NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
492568 |
2kbu   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kbu
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 129
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.324
_Distance_constraint_stats_list.Viol_max 0.022
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0216
_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 4 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 6 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 10 MET 0.000 0.000 . 0 "[ . 1 .]"
1 11 SER 0.000 0.000 . 0 "[ . 1 .]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 14 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 15 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 17 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 19 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 20 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 21 THR 0.000 0.000 . 0 "[ . 1 .]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 24 SER 0.000 0.000 . 0 "[ . 1 .]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 26 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 29 PRO 0.022 0.022 8 0 "[ . 1 .]"
1 30 SER 0.022 0.022 8 0 "[ . 1 .]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 .]"
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 4 PRO HA 1 5 GLY H 2.700 . 3.200 2.465 2.235 2.746 . 0 0 "[ . 1 .]" 1
2 1 4 PRO QB 1 5 GLY H 3.500 . 4.000 2.440 1.962 2.830 . 0 0 "[ . 1 .]" 1
3 1 5 GLY QA 1 6 TRP H 5.000 . 5.500 2.655 2.225 2.996 . 0 0 "[ . 1 .]" 1
4 1 5 GLY QA 1 19 HIS H 5.000 . 5.500 3.815 3.526 3.978 . 0 0 "[ . 1 .]" 1
5 1 6 TRP HA 1 7 GLU H 2.700 . 3.200 2.250 2.128 2.378 . 0 0 "[ . 1 .]" 1
6 1 6 TRP HA 1 19 HIS H 3.500 . 4.000 2.636 2.018 3.176 . 0 0 "[ . 1 .]" 1
7 1 6 TRP QB 1 6 TRP HE3 2.700 . 3.200 2.467 2.423 2.549 . 0 0 "[ . 1 .]" 1
8 1 6 TRP QB 1 7 GLU H 2.700 . 3.200 2.450 2.278 2.668 . 0 0 "[ . 1 .]" 1
9 1 6 TRP HE3 1 17 PHE HA 5.500 . 6.000 3.571 2.623 5.713 . 0 0 "[ . 1 .]" 1
10 1 6 TRP HE3 1 18 ASN HB2 5.000 . 5.500 3.932 3.120 4.707 . 0 0 "[ . 1 .]" 1
11 1 6 TRP HH2 1 18 ASN HB2 5.000 . 5.500 4.164 3.059 5.017 . 0 0 "[ . 1 .]" 1
12 1 6 TRP HZ2 1 18 ASN HB2 5.000 . 5.500 4.560 3.761 5.078 . 0 0 "[ . 1 .]" 1
