NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634746 |
6bzj   |
30389 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bzj
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 180
_Distance_constraint_stats_list.Viol_count 316
_Distance_constraint_stats_list.Viol_total 1454.570
_Distance_constraint_stats_list.Viol_max 0.871
_Distance_constraint_stats_list.Viol_rms 0.1450
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0359
_Distance_constraint_stats_list.Viol_average_violations_only 0.3069
_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 2 SER 0.598 0.175 14 0 "[ . 1 .]"
1 3 ALA 0.042 0.042 1 0 "[ . 1 .]"
1 4 GLY 5.501 0.871 3 5 "[ +-.** *1 .]"
1 5 LEU 10.257 0.871 3 8 "[ +-*** *1 * *]"
1 6 GLN 7.531 0.863 15 7 "[* *** - 1 * +]"
1 7 GLU 7.705 0.850 7 6 "[* *.*+* * .]"
1 8 LYS 8.538 0.850 7 7 "[* *-.*+* * .]"
1 9 GLU 5.491 0.796 3 4 "[* +*.- 1 .]"
1 10 ARG 3.710 0.863 4 3 "[ * +. 1 -]"
1 11 GLU 4.163 0.863 4 3 "[ * +. 1 -]"
1 12 LEU 0.027 0.014 10 0 "[ . 1 .]"
1 13 GLU 1.046 0.176 12 0 "[ . 1 .]"
1 14 ASP 0.011 0.005 7 0 "[ . 1 .]"
1 15 LEU 0.011 0.005 7 0 "[ . 1 .]"
1 16 LYS 0.077 0.046 11 0 "[ . 1 .]"
1 17 ASP 0.081 0.046 11 0 "[ . 1 .]"
1 18 ALA 0.004 0.002 14 0 "[ . 1 .]"
1 19 GLU 0.002 0.002 11 0 "[ . 1 .]"
1 20 LEU 0.148 0.146 8 0 "[ . 1 .]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 23 LEU 0.401 0.152 2 0 "[ . 1 .]"
1 24 ASN 0.133 0.069 4 0 "[ . 1 .]"
1 25 GLU 4.296 0.829 9 4 "[ *-. * +1 .]"
1 26 GLU 9.935 0.854 7 6 "[ **-.*+ *1 .]"
1 27 ARG 5.909 0.854 7 6 "[ **-.*+ *1 .]"
1 28 HIS 0.337 0.145 4 0 "[ . 1 .]"
1 29 ASP 0.098 0.031 11 0 "[ . 1 .]"
1 30 HIS 0.262 0.035 5 0 "[ . 1 .]"
1 31 ASP 0.234 0.035 5 0 "[ . 1 .]"
1 32 LYS 0.843 0.153 6 0 "[ . 1 .]"
1 33 ARG 0.958 0.148 7 0 "[ . 1 .]"
1 34 GLU 0.615 0.160 5 0 "[ . 1 .]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 36 GLU 0.010 0.010 3 0 "[ . 1 .]"
1 37 ARG 0.010 0.010 3 0 "[ . 1 .]"
1 38 LYS 0.015 0.006 12 0 "[ . 1 .]"
1 39 ALA 0.015 0.006 12 0 "[ . 1 .]"
1 40 LEU 0.135 0.135 8 0 "[ . 1 .]"
1 41 GLU 1.592 0.482 2 0 "[ . 1 .]"
1 42 ASP 2.912 0.482 2 0 "[ . 1 .]"
1 43 LYS 1.434 0.215 14 0 "[ . 1 .]"
1 44 LEU 0.386 0.217 13 0 "[ . 1 .]"
1 45 ALA 0.648 0.217 13 0 "[ . 1 .]"
1 46 ASP 6.503 0.835 2 8 "[ +-*. *** **.]"
1 47 LYS 11.595 0.835 2 10 "[ +-*.***** **.]"
1 48 GLN 13.567 0.864 2 12 "[*+******** *-.]"
1 49 GLU 14.730 0.864 2 12 "[*+**** *** **-.]"
1 50 HIS 11.456 0.833 4 10 "[***+*** -1 ** .]"
1 51 LEU 6.744 0.833 4 7 "[** +*** -1 .]"
1 52 ASP 1.347 0.235 14 0 "[ . 1 .]"
