NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451348 |
2rod   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rod
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 236
_Distance_constraint_stats_list.Viol_count 690
_Distance_constraint_stats_list.Viol_total 4117.245
_Distance_constraint_stats_list.Viol_max 1.096
_Distance_constraint_stats_list.Viol_rms 0.1485
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0436
_Distance_constraint_stats_list.Viol_average_violations_only 0.2984
_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
2 2 GLU 2.050 0.386 13 0 "[ . 1 . 2]"
2 3 LEU 22.863 0.630 5 12 "[*** +-** 1* **. **]"
2 4 PRO 18.039 0.626 3 4 "[ + . * - *]"
2 5 PRO 6.843 0.990 1 6 "[+ .****1 . - 2]"
2 6 GLU 9.706 0.545 13 3 "[ . -*1 + . 2]"
2 7 PHE 64.325 1.085 1 15 "[+* *-***** *** * **]"
2 8 ALA 6.474 1.085 1 1 "[+ . 1 . 2]"
2 9 ALA 3.312 0.585 1 1 "[+ . 1 . 2]"
2 10 GLN 13.965 0.590 8 1 "[ . + 1 . 2]"
2 11 LEU 10.509 0.538 20 1 "[ . 1 . +]"
2 12 ARG 6.471 0.811 17 3 "[ . 1 - . + *]"
2 13 LYS 12.932 1.055 14 8 "[ * * 1* *+- * *2]"
2 14 ILE 15.809 1.055 14 8 "[ * * 1* +* -**]"
2 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 ASP 5.799 0.538 19 1 "[ . 1 . +2]"
2 17 LYS 16.991 1.096 19 7 "[ *.* * 1 .* -+*]"
2 18 VAL 4.248 0.886 4 1 "[ +. 1 . 2]"
2 19 TYR 9.305 0.538 19 1 "[ . 1 . +2]"
2 20 CYS 7.621 0.570 8 4 "[ .* + 1 .* - 2]"
2 21 THR 65.919 1.037 15 20 [*-************+*****]
2 22 TRP 54.459 1.076 11 20 [***-******+*********]
2 23 SER 12.732 0.635 17 5 "[ - . 1 * .*+ *]"
2 24 ALA 6.682 1.076 11 5 "[ . * *+ . * -2]"
2 25 PRO 9.271 0.640 3 7 "[ + * 1 -** * *]"
2 26 ASP 9.258 0.640 3 7 "[ + * 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 2 19 TYR QD 2 20 CYS HA 3.255 . 4.710 3.827 3.487 4.111 . 0 0 "[ . 1 . 2]" 1
2 2 22 TRP HA 2 23 SER H 2.660 . 3.520 3.494 3.375 3.551 0.031 13 0 "[ . 1 . 2]" 1
3 2 24 ALA HA 2 25 PRO QD 2.265 . 2.730 1.981 1.788 2.257 0.012 17 0 "[ . 1 . 2]" 1
4 2 26 ASP H 2 26 ASP QB 2.785 . 3.770 2.579 2.146 2.912 . 0 0 "[ . 1 . 2]" 1
