NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376563 |
1fqq   |
4642 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fqq
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 179
_Distance_constraint_stats_list.Viol_count 1350
_Distance_constraint_stats_list.Viol_total 7269.310
_Distance_constraint_stats_list.Viol_max 2.869
_Distance_constraint_stats_list.Viol_rms 0.2579
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1015
_Distance_constraint_stats_list.Viol_average_violations_only 0.2692
_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 GLY 4.733 0.291 6 0 "[ . 1 . 2]"
1 2 ILE 6.225 0.542 18 1 "[ . 1 . + 2]"
1 3 GLY 1.514 0.180 20 0 "[ . 1 . 2]"
1 4 ASP 11.804 0.504 19 1 "[ . 1 . +2]"
1 5 PRO 60.865 2.869 4 20 [***+***************-]
1 6 VAL 74.422 2.869 4 20 [***+***************-]
1 7 THR 33.309 0.788 3 20 [**+****************-]
1 8 CYS 51.117 0.788 3 20 [**+***************-*]
1 9 LEU 28.468 0.760 4 19 "[***+****-****** ****]"
1 10 LYS 13.762 0.473 12 0 "[ . 1 . 2]"
1 11 SER 5.067 0.473 12 0 "[ . 1 . 2]"
1 12 GLY 6.538 0.446 19 0 "[ . 1 . 2]"
1 13 ALA 9.857 0.472 10 0 "[ . 1 . 2]"
1 14 ILE 15.442 0.508 10 2 "[ . -+ . 2]"
1 15 CYS 18.018 0.560 1 8 "[+ * **-** . *]"
1 16 HIS 33.435 1.125 4 20 [***+******-*********]
1 17 PRO 18.908 1.125 4 20 [***+*******-********]
1 18 VAL 6.891 0.340 18 0 "[ . 1 . 2]"
1 19 PHE 0.225 0.114 3 0 "[ . 1 . 2]"
1 20 CYS 0.513 0.151 8 0 "[ . 1 . 2]"
1 21 PRO 4.491 0.224 16 0 "[ . 1 . 2]"
1 22 ARG 6.207 0.242 11 0 "[ . 1 . 2]"
1 23 ARG 34.029 0.566 13 13 "[ - ** *** *+** ** *]"
1 24 TYR 32.230 0.578 8 13 "[ - ** +** **** ** *]"
1 25 LYS 2.413 0.202 5 0 "[ . 1 . 2]"
1 26 GLN 0.244 0.169 13 0 "[ . 1 . 2]"
1 27 ILE 0.131 0.055 6 0 "[ . 1 . 2]"
1 28 GLY 3.660 0.463 12 0 "[ . 1 . 2]"
1 29 THR 9.573 0.555 13 1 "[ . 1 + . 2]"
1 30 CYS 11.020 0.555 13 1 "[ . 1 + . 2]"
1 31 GLY 7.403 0.529 8 3 "[ . + 1 *. -]"
1 32 LEU 13.806 0.963 14 1 "[ . 1 +. 2]"
1 33 PRO 6.995 0.294 16 0 "[ . 1 . 2]"
1 34 GLY 9.710 0.525 8 4 "[- *. + 1 * 2]"
1 35 THR 13.768 0.525 8 4 "[- *. + 1 * 2]"
1 36 LYS 16.712 0.507 10 1 "[ . + . 2]"
