NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565813 |
2lxw   |
18700 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lxw
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 456
_Distance_constraint_stats_list.Viol_count 923
_Distance_constraint_stats_list.Viol_total 3110.901
_Distance_constraint_stats_list.Viol_max 1.115
_Distance_constraint_stats_list.Viol_rms 0.1070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0303
_Distance_constraint_stats_list.Viol_average_violations_only 0.2247
_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 GLU 0.192 0.090 13 0 "[ . 1 .]"
1 4 PHE 0.192 0.090 13 0 "[ . 1 .]"
1 7 SER 0.000 0.000 . 0 "[ . 1 .]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 9 ARG 0.034 0.034 7 0 "[ . 1 .]"
1 10 GLY 0.034 0.034 7 0 "[ . 1 .]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 12 LYS 4.168 0.685 5 3 "[ +- 1* .]"
1 13 ALA 3.380 0.645 11 2 "[ .- 1+ .]"
1 14 ALA 3.352 0.709 2 2 "[ + - 1 .]"
1 15 TYR 3.144 0.709 2 2 "[ + . 1 -.]"
1 16 ASP 0.222 0.088 13 0 "[ . 1 .]"
1 17 ILE 19.888 0.999 13 6 "[ **.* 1- +*.]"
1 18 LEU 21.106 0.999 13 5 "[ **.* 1- + .]"
1 19 ARG 8.345 0.424 15 0 "[ . 1 .]"
1 20 ARG 15.954 0.869 9 6 "[ * * +** -.]"
1 21 CYS 24.447 0.936 7 4 "[ .*+ * - .]"
1 22 SER 1.416 0.147 14 0 "[ . 1 .]"
1 23 GLN 14.113 1.100 13 14 "[***** ******+**]"
1 24 CYS 13.194 0.671 7 5 "[ .*+ * *-.]"
1 25 GLY 4.828 0.869 9 1 "[ . +1 .]"
1 26 ILE 28.096 1.100 13 14 "[***** ******+-*]"
1 27 LEU 28.811 0.760 10 7 "[ * * *+* -*.]"
1 28 LEU 30.889 0.566 11 4 "[ - .* 1+ * .]"
1 29 PRO 9.415 0.602 12 4 "[ . *1-+* .]"
1 30 LEU 10.708 0.566 11 3 "[ .* 1+ - .]"
1 31 PRO 5.211 0.322 9 0 "[ . 1 .]"
1 32 ILE 21.383 0.602 12 4 "[ . *1*+- .]"
1 33 LEU 8.230 0.458 12 0 "[ . 1 .]"
1 34 ASN 4.507 0.632 15 2 "[ . - +]"
1 35 GLN 13.602 1.049 13 7 "[* .* ** +**]"
1 36 HIS 15.823 1.115 15 12 "[****.* -*****+]"
1 37 GLN 15.748 1.067 3 7 "[ *+*. *-* *]"
1 38 GLU 18.646 1.115 15 8 "[* .* *-***+]"
1 39 LYS 22.861 1.051 13 8 "[ * . - *** +**]"
1 40 CYS 8.152 1.051 13 7 "[ * . * *1- +**]"
1 41 ARG 3.568 0.315 14 0 "[ . 1 .]"
1 42 TRP 3.614 0.392 10 0 "[ . 1 .]"
1 43 LEU 7.244 0.652 10 2 "[ . - + .]"
1 44 ALA 1.001 0.251 12 0 "[ . 1 .]"
1 45 SER 2.926 0.397 12 0 "[ . 1 .]"
1 46 SER 0.000 0.000 . 0 "[ . 1 .]"
1 47 LYS 3.209 0.397 12 0 "[ . 1 .]"
1 48 GLY 0.524 0.373 14 0 "[ . 1 .]"
1 49 LYS 2.577 0.375 3 0 "[ . 1 .]"
1 50 GLN 2.510 0.417 13 0 "[ . 1 .]"
1 51 VAL 0.875 0.417 13 0 "[ . 1 .]"
1 52 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 53 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 54 PHE 0.353 0.231 14 0 "[ . 1 .]"
1 55 SER 0.353 0.231 14 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 21 CYS HA 1 22 SER H . . 3.450 2.143 2.094 2.181 . 0 0 "[ . 1 .]" 1
2 1 34 ASN HA 1 37 GLN H . . 4.160 3.511 3.391 3.660 . 0 0 "[ . 1 .]" 1
3 1 36 HIS HB3 1 37 GLN H . . 4.310 2.593 2.482 2.659 . 0 0 "[ . 1 .]" 1
4 1 37 GLN H 1 37 GLN HB2 . . 3.720 2.359 2.181 2.633 . 0 0 "[ . 1 .]" 1
5 1 23 GLN H 1 23 GLN QB . . 3.710 2.552 2.417 3.040 . 0 0 "[ . 1 .]" 1
6 1 20 ARG HA 1 21 CYS H . . 3.130 2.219 2.096 2.397 . 0 0 "[ . 1 .]" 1
7 1 18 LEU HA 1 19 ARG H . . 3.220 2.286 2.178 2.418 . 0 0 "[ . 1 .]" 1
8 1 29 PRO HD3 1 30 LEU H . . 4.800 4.165 4.093 4.226 . 0 0 "[ . 1 .]" 1
9 1 30 LEU H 1 31 PRO HD3 . . 4.970 3.410 3.271 3.513 . 0 0 "[ . 1 .]" 1
10 1 21 CYS H 1 21 CYS HB3 . . 3.510 2.492 2.419 2.622 . 0 0 "[ . 1 .]" 1
11 1 34 ASN H 1 34 ASN QB . . 3.740 2.306 2.159 2.609 . 0 0 "[ . 1 .]" 1
12 1 21 CYS H 1 21 CYS HB2 . . 3.640 2.740 2.434 3.079 . 0 0 "[ . 1 .]" 1
13 1 33 LEU HB2 1 34 ASN H . . 4.450 4.062 3.625 4.178 . 0 0 "[ . 1 .]" 1
14 1 19 ARG H 1 19 ARG HB3 . . 4.010 2.890 2.631 3.626 . 0 0 "[ . 1 .]" 1
15 1 30 LEU H 1 30 LEU HB2 . . 3.910 3.252 2.913 3.685 . 0 0 "[ . 1 .]" 1
16 1 19 ARG H 1 19 ARG HB2 . . 4.010 2.909 2.484 3.235 . 0 0 "[ . 1 .]" 1
17 1 20 ARG HB3 1 21 CYS H . . 4.240 3.769 2.646 4.180 . 0 0 "[ . 1 .]" 1
18 1 18 LEU HB2 1 19 ARG H . . 4.260 3.795 3.512 4.143 . 0 0 "[ . 1 .]" 1
19 1 19 ARG H 1 33 LEU MD1 . . 5.120 4.208 3.918 5.544 0.424 15 0 "[ . 1 .]" 1
20 1 19 ARG HA 1 20 ARG H . . 3.110 2.181 2.127 2.262 . 0 0 "[ . 1 .]" 1
21 1 42 TRP HB3 1 43 LEU H . . 4.000 2.559 2.473 2.658 . 0 0 "[ . 1 .]" 1
22 1 21 CYS HB3 1 24 CYS H . . 4.450 2.933 2.583 3.288 . 0 0 "[ . 1 .]" 1
23 1 11 ASP QB 1 12 LYS H . . 5.100 3.274 2.162 3.952 . 0 0 "[ . 1 .]" 1
24 1 23 GLN QB 1 24 CYS H . . 4.150 3.312 2.596 3.996 . 0 0 "[ . 1 .]" 1
25 1 50 GLN QB 1 51 VAL H . . 4.460 3.554 2.368 4.074 . 0 0 "[ . 1 .]" 1
26 1 12 LYS QB 1 13 ALA H . . 4.640 3.265 2.490 4.060 . 0 0 "[ . 1 .]" 1
27 1 9 ARG H 1 9 ARG QB . . 3.610 2.758 2.338 3.308 . 0 0 "[ . 1 .]" 1
28 1 43 LEU H 1 43 LEU HB3 . . 4.010 2.883 2.478 3.607 . 0 0 "[ . 1 .]" 1
29 1 9 ARG QB 1 10 GLY H . . 3.920 3.028 2.295 3.954 0.034 7 0 "[ . 1 .]" 1
30 1 43 LEU H 1 43 LEU HB2 . . 4.010 2.325 2.174 2.454 . 0 0 "[ . 1 .]" 1
31 1 19 ARG QG 1 20 ARG H . . 3.740 3.090 2.399 4.039 0.299 7 0 "[ . 1 .]" 1
32 1 20 ARG H 1 20 ARG HG3 . . 4.510 3.630 2.964 4.892 0.382 9 0 "[ . 1 .]" 1
