NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486207 |
2po8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2po8
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 156
_Distance_constraint_stats_list.Viol_count 574
_Distance_constraint_stats_list.Viol_total 8154.775
_Distance_constraint_stats_list.Viol_max 11.044
_Distance_constraint_stats_list.Viol_rms 0.8931
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1307
_Distance_constraint_stats_list.Viol_average_violations_only 0.7103
_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 CYS 0.062 0.047 19 0 "[ . 1 . 2]"
1 2 PRO 0.123 0.064 2 0 "[ . 1 . 2]"
1 3 LYS 73.522 5.934 16 20 [****-**********+****]
1 4 ILE 294.593 11.044 19 20 [****-*************+*]
1 5 LEU 1.004 0.208 13 0 "[ . 1 . 2]"
1 6 LYS 1.178 0.208 13 0 "[ . 1 . 2]"
1 7 LYS 0.865 0.155 17 0 "[ . 1 . 2]"
1 8 CYS 3.556 0.373 1 0 "[ . 1 . 2]"
1 9 ARG 2.329 0.214 13 0 "[ . 1 . 2]"
1 10 ARG 3.704 0.214 17 0 "[ . 1 . 2]"
1 11 ASP 3.181 0.214 17 0 "[ . 1 . 2]"
1 12 SER 0.886 0.102 19 0 "[ . 1 . 2]"
1 13 ASP 2.048 0.214 13 0 "[ . 1 . 2]"
1 14 CYS 2.072 0.108 19 0 "[ . 1 . 2]"
1 15 PRO 3.738 0.288 2 0 "[ . 1 . 2]"
1 16 GLY 2.034 0.192 15 0 "[ . 1 . 2]"
1 17 ALA 13.955 1.120 19 17 "[*** .****- *******+*]"
1 18 CYS 17.165 1.120 19 17 "[*** .****- *******+*]"
1 19 ILE 5.352 0.124 14 0 "[ . 1 . 2]"
1 20 CYS 1.268 0.110 14 0 "[ . 1 . 2]"
1 21 ARG 2.245 0.133 19 0 "[ . 1 . 2]"
1 22 GLY 1.534 0.133 19 0 "[ . 1 . 2]"
1 23 ASN 182.776 11.044 19 20 [**************-***+*]
1 24 GLY 0.451 0.086 1 0 "[ . 1 . 2]"
1 25 TYR 0.731 0.080 1 0 "[ . 1 . 2]"
1 26 CYS 3.209 0.373 1 0 "[ . 1 . 2]"
1 27 GLY 2.730 0.106 11 0 "[ . 1 . 2]"
1 28 SER 0.057 0.047 8 0 "[ . 1 . 2]"
1 29 GLY 0.835 0.128 12 0 "[ . 1 . 2]"
1 30 SER 1.098 0.158 18 0 "[ . 1 . 2]"
1 31 ASP 9.604 0.564 5 10 "[ ** +-** * .** *2]"
1 32 GLY 8.787 0.564 5 10 "[ ** +-** * .** *2]"
1 33 GLY 0.260 0.137 17 0 "[ . 1 . 2]"
1 34 VAL 168.524 7.369 10 20 [******-**+**********]
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 CYS CA 1 34 VAL C 2.135 . 2.470 2.433 2.419 2.474 0.004 6 0 "[ . 1 . 2]" 1
