NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633209 |
6e5j   |
30498 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6e5j
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 325
_Distance_constraint_stats_list.Viol_count 402
_Distance_constraint_stats_list.Viol_total 1748.079
_Distance_constraint_stats_list.Viol_max 1.842
_Distance_constraint_stats_list.Viol_rms 0.1998
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0538
_Distance_constraint_stats_list.Viol_average_violations_only 0.4348
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASN 0.000 0.000 . 0 "[ . 1]"
1 2 ASP 0.000 0.000 . 0 "[ . 1]"
1 3 B3K 0.000 0.000 . 0 "[ . 1]"
1 4 CYS 6.761 1.842 7 2 "[ . + -1]"
1 5 LYS 5.474 0.994 6 3 "[ - .+ * 1]"
1 6 B3E 0.000 0.000 . 0 "[ . 1]"
1 7 LEU 10.175 0.571 9 1 "[ . +1]"
1 8 LYS 7.768 0.994 6 3 "[ - .+ * 1]"
1 9 B3K 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 5.796 0.772 4 2 "[ +. - 1]"
1 11 TYR 20.498 1.402 7 7 "[ -*.*+***]"
1 12 ABA 0.000 0.000 . 0 "[ . 1]"
1 13 GLY 4.768 1.402 7 3 "[ - . +* 1]"
1 14 CYS 4.894 1.073 10 6 "[* *** -+]"
1 15 GLU 5.486 0.668 1 3 "[+* . - 1]"
1 16 MVA 65.189 1.739 2 10 [*+******-*]
1 17 ARG 10.901 1.102 7 6 "[ ***.*+ -1]"
1 18 CYS 22.999 1.842 7 9 "[* -***+***]"
1 19 ASP 4.750 0.553 9 2 "[- . +1]"
1 20 DPR 1.863 0.179 1 0 "[ . 1]"
1 21 PRO 3.310 0.196 7 0 "[ . 1]"
1 22 ARG 7.605 0.936 10 3 "[*- . +]"
1 23 TYR 33.263 1.809 10 9 [-***.****+]
1 24 GLU 22.780 1.592 10 8 "[** ** *-*+]"
1 25 MVA 84.714 1.809 10 10 [*******-*+]
1 26 HIS 9.120 1.002 4 6 "[***+- * 1]"
1 27 CYS 0.515 0.239 5 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 15 GLU H 1 16 MVA HG11 3.311 . 4.682 4.547 4.038 5.008 0.326 4 0 "[ . 1]" 1
2 1 14 CYS H 1 16 MVA HG11 3.573 . 5.168 4.843 4.324 5.270 0.102 9 0 "[ . 1]" 1
3 1 16 MVA HB 1 16 MVA HG11 1.987 . 2.481 2.205 1.949 2.637 0.156 9 0 "[ . 1]" 1
4 1 11 TYR H 1 16 MVA HG11 3.549 . 5.124 4.921 3.905 5.507 0.383 10 0 "[ . 1]" 1
5 1 16 MVA HG11 1 17 ARG H 3.200 . 4.480 4.766 4.348 5.305 0.825 6 3 "[ *- .+ 1]" 1
6 1 7 LEU QD 1 8 LYS H 3.970 . 5.940 3.903 3.645 4.117 . 0 0 "[ . 1]" 1
7 1 7 LEU QD 1 8 LYS H 3.473 . 4.981 4.039 3.884 4.159 . 0 0 "[ . 1]" 1
8 1 16 MVA HB 1 16 MVA HG21 2.222 . 2.839 2.363 1.967 2.979 0.140 6 0 "[ . 1]" 1
9 1 8 LYS HG3 1 18 CYS H 3.755 . 5.518 4.393 3.629 5.122 . 0 0 "[ . 1]" 1
10 1 8 LYS HB2 1 18 CYS H 3.262 . 4.592 3.873 3.616 4.301 . 0 0 "[ . 1]" 1
11 1 7 LEU HB3 1 8 LYS H 2.452 . 3.203 2.446 2.353 2.559 . 0 0 "[ . 1]" 1
12 1 16 MVA HB 1 17 ARG H 3.333 . 4.721 3.833 3.691 3.944 . 0 0 "[ . 1]" 1
13 1 19 ASP H 1 20 DPR HB3 3.951 . 5.903 4.834 3.932 6.075 0.172 2 0 "[ . 1]" 1
14 1 14 CYS QB 1 26 HIS H 3.286 . 4.636 3.672 3.332 4.508 . 0 0 "[ . 1]" 1
15 1 14 CYS QB 1 15 GLU H 2.476 . 3.242 2.242 1.950 2.412 . 0 0 "[ . 1]" 1
16 1 11 TYR HB2 1 16 MVA HG11 2.857 . 3.877 3.218 2.072 3.985 0.108 9 0 "[ . 1]" 1
17 1 10 ARG H 1 11 TYR HB2 3.464 . 4.964 4.129 4.022 4.222 . 0 0 "[ . 1]" 1
18 1 8 LYS H 1 11 TYR HB2 3.913 . 5.827 4.809 4.542 5.202 . 0 0 "[ . 1]" 1
19 1 2 ASP QB 1 3 B3K HB 3.276 . 4.618 3.195 2.880 3.656 . 0 0 "[ . 1]" 1
20 1 4 CYS H 1 5 LYS QE 4.016 . 6.032 4.476 3.999 5.511 . 0 0 "[ . 1]" 1
21 1 11 TYR HB3 1 16 MVA HG11 2.630 . 3.495 3.002 2.595 3.674 0.179 9 0 "[ . 1]" 1
22 1 15 GLU H 1 26 HIS HB3 3.243 . 4.558 4.356 3.745 4.738 0.180 6 0 "[ . 1]" 1
23 1 17 ARG H 1 18 CYS QB 3.595 . 5.211 5.001 4.749 5.397 0.186 5 0 "[ . 1]" 1
24 1 5 LYS HA 1 18 CYS QB 3.226 . 4.527 4.694 3.899 5.521 0.994 6 3 "[ - .+ * 1]" 1
25 1 8 LYS HA 1 11 TYR QD 3.061 . 4.232 3.782 3.371 4.317 0.085 4 0 "[ . 1]" 1
26 1 4 CYS HA 1 5 LYS H 2.337 . 3.020 3.274 3.162 3.387 0.367 9 0 "[ . 1]" 1
27 1 20 DPR HB2 1 21 PRO HA 3.217 . 4.511 3.638 3.608 3.656 . 0 0 "[ . 1]" 1
