NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535792 |
2lld   |
18043 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lld
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 247
_Distance_constraint_stats_list.Viol_count 958
_Distance_constraint_stats_list.Viol_total 367.788
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0117
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0192
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 THR 0.446 0.046 16 0 "[ . 1 . 2]"
1 3 CYS 0.246 0.018 3 0 "[ . 1 . 2]"
1 4 ASP 0.251 0.034 10 0 "[ . 1 . 2]"
1 5 LEU 0.477 0.034 1 0 "[ . 1 . 2]"
1 6 LEU 0.544 0.034 1 0 "[ . 1 . 2]"
1 7 SER 1.345 0.053 9 0 "[ . 1 . 2]"
1 8 GLY 1.545 0.053 9 0 "[ . 1 . 2]"
1 9 THR 2.055 0.060 5 0 "[ . 1 . 2]"
1 10 GLY 0.826 0.060 5 0 "[ . 1 . 2]"
1 11 VAL 1.335 0.067 4 0 "[ . 1 . 2]"
1 12 LYS 1.158 0.067 4 0 "[ . 1 . 2]"
1 13 HIS 0.136 0.016 1 0 "[ . 1 . 2]"
1 14 SER 0.626 0.035 9 0 "[ . 1 . 2]"
1 15 ALA 1.265 0.041 9 0 "[ . 1 . 2]"
1 16 CYS 1.376 0.046 16 0 "[ . 1 . 2]"
1 17 ALA 0.904 0.038 1 0 "[ . 1 . 2]"
1 18 ALA 0.793 0.022 11 0 "[ . 1 . 2]"
1 19 HIS 1.321 0.041 5 0 "[ . 1 . 2]"
1 20 CYS 0.233 0.012 3 0 "[ . 1 . 2]"
1 21 LEU 1.944 0.128 17 0 "[ . 1 . 2]"
1 22 LEU 0.038 0.005 5 0 "[ . 1 . 2]"
1 23 ARG 0.068 0.017 1 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASN 0.002 0.002 18 0 "[ . 1 . 2]"
1 26 ARG 0.770 0.036 16 0 "[ . 1 . 2]"
1 27 GLY 2.009 0.128 17 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 TYR 0.830 0.038 1 0 "[ . 1 . 2]"
1 30 CYS 0.004 0.001 20 0 "[ . 1 . 2]"
1 31 ASN 0.040 0.008 17 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ARG 0.808 0.050 17 0 "[ . 1 . 2]"
1 34 ALA 0.692 0.027 1 0 "[ . 1 . 2]"
1 35 ILE 2.169 0.091 1 0 "[ . 1 . 2]"
1 36 CYS 1.718 0.091 1 0 "[ . 1 . 2]"
1 37 VAL 0.877 0.034 19 0 "[ . 1 . 2]"
1 38 CYS 0.471 0.034 19 0 "[ . 1 . 2]"
1 39 ARG 0.539 0.023 7 0 "[ . 1 . 2]"
1 40 ASN 0.762 0.051 1 0 "[ . 1 . 2]"
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 ALA MB 1 2 THR HG1 6.330 . 6.330 3.687 3.404 3.921 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 35 ILE MD 7.540 . 7.540 6.714 6.556 6.853 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 37 VAL QG 7.390 . 7.390 5.008 4.786 5.206 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR H 1 2 THR HB 3.670 . 3.670 3.076 2.998 3.175 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR HB 1 36 CYS QB 5.340 . 5.340 4.954 4.842 5.056 . 0 0 "[ . 1 . 2]" 1
6 1 2 THR HG1 1 6 LEU QB 5.680 . 5.680 3.648 2.995 4.180 . 0 0 "[ . 1 . 2]" 1
7 1 2 THR HG1 1 16 CYS H 6.520 . 6.520 6.542 6.528 6.566 0.046 16 0 "[ . 1 . 2]" 1
