NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570625 |
2mg6   |
19587 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mg6
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 146
_Distance_constraint_stats_list.Viol_count 350
_Distance_constraint_stats_list.Viol_total 635.699
_Distance_constraint_stats_list.Viol_max 0.713
_Distance_constraint_stats_list.Viol_rms 0.0434
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.0908
_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 2 CYS 6.920 0.713 19 5 "[ -*.* 1 * . +2]"
1 3 ABA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 6.206 0.713 19 5 "[ -*.* 1 * . +2]"
1 6 PRO 2.059 0.235 14 0 "[ . 1 . 2]"
1 7 ARG 6.589 0.189 15 0 "[ . 1 . 2]"
1 8 CYS 6.843 0.235 14 0 "[ . 1 . 2]"
1 9 ASN 4.717 0.184 10 0 "[ . 1 . 2]"
1 10 TYR 5.847 0.217 13 0 "[ . 1 . 2]"
1 11 ASP 4.383 0.184 10 0 "[ . 1 . 2]"
1 12 HIS 7.561 0.217 13 0 "[ . 1 . 2]"
1 13 PRO 0.602 0.076 5 0 "[ . 1 . 2]"
1 14 GLU 0.389 0.080 6 0 "[ . 1 . 2]"
1 15 ILE 2.718 0.127 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 2 CYS H 1 2 CYS HB3 3.990 . 3.990 2.711 2.261 3.173 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 5 ASP HB3 4.840 . 4.840 5.005 3.852 5.553 0.713 19 5 "[ -*.* 1 * . +2]" 1
3 1 2 CYS HA 1 8 CYS QB 4.860 . 4.860 3.775 3.179 4.292 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HB3 1 8 CYS QB 3.680 . 3.680 3.688 2.715 3.912 0.232 14 0 "[ . 1 . 2]" 1
5 1 3 ABA HA 1 3 ABA HB2 2.810 . 2.810 2.505 2.404 2.545 . 0 0 "[ . 1 . 2]" 1
6 1 3 ABA HA 1 5 ASP H 4.510 . 4.510 3.755 3.427 4.091 . 0 0 "[ . 1 . 2]" 1
7 1 3 ABA HA 1 9 ASN QB 5.390 . 5.390 3.844 2.112 4.996 . 0 0 "[ . 1 . 2]" 1
8 1 3 ABA HB2 1 4 SER H 4.510 . 4.510 2.976 2.493 3.368 . 0 0 "[ . 1 . 2]" 1
9 1 3 ABA HB2 1 5 ASP H 5.810 . 5.810 4.635 4.441 4.883 . 0 0 "[ . 1 . 2]" 1
10 1 4 SER H 1 5 ASP H 3.200 . 3.200 2.652 2.435 2.790 . 0 0 "[ . 1 . 2]" 1
11 1 4 SER HA 1 5 ASP H 3.580 . 3.580 3.471 3.358 3.547 . 0 0 "[ . 1 . 2]" 1
12 1 5 ASP H 1 5 ASP HB2 3.390 . 3.390 2.305 2.067 2.619 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP H 1 5 ASP HB3 3.180 . 3.180 3.082 2.613 3.351 0.171 3 0 "[ . 1 . 2]" 1
14 1 5 ASP H 1 6 PRO QD 4.710 . 4.710 4.198 3.951 4.368 . 0 0 "[ . 1 . 2]" 1
