NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649871 |
6vjq   |
30714 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vjq
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 147
_Distance_constraint_stats_list.Viol_count 330
_Distance_constraint_stats_list.Viol_total 359.937
_Distance_constraint_stats_list.Viol_max 0.270
_Distance_constraint_stats_list.Viol_rms 0.0237
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0545
_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 0.968 0.137 7 0 "[ . 1 . 2]"
1 2 CYS 0.939 0.137 7 0 "[ . 1 . 2]"
1 3 ILE 1.112 0.122 17 0 "[ . 1 . 2]"
1 5 GLY 0.741 0.111 1 0 "[ . 1 . 2]"
1 6 GLU 2.835 0.270 14 0 "[ . 1 . 2]"
1 7 SER 2.582 0.270 14 0 "[ . 1 . 2]"
1 8 PRO 0.319 0.109 8 0 "[ . 1 . 2]"
1 9 GLY 0.922 0.138 20 0 "[ . 1 . 2]"
1 10 DAL 1.286 0.130 16 0 "[ . 1 . 2]"
1 11 ALA 3.640 0.252 5 0 "[ . 1 . 2]"
1 12 PRO 2.234 0.252 5 0 "[ . 1 . 2]"
1 14 ASN 2.384 0.250 20 0 "[ . 1 . 2]"
1 15 ASP 2.131 0.164 6 0 "[ . 1 . 2]"
1 16 TYR 1.555 0.127 12 0 "[ . 1 . 2]"
1 17 LYS 1.269 0.104 5 0 "[ . 1 . 2]"
1 18 CYS 1.372 0.164 6 0 "[ . 1 . 2]"
1 20 LYS 2.411 0.220 9 0 "[ . 1 . 2]"
1 21 GLY 0.876 0.220 9 0 "[ . 1 . 2]"
1 22 ARG 0.103 0.103 9 0 "[ . 1 . 2]"
1 23 GLY 0.142 0.103 9 0 "[ . 1 . 2]"
1 24 PRO 0.451 0.106 13 0 "[ . 1 . 2]"
1 25 GLY 0.451 0.106 13 0 "[ . 1 . 2]"
1 26 GLY 0.822 0.127 12 0 "[ . 1 . 2]"
1 27 CYS 0.336 0.072 7 0 "[ . 1 . 2]"
1 28 TYR 3.163 0.175 19 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 CYS HA 1 2 CYS H 3.500 . 4.500 2.246 2.154 2.541 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HB2 1 2 CYS H 3.500 . 4.500 4.156 2.881 4.637 0.137 7 0 "[ . 1 . 2]" 1
3 1 1 CYS HB2 1 5 GLY H 4.500 . 5.500 5.314 4.458 5.611 0.111 1 0 "[ . 1 . 2]" 1
4 1 1 CYS HB3 1 2 CYS H 4.500 . 5.500 4.170 3.806 4.645 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB2 3.500 . 4.500 2.691 2.070 3.636 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 5 GLY H 4.500 . 5.500 5.214 4.368 5.555 0.055 11 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 10 DAL HB1 4.500 . 5.500 5.088 4.190 5.567 0.067 3 0 "[ . 1 . 2]" 1
8 1 2 CYS HA 1 3 ILE H 4.500 . 5.500 3.407 2.172 3.569 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HB3 1 3 ILE H 4.500 . 5.500 2.983 1.795 4.158 0.005 15 0 "[ . 1 . 2]" 1