33 1 49 LYS QG 1 50 GLN H . . 4.380 3.413 2.000 4.453 0.073 4 0 "[ . 1 .]" 1
34 1 13 ALA H 1 13 ALA MB . . 3.510 2.389 2.162 2.675 . 0 0 "[ . 1 .]" 1
35 1 20 ARG H 1 27 LEU MD2 . . 4.820 5.057 4.428 5.560 0.740 9 2 "[ . - +1 .]" 1
36 1 20 ARG H 1 27 LEU MD1 . . 5.410 5.670 4.375 6.170 0.760 10 4 "[ * +* -.]" 1
37 1 18 LEU H 1 18 LEU MD2 . . 4.560 3.542 2.964 4.040 . 0 0 "[ . 1 .]" 1
38 1 15 TYR H 1 15 TYR HD1 . . 5.270 4.167 2.263 5.484 0.214 14 0 "[ . 1 .]" 1
39 1 15 TYR H 1 15 TYR HD2 . . 5.500 3.710 2.281 5.005 . 0 0 "[ . 1 .]" 1
40 1 41 ARG H 1 42 TRP H . . 4.130 2.873 2.832 2.941 . 0 0 "[ . 1 .]" 1
41 1 51 VAL H 1 52 ARG H . . 4.980 3.695 2.309 4.661 . 0 0 "[ . 1 .]" 1
42 1 53 ASN H 1 54 PHE H . . 5.450 3.550 1.949 4.464 . 0 0 "[ . 1 .]" 1
43 1 50 GLN H 1 51 VAL H . . 5.300 3.804 2.395 4.688 . 0 0 "[ . 1 .]" 1
44 1 54 PHE H 1 55 SER H . . 4.560 3.694 1.898 4.646 0.086 5 0 "[ . 1 .]" 1
45 1 46 SER H 1 47 LYS H . . 4.050 2.682 2.614 2.742 . 0 0 "[ . 1 .]" 1
46 1 24 CYS HA 1 26 ILE H . . 4.860 4.313 4.190 4.633 . 0 0 "[ . 1 .]" 1
47 1 32 ILE HA 1 35 GLN H . . 4.860 3.501 3.265 3.768 . 0 0 "[ . 1 .]" 1
48 1 26 ILE HA 1 27 LEU H . . 3.040 2.324 2.269 2.374 . 0 0 "[ . 1 .]" 1
49 1 36 HIS H 1 37 GLN HA . . 5.350 5.349 5.267 5.412 0.062 10 0 "[ . 1 .]" 1
50 1 42 TRP H 1 42 TRP HB2 . . 3.470 2.419 2.295 2.488 . 0 0 "[ . 1 .]" 1
51 1 42 TRP H 1 42 TRP HB3 . . 3.910 2.635 2.530 2.814 . 0 0 "[ . 1 .]" 1
52 1 21 CYS HB3 1 25 GLY H . . 4.010 2.950 2.581 3.334 . 0 0 "[ . 1 .]" 1
53 1 15 TYR H 1 15 TYR HB3 . . 4.040 3.071 2.359 3.843 . 0 0 "[ . 1 .]" 1
54 1 15 TYR H 1 15 TYR HB2 . . 4.040 3.001 2.230 3.895 . 0 0 "[ . 1 .]" 1
55 1 36 HIS H 1 36 HIS HB3 . . 3.670 2.719 2.606 2.807 . 0 0 "[ . 1 .]" 1
56 1 33 LEU H 1 33 LEU HB2 . . 3.780 2.440 2.239 2.507 . 0 0 "[ . 1 .]" 1
57 1 26 ILE H 1 26 ILE HB . . 3.710 2.534 2.433 2.887 . 0 0 "[ . 1 .]" 1
58 1 35 GLN H 1 35 GLN QB . . 3.440 2.261 2.241 2.323 . 0 0 "[ . 1 .]" 1
59 1 38 GLU H 1 38 GLU HG3 . . 4.320 3.239 2.337 3.883 . 0 0 "[ . 1 .]" 1
60 1 35 GLN QB 1 36 HIS H . . 3.840 2.705 2.555 3.563 . 0 0 "[ . 1 .]" 1
61 1 38 GLU H 1 38 GLU HB3 . . 3.950 3.154 2.527 3.670 . 0 0 "[ . 1 .]" 1
62 1 16 ASP H 1 16 ASP HB2 . . 4.130 2.860 2.376 3.609 . 0 0 "[ . 1 .]" 1
63 1 26 ILE H 1 26 ILE MG . . 3.600 1.988 1.929 2.066 . 0 0 "[ . 1 .]" 1
64 1 27 LEU H 1 27 LEU QB . . 3.440 2.571 2.424 2.637 . 0 0 "[ . 1 .]" 1
65 1 44 ALA MB 1 45 SER H . . 3.800 2.652 2.460 2.757 . 0 0 "[ . 1 .]" 1
66 1 14 ALA MB 1 15 TYR H . . 3.910 3.479 2.149 3.776 . 0 0 "[ . 1 .]" 1
67 1 14 ALA H 1 14 ALA MB . . 3.560 2.366 2.164 2.793 . 0 0 "[ . 1 .]" 1
68 1 28 LEU HB3 1 33 LEU H . . 3.710 2.853 2.735 3.006 . 0 0 "[ . 1 .]" 1
69 1 26 ILE HG13 1 27 LEU H . . 4.630 2.442 2.302 2.551 . 0 0 "[ . 1 .]" 1
70 1 26 ILE MG 1 36 HIS HE1 . . 3.660 2.582 2.096 2.945 . 0 0 "[ . 1 .]" 1
71 1 26 ILE HB 1 27 LEU H . . 4.520 3.972 3.920 4.025 . 0 0 "[ . 1 .]" 1
72 1 26 ILE HB 1 36 HIS HE1 . . 5.020 4.632 4.369 4.898 . 0 0 "[ . 1 .]" 1
73 1 17 ILE H 1 17 ILE HB . . 3.680 2.988 2.679 3.316 . 0 0 "[ . 1 .]" 1
74 1 17 ILE H 1 18 LEU HG . . 4.030 4.312 3.905 4.625 0.595 4 4 "[ +.* 1- * .]" 1
75 1 17 ILE H 1 17 ILE MG . . 4.060 2.062 1.930 2.401 . 0 0 "[ . 1 .]" 1
76 1 42 TRP HE3 1 43 LEU HG . . 5.320 4.426 2.512 5.521 0.201 8 0 "[ . 1 .]" 1
77 1 42 TRP HE3 1 43 LEU HA . . 4.410 2.675 2.490 2.876 . 0 0 "[ . 1 .]" 1
78 1 42 TRP HB3 1 42 TRP HE3 . . 3.840 2.791 2.714 2.882 . 0 0 "[ . 1 .]" 1
79 1 54 PHE QD 1 55 SER H . . 4.320 3.653 3.016 4.551 0.231 14 0 "[ . 1 .]" 1
80 1 42 TRP H 1 42 TRP HD1 . . 4.890 4.778 4.554 4.893 0.003 5 0 "[ . 1 .]" 1
81 1 15 TYR HA 1 15 TYR HD1 . . 4.650 3.363 2.261 4.396 . 0 0 "[ . 1 .]" 1
82 1 36 HIS HD2 1 37 GLN HA . . 3.410 3.414 3.115 3.629 0.219 3 0 "[ . 1 .]" 1
83 1 42 TRP HB2 1 42 TRP HD1 . . 3.660 2.565 2.517 2.610 . 0 0 "[ . 1 .]" 1
84 1 32 ILE H 1 32 ILE HG13 . . 4.210 2.528 1.973 2.946 . 0 0 "[ . 1 .]" 1
85 1 38 GLU HB2 1 39 LYS H . . 4.350 3.284 2.599 4.034 . 0 0 "[ . 1 .]" 1
86 1 39 LYS H 1 39 LYS QG . . 4.500 3.962 3.883 4.027 . 0 0 "[ . 1 .]" 1
87 1 26 ILE MG 1 28 LEU MD2 . . 3.540 2.106 2.060 2.161 . 0 0 "[ . 1 .]" 1
88 1 28 LEU MD2 1 36 HIS HB3 . . 4.000 2.995 2.762 3.323 . 0 0 "[ . 1 .]" 1
89 1 28 LEU MD2 1 36 HIS HB2 . . 4.000 2.573 2.467 2.751 . 0 0 "[ . 1 .]" 1
90 1 28 LEU MD2 1 33 LEU HA . . 3.610 3.089 2.797 3.345 . 0 0 "[ . 1 .]" 1
91 1 28 LEU HA 1 28 LEU MD2 . . 4.330 3.361 3.303 3.408 . 0 0 "[ . 1 .]" 1
92 1 18 LEU MD2 1 28 LEU HA . . 3.720 3.636 3.299 4.104 0.384 5 0 "[ . 1 .]" 1
93 1 18 LEU HA 1 18 LEU MD2 . . 3.760 2.267 2.201 2.369 . 0 0 "[ . 1 .]" 1
94 1 18 LEU MD2 1 29 PRO HA . . 3.880 2.062 1.996 2.175 . 0 0 "[ . 1 .]" 1
95 1 26 ILE HA 1 26 ILE MD . . 3.980 3.334 2.173 3.778 . 0 0 "[ . 1 .]" 1
96 1 28 LEU MD2 1 36 HIS HD2 . . 4.780 4.081 3.631 4.700 . 0 0 "[ . 1 .]" 1
97 1 21 CYS HB3 1 26 ILE MG . . 4.170 2.811 2.455 3.273 . 0 0 "[ . 1 .]" 1
98 1 26 ILE HG12 1 26 ILE MG . . 3.720 2.379 2.261 2.451 . 0 0 "[ . 1 .]" 1
99 1 18 LEU HB3 1 27 LEU MD2 . . 3.870 2.743 2.310 3.043 . 0 0 "[ . 1 .]" 1
100 1 27 LEU QB 1 27 LEU MD2 . . 3.270 2.087 2.075 2.101 . 0 0 "[ . 1 .]" 1