15 1 5 ASP HA 1 6 PRO QD 3.240 . 3.240 1.933 1.853 2.010 . 0 0 "[ . 1 . 2]" 1
16 1 5 ASP HA 1 7 ARG H 4.260 . 4.260 3.664 3.451 3.916 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASP HB2 1 6 PRO QD 5.770 . 5.770 4.112 3.850 4.369 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASP HB2 1 7 ARG H 4.810 . 4.810 4.388 4.314 4.509 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASP HB2 1 8 CYS H 4.330 . 4.330 3.647 3.428 3.827 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASP HB2 1 8 CYS QB 6.280 . 6.280 2.771 2.138 3.278 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP HB3 1 6 PRO QD 5.230 . 5.230 3.695 3.101 4.157 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASP HB3 1 7 ARG H 4.290 . 4.290 2.901 2.616 3.445 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASP HB3 1 8 CYS H 3.550 . 3.550 2.137 1.962 2.360 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASP HB3 1 8 CYS QB 5.190 . 5.190 2.253 1.796 3.000 0.004 18 0 "[ . 1 . 2]" 1
25 1 6 PRO HA 1 8 CYS H 4.020 . 4.020 4.116 3.961 4.255 0.235 14 0 "[ . 1 . 2]" 1
26 1 6 PRO HA 1 9 ASN H 4.200 . 4.200 3.560 3.177 4.070 . 0 0 "[ . 1 . 2]" 1
27 1 6 PRO HA 1 9 ASN QB 5.150 . 5.150 2.938 2.090 4.105 . 0 0 "[ . 1 . 2]" 1
28 1 6 PRO QB 1 7 ARG H 4.140 . 4.140 3.119 2.832 3.365 . 0 0 "[ . 1 . 2]" 1
29 1 6 PRO QD 1 7 ARG H 4.290 . 4.290 2.896 2.743 3.096 . 0 0 "[ . 1 . 2]" 1
30 1 6 PRO QD 1 7 ARG QG 6.430 . 6.430 5.193 4.196 6.082 . 0 0 "[ . 1 . 2]" 1
31 1 6 PRO QD 1 8 CYS H 5.500 . 5.500 4.317 4.134 4.511 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 7 ARG HB2 3.490 . 3.490 2.199 2.073 2.322 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 7 ARG QB 3.180 . 3.180 2.169 2.050 2.294 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 7 ARG HB3 3.490 . 3.490 3.336 3.061 3.577 0.087 10 0 "[ . 1 . 2]" 1
35 1 7 ARG H 1 7 ARG HE 4.600 . 4.600 3.855 2.067 4.743 0.143 20 0 "[ . 1 . 2]" 1
36 1 7 ARG H 1 7 ARG QG 4.010 . 4.010 3.448 2.686 4.073 0.063 13 0 "[ . 1 . 2]" 1
37 1 7 ARG H 1 8 CYS H 2.910 . 2.910 2.322 2.186 2.537 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 8 CYS QB 5.440 . 5.440 4.123 3.929 4.406 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG HA 1 7 ARG QD 5.100 . 5.100 3.080 2.174 4.128 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG HA 1 7 ARG HE 4.080 . 4.080 2.999 1.874 4.258 0.178 19 0 "[ . 1 . 2]" 1
