NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655421 |
6y1q   |
34491 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6y1q
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 120
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 56.696
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0067
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0168
_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 PRO 0.037 0.032 13 0 "[ . 1 . 2]"
1 2 CYS 0.122 0.032 13 0 "[ . 1 . 2]"
1 3 LYS 0.263 0.015 12 0 "[ . 1 . 2]"
1 4 ASN 0.070 0.009 8 0 "[ . 1 . 2]"
1 6 PHE 0.181 0.015 12 0 "[ . 1 . 2]"
1 7 DTR 0.707 0.029 7 0 "[ . 1 . 2]"
1 8 LYS 0.707 0.029 7 0 "[ . 1 . 2]"
1 9 THR 0.160 0.014 17 0 "[ . 1 . 2]"
1 10 PHE 1.502 0.069 12 0 "[ . 1 . 2]"
1 11 THR 1.353 0.069 12 0 "[ . 1 . 2]"
1 12 SER 0.283 0.020 18 0 "[ . 1 . 2]"
1 13 CYS 0.285 0.020 18 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 6 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 PRO HA 1 2 CYS H 6.412 2.633 10.190 3.300 2.601 3.417 0.032 13 0 "[ . 1 . 2]" 1
2 1 1 PRO HB2 1 2 CYS H 6.108 2.563 9.652 3.795 2.558 4.059 0.005 13 0 "[ . 1 . 2]" 1
3 1 1 PRO HB3 1 2 CYS H 6.318 2.612 10.023 4.395 3.311 4.580 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 LYS H 4.415 2.173 6.657 2.169 2.163 2.181 0.010 6 0 "[ . 1 . 2]" 1
5 1 2 CYS HB2 1 3 LYS H 5.702 2.470 8.935 4.256 4.064 4.409 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HB2 1 13 CYS H 4.694 2.237 7.150 6.670 4.731 7.151 0.001 5 0 "[ . 1 . 2]" 1
7 1 2 CYS HB3 1 3 LYS H 5.158 2.344 7.972 3.545 3.371 4.332 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HB3 1 13 CYS H 4.272 2.140 6.404 5.396 4.847 5.999 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS HA 1 4 ASN H 3.978 2.072 5.884 2.150 2.109 2.187 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS HB2 1 4 ASN H 4.323 2.152 6.495 4.289 3.597 4.544 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS HB2 1 6 PHE QD 6.418 2.635 10.200 9.863 7.980 10.199 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HB2 1 6 PHE QE 6.367 2.623 10.110 9.820 7.599 10.125 0.015 12 0 "[ . 1 . 2]" 1
13 1 3 LYS HB2 1 10 PHE QD 6.623 2.682 10.564 6.951 5.133 8.102 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HB2 1 10 PHE QE 6.925 2.752 11.099 6.616 5.023 7.941 . 0 0 "[ . 1 . 2]" 1
