NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555320 |
2lns   |
18178 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lns
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 363
_Distance_constraint_stats_list.Viol_count 548
_Distance_constraint_stats_list.Viol_total 1661.793
_Distance_constraint_stats_list.Viol_max 1.511
_Distance_constraint_stats_list.Viol_rms 0.1572
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0458
_Distance_constraint_stats_list.Viol_average_violations_only 0.3032
_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 7 GLN 0.000 0.000 . 0 "[ . 1]"
1 8 THR 0.000 0.000 . 0 "[ . 1]"
1 9 LEU 3.137 0.344 5 0 "[ . 1]"
1 10 SER 0.000 0.000 . 0 "[ . 1]"
1 11 ARG 0.000 0.000 . 0 "[ . 1]"
1 12 GLY 2.868 0.542 6 2 "[ .+ -]"
1 13 TRP 2.868 0.542 6 2 "[ .+ -]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 ASP 0.000 0.000 . 0 "[ . 1]"
1 16 GLN 2.941 0.572 9 2 "[ - . +1]"
1 17 LEU 11.648 0.572 9 4 "[ * . -+*]"
1 18 ILE 12.987 1.511 7 10 [**-***+***]
1 19 TRP 0.000 0.000 . 0 "[ . 1]"
1 20 THR 0.000 0.000 . 0 "[ . 1]"
1 21 GLN 16.344 1.511 7 10 [**-***+***]
1 22 THR 3.386 0.355 6 0 "[ . 1]"
1 23 TYR 0.000 0.000 . 0 "[ . 1]"
1 24 GLU 0.000 0.000 . 0 "[ . 1]"
1 25 GLU 0.000 0.000 . 0 "[ . 1]"
1 26 ALA 0.029 0.011 4 0 "[ . 1]"
1 27 LEU 14.072 1.096 5 10 [****+*-***]
1 28 TYR 0.000 0.000 . 0 "[ . 1]"
1 29 LYS 0.597 0.168 4 0 "[ . 1]"
1 30 SER 0.000 0.000 . 0 "[ . 1]"
1 31 LYS 0.000 0.000 . 0 "[ . 1]"
1 32 THR 0.000 0.000 . 0 "[ . 1]"
1 33 SER 0.000 0.000 . 0 "[ . 1]"
1 34 ASN 0.000 0.000 . 0 "[ . 1]"
1 35 LYS 0.000 0.000 . 0 "[ . 1]"
1 37 LEU 1.874 0.236 5 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 0 "[ . 1]"
1 40 ILE 0.000 0.000 . 0 "[ . 1]"
1 41 HIS 0.000 0.000 . 0 "[ . 1]"
1 42 HIS 15.746 1.248 6 10 [*****+***-]
1 43 LEU 4.455 0.349 3 0 "[ . 1]"
1 44 ASP 0.065 0.065 3 0 "[ . 1]"
1 45 GLU 2.219 0.303 7 0 "[ . 1]"
1 46 CYS 2.023 0.349 3 0 "[ . 1]"
1 48 HIS 0.000 0.000 . 0 "[ . 1]"
1 49 SER 0.071 0.042 5 0 "[ . 1]"
1 50 GLN 2.055 0.393 3 0 "[ . 1]"
1 51 ALA 0.000 0.000 . 0 "[ . 1]"
1 52 LEU 10.202 0.853 9 10 [**-*****+*]
1 53 LYS 0.001 0.001 3 0 "[ . 1]"
1 54 LYS 0.000 0.000 . 0 "[ . 1]"
1 55 VAL 0.335 0.054 4 0 "[ . 1]"
1 56 PHE 0.000 0.000 . 0 "[ . 1]"
1 57 ALA 0.350 0.054 4 0 "[ . 1]"
1 58 GLU 0.000 0.000 . 0 "[ . 1]"
1 59 ASN 0.000 0.000 . 0 "[ . 1]"
1 60 LYS 6.382 0.417 9 0 "[ . 1]"
1 61 GLU 3.340 0.377 3 0 "[ . 1]"
1 62 ILE 9.509 0.446 7 0 "[ . 1]"
1 63 GLN 0.061 0.034 9 0 "[ . 1]"
1 64 LYS 8.533 0.576 6 6 "[-* .+* **]"
1 65 LEU 3.314 0.822 3 1 "[ + . 1]"
1 66 ALA 2.903 0.459 3 0 "[ . 1]"
1 67 GLU 5.341 0.566 9 3 "[ . -+*]"
1 68 GLN 7.094 0.822 3 1 "[ + . 1]"
1 69 PHE 0.000 0.000 . 0 "[ . 1]"
1 70 VAL 0.615 0.168 4 0 "[ . 1]"
1 71 LEU 7.087 0.608 3 1 "[ + . 1]"
1 72 LEU 2.033 0.251 6 0 "[ . 1]"
1 74 LEU 2.033 0.251 6 0 "[ . 1]"
1 75 VAL 4.789 0.550 3 3 "[ + .* -]"
1 76 TYR 0.000 0.000 . 0 "[ . 1]"
1 77 GLU 3.251 0.416 7 0 "[ . 1]"
1 78 THR 3.251 0.416 7 0 "[ . 1]"
1 79 THR 0.081 0.081 5 0 "[ . 1]"
1 80 ASP 0.000 0.000 . 0 "[ . 1]"
1 81 LYS 0.000 0.000 . 0 "[ . 1]"
1 82 HIS 0.000 0.000 . 0 "[ . 1]"
1 83 LEU 0.081 0.081 5 0 "[ . 1]"
1 84 SER 0.000 0.000 . 0 "[ . 1]"
1 86 ASP 0.000 0.000 . 0 "[ . 1]"
1 87 GLY 0.000 0.000 . 0 "[ . 1]"
1 88 GLN 0.000 0.000 . 0 "[ . 1]"
1 89 TYR 0.000 0.000 . 0 "[ . 1]"
1 90 VAL 11.164 1.248 6 10 [*****+-***]
1 92 ARG 0.000 0.000 . 0 "[ . 1]"
1 93 ILE 0.000 0.000 . 0 "[ . 1]"
1 94 MET 0.000 0.000 . 0 "[ . 1]"
1 95 PHE 0.000 0.000 . 0 "[ . 1]"
1 96 VAL 1.828 0.276 9 0 "[ . 1]"
1 97 ASP 10.369 1.096 5 10 [****+*-***]
1 99 SER 8.941 1.038 8 10 [-******+**]
1 100 LEU 9.000 1.038 8 10 [-******+**]
1 101 THR 0.059 0.040 8 0 "[ . 1]"
1 102 VAL 6.051 0.566 6 3 "[ - .+ *1]"
1 103 ARG 1.246 0.167 9 0 "[ . 1]"
1 104 ALA 4.843 0.563 4 3 "[ +.* -1]"
1 105 ASP 13.675 0.913 10 10 [*-*******+]
1 106 ILE 16.767 0.913 10 10 [********-+]
1 107 THR 2.035 0.284 6 0 "[ . 1]"
1 108 GLY 0.000 0.000 . 0 "[ . 1]"
1 109 ARG 0.000 0.000 . 0 "[ . 1]"
1 110 TYR 0.000 0.000 . 0 "[ . 1]"
1 111 SER 0.000 0.000 . 0 "[ . 1]"
1 112 ASN 0.000 0.000 . 0 "[ . 1]"
1 113 ARG 3.035 0.328 10 0 "[ . 1]"
1 114 LEU 8.115 0.485 9 0 "[ . 1]"
1 115 TYR 0.000 0.000 . 0 "[ . 1]"
1 116 ALA 0.000 0.000 . 0 "[ . 1]"
1 117 TYR 0.000 0.000 . 0 "[ . 1]"
1 118 GLU 7.977 0.853 9 10 [**-*****+*]
1 120 ALA 0.000 0.000 . 0 "[ . 1]"
1 121 ASP 0.003 0.003 6 0 "[ . 1]"
1 122 THR 0.000 0.000 . 0 "[ . 1]"
1 123 ALA 2.539 0.485 9 0 "[ . 1]"
1 124 LEU 3.005 0.212 9 0 "[ . 1]"
1 125 LEU 3.809 0.212 9 0 "[ . 1]"
1 126 LEU 11.710 0.576 6 6 "[-* .+* **]"
1 127 ASP 3.996 0.267 9 0 "[ . 1]"
1 128 ASN 0.000 0.000 . 0 "[ . 1]"
1 129 MET 0.588 0.071 6 0 "[ . 1]"
1 130 LYS 2.285 0.150 7 0 "[ . 1]"
1 131 LYS 1.019 0.127 7 0 "[ . 1]"
1 132 ALA 0.000 0.000 . 0 "[ . 1]"
1 133 LEU 0.985 0.115 4 0 "[ . 1]"
1 134 LYS 0.000 0.000 . 0 "[ . 1]"
1 135 LEU 2.743 0.230 9 0 "[ . 1]"
1 136 LEU 6.175 0.251 3 0 "[ . 1]"
1 137 LYS 2.250 0.251 3 0 "[ . 1]"
1 138 THR 0.166 0.036 6 0 "[ . 1]"
1 139 GLU 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 1 125 LEU MD1 1 125 LEU MD2 1.800 . 2.683 2.090 2.089 2.091 . 0 0 "[ . 1]" 1
2 1 133 LEU MD1 1 133 LEU MD2 1.761 . 2.648 2.091 2.088 2.094 . 0 0 "[ . 1]" 1
3 1 43 LEU MD2 1 75 VAL MG1 3.208 . 4.994 3.287 3.230 3.336 . 0 0 "[ . 1]" 1