41 1 7 ARG HA 1 7 ARG QG 3.660 . 3.660 2.256 2.001 2.654 . 0 0 "[ . 1 . 2]" 1
42 1 7 ARG HA 1 8 CYS H 3.320 . 3.320 3.448 3.342 3.509 0.189 15 0 "[ . 1 . 2]" 1
43 1 7 ARG HA 1 9 ASN H 4.500 . 4.500 4.386 3.697 4.657 0.157 2 0 "[ . 1 . 2]" 1
44 1 7 ARG HA 1 10 TYR H 4.570 . 4.570 3.778 3.432 4.257 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG HA 1 10 TYR QB 5.100 . 5.100 3.257 2.306 3.898 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG HA 1 11 ASP H 4.730 . 4.730 4.657 3.954 4.912 0.182 12 0 "[ . 1 . 2]" 1
47 1 7 ARG QB 1 7 ARG HE 3.840 . 3.840 2.564 1.732 3.714 0.068 17 0 "[ . 1 . 2]" 1
48 1 7 ARG QB 1 8 CYS H 3.620 . 3.620 2.951 2.715 3.272 . 0 0 "[ . 1 . 2]" 1
49 1 7 ARG HB2 1 7 ARG HE 4.180 . 4.180 3.105 1.775 4.185 0.025 15 0 "[ . 1 . 2]" 1
50 1 7 ARG HB2 1 8 CYS H 3.780 . 3.780 3.283 2.805 3.618 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG HB3 1 7 ARG HE 4.180 . 4.180 3.361 1.738 4.306 0.126 13 0 "[ . 1 . 2]" 1
52 1 7 ARG HB3 1 8 CYS H 3.780 . 3.780 3.445 3.011 3.868 0.088 5 0 "[ . 1 . 2]" 1
53 1 7 ARG QG 1 8 CYS H 4.970 . 4.970 4.536 4.216 4.782 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 8 CYS QB 3.460 . 3.460 2.265 2.054 2.452 . 0 0 "[ . 1 . 2]" 1
55 1 8 CYS H 1 9 ASN H 3.030 . 3.030 2.405 1.974 2.841 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS H 1 9 ASN QB 5.630 . 5.630 4.160 3.701 4.731 . 0 0 "[ . 1 . 2]" 1
57 1 8 CYS HA 1 10 TYR H 4.630 . 4.630 3.740 3.587 3.910 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS HA 1 10 TYR QB 4.860 . 4.860 4.825 4.653 4.967 0.107 10 0 "[ . 1 . 2]" 1
59 1 8 CYS HA 1 11 ASP H 4.240 . 4.240 2.958 2.718 3.379 . 0 0 "[ . 1 . 2]" 1
60 1 8 CYS HA 1 11 ASP HB2 4.350 . 4.350 2.653 1.928 3.989 . 0 0 "[ . 1 . 2]" 1
61 1 8 CYS HA 1 11 ASP HB3 4.350 . 4.350 3.127 2.358 3.803 . 0 0 "[ . 1 . 2]" 1
62 1 8 CYS HA 1 12 HIS HD2 4.090 . 4.090 3.651 2.732 4.168 0.078 20 0 "[ . 1 . 2]" 1
63 1 8 CYS QB 1 9 ASN H 4.310 . 4.310 2.691 2.417 2.921 . 0 0 "[ . 1 . 2]" 1
64 1 8 CYS QB 1 9 ASN HA 5.700 . 5.700 3.939 3.721 4.196 . 0 0 "[ . 1 . 2]" 1
65 1 8 CYS QB 1 10 TYR H 5.830 . 5.830 4.470 4.303 4.588 . 0 0 "[ . 1 . 2]" 1