5 2 25 PRO HA 2 26 ASP H 2.320 . 2.840 2.775 2.155 3.480 0.640 3 5 "[ + * 1 ** -]" 1
6 2 11 LEU H 2 11 LEU MD1 2.820 . 3.840 3.672 3.451 3.859 0.019 17 0 "[ . 1 . 2]" 1
7 2 9 ALA H 2 9 ALA MB 2.200 . 2.600 2.238 2.220 2.250 . 0 0 "[ . 1 . 2]" 1
8 2 6 GLU H 2 6 GLU QG 2.655 . 3.510 3.239 2.133 4.055 0.545 13 3 "[ . -*1 + . 2]" 1
9 2 10 GLN H 2 10 GLN QB 2.685 . 3.570 2.085 2.013 2.335 . 0 0 "[ . 1 . 2]" 1
10 2 21 THR HB 2 22 TRP HE1 3.255 . 4.710 4.528 4.129 5.098 0.388 11 0 "[ . 1 . 2]" 1
11 2 21 THR MG 2 22 TRP HE1 2.910 . 4.020 4.486 3.857 4.871 0.851 11 10 "[* -.* *1+ .*****]" 1
12 2 8 ALA MB 2 9 ALA H 2.465 . 3.130 2.496 2.361 2.627 . 0 0 "[ . 1 . 2]" 1
13 2 10 GLN HA 2 10 GLN QG 2.640 . 3.480 2.393 2.040 2.625 . 0 0 "[ . 1 . 2]" 1
14 2 21 THR MG 2 22 TRP H 2.845 . 3.890 3.510 3.274 3.715 . 0 0 "[ . 1 . 2]" 1
15 2 21 THR MG 2 22 TRP HZ3 3.380 . 4.960 5.903 5.713 5.996 1.036 3 20 [**+*******-*********] 1
16 2 21 THR MG 2 22 TRP HH2 3.375 . 4.950 5.959 5.931 5.987 1.037 15 20 [*******-******+*****] 1
17 2 21 THR MG 2 22 TRP HA 2.995 . 4.190 3.491 3.235 3.687 . 0 0 "[ . 1 . 2]" 1
18 2 6 GLU HA 2 7 PHE H 2.630 . 3.460 3.504 3.402 3.571 0.111 6 0 "[ . 1 . 2]" 1
19 2 6 GLU HA 2 6 GLU QB 2.300 . 2.800 2.372 2.173 2.532 . 0 0 "[ . 1 . 2]" 1
20 2 7 PHE QD 2 8 ALA HA 3.500 . 5.200 3.292 2.877 5.156 . 0 0 "[ . 1 . 2]" 1
21 2 10 GLN QB 2 11 LEU H 2.820 . 3.300 2.503 2.385 2.587 . 0 0 "[ . 1 . 2]" 1
22 2 9 ALA MB 2 10 GLN H 2.410 . 3.020 2.478 2.237 2.633 . 0 0 "[ . 1 . 2]" 1
23 2 11 LEU HA 2 11 LEU HG 2.655 . 3.510 3.023 2.763 3.225 . 0 0 "[ . 1 . 2]" 1
24 2 11 LEU HG 2 12 ARG H 3.255 . 4.710 4.521 4.333 4.773 0.063 11 0 "[ . 1 . 2]" 1
25 2 11 LEU H 2 11 LEU MD2 2.820 . 3.840 3.380 3.086 3.793 . 0 0 "[ . 1 . 2]" 1
26 2 11 LEU HA 2 11 LEU MD2 2.645 . 3.490 1.948 1.800 2.098 0.000 17 0 "[ . 1 . 2]" 1
27 2 11 LEU QB 2 11 LEU MD1 2.830 . 3.860 2.096 2.088 2.108 . 0 0 "[ . 1 . 2]" 1
28 2 11 LEU QB 2 11 LEU MD2 2.830 . 3.860 2.326 2.227 2.430 . 0 0 "[ . 1 . 2]" 1
29 2 12 ARG QB 2 13 LYS H 2.910 . 3.330 2.398 2.201 3.487 0.157 8 0 "[ . 1 . 2]" 1
