NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406584 |
1xrz   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xrz
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 201
_Distance_constraint_stats_list.Viol_count 547
_Distance_constraint_stats_list.Viol_total 751.100
_Distance_constraint_stats_list.Viol_max 1.713
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0404
_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 LYS 0.048 0.025 7 0 "[ . 1 . 2 . 3 ]"
1 2 THR 1.125 0.114 26 0 "[ . 1 . 2 . 3 ]"
1 3 TYR 1.154 0.121 17 0 "[ . 1 . 2 . 3 ]"
1 4 GLN 0.113 0.071 2 0 "[ . 1 . 2 . 3 ]"
1 5 CYS 1.777 0.920 17 1 "[ . 1 . + 2 . 3 ]"
1 6 GLN 1.175 0.066 33 0 "[ . 1 . 2 . 3 ]"
1 7 TYR 0.003 0.003 10 0 "[ . 1 . 2 . 3 ]"
1 8 CYS 2.874 0.081 18 0 "[ . 1 . 2 . 3 ]"
1 9 GLU 1.175 0.065 25 0 "[ . 1 . 2 . 3 ]"
1 11 ARG 0.102 0.042 2 0 "[ . 1 . 2 . 3 ]"
1 12 SER 2.622 1.713 17 1 "[ . 1 . + 2 . 3 ]"
1 13 ALA 0.044 0.016 32 0 "[ . 1 . 2 . 3 ]"
1 14 ASP 0.400 0.043 31 0 "[ . 1 . 2 . 3 ]"
1 15 SER 1.255 0.646 17 1 "[ . 1 . + 2 . 3 ]"
1 16 SER 0.149 0.098 21 0 "[ . 1 . 2 . 3 ]"
1 17 ASN 0.249 0.098 21 0 "[ . 1 . 2 . 3 ]"
1 18 LEU 8.544 1.713 17 1 "[ . 1 . + 2 . 3 ]"
1 19 LYS 2.695 0.099 9 0 "[ . 1 . 2 . 3 ]"
1 20 THR 0.672 0.072 30 0 "[ . 1 . 2 . 3 ]"
1 21 HIS 2.851 0.223 17 0 "[ . 1 . 2 . 3 ]"
1 22 ILE 4.348 0.099 9 0 "[ . 1 . 2 . 3 ]"
1 23 LYS 0.068 0.026 19 0 "[ . 1 . 2 . 3 ]"
1 24 THR 0.724 0.072 30 0 "[ . 1 . 2 . 3 ]"
1 25 LYS 0.257 0.041 26 0 "[ . 1 . 2 . 3 ]"
1 26 HIS 4.885 0.081 18 0 "[ . 1 . 2 . 3 ]"
1 27 SER 2.367 0.136 26 0 "[ . 1 . 2 . 3 ]"
1 28 LYS 1.778 0.136 26 0 "[ . 1 . 2 . 3 ]"
1 29 GLU 0.646 0.089 18 0 "[ . 1 . 2 . 3 ]"
1 30 LYS 0.080 0.068 5 0 "[ . 1 . 2 . 3 ]"
2 1 ZN 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
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 1 LYS CA 1 3 TYR CA 7.200 4.700 7.200 6.970 5.780 7.225 0.025 7 0 "[ . 1 . 2 . 3 ]" 1
2 1 2 THR CA 1 4 GLN CA 7.200 4.700 7.200 6.738 5.938 7.123 . 0 0 "[ . 1 . 2 . 3 ]" 1
3 1 2 THR CG2 1 12 SER H 5.400 . 5.400 5.018 3.756 5.451 0.051 2 0 "[ . 1 . 2 . 3 ]" 1
4 1 2 THR HA 1 3 TYR CG 6.400 . 6.400 4.346 4.021 4.640 . 0 0 "[ . 1 . 2 . 3 ]" 1
5 1 2 THR HA 1 3 TYR H 2.700 . 2.700 2.366 2.148 2.651 . 0 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 THR HA 1 13 ALA HA 3.400 . 3.400 2.746 1.921 3.416 0.016 32 0 "[ . 1 . 2 . 3 ]" 1
7 1 2 THR HB 1 3 TYR H 3.400 . 3.400 2.852 2.080 3.514 0.114 26 0 "[ . 1 . 2 . 3 ]" 1
8 1 3 TYR CA 1 5 CYS CA 7.200 4.700 7.200 6.808 6.273 7.152 . 0 0 "[ . 1 . 2 . 3 ]" 1