8 1 2 THR HG1 1 16 CYS HA 6.520 . 6.520 5.469 5.115 5.683 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS CB 1 30 CYS SG 3.100 . 3.100 3.042 3.033 3.049 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS QB . . 3.150 2.371 2.336 2.401 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS QB 1 4 ASP H 4.380 . 4.380 3.432 3.336 3.519 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS QB 1 16 CYS H 5.340 . 5.340 5.330 5.232 5.350 0.010 3 0 "[ . 1 . 2]" 1
13 1 3 CYS QB 1 34 ALA H 4.260 . 4.260 4.269 4.253 4.278 0.018 3 0 "[ . 1 . 2]" 1
14 1 3 CYS QB 1 34 ALA MB 5.400 . 5.400 2.794 2.685 2.929 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS SG 1 30 CYS CB 3.100 . 3.100 3.036 3.023 3.047 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS SG 1 30 CYS SG 2.100 . 2.100 2.028 2.025 2.032 . 0 0 "[ . 1 . 2]" 1
17 1 4 ASP H 1 4 ASP QB 2.860 . 2.860 2.341 2.300 2.414 . 0 0 "[ . 1 . 2]" 1
18 1 4 ASP HA 1 5 LEU H 2.400 . 2.400 2.235 2.199 2.273 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASP HA 1 34 ALA MB 5.430 . 5.430 3.263 2.809 3.559 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASP QB 1 5 LEU H . . 3.210 2.527 2.406 2.639 . 0 0 "[ . 1 . 2]" 1
21 1 4 ASP QB 1 7 SER H . . 4.200 4.204 4.103 4.234 0.034 10 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 5 LEU HG 2.400 . 2.400 2.141 2.020 2.354 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU HA 1 5 LEU QD . . 3.720 3.462 3.451 3.496 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU HA 1 6 LEU H 2.550 . 2.550 2.574 2.558 2.584 0.034 1 0 "[ . 1 . 2]" 1
25 1 5 LEU HA 1 7 SER H 4.170 . 4.170 3.276 3.097 3.502 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU QD 1 10 GLY H 6.520 . 6.520 5.396 5.276 5.679 . 0 0 "[ . 1 . 2]" 1
27 1 6 LEU H 1 6 LEU HA 2.900 . 2.900 2.903 2.891 2.912 0.012 17 0 "[ . 1 . 2]" 1
28 1 6 LEU H 1 6 LEU QB 2.800 . 2.800 2.224 2.209 2.239 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU HA 1 7 SER H 3.520 . 3.520 3.484 3.466 3.511 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU QB 1 7 SER H . . 2.960 2.664 2.613 2.722 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU QD 1 7 SER H 5.840 . 5.840 4.060 4.012 4.103 . 0 0 "[ . 1 . 2]" 1
32 1 7 SER H 1 7 SER QB 3.640 . 3.640 2.443 2.403 2.548 . 0 0 "[ . 1 . 2]" 1
33 1 7 SER H 1 8 GLY H 3.480 . 3.480 2.784 2.650 2.928 . 0 0 "[ . 1 . 2]" 1
34 1 7 SER HA 1 8 GLY H 3.140 . 3.140 3.158 3.145 3.172 0.032 4 0 "[ . 1 . 2]" 1
35 1 7 SER QB 1 8 GLY H . . 3.460 3.496 3.462 3.513 0.053 9 0 "[ . 1 . 2]" 1
36 1 8 GLY H 1 9 THR H 4.230 . 4.230 4.253 4.238 4.269 0.039 4 0 "[ . 1 . 2]" 1
37 1 8 GLY H 1 11 VAL QG 6.420 . 6.420 5.050 4.862 5.364 . 0 0 "[ . 1 . 2]" 1
38 1 8 GLY QA 1 9 THR H 2.990 . 2.990 2.069 2.041 2.109 . 0 0 "[ . 1 . 2]" 1
39 1 9 THR H 1 9 THR HB 2.870 . 2.870 2.909 2.885 2.925 0.055 4 0 "[ . 1 . 2]" 1
40 1 9 THR H 1 9 THR HG1 4.070 . 4.070 1.695 1.685 1.707 . 0 0 "[ . 1 . 2]" 1