28 1 16 MVA HB 1 25 MVA HA 2.732 . 3.665 2.312 2.268 2.354 . 0 0 "[ . 1]" 1
29 1 25 MVA HA 1 26 HIS HD2 3.413 . 4.869 3.675 3.147 4.002 . 0 0 "[ . 1]" 1
30 1 18 CYS HA 1 18 CYS QB 2.096 . 2.645 2.231 2.127 2.312 . 0 0 "[ . 1]" 1
31 1 16 MVA HA 1 16 MVA HG11 2.333 . 3.013 3.551 3.143 4.040 1.027 6 6 "[ *-**+ *1]" 1
32 1 16 MVA HA 1 26 HIS HB2 2.943 . 4.026 3.690 3.105 4.166 0.140 3 0 "[ . 1]" 1
33 1 19 ASP HA 1 22 ARG H 3.861 . 5.724 4.436 4.382 4.498 . 0 0 "[ . 1]" 1
34 1 19 ASP HA 1 20 DPR HG3 3.422 . 4.886 3.856 3.820 3.883 . 0 0 "[ . 1]" 1
35 1 19 ASP HA 1 23 TYR QD 3.582 . 5.186 5.621 5.553 5.739 0.553 9 2 "[- . +1]" 1
36 1 5 LYS H 1 23 TYR QE 3.761 . 5.529 4.639 4.324 5.202 . 0 0 "[ . 1]" 1
37 1 10 ARG H 1 12 ABA H 3.322 . 4.701 3.796 3.674 4.028 . 0 0 "[ . 1]" 1
38 1 3 B3K HB 1 7 LEU H 2.652 . 3.531 2.615 2.486 2.712 . 0 0 "[ . 1]" 1
39 1 6 B3E HB 1 7 LEU H 2.581 . 3.413 2.767 2.739 2.780 . 0 0 "[ . 1]" 1
40 1 24 GLU H 1 25 MVA HG11 3.618 . 5.254 6.261 4.991 6.846 1.592 10 8 "[*- ** ***+]" 1
41 1 11 TYR QE 1 25 MVA HG11 3.111 . 4.321 4.139 3.405 5.001 0.680 9 1 "[ . +1]" 1
42 1 25 MVA HB 1 25 MVA HG11 2.314 . 2.984 2.614 2.413 3.013 0.029 4 0 "[ . 1]" 1
43 1 25 MVA HG11 1 26 HIS H 3.508 . 5.046 5.194 4.521 5.591 0.545 8 3 "[* - + 1]" 1
44 1 11 TYR QD 1 25 MVA HG11 3.281 . 4.627 4.680 3.839 5.283 0.656 3 3 "[ + . -*]" 1
45 1 25 MVA HG11 1 25 MVA HG21 1.976 . 2.464 3.336 2.423 3.764 1.300 6 8 "[*-**.+** *]" 1
46 1 25 MVA HG21 1 27 CYS H 3.685 . 5.382 4.940 3.955 5.621 0.239 5 0 "[ . 1]" 1
47 1 25 MVA HG21 1 26 HIS H 2.737 . 3.674 3.672 3.050 4.676 1.002 4 3 "[ -+* 1]" 1
48 1 11 TYR QD 1 25 MVA HG21 2.666 . 3.555 3.516 2.772 4.152 0.597 6 1 "[ .+ 1]" 1
49 1 11 TYR QE 1 25 MVA HG21 2.981 . 4.092 4.290 3.162 5.234 1.142 7 4 "[ .*+ -*]" 1
50 1 9 B3K HB 1 16 MVA HG11 5.161 . 8.491 5.628 4.706 6.733 . 0 0 "[ . 1]" 1
51 1 8 LYS HA 1 16 MVA HG11 2.896 . 3.944 2.831 1.881 4.235 0.291 7 0 "[ . 1]" 1
52 1 7 LEU HA 1 7 LEU QD . . 3.536 2.034 1.942 2.072 0.035 4 0 "[ . 1]" 1
53 1 7 LEU QD 1 23 TYR QD 2.971 . 4.075 2.731 2.265 3.140 . 0 0 "[ . 1]" 1
54 1 7 LEU QD 1 23 TYR QE 3.286 . 4.636 2.988 2.835 3.286 . 0 0 "[ . 1]" 1
55 1 7 LEU H 1 7 LEU QD 3.579 . 5.180 3.040 2.275 3.177 . 0 0 "[ . 1]" 1
56 1 7 LEU QD 1 11 TYR QE 2.967 . 4.067 2.277 1.921 3.010 . 0 0 "[ . 1]" 1
57 1 7 LEU QD 1 11 TYR QD 3.049 . 4.211 3.392 2.679 3.904 . 0 0 "[ . 1]" 1
58 1 16 MVA HG21 1 17 ARG H 2.733 . 3.667 3.782 3.009 4.769 1.102 7 4 "[ *-. + *1]" 1
59 1 16 MVA HG21 1 24 GLU H 3.213 . 4.503 4.828 4.010 5.666 1.163 7 3 "[ -. + *1]" 1
60 1 10 ARG HA 1 10 ARG HG2 3.271 . 4.609 2.862 2.500 3.808 . 0 0 "[ . 1]" 1
61 1 10 ARG HE 1 10 ARG HG2 2.649 . 3.526 2.994 2.456 3.764 0.238 1 0 "[ . 1]" 1
62 1 10 ARG H 1 10 ARG HG2 3.217 . 4.511 3.653 2.374 4.606 0.095 7 0 "[ . 1]" 1
63 1 10 ARG HA 1 10 ARG HG3 2.981 . 4.092 3.184 2.942 3.736 . 0 0 "[ . 1]" 1
64 1 10 ARG H 1 10 ARG HG3 3.405 . 4.854 2.976 2.217 4.478 . 0 0 "[ . 1]" 1
65 1 10 ARG HE 1 10 ARG HG3 3.799 . 5.603 2.765 2.465 3.649 . 0 0 "[ . 1]" 1
66 1 8 LYS H 1 8 LYS HG2 3.291 . 4.645 4.522 4.471 4.654 0.009 3 0 "[ . 1]" 1
67 1 5 LYS H 1 5 LYS HG2 3.122 . 4.340 3.140 2.017 3.610 . 0 0 "[ . 1]" 1
68 1 7 LEU H 1 7 LEU HG 2.945 . 4.029 2.590 2.315 4.020 . 0 0 "[ . 1]" 1
69 1 7 LEU HG 1 11 TYR QE 3.950 . 5.900 4.831 4.496 5.692 . 0 0 "[ . 1]" 1
70 1 10 ARG HB2 1 11 TYR H 2.810 . 3.797 2.993 2.441 3.917 0.120 4 0 "[ . 1]" 1
71 1 10 ARG H 1 10 ARG HB2 2.585 . 3.420 2.497 2.409 2.703 . 0 0 "[ . 1]" 1
72 1 10 ARG HB2 1 11 TYR QE 3.737 . 5.483 4.403 3.904 5.451 . 0 0 "[ . 1]" 1
73 1 10 ARG HB2 1 11 TYR QD 3.070 . 4.248 4.003 3.506 5.020 0.772 4 2 "[ +. - 1]" 1
74 1 17 ARG HE 1 17 ARG HG3 3.333 . 4.721 3.032 2.498 3.815 . 0 0 "[ . 1]" 1