15 1 3 LYS HB2 1 10 PHE HZ 6.412 2.633 10.190 8.679 6.887 9.930 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS HB2 1 12 SER HB2 6.307 2.609 10.005 6.348 4.886 7.154 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HB3 1 4 ASN H 5.722 2.474 8.971 4.249 3.861 4.363 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS HB3 1 6 PHE QD 6.520 2.658 10.382 8.955 8.597 9.560 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS HB3 1 6 PHE QE 6.566 2.669 10.463 8.805 8.512 9.144 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS HB3 1 6 PHE HZ 6.316 2.611 10.021 9.980 9.761 10.036 0.015 6 0 "[ . 1 . 2]" 1
21 1 3 LYS HB3 1 10 PHE QD 6.793 2.721 10.864 5.743 5.046 6.753 . 0 0 "[ . 1 . 2]" 1
22 1 3 LYS HB3 1 10 PHE QE 6.648 2.688 10.608 5.254 3.968 6.609 . 0 0 "[ . 1 . 2]" 1
23 1 3 LYS HB3 1 10 PHE HZ 6.354 2.620 10.088 7.263 6.002 8.631 . 0 0 "[ . 1 . 2]" 1
24 1 3 LYS HD2 1 4 ASN H 5.443 2.410 8.476 3.950 2.410 6.890 0.000 18 0 "[ . 1 . 2]" 1
25 1 3 LYS HG2 1 4 ASN H 5.459 2.414 8.505 4.757 3.914 5.226 . 0 0 "[ . 1 . 2]" 1
26 1 3 LYS HG2 1 10 PHE QE 6.545 2.664 10.426 6.385 4.036 7.828 . 0 0 "[ . 1 . 2]" 1
27 1 3 LYS HG2 1 10 PHE HZ 6.298 2.607 9.989 8.181 5.893 9.485 . 0 0 "[ . 1 . 2]" 1
28 1 3 LYS HG2 1 12 SER HB2 6.134 2.569 9.698 6.773 4.064 8.190 . 0 0 "[ . 1 . 2]" 1
29 1 3 LYS HG3 1 4 ASN H 5.309 2.379 8.239 3.526 2.860 5.660 . 0 0 "[ . 1 . 2]" 1
30 1 3 LYS HG3 1 6 PHE QE 6.181 2.580 9.781 7.844 7.181 8.623 . 0 0 "[ . 1 . 2]" 1
31 1 3 LYS HG3 1 6 PHE HZ 5.900 2.515 9.284 8.841 8.216 9.294 0.009 4 0 "[ . 1 . 2]" 1
32 1 3 LYS HG3 1 10 PHE QD 6.296 2.607 9.986 5.785 4.201 6.899 . 0 0 "[ . 1 . 2]" 1
33 1 3 LYS HG3 1 10 PHE QE 6.309 2.610 10.008 5.862 3.677 7.322 . 0 0 "[ . 1 . 2]" 1
34 1 3 LYS HG3 1 10 PHE HZ 6.103 2.562 9.643 7.797 5.729 9.059 . 0 0 "[ . 1 . 2]" 1
35 1 3 LYS HG3 1 12 SER HB2 6.514 2.657 10.371 6.503 3.901 7.969 . 0 0 "[ . 1 . 2]" 1
36 1 4 ASN H 1 10 PHE QD 6.184 2.631 9.787 5.809 5.094 6.800 . 0 0 "[ . 1 . 2]" 1
37 1 4 ASN H 1 11 THR MG 6.312 2.610 10.013 6.404 5.492 7.690 . 0 0 "[ . 1 . 2]" 1
38 1 4 ASN H 1 12 SER QB 6.229 2.591 9.867 6.608 5.571 7.695 . 0 0 "[ . 1 . 2]" 1
39 1 4 ASN HA 1 10 PHE QE 6.459 2.644 10.274 4.899 4.175 5.663 . 0 0 "[ . 1 . 2]" 1
40 1 4 ASN HB2 1 6 PHE QD 6.453 2.643 10.262 6.847 5.785 7.044 . 0 0 "[ . 1 . 2]" 1