1 37 CYS 14.709 0.507 10 1 "[ . + . 2]"
1 38 CYS 17.997 0.578 8 5 "[ . +*1 * . * -]"
1 39 LYS 3.014 0.202 5 0 "[ . 1 . 2]"
1 40 LYS 3.319 0.209 6 0 "[ . 1 . 2]"
1 41 PRO 1.656 0.209 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 GLY HA2 1 2 ILE H . . 2.550 2.694 2.495 2.781 0.231 2 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 ILE H . . 2.460 2.550 2.471 2.751 0.291 6 0 "[ . 1 . 2]" 1
3 1 2 ILE H 1 2 ILE HB . . 2.460 2.383 2.178 3.002 0.542 18 1 "[ . 1 . + 2]" 1
4 1 2 ILE H 1 2 ILE QG . . 2.710 2.628 2.388 3.065 0.355 18 0 "[ . 1 . 2]" 1
5 1 2 ILE HA 1 2 ILE MD . . 3.430 3.273 3.073 3.519 0.089 19 0 "[ . 1 . 2]" 1
6 1 2 ILE HA 1 2 ILE QG . . 2.400 2.006 1.940 2.085 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 2 ILE MG . . 3.430 2.739 2.644 2.896 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HA 1 3 GLY H . . 2.400 2.223 2.177 2.538 0.138 18 0 "[ . 1 . 2]" 1
9 1 2 ILE HB 1 2 ILE MD . . 3.430 2.829 2.602 2.967 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLY H 1 4 ASP H . . 2.400 2.422 1.836 2.580 0.180 20 0 "[ . 1 . 2]" 1
11 1 4 ASP H 1 8 CYS HA . . 2.860 3.169 3.044 3.364 0.504 19 1 "[ . 1 . +2]" 1
12 1 4 ASP H 1 8 CYS QB . . 4.490 3.120 1.984 3.774 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASP HB2 1 5 PRO HD2 . . 2.400 1.871 1.801 2.021 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASP HB2 1 5 PRO HD3 . . 2.590 2.691 2.262 2.999 0.409 6 0 "[ . 1 . 2]" 1
15 1 5 PRO HA 1 6 VAL HB . . 2.680 5.500 5.317 5.549 2.869 4 20 [***+***************-] 1
16 1 5 PRO HA 1 8 CYS QB . . 3.430 2.973 2.677 3.584 0.154 16 0 "[ . 1 . 2]" 1
17 1 5 PRO HD2 1 6 VAL QG . . 4.700 4.264 3.952 4.734 0.034 6 0 "[ . 1 . 2]" 1
18 1 5 PRO QG 1 6 VAL H . . 3.830 2.588 2.179 3.482 . 0 0 "[ . 1 . 2]" 1
19 1 5 PRO QG 1 6 VAL QG . . 5.170 3.542 3.362 3.904 . 0 0 "[ . 1 . 2]" 1
20 1 6 VAL H 1 6 VAL HA . . 2.620 2.878 2.809 2.941 0.321 20 0 "[ . 1 . 2]" 1
21 1 6 VAL H 1 6 VAL HB . . 2.400 2.107 2.028 2.359 . 0 0 "[ . 1 . 2]" 1
22 1 6 VAL H 1 6 VAL QG . . 3.800 2.819 2.727 3.041 . 0 0 "[ . 1 . 2]" 1