30 2 12 ARG QG 2 13 LYS H 3.210 . 4.620 3.886 1.952 4.341 . 0 0 "[ . 1 . 2]" 1
31 2 12 ARG QD 2 13 LYS H 3.380 . 4.220 4.051 3.244 5.031 0.811 17 2 "[ . 1 - . + 2]" 1
32 2 12 ARG HA 2 12 ARG QD 3.650 . 4.680 3.915 3.144 4.318 . 0 0 "[ . 1 . 2]" 1
33 2 12 ARG HA 2 12 ARG QG 2.700 . 3.600 2.360 2.000 3.338 . 0 0 "[ . 1 . 2]" 1
34 2 13 LYS HA 2 13 LYS QB 2.345 . 2.890 2.367 2.171 2.451 . 0 0 "[ . 1 . 2]" 1
35 2 13 LYS QE 2 13 LYS QG 2.700 . 3.600 2.312 2.043 2.846 . 0 0 "[ . 1 . 2]" 1
36 2 13 LYS QG 2 14 ILE H 3.175 . 3.980 3.920 2.138 4.248 0.268 8 0 "[ . 1 . 2]" 1
37 2 13 LYS QE 2 14 ILE H 3.415 . 5.030 5.097 4.086 6.085 1.055 14 6 "[ * * 1* +- *2]" 1
38 2 13 LYS QB 2 13 LYS QE 2.815 . 3.830 2.725 1.864 3.533 . 0 0 "[ . 1 . 2]" 1
39 2 13 LYS QD 2 13 LYS QE 2.255 . 2.710 2.068 1.987 2.090 . 0 0 "[ . 1 . 2]" 1
40 2 14 ILE HB 2 14 ILE MD 2.670 . 3.540 2.433 2.365 3.234 . 0 0 "[ . 1 . 2]" 1
41 2 14 ILE MD 2 14 ILE MG 2.350 . 2.900 1.979 1.943 2.019 . 0 0 "[ . 1 . 2]" 1
42 2 14 ILE QG 2 14 ILE MG 2.935 . 4.070 2.288 2.262 2.324 . 0 0 "[ . 1 . 2]" 1
43 2 17 LYS QE 2 18 VAL H 3.440 . 5.080 4.814 3.102 5.966 0.886 4 1 "[ +. 1 . 2]" 1
44 2 17 LYS H 2 17 LYS QE 3.140 . 4.480 4.684 3.836 5.576 1.096 19 5 "[ -.* 1 .* +*]" 1
45 2 17 LYS HA 2 17 LYS QG 2.570 . 3.340 2.623 2.052 3.222 . 0 0 "[ . 1 . 2]" 1
46 2 17 LYS QE 2 17 LYS QG 2.500 . 3.200 2.407 1.888 2.885 . 0 0 "[ . 1 . 2]" 1
47 2 17 LYS HA 2 17 LYS QE 2.980 . 4.160 3.354 1.910 5.070 0.910 20 1 "[ . 1 . +]" 1
48 2 19 TYR QD 2 20 CYS QB 3.475 . 4.330 3.661 3.081 4.436 0.106 19 0 "[ . 1 . 2]" 1
49 2 20 CYS QB 2 21 THR H 3.020 . 3.700 2.839 2.471 3.633 . 0 0 "[ . 1 . 2]" 1
50 2 20 CYS H 2 20 CYS QB 2.700 . 2.980 2.356 2.209 2.530 . 0 0 "[ . 1 . 2]" 1
51 2 24 ALA H 2 24 ALA MB 2.345 . 2.890 2.295 2.241 2.316 . 0 0 "[ . 1 . 2]" 1
52 2 25 PRO QB 2 26 ASP H 3.095 . 3.760 3.553 1.831 4.013 0.253 8 0 "[ . 1 . 2]" 1
53 2 25 PRO QG 2 26 ASP H 3.010 . 4.220 4.009 2.563 4.807 0.587 17 2 "[ . 1 - . + 2]" 1
54 2 2 GLU H 2 2 GLU HA 2.370 . 2.940 2.912 2.836 2.948 0.008 6 0 "[ . 1 . 2]" 1
55 2 2 GLU H 2 2 GLU QB 2.945 . 3.580 2.699 2.094 3.257 . 0 0 "[ . 1 . 2]" 1