9 1 3 TYR CG 1 13 ALA HA 6.400 . 6.400 4.850 3.902 5.660 . 0 0 "[ . 1 . 2 . 3 ]" 1
10 1 3 TYR CG 1 15 SER HA 6.400 . 6.400 4.621 3.285 6.169 . 0 0 "[ . 1 . 2 . 3 ]" 1
11 1 3 TYR CG 1 18 LEU CD2 6.600 . 6.600 5.418 4.660 6.696 0.096 17 0 "[ . 1 . 2 . 3 ]" 1
12 1 3 TYR CZ 1 13 ALA HA 6.400 . 6.400 5.664 4.472 6.412 0.012 5 0 "[ . 1 . 2 . 3 ]" 1
13 1 3 TYR CZ 1 15 SER HB2 8.100 . 8.100 5.161 2.842 7.185 . 0 0 "[ . 1 . 2 . 3 ]" 1
14 1 3 TYR CZ 1 15 SER HB3 8.100 . 8.100 5.484 2.854 8.033 . 0 0 "[ . 1 . 2 . 3 ]" 1
15 1 3 TYR HA 1 4 GLN H 2.700 . 2.700 2.256 2.074 2.522 . 0 0 "[ . 1 . 2 . 3 ]" 1
16 1 3 TYR HB2 1 12 SER H 4.300 . 4.300 3.488 2.676 4.146 . 0 0 "[ . 1 . 2 . 3 ]" 1
17 1 3 TYR HB3 1 4 GLN H 4.300 . 4.300 3.073 2.189 4.109 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 3 TYR HB3 1 18 LEU CD2 4.500 . 4.500 3.618 2.877 4.621 0.121 17 0 "[ . 1 . 2 . 3 ]" 1
19 1 3 TYR O 1 12 SER H 2.500 . 2.500 2.076 1.899 2.533 0.033 20 0 "[ . 1 . 2 . 3 ]" 1
20 1 3 TYR O 1 12 SER N 3.400 2.200 3.400 3.018 2.826 3.398 . 0 0 "[ . 1 . 2 . 3 ]" 1
21 1 4 GLN CA 1 6 GLN CA 7.200 4.700 7.200 6.737 6.508 6.938 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 4 GLN HA 1 11 ARG HA 4.300 . 4.300 2.523 2.091 3.082 . 0 0 "[ . 1 . 2 . 3 ]" 1
23 1 4 GLN HE21 1 5 CYS H 4.300 . 4.300 2.724 2.037 4.315 0.015 32 0 "[ . 1 . 2 . 3 ]" 1
24 1 4 GLN HE21 1 9 GLU HA 4.300 . 4.300 2.989 2.237 3.838 . 0 0 "[ . 1 . 2 . 3 ]" 1
25 1 4 GLN HE21 1 9 GLU O 15.000 . 15.000 4.223 2.670 6.504 . 0 0 "[ . 1 . 2 . 3 ]" 1
26 1 4 GLN HE22 1 5 CYS H 4.300 . 4.300 3.632 2.362 4.371 0.071 2 0 "[ . 1 . 2 . 3 ]" 1
27 1 4 GLN HE22 1 5 CYS O 15.000 . 15.000 5.069 2.152 7.046 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 4 GLN HE22 1 9 GLU HA 4.300 . 4.300 3.088 1.780 4.319 0.019 7 0 "[ . 1 . 2 . 3 ]" 1
29 1 4 GLN NE2 1 5 CYS O 15.000 2.200 15.000 4.612 2.560 6.157 . 0 0 "[ . 1 . 2 . 3 ]" 1
30 1 4 GLN NE2 1 9 GLU O 15.000 2.200 15.000 4.120 2.920 6.469 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 5 CYS CA 1 7 TYR CA 7.200 4.700 7.200 5.615 5.427 5.895 . 0 0 "[ . 1 . 2 . 3 ]" 1
32 1 5 CYS H 1 11 ARG HA 4.300 . 4.300 3.997 3.363 4.342 0.042 2 0 "[ . 1 . 2 . 3 ]" 1
33 1 5 CYS H 1 18 LEU CD1 5.400 . 5.400 4.128 3.153 6.320 0.920 17 1 "[ . 1 . + 2 . 3 ]" 1
34 1 5 CYS HA 1 6 GLN H 3.400 . 3.400 2.339 2.169 2.525 . 0 0 "[ . 1 . 2 . 3 ]" 1
35 1 5 CYS QB 1 7 TYR H 4.300 . 4.300 3.107 2.889 3.871 . 0 0 "[ . 1 . 2 . 3 ]" 1
36 1 5 CYS QB 1 8 CYS H 3.400 . 3.400 2.655 2.424 2.991 . 0 0 "[ . 1 . 2 . 3 ]" 1