23 1 6 VAL H 1 7 THR H . . 2.400 2.664 2.291 2.843 0.443 9 0 "[ . 1 . 2]" 1
24 1 6 VAL HB 1 7 THR H . . 2.400 2.532 2.420 2.692 0.292 6 0 "[ . 1 . 2]" 1
25 1 6 VAL QG 1 7 THR H . . 4.260 2.195 1.976 2.368 . 0 0 "[ . 1 . 2]" 1
26 1 6 VAL QG 1 7 THR HB . . 3.740 3.566 3.420 3.811 0.071 6 0 "[ . 1 . 2]" 1
27 1 6 VAL QG 1 8 CYS H . . 3.770 4.003 3.877 4.181 0.411 18 0 "[ . 1 . 2]" 1
28 1 7 THR H 1 7 THR HA . . 2.710 2.709 2.668 2.780 0.070 19 0 "[ . 1 . 2]" 1
29 1 7 THR H 1 7 THR HB . . 2.740 2.001 1.959 2.057 . 0 0 "[ . 1 . 2]" 1
30 1 7 THR H 1 8 CYS H . . 2.650 2.885 2.721 2.974 0.324 5 0 "[ . 1 . 2]" 1
31 1 7 THR HA 1 7 THR MG . . 3.430 2.871 2.829 2.897 . 0 0 "[ . 1 . 2]" 1
32 1 7 THR HA 1 8 CYS H . . 3.240 3.533 3.503 3.569 0.329 20 0 "[ . 1 . 2]" 1
33 1 7 THR HA 1 10 LYS H . . 3.730 2.721 2.490 3.181 . 0 0 "[ . 1 . 2]" 1
34 1 7 THR HA 1 10 LYS HB2 . . 2.490 2.223 1.743 2.659 0.169 1 0 "[ . 1 . 2]" 1
35 1 7 THR HB 1 8 CYS H . . 2.680 3.382 3.244 3.468 0.788 3 20 [**+****************-] 1
36 1 7 THR MG 1 8 CYS H . . 4.450 2.954 2.781 3.116 . 0 0 "[ . 1 . 2]" 1
37 1 7 THR MG 1 8 CYS HA . . 3.430 3.054 2.936 3.173 . 0 0 "[ . 1 . 2]" 1
38 1 8 CYS H 1 8 CYS QB . . 3.280 2.065 2.003 2.195 . 0 0 "[ . 1 . 2]" 1
39 1 8 CYS H 1 9 LEU H . . 2.710 2.805 2.598 2.877 0.167 4 0 "[ . 1 . 2]" 1
40 1 8 CYS H 1 9 LEU HG . . 3.110 3.764 3.580 3.870 0.760 4 19 "[***+*******-*** ****]" 1
41 1 8 CYS QB 1 9 LEU H . . 3.340 2.925 2.253 3.223 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS QB 1 37 CYS HB2 . . 3.520 3.403 3.051 3.666 0.146 6 0 "[ . 1 . 2]" 1
43 1 8 CYS QB 1 37 CYS HB3 . . 4.920 3.643 2.777 4.148 . 0 0 "[ . 1 . 2]" 1
44 1 9 LEU H 1 9 LEU HA . . 2.770 2.849 2.791 2.885 0.115 19 0 "[ . 1 . 2]" 1
45 1 9 LEU H 1 9 LEU QB . . 2.400 2.775 2.686 2.908 0.508 9 1 "[ . +1 . 2]" 1
46 1 9 LEU H 1 9 LEU HG . . 2.960 1.634 1.495 1.796 . 0 0 "[ . 1 . 2]" 1
47 1 9 LEU H 1 10 LYS H . . 2.460 2.484 2.332 2.621 0.161 16 0 "[ . 1 . 2]" 1
48 1 9 LEU HA 1 13 ALA H . . 3.170 3.216 2.418 3.642 0.472 10 0 "[ . 1 . 2]" 1
49 1 10 LYS H 1 10 LYS HA . . 2.590 2.733 2.650 2.873 0.283 19 0 "[ . 1 . 2]" 1