75 1 17 ARG H 1 17 ARG HG3 3.316 . 4.691 3.077 2.609 4.081 . 0 0 "[ . 1]" 1
76 1 17 ARG HG3 1 26 HIS HD2 4.316 . 6.645 5.291 4.399 6.285 . 0 0 "[ . 1]" 1
77 1 7 LEU H 1 7 LEU HB2 2.580 . 3.412 2.454 2.269 2.519 . 0 0 "[ . 1]" 1
78 1 7 LEU HB2 1 8 LYS H 4.156 . 6.315 2.561 2.343 2.716 . 0 0 "[ . 1]" 1
79 1 22 ARG H 1 22 ARG QG 2.725 . 3.653 2.797 2.523 3.038 . 0 0 "[ . 1]" 1
80 1 22 ARG QD 1 22 ARG QG 2.378 . 3.085 2.043 1.979 2.091 . 0 0 "[ . 1]" 1
81 1 17 ARG HG2 1 18 CYS H 3.580 . 5.182 4.628 4.065 5.283 0.101 10 0 "[ . 1]" 1
82 1 22 ARG QG 1 23 TYR H 3.239 . 4.550 4.484 4.322 4.626 0.076 9 0 "[ . 1]" 1
83 1 17 ARG QD 1 17 ARG HG2 2.630 . 3.495 2.251 2.169 2.353 . 0 0 "[ . 1]" 1
84 1 17 ARG HE 1 17 ARG HG2 3.455 . 4.947 3.188 2.507 3.759 . 0 0 "[ . 1]" 1
85 1 22 ARG HE 1 22 ARG QG 3.719 . 5.448 2.412 2.246 2.731 . 0 0 "[ . 1]" 1
86 1 17 ARG H 1 17 ARG HG2 3.248 . 4.567 3.702 2.623 4.244 . 0 0 "[ . 1]" 1
87 1 10 ARG HB3 1 11 TYR H 3.115 . 4.328 3.552 2.601 3.962 . 0 0 "[ . 1]" 1
88 1 10 ARG H 1 10 ARG HB3 2.640 . 3.511 3.392 2.380 3.659 0.148 6 0 "[ . 1]" 1
89 1 10 ARG HB3 1 10 ARG HE 3.841 . 5.685 3.913 2.537 4.648 . 0 0 "[ . 1]" 1
90 1 5 LYS H 1 5 LYS QD 3.306 . 4.672 3.722 3.221 3.958 . 0 0 "[ . 1]" 1
91 1 17 ARG HB2 1 17 ARG QD 2.760 . 3.712 2.783 2.344 3.496 . 0 0 "[ . 1]" 1
92 1 17 ARG H 1 17 ARG HB2 2.605 . 3.453 2.591 2.520 2.733 . 0 0 "[ . 1]" 1
93 1 17 ARG HB2 1 24 GLU H 3.306 . 4.672 3.740 3.581 3.944 . 0 0 "[ . 1]" 1
94 1 7 LEU HB3 1 11 TYR QD 3.492 . 5.016 2.745 2.137 3.296 . 0 0 "[ . 1]" 1
95 1 7 LEU H 1 7 LEU HB3 2.559 . 3.377 3.604 3.539 3.643 0.266 5 0 "[ . 1]" 1
96 1 5 LYS H 1 5 LYS HB2 2.587 . 3.424 2.536 2.373 2.642 . 0 0 "[ . 1]" 1
97 1 5 LYS H 1 5 LYS HB3 2.779 . 3.745 3.599 3.588 3.626 . 0 0 "[ . 1]" 1
98 1 8 LYS H 1 8 LYS HB3 2.830 . 3.831 2.622 2.528 2.727 . 0 0 "[ . 1]" 1
99 1 17 ARG HB3 1 18 CYS H 2.880 . 3.917 3.376 2.458 3.824 . 0 0 "[ . 1]" 1
100 1 17 ARG HB3 1 17 ARG QD 2.671 . 3.563 2.715 2.355 3.183 . 0 0 "[ . 1]" 1
101 1 17 ARG H 1 17 ARG HB3 2.690 . 3.594 3.729 3.673 3.789 0.195 1 0 "[ . 1]" 1
102 1 22 ARG QB 1 22 ARG HE 3.020 . 4.160 3.150 1.942 4.042 . 0 0 "[ . 1]" 1
103 1 22 ARG QB 1 23 TYR H 2.696 . 3.604 2.985 2.622 3.354 . 0 0 "[ . 1]" 1
104 1 19 ASP H 1 22 ARG QB 3.085 . 4.275 3.236 2.897 3.800 . 0 0 "[ . 1]" 1
105 1 22 ARG H 1 22 ARG QB 2.259 . 2.897 2.434 2.331 2.535 . 0 0 "[ . 1]" 1
106 1 22 ARG QB 1 22 ARG QD 2.728 . 3.658 2.596 2.328 2.913 . 0 0 "[ . 1]" 1
107 1 24 GLU H 1 24 GLU HB2 2.578 . 3.409 2.487 2.352 2.844 . 0 0 "[ . 1]" 1
108 1 21 PRO HD3 1 21 PRO HG2 2.462 . 3.220 2.969 2.959 2.980 . 0 0 "[ . 1]" 1
109 1 21 PRO HD2 1 21 PRO HG2 2.600 . 3.445 2.292 2.285 2.301 . 0 0 "[ . 1]" 1
110 1 20 DPR HB2 1 20 DPR HD2 2.859 . 3.881 2.975 2.955 2.991 . 0 0 "[ . 1]" 1
111 1 20 DPR HB2 1 20 DPR HD3 3.188 . 4.459 3.882 3.866 3.889 . 0 0 "[ . 1]" 1
112 1 17 ARG H 1 24 GLU HB3 2.908 . 3.965 3.586 2.738 3.947 . 0 0 "[ . 1]" 1
113 1 24 GLU H 1 24 GLU HB3 3.034 . 4.185 3.535 2.647 3.735 . 0 0 "[ . 1]" 1
114 1 24 GLU HB3 1 26 HIS HD2 4.012 . 6.024 3.806 2.926 4.613 . 0 0 "[ . 1]" 1
115 1 20 DPR HD3 1 20 DPR HG2 2.511 . 3.299 2.690 2.680 2.696 . 0 0 "[ . 1]" 1
116 1 20 DPR HD2 1 20 DPR HG2 2.701 . 3.613 2.312 2.307 2.320 . 0 0 "[ . 1]" 1
117 1 21 PRO HD2 1 21 PRO HG3 2.416 . 3.145 2.733 2.711 2.752 . 0 0 "[ . 1]" 1
118 1 21 PRO HD3 1 21 PRO HG3 2.604 . 3.452 2.293 2.286 2.303 . 0 0 "[ . 1]" 1
119 1 21 PRO HG3 1 22 ARG H 3.200 . 4.480 4.459 4.330 4.561 0.081 5 0 "[ . 1]" 1
120 1 15 GLU H 1 15 GLU QB 2.518 . 3.311 2.402 2.323 2.480 . 0 0 "[ . 1]" 1
121 1 15 GLU QB 1 26 HIS H 2.930 . 4.003 2.816 2.651 2.963 . 0 0 "[ . 1]" 1
122 1 20 DPR HD3 1 20 DPR HG3 2.736 . 3.672 2.306 2.300 2.314 . 0 0 "[ . 1]" 1