4 1 124 LEU H 1 124 LEU MD1 3.342 . 4.858 4.208 4.204 4.213 . 0 0 "[ . 1]" 1
5 1 59 ASN H 1 62 ILE MD 3.224 . 4.955 3.811 3.777 3.838 . 0 0 "[ . 1]" 1
6 1 27 LEU MD1 1 27 LEU MD2 1.963 . 2.945 2.063 2.056 2.071 . 0 0 "[ . 1]" 1
7 1 90 VAL MG1 1 90 VAL MG2 1.934 . 2.901 2.084 2.062 2.102 . 0 0 "[ . 1]" 1
8 1 27 LEU QD 1 96 VAL MG1 2.193 . 3.294 2.317 2.221 2.354 . 0 0 "[ . 1]" 1
9 1 136 LEU H 1 136 LEU MD1 2.960 . 4.555 4.171 4.139 4.198 . 0 0 "[ . 1]" 1
10 1 52 LEU QD 1 125 LEU MD1 2.674 . 3.286 3.294 3.214 3.317 0.031 9 0 "[ . 1]" 1
11 1 17 LEU MD2 1 71 LEU MD2 2.876 . 3.633 1.836 1.751 1.975 0.091 8 0 "[ . 1]" 1
12 1 65 LEU MD1 1 133 LEU MD1 2.378 . 3.585 3.684 3.669 3.700 0.115 4 0 "[ . 1]" 1
13 1 65 LEU H 1 126 LEU QD 2.962 . 4.403 4.295 4.179 4.381 . 0 0 "[ . 1]" 1
14 1 62 ILE H 1 62 ILE MD 2.980 . 4.543 3.494 3.479 3.507 . 0 0 "[ . 1]" 1
15 1 65 LEU MD1 1 68 GLN HE21 2.471 . 3.734 3.343 3.157 4.556 0.822 3 1 "[ + . 1]" 1
16 1 124 LEU MD1 1 128 ASN HD22 3.168 . 4.923 4.370 4.327 4.414 . 0 0 "[ . 1]" 1
17 1 100 LEU QD 1 101 THR H 2.776 . 4.239 4.232 4.197 4.279 0.040 8 0 "[ . 1]" 1
18 1 106 ILE H 1 106 ILE MD 3.110 . 4.637 4.448 4.433 4.465 . 0 0 "[ . 1]" 1
19 1 17 LEU MD2 1 71 LEU MD1 2.314 . 3.113 3.108 2.644 3.351 0.238 3 0 "[ . 1]" 1
20 1 17 LEU MD1 1 67 GLU H 2.837 . 4.083 4.490 4.048 4.649 0.566 9 3 "[ . -+*]" 1
21 1 65 LEU MD1 1 68 GLN HE22 2.521 . 3.816 3.356 3.192 4.352 0.536 3 1 "[ + . 1]" 1
22 1 27 LEU QD 1 96 VAL MG1 2.362 . 3.559 2.107 2.063 2.140 . 0 0 "[ . 1]" 1
23 1 106 ILE MD 1 107 THR H 3.013 . 4.648 4.852 4.739 4.932 0.284 6 0 "[ . 1]" 1
24 1 52 LEU MD1 1 52 LEU MD2 1.800 . 2.705 2.076 2.074 2.082 . 0 0 "[ . 1]" 1
25 1 43 LEU H 1 90 VAL QG 2.721 . 4.086 2.900 2.684 3.079 . 0 0 "[ . 1]" 1
26 1 124 LEU H 1 124 LEU MD2 3.123 . 4.660 3.648 3.626 3.664 . 0 0 "[ . 1]" 1
27 1 75 VAL MG1 1 75 VAL MG2 2.161 . 3.245 2.088 2.085 2.091 . 0 0 "[ . 1]" 1
28 1 71 LEU MD1 1 71 LEU MD2 1.929 . 2.894 2.082 2.037 2.090 . 0 0 "[ . 1]" 1
29 1 75 VAL H 1 75 VAL MG1 2.702 . 4.114 2.588 2.529 2.634 . 0 0 "[ . 1]" 1
30 1 96 VAL MG2 1 102 VAL H 3.060 . 4.731 4.057 3.959 4.167 . 0 0 "[ . 1]" 1
31 1 18 ILE H 1 18 ILE MD 2.861 . 4.384 4.158 3.990 4.227 . 0 0 "[ . 1]" 1
32 1 125 LEU H 1 126 LEU QD 3.136 . 4.866 4.002 3.897 4.066 . 0 0 "[ . 1]" 1
33 1 43 LEU MD1 1 43 LEU MD2 1.898 . 2.848 2.082 2.061 2.099 . 0 0 "[ . 1]" 1
34 1 74 LEU MD1 1 74 LEU MD2 2.295 . 3.453 2.085 2.082 2.087 . 0 0 "[ . 1]" 1
35 1 100 LEU H 1 100 LEU QD 2.394 . 3.441 3.134 3.075 3.196 . 0 0 "[ . 1]" 1
36 1 17 LEU MD1 1 18 ILE H 2.897 . 4.014 2.397 2.094 2.774 . 0 0 "[ . 1]" 1
37 1 102 VAL QG 1 104 ALA H 2.701 . 3.626 2.615 2.517 2.736 . 0 0 "[ . 1]" 1
38 1 55 VAL MG2 1 56 PHE H 2.516 . 3.671 2.371 2.358 2.396 . 0 0 "[ . 1]" 1
39 1 136 LEU H 1 136 LEU MD2 2.812 . 3.572 1.656 1.634 1.679 0.189 4 0 "[ . 1]" 1
40 1 83 LEU MD2 1 102 VAL QG 2.468 . 3.730 2.325 2.294 2.376 . 0 0 "[ . 1]" 1
41 1 135 LEU MD1 1 135 LEU MD2 1.884 . 2.828 2.084 2.084 2.086 . 0 0 "[ . 1]" 1
42 1 37 LEU MD1 1 70 VAL QG 1.888 . 2.833 2.541 2.454 2.592 . 0 0 "[ . 1]" 1
43 1 52 LEU QD 1 55 VAL MG2 2.149 . 3.226 2.522 2.490 2.537 . 0 0 "[ . 1]" 1
44 1 102 VAL H 1 102 VAL QG 2.083 . 3.125 2.030 1.961 2.073 . 0 0 "[ . 1]" 1
45 1 31 LYS H 1 100 LEU QD 2.624 . 3.895 2.700 2.517 2.960 . 0 0 "[ . 1]" 1
46 1 72 LEU MD1 1 74 LEU MD1 2.690 . 3.471 2.613 2.573 2.668 . 0 0 "[ . 1]" 1
47 1 113 ARG H 1 114 LEU QD 3.323 . 4.860 5.163 5.120 5.188 0.328 10 0 "[ . 1]" 1
48 1 54 LYS H 1 55 VAL MG2 3.134 . 4.253 4.014 3.787 4.061 . 0 0 "[ . 1]" 1
49 1 43 LEU MD2 1 44 ASP H 2.993 . 4.503 4.225 4.111 4.480 . 0 0 "[ . 1]" 1
50 1 43 LEU H 1 75 VAL MG1 2.850 . 4.365 4.362 4.268 4.485 0.120 3 0 "[ . 1]" 1
51 1 75 VAL H 1 75 VAL MG2 2.648 . 4.025 2.176 2.169 2.182 . 0 0 "[ . 1]" 1
52 1 102 VAL QG 1 103 ARG H 2.295 . 3.347 3.472 3.412 3.514 0.167 9 0 "[ . 1]" 1
53 1 70 VAL QG 1 71 LEU H 2.463 . 3.721 1.931 1.751 2.042 0.018 3 0 "[ . 1]" 1
54 1 23 TYR H 1 72 LEU MD1 3.331 . 4.204 4.055 3.952 4.173 . 0 0 "[ . 1]" 1
55 1 43 LEU H 1 43 LEU MD2 3.323 . 5.204 3.894 3.856 3.933 . 0 0 "[ . 1]" 1
56 1 9 LEU H 1 9 LEU MD2 3.100 . 4.541 1.584 1.554 1.648 0.344 5 0 "[ . 1]" 1
57 1 9 LEU H 1 9 LEU MD1 3.009 . 4.641 2.909 2.468 3.301 . 0 0 "[ . 1]" 1
58 1 54 LYS H 1 55 VAL MG1 3.176 . 4.639 4.470 4.299 4.495 . 0 0 "[ . 1]" 1
59 1 96 VAL MG1 1 100 LEU H 2.982 . 4.593 3.220 3.178 3.279 . 0 0 "[ . 1]" 1
60 1 27 LEU QD 1 96 VAL MG2 2.149 . 3.226 2.265 2.181 2.330 . 0 0 "[ . 1]" 1
61 1 96 VAL MG2 1 103 ARG H 3.008 . 4.639 3.912 3.856 4.003 . 0 0 "[ . 1]" 1
62 1 135 LEU H 1 135 LEU MD1 2.307 . 3.472 1.864 1.840 1.891 . 0 0 "[ . 1]" 1
63 1 96 VAL MG1 1 101 THR H 2.821 . 3.534 2.072 2.028 2.137 . 0 0 "[ . 1]" 1
64 1 90 VAL H 1 90 VAL QG 2.441 . 3.136 1.799 1.765 1.820 . 0 0 "[ . 1]" 1
65 1 27 LEU QD 1 100 LEU QD 2.458 . 3.215 2.424 2.377 2.497 . 0 0 "[ . 1]" 1
66 1 55 VAL H 1 55 VAL MG1 2.417 . 3.647 1.924 1.845 1.955 . 0 0 "[ . 1]" 1
67 1 55 VAL H 1 55 VAL MG2 2.267 . 3.409 2.258 2.224 2.344 . 0 0 "[ . 1]" 1
68 1 71 LEU H 1 71 LEU MD1 3.360 . 5.150 1.906 1.819 2.068 0.130 4 0 "[ . 1]" 1
69 1 9 LEU MD2 1 10 SER H 3.305 . 5.170 3.611 3.451 3.742 . 0 0 "[ . 1]" 1
70 1 72 LEU MD1 1 74 LEU MD2 2.128 . 3.194 3.397 3.355 3.445 0.251 6 0 "[ . 1]" 1
71 1 96 VAL MG1 1 97 ASP H 2.276 . 3.103 2.871 2.800 2.987 . 0 0 "[ . 1]" 1
