2]" 1
196 1 35 HIS H 1 36 LEU H 4.000 . 5.000 2.855 2.737 2.944 . 0 0 "[ . 1 . 2]" 1
197 1 35 HIS HD2 1 36 LEU HB3 4.000 . 5.000 4.519 3.449 5.038 0.038 18 0 "[ . 1 . 2]" 1
198 1 36 LEU H 1 36 LEU HB3 4.000 . 5.000 2.713 2.460 3.606 . 0 0 "[ . 1 . 2]" 1
199 1 35 HIS HD2 1 36 LEU HG 4.000 . 5.000 4.865 3.339 5.099 0.099 15 0 "[ . 1 . 2]" 1
200 1 38 ASN HA 1 39 HIS QB 4.000 . 5.000 5.128 5.087 5.172 0.172 9 0 "[ . 1 . 2]" 1
201 1 37 GLU H 1 38 ASN H 4.000 . 5.000 2.676 2.494 2.858 . 0 0 "[ . 1 . 2]" 1
202 1 39 HIS HB2 1 40 CYS H 4.000 . 5.000 2.754 2.380 3.385 . 0 0 "[ . 1 . 2]" 1
203 1 35 HIS HD2 1 39 HIS HE1 6.000 . 7.000 4.652 4.339 4.865 . 0 0 "[ . 1 . 2]" 1
204 1 40 CYS H 1 40 CYS HB3 4.000 . 5.000 2.966 2.395 3.658 . 0 0 "[ . 1 . 2]" 1
205 1 39 HIS H 1 40 CYS H 4.000 . 5.000 4.554 4.400 4.635 . 0 0 "[ . 1 . 2]" 1
206 1 6 LEU HA 1 6 LEU HG 3.000 . 4.000 3.029 2.514 3.828 . 0 0 "[ . 1 . 2]" 1
207 1 13 LYS HD2 1 13 LYS HG2 3.000 . 4.000 2.582 2.399 3.015 . 0 0 "[ . 1 . 2]" 1
208 1 14 PRO HA 1 15 ILE H 3.000 . 4.000 2.137 2.045 2.217 . 0 0 "[ . 1 . 2]" 1
209 1 15 ILE HB 1 16 GLN H 3.000 . 4.000 3.968 2.705 4.176 0.176 17 0 "[ . 1 . 2]" 1
210 1 16 GLN HB3 1 16 GLN HG3 3.000 . 4.000 2.466 2.387 2.615 . 0 0 "[ . 1 . 2]" 1
211 1 18 ARG H 1 18 ARG QG 3.000 . 4.000 3.175 2.260 4.086 0.086 7 0 "[ . 1 . 2]" 1
212 1 19 VAL H 1 19 VAL MG2 3.000 . 4.000 2.121 1.962 2.250 . 0 0 "[ . 1 . 2]" 1
213 1 25 LYS HA 1 26 PRO HD3 3.000 . 4.000 2.185 1.937 2.528 . 0 0 "[ . 1 . 2]" 1
214 1 25 LYS HB3 1 25 LYS HD2 3.000 . 4.000 2.695 2.167 3.719 . 0 0 "[ . 1 . 2]" 1
215 1 28 ALA MB 1 31 ALA MB 3.000 . 4.000 2.703 1.924 3.361 . 0 0 "[ . 1 . 2]" 1
216 1 17 TYR QD 1 28 ALA H 3.000 . 4.000 3.573 2.904 4.020 0.020 4 0 "[ . 1 . 2]" 1
217 1 32 ILE MD 1 32 ILE MG 3.000 . 4.000 2.767 1.887 3.272 . 0 0 "[ . 1 . 2]" 1
218 1 37 GLU HA 1 37 GLU HB3 3.000 . 4.000 2.859 2.432 3.024 . 0 0 "[ . 1 . 2]" 1
219 1 38 ASN H 1 39 HIS HA 3.000 . 4.000 4.230 4.136 4.335 0.335 18 0 "[ . 1 . 2]" 1
220 1 39 HIS H 1 39 HIS HA 3.000 . 4.000 2.672 2.554 2.744 . 0 0 "[ . 1 . 2]" 1