123 1 20 DPR HD2 1 20 DPR HG3 2.485 . 3.257 2.988 2.984 2.994 . 0 0 "[ . 1]" 1
124 1 8 LYS HA 1 16 MVA HB 3.618 . 5.254 3.948 3.480 4.385 . 0 0 "[ . 1]" 1
125 1 21 PRO QB 1 21 PRO HD2 2.945 . 4.029 3.510 3.505 3.514 . 0 0 "[ . 1]" 1
126 1 21 PRO QB 1 22 ARG H 3.828 . 5.660 3.686 3.576 3.759 . 0 0 "[ . 1]" 1
127 1 21 PRO QB 1 21 PRO HD3 3.464 . 4.964 2.931 2.885 2.963 . 0 0 "[ . 1]" 1
128 1 20 DPR HB3 1 20 DPR HD2 3.322 . 4.701 3.900 3.888 3.909 . 0 0 "[ . 1]" 1
129 1 20 DPR HB3 1 20 DPR HD3 3.184 . 4.452 4.037 4.031 4.047 . 0 0 "[ . 1]" 1
130 1 24 GLU H 1 24 GLU QG 2.969 . 4.071 2.837 2.318 4.131 0.060 2 0 "[ . 1]" 1
131 1 20 DPR HB3 1 21 PRO HD2 3.105 . 4.310 4.250 4.117 4.370 0.060 7 0 "[ . 1]" 1
132 1 20 DPR HB3 1 21 PRO HD3 3.374 . 4.797 3.453 3.144 3.675 . 0 0 "[ . 1]" 1
133 1 15 GLU H 1 15 GLU HG3 3.217 . 4.511 3.436 2.463 3.953 . 0 0 "[ . 1]" 1
134 1 15 GLU HG3 1 26 HIS HB2 3.055 . 4.221 3.975 3.572 4.885 0.664 2 1 "[ + . 1]" 1
135 1 14 CYS H 1 14 CYS QB 2.870 . 3.168 2.589 2.426 2.721 . 0 0 "[ . 1]" 1
136 1 14 CYS QB 1 25 MVA HG21 2.482 . 3.252 3.118 2.503 3.854 0.602 1 1 "[+ . 1]" 1
137 1 14 CYS QB 1 27 CYS H 3.902 . 5.805 4.021 3.690 5.035 . 0 0 "[ . 1]" 1
138 1 19 ASP H 1 19 ASP HB2 2.837 . 3.843 3.045 2.570 3.339 . 0 0 "[ . 1]" 1
139 1 19 ASP HB2 1 20 DPR HD3 3.959 . 5.918 4.464 4.289 4.782 . 0 0 "[ . 1]" 1
140 1 19 ASP HB3 1 20 DPR HD3 4.149 . 6.300 4.611 4.066 4.746 . 0 0 "[ . 1]" 1
141 1 11 TYR HB2 1 11 TYR QD 2.354 . 3.047 2.287 2.269 2.319 . 0 0 "[ . 1]" 1
142 1 11 TYR H 1 11 TYR HB2 2.493 . 3.270 2.428 2.358 2.540 . 0 0 "[ . 1]" 1
143 1 2 ASP H 1 2 ASP QB 2.884 . 3.923 2.527 2.274 2.849 . 0 0 "[ . 1]" 1
144 1 11 TYR HB2 1 14 CYS QB 2.964 . 4.062 3.691 3.469 4.024 . 0 0 "[ . 1]" 1
145 1 19 ASP H 1 19 ASP HB3 2.626 . 3.488 2.920 2.710 3.718 0.230 6 0 "[ . 1]" 1
146 1 19 ASP HB3 1 22 ARG H 3.530 . 5.088 3.937 3.663 4.617 . 0 0 "[ . 1]" 1
147 1 7 LEU QD 1 23 TYR QB 2.989 . 4.106 2.769 2.414 3.186 . 0 0 "[ . 1]" 1
148 1 16 MVA HG21 1 23 TYR QB 2.528 . 3.327 4.343 3.389 5.066 1.739 2 8 "[*+**.** -*]" 1
149 1 23 TYR QB 1 23 TYR QD 2.129 . 2.696 2.133 2.130 2.136 . 0 0 "[ . 1]" 1
150 1 23 TYR QB 1 23 TYR QE 2.862 . 3.886 3.931 3.928 3.936 0.050 10 0 "[ . 1]" 1
151 1 23 TYR H 1 23 TYR QB 2.474 . 3.239 2.681 2.522 2.802 . 0 0 "[ . 1]" 1
152 1 23 TYR QB 1 24 GLU H 2.610 . 3.461 3.463 3.137 3.798 0.337 7 0 "[ . 1]" 1
153 1 23 TYR QB 1 25 MVA HG11 2.943 . 4.026 4.732 4.189 5.835 1.809 10 4 "[ *. -*+]" 1
154 1 4 CYS QB 1 18 CYS QB 2.870 . 3.900 2.616 2.027 4.118 0.218 7 0 "[ . 1]" 1
155 1 4 CYS H 1 4 CYS QB 2.531 . 3.332 2.377 2.262 2.535 . 0 0 "[ . 1]" 1
156 1 4 CYS QB 1 5 LYS H 3.226 . 4.156 2.583 2.330 2.986 . 0 0 "[ . 1]" 1
157 1 4 CYS QB 1 18 CYS H 3.375 . 4.798 4.979 4.328 6.640 1.842 7 1 "[ . + 1]" 1
158 1 4 CYS QB 1 23 TYR QE 3.477 . 4.989 3.895 2.570 4.709 . 0 0 "[ . 1]" 1
159 1 27 CYS H 1 27 CYS HB2 2.482 . 3.252 2.641 2.444 3.148 . 0 0 "[ . 1]" 1
160 1 18 CYS QB 1 20 DPR HD2 3.345 . 4.743 3.565 3.097 4.133 . 0 0 "[ . 1]" 1
161 1 18 CYS QB 1 19 ASP H 3.101 . 4.010 3.482 2.935 4.004 . 0 0 "[ . 1]" 1
162 1 18 CYS H 1 18 CYS QB 2.524 . 3.320 2.586 2.341 3.083 . 0 0 "[ . 1]" 1
163 1 1 ASN QB 1 2 ASP H 3.115 . 4.328 3.281 2.522 3.923 . 0 0 "[ . 1]" 1
164 1 10 ARG H 1 10 ARG HD3 4.320 . 6.653 4.683 3.429 4.948 . 0 0 "[ . 1]" 1
165 1 1 ASN QB 1 1 ASN HD22 3.286 . 4.636 3.230 3.210 3.298 . 0 0 "[ . 1]" 1
166 1 11 TYR HB3 1 11 TYR QD 2.394 . 3.110 2.609 2.497 2.706 . 0 0 "[ . 1]" 1
167 1 11 TYR H 1 11 TYR HB3 2.842 . 3.852 3.625 3.594 3.682 . 0 0 "[ . 1]" 1
168 1 11 TYR HB3 1 14 CYS QB 2.582 . 3.415 2.092 1.876 2.392 . 0 0 "[ . 1]" 1
169 1 11 TYR HB3 1 14 CYS H 3.388 . 4.823 3.598 3.308 3.817 . 0 0 "[ . 1]" 1