41 1 4 ASN HB2 1 6 PHE QE 6.557 2.667 10.447 8.184 7.387 8.425 . 0 0 "[ . 1 . 2]" 1
42 1 4 ASN HB2 1 6 PHE HZ 6.457 2.644 10.270 9.919 9.244 10.225 . 0 0 "[ . 1 . 2]" 1
43 1 4 ASN HB2 1 10 PHE QD 6.112 2.564 9.660 5.886 5.295 6.400 . 0 0 "[ . 1 . 2]" 1
44 1 4 ASN HB2 1 10 PHE QE 6.547 2.665 10.429 7.660 6.995 8.125 . 0 0 "[ . 1 . 2]" 1
45 1 4 ASN HB2 1 10 PHE HZ 6.478 2.649 10.308 9.996 9.408 10.316 0.009 4 0 "[ . 1 . 2]" 1
46 1 4 ASN HB2 1 11 THR H 6.478 2.649 10.307 7.628 5.463 8.278 . 0 0 "[ . 1 . 2]" 1
47 1 4 ASN HD21 1 10 PHE H 5.672 2.463 8.881 5.151 3.586 7.759 . 0 0 "[ . 1 . 2]" 1
48 1 4 ASN HD21 1 11 THR MG 5.905 2.517 9.294 4.061 3.158 6.652 . 0 0 "[ . 1 . 2]" 1
49 1 4 ASN HD21 1 12 SER HA 6.282 2.604 9.961 7.136 6.368 8.430 . 0 0 "[ . 1 . 2]" 1
50 1 4 ASN HD21 1 13 CYS H 5.717 2.473 8.961 7.979 7.415 8.963 0.001 9 0 "[ . 1 . 2]" 1
51 1 4 ASN HD22 1 11 THR MG 6.578 2.672 10.484 3.148 2.663 5.742 0.009 8 0 "[ . 1 . 2]" 1
52 1 4 ASN HD22 1 12 SER HA 6.622 2.682 10.562 6.665 5.948 8.839 . 0 0 "[ . 1 . 2]" 1
53 1 4 ASN HD22 1 12 SER QB 6.717 2.704 10.730 6.313 5.421 8.749 . 0 0 "[ . 1 . 2]" 1
54 1 4 ASN HD22 1 13 CYS H 6.011 2.541 9.481 7.174 6.569 9.129 . 0 0 "[ . 1 . 2]" 1
55 1 6 PHE HA 1 7 DTR HD1 6.472 2.647 10.297 7.237 6.455 7.973 . 0 0 "[ . 1 . 2]" 1
56 1 6 PHE QD 1 7 DTR HA 6.713 2.703 10.723 5.828 5.508 5.963 . 0 0 "[ . 1 . 2]" 1
57 1 6 PHE QD 1 9 THR HB 6.129 2.568 9.690 3.436 2.566 5.110 0.002 13 0 "[ . 1 . 2]" 1
58 1 6 PHE QD 1 12 SER HA 6.728 2.706 10.750 9.811 8.889 10.309 . 0 0 "[ . 1 . 2]" 1
59 1 6 PHE QE 1 7 DTR HA 6.758 2.713 10.803 7.884 7.569 8.030 . 0 0 "[ . 1 . 2]" 1
60 1 6 PHE QE 1 8 LYS HA 6.257 2.598 9.916 9.066 8.161 9.659 . 0 0 "[ . 1 . 2]" 1
61 1 6 PHE QE 1 9 THR MG 6.424 2.636 10.212 5.518 4.592 7.015 . 0 0 "[ . 1 . 2]" 1
62 1 6 PHE HZ 1 9 THR MG 6.518 2.658 10.377 7.229 6.329 8.704 . 0 0 "[ . 1 . 2]" 1
63 1 7 DTR HA 1 8 LYS H 4.867 2.277 7.458 2.253 2.248 2.260 0.029 7 0 "[ . 1 . 2]" 1
64 1 7 DTR HA 1 9 THR H 5.019 2.312 7.726 3.553 3.360 3.706 . 0 0 "[ . 1 . 2]" 1
65 1 7 DTR HB2 1 8 LYS H 4.911 2.287 7.535 4.315 4.169 4.526 . 0 0 "[ . 1 . 2]" 1
66 1 7 DTR HD1 1 8 LYS H 6.114 2.565 9.663 4.500 3.226 5.474 . 0 0 "[ . 1 . 2]" 1
67 1 7 DTR HD1 1 8 LYS HA 6.029 2.545 9.513 5.069 3.681 6.274 . 0 0 "[ . 1 . 2]" 1