101 1 27 LEU HA 1 27 LEU MD1 . . 3.770 3.211 2.882 3.400 . 0 0 "[ . 1 .]" 1
102 1 20 ARG HA 1 27 LEU MD1 . . 4.090 3.901 2.840 4.335 0.245 14 0 "[ . 1 .]" 1
103 1 21 CYS H 1 27 LEU MD1 . . 4.420 4.601 3.927 4.930 0.510 13 1 "[ . 1 + .]" 1
104 1 28 LEU HA 1 28 LEU MD1 . . 3.230 2.262 2.238 2.291 . 0 0 "[ . 1 .]" 1
105 1 29 PRO HG3 1 32 ILE MD . . 3.700 2.709 2.532 3.021 . 0 0 "[ . 1 .]" 1
106 1 18 LEU MD1 1 27 LEU MD2 . . 2.790 2.326 2.107 2.725 . 0 0 "[ . 1 .]" 1
107 1 17 ILE MD 1 18 LEU MD2 . . 3.420 3.115 2.371 4.048 0.628 4 3 "[ +.- 1 * .]" 1
108 1 33 LEU HA 1 33 LEU MD1 . . 4.690 2.369 2.120 3.881 . 0 0 "[ . 1 .]" 1
109 1 29 PRO HD2 1 32 ILE MD . . 3.900 2.654 2.495 2.719 . 0 0 "[ . 1 .]" 1
110 1 19 ARG H 1 33 LEU MD2 . . 5.120 4.274 3.977 5.297 0.177 12 0 "[ . 1 .]" 1
111 1 30 LEU H 1 32 ILE MD . . 4.110 3.962 3.369 4.637 0.527 13 1 "[ . 1 + .]" 1
112 1 43 LEU H 1 43 LEU MD1 . . 4.830 4.036 3.642 4.369 . 0 0 "[ . 1 .]" 1
113 1 16 ASP H 1 17 ILE MG . . 4.750 3.747 3.395 4.083 . 0 0 "[ . 1 .]" 1
114 1 50 GLN HA 1 51 VAL MG2 . . 4.580 3.981 3.636 4.425 . 0 0 "[ . 1 .]" 1
115 1 18 LEU HB2 1 27 LEU QB . . 4.030 3.902 3.270 4.093 0.063 2 0 "[ . 1 .]" 1
116 1 26 ILE HG12 1 28 LEU MD1 . . 4.080 2.738 2.488 2.974 . 0 0 "[ . 1 .]" 1
117 1 26 ILE HG13 1 28 LEU MD1 . . 4.080 3.474 2.342 4.109 0.029 7 0 "[ . 1 .]" 1
118 1 26 ILE MG 1 28 LEU HG . . 4.570 4.427 4.327 4.517 . 0 0 "[ . 1 .]" 1
119 1 26 ILE MD 1 28 LEU HG . . 5.050 4.748 4.185 5.571 0.521 13 2 "[ - . 1 + .]" 1
120 1 18 LEU MD1 1 27 LEU QB . . 3.590 2.538 2.185 3.238 . 0 0 "[ . 1 .]" 1
121 1 30 LEU HA 1 33 LEU HB3 . . 3.810 2.982 2.534 3.212 . 0 0 "[ . 1 .]" 1
122 1 39 LYS HA 1 39 LYS QD . . 4.200 2.728 2.157 3.367 . 0 0 "[ . 1 .]" 1
123 1 29 PRO HD2 1 32 ILE HB . . 4.230 2.328 2.209 2.488 . 0 0 "[ . 1 .]" 1
124 1 28 LEU H 1 28 LEU HG . . 4.710 4.549 4.491 4.621 . 0 0 "[ . 1 .]" 1
125 1 20 ARG HB2 1 21 CYS H . . 4.240 3.208 2.543 4.416 0.176 9 0 "[ . 1 .]" 1
126 1 20 ARG H 1 20 ARG HG2 . . 4.510 3.097 2.181 4.611 0.101 9 0 "[ . 1 .]" 1
127 1 12 LYS QD 1 13 ALA H . . 4.090 3.916 2.964 4.735 0.645 11 2 "[ .- 1+ .]" 1
128 1 28 LEU HB2 1 33 LEU H . . 4.640 3.820 3.549 4.020 . 0 0 "[ . 1 .]" 1
129 1 26 ILE H 1 26 ILE HG12 . . 4.820 4.567 4.530 4.627 . 0 0 "[ . 1 .]" 1
130 1 38 GLU H 1 38 GLU HB2 . . 3.950 3.076 2.464 3.685 . 0 0 "[ . 1 .]" 1
131 1 38 GLU HB3 1 39 LYS H . . 4.350 3.868 3.536 4.154 . 0 0 "[ . 1 .]" 1
132 1 47 LYS QG 1 48 GLY H . . 4.710 4.431 3.964 4.780 0.070 15 0 "[ . 1 .]" 1
133 1 28 LEU HB2 1 33 LEU HB2 . . 4.480 2.487 2.339 2.677 . 0 0 "[ . 1 .]" 1
134 1 18 LEU HB3 1 28 LEU H . . 4.670 3.781 3.495 4.234 . 0 0 "[ . 1 .]" 1
135 1 26 ILE HG12 1 27 LEU H . . 4.630 2.786 2.251 3.992 . 0 0 "[ . 1 .]" 1
136 1 27 LEU H 1 28 LEU MD2 . . 4.780 3.547 3.357 3.747 . 0 0 "[ . 1 .]" 1
137 1 23 GLN QB 1 23 GLN HE22 . . 4.650 3.868 3.481 4.207 . 0 0 "[ . 1 .]" 1
138 1 28 LEU HB2 1 29 PRO HD2 . . 4.070 3.920 3.881 4.011 . 0 0 "[ . 1 .]" 1
139 1 27 LEU MD1 1 28 LEU MD2 . . 4.780 4.947 4.770 5.053 0.273 5 0 "[ . 1 .]" 1
140 1 26 ILE MG 1 28 LEU MD1 . . 3.290 3.526 3.308 3.665 0.375 5 0 "[ . 1 .]" 1
141 1 19 ARG HD2 1 20 ARG H . . 4.540 3.323 2.144 4.559 0.019 13 0 "[ . 1 .]" 1
142 1 34 ASN QB 1 35 GLN H . . 4.020 2.702 2.536 3.454 . 0 0 "[ . 1 .]" 1
143 1 29 PRO HD2 1 32 ILE MG . . 4.640 3.723 3.571 3.911 . 0 0 "[ . 1 .]" 1
144 1 12 LYS HA 1 12 LYS QG . . 3.930 2.816 2.320 3.520 . 0 0 "[ . 1 .]" 1
145 1 7 SER HA 1 8 PRO HD2 . . 3.530 2.405 2.225 2.558 . 0 0 "[ . 1 .]" 1
146 1 7 SER HA 1 8 PRO HD3 . . 3.530 2.724 2.402 3.232 . 0 0 "[ . 1 .]" 1
147 1 28 LEU HA 1 29 PRO HD3 . . 3.820 2.385 2.338 2.415 . 0 0 "[ . 1 .]" 1
148 1 13 ALA MB 1 14 ALA H . . 3.750 3.353 2.416 3.793 0.043 15 0 "[ . 1 .]" 1
149 1 17 ILE MD 1 18 LEU HB2 . . 4.560 5.070 4.718 5.559 0.999 13 5 "[ -*.* 1* + .]" 1
150 1 17 ILE HB 1 17 ILE MD . . 3.740 3.048 2.426 3.278 . 0 0 "[ . 1 .]" 1
151 1 17 ILE HA 1 17 ILE MD . . 3.810 3.560 3.398 3.830 0.020 6 0 "[ . 1 .]" 1
152 1 16 ASP H 1 16 ASP HB3 . . 4.130 3.298 2.390 4.011 . 0 0 "[ . 1 .]" 1
153 1 17 ILE MG 1 18 LEU H . . 4.070 2.336 2.134 2.565 . 0 0 "[ . 1 .]" 1
154 1 17 ILE HA 1 17 ILE MG . . 3.580 3.276 3.260 3.291 . 0 0 "[ . 1 .]" 1
155 1 17 ILE MG 1 18 LEU HG . . 3.560 2.524 2.226 2.991 . 0 0 "[ . 1 .]" 1
156 1 17 ILE HG12 1 17 ILE MG . . 3.660 3.041 2.444 3.258 . 0 0 "[ . 1 .]" 1
157 1 17 ILE MG 1 18 LEU HB2 . . 4.210 3.897 3.253 4.539 0.329 5 0 "[ . 1 .]" 1
158 1 18 LEU MD2 1 29 PRO HB2 . . 4.280 3.886 3.694 4.085 . 0 0 "[ . 1 .]" 1
159 1 18 LEU MD2 1 29 PRO HD2 . . 4.300 4.303 3.984 4.608 0.308 5 0 "[ . 1 .]" 1
160 1 18 LEU MD2 1 29 PRO HD3 . . 4.150 3.155 2.749 3.537 . 0 0 "[ . 1 .]" 1
161 1 19 ARG HD3 1 33 LEU MD2 . . 5.500 4.162 3.693 4.642 . 0 0 "[ . 1 .]" 1
162 1 33 LEU HA 1 33 LEU MD2 . . 4.690 3.680 2.195 3.915 . 0 0 "[ . 1 .]" 1
163 1 18 LEU MD1 1 27 LEU HA . . 5.220 4.827 4.500 5.627 0.407 12 0 "[ . 1 .]" 1
164 1 33 LEU MD2 1 34 ASN HA . . 5.500 4.857 3.696 5.155 . 0 0 "[ . 1 .]" 1
165 1 19 ARG HB2 1 33 LEU MD1 . . 4.790 3.576 2.537 4.195 . 0 0 "[ . 1 .]" 1