66 1 9 ASN H 1 9 ASN QB 3.540 . 3.540 2.194 2.060 2.502 . 0 0 "[ . 1 . 2]" 1
67 1 9 ASN H 1 10 TYR H 3.280 . 3.280 2.662 2.524 2.742 . 0 0 "[ . 1 . 2]" 1
68 1 9 ASN HA 1 9 ASN HD21 4.650 . 4.650 3.437 2.263 4.311 . 0 0 "[ . 1 . 2]" 1
69 1 9 ASN HA 1 9 ASN QD 4.430 . 4.430 3.247 2.247 3.929 . 0 0 "[ . 1 . 2]" 1
70 1 9 ASN HA 1 9 ASN HD22 4.650 . 4.650 4.158 3.534 4.742 0.092 19 0 "[ . 1 . 2]" 1
71 1 9 ASN HA 1 10 TYR QB 5.280 . 5.280 5.308 5.102 5.460 0.180 20 0 "[ . 1 . 2]" 1
72 1 9 ASN HA 1 11 ASP H 4.240 . 4.240 4.339 4.268 4.424 0.184 10 0 "[ . 1 . 2]" 1
73 1 9 ASN HA 1 12 HIS H 4.370 . 4.370 3.677 3.371 3.910 . 0 0 "[ . 1 . 2]" 1
74 1 9 ASN HA 1 12 HIS HB2 5.040 . 5.040 4.304 3.783 5.066 0.026 20 0 "[ . 1 . 2]" 1
75 1 9 ASN QB 1 10 TYR H 4.520 . 4.520 3.050 2.790 3.648 . 0 0 "[ . 1 . 2]" 1
76 1 9 ASN QB 1 11 ASP H 5.760 . 5.760 4.807 4.544 5.212 . 0 0 "[ . 1 . 2]" 1
77 1 10 TYR H 1 10 TYR QB 3.440 . 3.440 2.287 2.093 2.442 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR H 1 10 TYR QD 3.510 . 3.510 2.645 1.907 3.725 0.215 10 0 "[ . 1 . 2]" 1
79 1 10 TYR H 1 12 HIS H 3.560 . 3.560 3.673 3.602 3.777 0.217 13 0 "[ . 1 . 2]" 1
80 1 10 TYR HA 1 10 TYR QB 2.750 . 2.750 2.332 2.200 2.431 . 0 0 "[ . 1 . 2]" 1
81 1 10 TYR HA 1 10 TYR QD 3.240 . 3.240 3.075 2.487 3.243 0.003 3 0 "[ . 1 . 2]" 1
82 1 10 TYR QB 1 11 ASP H 4.020 . 4.020 2.850 2.697 3.010 . 0 0 "[ . 1 . 2]" 1
83 1 10 TYR QB 1 12 HIS H 4.950 . 4.950 4.768 4.527 4.922 . 0 0 "[ . 1 . 2]" 1
84 1 10 TYR QD 1 11 ASP H 3.940 . 3.940 3.532 2.429 4.095 0.155 16 0 "[ . 1 . 2]" 1
85 1 11 ASP H 1 11 ASP HB2 3.350 . 3.350 2.257 2.098 2.621 . 0 0 "[ . 1 . 2]" 1
86 1 11 ASP H 1 11 ASP QB 3.100 . 3.100 2.182 2.078 2.327 . 0 0 "[ . 1 . 2]" 1
87 1 11 ASP H 1 11 ASP HB3 3.350 . 3.350 3.106 2.564 3.519 0.169 12 0 "[ . 1 . 2]" 1
88 1 11 ASP H 1 12 HIS H 2.880 . 2.880 2.361 2.271 2.535 . 0 0 "[ . 1 . 2]" 1
89 1 11 ASP QB 1 12 HIS H 3.810 . 3.810 2.834 2.683 3.125 . 0 0 "[ . 1 . 2]" 1
90 1 11 ASP QB 1 12 HIS HD2 3.710 . 3.710 2.215 1.850 2.726 . 0 0 "[ . 1 . 2]" 1
91 1 11 ASP HB2 1 12 HIS H 3.980 . 3.980 3.428 2.950 3.980 . 0 0 "[ . 1 . 2]" 1
92 1 11 ASP HB2 1 12 HIS HD2 4.020 . 4.020 3.546 2.635 4.083 0.063 9 0 "[ . 1 . 2]" 1
93 1 11 ASP HB3 1 12 HIS H 3.980 . 3.980 3.121 2.761 3.969 . 0 0 "[ . 1 . 2]" 1