37 1 5 CYS QB 1 18 LEU CD1 4.500 . 4.500 3.299 3.062 5.136 0.636 17 1 "[ . 1 . + 2 . 3 ]" 1
38 1 5 CYS QB 1 18 LEU CD2 5.400 . 5.400 4.567 3.258 4.836 . 0 0 "[ . 1 . 2 . 3 ]" 1
39 1 5 CYS QB 1 21 HIS HD2 3.400 . 3.400 3.238 2.870 3.369 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 5 CYS SG 1 7 TYR H 2.800 2.200 2.800 2.459 2.253 2.764 . 0 0 "[ . 1 . 2 . 3 ]" 1
41 1 5 CYS SG 1 7 TYR N 3.700 2.500 3.700 3.287 3.125 3.504 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 5 CYS SG 1 8 CYS H 2.800 2.200 2.800 2.471 2.194 2.724 0.006 30 0 "[ . 1 . 2 . 3 ]" 1
43 1 5 CYS SG 1 8 CYS N 3.700 2.500 3.700 3.445 3.156 3.700 0.000 18 0 "[ . 1 . 2 . 3 ]" 1
44 1 5 CYS SG 1 8 CYS SG 3.900 3.600 3.900 3.760 3.721 3.806 . 0 0 "[ . 1 . 2 . 3 ]" 1
45 1 5 CYS SG 1 21 HIS NE2 3.600 3.400 3.600 3.503 3.458 3.542 . 0 0 "[ . 1 . 2 . 3 ]" 1
46 1 5 CYS SG 1 26 HIS NE2 3.600 3.400 3.600 3.466 3.384 3.555 0.016 22 0 "[ . 1 . 2 . 3 ]" 1
47 1 5 CYS SG 2 1 ZN ZN 2.400 2.200 2.400 2.292 2.283 2.297 . 0 0 "[ . 1 . 2 . 3 ]" 1
48 1 6 GLN CA 1 8 CYS CA 7.200 4.700 7.200 6.082 5.745 6.313 . 0 0 "[ . 1 . 2 . 3 ]" 1
49 1 6 GLN H 1 7 TYR CG 6.400 . 6.400 4.677 4.255 5.188 . 0 0 "[ . 1 . 2 . 3 ]" 1
50 1 6 GLN H 1 7 TYR H 3.400 . 3.400 2.371 2.084 2.769 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 6 GLN H 1 18 LEU CD1 6.100 . 6.100 5.009 4.294 5.318 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 6 GLN H 1 18 LEU HG 4.300 . 4.300 4.327 4.061 4.366 0.066 33 0 "[ . 1 . 2 . 3 ]" 1
53 1 6 GLN HA 1 7 TYR H 4.300 . 4.300 3.143 2.745 3.502 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 7 TYR CA 1 9 GLU CA 7.200 4.700 7.200 7.065 6.836 7.203 0.003 10 0 "[ . 1 . 2 . 3 ]" 1
55 1 7 TYR CG 1 22 ILE CG2 6.600 . 6.600 4.843 4.222 5.430 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 7 TYR CG 1 22 ILE HG12 7.200 . 7.200 4.278 3.618 4.986 . 0 0 "[ . 1 . 2 . 3 ]" 1
57 1 7 TYR CG 1 22 ILE HG13 7.200 . 7.200 5.994 5.356 6.708 . 0 0 "[ . 1 . 2 . 3 ]" 1
58 1 7 TYR CG 1 26 HIS HB3 6.400 . 6.400 3.838 2.967 5.032 . 0 0 "[ . 1 . 2 . 3 ]" 1
59 1 7 TYR CZ 1 22 ILE CG2 5.900 . 5.900 4.458 3.531 5.295 . 0 0 "[ . 1 . 2 . 3 ]" 1
60 1 7 TYR H 1 8 CYS H 2.700 . 2.700 2.032 1.810 2.442 . 0 0 "[ . 1 . 2 . 3 ]" 1
61 1 7 TYR HA 1 8 CYS H 4.300 . 4.300 3.514 3.479 3.558 . 0 0 "[ . 1 . 2 . 3 ]" 1
62 1 7 TYR HB2 1 26 HIS HE1 4.300 . 4.300 3.764 3.348 4.156 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 7 TYR HB3 1 8 CYS H 4.300 . 4.300 3.380 3.011 3.631 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 7 TYR HB3 1 26 HIS HE1 4.300 . 4.300 3.709 2.997 4.253 . 0 0 "[ . 1 . 2 . 3 ]" 1