2 1 1 CYS CA 1 34 VAL CA 2.820 . 3.840 3.793 3.774 3.821 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 2 PRO HD2 2.380 . 2.960 2.463 2.096 2.741 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HA 1 2 PRO HD3 2.380 . 2.960 2.160 1.753 2.652 0.047 19 0 "[ . 1 . 2]" 1
5 1 1 CYS QB 1 2 PRO QD 3.490 . 5.180 2.950 2.216 3.853 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS N 1 34 VAL CA 2.120 . 2.440 2.410 2.390 2.428 . 0 0 "[ . 1 . 2]" 1
7 1 2 PRO HA 1 3 LYS H 2.115 . 2.430 2.208 2.124 2.494 0.064 2 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 4 ILE H 2.410 . 3.020 2.878 1.952 3.613 0.593 10 3 "[ - + . * 2]" 1
9 1 3 LYS H 1 34 VAL HB 3.125 . 4.450 7.710 5.765 10.384 5.934 16 20 [******-********+****] 1
10 1 3 LYS HA 1 4 ILE H 2.425 . 3.050 3.066 2.436 3.548 0.498 2 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 23 ASN QB 2.625 . 3.020 12.154 8.287 14.064 11.044 19 20 [**************-***+*] 1
12 1 4 ILE H 1 34 VAL HB 3.170 . 4.540 9.706 6.765 11.909 7.369 10 20 [*-*******+**********] 1
13 1 4 ILE HA 1 5 LEU H 2.115 . 2.430 2.229 2.126 2.557 0.127 14 0 "[ . 1 . 2]" 1
14 1 4 ILE MD 1 5 LEU H 2.910 . 4.020 3.096 2.117 4.095 0.075 19 0 "[ . 1 . 2]" 1
15 1 4 ILE MG 1 5 LEU H 4.165 . 6.530 3.655 2.080 4.141 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 6 LYS H 3.245 . 4.690 4.083 2.401 4.575 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU HA 1 6 LYS H 0.000 . 2.700 2.284 2.093 2.739 0.039 8 0 "[ . 1 . 2]" 1
18 1 5 LEU HA 1 6 LYS QG 3.340 . 4.880 4.113 3.278 5.088 0.208 13 0 "[ . 1 . 2]" 1
19 1 5 LEU QD 1 6 LYS H 4.715 . 7.630 3.499 2.536 4.284 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU HG 1 6 LYS H 3.170 . 4.540 4.050 2.876 4.715 0.175 19 0 "[ . 1 . 2]" 1
21 1 6 LYS H 1 7 LYS H 3.260 . 4.720 4.213 3.383 4.546 . 0 0 "[ . 1 . 2]" 1
22 1 6 LYS HA 1 7 LYS H 2.100 . 2.400 2.252 2.061 2.555 0.155 17 0 "[ . 1 . 2]" 1
23 1 6 LYS HA 1 7 LYS QD 3.090 . 4.380 3.255 2.781 4.437 0.057 10 0 "[ . 1 . 2]" 1
24 1 6 LYS QB 1 7 LYS H 3.165 . 4.530 3.163 2.201 3.911 . 0 0 "[ . 1 . 2]" 1
25 1 6 LYS QB 1 26 CYS H 3.210 . 4.620 3.571 2.389 4.693 0.073 1 0 "[ . 1 . 2]" 1
26 1 7 LYS HA 1 8 CYS H 2.100 . 2.400 2.225 2.112 2.341 . 0 0 "[ . 1 . 2]" 1