72 1 18 ILE H 1 71 LEU MD1 2.959 . 4.222 3.366 3.164 3.747 . 0 0 "[ . 1]" 1
73 1 55 VAL MG1 1 56 PHE H 2.883 . 4.202 3.876 3.866 3.883 . 0 0 "[ . 1]" 1
74 1 114 LEU H 1 114 LEU QD 3.333 . 4.597 3.545 3.498 3.597 . 0 0 "[ . 1]" 1
75 1 17 LEU MD1 1 71 LEU MD1 2.323 . 3.497 1.727 1.681 1.768 . 0 0 "[ . 1]" 1
76 1 40 ILE H 1 40 ILE MD 3.573 . 5.668 3.563 3.541 3.584 . 0 0 "[ . 1]" 1
77 1 93 ILE H 1 94 MET H 3.857 . 6.216 4.091 4.062 4.135 . 0 0 "[ . 1]" 1
78 1 125 LEU H 1 128 ASN H 4.031 . 6.562 4.751 4.741 4.765 . 0 0 "[ . 1]" 1
79 1 82 HIS H 1 84 SER H 3.106 . 4.812 3.823 3.785 3.866 . 0 0 "[ . 1]" 1
80 1 115 TYR H 1 116 ALA H 2.725 . 4.036 2.081 2.023 2.127 . 0 0 "[ . 1]" 1
81 1 114 LEU H 1 115 TYR H 3.023 . 4.516 2.974 2.901 3.036 . 0 0 "[ . 1]" 1
82 1 41 HIS H 1 92 ARG H 2.936 . 4.397 4.285 4.210 4.353 . 0 0 "[ . 1]" 1
83 1 123 ALA H 1 126 LEU QD 3.705 . 5.921 3.977 3.766 4.067 . 0 0 "[ . 1]" 1
84 1 44 ASP H 1 46 CYS H 2.990 . 4.607 4.228 4.022 4.672 0.065 3 0 "[ . 1]" 1
85 1 45 GLU H 1 46 CYS H 2.506 . 3.791 2.798 2.727 3.010 . 0 0 "[ . 1]" 1
86 1 52 LEU QD 1 118 GLU H 3.125 . 4.846 5.644 5.562 5.699 0.853 9 10 [**-*****+*] 1
87 1 99 SER H 1 101 THR H 2.858 . 4.379 3.612 3.421 3.774 . 0 0 "[ . 1]" 1
88 1 124 LEU H 1 125 LEU MD1 3.798 . 6.101 6.266 6.245 6.313 0.212 9 0 "[ . 1]" 1
89 1 29 LYS H 1 100 LEU QD 3.507 . 5.545 5.098 4.938 5.280 . 0 0 "[ . 1]" 1
90 1 27 LEU H 1 28 TYR H 2.834 . 4.338 2.616 2.529 2.732 . 0 0 "[ . 1]" 1
91 1 126 LEU H 1 126 LEU QD 2.610 . 3.962 2.123 2.089 2.159 . 0 0 "[ . 1]" 1
92 1 50 GLN H 1 52 LEU H 3.470 . 4.692 4.898 4.827 5.085 0.393 3 0 "[ . 1]" 1
93 1 23 TYR H 1 25 GLU H 3.604 . 5.572 4.783 4.706 4.938 . 0 0 "[ . 1]" 1
94 1 23 TYR H 1 74 LEU MD2 3.388 . 5.323 3.067 2.930 3.191 . 0 0 "[ . 1]" 1
95 1 121 ASP H 1 122 THR H 2.459 . 3.715 2.660 2.611 2.773 . 0 0 "[ . 1]" 1
96 1 28 TYR H 1 29 LYS H 2.510 . 3.798 2.997 2.792 3.172 . 0 0 "[ . 1]" 1
97 1 43 LEU MD1 1 45 GLU H 3.505 . 5.541 1.747 1.666 1.887 0.303 7 0 "[ . 1]" 1
98 1 127 ASP H 1 128 ASN H 2.470 . 3.585 2.847 2.804 2.881 . 0 0 "[ . 1]" 1
99 1 96 VAL H 1 103 ARG H 3.859 . 6.221 4.743 4.645 4.831 . 0 0 "[ . 1]" 1
100 1 131 LYS H 1 133 LEU H 3.449 . 5.436 4.053 4.022 4.109 . 0 0 "[ . 1]" 1
101 1 132 ALA H 1 134 LYS H 3.154 . 4.897 3.976 3.949 4.008 . 0 0 "[ . 1]" 1
102 1 42 HIS H 1 43 LEU H 3.795 . 6.095 4.432 4.426 4.444 . 0 0 "[ . 1]" 1
103 1 31 LYS H 1 70 VAL QG 3.667 . 5.848 4.928 4.827 5.139 . 0 0 "[ . 1]" 1
104 1 79 THR H 1 80 ASP H 2.882 . 4.351 3.913 3.530 4.036 . 0 0 "[ . 1]" 1
105 1 74 LEU H 1 75 VAL MG1 3.843 . 6.189 3.740 3.651 3.901 . 0 0 "[ . 1]" 1
106 1 54 LYS H 1 57 ALA H 3.515 . 5.559 5.196 5.182 5.231 . 0 0 "[ . 1]" 1
107 1 54 LYS H 1 55 VAL H 2.608 . 3.958 3.059 2.977 3.090 . 0 0 "[ . 1]" 1
108 1 126 LEU QD 1 130 LYS H 3.180 . 4.944 4.176 4.135 4.226 . 0 0 "[ . 1]" 1
109 1 30 SER H 1 100 LEU QD 3.034 . 4.685 4.109 3.711 4.285 . 0 0 "[ . 1]" 1
110 1 135 LEU H 1 136 LEU H 3.408 . 5.360 4.566 4.555 4.580 . 0 0 "[ . 1]" 1
111 1 129 MET H 1 130 LYS H 2.565 . 3.888 2.901 2.860 2.924 . 0 0 "[ . 1]" 1
112 1 27 LEU QD 1 96 VAL H 3.343 . 5.240 5.423 5.304 5.516 0.276 9 0 "[ . 1]" 1
113 1 49 SER H 1 90 VAL QG 3.466 . 5.468 3.643 3.525 3.688 . 0 0 "[ . 1]" 1
114 1 55 VAL MG1 1 57 ALA H 3.397 . 5.340 5.373 5.361 5.394 0.054 4 0 "[ . 1]" 1
115 1 34 ASN H 1 35 LYS H 2.540 . 3.791 2.863 2.727 3.014 . 0 0 "[ . 1]" 1
116 1 67 GLU H 1 71 LEU MD1 3.565 . 5.653 5.684 5.353 6.033 0.380 5 0 "[ . 1]" 1
117 1 125 LEU H 1 127 ASP H 3.227 . 4.864 4.402 4.383 4.418 . 0 0 "[ . 1]" 1
118 1 62 ILE H 1 65 LEU MD2 3.691 . 5.894 4.421 4.411 4.439 . 0 0 "[ . 1]" 1
119 1 99 SER H 1 100 LEU QD 2.793 . 4.268 5.162 5.023 5.306 1.038 8 10 [-******+**] 1
120 1 16 GLN H 1 17 LEU MD1 3.240 . 5.052 5.310 4.848 5.624 0.572 9 2 "[ - . +1]" 1
121 1 57 ALA H 1 59 ASN H 3.082 . 4.769 4.079 4.038 4.127 . 0 0 "[ . 1]" 1
122 1 132 ALA H 1 133 LEU H 2.739 . 4.177 2.585 2.567 2.614 . 0 0 "[ . 1]" 1
123 1 55 VAL MG1 1 122 THR H 3.510 . 5.550 5.213 5.149 5.316 . 0 0 "[ . 1]" 1
124 1 55 VAL MG2 1 59 ASN H 3.603 . 5.726 4.053 4.005 4.086 . 0 0 "[ . 1]" 1
125 1 53 LYS H 1 55 VAL MG2 3.469 . 5.473 5.098 5.072 5.133 . 0 0 "[ . 1]" 1
126 1 52 LEU H 1 55 VAL MG2 3.821 . 6.146 5.144 5.011 5.206 . 0 0 "[ . 1]" 1
127 1 26 ALA H 1 27 LEU H 3.083 . 4.550 2.778 2.720 2.818 . 0 0 "[ . 1]" 1
128 1 28 TYR H 1 30 SER H 3.137 . 4.867 4.274 4.062 4.501 . 0 0 "[ . 1]" 1
129 1 64 LYS H 1 66 ALA H 3.275 . 5.116 4.181 3.899 4.263 . 0 0 "[ . 1]" 1
130 1 122 THR H 1 123 ALA H 2.371 . 3.574 2.754 2.638 3.004 . 0 0 "[ . 1]" 1
131 1 55 VAL MG2 1 122 THR H 3.187 . 4.957 3.877 3.835 3.945 . 0 0 "[ . 1]" 1
132 1 88 GLN H 1 89 TYR H 3.026 . 4.299 2.540 2.458 2.620 . 0 0 "[ . 1]" 1
133 1 63 GLN H 1 65 LEU MD2 3.654 . 5.823 4.984 4.909 5.006 . 0 0 "[ . 1]" 1
134 1 120 ALA H 1 122 THR H 3.391 . 4.968 4.364 4.301 4.406 . 0 0 "[ . 1]" 1
135 1 62 ILE MD 1 63 GLN H 3.239 . 5.050 4.189 4.157 4.313 . 0 0 "[ . 1]" 1
136 1 27 LEU H 1 29 LYS H 3.556 . 5.172 4.666 4.482 4.815 . 0 0 "[ . 1]" 1
137 1 125 LEU MD1 1 127 ASP H 3.572 . 5.667 5.736 5.727 5.748 0.081 9 0 "[ . 1]" 1
138 1 64 LYS H 1 65 LEU H 2.303 . 3.430 2.988 2.884 3.032 . 0 0 "[ . 1]" 1
139 1 28 TYR H 1 37 LEU MD1 3.196 . 4.973 4.382 4.291 4.431 . 0 0 "[ . 1]" 1