10 1 3 ILE MD 1 9 GLY QA 5.500 . 6.500 4.908 2.128 6.506 0.006 2 0 "[ . 1 . 2]" 1
11 1 3 ILE MD 1 10 DAL HB1 4.500 . 5.500 4.112 2.739 5.551 0.051 12 0 "[ . 1 . 2]" 1
12 1 3 ILE MD 1 11 ALA HA 5.500 . 6.500 5.629 3.929 6.546 0.046 11 0 "[ . 1 . 2]" 1
13 1 3 ILE MD 1 15 ASP HB2 5.500 . 6.500 3.618 1.825 5.990 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE MD 1 15 ASP HB3 5.500 . 6.500 3.309 2.087 4.812 . 0 0 "[ . 1 . 2]" 1
15 1 3 ILE HG12 1 10 DAL HB1 5.500 . 6.500 5.651 4.100 6.524 0.024 11 0 "[ . 1 . 2]" 1
16 1 3 ILE HG12 1 16 TYR QD 5.500 . 6.500 4.351 2.882 6.494 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE HG12 1 16 TYR QE 5.500 . 6.500 5.660 2.774 6.523 0.023 18 0 "[ . 1 . 2]" 1
18 1 3 ILE HG13 1 6 GLU H 5.500 . 6.500 6.004 3.790 6.573 0.073 4 0 "[ . 1 . 2]" 1
19 1 3 ILE MG 1 7 SER H 3.500 . 4.500 3.520 2.295 4.567 0.067 15 0 "[ . 1 . 2]" 1
20 1 3 ILE MG 1 9 GLY QA 5.500 . 6.500 4.797 2.465 6.552 0.052 7 0 "[ . 1 . 2]" 1
21 1 3 ILE MG 1 21 GLY HA2 6.000 . 7.000 6.582 4.337 7.122 0.122 17 0 "[ . 1 . 2]" 1
22 1 3 ILE MG 1 21 GLY HA3 6.000 . 7.000 6.187 4.869 7.012 0.012 2 0 "[ . 1 . 2]" 1
23 1 5 GLY HA3 1 6 GLU H 4.500 . 5.500 2.446 2.148 3.484 . 0 0 "[ . 1 . 2]" 1
24 1 6 GLU H 1 6 GLU QB 3.500 . 4.500 2.596 2.310 2.987 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLU H 1 6 GLU HG2 4.500 . 5.500 3.509 2.022 4.885 . 0 0 "[ . 1 . 2]" 1
26 1 6 GLU H 1 6 GLU HG3 4.500 . 4.500 3.569 1.956 4.611 0.111 6 0 "[ . 1 . 2]" 1
27 1 6 GLU H 1 7 SER H 4.500 . 5.500 2.061 1.780 2.577 0.020 17 0 "[ . 1 . 2]" 1
28 1 6 GLU H 1 7 SER HA 3.500 . 4.500 4.569 4.345 4.770 0.270 14 0 "[ . 1 . 2]" 1
29 1 6 GLU H 1 23 GLY HA3 4.500 . 5.500 5.065 4.099 5.528 0.028 14 0 "[ . 1 . 2]" 1
30 1 6 GLU HA 1 7 SER H 2.500 . 3.300 3.303 3.103 3.537 0.237 10 0 "[ . 1 . 2]" 1
31 1 6 GLU HG2 1 7 SER H 5.500 . 6.500 4.381 3.068 5.301 . 0 0 "[ . 1 . 2]" 1
32 1 7 SER H 1 7 SER HB2 3.500 . 4.500 3.234 2.664 3.944 . 0 0 "[ . 1 . 2]" 1
33 1 7 SER QB 1 11 ALA MB 4.500 . 5.500 4.027 2.040 5.558 0.058 8 0 "[ . 1 . 2]" 1
34 1 8 PRO HA 1 9 GLY H 3.500 . 4.500 3.274 2.245 3.558 . 0 0 "[ . 1 . 2]" 1
35 1 8 PRO HA 1 9 GLY QA 5.500 . 6.500 4.228 3.912 4.542 . 0 0 "[ . 1 . 2]" 1
36 1 8 PRO HA 1 11 ALA MB 5.500 . 6.500 5.122 3.625 5.992 . 0 0 "[ . 1 . 2]" 1