27 1 7 LYS QB 1 8 CYS H 2.545 . 3.290 2.934 2.629 3.354 0.064 10 0 "[ . 1 . 2]" 1
28 1 7 LYS QG 1 9 ARG HA 4.090 . 6.380 6.285 5.798 6.469 0.089 7 0 "[ . 1 . 2]" 1
29 1 8 CYS H 1 24 GLY QA 2.870 . 3.940 3.266 3.040 3.593 . 0 0 "[ . 1 . 2]" 1
30 1 8 CYS H 1 24 GLY O 1.800 . 1.800 1.817 1.775 1.886 0.086 1 0 "[ . 1 . 2]" 1
31 1 8 CYS H 1 25 TYR H 3.215 . 4.630 4.272 3.971 4.528 . 0 0 "[ . 1 . 2]" 1
32 1 8 CYS H 1 25 TYR HA 2.440 . 3.080 2.807 2.246 3.160 0.080 1 0 "[ . 1 . 2]" 1
33 1 8 CYS H 1 26 CYS H 3.245 . 4.690 4.620 3.965 5.063 0.373 1 0 "[ . 1 . 2]" 1
34 1 8 CYS HA 1 9 ARG H 2.300 . 2.800 2.257 2.183 2.522 . 0 0 "[ . 1 . 2]" 1
35 1 8 CYS HA 1 9 ARG QD 2.780 . 3.760 3.278 2.615 3.960 0.200 16 0 "[ . 1 . 2]" 1
36 1 8 CYS HA 1 10 ARG H 2.780 . 3.760 3.623 3.367 3.848 0.088 12 0 "[ . 1 . 2]" 1
37 1 8 CYS HB2 1 9 ARG H 2.350 . 2.900 2.832 2.228 2.964 0.064 6 0 "[ . 1 . 2]" 1
38 1 8 CYS HB2 1 10 ARG H 2.380 . 2.960 2.379 2.175 2.854 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS N 1 24 GLY O 2.300 . 2.800 2.770 2.748 2.824 0.024 10 0 "[ . 1 . 2]" 1
40 1 9 ARG H 1 10 ARG H 2.100 . 2.400 2.113 1.776 2.419 0.024 12 0 "[ . 1 . 2]" 1
41 1 9 ARG QB 1 10 ARG H 3.870 . 5.940 3.798 2.952 3.986 . 0 0 "[ . 1 . 2]" 1
42 1 9 ARG QD 1 13 ASP H 3.570 . 5.340 5.165 4.645 5.554 0.214 13 0 "[ . 1 . 2]" 1
43 1 9 ARG QG 1 10 ARG H 3.135 . 4.470 3.725 3.059 4.603 0.133 11 0 "[ . 1 . 2]" 1
44 1 10 ARG H 1 11 ASP H 3.310 . 4.820 4.278 4.222 4.328 . 0 0 "[ . 1 . 2]" 1
45 1 10 ARG H 1 13 ASP H 3.015 . 4.230 3.951 3.276 4.326 0.096 16 0 "[ . 1 . 2]" 1
46 1 10 ARG H 1 20 CYS HB2 3.650 . 5.500 4.257 3.670 4.842 . 0 0 "[ . 1 . 2]" 1
47 1 10 ARG HA 1 11 ASP H 2.180 . 2.560 2.441 2.266 2.575 0.015 11 0 "[ . 1 . 2]" 1
48 1 10 ARG HA 1 20 CYS HB2 3.650 . 5.500 4.796 3.500 5.577 0.077 12 0 "[ . 1 . 2]" 1
49 1 10 ARG HA 1 20 CYS HB3 3.340 . 4.880 4.234 3.207 4.980 0.100 20 0 "[ . 1 . 2]" 1
50 1 10 ARG QB 1 11 ASP H 2.295 . 2.790 2.260 2.054 2.568 . 0 0 "[ . 1 . 2]" 1
51 1 10 ARG QB 1 12 SER H 2.590 . 3.380 2.979 2.520 3.459 0.079 10 0 "[ . 1 . 2]" 1
52 1 10 ARG QB 1 13 ASP H 3.210 . 4.620 4.043 3.748 4.314 . 0 0 "[ . 1 . 2]" 1