50 1 10 LYS H 1 10 LYS HB2 . . 2.400 2.147 2.088 2.739 0.339 1 0 "[ . 1 . 2]" 1
51 1 10 LYS H 1 10 LYS QD . . 3.800 3.555 3.497 3.832 0.032 1 0 "[ . 1 . 2]" 1
52 1 10 LYS H 1 11 SER H . . 2.520 2.772 2.551 2.993 0.473 12 0 "[ . 1 . 2]" 1
53 1 10 LYS HA 1 10 LYS HB2 . . 2.430 2.642 2.331 2.763 0.333 19 0 "[ . 1 . 2]" 1
54 1 11 SER H 1 12 GLY H . . 2.590 2.167 1.779 2.622 0.032 12 0 "[ . 1 . 2]" 1
55 1 12 GLY H 1 12 GLY QA . . 2.400 2.256 2.157 2.488 0.088 12 0 "[ . 1 . 2]" 1
56 1 12 GLY H 1 13 ALA H . . 2.400 2.306 1.826 2.846 0.446 19 0 "[ . 1 . 2]" 1
57 1 12 GLY QA 1 13 ALA H . . 2.650 2.861 2.361 2.990 0.340 7 0 "[ . 1 . 2]" 1
58 1 13 ALA H 1 13 ALA MB . . 3.430 2.556 2.123 2.996 . 0 0 "[ . 1 . 2]" 1
59 1 14 ILE H 1 14 ILE HG12 . . 2.400 2.457 2.168 2.736 0.336 8 0 "[ . 1 . 2]" 1
60 1 14 ILE H 1 14 ILE HG13 . . 2.400 1.855 1.689 2.213 . 0 0 "[ . 1 . 2]" 1
61 1 14 ILE H 1 14 ILE MG . . 3.580 2.799 2.515 3.183 . 0 0 "[ . 1 . 2]" 1
62 1 14 ILE H 1 38 CYS H . . 2.860 2.835 2.385 2.989 0.129 10 0 "[ . 1 . 2]" 1
63 1 14 ILE HB 1 14 ILE MD . . 3.460 2.036 1.954 2.140 . 0 0 "[ . 1 . 2]" 1
64 1 14 ILE HB 1 14 ILE HG13 . . 2.400 2.777 2.662 2.908 0.508 10 2 "[ . -+ . 2]" 1
65 1 14 ILE HB 1 15 CYS H . . 2.400 2.551 2.432 2.691 0.291 6 0 "[ . 1 . 2]" 1
66 1 14 ILE MD 1 16 HIS QB . . 3.770 2.889 2.190 3.380 . 0 0 "[ . 1 . 2]" 1
67 1 14 ILE MD 1 16 HIS HD2 . . 4.170 1.779 1.731 1.826 . 0 0 "[ . 1 . 2]" 1
68 1 14 ILE MD 1 24 TYR QE . . 6.520 3.988 3.333 4.509 . 0 0 "[ . 1 . 2]" 1
69 1 14 ILE HG12 1 14 ILE MG . . 3.430 2.142 2.012 2.260 . 0 0 "[ . 1 . 2]" 1
70 1 14 ILE HG12 1 24 TYR QD . . 7.640 2.923 2.146 3.609 . 0 0 "[ . 1 . 2]" 1
71 1 14 ILE HG12 1 24 TYR QE . . 5.280 2.574 1.953 3.244 . 0 0 "[ . 1 . 2]" 1
72 1 14 ILE HG13 1 14 ILE MG . . 3.580 3.067 2.887 3.181 . 0 0 "[ . 1 . 2]" 1
73 1 14 ILE HG13 1 24 TYR QD . . 6.280 3.354 2.866 3.781 . 0 0 "[ . 1 . 2]" 1
74 1 14 ILE HG13 1 24 TYR QE . . 5.150 3.440 3.220 3.617 . 0 0 "[ . 1 . 2]" 1
75 1 14 ILE HG13 1 38 CYS H . . 3.580 2.240 2.093 2.490 . 0 0 "[ . 1 . 2]" 1