13 1 6 TRP HZ2 1 25 GLN QG 6.170 . 6.670 4.293 2.478 4.964 . 0 0 "[ . 1 .]" 1
14 1 6 TRP HZ2 1 29 PRO HA 5.000 . 5.500 4.396 2.226 5.291 . 0 0 "[ . 1 .]" 1
15 1 6 TRP HZ2 1 29 PRO QB 5.000 . 5.500 3.239 2.244 4.032 . 0 0 "[ . 1 .]" 1
16 1 6 TRP HZ2 1 29 PRO QD 3.500 . 4.000 3.150 2.712 3.351 . 0 0 "[ . 1 .]" 1
17 1 6 TRP HZ2 1 29 PRO QG 5.000 . 5.500 3.466 2.090 4.460 . 0 0 "[ . 1 .]" 1
18 1 6 TRP HZ3 1 18 ASN HB2 5.000 . 5.500 3.808 2.501 4.852 . 0 0 "[ . 1 .]" 1
19 1 7 GLU H 1 7 GLU QB 2.700 . 3.200 2.527 2.468 2.591 . 0 0 "[ . 1 .]" 1
20 1 7 GLU H 1 17 PHE H 3.500 . 4.000 2.989 2.758 3.228 . 0 0 "[ . 1 .]" 1
21 1 7 GLU H 1 18 ASN HA 5.000 . 5.500 3.591 3.184 3.914 . 0 0 "[ . 1 .]" 1
22 1 7 GLU HA 1 8 LYS H 3.500 . 4.000 2.340 2.201 2.479 . 0 0 "[ . 1 .]" 1
23 1 7 GLU QB 1 8 LYS H . . 4.000 2.858 2.536 3.234 . 0 0 "[ . 1 .]" 1
24 1 7 GLU QB 1 17 PHE H 5.610 . 6.110 3.785 3.455 4.287 . 0 0 "[ . 1 .]" 1
25 1 7 GLU QB 1 17 PHE QE 3.400 . 3.900 2.523 2.022 2.751 . 0 0 "[ . 1 .]" 1
26 1 7 GLU QG 1 8 LYS H 5.610 . 6.110 3.574 2.482 4.348 . 0 0 "[ . 1 .]" 1
27 1 7 GLU QG 1 17 PHE QE 4.410 . 4.910 3.352 2.733 3.603 . 0 0 "[ . 1 .]" 1
28 1 8 LYS H 1 8 LYS QG 2.700 . 3.200 2.268 2.029 2.522 . 0 0 "[ . 1 .]" 1
29 1 8 LYS HA 1 9 ARG H 2.700 . 3.200 2.187 2.128 2.267 . 0 0 "[ . 1 .]" 1
30 1 8 LYS HA 1 17 PHE H 5.000 . 5.500 3.431 2.635 3.918 . 0 0 "[ . 1 .]" 1
31 1 8 LYS QB 1 16 TYR QE 4.410 . 4.910 3.042 2.167 3.554 . 0 0 "[ . 1 .]" 1
32 1 8 LYS HB2 1 9 ARG H 5.000 . 5.500 3.301 2.504 4.136 . 0 0 "[ . 1 .]" 1
33 1 8 LYS HB3 1 9 ARG H 5.500 . 6.000 3.571 2.778 4.178 . 0 0 "[ . 1 .]" 1
34 1 8 LYS QG 1 9 ARG H 5.610 . 6.110 4.489 3.927 4.737 . 0 0 "[ . 1 .]" 1
35 1 8 LYS QG 1 16 TYR QE 4.410 . 4.910 3.327 2.564 3.578 . 0 0 "[ . 1 .]" 1
36 1 9 ARG H 1 9 ARG QB 3.500 . 4.000 2.603 2.544 2.690 . 0 0 "[ . 1 .]" 1
37 1 9 ARG H 1 9 ARG QG 3.930 . 4.430 3.145 3.002 3.288 . 0 0 "[ . 1 .]" 1
38 1 9 ARG H 1 14 VAL QG 6.740 . 7.240 3.187 2.955 3.683 . 0 0 "[ . 1 .]" 1
39 1 9 ARG H 1 16 TYR HA 5.000 . 5.500 3.310 2.907 3.521 . 0 0 "[ . 1 .]" 1
40 1 9 ARG HA 1 10 MET H 2.700 . 3.200 2.409 2.307 2.500 . 0 0 "[ . 1 .]" 1
41 1 9 ARG QB 1 10 MET H 2.700 . 3.200 2.407 2.321 2.470 . 0 0 "[ . 1 .]" 1
42 1 9 ARG QB 1 15 TYR QD 3.930 . 4.430 3.107 2.807 3.155 . 0 0 "[ . 1 .]" 1