53 1 10 ARG HB2 1 11 ASP H 2.535 . 3.270 2.286 2.067 2.625 . 0 0 "[ . 1 . 2]" 1
54 1 10 ARG HB3 1 11 ASP H 0.000 . 3.500 3.629 3.510 3.714 0.214 17 0 "[ . 1 . 2]" 1
55 1 10 ARG QD 1 11 ASP H 3.590 . 5.380 4.338 3.609 5.195 . 0 0 "[ . 1 . 2]" 1
56 1 10 ARG QD 1 12 SER H 3.745 . 5.690 3.555 2.696 5.037 . 0 0 "[ . 1 . 2]" 1
57 1 10 ARG QG 1 11 ASP H 3.570 . 5.340 3.443 2.946 4.019 . 0 0 "[ . 1 . 2]" 1
58 1 10 ARG QG 1 12 SER H 2.720 . 3.640 2.742 1.991 3.690 0.050 20 0 "[ . 1 . 2]" 1
59 1 10 ARG QG 1 13 ASP H 3.010 . 4.220 2.368 1.868 2.942 . 0 0 "[ . 1 . 2]" 1
60 1 11 ASP H 1 12 SER H 2.520 . 3.240 2.710 2.495 2.904 . 0 0 "[ . 1 . 2]" 1
61 1 11 ASP H 1 13 ASP H 3.525 . 5.250 4.213 3.956 4.418 . 0 0 "[ . 1 . 2]" 1
62 1 11 ASP H 1 20 CYS HB2 3.650 . 5.500 4.432 3.383 5.048 . 0 0 "[ . 1 . 2]" 1
63 1 11 ASP HA 1 14 CYS H 3.155 . 4.510 4.128 3.755 4.615 0.105 18 0 "[ . 1 . 2]" 1
64 1 11 ASP HA 1 20 CYS H 2.380 . 2.960 2.861 2.651 3.036 0.076 10 0 "[ . 1 . 2]" 1
65 1 11 ASP HA 1 20 CYS HB2 2.610 . 3.420 2.359 1.822 3.017 . 0 0 "[ . 1 . 2]" 1
66 1 11 ASP HA 1 20 CYS HB3 2.905 . 4.010 2.501 1.769 3.495 0.031 16 0 "[ . 1 . 2]" 1
67 1 11 ASP QB 1 12 SER H 3.125 . 4.450 2.899 2.370 3.321 . 0 0 "[ . 1 . 2]" 1
68 1 12 SER H 1 13 ASP H 2.455 . 3.110 2.856 2.742 3.076 . 0 0 "[ . 1 . 2]" 1
69 1 12 SER HA 1 14 CYS H 2.690 . 3.580 3.572 3.209 3.682 0.102 19 0 "[ . 1 . 2]" 1
70 1 12 SER QB 1 13 ASP H 2.780 . 3.760 3.186 2.861 3.807 0.047 16 0 "[ . 1 . 2]" 1
71 1 13 ASP H 1 14 CYS H 2.225 . 2.650 2.511 2.019 2.742 0.092 17 0 "[ . 1 . 2]" 1
72 1 13 ASP H 1 14 CYS QB 3.355 . 4.910 4.245 3.887 4.541 . 0 0 "[ . 1 . 2]" 1
73 1 13 ASP HA 1 14 CYS H 2.675 . 3.550 3.378 3.085 3.475 . 0 0 "[ . 1 . 2]" 1
74 1 13 ASP QB 1 14 CYS H 3.220 . 4.640 3.075 2.593 3.644 . 0 0 "[ . 1 . 2]" 1
75 1 13 ASP QB 1 14 CYS HA 3.885 . 5.970 4.153 3.922 4.426 . 0 0 "[ . 1 . 2]" 1
76 1 13 ASP QB 1 26 CYS H 4.090 . 6.380 6.365 6.133 6.521 0.141 14 0 "[ . 1 . 2]" 1
77 1 14 CYS HA 1 15 PRO HD2 2.410 . 3.020 2.309 2.158 2.772 . 0 0 "[ . 1 . 2]" 1
78 1 14 CYS HA 1 15 PRO QD 2.190 . 2.580 2.045 1.891 2.165 . 0 0 "[ . 1 . 2]" 1