37 1 8 PRO HB3 1 9 GLY H 4.500 . 5.500 3.858 2.347 4.340 . 0 0 "[ . 1 . 2]" 1
38 1 8 PRO HB3 1 11 ALA MB 4.500 . 5.500 4.903 3.349 5.571 0.071 5 0 "[ . 1 . 2]" 1
39 1 8 PRO HD2 1 9 GLY H 4.500 . 5.500 3.425 2.763 5.609 0.109 8 0 "[ . 1 . 2]" 1
40 1 8 PRO HG2 1 9 GLY H 4.500 . 5.500 3.731 2.431 5.469 . 0 0 "[ . 1 . 2]" 1
41 1 9 GLY QA 1 15 ASP HB2 5.500 . 6.500 6.505 6.189 6.638 0.138 20 0 "[ . 1 . 2]" 1
42 1 10 DAL HA 1 10 DAL HB1 3.500 . 4.500 2.847 2.377 3.025 . 0 0 "[ . 1 . 2]" 1
43 1 10 DAL HA 1 11 ALA H 4.500 . 5.500 2.968 2.444 3.570 . 0 0 "[ . 1 . 2]" 1
44 1 10 DAL HA 1 12 PRO HD2 3.500 . 4.500 4.522 4.205 4.630 0.130 16 0 "[ . 1 . 2]" 1
45 1 10 DAL HA 1 12 PRO HD3 3.500 . 4.500 3.215 2.755 4.129 . 0 0 "[ . 1 . 2]" 1
46 1 10 DAL HB1 1 11 ALA H 4.500 . 4.500 3.564 1.773 4.460 0.027 16 0 "[ . 1 . 2]" 1
47 1 10 DAL HB1 1 11 ALA MB 4.500 . 5.500 4.285 3.444 4.988 . 0 0 "[ . 1 . 2]" 1
48 1 11 ALA H 1 12 PRO HD2 4.500 . 5.500 3.431 2.689 4.179 . 0 0 "[ . 1 . 2]" 1
49 1 11 ALA H 1 12 PRO HD3 4.500 . 5.500 2.862 2.251 3.538 . 0 0 "[ . 1 . 2]" 1
50 1 11 ALA H 1 14 ASN HB3 3.500 . 4.500 4.591 4.499 4.750 0.250 20 0 "[ . 1 . 2]" 1
51 1 11 ALA HA 1 14 ASN HB2 4.500 . 5.500 3.987 3.283 5.216 . 0 0 "[ . 1 . 2]" 1
52 1 11 ALA MB 1 12 PRO HD2 3.500 . 4.500 3.831 3.668 4.128 . 0 0 "[ . 1 . 2]" 1
53 1 11 ALA MB 1 12 PRO HD3 3.500 . 4.500 4.085 3.801 4.275 . 0 0 "[ . 1 . 2]" 1
54 1 11 ALA MB 1 12 PRO HG2 4.500 . 5.500 5.423 5.115 5.752 0.252 5 0 "[ . 1 . 2]" 1
55 1 11 ALA MB 1 12 PRO HG3 5.500 . 6.500 5.670 5.349 5.774 . 0 0 "[ . 1 . 2]" 1
56 1 11 ALA MB 1 14 ASN HB2 4.500 . 5.500 3.550 2.865 5.481 . 0 0 "[ . 1 . 2]" 1
57 1 11 ALA MB 1 14 ASN HB3 4.500 . 5.500 2.208 1.766 4.110 0.034 19 0 "[ . 1 . 2]" 1
58 1 11 ALA MB 1 14 ASN HD21 4.500 . 5.500 3.261 1.770 4.812 0.030 8 0 "[ . 1 . 2]" 1
59 1 11 ALA MB 1 14 ASN HD22 4.500 . 5.500 4.083 2.749 5.534 0.034 2 0 "[ . 1 . 2]" 1
60 1 11 ALA MB 1 15 ASP HA 5.500 . 6.500 4.212 3.199 5.657 . 0 0 "[ . 1 . 2]" 1
61 1 11 ALA MB 1 15 ASP HB2 4.500 . 5.500 2.885 1.799 4.799 0.001 12 0 "[ . 1 . 2]" 1
62 1 12 PRO HA 1 14 ASN H 4.500 . 5.500 3.734 3.103 4.877 . 0 0 "[ . 1 . 2]" 1
63 1 14 ASN H 1 15 ASP H 3.500 . 4.500 2.203 1.811 4.277 . 0 0 "[ . 1 . 2]" 1
64 1 14 ASN H 1 18 CYS QB 4.500 . 5.500 3.340 2.672 4.258 . 0 0 "[ . 1 . 2]" 1