41 1 9 THR H 1 10 GLY H 4.600 . 4.600 4.495 4.479 4.510 . 0 0 "[ . 1 . 2]" 1
42 1 9 THR H 1 11 VAL QG 6.420 . 6.420 4.518 4.326 4.779 . 0 0 "[ . 1 . 2]" 1
43 1 9 THR HA 1 10 GLY H 2.400 . 2.400 2.230 2.167 2.260 . 0 0 "[ . 1 . 2]" 1
44 1 9 THR HA 1 11 VAL H 4.200 . 4.200 2.780 2.584 2.957 . 0 0 "[ . 1 . 2]" 1
45 1 9 THR HB 1 10 GLY H 2.990 . 2.990 3.031 3.005 3.050 0.060 5 0 "[ . 1 . 2]" 1
46 1 9 THR HB 1 11 VAL H 5.500 . 5.500 4.472 4.346 4.571 . 0 0 "[ . 1 . 2]" 1
47 1 9 THR HG1 1 10 GLY H 5.250 . 5.250 3.132 2.998 3.252 . 0 0 "[ . 1 . 2]" 1
48 1 10 GLY H 1 10 GLY QA . . 2.460 2.356 2.327 2.428 . 0 0 "[ . 1 . 2]" 1
49 1 10 GLY H 1 11 VAL H 2.830 . 2.830 2.028 1.941 2.087 . 0 0 "[ . 1 . 2]" 1
50 1 10 GLY QA 1 11 VAL H 3.240 . 3.240 2.895 2.877 2.919 . 0 0 "[ . 1 . 2]" 1
51 1 11 VAL H 1 11 VAL HA 2.870 . 2.870 2.783 2.739 2.808 . 0 0 "[ . 1 . 2]" 1
52 1 11 VAL H 1 11 VAL HB 2.550 . 2.550 2.556 2.550 2.560 0.010 10 0 "[ . 1 . 2]" 1
53 1 11 VAL H 1 11 VAL QG . . 3.560 1.923 1.892 1.981 . 0 0 "[ . 1 . 2]" 1
54 1 11 VAL H 1 12 LYS H 3.240 . 3.240 2.705 2.584 2.906 . 0 0 "[ . 1 . 2]" 1
55 1 11 VAL HA 1 11 VAL HB 2.990 . 2.990 3.004 2.994 3.010 0.020 3 0 "[ . 1 . 2]" 1
56 1 11 VAL HA 1 12 LYS H 3.520 . 3.520 3.489 3.471 3.506 . 0 0 "[ . 1 . 2]" 1
57 1 11 VAL HA 1 12 LYS QB 5.260 . 5.260 5.307 5.280 5.327 0.067 4 0 "[ . 1 . 2]" 1
58 1 11 VAL HB 1 12 LYS H 3.050 . 3.050 2.593 2.442 2.701 . 0 0 "[ . 1 . 2]" 1
59 1 11 VAL QG 1 12 LYS H . . 4.170 3.263 3.177 3.310 . 0 0 "[ . 1 . 2]" 1
60 1 11 VAL QG 1 13 HIS H 6.420 . 6.420 4.706 4.568 4.812 . 0 0 "[ . 1 . 2]" 1
61 1 11 VAL QG 1 13 HIS HD1 6.420 . 6.420 4.574 3.996 5.126 . 0 0 "[ . 1 . 2]" 1
62 1 12 LYS H 1 12 LYS HA 2.900 . 2.900 2.911 2.905 2.918 0.018 17 0 "[ . 1 . 2]" 1
63 1 12 LYS H 1 12 LYS QB 3.590 . 3.590 2.222 2.190 2.270 . 0 0 "[ . 1 . 2]" 1
64 1 12 LYS H 1 12 LYS QD 6.200 . 6.200 3.914 3.735 4.033 . 0 0 "[ . 1 . 2]" 1
65 1 12 LYS H 1 12 LYS QE 6.380 . 6.380 4.741 4.565 4.887 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS H 1 12 LYS QG . . 3.080 2.595 2.476 2.733 . 0 0 "[ . 1 . 2]" 1
67 1 12 LYS HA 1 12 LYS QG . . 3.070 2.889 2.810 2.977 . 0 0 "[ . 1 . 2]" 1
68 1 12 LYS HA 1 13 HIS H 2.400 . 2.400 2.186 2.158 2.223 . 0 0 "[ . 1 . 2]" 1
69 1 12 LYS QB 1 13 HIS HD1 6.380 . 6.380 5.488 5.106 5.782 . 0 0 "[ . 1 . 2]" 1
70 1 13 HIS H 1 13 HIS HA 2.830 . 2.830 2.812 2.799 2.820 . 0 0 "[ . 1 . 2]" 1
71 1 13 HIS H 1 13 HIS QB 2.520 . 2.520 2.312 2.274 2.401 . 0 0 "[ . 1 . 2]" 1
72 1 13 HIS H 1 13 HIS HD1 4.350 . 4.350 3.229 2.769 3.473 . 0 0 "[ . 1 . 2]" 1
73 1 13 HIS H 1 14 SER H 3.020 . 3.020 2.952 2.854 3.022 0.002 17 0 "[ . 1 . 2]" 1
74 1 13 HIS HA 1 14 SER H 3.330 . 3.330 3.334 3.297 3.346 0.016 1 0 "[ . 1 . 2]" 1
75 1 13 HIS QB 1 13 HIS HD1 . . 3.050 2.469 2.413 2.496 . 0 0 "[ . 1 . 2]" 1