1 53 GLY 1.720 0.188 6 0 "[ . 1 .]"
1 54 ALA 5.241 0.786 11 5 "[ -. * *+ * .]"
1 55 LEU 4.694 0.786 11 5 "[ -. * *+ * .]"
1 56 ARG 10.252 0.850 15 12 "[*********1 - *+]"
1 57 TYR 9.711 0.850 15 12 "[*********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 SER H 1 4 GLY H 4.200 2.200 5.000 4.572 4.131 5.175 0.175 14 0 "[ . 1 .]" 1
2 1 3 ALA HA 1 4 GLY H 3.500 3.000 4.000 3.467 2.958 3.541 0.042 1 0 "[ . 1 .]" 1
3 1 4 GLY H 1 4 GLY QA 2.500 . 3.500 2.247 2.201 2.507 . 0 0 "[ . 1 .]" 1
4 1 4 GLY QA 1 5 LEU H 3.500 3.000 4.000 2.676 2.129 2.934 0.871 3 5 "[ +-.** *1 .]" 1
5 1 5 LEU H 1 5 LEU HG 3.500 2.500 4.500 3.205 2.371 4.449 0.129 14 0 "[ . 1 .]" 1
6 1 5 LEU HA 1 6 GLN H 3.500 3.000 4.000 3.012 2.137 3.555 0.863 15 5 "[ *** 1 - +]" 1
7 1 5 LEU HG 1 6 GLN H 4.500 2.500 5.000 4.313 3.177 5.040 0.040 11 0 "[ . 1 .]" 1
8 1 6 GLN H 1 6 GLN QG 3.500 2.500 4.500 3.118 2.323 4.067 0.177 9 0 "[ . 1 .]" 1
9 1 6 GLN HA 1 7 GLU H 3.500 3.000 4.000 3.189 2.171 3.539 0.829 4 3 "[* +. - 1 .]" 1
10 1 7 GLU H 1 7 GLU QB 2.500 . 3.500 2.591 2.253 3.299 . 0 0 "[ . 1 .]" 1
11 1 7 GLU H 1 7 GLU QG 3.500 2.500 4.500 3.071 2.333 4.097 0.167 13 0 "[ . 1 .]" 1
12 1 7 GLU HA 1 8 LYS H 3.500 3.000 4.000 2.937 2.150 3.550 0.850 7 5 "[ -.*+* * .]" 1
13 1 7 GLU QB 1 8 LYS H 3.500 2.500 4.500 3.282 2.565 4.051 . 0 0 "[ . 1 .]" 1
14 1 8 LYS H 1 8 LYS QB 2.500 . 3.500 2.600 2.248 3.343 . 0 0 "[ . 1 .]" 1
15 1 8 LYS H 1 8 LYS QG 3.500 2.500 4.500 3.014 2.353 3.966 0.147 11 0 "[ . 1 .]" 1
16 1 8 LYS HA 1 9 GLU H 3.500 3.000 4.000 3.036 2.204 3.550 0.796 3 4 "[* +*.- 1 .]" 1
17 1 9 GLU H 1 9 GLU QB 2.500 . 3.500 2.572 2.329 3.378 . 0 0 "[ . 1 .]" 1
18 1 9 GLU H 1 9 GLU QG 3.500 2.500 4.500 2.706 2.317 4.115 0.183 4 0 "[ . 1 .]" 1
19 1 9 GLU HA 1 10 ARG H 3.500 3.000 4.000 3.285 2.726 3.560 0.274 15 0 "[ . 1 .]" 1
20 1 9 GLU QG 1 10 ARG H 4.500 2.500 5.000 4.152 3.492 4.732 . 0 0 "[ . 1 .]" 1
21 1 10 ARG H 1 10 ARG QB 2.500 . 3.500 2.574 2.251 3.323 . 0 0 "[ . 1 .]" 1
22 1 10 ARG HA 1 11 GLU H 3.500 3.000 4.000 3.127 2.137 3.554 0.863 4 3 "[ * +. 1 -]" 1
23 1 10 ARG QB 1 11 GLU H 3.500 2.500 4.500 3.093 2.498 3.868 0.002 3 0 "[ . 1 .]" 1