43 1 9 ARG QG 1 10 MET H 5.610 . 6.110 4.248 3.796 4.411 . 0 0 "[ . 1 .]" 1
44 1 9 ARG QG 1 17 PHE QE 6.300 . 6.800 4.491 3.536 5.062 . 0 0 "[ . 1 .]" 1
45 1 10 MET H 1 10 MET QB 2.700 . 3.200 2.473 2.429 2.569 . 0 0 "[ . 1 .]" 1
46 1 10 MET HA 1 11 SER H 2.700 . 3.200 2.186 2.075 2.261 . 0 0 "[ . 1 .]" 1
47 1 10 MET HA 1 15 TYR H 5.000 . 5.500 3.351 3.016 3.843 . 0 0 "[ . 1 .]" 1
48 1 10 MET QB 1 11 SER H . . 4.000 2.918 2.674 3.221 . 0 0 "[ . 1 .]" 1
49 1 11 SER H 1 13 ARG H 5.000 . 5.500 3.503 3.305 3.684 . 0 0 "[ . 1 .]" 1
50 1 11 SER H 1 13 ARG QB 6.730 . 7.230 3.920 3.270 4.782 . 0 0 "[ . 1 .]" 1
51 1 11 SER QB 1 15 TYR QD . . 3.530 2.335 2.165 2.462 . 0 0 "[ . 1 .]" 1
52 1 13 ARG H 1 13 ARG QB 2.700 . 3.200 2.438 2.307 2.607 . 0 0 "[ . 1 .]" 1
53 1 13 ARG HA 1 14 VAL H 2.700 . 3.200 2.275 2.133 2.543 . 0 0 "[ . 1 .]" 1
54 1 13 ARG QB 1 14 VAL H 5.000 . 5.500 2.967 2.220 3.852 . 0 0 "[ . 1 .]" 1
55 1 13 ARG QB 1 26 PHE QD 5.610 . 6.110 3.807 2.829 4.490 . 0 0 "[ . 1 .]" 1
56 1 13 ARG QB 1 26 PHE QE 5.610 . 6.110 2.813 2.229 3.857 . 0 0 "[ . 1 .]" 1
57 1 13 ARG QG 1 14 VAL H 3.930 . 4.430 2.966 1.953 3.613 . 0 0 "[ . 1 .]" 1
58 1 13 ARG QG 1 26 PHE QD 6.300 . 6.800 3.644 2.354 5.036 . 0 0 "[ . 1 .]" 1
59 1 13 ARG QG 1 26 PHE QE 6.300 . 6.800 3.434 2.220 5.028 . 0 0 "[ . 1 .]" 1
60 1 14 VAL H 1 14 VAL HB 3.500 . 4.000 2.830 2.525 3.239 . 0 0 "[ . 1 .]" 1
61 1 14 VAL H 1 14 VAL QG 3.240 . 3.740 2.262 2.052 2.478 . 0 0 "[ . 1 .]" 1
62 1 14 VAL HA 1 15 TYR H 2.700 . 3.200 2.277 2.157 2.362 . 0 0 "[ . 1 .]" 1
63 1 14 VAL QG 1 15 TYR H . . 3.740 2.364 2.268 2.458 . 0 0 "[ . 1 .]" 1
64 1 15 TYR H 1 15 TYR QB 3.500 . 4.000 3.074 2.967 3.143 . 0 0 "[ . 1 .]" 1
65 1 15 TYR HA 1 16 TYR H 3.500 . 4.000 2.471 2.355 2.568 . 0 0 "[ . 1 .]" 1
66 1 15 TYR QB 1 16 TYR H . . 3.200 2.418 2.336 2.525 . 0 0 "[ . 1 .]" 1
67 1 15 TYR QB 1 26 PHE QD 3.930 . 4.430 2.768 2.336 3.123 . 0 0 "[ . 1 .]" 1
68 1 15 TYR QB 1 26 PHE QE 3.930 . 4.430 2.920 2.480 3.140 . 0 0 "[ . 1 .]" 1
69 1 15 TYR QD 1 16 TYR QB 6.300 . 6.800 4.371 4.152 4.643 . 0 0 "[ . 1 .]" 1
70 1 15 TYR QD 1 24 SER QB 4.410 . 4.910 2.857 2.344 3.458 . 0 0 "[ . 1 .]" 1
71 1 16 TYR H 1 25 GLN H 3.500 . 4.000 3.177 2.876 3.386 . 0 0 "[ . 1 .]" 1
72 1 16 TYR H 1 25 GLN QG 5.610 . 6.110 4.080 3.634 5.126 . 0 0 "[ . 1 .]" 1