65 1 14 ASN HA 1 18 CYS QB 4.500 . 5.500 2.838 2.275 3.698 . 0 0 "[ . 1 . 2]" 1
66 1 14 ASN HA 1 20 LYS HB2 3.500 . 4.500 2.745 1.857 4.075 . 0 0 "[ . 1 . 2]" 1
67 1 14 ASN HA 1 20 LYS HB3 4.500 . 5.500 3.456 2.571 5.242 . 0 0 "[ . 1 . 2]" 1
68 1 14 ASN HA 1 20 LYS QD 4.500 . 5.500 3.672 1.828 5.536 0.036 2 0 "[ . 1 . 2]" 1
69 1 14 ASN HA 1 20 LYS HG2 4.500 . 5.500 4.766 3.407 5.608 0.108 20 0 "[ . 1 . 2]" 1
70 1 14 ASN HB2 1 15 ASP H 4.500 . 4.500 4.355 3.955 4.587 0.087 1 0 "[ . 1 . 2]" 1
71 1 15 ASP H 1 16 TYR H 4.500 . 5.500 3.743 1.991 4.498 . 0 0 "[ . 1 . 2]" 1
72 1 15 ASP H 1 18 CYS H 3.500 . 4.500 4.214 2.766 4.664 0.164 6 0 "[ . 1 . 2]" 1
73 1 15 ASP H 1 18 CYS QB 4.500 . 5.500 2.780 1.793 3.611 0.007 19 0 "[ . 1 . 2]" 1
74 1 15 ASP HA 1 16 TYR H 3.500 . 4.500 2.927 2.210 3.560 . 0 0 "[ . 1 . 2]" 1
75 1 15 ASP HA 1 20 LYS HB2 4.500 . 5.500 4.600 1.903 5.573 0.073 6 0 "[ . 1 . 2]" 1
76 1 15 ASP HA 1 21 GLY HA2 5.500 . 6.500 3.939 1.859 5.951 . 0 0 "[ . 1 . 2]" 1
77 1 15 ASP HA 1 21 GLY HA3 5.500 . 6.500 3.378 1.849 6.114 . 0 0 "[ . 1 . 2]" 1
78 1 15 ASP HA 1 26 GLY HA3 5.500 . 6.500 6.350 4.726 6.613 0.113 1 0 "[ . 1 . 2]" 1
79 1 15 ASP HB3 1 16 TYR H 3.500 . 4.500 2.736 1.755 4.541 0.045 9 0 "[ . 1 . 2]" 1
80 1 15 ASP HB3 1 16 TYR QD 4.500 . 5.500 4.676 2.390 5.597 0.097 17 0 "[ . 1 . 2]" 1
81 1 16 TYR H 1 16 TYR HB2 3.500 . 4.500 3.155 2.384 3.959 . 0 0 "[ . 1 . 2]" 1
82 1 16 TYR H 1 16 TYR QD 4.500 . 5.500 3.649 2.070 4.442 . 0 0 "[ . 1 . 2]" 1
83 1 16 TYR H 1 17 LYS H 4.500 . 5.500 3.822 2.255 4.616 . 0 0 "[ . 1 . 2]" 1
84 1 16 TYR H 1 26 GLY HA3 4.500 . 5.500 5.064 4.416 5.627 0.127 12 0 "[ . 1 . 2]" 1
85 1 16 TYR QD 1 17 LYS HB2 5.500 . 6.500 2.995 1.725 4.481 0.075 5 0 "[ . 1 . 2]" 1
86 1 16 TYR QD 1 17 LYS QD 4.500 . 5.500 3.344 2.328 4.338 . 0 0 "[ . 1 . 2]" 1
87 1 16 TYR QD 1 17 LYS HG2 3.500 . 4.500 4.325 3.333 4.604 0.104 5 0 "[ . 1 . 2]" 1
88 1 16 TYR QD 1 17 LYS HG3 4.500 . 5.500 2.960 2.069 4.148 . 0 0 "[ . 1 . 2]" 1
89 1 16 TYR QE 1 17 LYS QD 4.500 . 5.500 3.521 1.821 5.515 0.015 11 0 "[ . 1 . 2]" 1
90 1 16 TYR QE 1 17 LYS QE 4.500 . 5.500 3.556 1.766 5.528 0.034 14 0 "[ . 1 . 2]" 1
91 1 16 TYR QE 1 17 LYS HG2 5.500 . 6.500 5.103 3.999 6.321 . 0 0 "[ . 1 . 2]" 1
92 1 16 TYR QE 1 17 LYS HG3 4.500 . 5.500 3.874 2.644 5.068 . 0 0 "[ . 1 . 2]" 1