24 1 11 GLU H 1 11 GLU QB 2.500 . 3.500 2.332 2.243 2.391 . 0 0 "[ . 1 .]" 1
25 1 11 GLU H 1 11 GLU QG 3.500 2.500 4.500 2.850 2.314 4.044 0.186 5 0 "[ . 1 .]" 1
26 1 11 GLU HA 1 12 LEU H 3.500 3.000 4.000 3.521 3.432 3.569 . 0 0 "[ . 1 .]" 1
27 1 11 GLU QB 1 12 LEU H 3.500 2.500 4.500 2.820 2.486 3.688 0.014 10 0 "[ . 1 .]" 1
28 1 12 LEU H 1 12 LEU QB 2.500 . 3.500 2.337 2.246 2.417 . 0 0 "[ . 1 .]" 1
29 1 12 LEU HA 1 13 GLU H 3.500 3.000 4.000 3.537 3.482 3.551 . 0 0 "[ . 1 .]" 1
30 1 12 LEU QB 1 13 GLU H 3.500 2.500 4.500 2.588 2.493 2.784 0.007 14 0 "[ . 1 .]" 1
31 1 12 LEU MD1 1 13 GLU H 4.500 2.500 5.000 4.462 3.799 4.723 . 0 0 "[ . 1 .]" 1
32 1 13 GLU H 1 13 GLU QB 2.500 . 3.500 2.304 2.250 2.376 . 0 0 "[ . 1 .]" 1
33 1 13 GLU H 1 13 GLU QG 3.500 2.500 4.500 3.226 2.324 4.051 0.176 12 0 "[ . 1 .]" 1
34 1 13 GLU H 1 14 ASP H 2.800 2.300 3.300 2.667 2.633 2.697 . 0 0 "[ . 1 .]" 1
35 1 13 GLU HA 1 14 ASP H 3.500 3.000 4.000 3.540 3.533 3.550 . 0 0 "[ . 1 .]" 1
36 1 13 GLU QB 1 14 ASP H 3.500 2.500 4.500 2.588 2.521 2.686 . 0 0 "[ . 1 .]" 1
37 1 13 GLU QG 1 14 ASP H 4.500 2.500 5.000 3.960 3.593 4.259 . 0 0 "[ . 1 .]" 1
38 1 14 ASP H 1 14 ASP HA 2.500 . 3.000 2.815 2.809 2.818 . 0 0 "[ . 1 .]" 1
39 1 14 ASP H 1 14 ASP QB 2.500 . 3.500 2.292 2.251 2.357 . 0 0 "[ . 1 .]" 1
40 1 14 ASP HA 1 15 LEU H 3.500 3.000 4.000 3.547 3.537 3.552 . 0 0 "[ . 1 .]" 1
41 1 14 ASP QB 1 15 LEU H 3.500 2.500 4.500 2.548 2.495 2.611 0.005 7 0 "[ . 1 .]" 1
42 1 15 LEU H 1 15 LEU HA 2.500 . 3.000 2.821 2.812 2.828 . 0 0 "[ . 1 .]" 1
43 1 15 LEU H 1 15 LEU QB 2.500 . 3.500 2.328 2.247 2.376 . 0 0 "[ . 1 .]" 1
44 1 15 LEU HA 1 18 ALA H 3.400 2.900 3.900 3.458 3.396 3.510 . 0 0 "[ . 1 .]" 1
45 1 15 LEU MD1 1 16 LYS H 4.500 2.500 5.000 4.429 3.808 4.540 . 0 0 "[ . 1 .]" 1
46 1 16 LYS H 1 16 LYS HA 2.500 . 3.000 2.815 2.803 2.823 . 0 0 "[ . 1 .]" 1
47 1 16 LYS H 1 16 LYS QB 2.500 . 3.500 2.288 2.239 2.367 . 0 0 "[ . 1 .]" 1
48 1 16 LYS HA 1 17 ASP H 3.500 3.000 4.000 3.546 3.536 3.554 . 0 0 "[ . 1 .]" 1
49 1 16 LYS QB 1 17 ASP H 3.500 2.500 4.500 2.536 2.478 2.615 0.022 11 0 "[ . 1 .]" 1
50 1 16 LYS QD 1 17 ASP H 4.500 2.500 5.000 4.641 4.467 5.046 0.046 11 0 "[ . 1 .]" 1