166 1 19 ARG HB2 1 33 LEU MD2 . . 4.790 2.891 2.166 4.766 . 0 0 "[ . 1 .]" 1
167 1 19 ARG HB3 1 33 LEU MD1 . . 4.790 2.476 2.192 3.464 . 0 0 "[ . 1 .]" 1
168 1 19 ARG HB3 1 33 LEU MD2 . . 4.790 2.430 2.230 3.404 . 0 0 "[ . 1 .]" 1
169 1 19 ARG HD2 1 33 LEU MD1 . . 5.500 3.996 2.053 5.429 . 0 0 "[ . 1 .]" 1
170 1 19 ARG HD2 1 33 LEU MD2 . . 5.500 3.752 2.157 4.886 . 0 0 "[ . 1 .]" 1
171 1 19 ARG HD3 1 33 LEU MD1 . . 5.500 4.604 3.139 5.431 . 0 0 "[ . 1 .]" 1
172 1 19 ARG HD3 1 20 ARG H . . 4.540 3.259 2.267 4.502 . 0 0 "[ . 1 .]" 1
173 1 18 LEU MD1 1 28 LEU H . . 5.180 4.878 4.368 5.647 0.467 12 0 "[ . 1 .]" 1
174 1 18 LEU MD2 1 19 ARG H . . 4.000 3.543 3.398 3.648 . 0 0 "[ . 1 .]" 1
175 1 21 CYS HB2 1 36 HIS HD2 . . 4.980 3.346 2.894 4.082 . 0 0 "[ . 1 .]" 1
176 1 21 CYS HB2 1 25 GLY H . . 4.510 4.652 4.325 5.009 0.499 7 0 "[ . 1 .]" 1
177 1 21 CYS HB2 1 26 ILE H . . 4.540 4.783 4.545 5.476 0.936 7 3 "[ . + * - .]" 1
178 1 21 CYS HB3 1 26 ILE H . . 4.390 3.414 3.164 4.195 . 0 0 "[ . 1 .]" 1
179 1 21 CYS HB3 1 24 CYS HA . . 4.630 4.704 4.464 4.973 0.343 10 0 "[ . 1 .]" 1
180 1 26 ILE MD 1 27 LEU H . . 3.900 3.329 1.872 3.954 0.054 12 0 "[ . 1 .]" 1
181 1 26 ILE H 1 26 ILE MD . . 4.700 4.348 4.180 4.610 . 0 0 "[ . 1 .]" 1
182 1 27 LEU MD2 1 28 LEU H . . 5.370 4.600 4.384 4.724 . 0 0 "[ . 1 .]" 1
183 1 27 LEU MD1 1 28 LEU H . . 5.500 4.948 4.703 5.060 . 0 0 "[ . 1 .]" 1
184 1 26 ILE HA 1 27 LEU QB . . 4.340 4.371 4.275 4.432 0.092 5 0 "[ . 1 .]" 1
185 1 26 ILE MD 1 28 LEU MD2 . . 3.720 3.009 2.463 3.702 . 0 0 "[ . 1 .]" 1
186 1 26 ILE MD 1 28 LEU MD1 . . 3.530 2.740 2.391 3.050 . 0 0 "[ . 1 .]" 1
187 1 26 ILE HB 1 26 ILE MD . . 3.680 2.386 2.341 2.457 . 0 0 "[ . 1 .]" 1
188 1 26 ILE HG13 1 26 ILE MG . . 3.720 3.036 2.409 3.265 . 0 0 "[ . 1 .]" 1
189 1 28 LEU MD2 1 36 HIS H . . 4.590 4.369 4.229 4.518 . 0 0 "[ . 1 .]" 1
190 1 28 LEU MD1 1 32 ILE HB . . 4.030 2.622 2.466 2.730 . 0 0 "[ . 1 .]" 1
191 1 28 LEU MD1 1 33 LEU HB2 . . 4.490 4.761 4.685 4.938 0.448 12 0 "[ . 1 .]" 1
192 1 28 LEU MD1 1 29 PRO HD2 . . 3.700 2.926 2.821 3.029 . 0 0 "[ . 1 .]" 1
193 1 28 LEU MD1 1 29 PRO HD3 . . 3.830 3.654 3.501 3.777 . 0 0 "[ . 1 .]" 1
194 1 26 ILE HA 1 28 LEU MD1 . . 5.360 5.287 5.019 5.560 0.200 7 0 "[ . 1 .]" 1
195 1 33 LEU MD1 1 34 ASN HA . . 5.500 4.968 2.961 5.459 . 0 0 "[ . 1 .]" 1
196 1 28 LEU MD1 1 36 HIS H . . 5.390 4.800 4.629 5.054 . 0 0 "[ . 1 .]" 1
197 1 28 LEU HG 1 29 PRO HD2 . . 5.000 4.275 4.151 4.370 . 0 0 "[ . 1 .]" 1
198 1 28 LEU HB2 1 29 PRO HD3 . . 5.060 4.834 4.781 4.890 . 0 0 "[ . 1 .]" 1
199 1 30 LEU HA 1 30 LEU MD1 . . 4.350 3.183 2.289 3.769 . 0 0 "[ . 1 .]" 1
200 1 30 LEU H 1 30 LEU HG . . 4.540 4.428 4.275 4.547 0.007 14 0 "[ . 1 .]" 1
201 1 30 LEU H 1 31 PRO HD2 . . 4.970 2.029 1.897 2.153 . 0 0 "[ . 1 .]" 1
202 1 29 PRO HG2 1 32 ILE MD . . 3.700 2.685 2.259 3.229 . 0 0 "[ . 1 .]" 1
203 1 29 PRO HB3 1 32 ILE MD . . 4.630 4.640 4.433 4.924 0.294 12 0 "[ . 1 .]" 1
204 1 31 PRO HG3 1 32 ILE MD . . 4.840 4.346 3.675 5.151 0.311 3 0 "[ . 1 .]" 1
205 1 32 ILE HA 1 32 ILE MD . . 4.390 3.752 3.559 3.965 . 0 0 "[ . 1 .]" 1
206 1 32 ILE MG 1 33 LEU H . . 4.290 3.916 3.869 3.986 . 0 0 "[ . 1 .]" 1
207 1 32 ILE H 1 32 ILE MG . . 4.130 3.842 3.818 3.918 . 0 0 "[ . 1 .]" 1
208 1 32 ILE HA 1 32 ILE MG . . 3.480 2.369 2.306 2.404 . 0 0 "[ . 1 .]" 1
209 1 35 GLN HA 1 35 GLN HG3 . . 3.870 2.574 2.433 3.720 . 0 0 "[ . 1 .]" 1
210 1 35 GLN H 1 35 GLN HG3 . . 4.920 4.440 3.973 4.500 . 0 0 "[ . 1 .]" 1
211 1 35 GLN H 1 35 GLN HG2 . . 5.410 4.392 2.746 4.532 . 0 0 "[ . 1 .]" 1
212 1 40 CYS HB3 1 41 ARG H . . 4.350 2.749 2.453 3.490 . 0 0 "[ . 1 .]" 1
213 1 38 GLU H 1 38 GLU HG2 . . 4.320 2.670 2.283 3.511 . 0 0 "[ . 1 .]" 1
214 1 38 GLU HA 1 38 GLU HG2 . . 4.240 3.339 2.364 4.237 . 0 0 "[ . 1 .]" 1
215 1 38 GLU HA 1 38 GLU HG3 . . 4.240 3.638 3.106 3.785 . 0 0 "[ . 1 .]" 1
216 1 40 CYS HB2 1 41 ARG H . . 4.350 3.447 2.634 3.753 . 0 0 "[ . 1 .]" 1
217 1 40 CYS H 1 40 CYS HB2 . . 3.840 2.174 2.066 2.315 . 0 0 "[ . 1 .]" 1
218 1 40 CYS H 1 40 CYS HB3 . . 3.840 2.861 2.523 3.555 . 0 0 "[ . 1 .]" 1
219 1 37 GLN HA 1 40 CYS HB2 . . 4.300 3.663 2.479 4.174 . 0 0 "[ . 1 .]" 1
220 1 37 GLN HA 1 40 CYS HB3 . . 4.300 3.396 2.718 4.778 0.478 7 0 "[ . 1 .]" 1
221 1 41 ARG HA 1 41 ARG QG . . 3.890 2.575 2.377 3.060 . 0 0 "[ . 1 .]" 1
222 1 41 ARG HA 1 44 ALA MB . . 4.090 2.647 2.387 2.900 . 0 0 "[ . 1 .]" 1
223 1 41 ARG HA 1 41 ARG QD . . 4.230 3.394 2.194 4.254 0.024 15 0 "[ . 1 .]" 1
224 1 52 ARG QB 1 52 ARG QD . . 3.500 2.339 2.115 2.778 . 0 0 "[ . 1 .]" 1
225 1 42 TRP HA 1 42 TRP HE3 . . 4.400 4.400 4.119 4.561 0.161 5 0 "[ . 1 .]" 1
226 1 42 TRP HA 1 42 TRP HD1 . . 4.380 3.289 3.213 3.407 . 0 0 "[ . 1 .]" 1
227 1 41 ARG H 1 41 ARG QG . . 4.570 3.519 2.424 4.051 . 0 0 "[ . 1 .]" 1
228 1 42 TRP HA 1 45 SER QB . . 4.120 3.003 2.517 4.202 0.082 7 0 "[ . 1 .]" 1
229 1 43 LEU H 1 43 LEU MD2 . . 4.830 4.035 3.650 4.381 . 0 0 "[ . 1 .]" 1
230 1 44 ALA MB 1 45 SER QB . . 4.190 3.933 3.760 4.441 0.251 12 0 "[ . 1 .]" 1
231 1 44 ALA H 1 44 ALA MB . . 3.420 2.203 2.193 2.213 . 0 0 "[ . 1 .]" 1