221 1 4 ALA HA 1 5 GLN H 6.000 . 7.000 2.767 2.105 3.572 . 0 0 "[ . 1 . 2]" 1
222 1 5 GLN HA 1 6 LEU H 6.000 . 7.000 2.188 2.073 2.349 . 0 0 "[ . 1 . 2]" 1
223 1 7 ILE MG 1 8 GLU H 6.000 . 7.000 3.721 3.228 4.312 . 0 0 "[ . 1 . 2]" 1
224 1 8 GLU HB2 1 10 PRO HA 6.000 . 7.000 5.992 4.854 6.920 . 0 0 "[ . 1 . 2]" 1
225 1 10 PRO QB 1 12 ASP H 6.000 . 7.000 4.631 3.715 5.906 . 0 0 "[ . 1 . 2]" 1
226 1 11 LEU HG 1 12 ASP H 6.000 . 7.000 4.279 2.453 5.716 . 0 0 "[ . 1 . 2]" 1
227 1 11 LEU H 1 12 ASP H 6.000 . 7.000 4.166 3.513 4.617 . 0 0 "[ . 1 . 2]" 1
228 1 12 ASP HB3 1 13 LYS H 6.000 . 7.000 3.171 2.259 4.348 . 0 0 "[ . 1 . 2]" 1
229 1 12 ASP H 1 13 LYS H 6.000 . 7.000 3.386 1.821 4.566 . 0 0 "[ . 1 . 2]" 1
230 1 13 LYS HB3 1 15 ILE HG12 6.000 . 7.000 4.267 3.204 4.953 . 0 0 "[ . 1 . 2]" 1
231 1 14 PRO QB 1 15 ILE H 6.000 . 7.000 3.419 3.378 3.461 . 0 0 "[ . 1 . 2]" 1
232 1 15 ILE MD 1 16 GLN H 6.000 . 7.000 4.606 3.678 5.470 . 0 0 "[ . 1 . 2]" 1
233 1 16 GLN HB3 1 17 TYR H 6.000 . 7.000 2.980 2.318 4.026 . 0 0 "[ . 1 . 2]" 1
234 1 16 GLN HB2 1 17 TYR H 6.000 . 7.000 3.767 3.531 4.199 . 0 0 "[ . 1 . 2]" 1
235 1 17 TYR HA 1 27 LEU H 6.000 . 7.000 4.172 3.802 4.493 . 0 0 "[ . 1 . 2]" 1
236 1 17 TYR HA 1 29 LEU H 6.000 . 7.000 3.365 2.744 3.690 . 0 0 "[ . 1 . 2]" 1
237 1 17 TYR HB3 1 27 LEU H 6.000 . 7.000 3.828 3.492 4.274 . 0 0 "[ . 1 . 2]" 1
238 1 18 ARG HB3 1 19 VAL H 6.000 . 7.000 4.056 3.137 4.290 . 0 0 "[ . 1 . 2]" 1
239 1 18 ARG HB2 1 19 VAL H 6.000 . 7.000 3.571 2.582 4.395 . 0 0 "[ . 1 . 2]" 1
240 1 18 ARG H 1 27 LEU H 6.000 . 7.000 2.782 2.608 2.929 . 0 0 "[ . 1 . 2]" 1
241 1 19 VAL HA 1 27 LEU H 6.000 . 7.000 3.094 2.706 3.504 . 0 0 "[ . 1 . 2]" 1
242 1 19 VAL HB 1 20 CYS H 6.000 . 7.000 2.973 2.504 3.282 . 0 0 "[ . 1 . 2]" 1
243 1 19 VAL MG1 1 20 CYS H 6.000 . 7.000 3.790 3.644 3.893 . 0 0 "[ . 1 . 2]" 1
244 1 19 VAL MG2 1 20 CYS H 6.000 . 7.000 3.833 3.494 4.035 . 0 0 "[ . 1 . 2]" 1
245 1 19 VAL MG2 1 24 GLY H 6.000 . 7.000 4.851 4.318 5.131 . 0 0 "[ . 1 . 2]" 1
246 1 19 VAL MG2 1 25 LYS H 6.000 . 7.000 5.210 4.444 5.884 . 0 0 "[ . 1 . 2]" 1