51 1 16 LYS QG 1 17 ASP H 4.500 2.500 5.000 3.737 3.486 4.141 . 0 0 "[ . 1 .]" 1
52 1 17 ASP H 1 17 ASP HA 2.500 . 3.000 2.816 2.810 2.819 . 0 0 "[ . 1 .]" 1
53 1 17 ASP H 1 17 ASP QB 2.500 . 3.500 2.304 2.251 2.352 . 0 0 "[ . 1 .]" 1
54 1 17 ASP HA 1 18 ALA H 3.500 3.000 4.000 3.542 3.527 3.551 . 0 0 "[ . 1 .]" 1
55 1 17 ASP QB 1 18 ALA H 3.500 2.500 4.500 2.563 2.498 2.609 0.002 14 0 "[ . 1 .]" 1
56 1 18 ALA H 1 18 ALA HA 2.500 . 3.000 2.815 2.805 2.818 . 0 0 "[ . 1 .]" 1
57 1 18 ALA H 1 18 ALA MB 2.500 . 3.500 2.221 2.194 2.232 . 0 0 "[ . 1 .]" 1
58 1 18 ALA HA 1 19 GLU H 3.500 3.000 4.000 3.540 3.537 3.544 . 0 0 "[ . 1 .]" 1
59 1 19 GLU H 1 19 GLU QB 2.500 . 3.500 2.311 2.250 2.384 . 0 0 "[ . 1 .]" 1
60 1 19 GLU H 1 21 LYS H 4.200 2.200 5.000 4.177 4.087 4.258 . 0 0 "[ . 1 .]" 1
61 1 19 GLU HA 1 20 LEU H 3.500 3.000 4.000 3.545 3.537 3.568 . 0 0 "[ . 1 .]" 1
62 1 19 GLU QB 1 20 LEU H 3.500 2.500 4.500 2.569 2.498 2.610 0.002 11 0 "[ . 1 .]" 1
63 1 19 GLU QG 1 20 LEU H 4.500 2.500 5.000 3.887 3.546 4.151 . 0 0 "[ . 1 .]" 1
64 1 20 LEU H 1 20 LEU QB 2.500 . 3.500 2.302 2.151 2.374 . 0 0 "[ . 1 .]" 1
65 1 20 LEU H 1 20 LEU MD1 4.500 2.500 5.000 3.651 2.354 4.034 0.146 8 0 "[ . 1 .]" 1
66 1 20 LEU HA 1 21 LYS H 3.500 3.000 4.000 3.541 3.531 3.555 . 0 0 "[ . 1 .]" 1
67 1 20 LEU MD1 1 21 LYS H 4.500 2.500 5.000 4.460 4.205 4.775 . 0 0 "[ . 1 .]" 1
68 1 21 LYS H 1 21 LYS QB 2.500 . 3.500 2.294 2.244 2.367 . 0 0 "[ . 1 .]" 1
69 1 21 LYS H 1 22 ARG H 2.800 2.300 3.300 2.694 2.661 2.724 . 0 0 "[ . 1 .]" 1
70 1 22 ARG H 1 22 ARG HA 2.500 . 3.000 2.815 2.805 2.825 . 0 0 "[ . 1 .]" 1
71 1 22 ARG H 1 22 ARG QB 2.500 . 3.500 2.268 2.238 2.363 . 0 0 "[ . 1 .]" 1
72 1 22 ARG H 1 22 ARG QD 4.500 2.500 5.000 4.416 3.633 4.672 . 0 0 "[ . 1 .]" 1
73 1 22 ARG HA 1 23 LEU H 3.500 3.000 4.000 3.547 3.525 3.553 . 0 0 "[ . 1 .]" 1
74 1 22 ARG QG 1 23 LEU H 4.500 2.500 5.000 3.628 3.446 4.139 . 0 0 "[ . 1 .]" 1
75 1 23 LEU H 1 23 LEU MD1 4.500 2.500 5.000 3.472 2.348 4.034 0.152 2 0 "[ . 1 .]" 1
76 1 23 LEU HA 1 24 ASN H 3.500 3.000 4.000 3.538 3.522 3.567 . 0 0 "[ . 1 .]" 1