93 1 17 LYS H 1 18 CYS H 4.500 . 5.500 2.636 1.846 3.473 . 0 0 "[ . 1 . 2]" 1
94 1 17 LYS HA 1 17 LYS HG2 3.500 . 4.500 2.466 2.369 2.842 . 0 0 "[ . 1 . 2]" 1
95 1 17 LYS HA 1 17 LYS HG3 3.500 . 4.500 2.731 2.242 3.141 . 0 0 "[ . 1 . 2]" 1
96 1 17 LYS HA 1 18 CYS H 4.500 . 5.500 2.976 2.397 3.364 . 0 0 "[ . 1 . 2]" 1
97 1 17 LYS HB2 1 18 CYS H 4.500 . 5.500 4.077 3.368 4.633 . 0 0 "[ . 1 . 2]" 1
98 1 17 LYS HB3 1 18 CYS H 4.500 . 5.500 4.266 3.693 4.503 . 0 0 "[ . 1 . 2]" 1
99 1 17 LYS HG2 1 28 TYR QD 5.500 . 6.500 6.073 4.331 6.575 0.075 18 0 "[ . 1 . 2]" 1
100 1 17 LYS HG3 1 26 GLY HA2 4.500 . 5.500 4.657 3.252 5.556 0.056 1 0 "[ . 1 . 2]" 1
101 1 18 CYS H 1 18 CYS QB 3.500 . 4.500 2.718 2.216 3.230 . 0 0 "[ . 1 . 2]" 1
102 1 18 CYS QB 1 20 LYS HB2 3.500 . 4.500 3.291 2.355 4.494 . 0 0 "[ . 1 . 2]" 1
103 1 18 CYS QB 1 20 LYS HB3 5.500 . 6.500 4.415 2.966 5.939 . 0 0 "[ . 1 . 2]" 1
104 1 18 CYS QB 1 20 LYS QD 4.500 . 5.500 4.290 2.989 5.659 0.159 6 0 "[ . 1 . 2]" 1
105 1 18 CYS QB 1 20 LYS HG3 4.500 . 5.500 4.375 3.061 5.568 0.068 19 0 "[ . 1 . 2]" 1
106 1 18 CYS QB 1 28 TYR QD 4.500 . 5.500 5.188 3.522 5.646 0.146 17 0 "[ . 1 . 2]" 1
107 1 20 LYS H 1 21 GLY H 4.500 . 5.500 3.429 2.141 4.539 . 0 0 "[ . 1 . 2]" 1
108 1 20 LYS H 1 27 CYS HB2 5.500 . 6.500 5.236 2.163 6.420 . 0 0 "[ . 1 . 2]" 1
109 1 20 LYS H 1 28 TYR HA 4.500 . 5.500 5.316 3.370 5.675 0.175 19 0 "[ . 1 . 2]" 1
110 1 20 LYS HA 1 21 GLY H 2.500 . 3.300 2.780 2.151 3.520 0.220 9 0 "[ . 1 . 2]" 1
111 1 20 LYS HB2 1 21 GLY H 4.500 . 5.500 3.775 2.439 4.675 . 0 0 "[ . 1 . 2]" 1
112 1 20 LYS HB3 1 21 GLY H 3.500 . 4.500 3.512 1.746 4.405 0.054 19 0 "[ . 1 . 2]" 1
113 1 20 LYS HB3 1 21 GLY HA3 5.500 . 6.500 4.996 4.097 5.685 . 0 0 "[ . 1 . 2]" 1
114 1 21 GLY HA2 1 22 ARG H 3.500 . 4.500 2.458 2.149 3.553 . 0 0 "[ . 1 . 2]" 1
115 1 21 GLY HA3 1 22 ARG H 3.500 . 4.500 2.891 2.215 3.529 . 0 0 "[ . 1 . 2]" 1
116 1 22 ARG H 1 22 ARG HB2 3.500 . 4.500 2.662 2.365 3.171 . 0 0 "[ . 1 . 2]" 1
117 1 22 ARG H 1 22 ARG HB3 3.500 . 4.500 3.241 2.521 3.802 . 0 0 "[ . 1 . 2]" 1
118 1 22 ARG H 1 22 ARG HG2 4.500 . 5.500 4.183 3.507 4.816 . 0 0 "[ . 1 . 2]" 1
119 1 22 ARG H 1 22 ARG HG3 5.500 . 6.500 3.564 2.262 4.719 . 0 0 "[ . 1 . 2]" 1
120 1 22 ARG HA 1 23 GLY H 3.500 . 4.500 2.881 2.151 3.550 . 0 0 "[ . 1 . 2]" 1
