NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633152 |
6e5k   |
30499 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6e5k
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 340
_Distance_constraint_stats_list.Viol_count 441
_Distance_constraint_stats_list.Viol_total 2362.550
_Distance_constraint_stats_list.Viol_max 2.174
_Distance_constraint_stats_list.Viol_rms 0.2453
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0695
_Distance_constraint_stats_list.Viol_average_violations_only 0.5357
_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 4.043 1.418 9 4 "[- *.* +1]"
1 2 ASP 0.000 0.000 . 0 "[ . 1]"
1 3 ABA 0.000 0.000 . 0 "[ . 1]"
1 4 CYS 6.898 1.845 2 4 "[ + -* *]"
1 5 LYS 4.043 1.418 9 4 "[- *.* +1]"
1 6 ABA 0.000 0.000 . 0 "[ . 1]"
1 7 LEU 14.353 1.618 2 8 "[*+ ***- **]"
1 8 LYS 13.480 0.984 5 10 [-***+*****]
1 9 ABA 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 2.151 0.450 9 0 "[ . 1]"
1 11 TYR 46.103 1.637 6 10 [***-*+****]
1 12 ABA 1.948 0.450 9 0 "[ . 1]"
1 13 GLY 0.001 0.001 4 0 "[ . 1]"
1 14 CYS 8.443 1.935 10 3 "[- . * +]"
1 15 GLU 5.705 1.367 3 5 "[*-+ . * *]"
1 16 MVA 111.917 2.174 3 10 [**+*-*****]
1 17 ARG 9.174 0.991 7 3 "[ . +- *]"
1 18 CYS 16.966 1.679 7 6 "[ ** -*+ *]"
1 19 ASP 1.619 0.276 2 0 "[ . 1]"
1 20 DPR 4.090 0.276 2 0 "[ . 1]"
1 21 PRO 2.233 0.218 1 0 "[ . 1]"
1 22 ARG 0.485 0.381 3 0 "[ . 1]"
1 23 TYR 34.449 1.798 8 9 [*******+*1]
1 24 GLU 30.776 2.174 3 9 "[ -+*******]"
1 25 MVA 103.544 1.935 10 10 [******-**+]
1 26 HIS 11.547 1.702 7 7 "[ ** *-+ **]"
1 27 CYS 2.421 0.794 7 2 "[ - + 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 20 DPR HB2 1 20 DPR HB3 1.852 . 2.281 1.766 1.763 1.767 . 0 0 "[ . 1]" 1
2 1 20 DPR HD2 1 20 DPR HD3 1.868 . 2.304 1.775 1.774 1.776 . 0 0 "[ . 1]" 1
3 1 22 ARG QB 1 22 ARG QG 1.972 . 2.458 2.067 1.992 2.088 . 0 0 "[ . 1]" 1
4 1 18 CYS HA 1 19 ASP H 2.021 . 2.532 2.133 2.106 2.170 . 0 0 "[ . 1]" 1
5 1 7 LEU QB 1 7 LEU QD 2.040 . 2.560 1.939 1.929 1.944 . 0 0 "[ . 1]" 1
6 1 16 MVA HA 1 17 ARG H 2.040 . 2.560 2.058 2.028 2.158 . 0 0 "[ . 1]" 1
7 1 15 GLU QB 1 15 GLU HG2 2.048 . 2.572 2.349 2.310 2.380 . 0 0 "[ . 1]" 1
8 1 25 MVA HA 1 26 HIS H 2.078 . 2.618 2.059 2.025 2.152 . 0 0 "[ . 1]" 1
9 1 26 HIS HA 1 27 CYS H 2.079 . 2.619 2.142 2.114 2.197 . 0 0 "[ . 1]" 1
10 1 17 ARG HA 1 18 CYS H 2.080 . 2.621 2.181 2.133 2.304 . 0 0 "[ . 1]" 1
11 1 23 TYR HA 1 24 GLU H 2.132 . 2.700 2.238 2.193 2.270 . 0 0 "[ . 1]" 1
12 1 22 ARG HA 1 23 TYR H 2.142 . 2.716 2.395 2.313 2.538 . 0 0 "[ . 1]" 1
13 1 19 ASP HA 1 20 DPR HD3 2.161 . 2.745 2.680 2.375 2.878 0.133 4 0 "[ . 1]" 1
14 1 20 DPR HA 1 21 PRO HD2 2.170 . 2.759 2.165 2.089 2.235 . 0 0 "[ . 1]" 1
15 1 16 MVA HB 1 16 MVA HG21 2.195 . 2.797 2.667 2.416 3.011 0.214 9 0 "[ . 1]" 1
16 1 25 MVA HG11 1 25 MVA HG21 2.201 . 2.806 3.436 2.498 3.790 0.984 1 7 "[+* ***- *1]" 1
17 1 16 MVA HB 1 16 MVA HG11 2.202 . 2.808 2.600 2.399 3.011 0.203 2 0 "[ . 1]" 1
18 1 14 CYS HA 1 15 GLU H 2.232 . 2.855 2.465 2.210 2.735 . 0 0 "[ . 1]" 1
19 1 25 MVA HB 1 25 MVA HG11 2.237 . 2.863 2.659 2.382 3.010 0.147 5 0 "[ . 1]" 1
20 1 11 TYR QB 1 11 TYR QD 2.260 . 2.899 2.134 2.129 2.140 . 0 0 "[ . 1]" 1
21 1 25 MVA HB 1 25 MVA HG21 2.268 . 2.911 2.654 2.394 3.012 0.101 8 0 "[ . 1]" 1
22 1 20 DPR HA 1 21 PRO HD3 2.268 . 2.911 2.251 2.165 2.356 . 0 0 "[ . 1]" 1
23 1 21 PRO HB3 1 21 PRO HG2 2.270 . 2.914 2.992 2.990 2.993 0.079 3 0 "[ . 1]" 1
24 1 8 LYS HA 1 8 LYS QB 2.272 . 2.917 2.386 2.337 2.436 . 0 0 "[ . 1]" 1
25 1 5 LYS QD 1 5 LYS QE 2.277 . 2.925 2.023 1.996 2.091 . 0 0 "[ . 1]" 1
26 1 15 GLU H 1 15 GLU QB 2.297 . 2.957 2.453 2.365 2.568 . 0 0 "[ . 1]" 1
27 1 5 LYS H 1 5 LYS QB 2.301 . 2.963 2.286 2.237 2.528 . 0 0 "[ . 1]" 1
28 1 15 GLU HA 1 15 GLU QB 2.304 . 2.968 2.378 2.343 2.413 . 0 0 "[ . 1]" 1
29 1 8 LYS H 1 8 LYS QB 2.308 . 2.974 2.293 2.216 2.468 . 0 0 "[ . 1]" 1
30 1 23 TYR HA 1 23 TYR QB 2.328 . 3.005 2.176 2.173 2.181 . 0 0 "[ . 1]" 1
31 1 20 DPR HA 1 20 DPR HB3 2.335 . 3.017 2.933 2.730 2.964 . 0 0 "[ . 1]" 1
32 1 7 LEU H 1 7 LEU QB 2.340 . 3.024 2.466 2.413 2.487 . 0 0 "[ . 1]" 1
33 1 22 ARG H 1 22 ARG QB 2.341 . 3.026 2.545 2.405 2.997 . 0 0 "[ . 1]" 1
34 1 21 PRO HA 1 21 PRO HB3 2.343 . 3.029 2.315 2.303 2.327 . 0 0 "[ . 1]" 1
35 1 13 GLY H 1 13 GLY HA2 2.350 . 3.041 2.812 2.344 2.949 . 0 0 "[ . 1]" 1