73 1 16 TYR HA 1 17 PHE H 2.700 . 3.200 2.185 2.120 2.242 . 0 0 "[ . 1 .]" 1
74 1 16 TYR QB 1 17 PHE H 3.930 . 4.430 3.322 2.842 3.673 . 0 0 "[ . 1 .]" 1
75 1 16 TYR QE 1 28 ARG HA 5.610 . 6.110 3.928 3.007 5.009 . 0 0 "[ . 1 .]" 1
76 1 16 TYR QE 1 28 ARG QB 4.410 . 4.910 3.110 2.539 3.517 . 0 0 "[ . 1 .]" 1
77 1 16 TYR QE 1 29 PRO QB 6.930 . 7.430 5.277 4.634 5.595 . 0 0 "[ . 1 .]" 1
78 1 17 PHE H 1 17 PHE QB 2.700 . 3.200 2.514 2.456 2.589 . 0 0 "[ . 1 .]" 1
79 1 17 PHE HA 1 18 ASN H 2.700 . 3.200 2.172 2.107 2.248 . 0 0 "[ . 1 .]" 1
80 1 17 PHE QB 1 18 ASN H 3.500 . 4.000 3.221 3.004 3.298 . 0 0 "[ . 1 .]" 1
81 1 17 PHE QE 1 19 HIS QB 3.930 . 4.430 3.015 2.510 3.165 . 0 0 "[ . 1 .]" 1
82 1 17 PHE HZ 1 19 HIS HA 2.700 . 3.200 2.608 2.292 2.779 . 0 0 "[ . 1 .]" 1
83 1 17 PHE HZ 1 22 ASN QB 6.000 . 6.500 4.991 4.260 5.379 . 0 0 "[ . 1 .]" 1
84 1 18 ASN H 1 18 ASN HB2 2.700 . 3.200 2.614 2.490 2.747 . 0 0 "[ . 1 .]" 1
85 1 18 ASN H 1 18 ASN HB3 3.500 . 4.000 2.598 2.412 2.731 . 0 0 "[ . 1 .]" 1
86 1 18 ASN H 1 24 SER HA 3.500 . 4.000 3.497 3.273 3.577 . 0 0 "[ . 1 .]" 1
87 1 18 ASN HA 1 19 HIS H 2.700 . 3.200 2.193 2.142 2.278 . 0 0 "[ . 1 .]" 1
88 1 18 ASN HA 1 20 ILE H 5.000 . 5.500 3.708 3.511 3.906 . 0 0 "[ . 1 .]" 1
89 1 18 ASN HB2 1 21 THR MG 6.000 . 6.500 4.743 3.482 5.045 . 0 0 "[ . 1 .]" 1
90 1 18 ASN HB2 1 22 ASN HA 5.000 . 5.500 5.074 5.013 5.179 . 0 0 "[ . 1 .]" 1
91 1 18 ASN HB2 1 23 ALA H 5.000 . 5.500 3.883 3.266 4.689 . 0 0 "[ . 1 .]" 1
92 1 18 ASN HB3 1 21 THR MG 6.000 . 6.500 4.066 2.708 4.393 . 0 0 "[ . 1 .]" 1
93 1 18 ASN QD 1 21 THR HB 5.000 . 5.500 4.115 2.477 4.548 . 0 0 "[ . 1 .]" 1
94 1 19 HIS H 1 19 HIS QB 3.500 . 4.000 2.393 2.164 2.702 . 0 0 "[ . 1 .]" 1
95 1 19 HIS HA 1 20 ILE H 3.500 . 4.000 3.339 3.071 3.490 . 0 0 "[ . 1 .]" 1
96 1 19 HIS QB 1 20 ILE H 5.000 . 5.500 3.575 3.059 4.112 . 0 0 "[ . 1 .]" 1
97 1 20 ILE H 1 20 ILE HB 2.700 . 3.200 2.613 2.492 2.745 . 0 0 "[ . 1 .]" 1
98 1 20 ILE H 1 20 ILE QG 2.700 . 3.200 2.439 2.282 2.514 . 0 0 "[ . 1 .]" 1
99 1 20 ILE HB 1 21 THR H 2.700 . 3.200 2.445 2.275 2.710 . 0 0 "[ . 1 .]" 1
100 1 20 ILE QG 1 21 THR H 5.000 . 5.500 3.834 3.627 4.113 . 0 0 "[ . 1 .]" 1
101 1 20 ILE MG 1 21 THR H 4.200 . 4.700 3.459 3.260 3.543 . 0 0 "[ . 1 .]" 1
