NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594109 |
2mwj   |
25331 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwj
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 332
_Distance_constraint_stats_list.Viol_count 481
_Distance_constraint_stats_list.Viol_total 1048.119
_Distance_constraint_stats_list.Viol_max 0.972
_Distance_constraint_stats_list.Viol_rms 0.1028
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0316
_Distance_constraint_stats_list.Viol_average_violations_only 0.2179
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 THR 6.851 0.742 8 3 "[ -. *+ 1]"
1 2 GLN 14.357 0.748 9 5 "[ -* . *+*]"
1 3 SER 4.582 0.445 9 0 "[ . 1]"
1 4 HIS 2.803 0.505 2 1 "[ + . 1]"
1 5 TYR 5.979 0.505 2 1 "[ + . 1]"
1 6 GLY 3.708 0.691 5 2 "[ +- 1]"
1 7 GLN 6.775 0.403 10 0 "[ . 1]"
1 8 CYS 1.253 0.537 8 1 "[ . + 1]"
1 9 GLY 8.239 0.417 9 0 "[ . 1]"
1 10 GLY 13.088 0.972 1 8 "[+*-**** *]"
1 11 ILE 10.010 0.558 7 3 "[ * . + -]"
1 12 GLY 3.931 0.449 6 0 "[ . 1]"
1 13 TYR 13.257 0.748 9 8 "[ ** *-**+*]"
1 14 SER 0.000 0.000 . 0 "[ . 1]"
1 15 GLY 1.382 0.404 8 0 "[ . 1]"
1 16 PRO 5.008 0.619 8 2 "[ . -+ 1]"
1 17 THR 2.990 0.335 5 0 "[ . 1]"
1 18 VAL 6.807 0.539 4 1 "[ +. 1]"
1 19 CYS 0.879 0.147 3 0 "[ . 1]"
1 20 ALA 4.529 0.742 8 2 "[ . -+ 1]"
1 21 SER 2.043 0.602 7 2 "[ . +- 1]"
1 22 GLY 0.908 0.285 7 0 "[ . 1]"
1 23 THR 2.790 0.602 7 2 "[ . +- 1]"
1 24 THR 0.216 0.091 5 0 "[ . 1]"
1 25 CYS 5.950 0.886 10 1 "[ . +]"
1 26 GLN 6.918 0.886 10 1 "[ . +]"
1 27 VAL 0.000 0.000 . 0 "[ . 1]"
1 28 LEU 9.488 0.749 10 7 "[*-*** * +]"
1 29 ASN 6.085 0.749 10 7 "[*-*** * +]"
1 30 PRO 2.097 0.196 9 0 "[ . 1]"
1 31 TYR 5.576 0.558 7 3 "[ * . + -]"
1 32 TYR 10.693 0.573 10 2 "[ - . +]"
1 33 SER 7.939 0.972 1 8 "[+**-*** *]"
1 34 GLN 10.551 0.538 5 1 "[ + 1]"
1 35 CYS 1.576 0.251 2 0 "[ . 1]"
1 36 LEU 5.973 0.486 4 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 2 GLN QE 1 13 TYR HH 2.800 . 3.100 2.027 1.858 2.331 . 0 0 "[ . 1]" 1
2 1 11 ILE HA 1 12 GLY H 2.800 . 3.100 3.469 3.304 3.549 0.449 6 0 "[ . 1]" 1
3 1 25 CYS HA 1 26 GLN H 2.800 . 3.100 2.205 2.139 2.340 . 0 0 "[ . 1]" 1
4 1 26 GLN HA 1 27 VAL H 2.800 . 3.100 2.168 2.090 2.319 . 0 0 "[ . 1]" 1
5 1 27 VAL HA 1 28 LEU H 2.800 . 3.100 2.192 2.119 2.237 . 0 0 "[ . 1]" 1
6 1 32 TYR HA 1 33 SER H 2.800 . 3.100 2.277 2.241 2.314 . 0 0 "[ . 1]" 1
7 1 16 PRO HA 1 17 THR H 2.800 . 3.100 2.288 2.203 2.516 . 0 0 "[ . 1]" 1
8 1 21 SER HA 1 22 GLY H 2.800 . 3.100 3.189 3.083 3.385 0.285 7 0 "[ . 1]" 1
9 1 20 ALA HA 1 21 SER H 2.800 . 3.100 2.428 2.289 2.499 . 0 0 "[ . 1]" 1
10 1 18 VAL HA 1 19 CYS H 2.800 . 3.100 2.423 2.223 2.923 . 0 0 "[ . 1]" 1
11 1 9 GLY HA2 1 10 GLY H 2.800 . 3.200 2.409 2.251 2.627 . 0 0 "[ . 1]" 1
12 1 13 TYR HA 1 14 SER H 2.800 . 3.100 2.164 2.126 2.198 . 0 0 "[ . 1]" 1
13 1 35 CYS HA 1 36 LEU H 2.800 . 3.100 2.234 2.156 2.285 . 0 0 "[ . 1]" 1
14 1 4 HIS HA 1 5 TYR H 2.800 . 3.100 2.225 2.152 2.355 . 0 0 "[ . 1]" 1
15 1 24 THR HA 1 25 CYS H 2.800 . 3.100 2.467 2.335 2.715 . 0 0 "[ . 1]" 1
16 1 7 GLN HA 1 8 CYS H 2.800 . 3.100 2.297 2.255 2.348 . 0 0 "[ . 1]" 1
17 1 23 THR HA 1 24 THR H 2.800 . 3.100 2.240 2.138 2.326 . 0 0 "[ . 1]" 1
18 1 11 ILE H 1 31 TYR HA 2.800 . 3.100 2.739 2.448 3.238 0.138 7 0 "[ . 1]" 1
19 1 33 SER HA 1 34 GLN H 2.800 . 3.100 2.291 2.220 2.364 . 0 0 "[ . 1]" 1
20 1 31 TYR H 1 32 TYR H 2.800 . 3.100 2.092 1.933 2.494 . 0 0 "[ . 1]" 1
21 1 29 ASN QB 1 30 PRO HD2 2.800 . 3.100 2.303 2.149 2.451 . 0 0 "[ . 1]" 1
22 1 3 SER HA 1 4 HIS H 2.800 . 3.100 2.618 2.533 2.713 . 0 0 "[ . 1]" 1
23 1 17 THR H 1 18 VAL H 2.800 . 3.100 3.013 2.159 3.356 0.256 5 0 "[ . 1]" 1
24 1 2 GLN HA 1 3 SER H 2.800 . 3.100 3.238 2.499 3.545 0.445 9 0 "[ . 1]" 1
25 1 23 THR HB 1 24 THR H 2.800 . 3.100 2.685 2.494 2.935 . 0 0 "[ . 1]" 1