170 1 26 HIS H 1 26 HIS HB3 2.657 . 3.540 3.744 3.695 3.784 0.244 8 0 "[ . 1]" 1
171 1 17 ARG H 1 17 ARG QD 4.201 . 6.408 4.144 3.511 4.672 . 0 0 "[ . 1]" 1
172 1 26 HIS HB3 1 26 HIS HD2 3.180 . 4.444 3.877 3.793 3.958 . 0 0 "[ . 1]" 1
173 1 26 HIS HB3 1 27 CYS H 3.354 . 4.760 3.584 3.345 3.726 . 0 0 "[ . 1]" 1
174 1 27 CYS H 1 27 CYS HB3 2.962 . 4.058 3.432 2.851 3.716 . 0 0 "[ . 1]" 1
175 1 22 ARG QD 1 23 TYR QE 3.598 . 5.216 5.711 5.417 6.152 0.936 10 3 "[*- . +]" 1
176 1 22 ARG QD 1 23 TYR QD 3.457 . 4.951 4.944 4.597 5.387 0.436 10 0 "[ . 1]" 1
177 1 26 HIS H 1 26 HIS HB2 2.597 . 3.440 2.607 2.506 2.668 . 0 0 "[ . 1]" 1
178 1 26 HIS HB2 1 26 HIS HD2 3.180 . 4.444 2.803 2.719 2.966 . 0 0 "[ . 1]" 1
179 1 26 HIS HB2 1 27 CYS H 3.316 . 4.691 4.323 4.249 4.377 . 0 0 "[ . 1]" 1
180 1 18 CYS QB 1 23 TYR QE 4.096 . 6.193 3.626 2.682 4.775 . 0 0 "[ . 1]" 1
181 1 18 CYS QB 1 23 TYR QD 3.803 . 5.611 2.840 1.998 3.279 . 0 0 "[ . 1]" 1
182 1 15 GLU QB 1 26 HIS HB2 2.011 . 2.517 2.194 1.895 2.369 . 0 0 "[ . 1]" 1
183 1 16 MVA HG21 1 18 CYS QB 3.007 . 4.137 4.500 3.444 5.497 1.360 5 5 "[ -*+ **1]" 1
184 1 14 CYS QB 1 15 GLU H 3.023 . 4.165 2.472 1.999 3.528 . 0 0 "[ . 1]" 1
185 1 11 TYR H 1 14 CYS QB 4.006 . 6.012 5.310 5.043 5.548 . 0 0 "[ . 1]" 1
186 1 14 CYS QB 1 16 MVA HG11 3.243 . 4.558 4.798 4.130 5.631 1.073 10 5 "[ *** -+]" 1
187 1 14 CYS QB 1 26 HIS H 3.724 . 5.457 3.795 3.368 5.128 . 0 0 "[ . 1]" 1
188 1 11 TYR QD 1 14 CYS QB 3.606 . 5.232 3.245 2.810 3.840 . 0 0 "[ . 1]" 1
189 1 19 ASP H 1 20 DPR HD2 3.366 . 4.783 3.742 3.504 4.176 . 0 0 "[ . 1]" 1
190 1 20 DPR HD2 1 20 DPR HD3 1.886 . 2.331 1.775 1.774 1.776 . 0 0 "[ . 1]" 1
191 1 21 PRO HD2 1 22 ARG H 3.262 . 4.592 2.751 2.655 2.813 . 0 0 "[ . 1]" 1
192 1 19 ASP H 1 20 DPR HD3 3.886 . 5.773 4.291 4.092 4.541 . 0 0 "[ . 1]" 1
193 1 13 GLY HA2 1 14 CYS H 2.962 . 4.058 3.173 2.939 3.484 . 0 0 "[ . 1]" 1
194 1 13 GLY H 1 13 GLY HA2 2.392 . 3.107 2.877 2.530 2.953 . 0 0 "[ . 1]" 1
195 1 21 PRO HD3 1 22 ARG H 2.793 . 3.768 3.912 3.852 3.964 0.196 7 0 "[ . 1]" 1
196 1 13 GLY HA3 1 14 CYS H 2.979 . 4.088 3.329 2.866 3.508 . 0 0 "[ . 1]" 1
197 1 13 GLY H 1 13 GLY HA3 2.497 . 3.277 2.419 2.311 2.949 . 0 0 "[ . 1]" 1
198 1 10 ARG HA 1 12 ABA H 3.169 . 4.424 3.718 3.471 3.850 . 0 0 "[ . 1]" 1
199 1 8 LYS H 1 8 LYS HA 2.525 . 3.322 2.792 2.739 2.838 . 0 0 "[ . 1]" 1
200 1 7 LEU HA 1 10 ARG H 3.430 . 4.901 3.318 2.965 3.652 . 0 0 "[ . 1]" 1
201 1 7 LEU HA 1 8 LYS H 2.427 . 3.163 3.574 3.537 3.592 0.429 10 0 "[ . 1]" 1
202 1 7 LEU HA 1 11 TYR QD 3.286 . 4.636 3.118 2.424 3.708 . 0 0 "[ . 1]" 1
203 1 4 CYS HA 1 23 TYR QD 4.036 . 6.073 3.631 2.857 3.952 . 0 0 "[ . 1]" 1
204 1 4 CYS HA 1 8 LYS HB2 3.176 . 4.437 3.545 2.767 4.367 . 0 0 "[ . 1]" 1
205 1 4 CYS HA 1 4 CYS QB 2.579 . 3.410 2.367 2.332 2.398 . 0 0 "[ . 1]" 1
206 1 4 CYS H 1 4 CYS HA 2.740 . 3.679 2.850 2.814 2.884 . 0 0 "[ . 1]" 1
207 1 4 CYS HA 1 23 TYR QE 3.396 . 4.837 3.117 2.481 3.716 . 0 0 "[ . 1]" 1
208 1 1 ASN HA 1 2 ASP H 2.783 . 3.751 2.480 2.148 3.478 . 0 0 "[ . 1]" 1
209 1 4 CYS HA 1 7 LEU QD 3.301 . 4.663 4.253 3.569 5.234 0.571 9 1 "[ . +1]" 1
210 1 22 ARG HA 1 23 TYR QE 3.932 . 5.865 4.711 4.465 5.095 . 0 0 "[ . 1]" 1
211 1 22 ARG HA 1 23 TYR QD 3.226 . 4.527 3.730 3.365 4.157 . 0 0 "[ . 1]" 1
212 1 22 ARG HA 1 22 ARG QG 2.655 . 3.536 2.896 2.795 3.054 . 0 0 "[ . 1]" 1
213 1 22 ARG HA 1 22 ARG QB 2.361 . 3.058 2.393 2.339 2.441 . 0 0 "[ . 1]" 1
214 1 22 ARG HA 1 23 TYR H 2.180 . 2.774 2.162 2.057 2.266 . 0 0 "[ . 1]" 1
215 1 22 ARG H 1 22 ARG HA 2.705 . 3.619 2.934 2.922 2.941 . 0 0 "[ . 1]" 1
216 1 22 ARG HA 1 23 TYR QB 3.509 . 5.048 4.364 4.290 4.470 . 0 0 "[ . 1]" 1
217 1 21 PRO HA 1 22 ARG H 3.070 . 4.248 3.354 3.284 3.429 . 0 0 "[ . 1]" 1