76 1 13 HIS QB 1 14 SER H . . 3.670 3.354 3.268 3.478 . 0 0 "[ . 1 . 2]" 1
77 1 14 SER H 1 14 SER QB 3.300 . 3.300 2.827 2.746 2.870 . 0 0 "[ . 1 . 2]" 1
78 1 14 SER H 1 15 ALA H 3.360 . 3.360 2.585 2.557 2.622 . 0 0 "[ . 1 . 2]" 1
79 1 14 SER HA 1 15 ALA H 3.360 . 3.360 3.382 3.369 3.395 0.035 9 0 "[ . 1 . 2]" 1
80 1 14 SER HA 1 17 ALA MB 4.880 . 4.880 2.990 2.737 3.167 . 0 0 "[ . 1 . 2]" 1
81 1 14 SER HA 1 18 ALA H 4.480 . 4.480 4.363 4.209 4.482 0.002 1 0 "[ . 1 . 2]" 1
82 1 14 SER QB 1 15 ALA H 3.200 . 3.200 3.193 3.117 3.208 0.008 16 0 "[ . 1 . 2]" 1
83 1 15 ALA H 1 15 ALA HA 2.710 . 2.710 2.739 2.721 2.751 0.041 9 0 "[ . 1 . 2]" 1
84 1 15 ALA H 1 15 ALA MB 3.420 . 3.420 2.200 2.189 2.217 . 0 0 "[ . 1 . 2]" 1
85 1 15 ALA H 1 16 CYS H 3.020 . 3.020 2.793 2.755 2.838 . 0 0 "[ . 1 . 2]" 1
86 1 15 ALA HA 1 16 CYS H 3.520 . 3.520 3.529 3.525 3.535 0.015 8 0 "[ . 1 . 2]" 1
87 1 15 ALA HA 1 18 ALA H 3.360 . 3.360 3.335 3.240 3.363 0.003 9 0 "[ . 1 . 2]" 1
88 1 15 ALA HA 1 18 ALA MB 4.040 . 4.040 2.456 2.362 2.561 . 0 0 "[ . 1 . 2]" 1
89 1 15 ALA MB 1 16 CYS H 3.670 . 3.670 2.676 2.599 2.764 . 0 0 "[ . 1 . 2]" 1
90 1 16 CYS CB 1 36 CYS SG 3.100 . 3.100 3.045 3.036 3.051 . 0 0 "[ . 1 . 2]" 1
91 1 16 CYS H 1 16 CYS HA 2.870 . 2.870 2.846 2.840 2.854 . 0 0 "[ . 1 . 2]" 1
92 1 16 CYS H 1 16 CYS QB . . 2.590 2.070 2.049 2.091 . 0 0 "[ . 1 . 2]" 1
93 1 16 CYS HA 1 17 ALA H 3.450 . 3.450 3.478 3.462 3.488 0.038 1 0 "[ . 1 . 2]" 1
94 1 16 CYS HA 1 18 ALA H 4.450 . 4.450 4.371 4.340 4.400 . 0 0 "[ . 1 . 2]" 1
95 1 16 CYS HA 1 19 HIS H 3.360 . 3.360 3.366 3.361 3.370 0.010 9 0 "[ . 1 . 2]" 1
96 1 16 CYS HA 1 19 HIS HD1 5.280 . 5.280 4.915 4.363 5.018 . 0 0 "[ . 1 . 2]" 1
97 1 16 CYS QB 1 17 ALA H 2.870 . 2.870 2.718 2.662 2.792 . 0 0 "[ . 1 . 2]" 1
98 1 16 CYS SG 1 36 CYS CB 3.100 . 3.100 3.022 3.017 3.029 . 0 0 "[ . 1 . 2]" 1
99 1 16 CYS SG 1 36 CYS SG 2.100 . 2.100 2.026 2.025 2.028 . 0 0 "[ . 1 . 2]" 1
100 1 17 ALA H 1 17 ALA MB 3.420 . 3.420 2.273 2.269 2.277 . 0 0 "[ . 1 . 2]" 1
101 1 17 ALA H 1 18 ALA H 2.710 . 2.710 2.582 2.559 2.622 . 0 0 "[ . 1 . 2]" 1
102 1 17 ALA HA 1 18 ALA H 3.480 . 3.480 3.497 3.486 3.502 0.022 11 0 "[ . 1 . 2]" 1
103 1 17 ALA HA 1 28 GLY H 3.020 . 3.020 2.273 2.198 2.435 . 0 0 "[ . 1 . 2]" 1
104 1 17 ALA MB 1 18 ALA H 3.980 . 3.980 2.507 2.470 2.529 . 0 0 "[ . 1 . 2]" 1
105 1 17 ALA MB 1 21 LEU QD 7.100 . 7.100 3.355 3.265 3.429 . 0 0 "[ . 1 . 2]" 1
106 1 17 ALA MB 1 27 GLY QA 4.990 . 4.990 3.205 3.011 3.336 . 0 0 "[ . 1 . 2]" 1
107 1 17 ALA MB 1 28 GLY H 3.910 . 3.910 2.292 2.198 2.393 . 0 0 "[ . 1 . 2]" 1
108 1 18 ALA H 1 18 ALA HA 2.870 . 2.870 2.849 2.845 2.854 . 0 0 "[ . 1 . 2]" 1
109 1 18 ALA H 1 18 ALA MB 3.420 . 3.420 2.249 2.247 2.252 . 0 0 "[ . 1 . 2]" 1
110 1 18 ALA H 1 19 HIS QB 4.630 . 4.630 4.430 4.387 4.463 . 0 0 "[ . 1 . 2]" 1