26 1 8 CYS H 1 9 GLY H 2.800 . 3.200 1.946 1.846 2.155 . 0 0 "[ . 1]" 1
27 1 29 ASN QB 1 30 PRO HD3 3.100 . 3.500 2.729 2.445 3.262 . 0 0 "[ . 1]" 1
28 1 10 GLY HA2 1 11 ILE H 2.300 . 2.500 2.378 2.274 2.539 0.039 3 0 "[ . 1]" 1
29 1 4 HIS HD2 1 5 TYR H 3.100 . 3.500 1.990 1.965 2.036 . 0 0 "[ . 1]" 1
30 1 9 GLY HA3 1 10 GLY H 2.800 . 3.200 3.573 3.482 3.617 0.417 9 0 "[ . 1]" 1
31 1 28 LEU H 1 33 SER HA 3.100 . 3.500 2.249 2.080 2.682 . 0 0 "[ . 1]" 1
32 1 7 GLN HG2 1 9 GLY H 3.100 . 3.500 2.722 2.559 3.072 . 0 0 "[ . 1]" 1
33 1 5 TYR HD1 1 36 LEU MD1 3.600 . 4.000 2.569 2.294 2.957 . 0 0 "[ . 1]" 1
34 1 2 GLN QE 1 13 TYR HE1 3.100 . 3.500 3.850 2.534 4.248 0.748 9 4 "[ -* . *+1]" 1
35 1 4 HIS HD2 1 36 LEU HA 3.100 . 3.500 2.149 2.036 2.323 . 0 0 "[ . 1]" 1
36 1 7 GLN HG3 1 9 GLY H 3.100 . 3.500 2.943 2.610 3.496 . 0 0 "[ . 1]" 1
37 1 22 GLY H 1 23 THR H 3.100 . 3.500 2.324 1.985 3.409 . 0 0 "[ . 1]" 1
38 1 5 TYR H 1 35 CYS HB2 3.100 . 3.500 2.777 2.542 2.979 . 0 0 "[ . 1]" 1
39 1 29 ASN HA 1 30 PRO HD3 3.100 . 3.500 2.200 2.113 2.431 . 0 0 "[ . 1]" 1
40 1 2 GLN QG 1 13 TYR HH 3.100 . 3.500 3.544 3.350 3.747 0.247 4 0 "[ . 1]" 1
41 1 24 THR HB 1 25 CYS H 3.500 . 3.900 3.684 3.289 3.991 0.091 5 0 "[ . 1]" 1
42 1 7 GLN HE22 1 13 TYR QB 3.500 . 3.900 2.853 2.667 2.986 . 0 0 "[ . 1]" 1
43 1 5 TYR HE1 1 36 LEU MD1 3.600 . 4.000 2.754 2.276 3.156 . 0 0 "[ . 1]" 1
44 1 2 GLN QG 1 3 SER H 3.100 . 3.500 1.918 1.648 2.029 0.152 5 0 "[ . 1]" 1
45 1 32 TYR HE2 1 34 GLN HB2 3.100 . 3.500 3.624 3.109 3.828 0.328 8 0 "[ . 1]" 1
46 1 3 SER HB2 1 4 HIS H 3.100 . 3.500 2.533 2.416 2.648 . 0 0 "[ . 1]" 1
47 1 1 THR MG 1 19 CYS HB3 4.700 . 5.500 4.855 4.196 5.039 . 0 0 "[ . 1]" 1
48 1 32 TYR HE2 1 34 GLN HG2 3.500 . 3.900 4.008 3.632 4.131 0.231 10 0 "[ . 1]" 1
49 1 11 ILE HB 1 31 TYR QD 3.100 . 3.500 2.782 2.215 4.058 0.558 7 3 "[ * . + -]" 1
50 1 7 GLN HE21 1 13 TYR QB 3.500 . 3.900 2.699 2.134 2.915 . 0 0 "[ . 1]" 1
51 1 24 THR H 1 36 LEU H 3.100 . 3.500 2.511 2.319 2.613 . 0 0 "[ . 1]" 1
52 1 19 CYS HB3 1 35 CYS QB 3.100 . 3.500 2.230 1.957 2.513 . 0 0 "[ . 1]" 1
53 1 3 SER HA 1 20 ALA MB . . 3.500 2.300 2.061 2.598 . 0 0 "[ . 1]" 1
54 1 12 GLY H 1 13 TYR H 3.100 . 3.500 3.215 2.499 3.576 0.076 6 0 "[ . 1]" 1
55 1 20 ALA MB 1 21 SER H 3.600 . 4.000 2.780 2.577 3.404 . 0 0 "[ . 1]" 1
56 1 14 SER H 1 15 GLY H 3.100 . 3.500 2.863 1.907 3.475 . 0 0 "[ . 1]" 1
57 1 28 LEU HG 1 32 TYR HD2 3.500 . 3.900 2.656 2.159 4.157 0.257 9 0 "[ . 1]" 1
58 1 28 LEU HB3 1 32 TYR HD2 3.100 . 3.500 2.523 2.175 3.576 0.076 8 0 "[ . 1]" 1
59 1 27 VAL HA 1 33 SER HA 3.100 . 3.500 2.483 2.306 2.749 . 0 0 "[ . 1]" 1
60 1 18 VAL MG1 1 19 CYS H 4.000 . 4.400 2.126 1.750 2.451 0.050 8 0 "[ . 1]" 1
61 1 6 GLY H 1 35 CYS QB 3.100 . 3.500 2.316 2.074 2.712 . 0 0 "[ . 1]" 1
62 1 9 GLY HA2 1 33 SER QB 3.500 . 3.900 3.710 3.661 3.820 . 0 0 "[ . 1]" 1
63 1 11 ILE MG 1 12 GLY H 3.600 . 4.000 3.280 3.101 3.636 . 0 0 "[ . 1]" 1
64 1 31 TYR HB2 1 32 TYR H 3.500 . 3.900 3.917 3.844 3.980 0.080 2 0 "[ . 1]" 1
65 1 23 THR HB 1 36 LEU H 3.500 . 3.900 2.741 2.511 3.083 . 0 0 "[ . 1]" 1
66 1 33 SER QB 1 34 GLN H 3.500 . 3.900 2.855 2.815 2.998 . 0 0 "[ . 1]" 1
67 1 4 HIS HD2 1 23 THR MG 4.000 . 4.400 2.356 2.130 2.555 . 0 0 "[ . 1]" 1
68 1 27 VAL MG1 1 29 ASN H 4.000 . 4.400 3.040 2.577 3.299 . 0 0 "[ . 1]" 1
69 1 28 LEU MD2 1 32 TYR HD2 3.100 . 3.500 2.698 2.097 3.132 . 0 0 "[ . 1]" 1
70 1 2 GLN QE 1 15 GLY HA3 3.500 . 3.900 3.721 3.108 4.304 0.404 8 0 "[ . 1]" 1
71 1 5 TYR HA 1 34 GLN HE21 3.500 . 3.900 2.296 2.023 2.742 . 0 0 "[ . 1]" 1
72 1 11 ILE MG 1 31 TYR QE 4.000 . 4.400 2.862 2.709 3.032 . 0 0 "[ . 1]" 1
73 1 8 CYS HB2 1 17 THR HA 3.100 . 3.500 3.442 2.498 3.804 0.304 2 0 "[ . 1]" 1
74 1 7 GLN HA 1 9 GLY H 3.100 . 3.500 3.806 3.738 3.903 0.403 10 0 "[ . 1]" 1