36 1 22 ARG HA 1 22 ARG QB 2.353 . 3.045 2.341 2.179 2.385 . 0 0 "[ . 1]" 1
37 1 24 GLU HB2 1 24 GLU QG 2.367 . 3.068 2.270 2.155 2.351 . 0 0 "[ . 1]" 1
38 1 14 CYS HA 1 14 CYS QB 2.376 . 3.082 2.321 2.271 2.349 . 0 0 "[ . 1]" 1
39 1 23 TYR QB 1 23 TYR QD 2.385 . 3.096 2.133 2.130 2.135 . 0 0 "[ . 1]" 1
40 1 21 PRO HD3 1 21 PRO HG3 2.390 . 3.104 2.295 2.291 2.307 . 0 0 "[ . 1]" 1
41 1 14 CYS QB 1 25 MVA HG21 2.392 . 3.107 2.723 2.334 3.840 0.733 10 1 "[ . +]" 1
42 1 11 TYR HA 1 11 TYR QD 2.392 . 3.107 2.630 2.462 2.823 . 0 0 "[ . 1]" 1
43 1 14 CYS H 1 14 CYS QB 2.394 . 3.111 2.708 2.503 2.861 . 0 0 "[ . 1]" 1
44 1 4 CYS HA 1 4 CYS QB 2.397 . 3.115 2.348 2.288 2.391 . 0 0 "[ . 1]" 1
45 1 16 MVA HA 1 16 MVA HG21 2.405 . 3.128 2.913 2.423 3.686 0.558 7 1 "[ . + 1]" 1
46 1 8 LYS QB 1 8 LYS HG3 2.412 . 3.139 2.341 2.309 2.365 . 0 0 "[ . 1]" 1
47 1 2 ASP HA 1 3 ABA H 2.418 . 3.149 2.239 2.140 2.391 . 0 0 "[ . 1]" 1
48 1 18 CYS HA 1 18 CYS HB3 2.418 . 3.149 2.393 2.362 2.418 . 0 0 "[ . 1]" 1
49 1 27 CYS HA 1 27 CYS HB3 2.424 . 3.158 2.517 2.420 2.991 . 0 0 "[ . 1]" 1
50 1 21 PRO HA 1 21 PRO HB2 2.427 . 3.163 2.675 2.657 2.695 . 0 0 "[ . 1]" 1
51 1 14 CYS QB 1 15 GLU H 2.427 . 3.163 2.396 1.978 2.862 . 0 0 "[ . 1]" 1
52 1 16 MVA HA 1 16 MVA HG11 2.431 . 3.170 3.897 3.713 4.256 1.086 8 10 [-******+**] 1
53 1 25 MVA HA 1 25 MVA HG21 2.437 . 3.179 3.003 2.475 4.231 1.052 10 2 "[ . - +]" 1
54 1 27 CYS H 1 27 CYS HB2 2.440 . 3.184 2.554 2.449 3.023 . 0 0 "[ . 1]" 1
55 1 19 ASP HA 1 20 DPR HD2 2.443 . 3.189 2.026 1.945 2.433 . 0 0 "[ . 1]" 1
56 1 21 PRO HD2 1 21 PRO HG2 2.446 . 3.194 2.294 2.287 2.307 . 0 0 "[ . 1]" 1
57 1 5 LYS QB 1 5 LYS HG2 2.446 . 3.194 2.331 2.163 2.432 . 0 0 "[ . 1]" 1
58 1 11 TYR QB 1 14 CYS QB 2.451 . 3.202 1.969 1.847 2.138 . 0 0 "[ . 1]" 1
59 1 11 TYR HA 1 11 TYR QB 2.462 . 3.220 2.389 2.361 2.409 . 0 0 "[ . 1]" 1
60 1 7 LEU H 1 7 LEU HG 2.462 . 3.220 2.252 2.205 2.368 . 0 0 "[ . 1]" 1
61 1 4 CYS H 1 4 CYS QB 2.464 . 3.223 2.399 2.231 2.655 . 0 0 "[ . 1]" 1
62 1 23 TYR QD 1 25 MVA HG11 2.464 . 3.223 3.954 3.027 4.843 1.620 8 6 "[ ** *- +*1]" 1
63 1 20 DPR HD2 1 20 DPR HG3 2.467 . 3.228 2.719 2.680 2.995 . 0 0 "[ . 1]" 1
64 1 19 ASP HA 1 19 ASP HB2 2.472 . 3.236 2.616 2.477 3.024 . 0 0 "[ . 1]" 1
65 1 7 LEU HA 1 7 LEU QD 2.472 . 3.236 2.056 2.032 2.077 . 0 0 "[ . 1]" 1
66 1 24 GLU HA 1 24 GLU HB3 2.475 . 3.241 2.480 2.415 2.615 . 0 0 "[ . 1]" 1
67 1 26 HIS HA 1 26 HIS HB3 2.477 . 3.244 2.504 2.467 2.553 . 0 0 "[ . 1]" 1
68 1 25 MVA HA 1 25 MVA HG11 2.477 . 3.244 3.860 3.730 4.255 1.011 3 7 "[ +*.**-**]" 1
69 1 13 GLY H 1 13 GLY HA3 2.484 . 3.255 2.471 2.315 2.953 . 0 0 "[ . 1]" 1
70 1 11 TYR H 1 11 TYR QB 2.489 . 3.264 2.402 2.335 2.569 . 0 0 "[ . 1]" 1
71 1 10 ARG H 1 11 TYR H 2.493 . 3.270 2.629 2.532 2.685 . 0 0 "[ . 1]" 1
72 1 7 LEU H 1 8 LYS H 2.496 . 3.275 2.663 2.623 2.714 . 0 0 "[ . 1]" 1
73 1 20 DPR HD3 1 20 DPR HG2 2.502 . 3.284 2.959 2.682 2.993 . 0 0 "[ . 1]" 1
74 1 24 GLU H 1 24 GLU HB2 2.502 . 3.284 2.561 2.342 2.663 . 0 0 "[ . 1]" 1
75 1 26 HIS H 1 26 HIS HB2 2.502 . 3.284 2.553 2.443 2.701 . 0 0 "[ . 1]" 1
76 1 18 CYS H 1 18 CYS HB2 2.507 . 3.293 3.628 3.574 3.781 0.488 7 0 "[ . 1]" 1
77 1 10 ARG H 1 10 ARG HB2 2.507 . 3.293 2.516 2.412 2.605 . 0 0 "[ . 1]" 1
78 1 11 TYR HA 1 12 ABA H 2.509 . 3.296 2.804 2.454 3.353 0.057 5 0 "[ . 1]" 1
79 1 26 HIS HA 1 26 HIS HB2 2.534 . 3.337 3.020 3.012 3.027 . 0 0 "[ . 1]" 1
80 1 17 ARG HB3 1 17 ARG HG3 2.536 . 3.340 2.944 2.393 3.011 . 0 0 "[ . 1]" 1
81 1 4 CYS H 1 4 CYS HA 2.538 . 3.343 2.818 2.796 2.839 . 0 0 "[ . 1]" 1
82 1 11 TYR QB 1 16 MVA HG11 2.550 . 3.363 3.606 2.625 5.000 1.637 6 4 "[**- .+ 1]" 1
83 1 16 MVA HG21 1 23 TYR QB 2.563 . 3.384 2.588 2.174 3.407 0.023 3 0 "[ . 1]" 1
84 1 22 ARG QB 1 22 ARG QD 2.565 . 3.388 2.356 2.133 2.773 . 0 0 "[ . 1]" 1
85 1 17 ARG H 1 17 ARG HB3 2.565 . 3.388 3.135 2.265 3.807 0.419 3 0 "[ . 1]" 1
86 1 17 ARG HA 1 17 ARG HB3 2.576 . 3.406 2.665 2.378 3.024 . 0 0 "[ . 1]" 1
87 1 21 PRO HD2 1 21 PRO HG3 2.579 . 3.410 2.733 2.705 2.750 . 0 0 "[ . 1]" 1
88 1 23 TYR QB 1 24 GLU H 2.581 . 3.414 2.669 2.568 2.898 . 0 0 "[ . 1]" 1
89 1 18 CYS HA 1 18 CYS HB2 2.585 . 3.421 2.511 2.477 2.548 . 0 0 "[ . 1]" 1
90 1 17 ARG HA 1 17 ARG HB2 2.585 . 3.421 2.772 2.335 3.024 . 0 0 "[ . 1]" 1
91 1 17 ARG H 1 17 ARG HB2 2.595 . 3.437 2.698 2.386 3.090 . 0 0 "[ . 1]" 1