77 1 23 LEU QB 1 24 ASN H 3.500 2.500 4.500 2.602 2.499 2.751 0.001 5 0 "[ . 1 .]" 1
78 1 23 LEU MD1 1 24 ASN H 4.500 2.500 5.000 4.450 4.197 4.546 . 0 0 "[ . 1 .]" 1
79 1 23 LEU HG 1 24 ASN H 4.500 2.500 5.000 4.288 3.640 5.069 0.069 4 0 "[ . 1 .]" 1
80 1 24 ASN H 1 24 ASN HA 2.500 . 3.000 2.813 2.799 2.818 . 0 0 "[ . 1 .]" 1
81 1 24 ASN H 1 24 ASN QB 2.500 . 3.500 2.286 2.231 2.421 . 0 0 "[ . 1 .]" 1
82 1 24 ASN QB 1 25 GLU H 3.500 2.500 4.500 2.645 2.516 3.734 . 0 0 "[ . 1 .]" 1
83 1 25 GLU H 1 25 GLU QB 2.500 . 3.500 2.746 2.254 3.341 . 0 0 "[ . 1 .]" 1
84 1 25 GLU HA 1 26 GLU H 3.500 3.000 4.000 2.911 2.171 3.543 0.829 9 4 "[ *-. * +1 .]" 1
85 1 26 GLU H 1 26 GLU QB 2.500 . 3.500 2.564 2.250 3.350 . 0 0 "[ . 1 .]" 1
86 1 26 GLU H 1 26 GLU HG2 3.500 2.500 4.500 3.641 2.525 4.481 . 0 0 "[ . 1 .]" 1
87 1 26 GLU HA 1 27 ARG H 3.500 3.000 4.000 2.784 2.146 3.536 0.854 7 6 "[ **-.*+ *1 .]" 1
88 1 27 ARG H 1 27 ARG QB 2.500 . 3.500 2.555 2.253 3.335 . 0 0 "[ . 1 .]" 1
89 1 27 ARG HA 1 28 HIS H 3.500 3.000 4.000 3.384 2.855 3.562 0.145 4 0 "[ . 1 .]" 1
90 1 27 ARG HA 1 30 HIS H 3.400 2.900 3.900 3.489 3.284 3.923 0.023 7 0 "[ . 1 .]" 1
91 1 27 ARG QB 1 28 HIS H 3.500 2.500 4.500 3.102 2.517 3.871 . 0 0 "[ . 1 .]" 1
92 1 28 HIS H 1 28 HIS HA 2.500 . 3.000 2.826 2.812 2.896 . 0 0 "[ . 1 .]" 1
93 1 28 HIS H 1 28 HIS QB 2.500 . 3.500 2.350 2.255 2.445 . 0 0 "[ . 1 .]" 1
94 1 28 HIS QB 1 29 ASP H 3.500 2.500 4.500 2.755 2.469 3.679 0.031 11 0 "[ . 1 .]" 1
95 1 29 ASP H 1 29 ASP QB 2.500 . 3.500 2.329 2.252 2.497 . 0 0 "[ . 1 .]" 1
96 1 29 ASP QB 1 30 HIS H 3.500 2.500 4.500 2.645 2.494 3.676 0.006 2 0 "[ . 1 .]" 1
97 1 30 HIS H 1 30 HIS HA 2.500 . 3.000 2.819 2.809 2.831 . 0 0 "[ . 1 .]" 1
98 1 30 HIS H 1 30 HIS QB 2.500 . 3.500 2.298 2.252 2.364 . 0 0 "[ . 1 .]" 1
99 1 30 HIS QB 1 31 ASP H 3.500 2.500 4.500 2.535 2.465 2.620 0.035 5 0 "[ . 1 .]" 1
100 1 31 ASP H 1 31 ASP HA 2.500 . 3.000 2.816 2.814 2.818 . 0 0 "[ . 1 .]" 1
101 1 31 ASP H 1 31 ASP QB 2.500 . 3.500 2.323 2.252 2.351 . 0 0 "[ . 1 .]" 1
102 1 31 ASP H 1 32 LYS H 2.800 2.300 3.300 2.686 2.662 2.717 . 0 0 "[ . 1 .]" 1
103 1 31 ASP HA 1 32 LYS H 3.500 3.000 4.000 3.540 3.531 3.552 . 0 0 "[ . 1 .]" 1