111 1 18 ALA HA 1 19 HIS H 3.520 . 3.520 3.536 3.527 3.542 0.022 5 0 "[ . 1 . 2]" 1
112 1 18 ALA HA 1 21 LEU H 3.170 . 3.170 3.095 3.059 3.128 . 0 0 "[ . 1 . 2]" 1
113 1 18 ALA HA 1 21 LEU QB 2.460 . 2.460 2.236 2.148 2.295 . 0 0 "[ . 1 . 2]" 1
114 1 18 ALA HA 1 21 LEU QD 4.320 . 4.320 2.107 2.080 2.137 . 0 0 "[ . 1 . 2]" 1
115 1 18 ALA HA 1 21 LEU HG 3.270 . 3.270 3.276 3.271 3.279 0.009 11 0 "[ . 1 . 2]" 1
116 1 18 ALA MB 1 19 HIS H 4.040 . 4.040 2.626 2.613 2.651 . 0 0 "[ . 1 . 2]" 1
117 1 18 ALA MB 1 21 LEU QD 7.390 . 7.390 3.178 3.131 3.218 . 0 0 "[ . 1 . 2]" 1
118 1 19 HIS H 1 19 HIS HA 2.740 . 2.740 2.772 2.754 2.781 0.041 5 0 "[ . 1 . 2]" 1
119 1 19 HIS H 1 19 HIS QB 2.430 . 2.430 2.221 2.189 2.247 . 0 0 "[ . 1 . 2]" 1
120 1 19 HIS H 1 19 HIS HD1 5.500 . 5.500 4.373 4.340 4.422 . 0 0 "[ . 1 . 2]" 1
121 1 19 HIS H 1 20 CYS H 2.650 . 2.650 2.656 2.652 2.660 0.010 11 0 "[ . 1 . 2]" 1
122 1 19 HIS HA 1 19 HIS QB 2.550 . 2.550 2.405 2.381 2.436 . 0 0 "[ . 1 . 2]" 1
123 1 19 HIS HA 1 19 HIS HD1 3.980 . 3.980 2.985 2.847 3.152 . 0 0 "[ . 1 . 2]" 1
124 1 19 HIS HA 1 19 HIS HE1 5.500 . 5.500 4.961 4.853 5.500 . 1 0 "[ . 1 . 2]" 1
125 1 19 HIS QB 1 19 HIS HD1 3.020 . 3.020 2.380 2.361 2.407 . 0 0 "[ . 1 . 2]" 1
126 1 19 HIS HD1 1 23 ARG QG 6.380 . 6.380 3.899 3.046 4.173 . 0 0 "[ . 1 . 2]" 1
127 1 19 HIS HD1 1 36 CYS QB 5.500 . 5.500 5.474 5.266 5.507 0.007 9 0 "[ . 1 . 2]" 1
128 1 19 HIS HE1 1 23 ARG QD 6.200 . 6.200 6.096 5.637 6.217 0.017 1 0 "[ . 1 . 2]" 1
129 1 20 CYS CB 1 38 CYS SG 3.100 . 3.100 3.048 3.041 3.056 . 0 0 "[ . 1 . 2]" 1
130 1 20 CYS H 1 20 CYS HA 2.900 . 2.900 2.906 2.901 2.912 0.012 3 0 "[ . 1 . 2]" 1
131 1 20 CYS H 1 20 CYS QB 2.960 . 2.960 2.409 2.382 2.454 . 0 0 "[ . 1 . 2]" 1
132 1 20 CYS HA 1 23 ARG H 3.640 . 3.640 3.548 3.413 3.642 0.002 17 0 "[ . 1 . 2]" 1
133 1 20 CYS QB 1 21 LEU H 3.400 . 3.400 2.531 2.473 2.569 . 0 0 "[ . 1 . 2]" 1
134 1 20 CYS SG 1 38 CYS CB 3.100 . 3.100 3.048 3.040 3.056 . 0 0 "[ . 1 . 2]" 1
135 1 20 CYS SG 1 38 CYS SG 2.100 . 2.100 2.032 2.030 2.033 . 0 0 "[ . 1 . 2]" 1
136 1 21 LEU H 1 21 LEU QB . . 2.720 2.283 2.256 2.312 . 0 0 "[ . 1 . 2]" 1
137 1 21 LEU H 1 21 LEU HG 2.830 . 2.830 2.626 2.579 2.674 . 0 0 "[ . 1 . 2]" 1
138 1 21 LEU H 1 22 LEU H 2.960 . 2.960 2.715 2.698 2.732 . 0 0 "[ . 1 . 2]" 1
139 1 21 LEU HA 1 21 LEU QD . . 4.080 2.180 2.163 2.192 . 0 0 "[ . 1 . 2]" 1
140 1 21 LEU HA 1 22 LEU H 3.550 . 3.550 3.552 3.550 3.555 0.005 5 0 "[ . 1 . 2]" 1
141 1 21 LEU HA 1 25 ASN H 3.550 . 3.550 3.167 3.102 3.232 . 0 0 "[ . 1 . 2]" 1
142 1 21 LEU QB 1 27 GLY QA 3.730 . 3.730 3.819 3.757 3.858 0.128 17 0 "[ . 1 . 2]" 1
143 1 21 LEU QD 1 26 ARG HA 4.670 . 4.670 3.206 3.117 3.273 . 0 0 "[ . 1 . 2]" 1
144 1 22 LEU H 1 22 LEU QB 2.760 . 2.760 2.297 2.272 2.320 . 0 0 "[ . 1 . 2]" 1