65 1 8 CYS H 1 9 GLU H 4.300 . 4.300 4.237 3.818 4.302 0.002 6 0 "[ . 1 . 2 . 3 ]" 1
66 1 8 CYS HA 1 9 GLU H 3.400 . 3.400 2.764 2.673 3.245 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 8 CYS HB2 1 9 GLU H 2.700 . 2.700 2.038 1.960 2.439 . 0 0 "[ . 1 . 2 . 3 ]" 1
68 1 8 CYS HB2 1 26 HIS HE1 3.400 . 3.400 3.451 3.398 3.481 0.081 18 0 "[ . 1 . 2 . 3 ]" 1
69 1 8 CYS HB3 1 9 GLU H 3.400 . 3.400 3.434 3.403 3.465 0.065 25 0 "[ . 1 . 2 . 3 ]" 1
70 1 8 CYS HB3 1 26 HIS HE1 2.700 . 2.700 1.998 1.845 2.137 . 0 0 "[ . 1 . 2 . 3 ]" 1
71 1 8 CYS SG 1 21 HIS NE2 3.700 3.300 3.700 3.546 3.480 3.625 . 0 0 "[ . 1 . 2 . 3 ]" 1
72 1 8 CYS SG 1 26 HIS NE2 3.800 3.400 3.800 3.544 3.490 3.587 . 0 0 "[ . 1 . 2 . 3 ]" 1
73 1 8 CYS SG 2 1 ZN ZN 2.400 2.200 2.400 2.293 2.285 2.298 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 9 GLU CA 1 11 ARG CA 7.200 4.700 7.200 6.692 6.340 6.945 . 0 0 "[ . 1 . 2 . 3 ]" 1
75 1 11 ARG CA 1 13 ALA CA 7.200 4.700 7.200 6.928 6.078 7.172 . 0 0 "[ . 1 . 2 . 3 ]" 1
76 1 11 ARG HA 1 12 SER H 2.700 . 2.700 2.093 1.969 2.291 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 11 ARG HB2 1 12 SER H 6.000 . 6.000 3.736 2.562 4.493 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 11 ARG HB3 1 12 SER H 6.000 . 6.000 3.718 2.679 4.250 . 0 0 "[ . 1 . 2 . 3 ]" 1
79 1 12 SER CA 1 14 ASP CA 7.200 4.700 7.200 5.712 5.352 6.003 . 0 0 "[ . 1 . 2 . 3 ]" 1
80 1 12 SER H 1 18 LEU CD1 5.400 . 5.400 4.776 4.179 7.113 1.713 17 1 "[ . 1 . + 2 . 3 ]" 1
81 1 12 SER HB2 1 14 ASP H 3.400 . 3.400 3.325 2.730 3.443 0.043 31 0 "[ . 1 . 2 . 3 ]" 1
82 1 12 SER HB2 1 18 LEU CD1 5.400 . 5.400 3.888 3.238 5.452 0.052 17 0 "[ . 1 . 2 . 3 ]" 1
83 1 12 SER HB2 1 18 LEU CD2 5.400 . 5.400 4.425 3.759 4.925 . 0 0 "[ . 1 . 2 . 3 ]" 1
84 1 12 SER HB2 1 18 LEU H 4.300 . 4.300 3.901 3.194 4.331 0.031 2 0 "[ . 1 . 2 . 3 ]" 1
85 1 12 SER HB2 1 18 LEU HB2 3.400 . 3.400 2.583 2.074 3.246 . 0 0 "[ . 1 . 2 . 3 ]" 1
86 1 12 SER HB3 1 14 ASP H 4.300 . 4.300 2.708 2.439 3.273 . 0 0 "[ . 1 . 2 . 3 ]" 1
87 1 13 ALA CA 1 15 SER CA 7.200 4.700 7.200 6.960 6.278 7.182 . 0 0 "[ . 1 . 2 . 3 ]" 1
88 1 13 ALA CB 1 14 ASP H 5.400 . 5.400 3.452 2.867 3.968 . 0 0 "[ . 1 . 2 . 3 ]" 1
89 1 13 ALA H 1 14 ASP H 4.300 . 4.300 2.154 1.719 2.872 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 14 ASP CA 1 16 SER CA 7.200 4.700 7.200 5.951 5.240 7.025 . 0 0 "[ . 1 . 2 . 3 ]" 1