92 1 22 ARG QB 1 23 TYR H 2.599 . 3.444 2.541 2.209 3.488 0.044 3 0 "[ . 1]" 1
93 1 7 LEU HA 1 7 LEU QB 2.607 . 3.456 2.361 2.347 2.381 . 0 0 "[ . 1]" 1
94 1 11 TYR QD 1 16 MVA HG11 2.619 . 3.476 3.828 2.542 4.573 1.097 6 5 "[-* *.+ *1]" 1
95 1 13 GLY H 1 14 CYS H 2.619 . 3.476 2.569 2.489 2.670 . 0 0 "[ . 1]" 1
96 1 8 LYS HA 1 16 MVA HG11 2.621 . 3.480 2.712 2.315 3.369 . 0 0 "[ . 1]" 1
97 1 24 GLU HA 1 24 GLU QG 2.629 . 3.493 2.569 2.378 2.955 . 0 0 "[ . 1]" 1
98 1 14 CYS QB 1 27 CYS HA 2.632 . 3.498 2.539 2.340 2.734 . 0 0 "[ . 1]" 1
99 1 2 ASP HA 1 2 ASP HB2 2.637 . 3.506 2.641 2.447 3.026 . 0 0 "[ . 1]" 1
100 1 15 GLU QB 1 26 HIS HB2 2.642 . 3.515 2.713 2.405 3.027 . 0 0 "[ . 1]" 1
101 1 2 ASP HA 1 2 ASP HB3 2.642 . 3.515 2.864 2.431 3.029 . 0 0 "[ . 1]" 1
102 1 19 ASP HA 1 19 ASP HB3 2.645 . 3.519 2.931 2.550 3.027 . 0 0 "[ . 1]" 1
103 1 20 DPR HA 1 20 DPR HB2 2.645 . 3.519 2.276 2.270 2.283 . 0 0 "[ . 1]" 1
104 1 16 MVA HG21 1 23 TYR QD 2.650 . 3.528 2.837 2.166 3.497 . 0 0 "[ . 1]" 1
105 1 10 ARG H 1 10 ARG HB3 2.650 . 3.528 2.497 2.400 2.596 . 0 0 "[ . 1]" 1
106 1 22 ARG HA 1 22 ARG QG 2.650 . 3.528 2.668 2.397 3.345 . 0 0 "[ . 1]" 1
107 1 14 CYS H 1 14 CYS HA 2.653 . 3.533 2.926 2.884 2.947 . 0 0 "[ . 1]" 1
108 1 7 LEU QD 1 16 MVA HG21 2.664 . 3.551 3.306 2.772 3.656 0.105 2 0 "[ . 1]" 1
109 1 4 CYS H 1 5 LYS H 2.664 . 3.551 2.625 2.529 2.712 . 0 0 "[ . 1]" 1
110 1 17 ARG HB2 1 17 ARG QD 2.667 . 3.556 2.537 2.283 3.308 . 0 0 "[ . 1]" 1
111 1 8 LYS H 1 8 LYS HA 2.670 . 3.561 2.801 2.785 2.824 . 0 0 "[ . 1]" 1
112 1 8 LYS HA 1 9 ABA H 2.676 . 3.571 3.542 3.531 3.557 . 0 0 "[ . 1]" 1
113 1 19 ASP H 1 19 ASP HB3 2.676 . 3.571 2.977 2.689 3.784 0.213 4 0 "[ . 1]" 1
114 1 11 TYR QD 1 25 MVA HG21 2.676 . 3.571 3.664 2.540 3.946 0.375 1 0 "[ . 1]" 1
115 1 23 TYR H 1 23 TYR HA 2.685 . 3.586 2.874 2.859 2.899 . 0 0 "[ . 1]" 1
116 1 7 LEU QD 1 11 TYR QE 2.688 . 3.591 2.204 2.047 2.385 . 0 0 "[ . 1]" 1
117 1 11 TYR H 1 12 ABA H 2.688 . 3.591 2.974 2.406 3.510 . 0 0 "[ . 1]" 1
118 1 23 TYR QE 1 25 MVA HG11 2.694 . 3.601 3.258 2.698 4.176 0.575 5 2 "[ + - 1]" 1
119 1 18 CYS H 1 18 CYS HA 2.700 . 3.611 2.901 2.875 2.935 . 0 0 "[ . 1]" 1
120 1 5 LYS QB 1 6 ABA H 2.700 . 3.611 2.458 2.292 2.542 . 0 0 "[ . 1]" 1
121 1 6 ABA H 1 7 LEU H 2.706 . 3.621 2.719 2.685 2.766 . 0 0 "[ . 1]" 1
122 1 16 MVA HG21 1 17 ARG H 2.719 . 3.643 3.515 3.167 4.634 0.991 7 1 "[ . + 1]" 1
123 1 5 LYS HA 1 6 ABA H 2.722 . 3.648 3.531 3.522 3.542 . 0 0 "[ . 1]" 1
124 1 22 ARG H 1 22 ARG QG 2.722 . 3.648 2.748 2.241 4.029 0.381 3 0 "[ . 1]" 1
125 1 27 CYS HA 1 27 CYS HB2 2.725 . 3.653 2.981 2.616 3.025 . 0 0 "[ . 1]" 1
126 1 17 ARG H 1 17 ARG HA 2.729 . 3.660 2.912 2.873 2.947 . 0 0 "[ . 1]" 1
127 1 1 ASN HA 1 2 ASP H 2.732 . 3.665 2.284 2.142 2.475 . 0 0 "[ . 1]" 1
128 1 25 MVA HG21 1 26 HIS H 2.735 . 3.670 3.486 2.892 4.637 0.967 10 2 "[ . - +]" 1
129 1 5 LYS H 1 5 LYS HA 2.735 . 3.670 2.828 2.812 2.846 . 0 0 "[ . 1]" 1
130 1 27 CYS H 1 27 CYS HA 2.739 . 3.677 2.919 2.897 2.941 . 0 0 "[ . 1]" 1
131 1 11 TYR QB 1 25 MVA HG21 2.742 . 3.682 3.443 2.587 4.947 1.265 10 1 "[ . +]" 1
132 1 8 LYS HA 1 8 LYS HG2 2.742 . 3.682 2.855 2.423 3.184 . 0 0 "[ . 1]" 1
133 1 11 TYR H 1 11 TYR HA 2.746 . 3.688 2.923 2.894 2.952 . 0 0 "[ . 1]" 1
134 1 11 TYR QE 1 25 MVA HG11 2.749 . 3.694 4.028 2.809 4.633 0.939 9 6 "[** -. **+1]" 1
135 1 9 ABA H 1 10 ARG H 2.749 . 3.694 2.632 2.588 2.656 . 0 0 "[ . 1]" 1
136 1 15 GLU HA 1 15 GLU HG3 2.753 . 3.700 3.235 3.059 3.750 0.050 2 0 "[ . 1]" 1
137 1 7 LEU HA 1 8 LYS H 2.760 . 3.712 3.535 3.515 3.557 . 0 0 "[ . 1]" 1
138 1 8 LYS QB 1 9 ABA H 2.764 . 3.719 2.410 2.328 2.568 . 0 0 "[ . 1]" 1
139 1 7 LEU H 1 7 LEU HA 2.767 . 3.724 2.821 2.811 2.827 . 0 0 "[ . 1]" 1
140 1 19 ASP H 1 19 ASP HA 2.767 . 3.724 2.935 2.921 2.943 . 0 0 "[ . 1]" 1
141 1 21 PRO HD2 1 22 ARG H 2.775 . 3.737 2.649 2.586 2.744 . 0 0 "[ . 1]" 1
142 1 20 DPR HD3 1 20 DPR HG3 2.775 . 3.737 2.315 2.307 2.318 . 0 0 "[ . 1]" 1
143 1 20 DPR HD2 1 20 DPR HG2 2.782 . 3.750 2.309 2.304 2.323 . 0 0 "[ . 1]" 1
144 1 22 ARG H 1 22 ARG HA 2.786 . 3.756 2.945 2.933 2.954 . 0 0 "[ . 1]" 1
145 1 25 MVA HA 1 25 MVA HB 2.802 . 3.783 2.400 2.318 2.467 . 0 0 "[ . 1]" 1
146 1 17 ARG HB3 1 17 ARG QD 2.802 . 3.783 2.442 2.238 2.993 . 0 0 "[ . 1]" 1
147 1 26 HIS H 1 26 HIS HA 2.818 . 3.811 2.940 2.927 2.949 . 0 0 "[ . 1]" 1