94 1 11 ASP HB3 1 12 HIS HD2 4.020 . 4.020 2.259 1.857 3.032 . 0 0 "[ . 1 . 2]" 1
95 1 12 HIS H 1 12 HIS HB2 3.380 . 3.380 2.576 2.419 2.768 . 0 0 "[ . 1 . 2]" 1
96 1 12 HIS H 1 12 HIS HB3 3.760 . 3.760 3.725 3.627 3.856 0.096 13 0 "[ . 1 . 2]" 1
97 1 12 HIS H 1 12 HIS HD2 4.450 . 4.450 3.383 2.815 3.986 . 0 0 "[ . 1 . 2]" 1
98 1 12 HIS H 1 13 PRO HD2 3.940 . 3.940 3.869 3.672 4.007 0.067 11 0 "[ . 1 . 2]" 1
99 1 12 HIS H 1 13 PRO QD 3.680 . 3.680 2.721 2.412 3.110 . 0 0 "[ . 1 . 2]" 1
100 1 12 HIS H 1 13 PRO HD3 3.940 . 3.940 2.788 2.445 3.250 . 0 0 "[ . 1 . 2]" 1
101 1 12 HIS HA 1 12 HIS HD2 4.010 . 4.010 3.847 2.904 4.089 0.079 19 0 "[ . 1 . 2]" 1
102 1 12 HIS HA 1 13 PRO HD2 3.050 . 3.050 2.382 2.105 2.593 . 0 0 "[ . 1 . 2]" 1
103 1 12 HIS HA 1 13 PRO QD 2.830 . 2.830 2.279 2.065 2.456 . 0 0 "[ . 1 . 2]" 1
104 1 12 HIS HA 1 13 PRO HD3 3.050 . 3.050 2.969 2.747 3.126 0.076 5 0 "[ . 1 . 2]" 1
105 1 12 HIS HA 1 13 PRO QG 5.050 . 5.050 4.203 3.940 4.404 . 0 0 "[ . 1 . 2]" 1
106 1 12 HIS HA 1 14 GLU H 4.760 . 4.760 3.655 3.129 3.871 . 0 0 "[ . 1 . 2]" 1
107 1 12 HIS HB2 1 12 HIS HD2 3.500 . 3.500 2.898 2.790 3.374 . 0 0 "[ . 1 . 2]" 1
108 1 12 HIS HB2 1 15 ILE HB 5.170 . 5.170 3.291 2.418 3.604 . 0 0 "[ . 1 . 2]" 1
109 1 12 HIS HB2 1 15 ILE MD 4.060 . 4.060 2.970 2.251 3.497 . 0 0 "[ . 1 . 2]" 1
110 1 12 HIS HB2 1 15 ILE HG12 5.500 . 5.500 5.215 4.495 5.509 0.009 6 0 "[ . 1 . 2]" 1
111 1 12 HIS HB2 1 15 ILE HG13 5.500 . 5.500 3.814 3.153 4.265 . 0 0 "[ . 1 . 2]" 1
112 1 12 HIS HB2 1 15 ILE MG 4.260 . 4.260 4.222 3.592 4.343 0.083 14 0 "[ . 1 . 2]" 1
113 1 12 HIS HB3 1 12 HIS HD2 3.790 . 3.790 3.923 3.872 3.964 0.174 15 0 "[ . 1 . 2]" 1
114 1 12 HIS HB3 1 13 PRO QD 4.790 . 4.790 4.256 4.126 4.338 . 0 0 "[ . 1 . 2]" 1
115 1 12 HIS HB3 1 14 GLU H 4.880 . 4.880 4.562 3.714 4.960 0.080 6 0 "[ . 1 . 2]" 1
116 1 12 HIS HB3 1 15 ILE H 4.580 . 4.580 3.120 2.790 3.417 . 0 0 "[ . 1 . 2]" 1
117 1 12 HIS HB3 1 15 ILE MD 3.910 . 3.910 2.208 1.908 2.554 . 0 0 "[ . 1 . 2]" 1
118 1 12 HIS HB3 1 15 ILE QG 5.440 . 5.440 2.130 1.901 2.512 . 0 0 "[ . 1 . 2]" 1
119 1 12 HIS HB3 1 15 ILE MG 4.270 . 4.270 3.636 3.228 4.283 0.013 19 0 "[ . 1 . 2]" 1
120 1 12 HIS HD2 1 15 ILE MD 4.420 . 4.420 4.328 3.807 4.547 0.127 6 0 "[ . 1 . 2]" 1