56 2 2 GLU H 2 2 GLU QG 3.060 . 4.320 3.198 2.098 4.405 0.085 1 0 "[ . 1 . 2]" 1
57 2 2 GLU HA 2 2 GLU QG 2.710 . 3.130 2.889 2.189 3.516 0.386 13 0 "[ . 1 . 2]" 1
58 2 3 LEU HA 2 3 LEU HG 2.745 . 3.690 2.843 2.197 3.704 0.014 20 0 "[ . 1 . 2]" 1
59 2 3 LEU HA 2 4 PRO QD 2.805 . 3.300 1.948 1.790 2.222 0.010 18 0 "[ . 1 . 2]" 1
60 2 3 LEU H 2 3 LEU QB 2.845 . 3.370 2.322 2.136 2.952 . 0 0 "[ . 1 . 2]" 1
61 2 4 PRO HA 2 5 PRO QD 2.390 . 2.590 1.936 1.788 2.212 0.012 19 0 "[ . 1 . 2]" 1
62 2 4 PRO QB 2 6 GLU H 3.350 . 4.220 2.768 2.376 3.195 . 0 0 "[ . 1 . 2]" 1
63 2 13 LYS H 2 14 ILE HB 3.440 . 5.080 4.908 4.697 5.144 0.064 11 0 "[ . 1 . 2]" 1
64 2 22 TRP HA 2 24 ALA MB 3.650 . 5.500 5.199 4.252 6.576 1.076 11 4 "[ . * *+ . - 2]" 1
65 2 7 PHE H 2 8 ALA H 2.500 . 3.200 2.705 2.608 2.846 . 0 0 "[ . 1 . 2]" 1
66 2 8 ALA H 2 9 ALA H 2.565 . 3.330 2.598 2.412 2.800 . 0 0 "[ . 1 . 2]" 1
67 2 10 GLN H 2 11 LEU H 2.420 . 3.040 2.808 2.624 2.968 . 0 0 "[ . 1 . 2]" 1
68 2 11 LEU H 2 12 ARG H 2.740 . 3.680 2.722 2.601 2.912 . 0 0 "[ . 1 . 2]" 1
69 2 12 ARG H 2 13 LYS H 2.700 . 3.600 2.770 2.662 2.965 . 0 0 "[ . 1 . 2]" 1
70 2 13 LYS H 2 14 ILE H 2.725 . 3.650 2.734 2.606 2.859 . 0 0 "[ . 1 . 2]" 1
71 2 14 ILE H 2 15 GLY H 2.725 . 3.650 2.701 2.598 2.836 . 0 0 "[ . 1 . 2]" 1
72 2 15 GLY H 2 16 ASP H 2.825 . 3.850 2.844 2.749 2.921 . 0 0 "[ . 1 . 2]" 1
73 2 17 LYS H 2 18 VAL H 2.635 . 3.470 2.749 2.579 2.904 . 0 0 "[ . 1 . 2]" 1
74 2 18 VAL H 2 19 TYR H 3.115 . 4.430 2.759 2.674 2.872 . 0 0 "[ . 1 . 2]" 1
75 2 19 TYR H 2 20 CYS H 2.800 . 3.800 2.799 2.664 2.901 . 0 0 "[ . 1 . 2]" 1
76 2 20 CYS H 2 21 THR H 2.670 . 3.540 2.618 2.535 2.737 . 0 0 "[ . 1 . 2]" 1
77 2 21 THR H 2 22 TRP H 2.630 . 3.460 2.676 2.478 2.859 . 0 0 "[ . 1 . 2]" 1
78 2 22 TRP H 2 23 SER H 2.660 . 3.520 2.445 2.355 2.550 . 0 0 "[ . 1 . 2]" 1
79 2 23 SER H 2 24 ALA H 2.925 . 4.050 2.716 2.469 3.508 . 0 0 "[ . 1 . 2]" 1
80 2 6 GLU H 2 7 PHE H 2.870 . 3.940 2.502 2.208 2.747 . 0 0 "[ . 1 . 2]" 1
81 2 6 GLU H 2 8 ALA H 3.585 . 5.370 4.187 3.633 4.649 . 0 0 "[ . 1 . 2]" 1