140 1 57 ALA H 1 58 GLU H 2.667 . 3.663 2.663 2.647 2.678 . 0 0 "[ . 1]" 1
141 1 51 ALA H 1 52 LEU H 2.399 . 3.619 2.787 2.718 2.895 . 0 0 "[ . 1]" 1
142 1 15 ASP H 1 17 LEU H 3.489 . 5.511 4.411 4.241 4.668 . 0 0 "[ . 1]" 1
143 1 10 SER H 1 11 ARG H 3.612 . 5.271 2.688 2.386 2.841 . 0 0 "[ . 1]" 1
144 1 138 THR H 1 139 GLU H 3.120 . 4.837 2.202 2.056 2.352 . 0 0 "[ . 1]" 1
145 1 7 GLN H 1 9 LEU MD2 3.684 . 5.880 4.776 4.423 4.997 . 0 0 "[ . 1]" 1
146 1 69 PHE H 1 71 LEU MD2 3.635 . 5.786 4.892 4.737 5.254 . 0 0 "[ . 1]" 1
147 1 65 LEU QD 1 67 GLU H 3.234 . 5.041 4.704 4.653 4.744 . 0 0 "[ . 1]" 1
148 1 43 LEU MD1 1 44 ASP H 3.162 . 4.912 2.395 2.292 2.719 . 0 0 "[ . 1]" 1
149 1 133 LEU H 1 134 LYS H 2.426 . 3.662 2.729 2.675 2.787 . 0 0 "[ . 1]" 1
150 1 105 ASP H 1 106 ILE MD 3.498 . 5.527 6.414 6.380 6.440 0.913 10 10 [********-+] 1
151 1 124 LEU H 1 125 LEU H 2.350 . 3.540 2.588 2.558 2.655 . 0 0 "[ . 1]" 1
152 1 50 GLN H 1 51 ALA H 2.644 . 4.018 2.834 2.718 2.882 . 0 0 "[ . 1]" 1
153 1 60 LYS H 1 62 ILE H 2.898 . 4.448 4.694 4.646 4.717 0.269 5 0 "[ . 1]" 1
154 1 63 GLN H 1 64 LYS H 2.491 . 3.734 3.017 2.876 3.061 . 0 0 "[ . 1]" 1
155 1 89 TYR H 1 90 VAL QG 3.566 . 5.656 5.088 5.054 5.107 . 0 0 "[ . 1]" 1
156 1 125 LEU MD1 1 128 ASN H 3.236 . 5.045 5.015 4.995 5.042 . 0 0 "[ . 1]" 1
157 1 44 ASP H 1 45 GLU H 2.670 . 4.061 2.050 1.985 2.183 . 0 0 "[ . 1]" 1
158 1 100 LEU H 1 101 THR H 2.465 . 3.555 2.529 2.431 2.621 . 0 0 "[ . 1]" 1
159 1 31 LYS H 1 32 THR H 2.801 . 3.961 2.852 2.758 2.939 . 0 0 "[ . 1]" 1
160 1 62 ILE H 1 126 LEU QD 2.607 . 3.956 2.476 2.454 2.502 . 0 0 "[ . 1]" 1
161 1 52 LEU QD 1 57 ALA H 3.719 . 5.947 5.934 5.918 5.963 0.016 3 0 "[ . 1]" 1
162 1 9 LEU H 1 10 SER H 3.082 . 4.769 3.175 2.927 3.331 . 0 0 "[ . 1]" 1
163 1 83 LEU MD2 1 84 SER H 3.298 . 5.158 3.485 3.404 3.563 . 0 0 "[ . 1]" 1
164 1 39 ILE H 1 94 MET H 3.000 . 4.625 3.900 3.831 3.999 . 0 0 "[ . 1]" 1
165 1 30 SER H 1 31 LYS H 2.581 . 3.914 2.716 2.544 2.941 . 0 0 "[ . 1]" 1
166 1 17 LEU MD1 1 68 GLN H 2.775 . 4.238 4.491 4.270 4.619 0.381 9 0 "[ . 1]" 1
167 1 104 ALA H 1 105 ASP H 2.297 . 3.408 2.741 2.711 2.795 . 0 0 "[ . 1]" 1
168 1 52 LEU QD 1 53 LYS H 3.299 . 5.027 3.894 3.872 3.961 . 0 0 "[ . 1]" 1
169 1 12 GLY H 1 13 TRP H 2.525 . 3.822 4.083 3.566 4.364 0.542 6 2 "[ .+ -]" 1
170 1 48 HIS H 1 49 SER H 2.777 . 4.241 2.980 2.836 3.126 . 0 0 "[ . 1]" 1
171 1 30 SER H 1 70 VAL QG 2.573 . 3.900 3.238 3.134 3.481 . 0 0 "[ . 1]" 1
172 1 87 GLY H 1 88 GLN H 3.993 . 6.327 3.215 3.141 3.282 . 0 0 "[ . 1]" 1
173 1 42 HIS H 1 75 VAL MG1 3.078 . 4.763 5.221 5.130 5.313 0.550 3 3 "[ + .* -]" 1
174 1 101 THR H 1 102 VAL H 4.078 . 5.944 4.377 4.333 4.425 . 0 0 "[ . 1]" 1
175 1 32 THR H 1 33 SER H 2.895 . 4.443 2.811 2.742 3.161 . 0 0 "[ . 1]" 1
176 1 125 LEU H 1 126 LEU H 2.451 . 3.702 2.889 2.876 2.905 . 0 0 "[ . 1]" 1
177 1 124 LEU MD2 1 127 ASP H 3.134 . 4.862 4.938 4.916 4.971 0.109 3 0 "[ . 1]" 1
178 1 27 LEU QD 1 102 VAL H 3.143 . 4.878 4.317 4.196 4.420 . 0 0 "[ . 1]" 1
179 1 124 LEU H 1 126 LEU H 2.828 . 4.328 4.211 4.183 4.252 . 0 0 "[ . 1]" 1
180 1 106 ILE H 1 107 THR H 3.505 . 5.236 4.288 4.244 4.347 . 0 0 "[ . 1]" 1
181 1 111 SER H 1 113 ARG H 3.986 . 6.301 4.318 4.187 4.442 . 0 0 "[ . 1]" 1
182 1 43 LEU H 1 43 LEU MD1 3.179 . 4.942 3.493 3.463 3.595 . 0 0 "[ . 1]" 1
183 1 118 GLU H 1 121 ASP H 3.207 . 4.836 3.759 3.632 3.853 . 0 0 "[ . 1]" 1
184 1 65 LEU QD 1 130 LYS H 2.728 . 4.158 4.255 4.223 4.283 0.125 9 0 "[ . 1]" 1
185 1 37 LEU MD2 1 96 VAL H 3.031 . 4.679 3.768 3.666 3.875 . 0 0 "[ . 1]" 1
186 1 9 LEU MD2 1 11 ARG H 3.821 . 6.146 4.881 4.790 5.013 . 0 0 "[ . 1]" 1
187 1 52 LEU QD 1 122 THR H 3.350 . 5.253 4.021 3.845 4.123 . 0 0 "[ . 1]" 1
188 1 26 ALA H 1 28 TYR H 3.630 . 5.736 4.092 3.908 4.366 . 0 0 "[ . 1]" 1
189 1 43 LEU MD1 1 46 CYS H 3.224 . 5.023 1.729 1.576 1.831 0.349 3 0 "[ . 1]" 1
190 1 48 HIS H 1 51 ALA H 3.853 . 6.209 5.032 4.986 5.096 . 0 0 "[ . 1]" 1
191 1 49 SER H 1 50 GLN H 2.953 . 4.543 2.829 2.705 2.870 . 0 0 "[ . 1]" 1
192 1 136 LEU H 1 137 LYS H 2.695 . 4.103 1.631 1.605 1.661 0.251 3 0 "[ . 1]" 1
193 1 137 LYS H 1 138 THR H 3.388 . 4.729 4.356 4.323 4.388 . 0 0 "[ . 1]" 1
194 1 55 VAL MG2 1 58 GLU H 3.568 . 5.659 4.670 4.651 4.707 . 0 0 "[ . 1]" 1
195 1 96 VAL H 1 97 ASP H 3.762 . 5.979 4.177 4.123 4.234 . 0 0 "[ . 1]" 1
196 1 21 GLN H 1 22 THR H 2.667 . 4.056 4.392 4.353 4.411 0.355 6 0 "[ . 1]" 1
197 1 112 ASN H 1 113 ARG H 3.045 . 4.704 2.528 2.259 2.896 . 0 0 "[ . 1]" 1
198 1 75 VAL MG2 1 76 TYR H 2.790 . 4.263 3.711 3.502 3.832 . 0 0 "[ . 1]" 1
199 1 29 LYS H 1 70 VAL QG 2.920 . 4.486 4.522 4.301 4.654 0.168 4 0 "[ . 1]" 1
200 1 48 HIS H 1 90 VAL QG 3.416 . 5.375 4.398 4.334 4.520 . 0 0 "[ . 1]" 1
201 1 60 LYS H 1 63 GLN H 3.671 . 5.855 5.276 5.130 5.334 . 0 0 "[ . 1]" 1
202 1 43 LEU MD2 1 45 GLU H 3.389 . 5.325 3.901 3.774 4.039 . 0 0 "[ . 1]" 1
203 1 104 ALA H 1 106 ILE H 2.788 . 4.013 4.497 4.455 4.576 0.563 4 3 "[ +.* -1]" 1
204 1 74 LEU MD2 1 76 TYR H 3.244 . 5.059 4.750 4.694 4.786 . 0 0 "[ . 1]" 1
205 1 103 ARG H 1 104 ALA H 3.164 . 4.474 3.740 3.667 3.797 . 0 0 "[ . 1]" 1
206 1 95 PHE H 1 103 ARG H 3.566 . 5.656 4.764 4.599 4.877 . 0 0 "[ . 1]" 1
207 1 13 TRP H 1 14 GLY H 3.045 . 4.704 2.837 2.361 3.241 . 0 0 "[ . 1]" 1
208 1 124 LEU MD1 1 129 MET H 3.119 . 4.835 4.894 4.877 4.906 0.071 6 0 "[ . 1]" 1