145 1 22 LEU H 1 22 LEU HG 3.140 . 3.140 2.569 2.526 2.617 . 0 0 "[ . 1 . 2]" 1
146 1 22 LEU H 1 23 ARG H 3.480 . 3.480 2.775 2.749 2.804 . 0 0 "[ . 1 . 2]" 1
147 1 22 LEU HA 1 22 LEU QD . . 4.140 2.130 2.127 2.135 . 0 0 "[ . 1 . 2]" 1
148 1 23 ARG H 1 23 ARG QG . . 3.100 2.573 2.461 2.650 . 0 0 "[ . 1 . 2]" 1
149 1 23 ARG H 1 24 GLY H 3.330 . 3.330 2.379 2.269 2.503 . 0 0 "[ . 1 . 2]" 1
150 1 23 ARG HA 1 23 ARG QB 2.530 . 2.530 2.330 2.321 2.338 . 0 0 "[ . 1 . 2]" 1
151 1 23 ARG HA 1 23 ARG HE 5.380 . 5.380 4.712 4.692 4.729 . 0 0 "[ . 1 . 2]" 1
152 1 23 ARG HA 1 24 GLY H 3.480 . 3.480 3.260 3.222 3.289 . 0 0 "[ . 1 . 2]" 1
153 1 23 ARG HA 1 25 ASN H 4.820 . 4.820 4.491 4.444 4.550 . 0 0 "[ . 1 . 2]" 1
154 1 23 ARG QB 1 23 ARG HE . . 4.190 1.997 1.946 2.013 . 0 0 "[ . 1 . 2]" 1
155 1 24 GLY H 1 24 GLY QA . . 2.290 2.242 2.239 2.245 . 0 0 "[ . 1 . 2]" 1
156 1 25 ASN H 1 25 ASN QB 2.900 . 2.900 2.461 2.443 2.475 . 0 0 "[ . 1 . 2]" 1
157 1 25 ASN HA 1 26 ARG H 2.400 . 2.400 2.377 2.360 2.402 0.002 18 0 "[ . 1 . 2]" 1
158 1 25 ASN QB 1 26 ARG H 2.660 . 2.660 2.412 2.368 2.470 . 0 0 "[ . 1 . 2]" 1
159 1 26 ARG H 1 26 ARG HA 2.830 . 2.830 2.842 2.834 2.848 0.018 6 0 "[ . 1 . 2]" 1
160 1 26 ARG H 1 26 ARG QB 3.020 . 3.020 2.118 2.050 2.716 . 0 0 "[ . 1 . 2]" 1
161 1 26 ARG H 1 26 ARG QD 5.760 . 5.760 3.335 3.172 3.396 . 0 0 "[ . 1 . 2]" 1
162 1 26 ARG H 1 26 ARG QG . . 4.110 3.456 2.337 3.584 . 0 0 "[ . 1 . 2]" 1
163 1 26 ARG HA 1 26 ARG QB 2.460 . 2.460 2.478 2.299 2.496 0.036 16 0 "[ . 1 . 2]" 1
164 1 26 ARG HA 1 26 ARG QG 3.400 . 3.400 2.838 2.732 3.301 . 0 0 "[ . 1 . 2]" 1
165 1 26 ARG HE 1 40 ASN QD 4.170 . 4.170 4.002 3.893 4.100 . 0 0 "[ . 1 . 2]" 1
166 1 27 GLY H 1 39 ARG H 3.240 . 3.240 3.251 3.243 3.258 0.018 16 0 "[ . 1 . 2]" 1
167 1 27 GLY QA 1 28 GLY H 2.520 . 2.520 2.336 2.323 2.351 . 0 0 "[ . 1 . 2]" 1
168 1 28 GLY QA 1 29 TYR H . . 2.520 2.320 2.310 2.329 . 0 0 "[ . 1 . 2]" 1
169 1 28 GLY QA 1 38 CYS HA 3.670 . 3.670 2.109 2.071 2.148 . 0 0 "[ . 1 . 2]" 1
170 1 29 TYR H 1 29 TYR HA 2.870 . 2.870 2.899 2.883 2.908 0.038 1 0 "[ . 1 . 2]" 1
171 1 29 TYR H 1 29 TYR QB . . 3.370 3.153 3.114 3.173 . 0 0 "[ . 1 . 2]" 1
172 1 29 TYR H 1 37 VAL H 2.680 . 2.680 2.692 2.683 2.699 0.019 9 0 "[ . 1 . 2]" 1
173 1 29 TYR QD 1 31 ASN HA 6.790 . 6.790 3.861 3.795 3.966 . 0 0 "[ . 1 . 2]" 1
174 1 29 TYR QD 1 37 VAL QG . . 7.570 3.600 3.515 3.673 . 0 0 "[ . 1 . 2]" 1
175 1 29 TYR QD 1 39 ARG QD 8.510 . 8.510 4.383 4.083 5.126 . 0 0 "[ . 1 . 2]" 1
176 1 29 TYR QD 1 39 ARG QG 7.950 . 7.950 2.896 2.562 3.388 . 0 0 "[ . 1 . 2]" 1
177 1 29 TYR QE 1 31 ASN HA 5.990 . 5.990 4.118 3.703 4.485 . 0 0 "[ . 1 . 2]" 1
178 1 29 TYR QE 1 31 ASN QB 5.850 . 5.850 4.792 4.281 4.898 . 0 0 "[ . 1 . 2]" 1
179 1 29 TYR QE 1 37 VAL QG . . 6.230 2.633 2.500 2.716 . 0 0 "[ . 1 . 2]" 1