91 1 14 ASP OD1 1 17 ASN H 15.000 . 15.000 3.898 2.006 6.080 . 0 0 "[ . 1 . 2 . 3 ]" 1
92 1 14 ASP OD1 1 17 ASN N 15.000 2.200 15.000 4.807 2.979 6.909 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 14 ASP OD2 1 17 ASN H 15.000 . 15.000 3.674 2.006 7.197 . 0 0 "[ . 1 . 2 . 3 ]" 1
94 1 14 ASP OD2 1 17 ASN N 15.000 2.200 15.000 4.590 2.834 8.144 . 0 0 "[ . 1 . 2 . 3 ]" 1
95 1 15 SER CA 1 17 ASN CA 7.200 4.700 7.200 5.385 4.687 6.023 0.013 21 0 "[ . 1 . 2 . 3 ]" 1
96 1 15 SER HA 1 18 LEU CD2 5.400 . 5.400 4.598 3.831 6.046 0.646 17 1 "[ . 1 . + 2 . 3 ]" 1
97 1 15 SER HA 1 18 LEU H 3.400 . 3.400 3.327 2.709 3.450 0.050 18 0 "[ . 1 . 2 . 3 ]" 1
98 1 15 SER HA 1 18 LEU HB2 4.300 . 4.300 3.329 2.455 3.823 . 0 0 "[ . 1 . 2 . 3 ]" 1
99 1 15 SER HA 1 18 LEU HB3 3.400 . 3.400 2.904 2.343 3.435 0.035 21 0 "[ . 1 . 2 . 3 ]" 1
100 1 15 SER HA 1 19 LYS H 4.300 . 4.300 4.081 3.720 4.307 0.007 23 0 "[ . 1 . 2 . 3 ]" 1
101 1 16 SER CA 1 18 LEU CA 7.200 4.700 7.200 5.524 4.982 5.947 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 16 SER HA 1 17 ASN H 4.300 . 4.300 3.463 2.615 3.586 . 0 0 "[ . 1 . 2 . 3 ]" 1
103 1 16 SER HA 1 19 LYS H 4.300 . 4.300 3.709 3.057 4.250 . 0 0 "[ . 1 . 2 . 3 ]" 1
104 1 16 SER HB2 1 17 ASN H 4.300 . 4.300 3.004 2.122 4.351 0.051 21 0 "[ . 1 . 2 . 3 ]" 1
105 1 16 SER HB3 1 17 ASN H 4.300 . 4.300 3.301 2.054 4.398 0.098 21 0 "[ . 1 . 2 . 3 ]" 1
106 1 17 ASN CA 1 19 LYS CA 7.200 4.700 7.200 5.434 5.217 5.822 . 0 0 "[ . 1 . 2 . 3 ]" 1
107 1 17 ASN H 1 18 LEU H 3.400 . 3.400 2.747 2.371 3.123 . 0 0 "[ . 1 . 2 . 3 ]" 1
108 1 17 ASN HA 1 18 LEU H 4.300 . 4.300 3.559 3.438 3.628 . 0 0 "[ . 1 . 2 . 3 ]" 1
109 1 17 ASN HA 1 20 THR H 4.300 . 4.300 3.587 3.193 4.158 . 0 0 "[ . 1 . 2 . 3 ]" 1
110 1 17 ASN HA 1 20 THR HB 4.300 . 4.300 3.034 2.466 4.326 0.026 23 0 "[ . 1 . 2 . 3 ]" 1
111 1 17 ASN HA 1 21 HIS H 4.300 . 4.300 4.060 3.805 4.293 . 0 0 "[ . 1 . 2 . 3 ]" 1
112 1 17 ASN HB2 1 18 LEU H 4.300 . 4.300 3.423 2.278 4.180 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 17 ASN HB3 1 18 LEU H 4.300 . 4.300 3.034 2.237 4.215 . 0 0 "[ . 1 . 2 . 3 ]" 1
114 1 18 LEU CA 1 20 THR CA 7.200 4.700 7.200 5.456 5.363 5.621 . 0 0 "[ . 1 . 2 . 3 ]" 1
115 1 18 LEU CD1 1 21 HIS HB3 5.400 . 5.400 4.032 3.642 5.008 . 0 0 "[ . 1 . 2 . 3 ]" 1
116 1 18 LEU CD1 1 21 HIS HD2 4.500 . 4.500 3.672 3.069 4.723 0.223 17 0 "[ . 1 . 2 . 3 ]" 1
117 1 18 LEU CD1 1 22 ILE H 5.400 . 5.400 5.246 4.594 5.427 0.027 21 0 "[ . 1 . 2 . 3 ]" 1