82 2 9 ALA H 2 10 GLN H 2.425 . 3.050 2.637 2.540 2.779 . 0 0 "[ . 1 . 2]" 1
83 2 14 ILE H 2 16 ASP H 3.395 . 4.990 4.331 4.073 4.503 . 0 0 "[ . 1 . 2]" 1
84 2 6 GLU HA 2 8 ALA H 2.905 . 4.010 4.160 3.809 4.502 0.492 8 0 "[ . 1 . 2]" 1
85 2 8 ALA HA 2 10 GLN H 3.260 . 4.720 4.531 4.236 4.814 0.094 10 0 "[ . 1 . 2]" 1
86 2 21 THR HA 2 23 SER H 3.025 . 4.250 4.501 4.056 4.770 0.520 17 2 "[ . 1 - . + 2]" 1
87 2 7 PHE QD 2 8 ALA H 3.145 . 4.490 2.096 1.725 3.192 0.075 18 0 "[ . 1 . 2]" 1
88 2 7 PHE QD 2 9 ALA H 3.395 . 4.990 4.532 4.086 5.575 0.585 1 1 "[+ . 1 . 2]" 1
89 2 7 PHE H 2 7 PHE QE 3.190 . 4.580 3.988 3.662 4.229 . 0 0 "[ . 1 . 2]" 1
90 2 7 PHE QE 2 8 ALA H 3.580 . 5.360 3.750 3.442 5.169 . 0 0 "[ . 1 . 2]" 1
91 2 6 GLU H 2 6 GLU QB 2.615 . 3.430 2.318 2.053 2.751 . 0 0 "[ . 1 . 2]" 1
92 2 6 GLU QB 2 7 PHE H 2.690 . 3.580 2.921 2.145 3.713 0.133 10 0 "[ . 1 . 2]" 1
93 2 8 ALA H 2 8 ALA MB 2.395 . 2.990 2.235 2.144 2.257 . 0 0 "[ . 1 . 2]" 1
94 2 9 ALA MB 2 10 GLN QE 2.815 . 3.830 3.629 3.007 4.043 0.213 10 0 "[ . 1 . 2]" 1
95 2 11 LEU H 2 11 LEU QB 2.755 . 3.710 2.391 2.225 2.496 . 0 0 "[ . 1 . 2]" 1
96 2 11 LEU H 2 11 LEU HG 2.395 . 2.990 2.420 2.203 2.791 . 0 0 "[ . 1 . 2]" 1
97 2 11 LEU QB 2 12 ARG H 3.005 . 3.630 2.677 2.536 2.868 . 0 0 "[ . 1 . 2]" 1
98 2 12 ARG H 2 12 ARG QG 3.085 . 4.370 3.584 2.237 3.962 . 0 0 "[ . 1 . 2]" 1
99 2 12 ARG H 2 12 ARG QB 2.850 . 3.300 2.211 2.071 2.663 . 0 0 "[ . 1 . 2]" 1
100 2 13 LYS H 2 13 LYS QB 2.335 . 2.870 2.447 2.287 2.601 . 0 0 "[ . 1 . 2]" 1
101 2 13 LYS H 2 13 LYS QD 2.970 . 4.140 3.729 2.712 4.543 0.403 8 0 "[ . 1 . 2]" 1
102 2 13 LYS H 2 13 LYS QG 2.820 . 3.350 2.247 1.896 2.667 . 0 0 "[ . 1 . 2]" 1
103 2 13 LYS QB 2 14 ILE H 2.605 . 3.410 2.602 2.294 3.557 0.147 13 0 "[ . 1 . 2]" 1
104 2 14 ILE H 2 14 ILE HB 2.705 . 3.610 2.508 2.350 2.687 . 0 0 "[ . 1 . 2]" 1
105 2 14 ILE H 2 14 ILE MG 2.765 . 3.730 3.772 3.724 3.799 0.069 20 0 "[ . 1 . 2]" 1
106 2 12 ARG H 2 14 ILE MD 3.525 . 5.250 5.296 4.960 5.958 0.708 20 1 "[ . 1 . +]" 1