247 1 20 CYS HA 1 22 LYS H 6.000 . 7.000 4.280 3.744 4.840 . 0 0 "[ . 1 . 2]" 1
248 1 20 CYS HB3 1 23 CYS H 6.000 . 7.000 2.960 2.680 3.360 . 0 0 "[ . 1 . 2]" 1
249 1 20 CYS HB2 1 23 CYS H 6.000 . 7.000 4.240 3.955 4.712 . 0 0 "[ . 1 . 2]" 1
250 1 20 CYS HB2 1 25 LYS H 6.000 . 7.000 4.272 3.763 5.074 . 0 0 "[ . 1 . 2]" 1
251 1 20 CYS H 1 27 LEU H 4.000 . 5.000 4.022 3.604 4.573 . 0 0 "[ . 1 . 2]" 1
252 1 20 CYS H 1 26 PRO HA 4.000 . 5.000 3.596 3.358 3.765 . 0 0 "[ . 1 . 2]" 1
253 1 21 GLU HA 1 22 LYS H 6.000 . 7.000 3.535 3.416 3.633 . 0 0 "[ . 1 . 2]" 1
254 1 22 LYS H 1 24 GLY H 6.000 . 7.000 3.970 3.567 4.327 . 0 0 "[ . 1 . 2]" 1
255 1 23 CYS HA 1 24 GLY H 6.000 . 7.000 3.502 3.430 3.567 . 0 0 "[ . 1 . 2]" 1
256 1 20 CYS H 1 25 LYS HA 6.000 . 7.000 4.601 4.376 4.801 . 0 0 "[ . 1 . 2]" 1
257 1 26 PRO HA 1 27 LEU H 6.000 . 7.000 2.104 2.058 2.151 . 0 0 "[ . 1 . 2]" 1
258 1 26 PRO HB3 1 27 LEU H 6.000 . 7.000 4.019 3.630 4.179 . 0 0 "[ . 1 . 2]" 1
259 1 20 CYS H 1 27 LEU MD1 6.000 . 7.000 4.775 2.822 5.582 . 0 0 "[ . 1 . 2]" 1
260 1 27 LEU MD1 1 28 ALA H 6.000 . 7.000 3.980 2.719 5.205 . 0 0 "[ . 1 . 2]" 1
261 1 20 CYS H 1 27 LEU MD2 6.000 . 7.000 2.968 2.469 4.581 . 0 0 "[ . 1 . 2]" 1
262 1 27 LEU MD2 1 28 ALA H 6.000 . 7.000 4.538 3.511 4.960 . 0 0 "[ . 1 . 2]" 1
263 1 17 TYR QD 1 27 LEU H 6.000 . 7.000 4.411 3.507 5.241 . 0 0 "[ . 1 . 2]" 1
264 1 28 ALA MB 1 29 LEU H 6.000 . 7.000 2.777 2.651 3.000 . 0 0 "[ . 1 . 2]" 1
265 1 28 ALA MB 1 31 ALA H 6.000 . 7.000 2.972 2.365 3.415 . 0 0 "[ . 1 . 2]" 1
266 1 29 LEU HA 1 32 ILE H 6.000 . 7.000 3.557 3.005 4.517 . 0 0 "[ . 1 . 2]" 1
267 1 30 THR MG 1 31 ALA H 6.000 . 7.000 3.950 2.649 4.407 . 0 0 "[ . 1 . 2]" 1
268 1 31 ALA MB 1 32 ILE H 6.000 . 7.000 3.329 3.031 3.461 . 0 0 "[ . 1 . 2]" 1
269 1 30 THR H 1 31 ALA H 6.000 . 7.000 2.508 2.290 2.704 . 0 0 "[ . 1 . 2]" 1
270 1 32 ILE HA 1 33 VAL H 6.000 . 7.000 3.525 3.481 3.575 . 0 0 "[ . 1 . 2]" 1
271 1 32 ILE HA 1 35 HIS H 6.000 . 7.000 3.703 3.377 3.976 . 0 0 "[ . 1 . 2]" 1