118 1 18 LEU CD1 1 22 ILE HG12 7.100 . 7.100 5.508 4.771 5.864 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 18 LEU CD1 1 22 ILE HG13 7.100 . 7.100 4.396 3.647 4.740 . 0 0 "[ . 1 . 2 . 3 ]" 1
120 1 18 LEU H 1 19 LYS H 2.700 . 2.700 2.688 2.323 2.746 0.046 4 0 "[ . 1 . 2 . 3 ]" 1
121 1 18 LEU HA 1 19 LYS H 4.300 . 4.300 3.508 3.439 3.575 . 0 0 "[ . 1 . 2 . 3 ]" 1
122 1 18 LEU HA 1 21 HIS H 3.400 . 3.400 3.447 3.413 3.491 0.091 16 0 "[ . 1 . 2 . 3 ]" 1
123 1 18 LEU HA 1 21 HIS HD2 4.300 . 4.300 3.925 3.522 4.164 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 18 LEU O 1 22 ILE H 2.500 . 2.500 2.014 1.881 2.162 0.019 7 0 "[ . 1 . 2 . 3 ]" 1
125 1 18 LEU O 1 22 ILE N 3.400 2.200 3.400 2.986 2.840 3.115 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 19 LYS CA 1 21 HIS CA 7.200 4.700 7.200 5.311 5.188 5.433 . 0 0 "[ . 1 . 2 . 3 ]" 1
127 1 19 LYS HA 1 20 THR H 4.300 . 4.300 3.551 3.506 3.607 . 0 0 "[ . 1 . 2 . 3 ]" 1
128 1 19 LYS HA 1 22 ILE H 3.400 . 3.400 3.462 3.416 3.499 0.099 9 0 "[ . 1 . 2 . 3 ]" 1
129 1 19 LYS HA 1 23 LYS H 4.300 . 4.300 4.066 3.789 4.308 0.008 8 0 "[ . 1 . 2 . 3 ]" 1
130 1 19 LYS HB2 1 20 THR H 5.100 . 5.100 3.095 2.186 3.787 . 0 0 "[ . 1 . 2 . 3 ]" 1
131 1 19 LYS HB3 1 20 THR H 5.100 . 5.100 2.796 2.076 3.904 . 0 0 "[ . 1 . 2 . 3 ]" 1
132 1 19 LYS O 1 23 LYS H 2.500 . 2.500 2.011 1.896 2.148 0.004 22 0 "[ . 1 . 2 . 3 ]" 1
133 1 19 LYS O 1 23 LYS N 3.400 2.200 3.400 2.975 2.850 3.119 . 0 0 "[ . 1 . 2 . 3 ]" 1
134 1 20 THR CA 1 22 ILE CA 7.200 4.700 7.200 5.525 5.387 5.693 . 0 0 "[ . 1 . 2 . 3 ]" 1
135 1 20 THR CG2 1 21 HIS H 5.400 . 5.400 3.907 2.565 4.355 . 0 0 "[ . 1 . 2 . 3 ]" 1
136 1 20 THR HA 1 23 LYS H 4.300 . 4.300 3.744 3.387 4.026 . 0 0 "[ . 1 . 2 . 3 ]" 1
137 1 20 THR HA 1 23 LYS HB2 5.100 . 5.100 3.192 2.503 4.914 . 0 0 "[ . 1 . 2 . 3 ]" 1
138 1 20 THR HA 1 23 LYS HB3 5.100 . 5.100 3.480 2.342 4.702 . 0 0 "[ . 1 . 2 . 3 ]" 1
139 1 20 THR O 1 24 THR H 2.500 . 2.500 2.415 2.096 2.572 0.072 30 0 "[ . 1 . 2 . 3 ]" 1
140 1 20 THR O 1 24 THR N 3.400 2.200 3.400 3.108 2.745 3.415 0.015 16 0 "[ . 1 . 2 . 3 ]" 1
141 1 21 HIS CA 1 23 LYS CA 7.200 4.700 7.200 5.533 5.363 5.670 . 0 0 "[ . 1 . 2 . 3 ]" 1
142 1 21 HIS H 1 22 ILE H 3.400 . 3.400 3.055 2.931 3.153 . 0 0 "[ . 1 . 2 . 3 ]" 1
143 1 21 HIS HA 1 22 ILE H 4.300 . 4.300 3.596 3.563 3.621 . 0 0 "[ . 1 . 2 . 3 ]" 1
144 1 21 HIS HA 1 24 THR H 4.300 . 4.300 3.819 3.662 4.052 . 0 0 "[ . 1 . 2 . 3 ]" 1
145 1 21 HIS HB2 1 22 ILE H 4.300 . 4.300 3.876 3.801 3.974 . 0 0 "[ . 1 . 2 . 3 ]" 1