68 1 7 DTR HD1 1 8 LYS HB2 6.198 2.584 9.811 5.732 4.116 7.102 . 0 0 "[ . 1 . 2]" 1
69 1 7 DTR HD1 1 8 LYS HB3 6.109 2.564 9.654 5.954 4.119 7.257 . 0 0 "[ . 1 . 2]" 1
70 1 7 DTR HD1 1 8 LYS HD2 6.151 2.573 9.729 6.111 4.318 8.197 . 0 0 "[ . 1 . 2]" 1
71 1 7 DTR HD1 1 8 LYS HG2 6.392 2.629 10.155 5.682 3.508 7.466 . 0 0 "[ . 1 . 2]" 1
72 1 7 DTR HD1 1 8 LYS HG3 6.750 2.712 10.788 5.869 3.777 7.599 . 0 0 "[ . 1 . 2]" 1
73 1 7 DTR HE1 1 8 LYS H 5.730 2.476 8.985 5.259 4.338 5.992 . 0 0 "[ . 1 . 2]" 1
74 1 7 DTR HE1 1 8 LYS HA 6.257 2.598 9.916 5.484 4.535 6.408 . 0 0 "[ . 1 . 2]" 1
75 1 7 DTR HE1 1 8 LYS HB2 6.392 2.629 10.155 5.470 3.590 6.887 . 0 0 "[ . 1 . 2]" 1
76 1 7 DTR HE1 1 8 LYS HB3 6.307 2.609 9.860 5.551 3.839 6.784 . 0 0 "[ . 1 . 2]" 1
77 1 7 DTR HE1 1 8 LYS HD2 6.236 2.593 7.751 5.350 3.615 7.457 . 0 0 "[ . 1 . 2]" 1
78 1 7 DTR HE1 1 8 LYS HE2 6.297 2.607 9.987 3.995 2.909 5.911 . 0 0 "[ . 1 . 2]" 1
79 1 7 DTR HE1 1 8 LYS HE3 6.549 2.665 10.433 3.953 2.650 6.546 0.015 8 0 "[ . 1 . 2]" 1
80 1 7 DTR HE1 1 8 LYS HG2 6.130 2.568 9.361 5.115 2.875 6.789 . 0 0 "[ . 1 . 2]" 1
81 1 7 DTR HE1 1 8 LYS HG3 6.382 2.636 10.137 5.385 2.846 7.131 . 0 0 "[ . 1 . 2]" 1
82 1 7 DTR HH2 1 8 LYS HE2 6.453 2.643 10.262 4.827 3.474 6.505 . 0 0 "[ . 1 . 2]" 1
83 1 7 DTR HH2 1 8 LYS HE3 6.343 2.618 10.068 4.853 3.071 6.246 . 0 0 "[ . 1 . 2]" 1
84 1 7 DTR HH2 1 8 LYS HG2 6.242 2.594 9.891 5.393 3.458 8.045 . 0 0 "[ . 1 . 2]" 1
85 1 7 DTR HZ2 1 8 LYS HB2 5.187 2.351 8.022 5.658 4.137 6.873 . 0 0 "[ . 1 . 2]" 1
86 1 7 DTR HZ2 1 8 LYS HB3 3.957 2.067 5.847 5.466 4.166 5.872 0.025 15 0 "[ . 1 . 2]" 1
87 1 7 DTR HZ2 1 8 LYS HE2 3.296 . 4.678 3.728 1.911 4.696 0.019 8 0 "[ . 1 . 2]" 1
88 1 7 DTR HZ2 1 8 LYS HE3 3.250 . 4.596 3.801 3.025 4.603 0.006 9 0 "[ . 1 . 2]" 1
89 1 7 DTR HZ2 1 8 LYS HG2 4.520 2.197 6.844 4.964 3.081 6.853 0.010 4 0 "[ . 1 . 2]" 1
90 1 7 DTR HZ2 1 8 LYS HG3 4.632 2.223 7.041 5.489 3.242 7.048 0.007 20 0 "[ . 1 . 2]" 1
91 1 8 LYS H 1 9 THR H 4.806 2.263 7.350 2.370 2.296 2.443 . 0 0 "[ . 1 . 2]" 1
92 1 8 LYS HA 1 9 THR H 4.741 2.248 7.233 3.270 3.226 3.336 . 0 0 "[ . 1 . 2]" 1
93 1 8 LYS HB2 1 9 THR H 6.187 2.582 9.792 3.933 3.391 4.349 . 0 0 "[ . 1 . 2]" 1
94 1 8 LYS HB3 1 9 THR H 5.467 2.415 8.518 4.110 3.421 4.405 . 0 0 "[ . 1 . 2]" 1