76 1 14 ILE MG 1 15 CYS H . . 3.550 3.461 3.332 3.578 0.028 19 0 "[ . 1 . 2]" 1
77 1 14 ILE MG 1 16 HIS HD2 . . 3.830 3.867 3.718 3.966 0.136 19 0 "[ . 1 . 2]" 1
78 1 14 ILE MG 1 24 TYR QE . . 5.840 3.174 2.560 3.557 . 0 0 "[ . 1 . 2]" 1
79 1 15 CYS HA 1 15 CYS HB2 . . 2.800 3.003 2.982 3.021 0.221 8 0 "[ . 1 . 2]" 1
80 1 15 CYS HA 1 15 CYS HB3 . . 2.550 2.598 2.400 2.664 0.114 13 0 "[ . 1 . 2]" 1
81 1 15 CYS HA 1 16 HIS H . . 2.400 2.221 2.220 2.222 . 0 0 "[ . 1 . 2]" 1
82 1 15 CYS HB3 1 16 HIS H . . 3.140 3.630 3.537 3.700 0.560 1 8 "[+ * **-** . *]" 1
83 1 16 HIS H 1 16 HIS QB . . 3.050 3.047 2.608 3.318 0.268 14 0 "[ . 1 . 2]" 1
84 1 16 HIS H 1 36 LYS H . . 3.170 3.013 2.288 3.321 0.151 1 0 "[ . 1 . 2]" 1
85 1 16 HIS HD2 1 17 PRO QD . . 4.450 5.346 4.989 5.575 1.125 4 20 [***+*******-********] 1
86 1 16 HIS HD2 1 21 PRO HD2 . . 4.350 4.376 4.038 4.512 0.162 19 0 "[ . 1 . 2]" 1
87 1 17 PRO HA 1 18 VAL H . . 2.400 2.345 2.248 2.516 0.116 15 0 "[ . 1 . 2]" 1
88 1 17 PRO QB 1 18 VAL QG . . 4.610 2.741 2.091 3.343 . 0 0 "[ . 1 . 2]" 1
89 1 17 PRO QD 1 17 PRO HG2 . . 2.590 2.217 2.216 2.218 . 0 0 "[ . 1 . 2]" 1
90 1 17 PRO HG2 1 18 VAL QG . . 3.430 3.315 2.912 3.664 0.234 8 0 "[ . 1 . 2]" 1
91 1 18 VAL H 1 18 VAL HA . . 2.400 2.452 2.209 2.740 0.340 18 0 "[ . 1 . 2]" 1
92 1 18 VAL H 1 18 VAL QG . . 3.580 2.425 2.059 2.515 . 0 0 "[ . 1 . 2]" 1
93 1 18 VAL H 1 35 THR HA . . 3.760 3.896 3.753 4.038 0.278 19 0 "[ . 1 . 2]" 1
94 1 18 VAL HB 1 19 PHE H . . 2.400 2.096 1.823 2.514 0.114 3 0 "[ . 1 . 2]" 1
95 1 18 VAL HB 1 19 PHE QD . . 4.890 3.180 2.067 4.175 . 0 0 "[ . 1 . 2]" 1
96 1 18 VAL QG 1 19 PHE H . . 4.980 2.221 1.874 3.018 . 0 0 "[ . 1 . 2]" 1
97 1 18 VAL QG 1 19 PHE QD . . 5.800 3.013 2.269 4.235 . 0 0 "[ . 1 . 2]" 1
98 1 19 PHE QB 1 20 CYS H . . 3.520 2.236 1.888 3.034 . 0 0 "[ . 1 . 2]" 1
99 1 20 CYS H 1 20 CYS QB . . 3.460 2.454 2.134 3.111 . 0 0 "[ . 1 . 2]" 1
100 1 20 CYS HA 1 21 PRO HD2 . . 2.400 2.312 2.212 2.551 0.151 8 0 "[ . 1 . 2]" 1
101 1 20 CYS HA 1 21 PRO HD3 . . 2.430 2.089 1.948 2.365 . 0 0 "[ . 1 . 2]" 1
102 1 21 PRO HA 1 21 PRO HB3 . . 2.400 2.303 2.302 2.303 . 0 0 "[ . 1 . 2]" 1