75 1 12 GLY HA3 1 13 TYR H 3.500 . 3.900 3.583 3.474 3.639 . 0 0 "[ . 1]" 1
76 1 5 TYR H 1 6 GLY H 3.500 . 3.900 2.551 2.517 2.604 . 0 0 "[ . 1]" 1
77 1 26 GLN H 1 34 GLN H 3.500 . 3.900 3.504 3.352 3.653 . 0 0 "[ . 1]" 1
78 1 7 GLN HG3 1 8 CYS H 3.500 . 3.900 2.892 2.621 3.485 . 0 0 "[ . 1]" 1
79 1 11 ILE HB 1 31 TYR QE 3.500 . 3.900 3.940 3.803 4.029 0.129 10 0 "[ . 1]" 1
80 1 28 LEU HG 1 29 ASN H 3.500 . 3.900 4.457 4.370 4.649 0.749 10 7 "[*-*** * +]" 1
81 1 4 HIS HD2 1 36 LEU MD1 4.000 . 4.400 3.408 3.196 3.630 . 0 0 "[ . 1]" 1
82 1 3 SER HB3 1 4 HIS H 3.500 . 3.900 2.540 2.362 2.728 . 0 0 "[ . 1]" 1
83 1 29 ASN H 1 32 TYR H 3.500 . 3.900 2.914 2.774 3.264 . 0 0 "[ . 1]" 1
84 1 4 HIS HA 1 23 THR MG 4.000 . 4.400 2.063 1.996 2.271 . 0 0 "[ . 1]" 1
85 1 28 LEU MD2 1 32 TYR HE2 3.100 . 3.500 2.396 2.266 2.680 . 0 0 "[ . 1]" 1
86 1 26 GLN H 1 35 CYS HA 3.100 . 3.500 3.331 2.939 3.508 0.008 3 0 "[ . 1]" 1
87 1 7 GLN HE21 1 9 GLY H 3.500 . 3.900 3.902 3.591 4.009 0.109 8 0 "[ . 1]" 1
88 1 21 SER HA 1 23 THR H 3.500 . 3.900 3.935 3.652 4.502 0.602 7 2 "[ . +- 1]" 1
89 1 2 GLN QE 1 16 PRO QG 3.500 . 3.900 2.221 1.905 2.972 . 0 0 "[ . 1]" 1
90 1 5 TYR HB3 1 34 GLN HE21 3.500 . 3.900 2.605 2.444 2.735 . 0 0 "[ . 1]" 1
91 1 4 HIS HD2 1 5 TYR HA 3.500 . 3.900 3.453 3.269 3.669 . 0 0 "[ . 1]" 1
92 1 7 GLN HE21 1 32 TYR HA 3.100 . 3.500 2.696 2.494 3.119 . 0 0 "[ . 1]" 1
93 1 12 GLY HA2 1 13 TYR H 3.500 . 3.900 2.720 2.525 3.049 . 0 0 "[ . 1]" 1
94 1 10 GLY H 1 33 SER QB 3.500 . 3.900 4.558 4.178 4.872 0.972 1 8 "[+**-*** *]" 1
95 1 11 ILE MD 1 31 TYR QE 4.000 . 4.400 3.382 3.129 3.559 . 0 0 "[ . 1]" 1
96 1 4 HIS H 1 20 ALA MB 4.000 . 4.400 3.403 3.224 3.553 . 0 0 "[ . 1]" 1
97 1 24 THR MG 1 25 CYS H 4.000 . 4.400 2.880 1.933 3.897 . 0 0 "[ . 1]" 1
98 1 2 GLN H 1 19 CYS HA 3.100 . 3.500 2.722 2.035 3.103 . 0 0 "[ . 1]" 1
99 1 26 GLN HE22 1 36 LEU HB2 3.500 . 3.900 3.295 2.529 3.834 . 0 0 "[ . 1]" 1
100 1 30 PRO HD2 1 31 TYR H 3.500 . 3.900 3.102 2.963 3.248 . 0 0 "[ . 1]" 1
101 1 1 THR MG 1 2 GLN H 4.000 . 4.400 3.161 1.791 3.665 0.009 8 0 "[ . 1]" 1
102 1 7 GLN HB3 1 32 TYR HE1 3.500 . 3.900 3.931 3.856 3.987 0.087 8 0 "[ . 1]" 1
103 1 8 CYS HA 1 17 THR HA 3.500 . 3.900 3.301 2.705 3.786 . 0 0 "[ . 1]" 1
104 1 21 SER QB 1 22 GLY H 3.500 . 3.900 3.189 1.888 3.576 . 0 0 "[ . 1]" 1
105 1 22 GLY HA3 1 23 THR H 3.500 . 3.900 3.491 3.408 3.594 . 0 0 "[ . 1]" 1
106 1 7 GLN HG2 1 8 CYS H 3.500 . 3.900 3.012 2.794 3.303 . 0 0 "[ . 1]" 1
107 1 22 GLY HA2 1 23 THR H 3.500 . 3.900 3.168 2.765 3.292 . 0 0 "[ . 1]" 1
108 1 7 GLN HE22 1 32 TYR HA 3.100 . 3.500 3.714 2.950 3.902 0.402 2 0 "[ . 1]" 1
109 1 13 TYR QB 1 14 SER H 4.200 . 5.000 3.855 3.730 3.969 . 0 0 "[ . 1]" 1
110 1 27 VAL MG2 1 28 LEU H 4.000 . 4.400 3.879 3.816 3.953 . 0 0 "[ . 1]" 1
111 1 35 CYS QB 1 36 LEU H 3.500 . 3.900 3.165 2.599 3.507 . 0 0 "[ . 1]" 1
112 1 29 ASN HD22 1 32 TYR HB3 3.500 . 3.900 3.274 2.431 4.031 0.131 10 0 "[ . 1]" 1
113 1 11 ILE MG 1 31 TYR QD 4.000 . 4.400 2.631 2.152 3.116 . 0 0 "[ . 1]" 1
114 1 1 THR HB 1 2 GLN H 2.800 . 3.100 2.398 2.233 2.552 . 0 0 "[ . 1]" 1
115 1 27 VAL MG1 1 28 LEU H 4.000 . 4.400 2.249 2.143 2.357 . 0 0 "[ . 1]" 1
116 1 30 PRO HD3 1 31 TYR H 3.500 . 3.900 4.039 3.957 4.096 0.196 9 0 "[ . 1]" 1
117 1 8 CYS HA 1 9 GLY H 3.500 . 3.900 3.419 3.298 3.479 . 0 0 "[ . 1]" 1
118 1 2 GLN QE 1 8 CYS HA 3.500 . 3.900 3.599 1.972 3.873 . 0 0 "[ . 1]" 1
119 1 28 LEU HA 1 29 ASN H 3.500 . 3.900 3.559 3.524 3.623 . 0 0 "[ . 1]" 1
120 1 5 TYR HB3 1 34 GLN HE22 3.500 . 3.900 2.613 1.927 2.872 . 0 0 "[ . 1]" 1
121 1 16 PRO HA 1 18 VAL H 3.500 . 3.900 4.034 3.760 4.184 0.284 3 0 "[ . 1]" 1
122 1 23 THR MG 1 24 THR H 4.000 . 4.400 3.833 3.723 3.951 . 0 0 "[ . 1]" 1