209 1 29 LYS H 1 31 LYS H 3.118 . 4.833 4.276 3.882 4.432 . 0 0 "[ . 1]" 1
210 1 136 LEU MD2 1 137 LYS H 2.545 . 3.854 2.128 2.059 2.219 . 0 0 "[ . 1]" 1
211 1 66 ALA H 1 126 LEU QD 3.198 . 4.977 5.267 5.199 5.436 0.459 3 0 "[ . 1]" 1
212 1 133 LEU H 1 133 LEU MD1 3.132 . 4.859 3.296 3.279 3.320 . 0 0 "[ . 1]" 1
213 1 64 LYS H 1 65 LEU MD2 3.270 . 5.106 3.934 3.744 3.988 . 0 0 "[ . 1]" 1
214 1 60 LYS H 1 61 GLU H 2.372 . 3.571 2.910 2.868 2.938 . 0 0 "[ . 1]" 1
215 1 102 VAL QG 1 105 ASP H 2.911 . 4.470 4.950 4.904 5.036 0.566 6 3 "[ - .+ *1]" 1
216 1 95 PHE H 1 96 VAL MG2 3.240 . 5.052 4.009 3.980 4.052 . 0 0 "[ . 1]" 1
217 1 66 ALA H 1 68 GLN H 3.494 . 5.520 4.098 4.040 4.177 . 0 0 "[ . 1]" 1
218 1 130 LYS H 1 131 LYS H 2.701 . 4.113 2.635 2.613 2.644 . 0 0 "[ . 1]" 1
219 1 35 LYS H 1 100 LEU QD 3.503 . 5.537 4.880 4.750 5.020 . 0 0 "[ . 1]" 1
220 1 122 THR H 1 123 ALA H 2.682 . 4.081 3.107 2.927 3.502 . 0 0 "[ . 1]" 1
221 1 27 LEU H 1 27 LEU QD 3.333 . 5.005 2.937 2.887 3.029 . 0 0 "[ . 1]" 1
222 1 99 SER H 1 100 LEU H 2.598 . 3.941 2.682 2.562 2.880 . 0 0 "[ . 1]" 1
223 1 125 LEU MD1 1 126 LEU H 3.137 . 4.867 4.182 4.173 4.202 . 0 0 "[ . 1]" 1
224 1 44 ASP H 1 75 VAL MG1 2.817 . 4.309 2.851 2.795 2.981 . 0 0 "[ . 1]" 1
225 1 32 THR H 1 34 ASN H 3.135 . 4.864 3.918 3.720 4.185 . 0 0 "[ . 1]" 1
226 1 34 ASN H 1 100 LEU QD 3.552 . 5.629 4.912 4.849 5.050 . 0 0 "[ . 1]" 1
227 1 33 SER H 1 34 ASN H 2.523 . 3.759 2.152 1.878 2.545 . 0 0 "[ . 1]" 1
228 1 55 VAL H 1 57 ALA H 3.077 . 4.760 4.606 4.589 4.665 . 0 0 "[ . 1]" 1
229 1 48 HIS H 1 50 GLN H 3.145 . 4.882 4.182 3.989 4.362 . 0 0 "[ . 1]" 1
230 1 33 SER H 1 35 LYS H 3.091 . 4.467 3.874 3.715 4.218 . 0 0 "[ . 1]" 1
231 1 79 THR H 1 83 LEU MD2 3.920 . 6.341 6.114 5.951 6.422 0.081 5 0 "[ . 1]" 1
232 1 106 ILE MD 1 132 ALA H 2.640 . 4.011 3.449 3.425 3.482 . 0 0 "[ . 1]" 1
233 1 11 ARG H 1 12 GLY H 3.077 . 4.693 3.437 2.870 4.003 . 0 0 "[ . 1]" 1
234 1 124 LEU H 1 126 LEU QD 3.423 . 5.387 4.929 4.785 5.004 . 0 0 "[ . 1]" 1
235 1 52 LEU QD 1 59 ASN H 3.451 . 5.439 5.316 5.291 5.344 . 0 0 "[ . 1]" 1
236 1 37 LEU H 1 96 VAL H 2.916 . 4.465 2.726 2.655 2.814 . 0 0 "[ . 1]" 1
237 1 54 LYS H 1 56 PHE H 3.128 . 4.505 3.524 3.348 3.561 . 0 0 "[ . 1]" 1
238 1 24 GLU H 1 26 ALA H 3.684 . 5.880 4.549 4.470 4.641 . 0 0 "[ . 1]" 1
239 1 114 LEU QD 1 125 LEU H 3.136 . 4.866 3.109 3.090 3.125 . 0 0 "[ . 1]" 1
240 1 110 TYR H 1 124 LEU MD1 3.227 . 5.029 3.988 3.897 4.067 . 0 0 "[ . 1]" 1
241 1 103 ARG H 1 105 ASP H 3.840 . 6.183 5.459 5.439 5.479 . 0 0 "[ . 1]" 1
242 1 37 LEU H 1 37 LEU MD2 3.149 . 4.888 4.143 4.129 4.161 . 0 0 "[ . 1]" 1
243 1 29 LYS H 1 30 SER H 2.530 . 3.830 2.895 2.761 3.030 . 0 0 "[ . 1]" 1
244 1 43 LEU H 1 49 SER H 3.637 . 5.484 5.436 5.347 5.526 0.042 5 0 "[ . 1]" 1
245 1 14 GLY H 1 15 ASP H 2.896 . 4.444 2.812 2.640 3.064 . 0 0 "[ . 1]" 1
246 1 66 ALA H 1 67 GLU H 2.920 . 4.486 2.477 2.295 2.522 . 0 0 "[ . 1]" 1
247 1 117 TYR H 1 118 GLU H 3.804 . 6.113 4.013 3.972 4.079 . 0 0 "[ . 1]" 1
248 1 65 LEU H 1 67 GLU H 3.371 . 4.930 3.800 3.743 3.988 . 0 0 "[ . 1]" 1
249 1 55 VAL MG1 1 59 ASN H 3.556 . 5.637 5.227 5.187 5.257 . 0 0 "[ . 1]" 1
250 1 120 ALA H 1 121 ASP H 2.464 . 3.723 2.234 2.081 2.310 . 0 0 "[ . 1]" 1
251 1 15 ASP H 1 16 GLN H 3.042 . 4.699 3.031 2.735 3.321 . 0 0 "[ . 1]" 1
252 1 118 GLU H 1 120 ALA H 4.044 . 6.588 4.732 4.710 4.761 . 0 0 "[ . 1]" 1
253 1 65 LEU H 1 66 ALA H 2.562 . 3.882 2.266 2.233 2.278 . 0 0 "[ . 1]" 1
254 1 74 LEU H 1 74 LEU MD2 3.604 . 5.728 4.359 4.197 4.454 . 0 0 "[ . 1]" 1
255 1 126 LEU H 1 127 ASP H 2.342 . 3.528 2.744 2.717 2.762 . 0 0 "[ . 1]" 1
256 1 123 ALA H 1 124 LEU H 2.516 . 3.807 3.084 2.996 3.273 . 0 0 "[ . 1]" 1
257 1 8 THR H 1 9 LEU MD2 3.665 . 5.844 4.907 4.797 5.005 . 0 0 "[ . 1]" 1
258 1 20 THR H 1 71 LEU H 3.441 . 5.421 4.640 3.994 4.872 . 0 0 "[ . 1]" 1
259 1 27 LEU QD 1 97 ASP H 3.193 . 4.967 6.004 5.955 6.063 1.096 5 10 [****+*-***] 1
260 1 9 LEU H 1 11 ARG H 3.687 . 5.886 3.969 3.859 4.113 . 0 0 "[ . 1]" 1
261 1 61 GLU H 1 62 ILE H 2.263 . 3.403 2.837 2.790 2.900 . 0 0 "[ . 1]" 1
262 1 52 LEU H 1 52 LEU QD 3.487 . 5.507 3.674 3.642 3.690 . 0 0 "[ . 1]" 1
263 1 67 GLU H 1 68 GLN H 2.222 . 3.339 2.381 2.338 2.420 . 0 0 "[ . 1]" 1
264 1 83 LEU MD2 1 104 ALA H 3.611 . 5.741 5.522 5.492 5.577 . 0 0 "[ . 1]" 1
265 1 30 SER H 1 32 THR H 3.664 . 5.462 4.214 4.117 4.320 . 0 0 "[ . 1]" 1
266 1 27 LEU QD 1 101 THR H 3.597 . 5.714 4.957 4.892 5.001 . 0 0 "[ . 1]" 1
267 1 52 LEU QD 1 120 ALA H 3.569 . 5.661 5.488 5.451 5.538 . 0 0 "[ . 1]" 1
268 1 50 GLN H 1 90 VAL QG 3.663 . 5.840 5.602 5.460 5.658 . 0 0 "[ . 1]" 1
269 1 62 ILE MD 1 122 THR H 3.420 . 5.382 4.719 4.670 4.756 . 0 0 "[ . 1]" 1
270 1 68 GLN H 1 71 LEU MD2 3.625 . 5.768 5.857 5.697 6.376 0.608 3 1 "[ + . 1]" 1
271 1 105 ASP H 1 106 ILE H 2.399 . 3.405 2.877 2.847 2.949 . 0 0 "[ . 1]" 1
272 1 109 ARG H 1 110 TYR H 2.774 . 4.236 2.872 2.769 2.951 . 0 0 "[ . 1]" 1
273 1 22 THR H 1 26 ALA H 3.788 . 6.082 6.004 5.902 6.093 0.011 4 0 "[ . 1]" 1
274 1 77 GLU H 1 78 THR H 2.739 . 4.065 4.390 4.187 4.481 0.416 7 0 "[ . 1]" 1
275 1 58 GLU H 1 59 ASN H 2.347 . 3.535 2.304 2.288 2.358 . 0 0 "[ . 1]" 1
276 1 102 VAL H 1 103 ARG H 3.635 . 5.787 3.968 3.910 4.069 . 0 0 "[ . 1]" 1