103 1 21 PRO HA 1 22 ARG H . . 2.400 2.516 2.461 2.624 0.224 16 0 "[ . 1 . 2]" 1
104 1 21 PRO HA 1 22 ARG HE . . 3.670 3.690 3.627 3.784 0.114 12 0 "[ . 1 . 2]" 1
105 1 21 PRO HB2 1 21 PRO HD3 . . 4.320 4.124 4.123 4.125 . 0 0 "[ . 1 . 2]" 1
106 1 21 PRO HB2 1 22 ARG H . . 3.240 2.519 2.277 2.648 . 0 0 "[ . 1 . 2]" 1
107 1 22 ARG H 1 22 ARG HA . . 2.400 2.164 2.159 2.181 . 0 0 "[ . 1 . 2]" 1
108 1 22 ARG HA 1 23 ARG H . . 2.400 2.570 2.479 2.642 0.242 11 0 "[ . 1 . 2]" 1
109 1 22 ARG QB 1 23 ARG H . . 3.960 2.382 2.172 2.599 . 0 0 "[ . 1 . 2]" 1
110 1 23 ARG H 1 23 ARG HA . . 2.400 2.816 2.788 2.842 0.442 13 0 "[ . 1 . 2]" 1
111 1 23 ARG H 1 23 ARG HG3 . . 3.110 3.146 3.112 3.158 0.048 14 0 "[ . 1 . 2]" 1
112 1 23 ARG H 1 24 TYR H . . 2.400 2.890 2.818 2.966 0.566 13 12 "[ - * *** *+** ** *]" 1
113 1 23 ARG HA 1 23 ARG HG2 . . 2.400 2.487 2.469 2.512 0.112 13 0 "[ . 1 . 2]" 1
114 1 23 ARG HA 1 23 ARG HG3 . . 2.400 2.497 2.483 2.511 0.111 5 0 "[ . 1 . 2]" 1
115 1 23 ARG HA 1 24 TYR H . . 2.710 3.116 3.019 3.218 0.508 6 1 "[ .+ 1 . 2]" 1
116 1 24 TYR H 1 24 TYR HB2 . . 2.400 1.872 1.843 1.935 . 0 0 "[ . 1 . 2]" 1
117 1 24 TYR H 1 24 TYR HB3 . . 2.620 2.980 2.899 3.035 0.415 19 0 "[ . 1 . 2]" 1
118 1 24 TYR H 1 24 TYR QD . . 4.790 3.531 3.409 3.710 . 0 0 "[ . 1 . 2]" 1
119 1 24 TYR HB3 1 25 LYS H . . 2.930 2.489 1.832 3.103 0.173 1 0 "[ . 1 . 2]" 1
120 1 24 TYR HB3 1 38 CYS HB3 . . 2.770 3.032 2.263 3.348 0.578 8 5 "[ . +*1 * . * -]" 1
121 1 24 TYR QD 1 38 CYS HB3 . . 5.350 1.894 1.773 1.985 . 0 0 "[ . 1 . 2]" 1
122 1 24 TYR QD 1 39 LYS QG . . 6.660 4.901 4.492 5.455 . 0 0 "[ . 1 . 2]" 1
123 1 24 TYR QD 1 40 LYS HA . . 5.810 2.866 2.279 3.397 . 0 0 "[ . 1 . 2]" 1
124 1 25 LYS H 1 25 LYS QB . . 3.620 2.825 2.738 3.304 . 0 0 "[ . 1 . 2]" 1
125 1 25 LYS H 1 39 LYS H . . 2.930 2.953 2.553 3.132 0.202 5 0 "[ . 1 . 2]" 1
126 1 25 LYS HA 1 26 GLN H . . 2.430 2.292 2.176 2.599 0.169 13 0 "[ . 1 . 2]" 1
127 1 26 GLN H 1 26 GLN QB . . 3.310 2.655 2.090 3.161 . 0 0 "[ . 1 . 2]" 1
128 1 26 GLN QB 1 28 GLY H . . 3.960 3.409 2.741 3.685 . 0 0 "[ . 1 . 2]" 1