123 1 16 PRO HB3 1 17 THR H 3.500 . 3.900 3.743 3.099 4.235 0.335 5 0 "[ . 1]" 1
124 1 7 GLN HA 1 32 TYR HE1 3.500 . 3.900 3.710 3.343 4.092 0.192 3 0 "[ . 1]" 1
125 1 4 HIS HE1 1 5 TYR HE2 3.100 . 3.500 3.709 3.123 4.005 0.505 2 1 "[ + . 1]" 1
126 1 28 LEU H 1 34 GLN H 3.500 . 3.900 4.051 3.903 4.278 0.378 10 0 "[ . 1]" 1
127 1 28 LEU HG 1 32 TYR HE2 4.200 . 5.000 3.183 2.428 4.928 . 0 0 "[ . 1]" 1
128 1 28 LEU MD1 1 32 TYR HD2 4.000 . 4.400 3.673 2.881 4.109 . 0 0 "[ . 1]" 1
129 1 5 TYR HD1 1 34 GLN HE21 3.500 . 3.900 3.188 2.688 3.832 . 0 0 "[ . 1]" 1
130 1 7 GLN HG3 1 32 TYR HE1 3.500 . 3.900 2.841 2.687 3.496 . 0 0 "[ . 1]" 1
131 1 25 CYS H 1 26 GLN H 3.500 . 3.900 4.299 4.193 4.414 0.514 10 1 "[ . +]" 1
132 1 29 ASN QB 1 31 TYR H 3.500 . 3.900 2.358 2.140 2.501 . 0 0 "[ . 1]" 1
133 1 16 PRO HB2 1 17 THR H 3.500 . 3.900 3.825 2.774 4.039 0.139 5 0 "[ . 1]" 1
134 1 11 ILE MD 1 31 TYR QD 4.000 . 4.400 3.236 2.046 3.944 . 0 0 "[ . 1]" 1
135 1 31 TYR HA 1 32 TYR H 3.500 . 3.900 3.320 3.282 3.362 . 0 0 "[ . 1]" 1
136 1 14 SER HA 1 15 GLY H 3.100 . 3.500 2.774 2.395 3.423 . 0 0 "[ . 1]" 1
137 1 30 PRO HA 1 32 TYR H 3.500 . 3.900 3.952 3.792 4.031 0.131 7 0 "[ . 1]" 1
138 1 27 VAL HA 1 34 GLN H 3.500 . 3.900 3.590 3.389 3.751 . 0 0 "[ . 1]" 1
139 1 1 THR HB 1 18 VAL H 4.200 . 5.000 5.366 5.258 5.539 0.539 4 1 "[ +. 1]" 1
140 1 5 TYR HB2 1 34 GLN HE21 3.500 . 3.900 4.058 3.855 4.141 0.241 4 0 "[ . 1]" 1
141 1 17 THR HA 1 18 VAL H 3.500 . 3.900 2.956 2.746 3.243 . 0 0 "[ . 1]" 1
142 1 2 GLN QE 1 16 PRO HD2 3.500 . 3.900 3.200 2.398 3.866 . 0 0 "[ . 1]" 1
143 1 24 THR H 1 25 CYS H 4.200 . 5.000 4.636 4.470 4.703 . 0 0 "[ . 1]" 1
144 1 5 TYR H 1 35 CYS H 4.200 . 5.000 3.638 3.553 3.761 . 0 0 "[ . 1]" 1
145 1 7 GLN HB3 1 9 GLY H 4.200 . 5.000 4.837 4.621 5.013 0.013 3 0 "[ . 1]" 1
146 1 28 LEU MD1 1 32 TYR HE2 4.200 . 5.000 3.824 2.315 4.426 . 0 0 "[ . 1]" 1
147 1 4 HIS H 1 5 TYR H 4.200 . 5.000 4.543 4.494 4.625 . 0 0 "[ . 1]" 1
148 1 4 HIS HE1 1 23 THR MG 4.700 . 5.500 4.083 3.735 4.406 . 0 0 "[ . 1]" 1
149 1 17 THR MG 1 18 VAL H 4.200 . 5.000 4.249 4.153 4.343 . 0 0 "[ . 1]" 1
150 1 5 TYR H 1 36 LEU HA 4.200 . 5.000 3.374 3.273 3.536 . 0 0 "[ . 1]" 1
151 1 24 THR H 1 35 CYS HA 4.200 . 5.000 4.320 3.990 4.561 . 0 0 "[ . 1]" 1
152 1 2 GLN QE 1 17 THR HA 4.200 . 5.000 4.381 4.060 5.290 0.290 5 0 "[ . 1]" 1
153 1 2 GLN QE 1 15 GLY H 4.200 . 5.000 5.036 4.813 5.157 0.157 9 0 "[ . 1]" 1
154 1 23 THR HB 1 35 CYS QB 3.500 . 3.900 2.587 2.240 2.976 . 0 0 "[ . 1]" 1
155 1 34 GLN HG2 1 35 CYS H 3.500 . 3.900 3.769 2.599 4.151 0.251 2 0 "[ . 1]" 1
156 1 34 GLN HG3 1 35 CYS H 3.500 . 3.900 3.057 2.692 4.082 0.182 3 0 "[ . 1]" 1
157 1 8 CYS H 1 33 SER QB 3.500 . 3.900 3.202 3.082 3.299 . 0 0 "[ . 1]" 1
158 1 25 CYS HA 1 36 LEU H 3.500 . 3.900 3.956 3.728 4.193 0.293 5 0 "[ . 1]" 1
159 1 5 TYR HA 1 35 CYS QB 4.200 . 5.000 3.588 3.388 3.907 . 0 0 "[ . 1]" 1
160 1 26 GLN HB3 1 27 VAL H 3.500 . 3.900 3.070 2.425 3.487 . 0 0 "[ . 1]" 1
161 1 2 GLN QG 1 6 GLY H 3.500 . 3.900 3.694 3.118 4.069 0.169 8 0 "[ . 1]" 1
162 1 13 TYR HD1 1 14 SER H 3.500 . 3.900 3.111 2.687 3.842 . 0 0 "[ . 1]" 1
163 1 2 GLN HB3 1 3 SER H 3.500 . 3.900 3.378 3.243 3.454 . 0 0 "[ . 1]" 1
164 1 2 GLN QE 1 16 PRO HB2 4.200 . 5.000 2.604 2.050 4.724 . 0 0 "[ . 1]" 1
165 1 28 LEU HG 1 34 GLN H 4.200 . 5.000 5.143 4.742 5.340 0.340 9 0 "[ . 1]" 1
166 1 9 GLY H 1 10 GLY H 4.200 . 5.000 3.365 2.778 4.027 . 0 0 "[ . 1]" 1
167 1 25 CYS HA 1 34 GLN H 4.200 . 5.000 4.810 4.556 4.980 . 0 0 "[ . 1]" 1
168 1 3 SER H 1 6 GLY QA 3.500 . 3.900 3.345 3.068 3.574 . 0 0 "[ . 1]" 1
169 1 2 GLN H 1 16 PRO HB2 4.200 . 5.000 3.823 3.291 4.173 . 0 0 "[ . 1]" 1
170 1 13 TYR HH 1 16 PRO HB2 4.200 . 4.600 4.540 4.162 5.219 0.619 8 2 "[ . -+ 1]" 1
171 1 2 GLN HB3 1 13 TYR HH 4.200 . 4.600 4.164 2.886 5.285 0.685 10 1 "[ . +]" 1