180 1 29 TYR QE 1 39 ARG QB 6.700 . 6.700 5.255 4.755 5.905 . 0 0 "[ . 1 . 2]" 1
181 1 29 TYR QE 1 39 ARG QD 8.520 . 8.520 5.209 4.815 6.169 . 0 0 "[ . 1 . 2]" 1
182 1 29 TYR QE 1 39 ARG QG 7.740 . 7.740 3.298 2.821 4.147 . 0 0 "[ . 1 . 2]" 1
183 1 30 CYS HA 1 31 ASN H 2.400 . 2.400 2.126 2.108 2.148 . 0 0 "[ . 1 . 2]" 1
184 1 30 CYS HA 1 37 VAL H 3.550 . 3.550 3.398 3.298 3.488 . 0 0 "[ . 1 . 2]" 1
185 1 30 CYS QB 1 31 ASN H . . 3.120 3.041 2.910 3.121 0.001 20 0 "[ . 1 . 2]" 1
186 1 31 ASN H 1 31 ASN QB 2.890 . 2.890 2.316 2.222 2.351 . 0 0 "[ . 1 . 2]" 1
187 1 31 ASN H 1 35 ILE H 3.420 . 3.420 3.170 3.103 3.211 . 0 0 "[ . 1 . 2]" 1
188 1 31 ASN H 1 35 ILE HB 4.110 . 4.110 3.415 3.338 3.528 . 0 0 "[ . 1 . 2]" 1
189 1 31 ASN H 1 36 CYS HA 4.040 . 4.040 3.598 3.508 3.685 . 0 0 "[ . 1 . 2]" 1
190 1 31 ASN H 1 37 VAL H 4.380 . 4.380 4.370 4.291 4.388 0.008 17 0 "[ . 1 . 2]" 1
191 1 31 ASN H 1 37 VAL QG 4.500 . 4.500 3.434 3.178 3.556 . 0 0 "[ . 1 . 2]" 1
192 1 31 ASN HA 1 32 GLY H 2.930 . 2.930 2.415 2.400 2.430 . 0 0 "[ . 1 . 2]" 1
193 1 31 ASN QB 1 31 ASN QD . . 2.730 2.189 2.126 2.224 . 0 0 "[ . 1 . 2]" 1
194 1 31 ASN QB 1 32 GLY H . . 2.920 2.502 2.456 2.562 . 0 0 "[ . 1 . 2]" 1
195 1 31 ASN QB 1 37 VAL QG 4.080 . 4.080 3.538 3.228 3.694 . 0 0 "[ . 1 . 2]" 1
196 1 31 ASN QD 1 35 ILE HB 3.520 . 3.520 2.471 2.034 3.002 . 0 0 "[ . 1 . 2]" 1
197 1 31 ASN QD 1 35 ILE MD 5.340 . 5.340 2.764 2.440 3.549 . 0 0 "[ . 1 . 2]" 1
198 1 31 ASN QD 1 37 VAL HB 5.500 . 5.500 4.340 4.004 4.526 . 0 0 "[ . 1 . 2]" 1
199 1 31 ASN QD 1 37 VAL QG 3.660 . 3.660 2.119 2.085 2.219 . 0 0 "[ . 1 . 2]" 1
200 1 32 GLY H 1 32 GLY QA . . 2.280 2.203 2.194 2.214 . 0 0 "[ . 1 . 2]" 1
201 1 32 GLY H 1 33 ARG H 3.270 . 3.270 2.956 2.835 3.055 . 0 0 "[ . 1 . 2]" 1
202 1 32 GLY QA 1 33 ARG H 3.080 . 3.080 2.960 2.944 2.970 . 0 0 "[ . 1 . 2]" 1
203 1 33 ARG H 1 33 ARG HA 2.860 . 2.860 2.899 2.878 2.910 0.050 17 0 "[ . 1 . 2]" 1
204 1 33 ARG H 1 33 ARG QB 3.570 . 3.570 2.510 2.433 2.538 . 0 0 "[ . 1 . 2]" 1
205 1 33 ARG H 1 33 ARG QG 3.170 . 3.170 2.912 2.725 3.022 . 0 0 "[ . 1 . 2]" 1
206 1 33 ARG H 1 34 ALA H 2.400 . 2.400 2.400 2.369 2.408 0.008 11 0 "[ . 1 . 2]" 1
207 1 33 ARG HA 1 33 ARG QB 2.600 . 2.600 2.381 2.371 2.389 . 0 0 "[ . 1 . 2]" 1
208 1 33 ARG HA 1 33 ARG HE 5.500 . 5.500 4.940 4.885 4.994 . 0 0 "[ . 1 . 2]" 1
209 1 33 ARG HA 1 34 ALA H 3.050 . 3.050 2.986 2.945 3.052 0.002 11 0 "[ . 1 . 2]" 1
210 1 33 ARG QD 1 34 ALA H 6.380 . 6.380 5.796 5.710 5.839 . 0 0 "[ . 1 . 2]" 1
211 1 33 ARG QD 1 35 ILE MD 6.660 . 6.660 3.152 2.741 3.410 . 0 0 "[ . 1 . 2]" 1
212 1 33 ARG QG 1 35 ILE MD 4.500 . 4.500 4.195 3.949 4.343 . 0 0 "[ . 1 . 2]" 1
213 1 34 ALA H 1 34 ALA HA 2.400 . 2.400 2.242 2.236 2.254 . 0 0 "[ . 1 . 2]" 1