121 1 22 ARG HB2 1 23 GLY H 3.500 . 4.500 3.702 2.602 4.603 0.103 9 0 "[ . 1 . 2]" 1
122 1 22 ARG HB3 1 22 ARG QD 3.500 . 4.500 2.604 2.393 3.292 . 0 0 "[ . 1 . 2]" 1
123 1 22 ARG HB3 1 23 GLY HA3 5.500 . 6.500 4.844 4.029 5.822 . 0 0 "[ . 1 . 2]" 1
124 1 22 ARG HG3 1 23 GLY H 4.500 . 5.500 4.282 2.728 4.948 . 0 0 "[ . 1 . 2]" 1
125 1 23 GLY HA2 1 24 PRO HD2 3.500 . 4.500 3.223 1.938 4.084 . 0 0 "[ . 1 . 2]" 1
126 1 23 GLY HA3 1 24 PRO HB2 5.500 . 6.500 5.485 4.908 6.332 . 0 0 "[ . 1 . 2]" 1
127 1 23 GLY HA3 1 24 PRO HD2 3.500 . 4.500 2.573 1.904 3.386 . 0 0 "[ . 1 . 2]" 1
128 1 23 GLY HA3 1 24 PRO HG2 5.500 . 6.500 4.663 4.136 5.355 . 0 0 "[ . 1 . 2]" 1
129 1 23 GLY HA3 1 24 PRO HG3 5.500 . 6.500 4.759 4.113 5.853 . 0 0 "[ . 1 . 2]" 1
130 1 24 PRO HA 1 24 PRO HD2 3.500 . 4.300 4.022 3.940 4.091 . 0 0 "[ . 1 . 2]" 1
131 1 24 PRO HA 1 25 GLY H 3.500 . 4.500 3.086 2.219 3.556 . 0 0 "[ . 1 . 2]" 1
132 1 24 PRO HD2 1 25 GLY H 4.500 . 5.500 3.763 2.733 5.606 0.106 13 0 "[ . 1 . 2]" 1
133 1 25 GLY H 1 26 GLY H 4.500 . 5.500 4.161 2.351 4.632 . 0 0 "[ . 1 . 2]" 1
134 1 26 GLY HA2 1 27 CYS H 3.500 . 4.500 2.683 2.169 3.566 . 0 0 "[ . 1 . 2]" 1
135 1 26 GLY HA3 1 27 CYS H 4.500 . 4.500 3.041 2.164 3.574 . 0 0 "[ . 1 . 2]" 1
136 1 27 CYS H 1 27 CYS HB2 3.500 . 4.500 2.915 2.090 3.900 . 0 0 "[ . 1 . 2]" 1
137 1 27 CYS H 1 28 TYR H 3.500 . 4.500 3.978 2.575 4.572 0.072 7 0 "[ . 1 . 2]" 1
138 1 27 CYS HA 1 28 TYR H 4.500 . 5.500 2.633 2.139 3.570 . 0 0 "[ . 1 . 2]" 1
139 1 27 CYS HB2 1 28 TYR H 4.500 . 5.500 3.869 2.709 4.535 . 0 0 "[ . 1 . 2]" 1
140 1 27 CYS HB2 1 28 TYR QD 4.500 . 5.500 4.618 3.319 5.449 . 0 0 "[ . 1 . 2]" 1
141 1 27 CYS HB2 1 28 TYR QE 5.500 . 6.500 5.459 3.922 6.527 0.027 12 0 "[ . 1 . 2]" 1
142 1 27 CYS HB3 1 28 TYR H 4.500 . 5.500 3.405 1.851 4.320 . 0 0 "[ . 1 . 2]" 1
143 1 27 CYS HB3 1 28 TYR QD 4.500 . 5.500 4.074 1.917 5.252 . 0 0 "[ . 1 . 2]" 1
144 1 27 CYS HB3 1 28 TYR QE 5.500 . 6.500 5.112 2.680 6.514 0.014 20 0 "[ . 1 . 2]" 1
145 1 28 TYR H 1 28 TYR QD 4.500 . 5.500 2.770 1.778 3.558 0.022 17 0 "[ . 1 . 2]" 1
146 1 28 TYR HA 1 28 TYR QE 4.500 . 5.500 4.935 4.141 5.595 0.095 11 0 "[ . 1 . 2]" 1
147 1 28 TYR HB3 1 28 TYR QE 3.500 . 4.500 4.465 4.411 4.538 0.038 18 0 "[ . 1 . 2]" 1
stop_
save_
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