129 1 26 GLN QG 1 28 GLY H . . 3.400 2.693 1.899 3.254 . 0 0 "[ . 1 . 2]" 1
130 1 27 ILE H 1 27 ILE HG13 . . 2.710 2.645 2.447 2.726 0.016 3 0 "[ . 1 . 2]" 1
131 1 27 ILE H 1 27 ILE MG . . 4.540 3.793 3.644 3.997 . 0 0 "[ . 1 . 2]" 1
132 1 27 ILE H 1 28 GLY H . . 2.400 1.887 1.525 2.455 0.055 6 0 "[ . 1 . 2]" 1
133 1 28 GLY QA 1 29 THR HB . . 4.380 4.558 4.417 4.843 0.463 12 0 "[ . 1 . 2]" 1
134 1 29 THR H 1 29 THR MG . . 4.610 3.558 2.037 3.953 . 0 0 "[ . 1 . 2]" 1
135 1 29 THR HB 1 30 CYS H . . 2.520 2.821 2.641 3.075 0.555 13 1 "[ . 1 + . 2]" 1
136 1 30 CYS H 1 31 GLY H . . 2.990 2.534 1.771 3.344 0.354 2 0 "[ . 1 . 2]" 1
137 1 30 CYS HB2 1 35 THR HB . . 2.400 2.236 1.780 2.703 0.303 20 0 "[ . 1 . 2]" 1
138 1 30 CYS HB3 1 35 THR HB . . 2.900 2.770 1.927 3.394 0.494 13 0 "[ . 1 . 2]" 1
139 1 31 GLY H 1 31 GLY HA3 . . 2.400 2.592 2.379 2.929 0.529 8 3 "[ . + 1 *. -]" 1
140 1 31 GLY H 1 32 LEU H . . 3.790 3.310 2.081 4.167 0.377 8 0 "[ . 1 . 2]" 1
141 1 32 LEU H 1 32 LEU HB2 . . 3.110 3.463 2.979 3.569 0.459 17 0 "[ . 1 . 2]" 1
142 1 32 LEU H 1 32 LEU HB3 . . 2.460 2.281 2.104 3.423 0.963 14 1 "[ . 1 +. 2]" 1
143 1 32 LEU H 1 32 LEU HG . . 2.680 2.801 1.721 3.082 0.402 19 0 "[ . 1 . 2]" 1
144 1 33 PRO HA 1 33 PRO HB2 . . 2.460 2.733 2.732 2.733 0.273 11 0 "[ . 1 . 2]" 1
145 1 33 PRO HA 1 34 GLY H . . 2.400 2.374 2.152 2.694 0.294 16 0 "[ . 1 . 2]" 1
146 1 33 PRO HB2 1 33 PRO HG2 . . 2.400 2.305 2.305 2.306 . 0 0 "[ . 1 . 2]" 1
147 1 33 PRO HB3 1 33 PRO HD3 . . 3.920 3.534 3.533 3.534 . 0 0 "[ . 1 . 2]" 1
148 1 33 PRO HD2 1 33 PRO HG2 . . 2.990 2.298 2.298 2.299 . 0 0 "[ . 1 . 2]" 1
149 1 33 PRO HD2 1 33 PRO HG3 . . 3.020 2.868 2.868 2.869 . 0 0 "[ . 1 . 2]" 1
150 1 34 GLY H 1 34 GLY HA2 . . 2.650 2.427 2.264 2.869 0.219 18 0 "[ . 1 . 2]" 1
151 1 34 GLY H 1 34 GLY HA3 . . 2.650 2.645 2.263 2.889 0.239 2 0 "[ . 1 . 2]" 1
152 1 34 GLY H 1 35 THR H . . 2.740 2.934 2.430 3.265 0.525 8 4 "[- *. + 1 * 2]" 1
153 1 35 THR H 1 35 THR HB . . 3.140 3.160 2.999 3.259 0.119 13 0 "[ . 1 . 2]" 1