277 1 96 VAL H 1 96 VAL MG2 2.466 . 3.726 2.503 2.478 2.588 . 0 0 "[ . 1]" 1
278 1 123 ALA H 1 125 LEU H 3.133 . 4.860 4.255 4.142 4.501 . 0 0 "[ . 1]" 1
279 1 135 LEU H 1 135 LEU MD2 2.495 . 3.773 3.838 3.825 3.850 0.077 9 0 "[ . 1]" 1
280 1 71 LEU H 1 71 LEU MD2 3.235 . 5.043 4.300 4.241 4.378 . 0 0 "[ . 1]" 1
281 1 67 GLU H 1 69 PHE H 3.469 . 5.473 4.027 3.936 4.232 . 0 0 "[ . 1]" 1
282 1 134 LYS H 1 135 LEU MD1 2.820 . 4.314 4.002 3.974 4.031 . 0 0 "[ . 1]" 1
283 1 114 LEU H 1 116 ALA H 3.333 . 5.222 4.777 4.727 4.865 . 0 0 "[ . 1]" 1
284 1 55 VAL MG2 1 57 ALA H 3.068 . 4.745 4.486 4.473 4.497 . 0 0 "[ . 1]" 1
285 1 27 LEU H 1 96 VAL MG1 3.323 . 5.203 4.245 4.186 4.315 . 0 0 "[ . 1]" 1
286 1 68 GLN H 1 69 PHE H 2.748 . 3.913 2.744 2.603 3.160 . 0 0 "[ . 1]" 1
287 1 125 LEU MD1 1 129 MET H 3.145 . 4.881 3.826 3.806 3.854 . 0 0 "[ . 1]" 1
288 1 60 LYS H 1 126 LEU QD 3.429 . 5.398 5.791 5.773 5.815 0.417 9 0 "[ . 1]" 1
289 1 52 LEU QD 1 55 VAL H 3.476 . 5.486 4.564 4.511 4.693 . 0 0 "[ . 1]" 1
290 1 126 LEU QD 1 127 ASP H 2.819 . 4.312 3.839 3.815 3.856 . 0 0 "[ . 1]" 1
291 1 124 LEU MD1 1 126 LEU H 3.240 . 5.053 4.955 4.904 4.990 . 0 0 "[ . 1]" 1
292 1 55 VAL MG2 1 120 ALA H 3.844 . 6.191 4.849 4.815 4.907 . 0 0 "[ . 1]" 1
293 1 97 ASP H 1 103 ARG H 3.134 . 4.674 2.813 2.729 2.892 . 0 0 "[ . 1]" 1
294 1 107 THR H 1 108 GLY H 3.833 . 5.996 4.458 4.426 4.501 . 0 0 "[ . 1]" 1
295 1 136 LEU MD2 1 138 THR H 3.657 . 5.828 5.837 5.787 5.864 0.036 6 0 "[ . 1]" 1
296 1 132 ALA H 1 133 LEU MD2 3.447 . 5.433 4.679 4.637 4.711 . 0 0 "[ . 1]" 1
297 1 81 LYS H 1 83 LEU H 3.485 . 5.503 4.464 4.425 4.486 . 0 0 "[ . 1]" 1
298 1 27 LEU QD 1 28 TYR H 3.518 . 5.455 4.035 3.939 4.187 . 0 0 "[ . 1]" 1
299 1 106 ILE MD 1 131 LYS H 3.196 . 4.973 5.075 5.056 5.100 0.127 7 0 "[ . 1]" 1
300 1 55 VAL H 1 56 PHE H 2.578 . 3.908 2.682 2.639 2.799 . 0 0 "[ . 1]" 1
301 1 114 LEU QD 1 123 ALA H 3.782 . 6.070 6.324 6.211 6.555 0.485 9 0 "[ . 1]" 1
302 1 65 LEU H 1 65 LEU MD2 2.686 . 4.088 2.231 2.171 2.257 . 0 0 "[ . 1]" 1
303 1 97 ASP H 1 102 VAL H 3.877 . 6.256 5.058 4.976 5.140 . 0 0 "[ . 1]" 1
304 1 75 VAL H 1 76 TYR H 3.166 . 4.391 2.816 2.561 2.960 . 0 0 "[ . 1]" 1
305 1 52 LEU QD 1 121 ASP H 3.082 . 4.770 4.572 4.410 4.773 0.003 6 0 "[ . 1]" 1
306 1 75 VAL MG1 1 76 TYR H 3.162 . 4.912 4.307 4.271 4.328 . 0 0 "[ . 1]" 1
307 1 49 SER H 1 51 ALA H 3.599 . 5.718 4.093 4.037 4.122 . 0 0 "[ . 1]" 1
308 1 16 GLN H 1 17 LEU H 2.591 . 3.899 2.082 1.909 2.217 . 0 0 "[ . 1]" 1
309 1 124 LEU H 1 127 ASP H 3.892 . 6.274 4.702 4.653 4.758 . 0 0 "[ . 1]" 1
310 1 64 LYS H 1 126 LEU QD 3.004 . 4.632 5.114 4.916 5.208 0.576 6 6 "[-* .+* **]" 1
311 1 24 GLU H 1 25 GLU H 3.342 . 4.791 3.431 3.381 3.521 . 0 0 "[ . 1]" 1
312 1 41 HIS H 1 74 LEU MD1 3.733 . 5.975 5.047 4.977 5.127 . 0 0 "[ . 1]" 1
313 1 82 HIS H 1 83 LEU H 2.802 . 4.283 2.053 2.005 2.088 . 0 0 "[ . 1]" 1
314 1 42 HIS H 1 90 VAL QG 2.862 . 4.386 5.502 5.374 5.634 1.248 6 10 [*****+-***] 1
315 1 126 LEU H 1 128 ASN H 2.902 . 4.455 4.219 4.160 4.255 . 0 0 "[ . 1]" 1
316 1 83 LEU H 1 83 LEU MD2 3.154 . 4.898 4.133 4.113 4.143 . 0 0 "[ . 1]" 1
317 1 56 PHE H 1 58 GLU H 3.645 . 5.806 4.334 4.314 4.358 . 0 0 "[ . 1]" 1
318 1 62 ILE H 1 63 GLN H 2.382 . 3.591 2.919 2.834 2.970 . 0 0 "[ . 1]" 1
319 1 61 GLU H 1 62 ILE MD 3.186 . 4.955 5.289 5.259 5.332 0.377 3 0 "[ . 1]" 1
320 1 61 GLU H 1 65 LEU MD2 3.921 . 6.343 5.381 5.366 5.399 . 0 0 "[ . 1]" 1
321 1 63 GLN H 1 126 LEU QD 2.858 . 4.379 4.366 4.328 4.413 0.034 9 0 "[ . 1]" 1
322 1 53 LYS H 1 55 VAL H 3.467 . 5.469 5.369 5.318 5.470 0.001 3 0 "[ . 1]" 1
323 1 23 TYR H 1 24 GLU H 3.146 . 4.458 3.102 3.022 3.229 . 0 0 "[ . 1]" 1
324 1 25 GLU H 1 27 LEU H 3.646 . 5.807 4.333 4.261 4.403 . 0 0 "[ . 1]" 1
325 1 97 ASP H 1 101 THR H 2.788 . 4.260 3.244 3.112 3.382 . 0 0 "[ . 1]" 1
326 1 97 ASP H 1 100 LEU H 3.204 . 4.987 4.742 4.627 4.930 . 0 0 "[ . 1]" 1
327 1 28 TYR H 1 100 LEU QD 3.339 . 5.233 3.814 3.590 3.960 . 0 0 "[ . 1]" 1
328 1 113 ARG H 1 114 LEU H 3.316 . 5.000 2.315 2.248 2.372 . 0 0 "[ . 1]" 1
329 1 134 LYS H 1 135 LEU H 3.355 . 4.218 4.183 4.150 4.203 . 0 0 "[ . 1]" 1
330 1 18 ILE MD 1 19 TRP H 3.076 . 4.759 4.332 3.958 4.758 . 0 0 "[ . 1]" 1
331 1 125 LEU MD1 1 130 LYS H 3.620 . 5.758 5.889 5.880 5.908 0.150 7 0 "[ . 1]" 1
332 1 61 GLU H 1 126 LEU QD 2.734 . 4.168 4.031 4.006 4.050 . 0 0 "[ . 1]" 1
333 1 123 ALA H 1 126 LEU H 3.820 . 6.144 4.649 4.608 4.706 . 0 0 "[ . 1]" 1
334 1 108 GLY H 1 109 ARG H 3.850 . 6.203 4.003 3.903 4.136 . 0 0 "[ . 1]" 1
335 1 71 LEU MD2 1 72 LEU H 3.556 . 5.636 4.648 4.430 4.786 . 0 0 "[ . 1]" 1
336 1 125 LEU H 1 125 LEU MD1 3.252 . 5.074 4.104 4.097 4.111 . 0 0 "[ . 1]" 1
337 1 114 LEU QD 1 129 MET H 3.739 . 5.986 4.682 4.661 4.718 . 0 0 "[ . 1]" 1
338 1 133 LEU MD1 1 134 LYS H 3.201 . 4.982 3.244 3.203 3.292 . 0 0 "[ . 1]" 1
339 1 55 VAL MG1 1 58 GLU H 3.542 . 5.610 5.075 5.039 5.095 . 0 0 "[ . 1]" 1
340 1 27 LEU H 1 37 LEU MD2 3.014 . 4.650 4.837 4.789 4.886 0.236 5 0 "[ . 1]" 1
341 1 89 TYR H 1 90 VAL H 3.914 . 6.329 4.373 4.308 4.419 . 0 0 "[ . 1]" 1
342 1 60 LYS H 1 62 ILE MD 3.818 . 6.140 5.644 5.630 5.663 . 0 0 "[ . 1]" 1
343 1 106 ILE MD 1 133 LEU H 3.453 . 5.443 4.652 4.621 4.685 . 0 0 "[ . 1]" 1
344 1 52 LEU H 1 54 LYS H 3.494 . 5.520 4.058 4.030 4.103 . 0 0 "[ . 1]" 1