148 1 8 LYS H 1 9 ABA H 2.818 . 3.811 2.740 2.655 2.791 . 0 0 "[ . 1]" 1
149 1 23 TYR H 1 23 TYR QD 2.827 . 3.826 3.011 2.787 3.140 . 0 0 "[ . 1]" 1
150 1 7 LEU QB 1 11 TYR QD 2.827 . 3.826 2.643 2.442 2.813 . 0 0 "[ . 1]" 1
151 1 24 GLU HA 1 24 GLU HB2 2.836 . 3.841 3.021 3.003 3.026 . 0 0 "[ . 1]" 1
152 1 18 CYS H 1 18 CYS HB3 2.836 . 3.841 2.893 2.762 3.244 . 0 0 "[ . 1]" 1
153 1 16 MVA HA 1 16 MVA HB 2.836 . 3.841 2.453 2.386 2.668 . 0 0 "[ . 1]" 1
154 1 7 LEU QB 1 16 MVA HG11 2.836 . 3.841 3.368 2.388 4.397 0.556 7 1 "[ . + 1]" 1
155 1 19 ASP H 1 23 TYR HA 2.844 . 3.855 2.727 2.441 2.993 . 0 0 "[ . 1]" 1
156 1 10 ARG HA 1 12 ABA H 2.844 . 3.855 4.044 3.890 4.305 0.450 9 0 "[ . 1]" 1
157 1 17 ARG H 1 24 GLU H 2.844 . 3.855 2.919 2.672 3.042 . 0 0 "[ . 1]" 1
158 1 10 ARG HA 1 10 ARG HG2 2.844 . 3.855 3.104 2.836 3.247 . 0 0 "[ . 1]" 1
159 1 21 PRO HG2 1 22 ARG H 2.849 . 3.864 3.046 2.813 3.324 . 0 0 "[ . 1]" 1
160 1 8 LYS HA 1 8 LYS HG3 2.858 . 3.879 2.740 2.497 3.072 . 0 0 "[ . 1]" 1
161 1 20 DPR HB2 1 20 DPR HD2 2.863 . 3.887 3.933 2.926 4.052 0.165 4 0 "[ . 1]" 1
162 1 5 LYS H 1 6 ABA H 2.863 . 3.887 2.613 2.532 2.690 . 0 0 "[ . 1]" 1
163 1 7 LEU QB 1 8 LYS H 2.872 . 3.903 2.497 2.435 2.556 . 0 0 "[ . 1]" 1
164 1 15 GLU H 1 26 HIS H 2.874 . 3.906 3.120 3.005 3.279 . 0 0 "[ . 1]" 1
165 1 18 CYS HA 1 23 TYR QB 2.874 . 3.906 2.491 2.326 2.819 . 0 0 "[ . 1]" 1
166 1 23 TYR H 1 23 TYR QB 2.878 . 3.914 3.224 3.165 3.261 . 0 0 "[ . 1]" 1
167 1 24 GLU H 1 24 GLU HA 2.882 . 3.921 2.941 2.931 2.946 . 0 0 "[ . 1]" 1
168 1 4 CYS HA 1 5 LYS H 2.884 . 3.924 3.515 3.494 3.542 . 0 0 "[ . 1]" 1
169 1 10 ARG HA 1 10 ARG HG3 2.884 . 3.924 2.604 2.524 2.769 . 0 0 "[ . 1]" 1
170 1 10 ARG HB3 1 11 TYR QE 2.884 . 3.924 3.729 3.448 3.967 0.043 4 0 "[ . 1]" 1
171 1 17 ARG HA 1 17 ARG HG2 2.889 . 3.932 2.932 2.574 3.357 . 0 0 "[ . 1]" 1
172 1 3 ABA H 1 4 CYS H 2.898 . 3.948 2.826 2.770 2.890 . 0 0 "[ . 1]" 1
173 1 17 ARG HA 1 17 ARG HG3 2.908 . 3.965 3.043 2.666 3.822 . 0 0 "[ . 1]" 1
174 1 8 LYS H 1 8 LYS HG3 2.920 . 3.986 3.628 2.230 4.480 0.494 10 0 "[ . 1]" 1
175 1 20 DPR HA 1 20 DPR HG2 2.925 . 3.995 3.131 2.997 3.987 . 0 0 "[ . 1]" 1
176 1 27 CYS H 1 27 CYS HB3 2.930 . 4.003 3.595 3.039 3.723 . 0 0 "[ . 1]" 1
177 1 24 GLU H 1 24 GLU QG 2.932 . 4.006 2.794 2.445 3.129 . 0 0 "[ . 1]" 1
178 1 21 PRO HB3 1 21 PRO HD3 2.936 . 4.014 3.012 2.950 3.048 . 0 0 "[ . 1]" 1
179 1 10 ARG HB3 1 11 TYR QD 2.941 . 4.022 3.063 2.796 3.360 . 0 0 "[ . 1]" 1
180 1 24 GLU H 1 24 GLU HB3 2.942 . 4.024 3.709 3.567 3.762 . 0 0 "[ . 1]" 1
181 1 13 GLY HA3 1 14 CYS H 2.942 . 4.024 3.281 2.946 3.438 . 0 0 "[ . 1]" 1
182 1 23 TYR QB 1 23 TYR QE 2.948 . 4.034 3.931 3.927 3.934 . 0 0 "[ . 1]" 1
183 1 7 LEU QD 1 16 MVA HG11 2.956 . 4.048 4.407 3.686 5.414 1.366 7 4 "[ -* + *1]" 1
184 1 25 MVA HG21 1 26 HIS HA 2.959 . 4.054 4.689 3.890 5.756 1.702 7 6 "[ * **+ -*]" 1
185 1 7 LEU HA 1 10 ARG QD 2.959 . 4.054 3.347 2.985 3.709 . 0 0 "[ . 1]" 1
186 1 23 TYR HA 1 23 TYR QD 2.962 . 4.059 3.742 3.734 3.749 . 0 0 "[ . 1]" 1
187 1 13 GLY HA2 1 14 CYS H 2.972 . 4.076 3.248 3.111 3.504 . 0 0 "[ . 1]" 1
188 1 11 TYR QD 1 25 MVA HG11 2.973 . 4.078 4.657 3.326 5.266 1.188 8 7 "[** *- *+*1]" 1
189 1 15 GLU QB 1 26 HIS H 2.974 . 4.080 3.069 2.899 3.261 . 0 0 "[ . 1]" 1
190 1 7 LEU QB 1 16 MVA HB 2.980 . 4.090 3.973 3.621 4.466 0.376 7 0 "[ . 1]" 1
191 1 7 LEU QB 1 11 TYR QE 2.995 . 4.116 2.962 2.604 3.398 . 0 0 "[ . 1]" 1
192 1 4 CYS HA 1 7 LEU QD 2.996 . 4.118 2.485 2.353 2.647 . 0 0 "[ . 1]" 1
193 1 16 MVA HG21 1 24 GLU H 2.996 . 4.118 3.890 3.193 5.361 1.243 3 1 "[ + . 1]" 1
194 1 20 DPR HB3 1 20 DPR HG2 2.998 . 4.121 2.958 2.663 2.994 . 0 0 "[ . 1]" 1
195 1 16 MVA HA 1 26 HIS H 3.018 . 4.157 3.656 3.465 3.856 . 0 0 "[ . 1]" 1
196 1 15 GLU H 1 27 CYS HA 3.019 . 4.159 3.309 2.766 3.593 . 0 0 "[ . 1]" 1
197 1 21 PRO HA 1 22 ARG H 3.030 . 4.177 3.380 3.297 3.432 . 0 0 "[ . 1]" 1
198 1 20 DPR HB2 1 20 DPR HD3 3.041 . 4.197 3.893 3.868 3.901 . 0 0 "[ . 1]" 1
199 1 10 ARG QD 1 11 TYR QE 3.045 . 4.204 2.877 2.580 3.124 . 0 0 "[ . 1]" 1
200 1 7 LEU QD 1 23 TYR QD 3.050 . 4.212 2.692 2.447 2.878 . 0 0 "[ . 1]" 1
201 1 20 DPR HB3 1 21 PRO HD3 3.063 . 4.236 4.152 3.856 4.348 0.112 4 0 "[ . 1]" 1
202 1 2 ASP H 1 2 ASP HB2 3.067 . 4.243 3.016 2.537 3.431 . 0 0 "[ . 1]" 1
203 1 22 ARG HA 1 23 TYR QD 3.067 . 4.243 3.243 2.931 3.500 . 0 0 "[ . 1]" 1