79 1 14 CYS HA 1 15 PRO HD3 2.410 . 3.020 2.374 1.933 2.573 . 0 0 "[ . 1 . 2]" 1
80 1 14 CYS QB 1 15 PRO QD 2.460 . 3.120 3.158 3.056 3.228 0.108 19 0 "[ . 1 . 2]" 1
81 1 15 PRO HA 1 17 ALA H 3.650 . 5.500 4.049 3.924 4.198 . 0 0 "[ . 1 . 2]" 1
82 1 15 PRO QB 1 16 GLY H 2.665 . 3.530 2.756 2.612 2.925 . 0 0 "[ . 1 . 2]" 1
83 1 15 PRO QB 1 18 CYS H 3.005 . 4.210 3.983 2.986 4.498 0.288 2 0 "[ . 1 . 2]" 1
84 1 15 PRO QG 1 16 GLY H 3.020 . 4.240 4.342 4.267 4.432 0.192 15 0 "[ . 1 . 2]" 1
85 1 16 GLY QA 1 18 CYS H 3.390 . 4.980 3.474 3.177 4.076 . 0 0 "[ . 1 . 2]" 1
86 1 17 ALA H 1 18 CYS H 2.425 . 3.050 2.542 2.201 2.798 . 0 0 "[ . 1 . 2]" 1
87 1 17 ALA HA 1 18 CYS H 2.660 . 3.520 3.401 3.062 3.528 0.008 9 0 "[ . 1 . 2]" 1
88 1 17 ALA MB 1 18 CYS H 3.700 3.700 5.700 3.003 2.580 3.533 1.120 19 17 "[*** .****- *******+*]" 1
89 1 18 CYS HA 1 19 ILE H 2.180 . 2.560 2.599 2.516 2.671 0.111 12 0 "[ . 1 . 2]" 1
90 1 18 CYS HA 1 29 GLY H 2.690 . 3.580 2.816 1.796 3.687 0.107 8 0 "[ . 1 . 2]" 1
91 1 18 CYS HB2 1 19 ILE H 2.425 . 3.050 3.120 3.079 3.174 0.124 14 0 "[ . 1 . 2]" 1
92 1 18 CYS HB3 1 19 ILE H 3.125 . 4.450 2.096 1.984 2.234 . 0 0 "[ . 1 . 2]" 1
93 1 19 ILE H 1 27 GLY H 2.535 . 3.270 2.722 2.506 2.947 . 0 0 "[ . 1 . 2]" 1
94 1 19 ILE H 1 27 GLY O 1.800 . 1.800 1.843 1.771 1.894 0.094 12 0 "[ . 1 . 2]" 1
95 1 19 ILE HA 1 20 CYS H 2.195 . 2.590 2.300 2.213 2.487 . 0 0 "[ . 1 . 2]" 1
96 1 19 ILE HB 1 20 CYS H 2.225 . 2.650 2.631 2.317 2.760 0.110 14 0 "[ . 1 . 2]" 1
97 1 19 ILE MD 1 20 CYS H 3.700 . 5.600 4.617 3.192 4.842 . 0 0 "[ . 1 . 2]" 1
98 1 19 ILE MD 1 27 GLY H 4.165 . 6.530 4.292 3.153 5.247 . 0 0 "[ . 1 . 2]" 1
99 1 19 ILE MD 1 29 GLY HA2 3.375 . 4.950 2.869 1.891 4.145 . 0 0 "[ . 1 . 2]" 1
100 1 19 ILE MD 1 29 GLY HA3 3.375 . 4.950 3.281 1.798 4.961 0.011 8 0 "[ . 1 . 2]" 1
101 1 19 ILE N 1 27 GLY O 2.300 . 2.800 2.810 2.718 2.866 0.066 20 0 "[ . 1 . 2]" 1
102 1 19 ILE O 1 27 GLY H 1.800 . 1.800 1.833 1.761 1.906 0.106 11 0 "[ . 1 . 2]" 1
103 1 19 ILE O 1 27 GLY N 2.300 . 2.800 2.700 2.646 2.779 . 0 0 "[ . 1 . 2]" 1
104 1 20 CYS HA 1 21 ARG H 2.270 . 2.740 2.144 2.124 2.173 . 0 0 "[ . 1 . 2]" 1