345 1 25 GLU H 1 26 ALA H 2.749 . 4.193 3.024 2.967 3.059 . 0 0 "[ . 1]" 1
346 1 114 LEU QD 1 124 LEU H 3.354 . 5.260 4.386 4.340 4.466 . 0 0 "[ . 1]" 1
347 1 124 LEU MD2 1 128 ASN H 3.022 . 4.664 4.599 4.570 4.641 . 0 0 "[ . 1]" 1
348 1 86 ASP H 1 87 GLY H 2.866 . 4.100 2.696 2.659 2.720 . 0 0 "[ . 1]" 1
349 1 62 ILE H 1 64 LYS H 2.718 . 4.141 4.512 4.390 4.587 0.446 7 0 "[ . 1]" 1
350 1 27 LEU QD 1 100 LEU H 3.484 . 5.502 5.156 5.085 5.238 . 0 0 "[ . 1]" 1
351 1 68 GLN H 1 71 LEU MD1 3.532 . 5.592 5.780 5.425 6.092 0.500 5 0 "[ . 1]" 1
352 1 124 LEU MD1 1 125 LEU H 3.304 . 5.169 3.832 3.789 3.876 . 0 0 "[ . 1]" 1
353 1 18 ILE MD 1 21 GLN H 2.761 . 4.214 5.513 4.817 5.725 1.511 7 10 [**-***+***] 1
354 1 81 LYS H 1 82 HIS H 3.223 . 4.659 2.851 2.792 2.887 . 0 0 "[ . 1]" 1
355 1 108 GLY H 1 114 LEU QD 2.993 . 4.612 3.841 3.683 3.925 . 0 0 "[ . 1]" 1
356 1 114 LEU QD 1 127 ASP H 3.281 . 5.126 5.380 5.367 5.393 0.267 9 0 "[ . 1]" 1
357 1 53 LYS H 1 54 LYS H 2.611 . 3.963 2.777 2.763 2.789 . 0 0 "[ . 1]" 1
358 1 135 LEU MD1 1 136 LEU H 2.810 . 4.297 4.506 4.493 4.527 0.230 9 0 "[ . 1]" 1
359 1 80 ASP H 1 83 LEU MD1 3.471 . 5.477 4.026 3.936 4.140 . 0 0 "[ . 1]" 1
360 1 97 ASP H 1 99 SER H 3.785 . 6.076 4.949 4.715 5.145 . 0 0 "[ . 1]" 1
361 1 37 LEU H 1 96 VAL MG2 3.251 . 5.072 3.863 3.798 3.911 . 0 0 "[ . 1]" 1
362 1 17 LEU H 1 71 LEU MD1 3.834 . 6.172 6.228 5.976 6.431 0.259 7 0 "[ . 1]" 1
363 1 20 THR H 1 70 VAL QG 3.589 . 5.699 5.149 4.588 5.301 . 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 35
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 3.474
_Distance_constraint_stats_list.Viol_max 0.141
_Distance_constraint_stats_list.Viol_rms 0.0111
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.1158
_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 17 LEU 0.000 0.000 . 0 "[ . 1]"
1 27 LEU 0.000 0.000 . 0 "[ . 1]"
1 37 LEU 0.000 0.000 . 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 0 "[ . 1]"
1 40 ILE 0.347 0.141 5 0 "[ . 1]"
1 43 LEU 0.000 0.000 . 0 "[ . 1]"
1 52 LEU 0.000 0.000 . 0 "[ . 1]"
1 62 ILE 0.000 0.000 . 0 "[ . 1]"
1 65 LEU 0.000 0.000 . 0 "[ . 1]"
1 68 GLN 0.000 0.000 . 0 "[ . 1]"
1 70 VAL 0.000 0.000 . 0 "[ . 1]"
1 71 LEU 0.347 0.141 5 0 "[ . 1]"
1 83 LEU 0.000 0.000 . 0 "[ . 1]"
1 90 VAL 0.000 0.000 . 0 "[ . 1]"
1 96 VAL 0.000 0.000 . 0 "[ . 1]"
1 100 LEU 0.000 0.000 . 0 "[ . 1]"
1 102 VAL 0.000 0.000 . 0 "[ . 1]"
1 125 LEU 0.000 0.000 . 0 "[ . 1]"
1 126 LEU 0.000 0.000 . 0 "[ . 1]"
1 133 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 17 LEU QD 1 71 LEU CD2 4.000 . 7.000 2.396 2.283 2.492 . 0 0 "[ . 1]" 2
2 1 37 LEU QD 1 70 VAL CG1 4.000 . 7.000 2.977 2.888 3.058 . 0 0 "[ . 1]" 2
3 1 37 LEU QD 1 39 ILE CD1 4.000 . 7.000 3.482 3.425 3.540 . 0 0 "[ . 1]" 2
4 1 37 LEU QD 1 96 VAL CG1 4.000 . 7.000 3.674 3.620 3.755 . 0 0 "[ . 1]" 2
5 1 37 LEU CD1 1 39 ILE MD 4.000 . 7.000 5.350 5.282 5.428 . 0 0 "[ . 1]" 2
6 1 39 ILE MD 1 83 LEU CD2 4.000 . 7.000 5.707 5.650 5.751 . 0 0 "[ . 1]" 2
7 1 39 ILE MD 1 96 VAL CG2 4.000 . 7.000 3.428 3.373 3.471 . 0 0 "[ . 1]" 2
8 1 39 ILE MD 1 102 VAL CG1 4.000 . 7.000 4.174 4.118 4.250 . 0 0 "[ . 1]" 2
9 1 40 ILE MD 1 71 LEU CD1 4.000 . 7.000 6.917 6.685 7.141 0.141 5 0 "[ . 1]" 2
10 1 43 LEU QD 1 90 VAL CG2 4.000 . 7.000 3.779 3.701 3.845 . 0 0 "[ . 1]" 2
11 1 52 LEU QD 1 62 ILE CD1 4.000 . 7.000 3.442 3.341 3.488 . 0 0 "[ . 1]" 2
12 1 62 ILE MD 1 125 LEU CD2 4.000 . 7.000 3.173 3.148 3.202 . 0 0 "[ . 1]" 2
13 1 52 LEU CD1 1 62 ILE MD 4.000 . 7.000 3.454 3.372 3.489 . 0 0 "[ . 1]" 2
14 1 37 LEU CD2 1 70 VAL QG 4.000 . 7.000 2.633 2.594 2.677 . 0 0 "[ . 1]" 2
15 1 37 LEU CD1 1 70 VAL QG 4.000 . 7.000 3.058 2.965 3.126 . 0 0 "[ . 1]" 2
16 1 40 ILE CD1 1 71 LEU QD 4.000 . 7.000 5.711 5.506 5.926 . 0 0 "[ . 1]" 2
17 1 17 LEU CD2 1 71 LEU QD 4.000 . 7.000 2.658 2.572 2.785 . 0 0 "[ . 1]" 2
18 1 17 LEU CD1 1 71 LEU QD 4.000 . 7.000 2.402 2.211 2.555 . 0 0 "[ . 1]" 2
19 1 39 ILE CD1 1 83 LEU QD 4.000 . 7.000 5.340 5.287 5.377 . 0 0 "[ . 1]" 2
20 1 27 LEU CD2 1 83 LEU QD 4.000 . 7.000 5.845 5.755 5.906 . 0 0 "[ . 1]" 2
21 1 83 LEU QD 1 102 VAL CG1 4.000 . 7.000 3.307 3.250 3.371 . 0 0 "[ . 1]" 2
22 1 43 LEU CD1 1 90 VAL QG 4.000 . 7.000 2.892 2.794 3.036 . 0 0 "[ . 1]" 2
23 1 43 LEU CD2 1 90 VAL QG 4.000 . 7.000 2.289 2.266 2.318 . 0 0 "[ . 1]" 2
24 1 39 ILE CD1 1 96 VAL MG1 4.000 . 7.000 5.848 5.816 5.870 . 0 0 "[ . 1]" 2
25 1 37 LEU CD2 1 96 VAL MG1 4.000 . 7.000 5.102 5.082 5.130 . 0 0 "[ . 1]" 2
26 1 39 ILE CD1 1 96 VAL MG2 4.000 . 7.000 3.441 3.404 3.475 . 0 0 "[ . 1]" 2
27 1 96 VAL CG1 1 100 LEU QD 4.000 . 7.000 3.604 3.552 3.665 . 0 0 "[ . 1]" 2
28 1 39 ILE CD1 1 102 VAL QG 4.000 . 7.000 3.884 3.824 3.958 . 0 0 "[ . 1]" 2
29 1 83 LEU CD2 1 102 VAL QG 4.000 . 7.000 3.030 2.988 3.087 . 0 0 "[ . 1]" 2
30 1 62 ILE CD1 1 125 LEU QD 4.000 . 7.000 3.060 3.034 3.098 . 0 0 "[ . 1]" 2
31 1 62 ILE CD1 1 126 LEU QD 4.000 . 7.000 3.030 3.017 3.052 . 0 0 "[ . 1]" 2
32 1 65 LEU CD2 1 126 LEU QD 4.000 . 7.000 3.441 3.378 3.528 . 0 0 "[ . 1]" 2
33 1 65 LEU CD2 1 126 LEU QD 4.000 . 7.000 3.439 3.376 3.526 . 0 0 "[ . 1]" 2
34 1 65 LEU CD2 1 133 LEU QD 4.000 . 7.000 4.268 4.254 4.279 . 0 0 "[ . 1]" 2
35 1 43 LEU MD1 1 70 VAL CG2 4.000 . 7.000 6.047 5.985 6.076 . 0 0 "[ . 1]" 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 37