218 1 21 PRO HA 1 21 PRO HD3 3.243 . 4.558 3.715 3.636 3.775 . 0 0 "[ . 1]" 1
219 1 21 PRO HA 1 21 PRO QB 2.328 . 3.006 2.183 2.178 2.188 . 0 0 "[ . 1]" 1
220 1 21 PRO HA 1 23 TYR QE 3.882 . 5.766 3.570 3.220 3.862 . 0 0 "[ . 1]" 1
221 1 21 PRO HA 1 21 PRO HD2 3.370 . 4.790 4.087 4.078 4.094 . 0 0 "[ . 1]" 1
222 1 2 ASP HA 1 5 LYS H 3.996 . 5.992 4.578 3.783 5.068 . 0 0 "[ . 1]" 1
223 1 17 ARG HA 1 17 ARG HB3 2.570 . 3.396 2.459 2.388 2.500 . 0 0 "[ . 1]" 1
224 1 17 ARG HA 1 17 ARG HB2 2.663 . 3.549 3.023 3.016 3.025 . 0 0 "[ . 1]" 1
225 1 17 ARG HA 1 18 CYS H 2.111 . 2.668 2.188 2.132 2.423 . 0 0 "[ . 1]" 1
226 1 17 ARG HA 1 17 ARG HG2 3.200 . 4.480 2.732 2.522 3.286 . 0 0 "[ . 1]" 1
227 1 17 ARG HA 1 17 ARG HG3 2.948 . 4.034 3.221 2.791 3.841 . 0 0 "[ . 1]" 1
228 1 17 ARG HA 1 18 CYS QB 3.628 . 5.273 4.210 4.035 4.570 . 0 0 "[ . 1]" 1
229 1 17 ARG H 1 17 ARG HA 2.776 . 3.740 2.943 2.932 2.948 . 0 0 "[ . 1]" 1
230 1 16 MVA HG21 1 17 ARG HA 3.548 . 5.122 5.016 3.924 5.889 0.767 7 3 "[ * . + -1]" 1
231 1 11 TYR HA 1 14 CYS H 3.981 . 5.962 3.837 3.666 4.127 . 0 0 "[ . 1]" 1
232 1 11 TYR HA 1 13 GLY H 3.922 . 5.845 3.628 3.336 5.466 . 0 0 "[ . 1]" 1
233 1 11 TYR HA 1 11 TYR QD 2.404 . 3.126 2.412 2.232 2.706 . 0 0 "[ . 1]" 1
234 1 11 TYR HA 1 12 ABA H 2.622 . 3.481 2.872 2.676 3.089 . 0 0 "[ . 1]" 1
235 1 11 TYR HA 1 11 TYR HB3 2.469 . 3.231 2.499 2.434 2.550 . 0 0 "[ . 1]" 1
236 1 11 TYR H 1 11 TYR HA 2.665 . 3.553 2.913 2.896 2.937 . 0 0 "[ . 1]" 1
237 1 11 TYR HA 1 14 CYS QB 3.895 . 5.792 3.451 3.034 3.948 . 0 0 "[ . 1]" 1
238 1 20 DPR HA 1 22 ARG H 3.188 . 4.459 3.583 3.465 3.741 . 0 0 "[ . 1]" 1
239 1 20 DPR HA 1 21 PRO HG3 3.034 . 4.185 4.344 4.329 4.364 0.179 1 0 "[ . 1]" 1
240 1 20 DPR HA 1 20 DPR HG2 2.999 . 4.123 3.948 3.918 3.972 . 0 0 "[ . 1]" 1
241 1 20 DPR HA 1 21 PRO HD2 2.256 . 2.892 2.162 2.100 2.231 . 0 0 "[ . 1]" 1
242 1 20 DPR HA 1 21 PRO HD3 2.198 . 2.802 2.236 2.176 2.284 . 0 0 "[ . 1]" 1
243 1 20 DPR HA 1 20 DPR HB3 2.324 . 2.999 2.275 2.269 2.285 . 0 0 "[ . 1]" 1
244 1 20 DPR HA 1 20 DPR HD3 3.239 . 4.550 3.726 3.668 3.784 . 0 0 "[ . 1]" 1
245 1 20 DPR HA 1 20 DPR HG3 3.347 . 4.747 3.047 2.977 3.096 . 0 0 "[ . 1]" 1
246 1 20 DPR HA 1 20 DPR HB2 2.553 . 3.368 2.953 2.942 2.967 . 0 0 "[ . 1]" 1
247 1 20 DPR HA 1 20 DPR HD2 3.721 . 5.452 3.927 3.921 3.930 . 0 0 "[ . 1]" 1
248 1 14 CYS H 1 27 CYS HA 4.002 . 6.004 5.442 5.032 5.705 . 0 0 "[ . 1]" 1
249 1 15 GLU H 1 27 CYS HA 2.945 . 4.029 3.204 2.890 3.638 . 0 0 "[ . 1]" 1
250 1 14 CYS QB 1 27 CYS HA 2.775 . 3.738 2.566 2.175 3.360 . 0 0 "[ . 1]" 1
251 1 27 CYS HA 1 27 CYS HB2 2.798 . 3.777 2.888 2.527 3.029 . 0 0 "[ . 1]" 1
252 1 27 CYS HA 1 27 CYS HB3 2.465 . 3.224 2.635 2.433 3.018 . 0 0 "[ . 1]" 1
253 1 16 MVA HG21 1 25 MVA HA 3.281 . 4.627 4.128 3.231 4.884 0.257 6 0 "[ . 1]" 1
254 1 25 MVA HA 1 25 MVA HG11 2.537 . 3.342 4.002 3.722 4.259 0.917 8 5 "[-* * *+ 1]" 1
255 1 25 MVA HA 1 26 HIS H 2.050 . 2.576 2.052 2.038 2.063 . 0 0 "[ . 1]" 1
256 1 17 ARG H 1 25 MVA HA 2.914 . 3.976 3.629 3.536 3.746 . 0 0 "[ . 1]" 1
257 1 25 MVA HA 1 25 MVA HG21 2.344 . 3.031 3.045 2.472 3.727 0.696 4 3 "[ -+* 1]" 1
258 1 15 GLU H 1 25 MVA HA 3.226 . 4.527 4.891 4.695 5.195 0.668 1 2 "[+ . - 1]" 1
259 1 26 HIS HA 1 27 CYS HB2 4.129 . 6.260 4.520 4.214 4.650 . 0 0 "[ . 1]" 1
260 1 26 HIS HA 1 26 HIS HB3 2.428 . 3.165 2.468 2.428 2.510 . 0 0 "[ . 1]" 1
261 1 26 HIS HA 1 27 CYS H 2.104 . 2.657 2.148 2.135 2.172 . 0 0 "[ . 1]" 1
262 1 16 MVA HG21 1 18 CYS HA 3.353 . 4.758 5.403 4.720 5.980 1.222 4 6 "[- *+. ***1]" 1
263 1 18 CYS HA 1 24 GLU H 2.806 . 3.790 3.156 2.774 3.492 . 0 0 "[ . 1]" 1
264 1 18 CYS HA 1 18 CYS QB 2.642 . 3.514 2.300 2.173 2.399 . 0 0 "[ . 1]" 1
265 1 18 CYS HA 1 23 TYR QB 2.792 . 3.766 4.137 3.844 4.531 0.765 1 2 "[+ . -]" 1