172 1 25 CYS HB2 1 26 GLN H 4.200 . 5.000 4.536 4.338 4.729 . 0 0 "[ . 1]" 1
173 1 2 GLN HB2 1 3 SER H 3.500 . 3.900 2.458 1.897 4.109 0.209 1 0 "[ . 1]" 1
174 1 2 GLN HB2 1 13 TYR HH 4.200 . 5.000 4.581 3.170 5.190 0.190 4 0 "[ . 1]" 1
175 1 5 TYR H 1 23 THR MG 4.000 . 4.400 3.371 3.175 3.622 . 0 0 "[ . 1]" 1
176 1 23 THR HA 1 36 LEU H 3.500 . 3.900 4.066 3.925 4.169 0.269 9 0 "[ . 1]" 1
177 1 5 TYR H 1 36 LEU MD1 4.000 . 4.400 3.644 3.473 3.805 . 0 0 "[ . 1]" 1
178 1 25 CYS H 1 26 GLN HG2 4.200 . 5.000 4.938 4.636 5.886 0.886 10 1 "[ . +]" 1
179 1 4 HIS HB2 1 5 TYR H 4.200 . 5.000 4.396 4.373 4.423 . 0 0 "[ . 1]" 1
180 1 6 GLY QA 1 13 TYR HH 4.200 . 4.600 4.940 4.463 5.291 0.691 5 2 "[ +- 1]" 1
181 1 11 ILE H 1 31 TYR QD 4.200 . 4.600 3.846 3.647 4.034 . 0 0 "[ . 1]" 1
182 1 13 TYR HH 1 16 PRO QG 4.200 . 4.600 4.063 3.133 4.548 . 0 0 "[ . 1]" 1
183 1 4 HIS H 1 23 THR MG 4.700 . 5.500 3.584 3.233 4.056 . 0 0 "[ . 1]" 1
184 1 23 THR MG 1 36 LEU H 4.700 . 5.500 4.082 3.815 4.290 . 0 0 "[ . 1]" 1
185 1 9 GLY H 1 34 GLN HA 4.200 . 5.000 4.408 4.257 4.739 . 0 0 "[ . 1]" 1
186 1 28 LEU H 1 32 TYR H 4.200 . 5.000 4.283 4.105 4.592 . 0 0 "[ . 1]" 1
187 1 6 GLY H 1 35 CYS H 3.500 . 3.900 3.427 3.247 3.823 . 0 0 "[ . 1]" 1
188 1 29 ASN H 1 33 SER HA 3.500 . 3.900 3.917 3.836 4.082 0.182 10 0 "[ . 1]" 1
189 1 3 SER HB2 1 6 GLY QA 3.500 . 3.900 3.776 3.658 3.861 . 0 0 "[ . 1]" 1
190 1 7 GLN HA 1 35 CYS H 3.500 . 3.900 3.802 3.686 3.862 . 0 0 "[ . 1]" 1
191 1 32 TYR HA 1 33 SER QB 4.200 . 5.000 4.577 4.489 4.655 . 0 0 "[ . 1]" 1
192 1 15 GLY HA2 1 16 PRO HD2 2.800 . 3.100 2.640 2.479 2.800 . 0 0 "[ . 1]" 1
193 1 1 THR HB 1 20 ALA MB 4.000 . 4.400 3.869 3.802 4.052 . 0 0 "[ . 1]" 1
194 1 1 THR MG 1 20 ALA HA 4.000 . 4.400 3.548 3.290 4.040 . 0 0 "[ . 1]" 1
195 1 26 GLN HA 1 27 VAL MG2 4.000 . 4.400 3.519 3.450 3.622 . 0 0 "[ . 1]" 1
196 1 8 CYS HA 1 17 THR MG 4.700 . 5.500 4.364 4.127 4.658 . 0 0 "[ . 1]" 1
197 1 7 GLN HA 1 34 GLN HA 3.100 . 3.500 2.197 2.071 2.456 . 0 0 "[ . 1]" 1
198 1 9 GLY HA2 1 33 SER H 4.200 . 5.000 5.098 4.997 5.201 0.201 1 0 "[ . 1]" 1
199 1 7 GLN HA 1 33 SER H 4.200 . 5.000 4.313 4.146 4.424 . 0 0 "[ . 1]" 1
200 1 7 GLN HG3 1 33 SER H 3.100 . 3.500 2.696 2.479 2.776 . 0 0 "[ . 1]" 1
201 1 4 HIS HD2 1 36 LEU H 4.200 . 5.000 4.274 3.934 4.559 . 0 0 "[ . 1]" 1
202 1 2 GLN H 1 18 VAL H 4.200 . 5.000 4.645 3.848 5.235 0.235 4 0 "[ . 1]" 1
203 1 5 TYR H 1 34 GLN HE21 4.200 . 5.000 4.347 4.068 4.742 . 0 0 "[ . 1]" 1
204 1 23 THR H 1 24 THR H 4.200 . 5.000 4.415 4.309 4.530 . 0 0 "[ . 1]" 1
205 1 29 ASN H 1 32 TYR HB2 4.200 . 5.000 4.726 4.479 5.010 0.010 7 0 "[ . 1]" 1
206 1 31 TYR HB3 1 32 TYR H 4.200 . 5.000 4.411 4.258 4.483 . 0 0 "[ . 1]" 1
207 1 17 THR H 1 18 VAL MG2 4.000 . 4.400 3.336 3.056 3.671 . 0 0 "[ . 1]" 1
208 1 8 CYS HA 1 13 TYR HH 3.100 . 3.500 2.836 2.409 4.037 0.537 8 1 "[ . + 1]" 1
209 1 35 CYS QB 1 36 LEU HA 4.200 . 5.000 4.198 3.993 4.360 . 0 0 "[ . 1]" 1
210 1 9 GLY HA3 1 13 TYR HD2 4.200 . 5.000 4.711 4.226 5.023 0.023 8 0 "[ . 1]" 1
211 1 11 ILE HA 1 31 TYR QD 4.200 . 5.000 5.142 5.023 5.372 0.372 7 0 "[ . 1]" 1
212 1 4 HIS HA 1 6 GLY H 3.500 . 3.900 3.370 3.260 3.453 . 0 0 "[ . 1]" 1
213 1 3 SER HB2 1 6 GLY H 4.200 . 4.600 3.742 3.656 3.897 . 0 0 "[ . 1]" 1
214 1 7 GLN HB2 1 8 CYS H 4.200 . 4.600 4.261 4.109 4.517 . 0 0 "[ . 1]" 1
215 1 7 GLN HB3 1 8 CYS H 4.200 . 4.600 4.159 4.042 4.327 . 0 0 "[ . 1]" 1
216 1 9 GLY H 1 33 SER QB 2.800 . 3.100 2.314 2.094 2.507 . 0 0 "[ . 1]" 1
217 1 11 ILE H 1 31 TYR HB3 4.200 . 4.600 3.987 3.583 4.297 . 0 0 "[ . 1]" 1
218 1 7 GLN HG3 1 32 TYR HD1 3.500 . 3.900 3.363 3.014 3.845 . 0 0 "[ . 1]" 1
219 1 5 TYR HA 1 6 GLY H 3.100 . 3.500 3.095 3.036 3.159 . 0 0 "[ . 1]" 1