272 1 32 ILE HA 1 36 LEU H 6.000 . 7.000 3.726 3.446 4.034 . 0 0 "[ . 1 . 2]" 1
273 1 27 LEU HB3 1 32 ILE HB 6.000 . 7.000 5.495 2.325 6.964 . 0 0 "[ . 1 . 2]" 1
274 1 32 ILE HB 1 33 VAL H 6.000 . 7.000 4.049 3.830 4.185 . 0 0 "[ . 1 . 2]" 1
275 1 32 ILE HG13 1 33 VAL H 6.000 . 7.000 4.308 3.638 5.334 . 0 0 "[ . 1 . 2]" 1
276 1 32 ILE H 1 33 VAL H 6.000 . 7.000 2.810 2.573 2.981 . 0 0 "[ . 1 . 2]" 1
277 1 33 VAL HA 1 34 ASP H 6.000 . 7.000 3.528 3.470 3.580 . 0 0 "[ . 1 . 2]" 1
278 1 33 VAL HA 1 36 LEU H 6.000 . 7.000 3.605 3.364 4.005 . 0 0 "[ . 1 . 2]" 1
279 1 33 VAL MG1 1 34 ASP H 6.000 . 7.000 3.071 2.009 4.058 . 0 0 "[ . 1 . 2]" 1
280 1 33 VAL MG2 1 34 ASP H 6.000 . 7.000 3.243 1.885 3.808 . 0 0 "[ . 1 . 2]" 1
281 1 35 HIS HD2 1 36 LEU H 6.000 . 7.000 3.314 3.065 3.622 . 0 0 "[ . 1 . 2]" 1
282 1 36 LEU HA 1 37 GLU H 6.000 . 7.000 3.474 3.418 3.532 . 0 0 "[ . 1 . 2]" 1
283 1 36 LEU HB3 1 37 GLU H 6.000 . 7.000 3.216 2.654 4.372 . 0 0 "[ . 1 . 2]" 1
284 1 36 LEU HB2 1 37 GLU H 6.000 . 7.000 3.881 2.757 4.164 . 0 0 "[ . 1 . 2]" 1
285 1 38 ASN H 1 39 HIS H 6.000 . 7.000 2.132 1.996 2.243 . 0 0 "[ . 1 . 2]" 1
286 1 39 HIS HA 1 40 CYS H 6.000 . 7.000 2.387 2.020 2.694 . 0 0 "[ . 1 . 2]" 1
287 1 38 ASN HD22 1 39 HIS QB 6.000 . 7.000 6.360 4.751 7.013 0.013 6 0 "[ . 1 . 2]" 1
288 1 39 HIS HB3 1 40 CYS H 6.000 . 7.000 3.934 3.755 4.202 . 0 0 "[ . 1 . 2]" 1
289 1 38 ASN HD22 1 39 HIS H 6.000 . 7.000 5.981 4.883 6.517 . 0 0 "[ . 1 . 2]" 1
290 1 42 GLY HA3 1 43 ALA H 6.000 . 7.000 3.165 2.806 3.425 . 0 0 "[ . 1 . 2]" 1
291 1 43 ALA HA 1 44 SER H 6.000 . 7.000 2.190 2.070 2.411 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 96
_Distance_constraint_stats_list.Viol_total 95.586
_Distance_constraint_stats_list.Viol_max 0.187
_Distance_constraint_stats_list.Viol_rms 0.0313
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.0498
_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 16 GLN 0.604 0.105 8 0 "[ . 1 . 2]"
1 18 ARG 0.005 0.005 16 0 "[ . 1 . 2]"
1 20 CYS 0.047 0.027 15 0 "[ . 1 . 2]"
1 25 LYS 0.047 0.027 15 0 "[ . 1 . 2]"