266 1 18 CYS H 1 18 CYS HA 2.934 . 4.010 2.929 2.914 2.943 . 0 0 "[ . 1]" 1
267 1 18 CYS HA 1 23 TYR QE 3.795 . 5.595 4.751 4.224 5.483 . 0 0 "[ . 1]" 1
268 1 18 CYS HA 1 23 TYR QD 3.143 . 4.378 3.278 2.881 3.882 . 0 0 "[ . 1]" 1
269 1 18 CYS HA 1 19 ASP HB2 3.681 . 5.374 4.449 4.229 4.656 . 0 0 "[ . 1]" 1
270 1 15 GLU HA 1 15 GLU QB 2.339 . 3.023 2.387 2.352 2.430 . 0 0 "[ . 1]" 1
271 1 15 GLU HA 1 15 GLU HG3 3.165 . 4.417 3.456 2.527 3.749 . 0 0 "[ . 1]" 1
272 1 15 GLU HA 1 15 GLU HG2 2.665 . 3.553 2.950 2.511 3.718 0.165 2 0 "[ . 1]" 1
273 1 16 MVA HA 1 17 ARG H 2.052 . 2.578 2.052 2.034 2.070 . 0 0 "[ . 1]" 1
274 1 16 MVA HA 1 16 MVA HB 2.624 . 3.485 2.392 2.370 2.412 . 0 0 "[ . 1]" 1
275 1 16 MVA HA 1 26 HIS H 2.826 . 3.825 3.548 3.414 3.655 . 0 0 "[ . 1]" 1
276 1 16 MVA HA 1 16 MVA HG21 2.386 . 3.097 3.112 2.502 3.737 0.640 4 4 "[ *+. - *1]" 1
277 1 16 MVA HA 1 25 MVA HG11 2.994 . 4.114 5.618 5.197 5.818 1.704 10 10 [**-******+] 1
278 1 23 TYR HA 1 24 GLU H 2.183 . 2.779 2.176 2.120 2.331 . 0 0 "[ . 1]" 1
279 1 23 TYR HA 1 23 TYR QE 3.430 . 4.901 4.664 4.593 4.818 . 0 0 "[ . 1]" 1
280 1 23 TYR HA 1 23 TYR QD 2.779 . 3.745 2.779 2.585 2.925 . 0 0 "[ . 1]" 1
281 1 23 TYR HA 1 23 TYR QB 2.169 . 2.757 2.334 2.280 2.355 . 0 0 "[ . 1]" 1
282 1 23 TYR H 1 23 TYR HA 2.914 . 3.976 2.936 2.925 2.946 . 0 0 "[ . 1]" 1
283 1 14 CYS H 1 14 CYS HA 2.762 . 3.715 2.939 2.896 2.954 . 0 0 "[ . 1]" 1
284 1 14 CYS HA 1 15 GLU H 2.278 . 2.927 2.456 2.330 2.648 . 0 0 "[ . 1]" 1
285 1 19 ASP HA 1 19 ASP HB2 2.641 . 3.513 2.576 2.468 3.016 . 0 0 "[ . 1]" 1
286 1 19 ASP HA 1 20 DPR HD3 2.186 . 2.783 1.949 1.913 1.998 . 0 0 "[ . 1]" 1
287 1 19 ASP HA 1 20 DPR HD2 2.436 . 3.178 2.695 2.570 2.887 . 0 0 "[ . 1]" 1
288 1 24 GLU HA 1 24 GLU HB2 2.582 . 3.416 2.967 2.529 3.023 . 0 0 "[ . 1]" 1
289 1 24 GLU HA 1 24 GLU QG 2.632 . 3.498 2.709 2.341 3.102 . 0 0 "[ . 1]" 1
290 1 24 GLU HA 1 24 GLU HB3 2.534 . 3.336 2.562 2.436 3.020 . 0 0 "[ . 1]" 1
291 1 24 GLU H 1 24 GLU HA 2.633 . 3.500 2.919 2.885 2.947 . 0 0 "[ . 1]" 1
292 1 24 GLU HA 1 25 MVA HG11 3.525 . 5.078 5.025 3.796 5.680 0.602 2 2 "[ + . - 1]" 1
293 1 4 CYS H 1 23 TYR QE 3.944 . 5.889 3.454 3.062 3.808 . 0 0 "[ . 1]" 1
294 1 23 TYR QD 1 24 GLU H 3.311 . 4.682 4.460 4.142 4.919 0.237 7 0 "[ . 1]" 1
295 1 23 TYR H 1 23 TYR QD 2.872 . 3.903 3.042 2.431 3.286 . 0 0 "[ . 1]" 1
296 1 19 ASP H 1 23 TYR QD 3.761 . 5.529 4.408 4.162 4.799 . 0 0 "[ . 1]" 1
297 1 8 LYS H 1 11 TYR QD 3.831 . 5.665 4.552 4.302 4.946 . 0 0 "[ . 1]" 1
298 1 11 TYR QD 1 12 ABA H 3.977 . 5.954 4.861 4.725 4.946 . 0 0 "[ . 1]" 1
299 1 10 ARG H 1 11 TYR QD 4.387 . 6.793 4.423 4.101 4.667 . 0 0 "[ . 1]" 1
300 1 11 TYR H 1 11 TYR QD 2.971 . 4.075 3.096 2.808 3.389 . 0 0 "[ . 1]" 1
301 1 26 HIS H 1 26 HIS HD2 4.300 . 6.611 3.191 2.891 3.338 . 0 0 "[ . 1]" 1
302 1 19 ASP H 1 22 ARG H 3.154 . 4.397 3.542 3.303 3.954 . 0 0 "[ . 1]" 1
303 1 22 ARG H 1 23 TYR H 3.966 . 5.932 4.459 4.239 4.526 . 0 0 "[ . 1]" 1
304 1 11 TYR H 1 12 ABA H 2.882 . 3.920 2.912 2.629 3.257 . 0 0 "[ . 1]" 1
305 1 12 ABA H 1 13 GLY H 3.257 . 4.583 2.942 2.718 4.406 . 0 0 "[ . 1]" 1
306 1 7 LEU HG 1 8 LYS H 3.356 . 4.764 4.379 4.152 5.076 0.312 4 0 "[ . 1]" 1
307 1 7 LEU H 1 8 LYS H 2.896 . 3.944 2.514 2.426 2.600 . 0 0 "[ . 1]" 1
308 1 9 B3K HB 1 10 ARG H 3.338 . 4.731 3.560 3.312 3.888 . 0 0 "[ . 1]" 1
309 1 10 ARG H 1 10 ARG HA 2.664 . 3.551 2.885 2.860 2.910 . 0 0 "[ . 1]" 1
310 1 10 ARG H 1 11 TYR H 2.713 . 3.633 2.415 2.256 2.484 . 0 0 "[ . 1]" 1
311 1 13 GLY H 1 14 CYS H 2.693 . 3.600 2.613 2.476 2.753 . 0 0 "[ . 1]" 1
312 1 14 CYS H 1 15 GLU H 4.188 . 6.380 4.461 4.379 4.574 . 0 0 "[ . 1]" 1
313 1 7 LEU HA 1 11 TYR H 3.694 . 5.400 3.933 3.542 4.250 . 0 0 "[ . 1]" 1