105 1 20 CYS HA 1 27 GLY H 3.000 . 4.200 3.434 3.077 3.663 . 0 0 "[ . 1 . 2]" 1
106 1 21 ARG H 1 22 GLY H 3.480 . 5.160 4.553 4.483 4.587 . 0 0 "[ . 1 . 2]" 1
107 1 21 ARG H 1 25 TYR H 2.935 . 4.070 3.046 2.774 3.292 . 0 0 "[ . 1 . 2]" 1
108 1 21 ARG H 1 25 TYR O 1.800 . 1.800 1.786 1.736 1.872 0.072 16 0 "[ . 1 . 2]" 1
109 1 21 ARG H 1 26 CYS HA 2.625 . 3.450 3.383 3.157 3.501 0.051 4 0 "[ . 1 . 2]" 1
110 1 21 ARG H 1 27 GLY H 3.060 . 4.320 3.798 3.507 3.983 . 0 0 "[ . 1 . 2]" 1
111 1 21 ARG HA 1 22 GLY H 2.225 . 2.650 2.474 2.390 2.656 0.006 18 0 "[ . 1 . 2]" 1
112 1 21 ARG HA 1 23 ASN H 3.260 . 4.720 4.275 4.127 4.421 . 0 0 "[ . 1 . 2]" 1
113 1 21 ARG QB 1 22 GLY H 2.180 . 2.560 2.207 2.001 2.393 . 0 0 "[ . 1 . 2]" 1
114 1 21 ARG QB 1 23 ASN H 2.345 . 2.890 2.564 2.362 2.732 . 0 0 "[ . 1 . 2]" 1
115 1 21 ARG QB 1 24 GLY H 3.135 . 4.470 3.602 3.204 3.997 . 0 0 "[ . 1 . 2]" 1
116 1 21 ARG QB 1 25 TYR H 2.620 . 3.440 2.969 2.470 3.432 . 0 0 "[ . 1 . 2]" 1
117 1 21 ARG HB2 1 22 GLY H 2.520 . 3.240 3.301 3.026 3.373 0.133 19 0 "[ . 1 . 2]" 1
118 1 21 ARG HB2 1 23 ASN H 2.580 . 3.360 2.817 2.630 3.013 . 0 0 "[ . 1 . 2]" 1
119 1 21 ARG HB3 1 22 GLY H 2.520 . 3.240 2.244 2.030 2.452 . 0 0 "[ . 1 . 2]" 1
120 1 21 ARG HB3 1 23 ASN H 2.580 . 3.360 2.981 2.675 3.215 . 0 0 "[ . 1 . 2]" 1
121 1 21 ARG QG 1 27 GLY H 3.010 . 4.220 3.117 2.877 3.483 . 0 0 "[ . 1 . 2]" 1
122 1 21 ARG HG2 1 22 GLY H 3.650 . 5.500 4.441 3.874 4.940 . 0 0 "[ . 1 . 2]" 1
123 1 21 ARG HG3 1 22 GLY H 3.650 . 5.500 4.724 4.410 4.932 . 0 0 "[ . 1 . 2]" 1
124 1 21 ARG N 1 25 TYR O 2.300 . 2.800 2.751 2.697 2.819 0.019 16 0 "[ . 1 . 2]" 1
125 1 22 GLY H 1 23 ASN H 2.505 . 3.210 2.699 2.580 2.830 . 0 0 "[ . 1 . 2]" 1
126 1 22 GLY H 1 24 GLY H 3.495 . 5.190 4.236 4.095 4.398 . 0 0 "[ . 1 . 2]" 1
127 1 22 GLY QA 1 23 ASN H 2.320 . 2.840 2.842 2.817 2.864 0.024 1 0 "[ . 1 . 2]" 1
128 1 23 ASN H 1 24 GLY H 2.315 . 2.830 2.624 2.528 2.823 . 0 0 "[ . 1 . 2]" 1
129 1 23 ASN H 1 25 TYR H 3.125 . 4.450 3.796 3.654 3.949 . 0 0 "[ . 1 . 2]" 1
130 1 24 GLY H 1 25 TYR H 2.270 . 2.740 2.508 2.330 2.731 . 0 0 "[ . 1 . 2]" 1
131 1 24 GLY QA 1 25 TYR H 2.405 . 3.010 2.776 2.727 2.817 . 0 0 "[ . 1 . 2]" 1