104 1 31 ASP HA 1 34 GLU H 3.400 2.900 3.900 3.456 3.381 3.553 . 0 0 "[ . 1 .]" 1
105 1 31 ASP QB 1 32 LYS H 3.500 2.500 4.500 2.581 2.497 2.620 0.003 1 0 "[ . 1 .]" 1
106 1 32 LYS H 1 32 LYS HA 2.500 . 3.000 2.820 2.812 2.831 . 0 0 "[ . 1 .]" 1
107 1 32 LYS H 1 32 LYS QB 2.500 . 3.500 2.297 2.252 2.369 . 0 0 "[ . 1 .]" 1
108 1 32 LYS H 1 32 LYS QG 3.500 2.500 4.500 3.318 2.347 3.960 0.153 6 0 "[ . 1 .]" 1
109 1 33 ARG H 1 33 ARG HA 2.500 . 3.000 2.821 2.803 2.835 . 0 0 "[ . 1 .]" 1
110 1 33 ARG H 1 33 ARG QB 2.500 . 3.500 2.303 2.236 2.365 . 0 0 "[ . 1 .]" 1
111 1 33 ARG H 1 33 ARG QG 3.500 2.500 4.500 3.219 2.352 4.025 0.148 7 0 "[ . 1 .]" 1
112 1 33 ARG HA 1 34 GLU H 3.500 3.000 4.000 3.542 3.529 3.554 . 0 0 "[ . 1 .]" 1
113 1 33 ARG QB 1 34 GLU H 3.500 2.500 4.500 2.563 2.489 2.647 0.011 15 0 "[ . 1 .]" 1
114 1 34 GLU H 1 34 GLU QB 2.500 . 3.500 2.281 2.248 2.371 . 0 0 "[ . 1 .]" 1
115 1 34 GLU H 1 34 GLU QG 3.500 2.500 4.500 3.564 2.340 4.041 0.160 5 0 "[ . 1 .]" 1
116 1 34 GLU QB 1 35 ALA H 3.500 2.500 4.500 2.553 2.504 2.632 . 0 0 "[ . 1 .]" 1
117 1 35 ALA H 1 35 ALA HA 2.500 . 3.000 2.816 2.813 2.819 . 0 0 "[ . 1 .]" 1
118 1 35 ALA H 1 35 ALA MB 2.500 . 3.500 2.222 2.206 2.234 . 0 0 "[ . 1 .]" 1
119 1 36 GLU HA 1 37 ARG H 3.500 3.000 4.000 3.547 3.537 3.566 . 0 0 "[ . 1 .]" 1
120 1 36 GLU QB 1 37 ARG H 3.500 2.500 4.500 2.559 2.490 2.627 0.010 3 0 "[ . 1 .]" 1
121 1 37 ARG H 1 37 ARG QB 2.500 . 3.500 2.340 2.251 2.400 . 0 0 "[ . 1 .]" 1
122 1 37 ARG HA 1 38 LYS H 3.500 3.000 4.000 3.543 3.532 3.557 . 0 0 "[ . 1 .]" 1
123 1 38 LYS H 1 38 LYS QB 2.500 . 3.500 2.310 2.245 2.366 . 0 0 "[ . 1 .]" 1
124 1 38 LYS HA 1 39 ALA H 3.500 3.000 4.000 3.544 3.535 3.555 . 0 0 "[ . 1 .]" 1
125 1 38 LYS QB 1 39 ALA H 3.500 2.500 4.500 2.560 2.494 2.623 0.006 12 0 "[ . 1 .]" 1
126 1 38 LYS QG 1 39 ALA H 4.500 2.500 5.000 3.884 3.552 4.150 . 0 0 "[ . 1 .]" 1
127 1 39 ALA H 1 39 ALA HA 2.500 . 3.000 2.816 2.815 2.820 . 0 0 "[ . 1 .]" 1
128 1 39 ALA HA 1 40 LEU H 3.500 3.000 4.000 3.540 3.532 3.545 . 0 0 "[ . 1 .]" 1
129 1 39 ALA MB 1 40 LEU H 3.500 2.500 4.500 2.540 2.518 2.585 . 0 0 "[ . 1 .]" 1