220 1 34 GLN HA 1 35 CYS H 2.800 . 3.100 2.433 2.396 2.490 . 0 0 "[ . 1]" 1
221 1 4 HIS HA 1 35 CYS QB 3.500 . 3.900 3.094 2.922 3.327 . 0 0 "[ . 1]" 1
222 1 3 SER HA 1 20 ALA H 3.500 . 3.900 3.957 3.675 4.130 0.230 10 0 "[ . 1]" 1
223 1 19 CYS HA 1 20 ALA H 2.300 . 2.500 2.379 2.254 2.549 0.049 4 0 "[ . 1]" 1
224 1 19 CYS HB3 1 20 ALA H 2.800 . 3.100 2.825 2.321 2.987 . 0 0 "[ . 1]" 1
225 1 19 CYS HB2 1 20 ALA H 3.500 . 3.900 3.948 3.724 4.047 0.147 3 0 "[ . 1]" 1
226 1 1 THR HA 1 20 ALA H 4.200 . 5.000 5.279 5.079 5.742 0.742 8 2 "[ . -+ 1]" 1
227 1 1 THR HB 1 20 ALA H 4.200 . 5.000 3.326 3.103 3.430 . 0 0 "[ . 1]" 1
228 1 4 HIS HB3 1 23 THR MG 4.000 . 4.400 3.647 3.561 3.698 . 0 0 "[ . 1]" 1
229 1 4 HIS HB2 1 23 THR MG 4.000 . 4.400 2.450 2.345 2.532 . 0 0 "[ . 1]" 1
230 1 10 GLY HA3 1 11 ILE H 2.800 . 3.200 2.812 2.591 2.941 . 0 0 "[ . 1]" 1
231 1 27 VAL HA 1 29 ASN H 4.200 . 5.000 4.444 3.947 4.676 . 0 0 "[ . 1]" 1
232 1 1 THR HA 1 2 GLN H 2.800 . 3.100 2.834 2.546 3.305 0.205 8 0 "[ . 1]" 1
233 1 29 ASN QB 1 31 TYR QD 4.200 . 5.000 3.984 3.667 4.241 . 0 0 "[ . 1]" 1
234 1 30 PRO HB2 1 31 TYR QD 4.200 . 5.000 2.760 2.325 3.809 . 0 0 "[ . 1]" 1
235 1 10 GLY HA2 1 32 TYR H 3.100 . 3.500 3.773 3.641 4.073 0.573 10 2 "[ - . +]" 1
236 1 1 THR HB 1 18 VAL MG1 4.200 . 5.000 4.120 4.022 4.278 . 0 0 "[ . 1]" 1
237 1 5 TYR H 1 5 TYR HA 2.800 . 3.100 2.105 2.085 2.143 . 0 0 "[ . 1]" 1
238 1 13 TYR HA 1 13 TYR HB2 2.800 . 3.100 2.552 2.468 2.616 . 0 0 "[ . 1]" 1
239 1 12 GLY H 1 12 GLY HA2 2.800 . 3.100 2.965 2.950 2.973 . 0 0 "[ . 1]" 1
240 1 7 GLN H 1 7 GLN HA 2.800 . 3.100 2.936 2.917 2.945 . 0 0 "[ . 1]" 1
241 1 9 GLY H 1 9 GLY HA2 2.800 . 3.100 2.923 2.897 2.969 . 0 0 "[ . 1]" 1
242 1 9 GLY H 1 9 GLY HA3 2.800 . 3.100 2.664 2.530 2.710 . 0 0 "[ . 1]" 1
243 1 25 CYS H 1 25 CYS HA 2.800 . 3.100 2.944 2.910 2.967 . 0 0 "[ . 1]" 1
244 1 24 THR H 1 24 THR HA 2.800 . 3.100 2.972 2.953 2.985 . 0 0 "[ . 1]" 1
245 1 36 LEU H 1 36 LEU HA 2.800 . 3.100 2.953 2.933 2.968 . 0 0 "[ . 1]" 1
246 1 35 CYS H 1 35 CYS HA 2.800 . 3.100 2.932 2.911 2.947 . 0 0 "[ . 1]" 1
247 1 33 SER H 1 33 SER HA 2.800 . 3.100 2.911 2.902 2.932 . 0 0 "[ . 1]" 1
248 1 24 THR H 1 24 THR HB 2.800 . 3.100 2.934 2.549 3.181 0.081 9 0 "[ . 1]" 1
249 1 13 TYR H 1 13 TYR HB2 2.800 . 3.100 3.142 2.972 3.228 0.128 9 0 "[ . 1]" 1
250 1 27 VAL H 1 27 VAL HB 2.800 . 3.100 2.476 2.414 2.540 . 0 0 "[ . 1]" 1
251 1 36 LEU HB2 1 36 LEU MD2 3.300 . 3.600 2.251 2.184 2.294 . 0 0 "[ . 1]" 1
252 1 31 TYR HB3 1 31 TYR QD 2.800 . 3.100 2.342 2.311 2.408 . 0 0 "[ . 1]" 1
253 1 5 TYR HB3 1 5 TYR QD 2.800 . 3.100 2.563 2.517 2.614 . 0 0 "[ . 1]" 1
254 1 5 TYR HB2 1 5 TYR QD 2.800 . 3.100 2.309 2.280 2.337 . 0 0 "[ . 1]" 1
255 1 13 TYR HB2 1 13 TYR QD 2.800 . 3.100 2.642 2.446 2.750 . 0 0 "[ . 1]" 1
256 1 35 CYS H 1 35 CYS QB 2.800 . 3.100 2.364 2.273 2.481 . 0 0 "[ . 1]" 1
257 1 32 TYR HB3 1 32 TYR QD 2.800 . 3.100 2.334 2.309 2.355 . 0 0 "[ . 1]" 1
258 1 33 SER H 1 33 SER QB 3.100 . 3.500 2.890 2.847 2.941 . 0 0 "[ . 1]" 1
259 1 21 SER H 1 21 SER QB 3.100 . 3.500 2.447 2.060 3.426 . 0 0 "[ . 1]" 1
260 1 4 HIS H 1 4 HIS HB2 3.100 . 3.500 2.536 2.451 2.707 . 0 0 "[ . 1]" 1
261 1 32 TYR HB2 1 32 TYR QD 3.100 . 3.500 2.495 2.465 2.518 . 0 0 "[ . 1]" 1
262 1 29 ASN QB 1 29 ASN HD21 3.100 . 3.500 2.244 2.175 2.669 . 0 0 "[ . 1]" 1
263 1 11 ILE H 1 11 ILE HG13 3.100 . 3.500 3.530 3.227 3.927 0.427 10 0 "[ . 1]" 1
264 1 19 CYS H 1 19 CYS HB2 3.100 . 3.500 2.277 2.106 2.764 . 0 0 "[ . 1]" 1
265 1 25 CYS H 1 25 CYS HB2 3.100 . 3.500 2.719 2.198 3.373 . 0 0 "[ . 1]" 1
266 1 27 VAL H 1 27 VAL MG1 3.600 . 4.000 3.782 3.753 3.802 . 0 0 "[ . 1]" 1
267 1 4 HIS H 1 4 HIS HB3 3.100 . 3.500 2.599 2.444 2.712 . 0 0 "[ . 1]" 1
268 1 7 GLN HE21 1 7 GLN HG3 3.100 . 3.500 2.437 2.308 3.018 . 0 0 "[ . 1]" 1