204 1 19 ASP H 1 20 DPR HD2 3.069 . 4.246 4.309 4.039 4.522 0.276 2 0 "[ . 1]" 1
205 1 17 ARG H 1 25 MVA HA 3.070 . 4.248 3.626 3.465 3.716 . 0 0 "[ . 1]" 1
206 1 7 LEU QD 1 10 ARG QD 3.074 . 4.255 3.078 2.784 3.501 . 0 0 "[ . 1]" 1
207 1 17 ARG HB3 1 18 CYS H 3.081 . 4.268 3.887 2.781 4.459 0.191 2 0 "[ . 1]" 1
208 1 18 CYS HA 1 24 GLU H 3.094 . 4.291 3.717 3.478 3.971 . 0 0 "[ . 1]" 1
209 1 18 CYS HB2 1 19 ASP H 3.105 . 4.310 3.264 3.102 3.434 . 0 0 "[ . 1]" 1
210 1 19 ASP H 1 22 ARG H 3.109 . 4.317 3.707 3.497 3.835 . 0 0 "[ . 1]" 1
211 1 11 TYR QD 1 16 MVA HG21 3.112 . 4.323 4.177 2.527 4.869 0.546 4 1 "[ +. 1]" 1
212 1 2 ASP H 1 2 ASP HB3 3.116 . 4.330 3.096 2.533 3.747 . 0 0 "[ . 1]" 1
213 1 7 LEU QB 1 16 MVA HG21 3.122 . 4.341 3.341 1.895 3.952 0.008 3 0 "[ . 1]" 1
214 1 1 ASN QB 1 2 ASP H 3.127 . 4.350 3.120 2.285 3.861 . 0 0 "[ . 1]" 1
215 1 16 MVA HA 1 25 MVA HG11 3.134 . 4.361 5.490 4.698 5.809 1.448 8 9 [-******+*1] 1
216 1 15 GLU HA 1 15 GLU HG2 3.135 . 4.364 2.637 2.464 3.027 . 0 0 "[ . 1]" 1
217 1 5 LYS HA 1 5 LYS HG2 3.143 . 4.378 3.193 2.961 3.842 . 0 0 "[ . 1]" 1
218 1 22 ARG QG 1 23 TYR H 3.144 . 4.380 3.801 2.255 4.440 0.060 10 0 "[ . 1]" 1
219 1 5 LYS HA 1 8 LYS H 3.150 . 4.390 3.435 3.276 3.688 . 0 0 "[ . 1]" 1
220 1 16 MVA HG21 1 23 TYR QE 3.151 . 4.392 4.687 4.050 5.575 1.183 1 4 "[+ *. -*1]" 1
221 1 17 ARG HB2 1 24 GLU H 3.166 . 4.419 3.587 2.614 4.740 0.321 6 0 "[ . 1]" 1
222 1 4 CYS HA 1 7 LEU QB 3.174 . 4.433 2.741 2.636 2.832 . 0 0 "[ . 1]" 1
223 1 21 PRO HA 1 21 PRO HG2 3.178 . 4.440 3.834 3.826 3.842 . 0 0 "[ . 1]" 1
224 1 10 ARG H 1 10 ARG HG3 3.179 . 4.442 4.456 4.391 4.536 0.094 5 0 "[ . 1]" 1
225 1 20 DPR HB3 1 20 DPR HD2 3.181 . 4.446 3.876 3.866 3.896 . 0 0 "[ . 1]" 1
226 1 1 ASN HA 1 1 ASN QB 3.184 . 4.451 2.362 2.190 2.431 . 0 0 "[ . 1]" 1
227 1 4 CYS QB 1 5 LYS H 3.191 . 4.464 2.660 2.568 2.801 . 0 0 "[ . 1]" 1
228 1 22 ARG HE 1 22 ARG QG 3.193 . 4.467 2.437 2.260 2.606 . 0 0 "[ . 1]" 1
229 1 17 ARG HE 1 17 ARG HG2 3.202 . 4.484 2.744 2.329 3.645 . 0 0 "[ . 1]" 1
230 1 8 LYS HA 1 11 TYR QB 3.205 . 4.489 3.282 3.065 3.538 . 0 0 "[ . 1]" 1
231 1 10 ARG H 1 10 ARG HG2 3.211 . 4.500 4.435 4.370 4.492 . 0 0 "[ . 1]" 1
232 1 24 GLU HA 1 25 MVA HG11 3.214 . 4.506 4.950 3.779 5.641 1.135 6 7 "[ ** *+ *-*]" 1
233 1 20 DPR HB3 1 20 DPR HD3 3.219 . 4.514 3.068 2.946 4.055 . 0 0 "[ . 1]" 1
234 1 16 MVA HG21 1 25 MVA HA 3.220 . 4.516 4.202 3.279 5.026 0.510 8 1 "[ . + 1]" 1
235 1 12 ABA H 1 13 GLY H 3.221 . 4.518 3.185 2.730 4.519 0.001 4 0 "[ . 1]" 1
236 1 23 TYR QD 1 24 GLU H 3.223 . 4.521 3.669 3.541 3.856 . 0 0 "[ . 1]" 1
237 1 8 LYS HA 1 11 TYR QD 3.232 . 4.537 3.911 3.648 4.129 . 0 0 "[ . 1]" 1
238 1 7 LEU QD 1 23 TYR QB 3.238 . 4.549 2.185 1.835 2.402 0.164 9 0 "[ . 1]" 1
239 1 8 LYS HA 1 11 TYR H 3.248 . 4.567 3.486 3.288 3.644 . 0 0 "[ . 1]" 1
240 1 7 LEU QD 1 23 TYR QE 3.249 . 4.569 3.162 2.930 3.459 . 0 0 "[ . 1]" 1
241 1 17 ARG H 1 17 ARG HG3 3.257 . 4.583 3.449 2.090 4.612 0.029 2 0 "[ . 1]" 1
242 1 14 CYS QB 1 26 HIS H 3.257 . 4.583 3.555 3.157 3.843 . 0 0 "[ . 1]" 1
243 1 4 CYS HA 1 18 CYS HB2 3.260 . 4.588 3.528 3.018 3.897 . 0 0 "[ . 1]" 1
244 1 15 GLU H 1 15 GLU HG2 3.260 . 4.588 3.573 2.658 3.996 . 0 0 "[ . 1]" 1
245 1 7 LEU H 1 7 LEU QD 3.264 . 4.596 3.048 3.012 3.140 . 0 0 "[ . 1]" 1
246 1 20 DPR HB3 1 21 PRO HD2 3.269 . 4.605 4.726 4.532 4.823 0.218 1 0 "[ . 1]" 1
247 1 17 ARG H 1 17 ARG HG2 3.269 . 4.605 3.756 2.101 4.343 . 0 0 "[ . 1]" 1
248 1 11 TYR QB 1 14 CYS H 3.276 . 4.618 3.273 3.018 3.472 . 0 0 "[ . 1]" 1
249 1 8 LYS QB 1 16 MVA HG11 3.280 . 4.625 3.840 3.425 4.382 . 0 0 "[ . 1]" 1
250 1 2 ASP H 1 3 ABA H 3.286 . 4.636 4.329 4.086 4.581 . 0 0 "[ . 1]" 1
251 1 18 CYS HA 1 23 TYR QD 3.288 . 4.640 4.589 4.457 4.804 0.164 7 0 "[ . 1]" 1
252 1 15 GLU H 1 26 HIS HB2 3.293 . 4.649 3.772 3.571 4.197 . 0 0 "[ . 1]" 1
253 1 11 TYR QE 1 16 MVA HG11 3.296 . 4.654 5.538 4.343 6.256 1.602 9 8 "[**-**** +1]" 1
254 1 10 ARG HG2 1 11 TYR QD 3.297 . 4.656 3.878 3.586 4.194 . 0 0 "[ . 1]" 1
255 1 20 DPR HA 1 20 DPR HD3 3.298 . 4.658 3.940 3.923 4.076 . 0 0 "[ . 1]" 1
256 1 7 LEU HA 1 11 TYR QD 3.301 . 4.663 3.105 2.902 3.239 . 0 0 "[ . 1]" 1
257 1 26 HIS HB3 1 27 CYS H 3.301 . 4.663 3.433 3.162 3.699 . 0 0 "[ . 1]" 1
258 1 21 PRO HB3 1 21 PRO HD2 3.305 . 4.670 3.857 3.849 3.866 . 0 0 "[ . 1]" 1