314 1 10 ARG HA 1 11 TYR H 2.487 . 3.260 3.508 3.440 3.549 0.289 3 0 "[ . 1]" 1
315 1 9 B3K HB 1 11 TYR H 3.463 . 4.962 3.585 3.186 3.906 . 0 0 "[ . 1]" 1
316 1 3 B3K HB 1 4 CYS H 3.648 . 5.311 3.685 3.453 3.908 . 0 0 "[ . 1]" 1
317 1 23 TYR H 1 24 GLU H 3.675 . 5.363 4.030 3.574 4.236 . 0 0 "[ . 1]" 1
318 1 17 ARG H 1 24 GLU H 2.927 . 3.998 3.347 3.173 3.604 . 0 0 "[ . 1]" 1
319 1 17 ARG H 1 18 CYS H 3.322 . 4.701 4.257 4.034 4.498 . 0 0 "[ . 1]" 1
320 1 17 ARG H 1 26 HIS H 3.662 . 5.339 5.023 4.603 5.220 . 0 0 "[ . 1]" 1
321 1 11 TYR H 1 13 GLY H 3.409 . 4.862 5.339 5.112 6.264 1.402 7 3 "[ - . +* 1]" 1
322 1 19 ASP H 1 23 TYR HA 3.531 . 5.089 3.342 2.986 3.624 . 0 0 "[ . 1]" 1
323 1 19 ASP H 1 24 GLU H 3.686 . 5.384 4.243 3.544 4.662 . 0 0 "[ . 1]" 1
324 1 18 CYS HA 1 19 ASP H 3.122 . 4.340 2.170 2.113 2.241 . 0 0 "[ . 1]" 1
325 1 26 HIS H 1 27 CYS H 3.509 . 5.048 4.194 4.087 4.339 . 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 22
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 199.763
_Distance_constraint_stats_list.Viol_max 1.914
_Distance_constraint_stats_list.Viol_rms 0.3000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0908
_Distance_constraint_stats_list.Viol_average_violations_only 0.3275
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ASP 1.964 1.136 5 2 "[ + -1]"
1 3 B3K 0.741 0.376 6 0 "[ . 1]"
1 4 CYS 11.721 1.914 6 4 "[ * -+ *1]"
1 5 LYS 0.784 0.373 9 0 "[ . 1]"
1 6 B3E 5.489 1.136 5 3 "[ +- *1]"
1 7 LEU 0.741 0.376 6 0 "[ . 1]"
1 8 LYS 11.721 1.914 6 4 "[ * -+ *1]"
1 9 B3K 0.784 0.373 9 0 "[ . 1]"
1 10 ARG 3.525 0.919 6 2 "[ *+ 1]"
1 11 TYR 0.007 0.007 8 0 "[ . 1]"
1 14 CYS 0.007 0.007 8 0 "[ . 1]"
1 15 GLU 0.585 0.126 8 0 "[ . 1]"
1 17 ARG 0.081 0.038 2 0 "[ . 1]"
1 19 ASP 0.568 0.165 9 0 "[ . 1]"
1 22 ARG 0.568 0.165 9 0 "[ . 1]"
1 24 GLU 0.081 0.038 2 0 "[ . 1]"
1 26 HIS 0.585 0.126 8 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ASP O 1 6 B3E N 2.900 2.700 3.100 3.174 2.840 4.236 1.136 5 2 "[ + -1]" 2
2 1 3 B3K O 1 7 LEU H 1.900 . 2.000 2.013 1.895 2.376 0.376 6 0 "[ . 1]" 2
3 1 3 B3K O 1 7 LEU N 2.900 2.700 3.100 2.959 2.854 3.292 0.192 6 0 "[ . 1]" 2
4 1 4 CYS O 1 8 LYS H 1.900 . 2.000 2.690 1.926 3.914 1.914 6 4 "[ * -+ *1]" 2
5 1 4 CYS O 1 8 LYS N 2.900 2.700 3.100 3.469 2.829 4.563 1.463 6 4 "[ * -+ *1]" 2
6 1 5 LYS O 1 9 B3K N 2.900 2.700 3.100 3.048 2.838 3.473 0.373 9 0 "[ . 1]" 2
7 1 6 B3E O 1 10 ARG H 1.900 . 2.000 2.246 1.929 2.919 0.919 6 2 "[ -+ 1]" 2
8 1 6 B3E O 1 10 ARG N 2.900 2.700 3.100 3.112 2.863 3.711 0.611 6 1 "[ .+ 1]" 2
9 1 11 TYR O 1 14 CYS H 1.900 . 2.000 1.923 1.864 2.007 0.007 8 0 "[ . 1]" 2
10 1 11 TYR O 1 14 CYS N 2.900 2.700 3.100 2.841 2.774 2.927 . 0 0 "[ . 1]" 2
11 1 19 ASP O 1 22 ARG H 1.900 . 2.000 2.011 1.949 2.165 0.165 9 0 "[ . 1]" 2
12 1 19 ASP O 1 22 ARG N 2.900 2.700 3.100 2.934 2.880 3.069 . 0 0 "[ . 1]" 2
13 1 19 ASP H 1 22 ARG O 1.900 . 2.000 1.836 1.714 2.033 0.086 6 0 "[ . 1]" 2
14 1 19 ASP N 1 22 ARG O 2.900 2.700 3.100 2.796 2.654 2.934 0.046 6 0 "[ . 1]" 2
15 1 17 ARG O 1 24 GLU H 1.900 . 2.000 1.898 1.831 2.001 0.001 7 0 "[ . 1]" 2
16 1 17 ARG O 1 24 GLU N 2.900 2.700 3.100 2.831 2.768 2.919 . 0 0 "[ . 1]" 2
17 1 17 ARG H 1 24 GLU O 1.900 . 2.000 1.878 1.762 1.986 0.038 2 0 "[ . 1]" 2
18 1 17 ARG N 1 24 GLU O 2.900 2.700 3.100 2.752 2.677 2.795 0.023 9 0 "[ . 1]" 2
19 1 15 GLU O 1 26 HIS H 1.900 . 2.000 1.791 1.711 1.897 0.089 2 0 "[ . 1]" 2
20 1 15 GLU O 1 26 HIS N 2.900 2.700 3.100 2.723 2.669 2.768 0.031 9 0 "[ . 1]" 2
21 1 15 GLU H 1 26 HIS O 1.900 . 2.000 1.947 1.841 2.126 0.126 8 0 "[ . 1]" 2
22 1 15 GLU N 1 26 HIS O 2.900 2.700 3.100 2.853 2.743 2.970 . 0 0 "[ . 1]" 2
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