146 1 21 HIS HB3 1 22 ILE H 3.400 . 3.400 2.531 2.407 2.664 . 0 0 "[ . 1 . 2 . 3 ]" 1
147 1 21 HIS HD2 1 22 ILE H 3.400 . 3.400 2.834 2.513 3.132 . 0 0 "[ . 1 . 2 . 3 ]" 1
148 1 21 HIS HD2 1 22 ILE HA 3.400 . 3.400 3.404 3.285 3.446 0.046 27 0 "[ . 1 . 2 . 3 ]" 1
149 1 21 HIS HD2 1 22 ILE HG12 3.400 . 3.400 3.020 2.702 3.299 . 0 0 "[ . 1 . 2 . 3 ]" 1
150 1 21 HIS HD2 1 22 ILE HG13 3.400 . 3.400 2.181 2.041 2.380 . 0 0 "[ . 1 . 2 . 3 ]" 1
151 1 21 HIS HD2 1 26 HIS HD2 3.400 . 3.400 3.381 3.203 3.431 0.031 3 0 "[ . 1 . 2 . 3 ]" 1
152 1 21 HIS HE1 1 25 LYS HB2 3.400 . 3.400 3.205 2.911 3.428 0.028 34 0 "[ . 1 . 2 . 3 ]" 1
153 1 21 HIS HE1 1 25 LYS HB3 4.300 . 4.300 3.500 2.702 4.167 . 0 0 "[ . 1 . 2 . 3 ]" 1
154 1 21 HIS HE1 1 25 LYS HG2 5.100 . 5.100 4.526 3.234 5.131 0.031 14 0 "[ . 1 . 2 . 3 ]" 1
155 1 21 HIS HE1 1 25 LYS HG3 5.100 . 5.100 3.455 2.414 5.042 . 0 0 "[ . 1 . 2 . 3 ]" 1
156 1 21 HIS NE2 1 26 HIS NE2 3.300 3.000 3.300 3.173 3.130 3.234 . 0 0 "[ . 1 . 2 . 3 ]" 1
157 1 21 HIS NE2 2 1 ZN ZN 2.100 . 2.100 1.991 1.982 2.003 . 0 0 "[ . 1 . 2 . 3 ]" 1
158 1 21 HIS O 1 24 THR H 2.500 . 2.500 2.276 2.014 2.534 0.034 26 0 "[ . 1 . 2 . 3 ]" 1
159 1 21 HIS O 1 24 THR N 3.400 2.200 3.400 3.073 2.895 3.320 . 0 0 "[ . 1 . 2 . 3 ]" 1
160 1 22 ILE CA 1 24 THR CA 7.200 4.700 7.200 5.467 5.261 5.734 . 0 0 "[ . 1 . 2 . 3 ]" 1
161 1 22 ILE CG2 1 22 ILE H 4.500 . 4.500 4.089 4.050 4.150 . 0 0 "[ . 1 . 2 . 3 ]" 1
162 1 22 ILE CG2 1 23 LYS H 4.500 . 4.500 3.609 3.386 3.992 . 0 0 "[ . 1 . 2 . 3 ]" 1
163 1 22 ILE CG2 1 23 LYS HA 5.400 . 5.400 4.365 4.191 4.603 . 0 0 "[ . 1 . 2 . 3 ]" 1
164 1 22 ILE CG2 1 26 HIS HD2 4.500 . 4.500 3.646 3.188 4.090 . 0 0 "[ . 1 . 2 . 3 ]" 1
165 1 22 ILE H 1 23 LYS H 3.400 . 3.400 2.935 2.698 3.121 . 0 0 "[ . 1 . 2 . 3 ]" 1
166 1 22 ILE H 1 26 HIS HD2 4.300 . 4.300 4.244 4.056 4.329 0.029 24 0 "[ . 1 . 2 . 3 ]" 1
167 1 22 ILE HA 1 23 LYS H 4.300 . 4.300 3.514 3.467 3.573 . 0 0 "[ . 1 . 2 . 3 ]" 1
168 1 22 ILE HA 1 25 LYS H 4.300 . 4.300 3.738 3.345 4.031 . 0 0 "[ . 1 . 2 . 3 ]" 1
169 1 22 ILE HA 1 26 HIS H 3.400 . 3.400 3.176 2.828 3.455 0.055 8 0 "[ . 1 . 2 . 3 ]" 1
170 1 22 ILE HA 1 26 HIS HB3 4.300 . 4.300 4.323 4.239 4.355 0.055 15 0 "[ . 1 . 2 . 3 ]" 1
171 1 22 ILE HA 1 26 HIS HD2 2.700 . 2.700 1.981 1.857 2.121 . 0 0 "[ . 1 . 2 . 3 ]" 1
172 1 22 ILE HB 1 23 LYS H 3.400 . 3.400 2.330 2.112 2.700 . 0 0 "[ . 1 . 2 . 3 ]" 1
173 1 22 ILE HG12 1 26 HIS HD2 3.400 . 3.400 2.366 2.080 2.720 . 0 0 "[ . 1 . 2 . 3 ]" 1