130 1 40 LEU H 1 40 LEU QB 2.500 . 3.500 2.299 2.152 2.374 . 0 0 "[ . 1 .]" 1
131 1 40 LEU H 1 40 LEU MD1 4.500 2.500 5.000 3.665 2.365 4.035 0.135 8 0 "[ . 1 .]" 1
132 1 40 LEU H 1 41 GLU H 2.800 2.300 3.300 2.673 2.547 2.741 . 0 0 "[ . 1 .]" 1
133 1 41 GLU H 1 41 GLU HA 2.500 . 3.000 2.829 2.816 2.864 . 0 0 "[ . 1 .]" 1
134 1 41 GLU H 1 41 GLU QB 2.500 . 3.500 2.336 2.251 2.389 . 0 0 "[ . 1 .]" 1
135 1 41 GLU HA 1 42 ASP H 3.500 3.000 4.000 3.337 2.518 3.549 0.482 2 0 "[ . 1 .]" 1
136 1 41 GLU QB 1 42 ASP H 3.500 2.500 4.500 2.558 2.421 2.612 0.079 3 0 "[ . 1 .]" 1
137 1 42 ASP H 1 42 ASP HA 2.500 . 3.000 2.620 2.285 2.927 . 0 0 "[ . 1 .]" 1
138 1 42 ASP H 1 42 ASP QB 2.500 . 3.500 2.567 2.253 3.259 . 0 0 "[ . 1 .]" 1
139 1 42 ASP HA 1 43 LYS H 3.500 3.000 4.000 3.186 2.785 3.551 0.215 14 0 "[ . 1 .]" 1
140 1 42 ASP HA 1 45 ALA H 3.400 2.900 3.900 3.544 3.203 4.045 0.145 10 0 "[ . 1 .]" 1
141 1 42 ASP QB 1 43 LYS H 3.500 2.500 4.500 3.014 2.357 3.946 0.143 15 0 "[ . 1 .]" 1
142 1 43 LYS H 1 43 LYS QG 3.500 2.500 4.500 3.496 2.349 4.034 0.151 4 0 "[ . 1 .]" 1
143 1 44 LEU H 1 44 LEU HA 2.500 . 3.000 2.758 2.299 2.938 . 0 0 "[ . 1 .]" 1
144 1 44 LEU H 1 44 LEU QB 2.500 . 3.500 2.504 2.244 3.397 . 0 0 "[ . 1 .]" 1
145 1 44 LEU HA 1 45 ALA H 3.500 3.000 4.000 3.485 3.209 3.552 . 0 0 "[ . 1 .]" 1
146 1 44 LEU QB 1 45 ALA H 3.500 2.500 4.500 2.774 2.485 3.756 0.015 14 0 "[ . 1 .]" 1
147 1 44 LEU MD1 1 45 ALA H 4.500 2.500 5.000 4.456 3.254 5.217 0.217 13 0 "[ . 1 .]" 1
148 1 44 LEU HG 1 45 ALA H 4.500 2.500 5.000 4.179 2.569 4.978 . 0 0 "[ . 1 .]" 1
149 1 45 ALA H 1 45 ALA MB 2.500 . 3.500 2.310 2.196 2.856 . 0 0 "[ . 1 .]" 1
150 1 45 ALA H 1 46 ASP H 2.800 2.300 3.300 2.706 2.663 2.870 . 0 0 "[ . 1 .]" 1
151 1 45 ALA HA 1 46 ASP H 3.500 3.000 4.000 3.429 2.952 3.551 0.048 1 0 "[ . 1 .]" 1
152 1 45 ALA MB 1 46 ASP H 3.500 2.500 4.500 2.757 2.521 3.623 . 0 0 "[ . 1 .]" 1
153 1 46 ASP H 1 46 ASP HA 2.500 . 3.000 2.832 2.301 2.941 . 0 0 "[ . 1 .]" 1
154 1 46 ASP H 1 46 ASP QB 2.500 . 3.500 2.494 2.294 3.204 . 0 0 "[ . 1 .]" 1
155 1 46 ASP HA 1 47 LYS H 3.500 3.000 4.000 2.755 2.165 3.546 0.835 2 8 "[ +-*. *** **.]" 1