154 1 35 THR HA 1 35 THR HB . . 3.050 2.896 2.842 2.950 . 0 0 "[ . 1 . 2]" 1
155 1 35 THR HA 1 36 LYS H . . 2.400 2.453 2.302 2.575 0.175 5 0 "[ . 1 . 2]" 1
156 1 35 THR HB 1 36 LYS H . . 3.270 2.916 2.612 3.192 . 0 0 "[ . 1 . 2]" 1
157 1 36 LYS H 1 36 LYS QB . . 3.620 2.544 2.387 2.725 . 0 0 "[ . 1 . 2]" 1
158 1 36 LYS H 1 36 LYS HD2 . . 3.520 3.856 3.754 3.977 0.457 20 0 "[ . 1 . 2]" 1
159 1 36 LYS H 1 36 LYS QG . . 4.390 3.284 2.807 4.210 . 0 0 "[ . 1 . 2]" 1
160 1 36 LYS HA 1 37 CYS H . . 2.490 2.196 2.176 2.236 . 0 0 "[ . 1 . 2]" 1
161 1 36 LYS HD2 1 37 CYS H . . 3.020 3.430 3.041 3.527 0.507 10 1 "[ . + . 2]" 1
162 1 37 CYS H 1 37 CYS HB2 . . 2.460 2.512 2.334 2.667 0.207 13 0 "[ . 1 . 2]" 1
163 1 37 CYS H 1 37 CYS HB3 . . 2.590 2.739 2.504 2.955 0.365 11 0 "[ . 1 . 2]" 1
164 1 37 CYS HA 1 37 CYS HB2 . . 2.520 2.606 2.478 2.705 0.185 11 0 "[ . 1 . 2]" 1
165 1 37 CYS HA 1 38 CYS H . . 2.400 2.235 2.220 2.277 . 0 0 "[ . 1 . 2]" 1
166 1 38 CYS H 1 38 CYS HB2 . . 3.140 2.651 2.365 2.857 . 0 0 "[ . 1 . 2]" 1
167 1 38 CYS H 1 38 CYS HB3 . . 2.620 2.894 2.843 2.980 0.360 13 0 "[ . 1 . 2]" 1
168 1 38 CYS HA 1 38 CYS HB2 . . 2.400 2.654 2.617 2.699 0.299 8 0 "[ . 1 . 2]" 1
169 1 38 CYS HA 1 39 LYS H . . 2.400 2.308 2.240 2.505 0.105 11 0 "[ . 1 . 2]" 1
170 1 39 LYS H 1 39 LYS QD . . 4.180 3.619 2.036 4.143 . 0 0 "[ . 1 . 2]" 1
171 1 39 LYS HA 1 40 LYS H . . 2.550 2.620 2.441 2.726 0.176 6 0 "[ . 1 . 2]" 1
172 1 39 LYS QD 1 40 LYS H . . 6.380 3.117 1.831 4.842 . 0 0 "[ . 1 . 2]" 1
173 1 40 LYS H 1 40 LYS HA . . 3.020 2.804 2.709 2.820 . 0 0 "[ . 1 . 2]" 1
174 1 40 LYS H 1 40 LYS HB3 . . 2.460 2.344 2.038 2.498 0.038 1 0 "[ . 1 . 2]" 1
175 1 40 LYS HA 1 40 LYS HB2 . . 3.110 2.371 2.239 2.486 . 0 0 "[ . 1 . 2]" 1
176 1 40 LYS HA 1 41 PRO HD2 . . 2.400 2.474 2.225 2.609 0.209 6 0 "[ . 1 . 2]" 1
177 1 40 LYS HA 1 41 PRO HD3 . . 2.400 1.920 1.909 2.005 . 0 0 "[ . 1 . 2]" 1
178 1 41 PRO HD3 1 41 PRO HG2 . . 3.080 2.910 2.910 2.911 . 0 0 "[ . 1 . 2]" 1
179 1 41 PRO HD3 1 41 PRO HG3 . . 2.490 2.299 2.298 2.300 . 0 0 "[ . 1 . 2]" 1
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