121 1 13 PRO QD 1 14 GLU H 4.410 . 4.410 2.880 2.563 3.179 . 0 0 "[ . 1 . 2]" 1
122 1 13 PRO HD2 1 14 GLU H 4.880 . 4.880 2.942 2.605 3.263 . 0 0 "[ . 1 . 2]" 1
123 1 13 PRO HD3 1 14 GLU H 4.880 . 4.880 4.110 3.798 4.391 . 0 0 "[ . 1 . 2]" 1
124 1 14 GLU H 1 14 GLU HB2 3.680 . 3.680 2.379 2.057 3.363 . 0 0 "[ . 1 . 2]" 1
125 1 14 GLU H 1 14 GLU QB 3.470 . 3.470 2.297 2.033 2.960 . 0 0 "[ . 1 . 2]" 1
126 1 14 GLU H 1 14 GLU HB3 3.680 . 3.680 3.275 2.470 3.589 . 0 0 "[ . 1 . 2]" 1
127 1 14 GLU H 1 14 GLU HG2 4.610 . 4.610 3.654 1.825 4.651 0.041 12 0 "[ . 1 . 2]" 1
128 1 14 GLU H 1 14 GLU HG3 4.610 . 4.610 3.375 1.940 4.662 0.052 4 0 "[ . 1 . 2]" 1
129 1 14 GLU H 1 15 ILE H 3.760 . 3.760 2.744 2.586 3.010 . 0 0 "[ . 1 . 2]" 1
130 1 14 GLU HA 1 14 GLU HG2 3.630 . 3.630 2.745 1.986 3.607 . 0 0 "[ . 1 . 2]" 1
131 1 14 GLU HA 1 14 GLU QG 3.340 . 3.340 2.313 1.972 2.983 . 0 0 "[ . 1 . 2]" 1
132 1 14 GLU HA 1 14 GLU HG3 3.630 . 3.630 2.925 2.098 3.638 0.008 10 0 "[ . 1 . 2]" 1
133 1 14 GLU QB 1 14 GLU QG 2.450 . 2.450 2.069 1.993 2.114 . 0 0 "[ . 1 . 2]" 1
134 1 14 GLU QB 1 15 ILE H 3.610 . 3.610 2.856 2.204 3.205 . 0 0 "[ . 1 . 2]" 1
135 1 14 GLU HB2 1 15 ILE H 3.980 . 3.980 3.299 2.699 3.997 0.017 5 0 "[ . 1 . 2]" 1
136 1 14 GLU HB3 1 15 ILE H 3.980 . 3.980 3.452 2.221 4.029 0.049 6 0 "[ . 1 . 2]" 1
137 1 14 GLU QG 1 15 ILE H 5.110 . 5.110 4.223 2.682 4.607 . 0 0 "[ . 1 . 2]" 1
138 1 15 ILE H 1 15 ILE HB 3.030 . 3.030 2.505 2.322 2.604 . 0 0 "[ . 1 . 2]" 1
139 1 15 ILE H 1 15 ILE MD 4.560 . 4.560 3.777 3.597 3.976 . 0 0 "[ . 1 . 2]" 1
140 1 15 ILE H 1 15 ILE HG12 3.620 . 3.620 3.241 2.915 3.552 . 0 0 "[ . 1 . 2]" 1
141 1 15 ILE H 1 15 ILE HG13 3.620 . 3.620 2.258 1.945 2.541 . 0 0 "[ . 1 . 2]" 1
142 1 15 ILE H 1 15 ILE MG 3.770 . 3.770 3.763 3.712 3.805 0.035 8 0 "[ . 1 . 2]" 1
143 1 15 ILE HA 1 15 ILE MD 3.620 . 3.620 3.686 3.623 3.733 0.113 3 0 "[ . 1 . 2]" 1
144 1 15 ILE HA 1 15 ILE MG 3.060 . 3.060 2.366 2.299 2.472 . 0 0 "[ . 1 . 2]" 1
145 1 15 ILE HB 1 15 ILE MD 3.500 . 3.500 2.419 2.330 2.490 . 0 0 "[ . 1 . 2]" 1
146 1 15 ILE MD 1 15 ILE MG 2.800 . 2.800 1.863 1.807 1.902 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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