214 1 34 ALA H 1 34 ALA MB 3.510 . 3.510 2.916 2.902 2.929 . 0 0 "[ . 1 . 2]" 1
215 1 34 ALA H 1 35 ILE H 2.550 . 2.550 2.568 2.557 2.577 0.027 1 0 "[ . 1 . 2]" 1
216 1 34 ALA H 1 35 ILE MD 6.520 . 6.520 5.410 5.366 5.445 . 0 0 "[ . 1 . 2]" 1
217 1 34 ALA HA 1 35 ILE H 2.870 . 2.870 2.876 2.871 2.886 0.016 1 0 "[ . 1 . 2]" 1
218 1 35 ILE H 1 35 ILE HB 2.620 . 2.620 2.620 2.596 2.623 0.003 8 0 "[ . 1 . 2]" 1
219 1 35 ILE H 1 35 ILE QG 5.000 . 5.000 2.423 2.393 2.484 . 0 0 "[ . 1 . 2]" 1
220 1 35 ILE H 1 35 ILE QG . . 4.400 2.401 2.372 2.457 . 0 0 "[ . 1 . 2]" 1
221 1 35 ILE HA 1 35 ILE MD 4.230 . 4.230 3.821 3.785 3.846 . 0 0 "[ . 1 . 2]" 1
222 1 35 ILE HA 1 35 ILE QG 2.580 . 2.580 2.152 2.143 2.160 . 0 0 "[ . 1 . 2]" 1
223 1 35 ILE HA 1 36 CYS H 2.400 . 2.400 2.148 2.108 2.200 . 0 0 "[ . 1 . 2]" 1
224 1 35 ILE HB 1 35 ILE MD 3.420 . 3.420 2.454 2.431 2.486 . 0 0 "[ . 1 . 2]" 1
225 1 35 ILE HB 1 36 CYS H 3.830 . 3.830 3.846 3.837 3.853 0.023 17 0 "[ . 1 . 2]" 1
226 1 35 ILE MD 1 36 CYS H 4.750 . 4.750 4.817 4.779 4.841 0.091 1 0 "[ . 1 . 2]" 1
227 1 35 ILE QG 1 36 CYS H 3.600 . 3.600 2.274 2.243 2.305 . 0 0 "[ . 1 . 2]" 1
228 1 36 CYS H 1 36 CYS QB 2.590 . 2.590 2.383 2.357 2.412 . 0 0 "[ . 1 . 2]" 1
229 1 36 CYS HA 1 37 VAL H 2.400 . 2.400 2.184 2.169 2.203 . 0 0 "[ . 1 . 2]" 1
230 1 36 CYS QB 1 37 VAL H 3.880 . 3.880 3.787 3.768 3.807 . 0 0 "[ . 1 . 2]" 1
231 1 37 VAL H 1 37 VAL HB 2.590 . 2.590 2.596 2.592 2.602 0.012 3 0 "[ . 1 . 2]" 1
232 1 37 VAL H 1 37 VAL QG 3.740 . 3.740 2.665 2.592 2.708 . 0 0 "[ . 1 . 2]" 1
233 1 37 VAL H 1 38 CYS H 3.950 . 3.950 3.974 3.960 3.984 0.034 19 0 "[ . 1 . 2]" 1
234 1 37 VAL HA 1 38 CYS H 2.800 . 2.800 2.094 2.066 2.124 . 0 0 "[ . 1 . 2]" 1
235 1 37 VAL QG 1 38 CYS H . . 4.580 3.134 3.081 3.209 . 0 0 "[ . 1 . 2]" 1
236 1 38 CYS H 1 38 CYS QB . . 3.070 2.465 2.451 2.482 . 0 0 "[ . 1 . 2]" 1
237 1 38 CYS HA 1 39 ARG H 2.400 . 2.400 2.252 2.240 2.270 . 0 0 "[ . 1 . 2]" 1
238 1 38 CYS QB 1 39 ARG H . . 3.430 2.696 2.667 2.736 . 0 0 "[ . 1 . 2]" 1
239 1 39 ARG H 1 39 ARG HA 2.930 . 2.930 2.946 2.936 2.953 0.023 7 0 "[ . 1 . 2]" 1
240 1 39 ARG H 1 39 ARG QB . . 2.540 2.349 2.333 2.362 . 0 0 "[ . 1 . 2]" 1
241 1 39 ARG H 1 39 ARG QD 5.200 . 5.200 3.906 3.636 3.976 . 0 0 "[ . 1 . 2]" 1
242 1 39 ARG H 1 39 ARG QG 4.310 . 4.310 2.556 2.477 2.615 . 0 0 "[ . 1 . 2]" 1
243 1 39 ARG QB 1 39 ARG HE . . 4.760 4.055 3.965 4.088 . 0 0 "[ . 1 . 2]" 1
244 1 40 ASN H 1 40 ASN HA 2.710 . 2.710 2.748 2.729 2.761 0.051 1 0 "[ . 1 . 2]" 1
245 1 40 ASN H 1 40 ASN QB 2.570 . 2.570 2.445 2.397 2.477 . 0 0 "[ . 1 . 2]" 1
246 1 40 ASN H 1 40 ASN QD 5.500 . 5.500 2.720 2.563 2.886 . 0 0 "[ . 1 . 2]" 1
247 1 40 ASN QB 1 40 ASN QD 3.000 . 3.000 2.094 2.072 2.133 . 0 0 "[ . 1 . 2]" 1
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