232 1 41 ARG H 1 44 ALA MB . . 4.730 4.648 4.504 4.788 0.058 10 0 "[ . 1 .]" 1
233 1 49 LYS HA 1 49 LYS QD . . 4.080 2.833 2.152 4.014 . 0 0 "[ . 1 .]" 1
234 1 50 GLN HA 1 51 VAL MG1 . . 4.580 4.121 3.399 4.997 0.417 13 0 "[ . 1 .]" 1
235 1 49 LYS HA 1 49 LYS QG . . 3.910 2.682 2.280 3.508 . 0 0 "[ . 1 .]" 1
236 1 50 GLN HA 1 51 VAL H . . 3.380 2.463 2.132 3.087 . 0 0 "[ . 1 .]" 1
237 1 21 CYS HB2 1 26 ILE MG . . 4.120 3.308 2.886 4.051 . 0 0 "[ . 1 .]" 1
238 1 26 ILE HA 1 26 ILE MG . . 3.550 3.265 3.252 3.280 . 0 0 "[ . 1 .]" 1
239 1 26 ILE MG 1 27 LEU HA . . 4.420 4.002 3.861 4.139 . 0 0 "[ . 1 .]" 1
240 1 20 ARG HA 1 27 LEU HA . . 4.100 2.621 2.311 3.030 . 0 0 "[ . 1 .]" 1
241 1 30 LEU HA 1 30 LEU MD2 . . 4.350 2.959 2.201 3.928 . 0 0 "[ . 1 .]" 1
242 1 29 PRO HB2 1 32 ILE MD . . 4.470 4.553 4.144 5.072 0.602 12 4 "[ . *1-+* .]" 1
243 1 28 LEU MD2 1 32 ILE MG . . 3.920 3.912 3.725 4.055 0.135 3 0 "[ . 1 .]" 1
244 1 28 LEU MD1 1 32 ILE MG . . 3.650 2.149 2.123 2.194 . 0 0 "[ . 1 .]" 1
245 1 28 LEU HG 1 32 ILE MG . . 4.140 2.845 2.576 3.036 . 0 0 "[ . 1 .]" 1
246 1 49 LYS QD 1 50 GLN H . . 3.600 3.368 2.629 3.975 0.375 3 0 "[ . 1 .]" 1
247 1 20 ARG H 1 27 LEU HG . . 4.810 4.585 3.428 5.051 0.241 10 0 "[ . 1 .]" 1
248 1 47 LYS H 1 48 GLY H . . 4.010 3.330 2.719 4.383 0.373 14 0 "[ . 1 .]" 1
249 1 49 LYS H 1 49 LYS QD . . 4.440 4.201 2.649 4.801 0.361 4 0 "[ . 1 .]" 1
250 1 45 SER HA 1 47 LYS H . . 4.260 4.387 3.999 4.657 0.397 12 0 "[ . 1 .]" 1
251 1 47 LYS H 1 47 LYS QD . . 4.490 4.187 3.334 4.623 0.133 6 0 "[ . 1 .]" 1
252 1 42 TRP HB2 1 42 TRP HE1 . . 4.810 4.747 4.708 4.777 . 0 0 "[ . 1 .]" 1
253 1 38 GLU HA 1 42 TRP H . . 4.210 3.903 3.718 4.059 . 0 0 "[ . 1 .]" 1
254 1 39 LYS QD 1 42 TRP H . . 4.920 5.025 4.736 5.312 0.392 10 0 "[ . 1 .]" 1
255 1 39 LYS QG 1 43 LEU H . . 4.640 4.724 4.458 5.292 0.652 10 1 "[ . + .]" 1
256 1 39 LYS QD 1 43 LEU H . . 3.570 3.836 3.702 4.149 0.579 7 1 "[ . + 1 .]" 1
257 1 41 ARG HA 1 43 LEU H . . 4.770 4.699 4.579 4.792 0.022 2 0 "[ . 1 .]" 1
258 1 39 LYS HA 1 43 LEU H . . 4.390 3.931 3.833 4.190 . 0 0 "[ . 1 .]" 1
259 1 43 LEU HG 1 44 ALA H . . 4.750 4.441 3.788 4.942 0.192 10 0 "[ . 1 .]" 1
260 1 39 LYS HA 1 42 TRP H . . 3.560 3.487 3.283 3.579 0.019 9 0 "[ . 1 .]" 1
261 1 39 LYS HA 1 41 ARG H . . 4.510 4.632 4.504 4.730 0.220 2 0 "[ . 1 .]" 1
262 1 32 ILE MD 1 33 LEU H . . 4.600 4.402 3.844 4.933 0.333 10 0 "[ . 1 .]" 1
263 1 33 LEU H 1 33 LEU HG . . 5.020 4.507 4.268 4.562 . 0 0 "[ . 1 .]" 1
264 1 39 LYS QD 1 40 CYS H . . 5.220 4.190 3.768 4.557 . 0 0 "[ . 1 .]" 1
265 1 33 LEU H 1 33 LEU HB3 . . 3.540 2.564 2.452 2.793 . 0 0 "[ . 1 .]" 1
266 1 39 LYS QB 1 40 CYS H . . 3.610 2.555 2.463 2.640 . 0 0 "[ . 1 .]" 1
267 1 39 LYS QE 1 40 CYS H . . 4.120 4.246 3.325 5.171 1.051 13 7 "[ * . * *1- +**]" 1
268 1 35 GLN HA 1 39 LYS H . . 4.380 4.178 4.080 4.286 . 0 0 "[ . 1 .]" 1
269 1 39 LYS H 1 39 LYS QB . . 3.680 2.202 2.166 2.244 . 0 0 "[ . 1 .]" 1
270 1 35 GLN HG3 1 39 LYS H . . 5.500 5.174 4.907 5.543 0.043 5 0 "[ . 1 .]" 1
271 1 35 GLN HG2 1 39 LYS H . . 5.500 4.833 4.570 6.096 0.596 13 1 "[ . 1 + .]" 1
272 1 38 GLU H 1 39 LYS QB . . 4.450 4.551 4.486 4.623 0.173 14 0 "[ . 1 .]" 1
273 1 35 GLN HA 1 38 GLU H . . 3.790 3.708 3.546 3.829 0.039 2 0 "[ . 1 .]" 1
274 1 35 GLN HA 1 37 GLN H . . 4.400 4.605 4.503 4.694 0.294 5 0 "[ . 1 .]" 1
275 1 36 HIS HB2 1 37 GLN H . . 4.310 3.827 3.724 3.904 . 0 0 "[ . 1 .]" 1
276 1 37 GLN H 1 37 GLN HB3 . . 3.720 3.062 2.517 3.644 . 0 0 "[ . 1 .]" 1
277 1 34 ASN QB 1 37 GLN H . . 4.970 5.050 4.948 5.179 0.209 9 0 "[ . 1 .]" 1
278 1 36 HIS H 1 36 HIS HB2 . . 3.670 2.491 2.350 2.583 . 0 0 "[ . 1 .]" 1
279 1 31 PRO HA 1 34 ASN H . . 4.480 3.849 3.632 4.294 . 0 0 "[ . 1 .]" 1
280 1 30 LEU H 1 33 LEU H . . 4.350 3.301 3.121 3.444 . 0 0 "[ . 1 .]" 1
281 1 32 ILE H 1 32 ILE MD . . 4.280 2.713 1.877 3.917 . 0 0 "[ . 1 .]" 1
282 1 31 PRO HG2 1 32 ILE H . . 3.800 2.473 2.271 3.181 . 0 0 "[ . 1 .]" 1
283 1 32 ILE H 1 32 ILE HG12 . . 4.210 3.646 3.177 3.956 . 0 0 "[ . 1 .]" 1
284 1 28 LEU HB3 1 32 ILE H . . 3.970 4.220 3.867 4.336 0.366 13 0 "[ . 1 .]" 1
285 1 29 PRO HB2 1 32 ILE H . . 4.790 5.006 4.819 5.204 0.414 15 0 "[ . 1 .]" 1
286 1 28 LEU MD1 1 30 LEU H . . 5.030 5.417 5.314 5.596 0.566 11 2 "[ .- 1+ .]" 1
287 1 30 LEU H 1 31 PRO HG2 . . 3.730 3.838 3.723 3.944 0.214 7 0 "[ . 1 .]" 1
288 1 30 LEU H 1 30 LEU HB3 . . 3.910 3.441 3.005 3.747 . 0 0 "[ . 1 .]" 1
289 1 12 LYS QG 1 13 ALA H . . 3.710 2.896 1.858 3.988 0.278 4 0 "[ . 1 .]" 1
290 1 19 ARG HA 1 28 LEU H . . 4.770 4.899 4.775 4.990 0.220 11 0 "[ . 1 .]" 1
291 1 18 LEU HA 1 28 LEU H . . 4.540 4.491 4.189 4.754 0.214 5 0 "[ . 1 .]" 1
292 1 28 LEU H 1 28 LEU MD1 . . 3.690 3.765 3.664 3.883 0.193 7 0 "[ . 1 .]" 1
293 1 18 LEU MD2 1 28 LEU H . . 4.210 3.969 3.597 4.371 0.161 5 0 "[ . 1 .]" 1
294 1 27 LEU QB 1 28 LEU H . . 3.580 3.099 2.968 3.198 . 0 0 "[ . 1 .]" 1
295 1 27 LEU H 1 27 LEU MD1 . . 3.790 2.814 2.705 2.974 . 0 0 "[ . 1 .]" 1
296 1 26 ILE MG 1 27 LEU H . . 4.300 3.657 3.541 3.805 . 0 0 "[ . 1 .]" 1