259 1 16 MVA HA 1 25 MVA HG21 3.319 . 4.696 4.366 3.333 5.990 1.294 10 1 "[ . +]" 1
260 1 11 TYR QD 1 14 CYS QB 3.320 . 4.698 3.206 2.665 3.522 . 0 0 "[ . 1]" 1
261 1 16 MVA HG21 1 18 CYS HB3 3.320 . 4.698 4.546 3.353 5.615 0.917 5 3 "[ - +* 1]" 1
262 1 1 ASN QB 1 1 ASN HD22 3.326 . 4.708 3.233 3.207 3.296 . 0 0 "[ . 1]" 1
263 1 5 LYS HA 1 7 LEU H 3.328 . 4.713 4.458 4.329 4.551 . 0 0 "[ . 1]" 1
264 1 8 LYS HA 1 16 MVA HB 3.348 . 4.749 4.260 3.419 4.465 . 0 0 "[ . 1]" 1
265 1 26 HIS HB2 1 27 CYS H 3.348 . 4.749 4.291 4.158 4.436 . 0 0 "[ . 1]" 1
266 1 10 ARG QD 1 10 ARG HE 3.349 . 4.751 2.476 2.420 2.496 . 0 0 "[ . 1]" 1
267 1 8 LYS HA 1 10 ARG H 3.369 . 4.788 4.298 4.186 4.403 . 0 0 "[ . 1]" 1
268 1 15 GLU HA 1 16 MVA HG11 3.370 . 4.790 4.888 3.798 6.157 1.367 3 5 "[*-+ . * *]" 1
269 1 2 ASP HB2 1 3 ABA H 3.378 . 4.804 4.051 3.534 4.429 . 0 0 "[ . 1]" 1
270 1 21 PRO HD3 1 22 ARG H 3.379 . 4.806 3.850 3.810 3.930 . 0 0 "[ . 1]" 1
271 1 7 LEU QD 1 11 TYR QD 3.382 . 4.812 3.410 3.205 3.544 . 0 0 "[ . 1]" 1
272 1 17 ARG HG3 1 18 CYS H 3.390 . 4.826 4.604 3.495 5.607 0.781 10 1 "[ . +]" 1
273 1 8 LYS QB 1 11 TYR QD 3.391 . 4.829 5.482 5.189 5.770 0.941 3 9 [-*+*.*****] 1
274 1 19 ASP HB3 1 22 ARG H 3.398 . 4.841 3.986 3.769 4.531 . 0 0 "[ . 1]" 1
275 1 4 CYS HA 1 7 LEU H 3.404 . 4.852 3.483 3.344 3.646 . 0 0 "[ . 1]" 1
276 1 10 ARG HE 1 10 ARG HG3 3.407 . 4.858 2.629 2.480 2.862 . 0 0 "[ . 1]" 1
277 1 10 ARG HB2 1 10 ARG HE 3.407 . 4.858 2.618 2.012 4.480 . 0 0 "[ . 1]" 1
278 1 16 MVA HG11 1 23 TYR QB 3.415 . 4.873 5.199 4.694 5.952 1.079 5 4 "[ -+ * *1]" 1
279 1 16 MVA HG21 1 23 TYR HA 3.417 . 4.876 4.671 4.047 5.903 1.027 3 1 "[ + . 1]" 1
280 1 25 MVA HG11 1 26 HIS H 3.423 . 4.888 5.002 4.452 5.735 0.847 3 2 "[ + .- 1]" 1
281 1 7 LEU HA 1 11 TYR QE 3.428 . 4.897 3.366 3.189 3.461 . 0 0 "[ . 1]" 1
282 1 5 LYS HA 1 5 LYS HG3 3.431 . 4.903 2.831 2.522 3.860 . 0 0 "[ . 1]" 1
283 1 1 ASN HA 1 5 LYS QE 3.431 . 4.903 4.896 3.446 6.321 1.418 9 4 "[- *.* +1]" 1
284 1 17 ARG HE 1 17 ARG HG3 3.441 . 4.921 2.731 2.443 3.611 . 0 0 "[ . 1]" 1
285 1 16 MVA HG21 1 18 CYS HA 3.443 . 4.925 4.526 3.496 5.686 0.761 7 1 "[ . + 1]" 1
286 1 16 MVA HA 1 26 HIS HD2 3.446 . 4.931 4.704 4.304 5.298 0.367 2 0 "[ . 1]" 1
287 1 14 CYS QB 1 27 CYS H 3.455 . 4.947 3.798 3.605 4.103 . 0 0 "[ . 1]" 1
288 1 24 GLU HB2 1 26 HIS HD2 3.457 . 4.951 4.006 3.615 4.318 . 0 0 "[ . 1]" 1
289 1 16 MVA HG21 1 18 CYS H 3.460 . 4.957 4.995 3.769 6.636 1.679 7 6 "[ ** -*+ *]" 1
290 1 16 MVA HG11 1 17 ARG H 3.462 . 4.960 5.011 4.392 5.640 0.680 10 2 "[ . - +]" 1
291 1 23 TYR QB 1 25 MVA HG11 3.466 . 4.967 5.936 4.997 6.765 1.798 8 7 "[ **-** +*1]" 1
292 1 17 ARG H 1 24 GLU HA 3.469 . 4.974 4.650 4.452 4.846 . 0 0 "[ . 1]" 1
293 1 14 CYS H 1 15 GLU H 3.477 . 4.988 4.422 4.309 4.605 . 0 0 "[ . 1]" 1
294 1 21 PRO HA 1 21 PRO HD3 3.497 . 5.026 3.729 3.640 3.793 . 0 0 "[ . 1]" 1
295 1 22 ARG HA 1 23 TYR QE 3.509 . 5.048 4.644 4.322 4.939 . 0 0 "[ . 1]" 1
296 1 2 ASP HA 1 4 CYS H 3.514 . 5.058 4.259 3.860 4.514 . 0 0 "[ . 1]" 1
297 1 23 TYR H 1 23 TYR QE 3.526 . 5.080 4.448 4.332 4.510 . 0 0 "[ . 1]" 1
298 1 23 TYR HA 1 24 GLU QG 3.555 . 5.135 3.654 3.404 4.178 . 0 0 "[ . 1]" 1
299 1 11 TYR H 1 14 CYS H 3.564 . 5.152 5.489 5.311 5.619 0.467 4 0 "[ . 1]" 1
300 1 25 MVA HG21 1 27 CYS H 3.566 . 5.156 5.018 4.045 5.950 0.794 7 2 "[ - + 1]" 1
301 1 24 GLU H 1 25 MVA HG11 3.568 . 5.160 6.484 5.326 7.051 1.891 3 8 "[ *+-** ***]" 1
302 1 10 ARG HB3 1 10 ARG HE 3.577 . 5.176 3.476 2.912 4.365 . 0 0 "[ . 1]" 1
303 1 8 LYS HA 1 16 MVA HG21 3.588 . 5.198 5.517 4.561 6.182 0.984 5 4 "[ * +* -]" 1
304 1 4 CYS HA 1 16 MVA HG21 3.600 . 5.220 5.898 5.102 7.065 1.845 2 4 "[ + -* *]" 1
305 1 11 TYR QB 1 16 MVA HG21 3.607 . 5.233 4.855 3.754 5.412 0.179 4 0 "[ . 1]" 1
306 1 16 MVA HG11 1 23 TYR QD 3.612 . 5.242 5.684 5.116 6.183 0.941 9 4 "[ ** - +1]" 1
307 1 20 DPR HA 1 20 DPR HD2 3.621 . 5.260 3.701 3.457 3.771 . 0 0 "[ . 1]" 1
308 1 24 GLU HB3 1 26 HIS HD2 3.621 . 5.260 3.296 2.542 3.848 . 0 0 "[ . 1]" 1
309 1 18 CYS HB3 1 23 TYR QD 3.638 . 5.293 5.351 5.117 5.624 0.331 10 0 "[ . 1]" 1
310 1 10 ARG HE 1 10 ARG HG2 3.641 . 5.298 3.399 2.448 3.705 . 0 0 "[ . 1]" 1
311 1 16 MVA HG21 1 24 GLU QG 3.643 . 5.302 6.206 5.609 7.476 2.174 3 6 "[ -+*. ***1]" 1
312 1 15 GLU H 1 25 MVA HG21 3.646 . 5.308 4.352 3.814 6.473 1.165 10 1 "[ . +]" 1