174 1 22 ILE HG13 1 26 HIS HD2 3.400 . 3.400 3.416 3.398 3.441 0.041 10 0 "[ . 1 . 2 . 3 ]" 1
175 1 23 LYS CA 1 25 LYS CA 7.200 4.700 7.200 6.174 5.870 6.370 . 0 0 "[ . 1 . 2 . 3 ]" 1
176 1 23 LYS H 1 24 THR H 3.400 . 3.400 2.961 2.673 3.140 . 0 0 "[ . 1 . 2 . 3 ]" 1
177 1 23 LYS HA 1 24 THR H 4.300 . 4.300 3.407 3.010 3.546 . 0 0 "[ . 1 . 2 . 3 ]" 1
178 1 23 LYS HA 1 27 SER H 4.300 . 4.300 3.734 2.880 4.326 0.026 19 0 "[ . 1 . 2 . 3 ]" 1
179 1 23 LYS HB2 1 24 THR H 5.100 . 5.100 3.627 2.467 4.453 . 0 0 "[ . 1 . 2 . 3 ]" 1
180 1 23 LYS HB3 1 24 THR H 5.100 . 5.100 3.395 2.339 4.560 . 0 0 "[ . 1 . 2 . 3 ]" 1
181 1 24 THR CA 1 26 HIS CA 7.200 4.700 7.200 5.931 5.656 6.261 . 0 0 "[ . 1 . 2 . 3 ]" 1
182 1 24 THR H 1 25 LYS H 3.400 . 3.400 2.324 1.785 2.932 . 0 0 "[ . 1 . 2 . 3 ]" 1
183 1 24 THR HA 1 25 LYS H 4.300 . 4.300 3.498 2.925 3.615 . 0 0 "[ . 1 . 2 . 3 ]" 1
184 1 24 THR HB 1 25 LYS H 4.300 . 4.300 3.304 2.495 4.341 0.041 26 0 "[ . 1 . 2 . 3 ]" 1
185 1 25 LYS CA 1 27 SER CA 7.200 4.700 7.200 5.945 4.995 6.414 . 0 0 "[ . 1 . 2 . 3 ]" 1
186 1 25 LYS H 1 26 HIS H 3.400 . 3.400 2.365 1.709 2.570 . 0 0 "[ . 1 . 2 . 3 ]" 1
187 1 25 LYS HA 1 25 LYS HD2 5.100 . 5.100 3.331 2.056 4.763 . 0 0 "[ . 1 . 2 . 3 ]" 1
188 1 25 LYS HA 1 25 LYS HD3 5.100 . 5.100 3.207 2.024 4.666 . 0 0 "[ . 1 . 2 . 3 ]" 1
189 1 25 LYS HA 1 26 HIS H 4.300 . 4.300 3.470 3.291 3.572 . 0 0 "[ . 1 . 2 . 3 ]" 1
190 1 25 LYS HB2 1 26 HIS H 4.300 . 4.300 3.101 2.520 3.815 . 0 0 "[ . 1 . 2 . 3 ]" 1
191 1 25 LYS HB2 1 26 HIS HD2 4.300 . 4.300 3.968 3.385 4.327 0.027 8 0 "[ . 1 . 2 . 3 ]" 1
192 1 25 LYS HB3 1 26 HIS H 4.300 . 4.300 3.956 3.496 4.283 . 0 0 "[ . 1 . 2 . 3 ]" 1
193 1 26 HIS CA 1 28 LYS CA 7.200 4.700 7.200 6.170 5.324 7.170 . 0 0 "[ . 1 . 2 . 3 ]" 1
194 1 26 HIS H 1 27 SER H 3.400 . 3.400 2.077 1.665 2.970 . 0 0 "[ . 1 . 2 . 3 ]" 1
195 1 26 HIS HA 1 27 SER H 3.400 . 3.400 3.384 2.702 3.480 0.080 17 0 "[ . 1 . 2 . 3 ]" 1
196 1 26 HIS NE2 2 1 ZN ZN 2.100 . 2.100 1.987 1.977 1.998 . 0 0 "[ . 1 . 2 . 3 ]" 1
197 1 27 SER CA 1 29 GLU CA 7.200 4.700 7.200 6.225 5.416 7.141 . 0 0 "[ . 1 . 2 . 3 ]" 1
198 1 27 SER H 1 28 LYS H 4.300 . 4.300 3.769 2.626 4.406 0.106 17 0 "[ . 1 . 2 . 3 ]" 1
199 1 27 SER HA 1 28 LYS H 3.400 . 3.400 2.727 1.998 3.536 0.136 26 0 "[ . 1 . 2 . 3 ]" 1
200 1 28 LYS CA 1 30 LYS CA 7.200 4.700 7.200 6.157 4.632 7.212 0.068 5 0 "[ . 1 . 2 . 3 ]" 1
201 1 28 LYS HA 1 29 GLU H 3.400 . 3.400 2.817 2.031 3.489 0.089 18 0 "[ . 1 . 2 . 3 ]" 1
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