102 1 21 THR HA 1 22 ASN H 3.500 . 4.000 3.362 3.178 3.457 . 0 0 "[ . 1 .]" 1
103 1 21 THR MG 1 22 ASN H 6.000 . 6.500 4.211 3.514 4.394 . 0 0 "[ . 1 .]" 1
104 1 21 THR MG 1 23 ALA H 6.000 . 6.500 3.674 2.359 5.005 . 0 0 "[ . 1 .]" 1
105 1 22 ASN HA 1 23 ALA H 3.500 . 4.000 3.176 2.585 3.349 . 0 0 "[ . 1 .]" 1
106 1 23 ALA H 1 23 ALA MB 3.240 . 3.740 2.216 2.157 2.456 . 0 0 "[ . 1 .]" 1
107 1 23 ALA HA 1 24 SER H 2.700 . 3.200 2.297 2.070 2.542 . 0 0 "[ . 1 .]" 1
108 1 23 ALA MB 1 24 SER H 4.200 . 4.700 2.878 2.305 3.499 . 0 0 "[ . 1 .]" 1
109 1 24 SER H 1 24 SER QB 3.500 . 4.000 2.745 2.213 3.140 . 0 0 "[ . 1 .]" 1
110 1 24 SER HA 1 25 GLN H 2.700 . 3.200 2.230 2.173 2.383 . 0 0 "[ . 1 .]" 1
111 1 24 SER QB 1 25 GLN H 5.000 . 5.500 3.018 2.516 3.454 . 0 0 "[ . 1 .]" 1
112 1 25 GLN H 1 25 GLN QG 3.930 . 4.430 2.561 2.208 3.035 . 0 0 "[ . 1 .]" 1
113 1 25 GLN QB 1 26 PHE H 3.030 . 3.530 2.568 2.109 2.751 . 0 0 "[ . 1 .]" 1
114 1 25 GLN QG 1 26 PHE H 5.610 . 6.110 3.976 3.279 4.476 . 0 0 "[ . 1 .]" 1
115 1 26 PHE H 1 26 PHE QB 3.500 . 4.000 2.333 2.132 2.430 . 0 0 "[ . 1 .]" 1
116 1 26 PHE HA 1 26 PHE QD 3.930 . 4.430 2.606 2.266 3.132 . 0 0 "[ . 1 .]" 1
117 1 26 PHE HA 1 27 GLU H 5.000 . 5.500 3.514 3.398 3.630 . 0 0 "[ . 1 .]" 1
118 1 26 PHE QB 1 27 GLU H . . 4.000 2.983 2.575 3.182 . 0 0 "[ . 1 .]" 1
119 1 27 GLU H 1 27 GLU QB 2.700 . 3.200 2.433 2.269 2.579 . 0 0 "[ . 1 .]" 1
120 1 27 GLU H 1 27 GLU QG 3.030 . 3.530 2.607 2.140 2.884 . 0 0 "[ . 1 .]" 1
121 1 27 GLU HA 1 28 ARG H 2.700 . 3.200 2.445 2.073 3.064 . 0 0 "[ . 1 .]" 1
122 1 27 GLU QB 1 28 ARG H . . 4.000 2.729 2.106 3.251 . 0 0 "[ . 1 .]" 1
123 1 27 GLU QG 1 28 ARG H 5.610 . 6.110 4.040 3.021 4.681 . 0 0 "[ . 1 .]" 1
124 1 28 ARG H 1 28 ARG QB 3.030 . 3.530 2.618 2.374 2.835 . 0 0 "[ . 1 .]" 1
125 1 29 PRO HA 1 30 SER H 2.700 . 3.200 2.483 2.123 2.913 . 0 0 "[ . 1 .]" 1
126 1 29 PRO QB 1 30 SER H 5.000 . 5.500 2.972 1.778 4.110 0.022 8 0 "[ . 1 .]" 1
127 1 29 PRO QB 1 31 GLY H 5.000 . 5.500 3.708 2.304 4.509 . 0 0 "[ . 1 .]" 1
128 1 30 SER H 1 30 SER QB 2.700 . 3.200 2.416 2.168 2.633 . 0 0 "[ . 1 .]" 1
129 1 30 SER HA 1 31 GLY H 3.500 . 4.000 2.983 2.202 3.525 . 0 0 "[ . 1 .]" 1
stop_
save_
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