313 1 17 ARG H 1 23 TYR HA 3.651 . 5.317 4.784 4.391 5.006 . 0 0 "[ . 1]" 1
314 1 17 ARG HG2 1 18 CYS H 3.664 . 5.342 4.266 3.223 5.293 . 0 0 "[ . 1]" 1
315 1 14 CYS H 1 25 MVA HG21 3.669 . 5.352 5.757 5.190 7.287 1.935 10 3 "[- . * +]" 1
316 1 26 HIS HA 1 26 HIS HD2 3.672 . 5.358 3.970 3.634 4.230 . 0 0 "[ . 1]" 1
317 1 17 ARG QD 1 17 ARG HE 3.697 . 5.405 2.447 2.368 2.500 . 0 0 "[ . 1]" 1
318 1 16 MVA HA 1 23 TYR QD 3.702 . 5.415 4.354 4.078 4.695 . 0 0 "[ . 1]" 1
319 1 2 ASP HA 1 5 LYS H 3.720 . 5.449 4.448 4.158 4.662 . 0 0 "[ . 1]" 1
320 1 26 HIS H 1 27 CYS H 3.720 . 5.449 4.270 3.946 4.438 . 0 0 "[ . 1]" 1
321 1 15 GLU QB 1 26 HIS HD2 3.731 . 5.471 4.203 3.823 4.705 . 0 0 "[ . 1]" 1
322 1 16 MVA HA 1 24 GLU H 3.734 . 5.477 4.189 4.033 4.463 . 0 0 "[ . 1]" 1
323 1 15 GLU HA 1 16 MVA HB 3.753 . 5.513 4.572 4.540 4.613 . 0 0 "[ . 1]" 1
324 1 11 TYR QB 1 12 ABA H 3.759 . 5.525 3.757 3.216 3.892 . 0 0 "[ . 1]" 1
325 1 11 TYR HA 1 11 TYR QE 3.762 . 5.531 4.506 4.475 4.539 . 0 0 "[ . 1]" 1
326 1 23 TYR H 1 24 GLU H 3.772 . 5.550 4.291 4.235 4.330 . 0 0 "[ . 1]" 1
327 1 2 ASP HB3 1 5 LYS H 3.785 . 5.576 2.656 2.398 3.625 . 0 0 "[ . 1]" 1
328 1 17 ARG H 1 24 GLU HB3 3.802 . 5.609 4.272 3.770 4.475 . 0 0 "[ . 1]" 1
329 1 7 LEU QD 1 8 LYS H 3.815 . 5.635 4.039 4.012 4.065 . 0 0 "[ . 1]" 1
330 1 10 ARG H 1 11 TYR QD 3.822 . 5.648 4.419 4.263 4.611 . 0 0 "[ . 1]" 1
331 1 8 LYS QB 1 10 ARG H 3.830 . 5.663 4.531 4.438 4.684 . 0 0 "[ . 1]" 1
332 1 4 CYS HA 1 6 ABA H 3.830 . 5.663 4.510 4.391 4.634 . 0 0 "[ . 1]" 1
333 1 22 ARG H 1 23 TYR H 3.863 . 5.728 4.511 4.464 4.567 . 0 0 "[ . 1]" 1
334 1 2 ASP HB3 1 3 ABA H 3.878 . 5.758 3.693 2.472 4.088 . 0 0 "[ . 1]" 1
335 1 11 TYR QD 1 12 ABA H 3.906 . 5.813 4.858 4.638 4.961 . 0 0 "[ . 1]" 1
336 1 8 LYS H 1 16 MVA HG11 3.932 . 5.864 4.052 3.191 4.721 . 0 0 "[ . 1]" 1
337 1 8 LYS H 1 11 TYR QD 3.972 . 5.944 4.618 4.424 4.771 . 0 0 "[ . 1]" 1
338 1 7 LEU H 1 16 MVA HG21 3.995 . 5.990 6.738 5.426 7.608 1.618 2 5 "[-+ ** *]" 1
339 1 23 TYR QD 1 25 MVA HA 4.030 . 6.060 4.375 4.115 4.817 . 0 0 "[ . 1]" 1
340 1 11 TYR QE 1 16 MVA HG21 4.107 . 6.215 4.577 3.404 5.308 . 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 32
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 194.424
_Distance_constraint_stats_list.Viol_max 1.410
_Distance_constraint_stats_list.Viol_rms 0.2085
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0608
_Distance_constraint_stats_list.Viol_average_violations_only 0.5401
_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 4 CYS 8.971 1.410 7 9 "[******+* -]"
1 5 LYS 5.116 0.574 6 5 "[ ***+ -]"
1 7 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 LYS 9.562 0.961 7 6 "[ ****+ -]"
1 9 ABA 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 0.000 0.000 . 0 "[ . 1]"
1 11 TYR 5.902 0.574 6 5 "[ ***+ -]"
1 14 CYS 0.788 0.302 1 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 16 MVA 13.416 1.410 7 9 "[******+* -]"
1 17 ARG 9.093 1.410 7 9 "[******+* -]"
1 18 CYS 0.000 0.000 . 0 "[ . 1]"
1 19 ASP 0.065 0.065 2 0 "[ . 1]"
1 21 PRO 0.000 0.000 . 0 "[ . 1]"
1 22 ARG 0.122 0.065 2 0 "[ . 1]"
1 23 TYR 0.000 0.000 . 0 "[ . 1]"
1 24 GLU 4.445 0.961 7 3 "[ *-. + 1]"
1 25 MVA 0.788 0.302 1 0 "[ . 1]"
1 26 HIS 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 7 LEU HA 1 7 LEU QB 2.212 . 2.824 2.145 2.132 2.163 . 0 0 "[ . 1]" 2
2 1 5 LYS HA 1 5 LYS QB 2.323 . 2.998 2.193 2.139 2.271 . 0 0 "[ . 1]" 2
3 1 7 LEU HA 1 10 ARG HB3 2.349 . 3.039 2.378 2.295 2.497 . 0 0 "[ . 1]" 2
4 1 7 LEU HA 1 10 ARG H 2.513 . 3.302 2.697 2.680 2.716 . 0 0 "[ . 1]" 2
5 1 14 CYS QB 1 15 GLU H 2.619 . 3.476 2.376 1.974 2.815 . 0 0 "[ . 1]" 2
6 1 15 GLU H 1 15 GLU HG3 2.676 . 3.571 2.562 2.199 2.987 . 0 0 "[ . 1]" 2
7 1 5 LYS H 1 8 LYS H 2.712 . 3.632 4.143 4.103 4.206 0.574 6 5 "[ ***+ -]" 2
8 1 5 LYS H 1 5 LYS HG3 2.735 . 3.670 2.571 2.428 2.794 . 0 0 "[ . 1]" 2
9 1 11 TYR QB 1 14 CYS H 2.836 . 3.841 2.578 2.426 2.672 . 0 0 "[ . 1]" 2
10 1 7 LEU HA 1 11 TYR H 2.867 . 3.895 3.313 3.283 3.349 . 0 0 "[ . 1]" 2
11 1 7 LEU QB 1 8 LYS HA 2.894 . 3.941 3.484 3.419 3.557 . 0 0 "[ . 1]" 2
12 1 7 LEU QB 1 8 LYS H 2.909 . 3.967 2.471 2.425 2.515 . 0 0 "[ . 1]" 2
13 1 7 LEU QB 1 11 TYR QD 2.921 . 3.987 2.628 2.436 2.785 . 0 0 "[ . 1]" 2
14 1 5 LYS HA 1 5 LYS QD 2.976 . 4.083 2.878 1.866 3.591 0.003 6 0 "[ . 1]" 2