_Distance_constraint_stats_list.Viol_count 93
_Distance_constraint_stats_list.Viol_total 381.677
_Distance_constraint_stats_list.Viol_max 1.747
_Distance_constraint_stats_list.Viol_rms 0.2363
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1032
_Distance_constraint_stats_list.Viol_average_violations_only 0.4104
_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 22 THR 0.805 0.208 10 0 "[ . 1]"
1 23 TYR 0.000 0.000 . 0 "[ . 1]"
1 24 GLU 0.000 0.000 . 0 "[ . 1]"
1 25 GLU 0.000 0.000 . 0 "[ . 1]"
1 26 ALA 0.805 0.208 10 0 "[ . 1]"
1 27 LEU 0.000 0.000 . 0 "[ . 1]"
1 28 TYR 0.000 0.000 . 0 "[ . 1]"
1 29 LYS 0.000 0.000 . 0 "[ . 1]"
1 30 SER 0.000 0.000 . 0 "[ . 1]"
1 31 LYS 0.000 0.000 . 0 "[ . 1]"
1 37 LEU 0.000 0.000 . 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 0 "[ . 1]"
1 40 ILE 9.971 1.079 4 10 [***+**-***]
1 41 HIS 0.062 0.062 9 0 "[ . 1]"
1 42 HIS 3.771 0.520 7 1 "[ . + 1]"
1 48 HIS 4.091 0.595 3 1 "[ + . 1]"
1 49 SER 0.000 0.000 . 0 "[ . 1]"
1 50 GLN 2.909 0.569 3 1 "[ + . 1]"
1 51 ALA 6.082 0.690 6 10 [*-***+****]
1 52 LEU 4.091 0.595 3 1 "[ + . 1]"
1 53 LYS 0.000 0.000 . 0 "[ . 1]"
1 54 LYS 2.909 0.569 3 1 "[ + . 1]"
1 55 VAL 6.082 0.690 6 10 [*-***+****]
1 56 PHE 0.000 0.000 . 0 "[ . 1]"
1 59 ASN 0.000 0.000 . 0 "[ . 1]"
1 60 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 GLU 0.043 0.022 9 0 "[ . 1]"
1 62 ILE 0.000 0.000 . 0 "[ . 1]"
1 63 GLN 0.000 0.000 . 0 "[ . 1]"
1 64 LYS 2.013 0.243 9 0 "[ . 1]"
1 65 LEU 6.467 1.747 3 6 "[- +*. ***]"
1 66 ALA 0.000 0.000 . 0 "[ . 1]"
1 67 GLU 0.000 0.000 . 0 "[ . 1]"
1 68 GLN 2.013 0.243 9 0 "[ . 1]"
1 69 PHE 6.424 1.747 3 6 "[- +*. ***]"
1 72 LEU 9.971 1.079 4 10 [***+**-***]
1 74 LEU 3.771 0.520 7 1 "[ . + 1]"
1 92 ARG 0.062 0.062 9 0 "[ . 1]"
1 94 MET 0.000 0.000 . 0 "[ . 1]"
1 96 VAL 0.000 0.000 . 0 "[ . 1]"
1 97 ASP 0.867 0.153 4 0 "[ . 1]"
1 101 THR 0.867 0.153 4 0 "[ . 1]"
1 121 ASP 1.128 0.444 6 0 "[ . 1]"
1 122 THR 0.000 0.000 . 0 "[ . 1]"
1 123 ALA 0.000 0.000 . 0 "[ . 1]"
1 124 LEU 0.000 0.000 . 0 "[ . 1]"
1 125 LEU 1.128 0.444 6 0 "[ . 1]"
1 126 LEU 0.000 0.000 . 0 "[ . 1]"
1 127 ASP 0.000 0.000 . 0 "[ . 1]"
1 128 ASN 0.000 0.000 . 0 "[ . 1]"
1 129 MET 0.000 0.000 . 0 "[ . 1]"
1 130 LYS 0.000 0.000 . 0 "[ . 1]"
1 131 LYS 0.000 0.000 . 0 "[ . 1]"
1 132 ALA 0.000 0.000 . 0 "[ . 1]"
1 133 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 22 THR O 1 26 ALA H 2.000 . 2.500 2.574 2.462 2.708 0.208 10 0 "[ . 1]" 3
2 1 23 TYR O 1 27 LEU H 2.000 . 2.500 2.176 2.026 2.297 . 0 0 "[ . 1]" 3
3 1 24 GLU O 1 28 TYR H 2.000 . 2.500 1.778 1.718 1.913 . 0 0 "[ . 1]" 3
4 1 25 GLU O 1 29 LYS H 2.000 . 2.500 2.015 1.898 2.103 . 0 0 "[ . 1]" 3
5 1 26 ALA O 1 30 SER H 2.000 . 2.500 2.287 2.150 2.349 . 0 0 "[ . 1]" 3
6 1 27 LEU O 1 31 LYS H 2.000 . 2.500 1.809 1.711 2.028 . 0 0 "[ . 1]" 3
7 1 37 LEU H 1 96 VAL O 2.000 . 2.500 1.791 1.763 1.829 . 0 0 "[ . 1]" 3
8 1 39 ILE H 1 94 MET O 2.000 . 2.500 1.829 1.802 1.852 . 0 0 "[ . 1]" 3
9 1 41 HIS H 1 92 ARG O 2.000 . 2.500 2.132 2.077 2.194 . 0 0 "[ . 1]" 3
10 1 48 HIS O 1 52 LEU H 2.000 . 2.500 2.909 2.861 3.095 0.595 3 1 "[ + . 1]" 3
11 1 49 SER O 1 53 LYS H 2.000 . 2.500 1.932 1.851 1.968 . 0 0 "[ . 1]" 3
12 1 50 GLN O 1 54 LYS H 2.000 . 2.500 2.791 2.623 3.069 0.569 3 1 "[ + . 1]" 3
13 1 51 ALA O 1 55 VAL H 2.000 . 2.500 3.108 3.054 3.190 0.690 6 10 [*-***+****] 3
14 1 52 LEU O 1 56 PHE H 2.000 . 2.500 1.953 1.922 2.045 . 0 0 "[ . 1]" 3
15 1 55 VAL O 1 59 ASN H 2.000 . 2.500 1.723 1.718 1.734 . 0 0 "[ . 1]" 3
16 1 60 LYS O 1 64 LYS H 2.000 . 2.500 1.942 1.883 2.003 . 0 0 "[ . 1]" 3
17 1 61 GLU O 1 65 LEU H 2.000 . 2.500 2.465 2.340 2.522 0.022 9 0 "[ . 1]" 3
18 1 62 ILE O 1 66 ALA H 2.000 . 2.500 1.904 1.841 2.151 . 0 0 "[ . 1]" 3
19 1 63 GLN O 1 67 GLU H 2.000 . 2.500 1.781 1.738 1.947 . 0 0 "[ . 1]" 3
20 1 64 LYS O 1 68 GLN H 2.000 . 2.500 2.701 2.626 2.743 0.243 9 0 "[ . 1]" 3
21 1 65 LEU O 1 69 PHE H 2.000 . 2.500 3.142 2.935 4.247 1.747 3 6 "[- +*. ***]" 3
22 1 40 ILE O 1 72 LEU H 2.000 . 2.500 3.497 3.386 3.579 1.079 4 10 [***+**-***] 3
23 1 42 HIS O 1 74 LEU H 2.000 . 2.500 2.877 2.706 3.020 0.520 7 1 "[ . + 1]" 3
24 1 41 HIS O 1 92 ARG H 2.000 . 2.500 2.461 2.397 2.562 0.062 9 0 "[ . 1]" 3
25 1 39 ILE O 1 94 MET H 2.000 . 2.500 2.204 2.126 2.259 . 0 0 "[ . 1]" 3
26 1 37 LEU O 1 96 VAL H 2.000 . 2.500 1.789 1.742 1.835 . 0 0 "[ . 1]" 3
27 1 97 ASP H 1 101 THR O 2.000 . 2.500 2.008 1.900 2.074 . 0 0 "[ . 1]" 3
28 1 97 ASP O 1 101 THR H 2.000 . 2.500 2.582 2.454 2.653 0.153 4 0 "[ . 1]" 3
29 1 121 ASP O 1 125 LEU H 2.000 . 2.500 2.492 2.297 2.944 0.444 6 0 "[ . 1]" 3
30 1 122 THR O 1 126 LEU H 2.000 . 2.500 1.686 1.649 1.716 . 0 0 "[ . 1]" 3
31 1 123 ALA O 1 127 ASP H 2.000 . 2.500 1.958 1.879 2.008 . 0 0 "[ . 1]" 3
32 1 124 LEU O 1 128 ASN H 2.000 . 2.500 1.709 1.701 1.724 . 0 0 "[ . 1]" 3
33 1 125 LEU O 1 129 MET H 2.000 . 2.500 2.114 2.084 2.142 . 0 0 "[ . 1]" 3
34 1 126 LEU O 1 130 LYS H 2.000 . 2.500 1.717 1.691 1.732 . 0 0 "[ . 1]" 3
35 1 127 ASP O 1 131 LYS H 2.000 . 2.500 1.868 1.838 1.891 . 0 0 "[ . 1]" 3
36 1 128 ASN O 1 132 ALA H 2.000 . 2.500 1.674 1.661 1.690 . 0 0 "[ . 1]" 3
37 1 129 MET O 1 133 LEU H 2.000 . 2.500 2.096 2.056 2.126 . 0 0 "[ . 1]" 3
stop_
save_
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