156 1 46 ASP QB 1 47 LYS H 3.500 2.500 4.500 3.245 2.426 3.954 0.074 3 0 "[ . 1 .]" 1
157 1 47 LYS HA 1 48 GLN H 3.500 3.000 4.000 2.883 2.166 3.552 0.834 8 6 "[ - .**+ * *.]" 1
158 1 48 GLN HA 1 49 GLU H 3.500 3.000 4.000 2.536 2.136 3.541 0.864 2 11 "[*+**** *** *-.]" 1
159 1 49 GLU HA 1 50 HIS H 3.500 3.000 4.000 2.707 2.169 3.553 0.831 1 7 "[+ *** -1 ** .]" 1
160 1 49 GLU QB 1 50 HIS H 3.500 2.500 4.500 3.169 2.600 3.918 . 0 0 "[ . 1 .]" 1
161 1 50 HIS HA 1 51 LEU H 3.500 3.000 4.000 2.918 2.167 3.571 0.833 4 7 "[** +*** -1 .]" 1
162 1 51 LEU H 1 51 LEU HA 2.500 . 3.000 2.787 2.322 2.950 . 0 0 "[ . 1 .]" 1
163 1 51 LEU H 1 51 LEU MD1 4.500 2.500 5.000 3.788 3.498 4.343 . 0 0 "[ . 1 .]" 1
164 1 51 LEU H 1 51 LEU HG 3.500 2.500 4.500 3.010 2.366 4.477 0.134 5 0 "[ . 1 .]" 1
165 1 51 LEU HA 1 52 ASP H 3.500 3.000 4.000 3.325 2.765 3.554 0.235 14 0 "[ . 1 .]" 1
166 1 51 LEU HG 1 52 ASP H 4.500 2.500 5.000 4.364 3.625 5.014 0.014 6 0 "[ . 1 .]" 1
167 1 52 ASP H 1 52 ASP HA 2.500 . 3.000 2.716 2.296 2.923 . 0 0 "[ . 1 .]" 1
168 1 52 ASP H 1 52 ASP QB 2.500 . 3.500 2.720 2.256 3.267 . 0 0 "[ . 1 .]" 1
169 1 52 ASP HA 1 53 GLY H 3.500 3.000 4.000 3.216 2.855 3.548 0.145 5 0 "[ . 1 .]" 1
170 1 52 ASP QB 1 53 GLY H 3.500 2.500 4.500 3.357 2.436 3.953 0.064 11 0 "[ . 1 .]" 1
171 1 53 GLY H 1 53 GLY QA 2.500 . 3.500 2.266 2.203 2.505 . 0 0 "[ . 1 .]" 1
172 1 53 GLY QA 1 54 ALA H 3.500 2.500 4.500 2.653 2.312 2.924 0.188 6 0 "[ . 1 .]" 1
173 1 54 ALA H 1 54 ALA HA 2.500 . 3.000 2.757 2.292 2.918 . 0 0 "[ . 1 .]" 1
174 1 54 ALA H 1 54 ALA MB 2.500 . 3.500 2.338 2.193 2.856 . 0 0 "[ . 1 .]" 1
175 1 54 ALA HA 1 55 LEU H 3.500 3.000 4.000 3.011 2.214 3.545 0.786 11 5 "[ -. * *+ * .]" 1
176 1 55 LEU HA 1 56 ARG H 3.500 3.000 4.000 3.415 2.697 3.553 0.303 10 0 "[ . 1 .]" 1
177 1 56 ARG H 1 56 ARG QB 2.500 . 3.500 2.392 2.238 3.330 . 0 0 "[ . 1 .]" 1
178 1 56 ARG HA 1 57 TYR H 3.500 3.000 4.000 2.427 2.150 3.556 0.850 15 12 "[*********1 - *+]" 1
179 1 56 ARG QB 1 57 TYR H 3.500 2.500 4.500 3.173 2.508 3.846 . 0 0 "[ . 1 .]" 1
180 1 57 TYR H 1 57 TYR QB 2.500 . 3.500 2.608 2.253 3.160 . 0 0 "[ . 1 .]" 1
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