132 1 24 GLY HA2 1 25 TYR H 2.690 . 3.580 2.909 2.833 2.971 . 0 0 "[ . 1 . 2]" 1
133 1 24 GLY HA3 1 25 TYR H 2.690 . 3.580 3.513 3.485 3.555 . 0 0 "[ . 1 . 2]" 1
134 1 25 TYR H 1 26 CYS H 3.435 . 5.070 4.357 4.305 4.392 . 0 0 "[ . 1 . 2]" 1
135 1 25 TYR HA 1 26 CYS H 2.145 . 2.490 2.282 2.169 2.350 . 0 0 "[ . 1 . 2]" 1
136 1 25 TYR HB2 1 26 CYS H 2.815 . 3.830 3.704 3.633 3.776 . 0 0 "[ . 1 . 2]" 1
137 1 25 TYR HB3 1 26 CYS H 2.550 . 3.300 2.500 2.373 2.695 . 0 0 "[ . 1 . 2]" 1
138 1 26 CYS H 1 27 GLY H 3.650 . 5.500 4.579 4.540 4.608 . 0 0 "[ . 1 . 2]" 1
139 1 26 CYS HA 1 27 GLY H 2.145 . 2.490 2.164 2.119 2.208 . 0 0 "[ . 1 . 2]" 1
140 1 26 CYS QB 1 27 GLY H 2.380 . 2.960 2.948 2.775 3.019 0.059 16 0 "[ . 1 . 2]" 1
141 1 27 GLY H 1 28 SER H 3.540 . 5.280 4.290 4.162 4.402 . 0 0 "[ . 1 . 2]" 1
142 1 27 GLY QA 1 28 SER H 2.235 . 2.670 2.133 2.101 2.167 . 0 0 "[ . 1 . 2]" 1
143 1 28 SER HA 1 29 GLY H 2.180 . 2.560 2.277 2.137 2.607 0.047 8 0 "[ . 1 . 2]" 1
144 1 29 GLY H 1 30 SER H 2.640 . 3.480 2.826 2.202 3.524 0.044 7 0 "[ . 1 . 2]" 1
145 1 29 GLY QA 1 30 SER H 2.385 . 2.970 2.523 2.109 2.799 . 0 0 "[ . 1 . 2]" 1
146 1 29 GLY QA 1 31 ASP H 2.735 . 3.670 3.524 2.834 3.798 0.128 12 0 "[ . 1 . 2]" 1
147 1 29 GLY HA2 1 30 SER H 2.660 . 3.520 3.380 2.510 3.553 0.033 16 0 "[ . 1 . 2]" 1
148 1 29 GLY HA3 1 30 SER H 2.660 . 3.520 2.713 2.133 3.538 0.018 10 0 "[ . 1 . 2]" 1
149 1 30 SER H 1 31 ASP H 2.565 . 3.330 3.024 1.749 3.419 0.089 10 0 "[ . 1 . 2]" 1
150 1 30 SER HA 1 31 ASP H 2.335 . 2.870 2.757 2.500 3.028 0.158 18 0 "[ . 1 . 2]" 1
151 1 30 SER QB 1 31 ASP H 3.125 . 4.450 3.857 3.637 3.999 . 0 0 "[ . 1 . 2]" 1
152 1 31 ASP H 1 32 GLY H 2.580 . 3.360 2.770 1.850 3.807 0.447 15 0 "[ . 1 . 2]" 1
153 1 31 ASP HA 1 32 GLY H 2.395 . 2.990 3.205 2.094 3.554 0.564 5 10 "[ ** +-** * .** *2]" 1
154 1 32 GLY H 1 33 GLY H 2.610 . 3.420 2.806 1.716 3.557 0.137 17 0 "[ . 1 . 2]" 1
155 1 32 GLY QA 1 33 GLY H 2.350 . 2.900 2.685 2.106 2.865 . 0 0 "[ . 1 . 2]" 1
156 1 33 GLY QA 1 34 VAL QG 4.530 . 7.260 3.459 3.099 3.943 . 0 0 "[ . 1 . 2]" 1
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