269 1 11 ILE H 1 11 ILE HB 3.100 . 3.500 2.589 2.121 3.511 0.011 3 0 "[ . 1]" 1
270 1 36 LEU H 1 36 LEU HB2 3.100 . 3.500 2.782 2.518 2.986 . 0 0 "[ . 1]" 1
271 1 25 CYS H 1 25 CYS HB3 3.100 . 3.500 2.845 2.459 3.586 0.086 5 0 "[ . 1]" 1
272 1 18 VAL H 1 18 VAL QG 3.600 . 4.000 2.848 2.685 2.999 . 0 0 "[ . 1]" 1
273 1 4 HIS HA 1 4 HIS HD2 3.100 . 3.500 2.455 2.386 2.560 . 0 0 "[ . 1]" 1
274 1 31 TYR H 1 31 TYR HB2 3.100 . 3.500 2.608 2.393 2.669 . 0 0 "[ . 1]" 1
275 1 2 GLN H 1 2 GLN HB2 3.100 . 3.500 3.410 2.288 3.817 0.317 4 0 "[ . 1]" 1
276 1 18 VAL H 1 18 VAL HB 3.100 . 3.500 2.980 2.801 3.103 . 0 0 "[ . 1]" 1
277 1 32 TYR HA 1 32 TYR QD 3.100 . 3.500 2.675 2.572 2.836 . 0 0 "[ . 1]" 1
278 1 26 GLN H 1 26 GLN HB2 3.100 . 3.500 2.854 2.765 3.111 . 0 0 "[ . 1]" 1
279 1 31 TYR HA 1 31 TYR QD 3.100 . 3.500 2.959 2.739 3.121 . 0 0 "[ . 1]" 1
280 1 2 GLN H 1 2 GLN HB3 3.100 . 3.500 3.117 2.497 3.555 0.055 6 0 "[ . 1]" 1
281 1 28 LEU H 1 28 LEU HG 4.200 . 5.000 4.503 3.978 4.769 . 0 0 "[ . 1]" 1
282 1 3 SER H 1 3 SER HB2 3.500 . 3.900 3.194 2.969 3.411 . 0 0 "[ . 1]" 1
283 1 7 GLN HE21 1 7 GLN HG2 3.500 . 3.900 2.772 2.321 2.928 . 0 0 "[ . 1]" 1
284 1 3 SER H 1 3 SER HB3 3.500 . 3.900 3.810 3.430 4.060 0.160 2 0 "[ . 1]" 1
285 1 34 GLN HE21 1 34 GLN HG3 3.500 . 3.900 2.804 2.573 3.289 . 0 0 "[ . 1]" 1
286 1 17 THR H 1 17 THR MG 4.000 . 4.400 3.217 1.793 3.820 0.007 5 0 "[ . 1]" 1
287 1 34 GLN H 1 34 GLN HB3 3.500 . 3.900 2.992 2.882 3.289 . 0 0 "[ . 1]" 1
288 1 19 CYS H 1 19 CYS HB3 3.500 . 3.900 3.550 3.450 3.795 . 0 0 "[ . 1]" 1
289 1 27 VAL H 1 27 VAL MG2 4.000 . 4.400 2.298 2.002 2.828 . 0 0 "[ . 1]" 1
290 1 34 GLN H 1 34 GLN HB2 3.500 . 3.900 3.567 2.283 3.921 0.021 8 0 "[ . 1]" 1
291 1 32 TYR H 1 32 TYR HB2 3.500 . 3.900 3.518 3.471 3.592 . 0 0 "[ . 1]" 1
292 1 23 THR H 1 23 THR MG 4.000 . 4.400 3.189 3.035 3.323 . 0 0 "[ . 1]" 1
293 1 26 GLN HE21 1 26 GLN HG3 3.500 . 3.900 2.487 2.204 3.424 . 0 0 "[ . 1]" 1
294 1 26 GLN H 1 26 GLN HB3 3.500 . 3.900 3.878 3.802 3.984 0.084 10 0 "[ . 1]" 1
295 1 31 TYR H 1 31 TYR HB3 3.500 . 3.900 3.754 3.649 3.812 . 0 0 "[ . 1]" 1
296 1 11 ILE H 1 11 ILE HG12 3.500 . 3.900 3.000 2.239 4.008 0.108 2 0 "[ . 1]" 1
297 1 13 TYR HA 1 13 TYR QD 3.500 . 3.900 2.157 2.023 2.492 . 0 0 "[ . 1]" 1
298 1 29 ASN H 1 29 ASN QB 3.500 . 3.900 2.980 2.627 3.256 . 0 0 "[ . 1]" 1
299 1 7 GLN HE22 1 7 GLN HG3 3.500 . 3.900 3.590 3.530 3.795 . 0 0 "[ . 1]" 1
300 1 24 THR H 1 24 THR MG 4.000 . 4.400 2.920 1.905 3.900 . 0 0 "[ . 1]" 1
301 1 5 TYR H 1 5 TYR HB2 3.500 . 3.900 3.783 3.760 3.817 . 0 0 "[ . 1]" 1
302 1 11 ILE H 1 11 ILE MG 4.000 . 4.400 3.110 1.738 3.714 0.062 10 0 "[ . 1]" 1
303 1 7 GLN HE22 1 7 GLN HG2 3.500 . 3.900 3.727 3.573 3.789 . 0 0 "[ . 1]" 1
304 1 34 GLN HE21 1 34 GLN HG2 3.500 . 3.900 3.365 2.207 3.668 . 0 0 "[ . 1]" 1
305 1 4 HIS HB3 1 4 HIS HD2 3.500 . 3.900 3.830 3.764 3.895 . 0 0 "[ . 1]" 1
306 1 11 ILE H 1 11 ILE MD 4.000 . 4.400 3.117 2.008 3.880 . 0 0 "[ . 1]" 1
307 1 14 SER H 1 14 SER HB2 3.500 . 3.900 3.059 2.554 3.862 . 0 0 "[ . 1]" 1
308 1 34 GLN HE22 1 34 GLN HG3 3.500 . 3.900 3.692 3.574 3.960 0.060 5 0 "[ . 1]" 1
309 1 4 HIS HB2 1 4 HIS HD2 3.500 . 3.900 3.754 3.659 3.835 . 0 0 "[ . 1]" 1
310 1 36 LEU H 1 36 LEU MD1 3.500 . 3.900 3.488 3.393 3.588 . 0 0 "[ . 1]" 1
311 1 36 LEU H 1 36 LEU MD2 3.500 . 3.900 2.234 2.117 2.341 . 0 0 "[ . 1]" 1
312 1 36 LEU H 1 36 LEU HG 3.500 . 3.900 4.256 4.188 4.386 0.486 4 0 "[ . 1]" 1
313 1 29 ASN HA 1 29 ASN HD21 4.200 . 5.000 4.497 3.014 4.757 . 0 0 "[ . 1]" 1
314 1 16 PRO HA 1 16 PRO HD2 3.500 . 3.900 3.995 3.963 4.080 0.180 5 0 "[ . 1]" 1
315 1 2 GLN HA 1 2 GLN HB2 2.800 . 3.100 2.643 2.508 2.737 . 0 0 "[ . 1]" 1
316 1 2 GLN H 1 2 GLN QG 4.200 . 5.000 2.425 1.822 4.050 . 0 0 "[ . 1]" 1