297 1 27 LEU H 1 27 LEU HG . . 4.250 4.075 3.881 4.284 0.034 7 0 "[ . 1 .]" 1
298 1 23 GLN H 1 26 ILE H . . 5.500 6.186 5.952 6.600 1.100 13 14 "[***** *-****+**]" 1
299 1 24 CYS QB 1 26 ILE H . . 4.390 2.733 2.641 2.851 . 0 0 "[ . 1 .]" 1
300 1 26 ILE H 1 27 LEU MD1 . . 4.250 4.589 4.333 4.732 0.482 5 0 "[ . 1 .]" 1
301 1 26 ILE H 1 26 ILE HG13 . . 4.820 4.469 4.389 4.629 . 0 0 "[ . 1 .]" 1
302 1 12 LYS QB 1 14 ALA H . . 4.080 3.519 2.732 4.765 0.685 5 1 "[ + 1 .]" 1
303 1 24 CYS QB 1 25 GLY H . . 3.990 2.934 2.629 3.134 . 0 0 "[ . 1 .]" 1
304 1 21 CYS HB2 1 24 CYS H . . 4.130 4.384 3.892 4.801 0.671 7 4 "[ .-+ * * .]" 1
305 1 22 SER QB 1 24 CYS H . . 5.270 5.102 4.909 5.335 0.065 12 0 "[ . 1 .]" 1
306 1 12 LYS QG 1 14 ALA H . . 3.340 2.630 1.992 3.269 . 0 0 "[ . 1 .]" 1
307 1 22 SER QB 1 23 GLN H . . 4.050 3.492 3.160 3.852 . 0 0 "[ . 1 .]" 1
308 1 21 CYS HB2 1 23 GLN H . . 4.410 4.661 4.433 4.939 0.529 13 1 "[ . 1 + .]" 1
309 1 15 TYR H 1 17 ILE H . . 4.420 4.194 3.211 4.970 0.550 14 1 "[ . 1 +.]" 1
310 1 16 ASP H 1 18 LEU H . . 4.640 4.084 3.032 4.410 . 0 0 "[ . 1 .]" 1
311 1 21 CYS H 1 26 ILE H . . 4.250 3.993 3.404 4.329 0.079 7 0 "[ . 1 .]" 1
312 1 21 CYS H 1 24 CYS QB . . 4.060 4.184 3.841 4.361 0.301 8 0 "[ . 1 .]" 1
313 1 21 CYS H 1 26 ILE MG . . 4.100 3.558 3.125 4.114 0.014 7 0 "[ . 1 .]" 1
314 1 21 CYS H 1 27 LEU HG . . 4.960 4.747 4.415 5.072 0.112 9 0 "[ . 1 .]" 1
315 1 19 ARG H 1 27 LEU HA . . 4.230 4.191 3.955 4.413 0.183 7 0 "[ . 1 .]" 1
316 1 19 ARG H 1 28 LEU HA . . 4.680 4.793 4.662 4.951 0.271 5 0 "[ . 1 .]" 1
317 1 19 ARG H 1 29 PRO HA . . 4.490 3.859 3.694 3.971 . 0 0 "[ . 1 .]" 1
318 1 18 LEU HB3 1 19 ARG H . . 3.720 2.681 2.369 3.089 . 0 0 "[ . 1 .]" 1
319 1 19 ARG H 1 27 LEU QB . . 3.960 4.086 3.701 4.319 0.359 9 0 "[ . 1 .]" 1
320 1 19 ARG H 1 28 LEU HB2 . . 4.110 4.122 4.017 4.262 0.152 5 0 "[ . 1 .]" 1
321 1 17 ILE HG12 1 18 LEU H . . 4.550 4.461 3.986 4.677 0.127 3 0 "[ . 1 .]" 1
322 1 18 LEU H 1 18 LEU HG . . 3.780 2.566 2.198 3.265 . 0 0 "[ . 1 .]" 1
323 1 18 LEU H 1 29 PRO HA . . 5.140 4.741 4.463 5.016 . 0 0 "[ . 1 .]" 1
324 1 14 ALA HA 1 16 ASP H . . 4.020 3.518 3.186 4.107 0.087 13 0 "[ . 1 .]" 1
325 1 35 GLN HG2 1 36 HIS H . . 3.790 3.809 2.389 3.987 0.197 5 0 "[ . 1 .]" 1
326 1 14 ALA HA 1 17 ILE H . . 4.650 4.409 3.617 4.899 0.249 2 0 "[ . 1 .]" 1
327 1 17 ILE H 1 17 ILE HG12 . . 4.510 4.570 4.449 4.738 0.228 9 0 "[ . 1 .]" 1
328 1 17 ILE H 1 18 LEU HB2 . . 4.550 4.458 3.744 4.807 0.257 7 0 "[ . 1 .]" 1
329 1 13 ALA H 1 14 ALA H . . 3.700 2.730 1.811 3.540 . 0 0 "[ . 1 .]" 1
330 1 14 ALA H 1 15 TYR H . . 3.560 3.129 2.229 4.269 0.709 2 1 "[ + . 1 .]" 1
331 1 15 TYR H 1 16 ASP H . . 3.640 2.782 1.813 3.728 0.088 13 0 "[ . 1 .]" 1
332 1 16 ASP H 1 17 ILE H . . 3.430 2.675 2.388 2.992 . 0 0 "[ . 1 .]" 1
333 1 17 ILE H 1 18 LEU H . . 3.970 2.258 1.892 2.547 . 0 0 "[ . 1 .]" 1
334 1 18 LEU H 1 19 ARG H . . 4.710 4.588 4.405 4.665 . 0 0 "[ . 1 .]" 1
335 1 19 ARG H 1 20 ARG H . . 4.500 4.408 4.335 4.523 0.023 9 0 "[ . 1 .]" 1
336 1 21 CYS H 1 24 CYS H . . 4.530 4.665 4.501 4.889 0.359 15 0 "[ . 1 .]" 1
337 1 21 CYS H 1 25 GLY H . . 4.090 3.772 3.593 4.048 . 0 0 "[ . 1 .]" 1
338 1 22 SER H 1 23 GLN H . . 3.840 2.842 2.750 2.963 . 0 0 "[ . 1 .]" 1
339 1 22 SER H 1 24 CYS H . . 4.360 4.351 4.281 4.507 0.147 14 0 "[ . 1 .]" 1
340 1 22 SER H 1 25 GLY H . . 4.920 4.989 4.920 5.061 0.141 13 0 "[ . 1 .]" 1
341 1 23 GLN H 1 24 CYS H . . 3.520 2.128 2.062 2.219 . 0 0 "[ . 1 .]" 1
342 1 24 CYS H 1 25 GLY H . . 3.420 2.122 1.956 2.599 . 0 0 "[ . 1 .]" 1
343 1 24 CYS H 1 26 ILE H . . 4.230 4.395 4.212 4.733 0.503 14 1 "[ . 1 +.]" 1
344 1 23 GLN H 1 25 GLY H . . 4.110 3.689 3.396 3.911 . 0 0 "[ . 1 .]" 1
345 1 25 GLY H 1 26 ILE H . . 3.760 2.987 2.728 3.156 . 0 0 "[ . 1 .]" 1
346 1 26 ILE H 1 27 LEU H . . 4.770 4.668 4.581 4.687 . 0 0 "[ . 1 .]" 1
347 1 19 ARG H 1 28 LEU H . . 3.060 2.839 2.706 2.981 . 0 0 "[ . 1 .]" 1
348 1 27 LEU H 1 28 LEU H . . 4.530 4.367 4.296 4.436 . 0 0 "[ . 1 .]" 1
349 1 32 ILE H 1 34 ASN H . . 4.620 4.341 4.026 4.433 . 0 0 "[ . 1 .]" 1
350 1 32 ILE H 1 33 LEU H . . 3.330 2.564 1.992 2.681 . 0 0 "[ . 1 .]" 1
351 1 34 ASN H 1 35 GLN H . . 4.250 2.891 2.811 2.977 . 0 0 "[ . 1 .]" 1
352 1 33 LEU H 1 34 ASN H . . 3.840 2.812 2.771 2.848 . 0 0 "[ . 1 .]" 1
353 1 35 GLN H 1 37 GLN H . . 4.400 4.211 4.109 4.338 . 0 0 "[ . 1 .]" 1
354 1 37 GLN H 1 38 GLU H . . 3.700 2.986 2.872 3.122 . 0 0 "[ . 1 .]" 1
355 1 37 GLN H 1 40 CYS H . . 4.830 4.864 4.788 4.939 0.109 7 0 "[ . 1 .]" 1
356 1 36 HIS H 1 37 GLN H . . 3.360 2.744 2.638 2.835 . 0 0 "[ . 1 .]" 1
357 1 36 HIS HD2 1 37 GLN H . . 4.310 3.984 3.803 4.229 . 0 0 "[ . 1 .]" 1
358 1 37 GLN H 1 39 LYS H . . 4.710 4.390 4.160 4.520 . 0 0 "[ . 1 .]" 1
359 1 38 GLU H 1 39 LYS H . . 3.390 2.824 2.756 2.870 . 0 0 "[ . 1 .]" 1
360 1 39 LYS H 1 40 CYS H . . 3.570 2.761 2.653 2.936 . 0 0 "[ . 1 .]" 1
361 1 38 GLU H 1 40 CYS H . . 4.590 4.513 4.389 4.715 0.125 7 0 "[ . 1 .]" 1
362 1 39 LYS H 1 41 ARG H . . 4.280 4.240 4.127 4.341 0.061 14 0 "[ . 1 .]" 1