1 27 LEU 0.005 0.005 16 0 "[ . 1 . 2]"
1 29 LEU 0.604 0.105 8 0 "[ . 1 . 2]"
1 31 ALA 0.330 0.047 8 0 "[ . 1 . 2]"
1 32 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 VAL 0.837 0.102 16 0 "[ . 1 . 2]"
1 34 ASP 2.407 0.187 18 0 "[ . 1 . 2]"
1 35 HIS 0.879 0.061 19 0 "[ . 1 . 2]"
1 36 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLU 0.837 0.102 16 0 "[ . 1 . 2]"
1 38 ASN 2.407 0.187 18 0 "[ . 1 . 2]"
1 39 HIS 0.549 0.061 19 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 31 ALA O 1 35 HIS H 1.700 . 2.000 1.994 1.857 2.047 0.047 8 0 "[ . 1 . 2]" 2
2 1 31 ALA O 1 35 HIS N 2.700 2.200 3.000 2.961 2.821 3.018 0.018 10 0 "[ . 1 . 2]" 2
3 1 32 ILE O 1 36 LEU H 1.700 . 2.000 1.820 1.688 1.966 . 0 0 "[ . 1 . 2]" 2
4 1 32 ILE O 1 36 LEU N 2.700 2.200 3.000 2.778 2.659 2.946 . 0 0 "[ . 1 . 2]" 2
5 1 33 VAL O 1 37 GLU H 1.700 . 2.000 2.032 1.879 2.102 0.102 16 0 "[ . 1 . 2]" 2
6 1 33 VAL O 1 37 GLU N 2.700 2.200 3.000 2.915 2.796 2.974 . 0 0 "[ . 1 . 2]" 2
7 1 34 ASP O 1 38 ASN H 1.700 . 2.000 2.119 2.082 2.187 0.187 18 0 "[ . 1 . 2]" 2
8 1 34 ASP O 1 38 ASN N 2.700 2.200 3.000 2.887 2.796 3.016 0.016 20 0 "[ . 1 . 2]" 2
9 1 35 HIS O 1 39 HIS H 1.700 . 2.000 2.013 1.832 2.061 0.061 19 0 "[ . 1 . 2]" 2
10 1 35 HIS O 1 39 HIS N 2.700 2.200 3.000 2.709 2.650 2.743 . 0 0 "[ . 1 . 2]" 2
11 1 16 GLN O 1 29 LEU H 1.700 . 2.000 2.018 1.925 2.105 0.105 8 0 "[ . 1 . 2]" 2
12 1 16 GLN O 1 29 LEU N 2.700 2.200 3.000 2.938 2.842 3.007 0.007 8 0 "[ . 1 . 2]" 2
13 1 18 ARG O 1 27 LEU H 1.700 . 2.000 1.804 1.662 1.987 . 0 0 "[ . 1 . 2]" 2
14 1 18 ARG O 1 27 LEU N 2.700 2.200 3.000 2.768 2.638 2.926 . 0 0 "[ . 1 . 2]" 2
15 1 18 ARG H 1 27 LEU O 1.700 . 2.000 1.852 1.727 2.005 0.005 16 0 "[ . 1 . 2]" 2
16 1 18 ARG N 1 27 LEU O 2.700 2.200 3.000 2.796 2.709 2.918 . 0 0 "[ . 1 . 2]" 2
17 1 20 CYS H 1 25 LYS O 1.700 . 2.000 1.869 1.737 2.027 0.027 15 0 "[ . 1 . 2]" 2
18 1 20 CYS N 1 25 LYS O 2.700 2.200 3.000 2.826 2.708 2.998 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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