317 1 26 GLN HE22 1 26 GLN HG3 3.500 . 3.900 3.618 3.503 4.042 0.142 10 0 "[ . 1]" 1
318 1 26 GLN H 1 26 GLN HG3 3.500 . 3.900 3.019 2.562 4.704 0.804 10 1 "[ . +]" 1
319 1 26 GLN H 1 26 GLN HG2 3.500 . 3.900 3.886 3.588 4.239 0.339 4 0 "[ . 1]" 1
320 1 34 GLN H 1 34 GLN HG2 3.500 . 3.900 3.058 2.571 4.438 0.538 5 1 "[ + 1]" 1
321 1 7 GLN HA 1 7 GLN HG2 3.500 . 3.900 3.245 3.071 3.408 . 0 0 "[ . 1]" 1
322 1 17 THR H 1 17 THR HB 3.500 . 3.900 2.994 2.516 3.688 . 0 0 "[ . 1]" 1
323 1 13 TYR H 1 13 TYR QD 4.200 . 5.000 4.316 4.196 4.367 . 0 0 "[ . 1]" 1
324 1 31 TYR HA 1 31 TYR QE 4.200 . 5.000 4.468 4.382 4.554 . 0 0 "[ . 1]" 1
325 1 32 TYR H 1 32 TYR QD 4.200 . 5.000 4.486 4.450 4.510 . 0 0 "[ . 1]" 1
326 1 5 TYR H 1 5 TYR HB3 3.500 . 3.900 4.055 4.010 4.087 0.187 3 0 "[ . 1]" 1
327 1 8 CYS H 1 8 CYS HB3 3.500 . 3.900 2.950 2.372 3.287 . 0 0 "[ . 1]" 1
328 1 8 CYS H 1 8 CYS HB2 3.500 . 3.900 3.796 3.511 3.967 0.067 10 0 "[ . 1]" 1
329 1 11 ILE HA 1 11 ILE MD 3.500 . 3.900 2.798 2.238 3.705 . 0 0 "[ . 1]" 1
330 1 11 ILE HA 1 11 ILE HG12 3.100 . 3.500 2.994 2.501 3.664 0.164 7 0 "[ . 1]" 1
331 1 28 LEU HA 1 28 LEU MD1 3.500 . 3.900 2.307 2.054 2.872 . 0 0 "[ . 1]" 1
332 1 28 LEU HA 1 28 LEU MD2 3.500 . 3.900 2.987 2.528 3.607 . 0 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 20
_Distance_constraint_stats_list.Viol_count 26
_Distance_constraint_stats_list.Viol_total 41.172
_Distance_constraint_stats_list.Viol_max 0.572
_Distance_constraint_stats_list.Viol_rms 0.0657
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0206
_Distance_constraint_stats_list.Viol_average_violations_only 0.1584
_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 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 8 CYS 0.000 0.000 . 0 "[ . 1]"
1 9 GLY 3.231 0.277 3 0 "[ . 1]"
1 20 ALA 0.681 0.572 8 1 "[ . + 1]"
1 23 THR 0.681 0.572 8 1 "[ . + 1]"
1 24 THR 0.000 0.000 . 0 "[ . 1]"
1 26 GLN 0.000 0.000 . 0 "[ . 1]"
1 28 LEU 0.205 0.103 8 0 "[ . 1]"
1 29 ASN 0.000 0.000 . 0 "[ . 1]"
1 32 TYR 0.205 0.103 8 0 "[ . 1]"
1 33 SER 3.231 0.277 3 0 "[ . 1]"
1 34 GLN 0.000 0.000 . 0 "[ . 1]"
1 35 CYS 0.000 0.000 . 0 "[ . 1]"
1 36 LEU 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 24 THR O 1 36 LEU H 2.000 . 2.300 1.904 1.778 2.216 . 0 0 "[ . 1]" 2
2 1 24 THR O 1 36 LEU N 2.800 2.400 3.300 2.843 2.741 3.055 . 0 0 "[ . 1]" 2
3 1 26 GLN H 1 34 GLN O 2.000 . 2.300 2.041 1.810 2.234 . 0 0 "[ . 1]" 2
4 1 26 GLN N 1 34 GLN O 2.800 2.400 3.300 2.981 2.790 3.119 . 0 0 "[ . 1]" 2
5 1 26 GLN O 1 34 GLN H 2.000 . 2.300 2.105 1.944 2.227 . 0 0 "[ . 1]" 2
6 1 26 GLN O 1 34 GLN N 2.800 2.400 3.300 3.005 2.858 3.113 . 0 0 "[ . 1]" 2
7 1 28 LEU H 1 32 TYR O 2.000 . 2.300 2.108 1.949 2.403 0.103 8 0 "[ . 1]" 2
8 1 28 LEU N 1 32 TYR O 2.800 2.400 3.300 3.014 2.857 3.372 0.072 8 0 "[ . 1]" 2
9 1 29 ASN H 1 32 TYR O 2.000 . 2.300 1.977 1.884 2.237 . 0 0 "[ . 1]" 2
10 1 29 ASN N 1 32 TYR O 2.800 2.400 3.300 2.941 2.827 3.194 . 0 0 "[ . 1]" 2
11 1 6 GLY O 1 35 CYS H 2.000 . 2.300 1.952 1.805 2.154 . 0 0 "[ . 1]" 2
12 1 6 GLY O 1 35 CYS N 2.800 2.400 3.300 2.788 2.732 2.879 . 0 0 "[ . 1]" 2
13 1 20 ALA O 1 23 THR H 2.000 . 2.300 1.886 1.670 2.872 0.572 8 1 "[ . + 1]" 2
14 1 20 ALA O 1 23 THR N 2.800 2.400 3.300 2.805 2.657 3.379 0.079 8 0 "[ . 1]" 2
15 1 8 CYS H 1 33 SER O 2.000 . 2.300 1.959 1.820 2.171 . 0 0 "[ . 1]" 2
16 1 8 CYS N 1 33 SER O 2.800 2.400 3.300 2.912 2.784 3.103 . 0 0 "[ . 1]" 2
17 1 29 ASN O 1 32 TYR H 2.000 . 2.300 2.060 1.971 2.137 . 0 0 "[ . 1]" 2
18 1 29 ASN O 1 32 TYR N 2.800 2.400 3.300 3.060 2.961 3.139 . 0 0 "[ . 1]" 2
19 1 9 GLY H 1 33 SER O 2.000 . 2.300 2.487 2.436 2.577 0.277 3 0 "[ . 1]" 2
20 1 9 GLY N 1 33 SER O 2.800 2.400 3.300 3.436 3.363 3.562 0.262 3 0 "[ . 1]" 2
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