15 1 17 ARG HB3 1 17 ARG HE 3.002 . 4.129 2.647 1.818 3.753 0.057 7 0 "[ . 1]" 2
16 1 7 LEU QD 1 16 MVA HG21 3.085 . 4.275 3.201 2.770 3.608 . 0 0 "[ . 1]" 2
17 1 7 LEU QB 1 11 TYR QE 3.152 . 4.394 2.938 2.597 3.360 . 0 0 "[ . 1]" 2
18 1 17 ARG HB3 1 19 ASP HB2 3.167 . 4.421 3.829 2.385 4.214 . 0 0 "[ . 1]" 2
19 1 17 ARG HB3 1 19 ASP H 3.237 . 4.547 3.765 3.167 4.612 0.065 2 0 "[ . 1]" 2
20 1 21 PRO HB2 1 22 ARG H 3.253 . 4.576 3.628 3.489 3.798 . 0 0 "[ . 1]" 2
21 1 7 LEU QD 1 23 TYR QD 3.257 . 4.583 2.682 2.440 2.871 . 0 0 "[ . 1]" 2
22 1 7 LEU QB 1 18 CYS H 3.259 . 4.586 4.135 3.900 4.306 . 0 0 "[ . 1]" 2
23 1 5 LYS QB 1 7 LEU H 3.297 . 4.656 4.085 4.028 4.190 . 0 0 "[ . 1]" 2
24 1 8 LYS QB 1 16 MVA HG21 3.320 . 4.698 5.143 4.844 5.659 0.961 7 3 "[ *-. + 1]" 2
25 1 11 TYR QB 1 25 MVA HG11 3.385 . 4.818 4.593 3.681 5.120 0.302 1 0 "[ . 1]" 2
26 1 4 CYS QB 1 16 MVA HG21 3.526 . 5.080 5.977 5.546 6.490 1.410 7 9 "[******+* -]" 2
27 1 15 GLU HA 1 17 ARG H 3.566 . 5.156 4.692 4.399 4.787 . 0 0 "[ . 1]" 2
28 1 17 ARG H 1 18 CYS H 3.636 . 5.289 4.033 3.902 4.142 . 0 0 "[ . 1]" 2
29 1 7 LEU HA 1 9 ABA H 3.636 . 5.289 4.329 4.289 4.376 . 0 0 "[ . 1]" 2
30 1 17 ARG HB2 1 17 ARG HE 3.675 . 5.363 3.997 2.719 4.456 . 0 0 "[ . 1]" 2
31 1 7 LEU HA 1 10 ARG HE 4.010 . 6.020 3.839 3.390 4.888 . 0 0 "[ . 1]" 2
32 1 7 LEU QB 1 10 ARG H 4.543 . 7.122 4.533 4.414 4.742 . 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 26
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 6.562
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0117
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0328
_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 0.000 0.000 . 0 "[ . 1]"
1 3 ABA 0.147 0.089 8 0 "[ . 1]"
1 4 CYS 0.000 0.000 . 0 "[ . 1]"
1 5 LYS 0.000 0.000 . 0 "[ . 1]"
1 6 ABA 0.167 0.103 5 0 "[ . 1]"
1 7 LEU 0.176 0.089 8 0 "[ . 1]"
1 8 LYS 0.000 0.000 . 0 "[ . 1]"
1 9 ABA 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 0.167 0.103 5 0 "[ . 1]"
1 11 TYR 0.029 0.029 9 0 "[ . 1]"
1 14 CYS 0.000 0.000 . 0 "[ . 1]"
1 15 GLU 0.016 0.016 8 0 "[ . 1]"
1 17 ARG 0.012 0.012 1 0 "[ . 1]"
1 19 ASP 0.285 0.064 9 0 "[ . 1]"
1 22 ARG 0.285 0.064 9 0 "[ . 1]"
1 24 GLU 0.012 0.012 1 0 "[ . 1]"
1 26 HIS 0.016 0.016 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 ABA H 1.900 . 2.000 1.906 1.852 1.980 . 0 0 "[ . 1]" 3
2 1 2 ASP O 1 6 ABA N 2.900 2.700 3.100 2.864 2.807 2.949 . 0 0 "[ . 1]" 3
3 1 3 ABA O 1 7 LEU H 1.900 . 2.000 2.001 1.936 2.089 0.089 8 0 "[ . 1]" 3
4 1 3 ABA O 1 7 LEU N 2.900 2.700 3.100 2.951 2.873 3.042 . 0 0 "[ . 1]" 3
5 1 4 CYS O 1 8 LYS H 1.900 . 2.000 1.927 1.886 1.985 . 0 0 "[ . 1]" 3
6 1 4 CYS O 1 8 LYS N 2.900 2.700 3.100 2.851 2.792 2.914 . 0 0 "[ . 1]" 3
7 1 5 LYS O 1 9 ABA H 1.900 . 2.000 1.902 1.838 1.951 . 0 0 "[ . 1]" 3
8 1 5 LYS O 1 9 ABA N 2.900 2.700 3.100 2.875 2.809 2.922 . 0 0 "[ . 1]" 3
9 1 6 ABA O 1 10 ARG H 1.900 . 2.000 1.999 1.954 2.103 0.103 5 0 "[ . 1]" 3
10 1 6 ABA O 1 10 ARG N 2.900 2.700 3.100 2.868 2.807 2.944 . 0 0 "[ . 1]" 3
11 1 7 LEU O 1 11 TYR H 1.900 . 2.000 1.920 1.862 2.029 0.029 9 0 "[ . 1]" 3
12 1 7 LEU O 1 11 TYR N 2.900 2.700 3.100 2.813 2.764 2.877 . 0 0 "[ . 1]" 3
13 1 11 TYR O 1 14 CYS H 1.900 . 2.000 1.933 1.875 1.980 . 0 0 "[ . 1]" 3
14 1 11 TYR O 1 14 CYS N 2.900 2.700 3.100 2.863 2.786 2.959 . 0 0 "[ . 1]" 3
15 1 19 ASP O 1 22 ARG H 1.900 . 2.000 2.017 1.930 2.064 0.064 9 0 "[ . 1]" 3
16 1 19 ASP O 1 22 ARG N 2.900 2.700 3.100 2.930 2.853 3.011 . 0 0 "[ . 1]" 3
17 1 19 ASP H 1 22 ARG O 1.900 . 2.000 1.839 1.790 1.891 0.010 4 0 "[ . 1]" 3
18 1 19 ASP N 1 22 ARG O 2.900 2.700 3.100 2.771 2.733 2.836 . 0 0 "[ . 1]" 3
19 1 17 ARG O 1 24 GLU H 1.900 . 2.000 1.891 1.811 1.975 . 0 0 "[ . 1]" 3
20 1 17 ARG O 1 24 GLU N 2.900 2.700 3.100 2.827 2.755 2.900 . 0 0 "[ . 1]" 3
21 1 17 ARG H 1 24 GLU O 1.900 . 2.000 1.871 1.812 1.954 . 0 0 "[ . 1]" 3
22 1 17 ARG N 1 24 GLU O 2.900 2.700 3.100 2.757 2.688 2.819 0.012 1 0 "[ . 1]" 3
23 1 15 GLU O 1 26 HIS H 1.900 . 2.000 1.908 1.823 2.016 0.016 8 0 "[ . 1]" 3
24 1 15 GLU O 1 26 HIS N 2.900 2.700 3.100 2.826 2.746 2.917 . 0 0 "[ . 1]" 3
25 1 15 GLU H 1 26 HIS O 1.900 . 2.000 1.880 1.804 1.932 . 0 0 "[ . 1]" 3
26 1 15 GLU N 1 26 HIS O 2.900 2.700 3.100 2.831 2.778 2.874 . 0 0 "[ . 1]" 3
stop_
save_
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