95 1 8 LYS HD2 1 9 THR H 5.608 2.448 8.767 5.503 3.254 6.800 . 0 0 "[ . 1 . 2]" 1
96 1 8 LYS HG2 1 9 THR H 6.435 2.639 10.232 4.584 3.054 5.593 . 0 0 "[ . 1 . 2]" 1
97 1 8 LYS HG3 1 9 THR H 6.525 2.660 10.391 4.565 3.373 5.760 . 0 0 "[ . 1 . 2]" 1
98 1 9 THR H 1 10 PHE H 5.701 2.469 8.932 2.461 2.455 2.468 0.014 17 0 "[ . 1 . 2]" 1
99 1 9 THR HA 1 10 PHE H 5.549 2.434 8.663 3.499 3.436 3.551 . 0 0 "[ . 1 . 2]" 1
100 1 9 THR HA 1 10 PHE QD 6.289 2.605 9.973 6.407 6.289 6.526 . 0 0 "[ . 1 . 2]" 1
101 1 9 THR HA 1 10 PHE QE 6.449 2.642 10.256 8.399 8.249 8.518 . 0 0 "[ . 1 . 2]" 1
102 1 9 THR HB 1 10 PHE H 5.753 2.481 9.024 3.080 2.596 3.955 . 0 0 "[ . 1 . 2]" 1
103 1 9 THR MG 1 10 PHE H 6.208 2.586 9.829 4.002 3.688 4.226 . 0 0 "[ . 1 . 2]" 1
104 1 9 THR MG 1 10 PHE QD 6.750 2.712 10.788 5.230 4.621 6.386 . 0 0 "[ . 1 . 2]" 1
105 1 9 THR MG 1 10 PHE QE 6.799 2.723 10.875 7.017 6.311 8.130 . 0 0 "[ . 1 . 2]" 1
106 1 9 THR MG 1 10 PHE HZ 6.446 2.641 10.251 8.854 7.956 10.013 . 0 0 "[ . 1 . 2]" 1
107 1 10 PHE HA 1 11 THR H 5.879 2.511 9.247 2.445 2.442 2.452 0.069 12 0 "[ . 1 . 2]" 1
108 1 10 PHE HB2 1 11 THR H 6.358 2.621 10.095 4.667 4.560 4.751 . 0 0 "[ . 1 . 2]" 1
109 1 10 PHE QD 1 11 THR MG 6.775 2.717 10.832 5.052 4.417 5.344 . 0 0 "[ . 1 . 2]" 1
110 1 10 PHE QD 1 12 SER HA 6.377 2.625 10.128 5.238 4.342 5.835 . 0 0 "[ . 1 . 2]" 1
111 1 10 PHE QE 1 12 SER HA 6.522 2.659 10.386 4.622 3.609 5.193 . 0 0 "[ . 1 . 2]" 1
112 1 10 PHE QE 1 13 CYS H 6.334 2.616 10.053 6.401 5.724 6.991 . 0 0 "[ . 1 . 2]" 1
113 1 10 PHE HZ 1 12 SER HA 6.361 2.622 10.100 6.039 5.720 6.675 . 0 0 "[ . 1 . 2]" 1
114 1 11 THR HA 1 12 SER H 3.328 . 4.734 2.154 2.124 2.188 . 0 0 "[ . 1 . 2]" 1
115 1 11 THR HB 1 12 SER H 4.351 2.158 6.544 4.264 3.642 4.445 . 0 0 "[ . 1 . 2]" 1
116 1 11 THR MG 1 12 SER HB2 4.816 2.265 7.367 5.408 4.873 6.223 . 0 0 "[ . 1 . 2]" 1
117 1 11 THR MG 1 13 CYS H 6.878 2.741 11.014 4.266 3.445 6.454 . 0 0 "[ . 1 . 2]" 1
118 1 12 SER HA 1 13 CYS H 4.571 2.209 6.934 2.195 2.189 2.202 0.020 18 0 "[ . 1 . 2]" 1
119 1 12 SER QB 1 13 CYS H 5.972 2.532 9.412 3.522 3.171 3.956 . 0 0 "[ . 1 . 2]" 1
120 1 13 CYS HA 1 14 LYS H 4.176 2.117 6.234 2.140 2.117 2.169 0.000 6 0 "[ . 1 . 2]" 1
stop_
save_
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