363 1 40 CYS H 1 41 ARG H . . 4.100 2.798 2.745 2.897 . 0 0 "[ . 1 .]" 1
364 1 40 CYS H 1 42 TRP H . . 4.600 4.279 4.168 4.426 . 0 0 "[ . 1 .]" 1
365 1 42 TRP H 1 43 LEU H . . 3.700 2.877 2.811 2.967 . 0 0 "[ . 1 .]" 1
366 1 43 LEU H 1 44 ALA H . . 3.960 2.840 2.748 2.934 . 0 0 "[ . 1 .]" 1
367 1 44 ALA H 1 45 SER H . . 4.130 2.834 2.725 2.970 . 0 0 "[ . 1 .]" 1
368 1 3 GLU QB 1 4 PHE H . . 3.880 3.222 2.228 3.970 0.090 13 0 "[ . 1 .]" 1
369 1 4 PHE H 1 4 PHE QB . . 3.670 2.683 2.215 3.325 . 0 0 "[ . 1 .]" 1
370 1 8 PRO QB 1 9 ARG H . . 4.080 3.139 2.425 4.037 . 0 0 "[ . 1 .]" 1
371 1 15 TYR H 1 15 TYR QB . . 3.400 2.505 2.166 3.185 . 0 0 "[ . 1 .]" 1
372 1 18 LEU MD2 1 29 PRO QG . . 4.160 3.933 3.648 4.174 0.014 3 0 "[ . 1 .]" 1
373 1 19 ARG H 1 19 ARG QB . . 3.440 2.515 2.423 2.599 . 0 0 "[ . 1 .]" 1
374 1 19 ARG H 1 33 LEU QD . . 4.290 3.737 3.600 4.016 . 0 0 "[ . 1 .]" 1
375 1 19 ARG HA 1 19 ARG QD . . 4.080 2.546 2.103 3.487 . 0 0 "[ . 1 .]" 1
376 1 19 ARG QB 1 20 ARG H . . 4.260 3.537 2.856 3.781 . 0 0 "[ . 1 .]" 1
377 1 19 ARG QB 1 33 LEU QD . . 3.690 2.028 1.895 2.280 . 0 0 "[ . 1 .]" 1
378 1 19 ARG QD 1 20 ARG H . . 3.980 2.561 2.132 3.210 . 0 0 "[ . 1 .]" 1
379 1 19 ARG QD 1 20 ARG QB . . 5.130 4.677 4.321 5.254 0.124 5 0 "[ . 1 .]" 1
380 1 19 ARG QD 1 33 LEU QD . . 3.810 3.060 1.940 3.806 . 0 0 "[ . 1 .]" 1
381 1 20 ARG H 1 20 ARG QB . . 3.460 2.778 2.362 3.016 . 0 0 "[ . 1 .]" 1
382 1 20 ARG H 1 20 ARG QG . . 3.880 2.760 2.159 4.220 0.340 9 0 "[ . 1 .]" 1
383 1 20 ARG HA 1 20 ARG QG . . 3.720 3.097 2.251 3.538 . 0 0 "[ . 1 .]" 1
384 1 20 ARG HA 1 33 LEU QD . . 4.870 4.584 4.226 5.085 0.215 12 0 "[ . 1 .]" 1
385 1 20 ARG QB 1 20 ARG QD . . 3.320 2.331 2.105 2.686 . 0 0 "[ . 1 .]" 1
386 1 20 ARG QB 1 21 CYS H . . 3.710 2.879 2.512 3.819 0.109 9 0 "[ . 1 .]" 1
387 1 20 ARG QB 1 25 GLY H . . 5.240 5.098 4.502 6.109 0.869 9 1 "[ . +1 .]" 1
388 1 20 ARG QB 1 27 LEU HG . . 3.670 2.454 2.071 3.871 0.201 8 0 "[ . 1 .]" 1
389 1 20 ARG QD 1 27 LEU MD1 . . 4.520 3.864 3.229 4.701 0.181 11 0 "[ . 1 .]" 1
390 1 20 ARG QD 1 27 LEU MD2 . . 4.400 3.720 2.739 4.842 0.442 9 0 "[ . 1 .]" 1
391 1 21 CYS HB2 1 33 LEU QD . . 4.380 4.164 3.953 4.334 . 0 0 "[ . 1 .]" 1
392 1 23 GLN QB 1 23 GLN QE . . 3.840 3.066 2.383 3.647 . 0 0 "[ . 1 .]" 1
393 1 23 GLN QE 1 44 ALA MB . . 4.290 3.677 2.440 4.330 0.040 3 0 "[ . 1 .]" 1
394 1 26 ILE H 1 26 ILE QG . . 4.230 4.023 3.981 4.094 . 0 0 "[ . 1 .]" 1
395 1 26 ILE QG 1 27 LEU H . . 4.010 2.223 2.058 2.523 . 0 0 "[ . 1 .]" 1
396 1 26 ILE QG 1 28 LEU MD1 . . 3.520 2.539 2.236 2.838 . 0 0 "[ . 1 .]" 1
397 1 27 LEU HA 1 33 LEU QD . . 4.740 4.732 4.528 5.198 0.458 12 0 "[ . 1 .]" 1
398 1 28 LEU H 1 33 LEU QD . . 3.940 3.561 3.312 4.201 0.261 12 0 "[ . 1 .]" 1
399 1 28 LEU HB2 1 33 LEU QD . . 4.340 2.296 2.145 3.159 . 0 0 "[ . 1 .]" 1
400 1 28 LEU HB3 1 33 LEU QD . . 4.150 3.474 3.283 4.098 . 0 0 "[ . 1 .]" 1
401 1 28 LEU MD2 1 33 LEU QD . . 3.360 2.378 2.154 2.796 . 0 0 "[ . 1 .]" 1
402 1 28 LEU MD2 1 36 HIS QB . . 3.480 2.424 2.327 2.587 . 0 0 "[ . 1 .]" 1
403 1 29 PRO HB2 1 31 PRO QD . . 3.120 2.884 2.724 3.063 . 0 0 "[ . 1 .]" 1
404 1 29 PRO QG 1 32 ILE H . . 4.300 2.923 2.798 3.091 . 0 0 "[ . 1 .]" 1
405 1 29 PRO HD3 1 32 ILE QG . . 5.340 4.963 4.465 5.369 0.029 15 0 "[ . 1 .]" 1
406 1 30 LEU H 1 30 LEU QB . . 3.390 2.884 2.809 2.942 . 0 0 "[ . 1 .]" 1
407 1 30 LEU H 1 30 LEU QD . . 4.640 4.142 4.100 4.165 . 0 0 "[ . 1 .]" 1
408 1 30 LEU H 1 31 PRO QB . . 5.340 4.835 4.775 4.890 . 0 0 "[ . 1 .]" 1
409 1 30 LEU H 1 31 PRO QD . . 4.180 2.015 1.886 2.134 . 0 0 "[ . 1 .]" 1
410 1 30 LEU HA 1 30 LEU QD . . 3.510 2.307 2.186 2.423 . 0 0 "[ . 1 .]" 1
411 1 30 LEU HA 1 33 LEU QD . . 4.350 3.191 2.978 3.701 . 0 0 "[ . 1 .]" 1
412 1 30 LEU QB 1 31 PRO QD . . 3.250 2.107 2.082 2.142 . 0 0 "[ . 1 .]" 1
413 1 30 LEU QD 1 31 PRO QD . . 4.190 3.264 2.911 3.495 . 0 0 "[ . 1 .]" 1
414 1 31 PRO QB 1 32 ILE H . . 3.930 3.267 3.148 3.761 . 0 0 "[ . 1 .]" 1
415 1 31 PRO QD 1 32 ILE H . . 4.320 2.871 2.759 3.027 . 0 0 "[ . 1 .]" 1
416 1 31 PRO QD 1 32 ILE MD . . 4.270 3.710 2.900 4.592 0.322 9 0 "[ . 1 .]" 1
417 1 32 ILE H 1 32 ILE QG . . 3.570 2.480 1.955 2.870 . 0 0 "[ . 1 .]" 1
418 1 32 ILE HA 1 32 ILE QG . . 3.730 2.466 2.363 2.608 . 0 0 "[ . 1 .]" 1
419 1 33 LEU H 1 33 LEU QD . . 4.060 3.735 3.702 3.834 . 0 0 "[ . 1 .]" 1
420 1 33 LEU HA 1 33 LEU QD . . 3.330 2.171 2.111 2.239 . 0 0 "[ . 1 .]" 1
421 1 33 LEU QD 1 34 ASN HA . . 4.840 4.329 2.927 4.655 . 0 0 "[ . 1 .]" 1
422 1 33 LEU QD 1 36 HIS H . . 5.100 4.141 4.007 4.364 . 0 0 "[ . 1 .]" 1
423 1 33 LEU QD 1 36 HIS QB . . 3.910 2.431 2.173 2.767 . 0 0 "[ . 1 .]" 1
424 1 33 LEU QD 1 36 HIS HD2 . . 3.710 3.543 3.190 3.872 0.162 5 0 "[ . 1 .]" 1
425 1 33 LEU QD 1 37 GLN QG . . 5.000 3.575 2.676 4.496 . 0 0 "[ . 1 .]" 1
426 1 33 LEU QD 1 37 GLN QE . . 4.190 2.788 2.208 4.109 . 0 0 "[ . 1 .]" 1
427 1 34 ASN HA 1 37 GLN QE . . 5.340 5.453 4.613 5.972 0.632 15 2 "[ . - +]" 1
428 1 34 ASN QB 1 37 GLN QB . . 4.980 4.395 4.008 4.721 . 0 0 "[ . 1 .]" 1
429 1 34 ASN QD 1 35 GLN H . . 5.250 4.712 2.700 5.277 0.027 3 0 "[ . 1 .]" 1
430 1 35 GLN H 1 35 GLN QE . . 5.340 5.217 4.901 5.516 0.176 2 0 "[ . 1 .]" 1
431 1 35 GLN H 1 38 GLU QG . . 4.370 4.879 4.510 5.419 1.049 13 7 "[* .* *- +**]" 1
432 1 36 HIS H 1 38 GLU QG . . 4.880 5.249 4.558 5.995 1.115 15 8 "[* .* **-**+]" 1
433 1 36 HIS QB 1 37 GLN H . . 3.570 2.553 2.449 2.611 . 0 0 "[ . 1 .]" 1
434 1 36 HIS HD2 1 37 GLN QB . . 5.190 4.757 4.198 5.357 0.167 3 0 "[ . 1 .]" 1
435 1 36 HIS HD2 1 37 GLN QE . . 3.900 4.105 3.194 4.967 1.067 3 6 "[ *+*. -** .]" 1
436 1 36 HIS HD2 1 40 CYS QB . . 3.320 2.947 2.411 3.813 0.493 12 0 "[ . 1 .]" 1
437 1 37 GLN H 1 38 GLU QG . . 4.820 4.636 4.340 4.844 0.024 11 0 "[ . 1 .]" 1
438 1 37 GLN HA 1 40 CYS QB . . 3.620 2.914 2.458 3.195 . 0 0 "[ . 1 .]" 1
439 1 37 GLN QB 1 38 GLU H . . 3.290 2.563 2.460 2.722 . 0 0 "[ . 1 .]" 1
440 1 38 GLU H 1 38 GLU QB . . 3.230 2.522 2.426 2.599 . 0 0 "[ . 1 .]" 1
441 1 38 GLU QB 1 39 LYS H . . 3.820 3.075 2.544 3.645 . 0 0 "[ . 1 .]" 1
442 1 38 GLU QG 1 39 LYS H . . 3.840 3.350 2.346 4.261 0.421 14 0 "[ . 1 .]" 1
443 1 39 LYS H 1 40 CYS QB . . 4.990 4.352 4.189 4.723 . 0 0 "[ . 1 .]" 1
444 1 39 LYS H 1 41 ARG QB . . 4.780 4.867 4.680 5.095 0.315 14 0 "[ . 1 .]" 1
445 1 41 ARG QB 1 44 ALA MB . . 5.230 4.421 4.088 4.606 . 0 0 "[ . 1 .]" 1
446 1 42 TRP HE3 1 43 LEU QB . . 4.710 3.408 2.834 4.549 . 0 0 "[ . 1 .]" 1
447 1 42 TRP HE3 1 43 LEU QD . . 3.960 3.103 2.463 3.966 0.006 5 0 "[ . 1 .]" 1
448 1 42 TRP HZ3 1 43 LEU QD . . 4.020 3.078 2.371 4.163 0.143 10 0 "[ . 1 .]" 1
449 1 43 LEU H 1 43 LEU QD . . 3.940 3.580 3.275 3.745 . 0 0 "[ . 1 .]" 1
450 1 43 LEU HA 1 43 LEU QD . . 3.380 2.208 2.025 3.042 . 0 0 "[ . 1 .]" 1
451 1 43 LEU QB 1 44 ALA H . . 3.390 2.532 2.403 2.712 . 0 0 "[ . 1 .]" 1
452 1 43 LEU QB 1 44 ALA MB . . 5.340 3.829 3.733 3.951 . 0 0 "[ . 1 .]" 1
453 1 43 LEU QB 1 45 SER H . . 4.900 4.791 4.702 4.998 0.098 14 0 "[ . 1 .]" 1
454 1 50 GLN HA 1 51 VAL QG . . 3.940 3.591 3.121 4.100 0.160 13 0 "[ . 1 .]" 1
455 1 51 VAL H 1 51 VAL QG . . 4.250 2.022 1.894 2.400 . 0 0 "[ . 1 .]" 1
456 1 51 VAL QG 1 52 ARG H . . 4.480 3.134 2.699 3.439 . 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 24
_Distance_constraint_stats_list.Viol_count 110
_Distance_constraint_stats_list.Viol_total 230.872
_Distance_constraint_stats_list.Viol_max 0.407
_Distance_constraint_stats_list.Viol_rms 0.0841
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0428
_Distance_constraint_stats_list.Viol_average_violations_only 0.1399
_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 19 ARG 0.015 0.010 5 0 "[ . 1 .]"
1 28 LEU 0.015 0.010 5 0 "[ . 1 .]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 34 ASN 4.032 0.222 9 0 "[ . 1 .]"
1 35 GLN 6.787 0.407 11 0 "[ . 1 .]"
1 36 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 37 GLN 2.401 0.221 3 0 "[ . 1 .]"
1 38 GLU 4.178 0.222 9 0 "[ . 1 .]"
1 39 LYS 7.310 0.407 11 0 "[ . 1 .]"
1 40 CYS 0.335 0.131 7 0 "[ . 1 .]"
1 41 ARG 2.457 0.221 3 0 "[ . 1 .]"
1 42 TRP 0.357 0.077 7 0 "[ . 1 .]"
1 43 LEU 1.408 0.336 2 0 "[ . 1 .]"
1 44 ALA 0.335 0.131 7 0 "[ . 1 .]"
1 45 SER 0.056 0.052 13 0 "[ . 1 .]"
1 46 SER 0.212 0.077 7 0 "[ . 1 .]"
1 47 LYS 0.885 0.336 2 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 19 ARG H 1 28 LEU O . . 2.000 1.929 1.882 2.010 0.010 5 0 "[ . 1 .]" 2
2 1 19 ARG N 1 28 LEU O . . 3.000 2.920 2.864 3.006 0.006 5 0 "[ . 1 .]" 2
3 1 33 LEU O 1 37 GLN H . . 2.000 1.823 1.755 1.883 . 0 0 "[ . 1 .]" 2
4 1 33 LEU O 1 37 GLN N . . 3.000 2.821 2.758 2.871 . 0 0 "[ . 1 .]" 2
5 1 34 ASN O 1 38 GLU H . . 2.000 2.133 2.023 2.219 0.219 9 0 "[ . 1 .]" 2
6 1 34 ASN O 1 38 GLU N . . 3.000 3.136 3.013 3.222 0.222 9 0 "[ . 1 .]" 2
7 1 35 GLN O 1 39 LYS H . . 2.000 2.237 2.102 2.407 0.407 11 0 "[ . 1 .]" 2
8 1 35 GLN O 1 39 LYS N . . 3.000 3.216 3.083 3.402 0.402 11 0 "[ . 1 .]" 2
9 1 36 HIS O 1 40 CYS H . . 2.000 1.830 1.778 1.936 . 0 0 "[ . 1 .]" 2
10 1 36 HIS O 1 40 CYS N . . 3.000 2.831 2.781 2.948 . 0 0 "[ . 1 .]" 2
11 1 37 GLN O 1 41 ARG H . . 2.000 2.090 1.971 2.221 0.221 3 0 "[ . 1 .]" 2
12 1 37 GLN O 1 41 ARG N . . 3.000 3.055 2.944 3.164 0.164 3 0 "[ . 1 .]" 2
13 1 38 GLU O 1 42 TRP H . . 2.000 1.970 1.868 2.058 0.058 10 0 "[ . 1 .]" 2
14 1 38 GLU O 1 42 TRP N . . 3.000 2.943 2.836 3.041 0.041 10 0 "[ . 1 .]" 2
15 1 39 LYS O 1 43 LEU H . . 2.000 1.946 1.865 2.261 0.261 7 0 "[ . 1 .]" 2
16 1 39 LYS O 1 43 LEU N . . 3.000 2.950 2.855 3.262 0.262 7 0 "[ . 1 .]" 2
17 1 40 CYS O 1 44 ALA H . . 2.000 1.979 1.902 2.131 0.131 7 0 "[ . 1 .]" 2
18 1 40 CYS O 1 44 ALA N . . 3.000 2.973 2.895 3.114 0.114 7 0 "[ . 1 .]" 2
19 1 41 ARG O 1 45 SER H . . 2.000 1.949 1.871 2.052 0.052 13 0 "[ . 1 .]" 2
20 1 41 ARG O 1 45 SER N . . 3.000 2.910 2.837 2.989 . 0 0 "[ . 1 .]" 2
21 1 42 TRP O 1 46 SER H . . 2.000 1.947 1.859 2.077 0.077 7 0 "[ . 1 .]" 2
22 1 42 TRP O 1 46 SER N . . 3.000 2.918 2.838 3.029 0.029 7 0 "[ . 1 .]" 2
23 1 43 LEU O 1 47 LYS H . . 2.000 2.011 1.865 2.336 0.336 2 0 "[ . 1 .]" 2
24 1 43 LEU O 1 47 LYS N . . 3.000 2.903 2.821 3.041 0.041 13 0 "[ . 1 .]" 2
stop_
save_
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