107 2 14 ILE MG 2 15 GLY H 2.910 . 4.020 3.302 2.937 3.540 . 0 0 "[ . 1 . 2]" 1
108 2 14 ILE HB 2 15 GLY H 2.860 . 3.920 2.567 2.328 2.672 . 0 0 "[ . 1 . 2]" 1
109 2 16 ASP H 2 16 ASP QB 2.705 . 3.610 2.424 2.210 2.678 . 0 0 "[ . 1 . 2]" 1
110 2 16 ASP QB 2 17 LYS H 2.975 . 4.150 2.619 2.345 2.965 . 0 0 "[ . 1 . 2]" 1
111 2 17 LYS H 2 17 LYS QB 2.550 . 3.300 2.194 2.047 2.258 . 0 0 "[ . 1 . 2]" 1
112 2 17 LYS QB 2 18 VAL H 2.965 . 3.530 2.416 2.249 2.621 . 0 0 "[ . 1 . 2]" 1
113 2 17 LYS QD 2 18 VAL H 3.460 . 5.120 4.449 3.594 5.060 . 0 0 "[ . 1 . 2]" 1
114 2 18 VAL H 2 18 VAL HB 2.735 . 3.670 2.430 2.273 2.578 . 0 0 "[ . 1 . 2]" 1
115 2 18 VAL HB 2 19 TYR H 2.900 . 4.000 2.560 2.434 2.710 . 0 0 "[ . 1 . 2]" 1
116 2 19 TYR H 2 19 TYR QB 2.930 . 3.530 2.090 2.022 2.151 . 0 0 "[ . 1 . 2]" 1
117 2 19 TYR H 2 19 TYR QD 2.945 . 4.090 3.856 3.398 4.099 0.009 8 0 "[ . 1 . 2]" 1
118 2 19 TYR QD 2 20 CYS H 2.920 . 4.040 2.886 2.663 3.254 . 0 0 "[ . 1 . 2]" 1
119 2 19 TYR QE 2 20 CYS H 3.205 . 4.610 4.605 4.221 4.978 0.368 19 0 "[ . 1 . 2]" 1
120 2 19 TYR QB 2 20 CYS H 2.965 . 3.530 2.799 2.522 3.147 . 0 0 "[ . 1 . 2]" 1
121 2 19 TYR QD 2 21 THR H 3.455 . 5.110 5.181 5.038 5.369 0.259 17 0 "[ . 1 . 2]" 1
122 2 21 THR H 2 21 THR HB 2.550 . 3.300 2.551 2.376 2.735 . 0 0 "[ . 1 . 2]" 1
123 2 21 THR HB 2 22 TRP H 2.825 . 3.850 2.658 2.418 2.837 . 0 0 "[ . 1 . 2]" 1
124 2 22 TRP H 2 22 TRP QB 2.580 . 3.360 2.331 2.266 2.404 . 0 0 "[ . 1 . 2]" 1
125 2 21 THR MG 2 23 SER H 3.255 . 4.710 5.077 4.776 5.345 0.635 17 5 "[ - . 1 * .*+ *]" 1
126 2 20 CYS H 2 22 TRP H 3.325 . 4.850 4.319 4.169 4.558 . 0 0 "[ . 1 . 2]" 1
127 2 22 TRP H 2 22 TRP HE1 3.570 . 5.340 5.089 4.851 5.364 0.024 16 0 "[ . 1 . 2]" 1
128 2 13 LYS H 2 15 GLY H 3.390 . 4.980 4.196 3.923 4.402 . 0 0 "[ . 1 . 2]" 1
129 2 23 SER H 2 23 SER QB 2.690 . 3.120 2.419 2.275 2.771 . 0 0 "[ . 1 . 2]" 1
130 2 7 PHE H 2 7 PHE QD 2.755 . 3.710 2.802 2.270 3.018 . 0 0 "[ . 1 . 2]" 1
131 2 22 TRP QB 2 23 SER H 3.275 . 4.750 2.902 2.614 3.244 . 0 0 "[ . 1 . 2]" 1
132 2 22 TRP QB 2 22 TRP HE3 2.890 . 3.980 2.701 2.598 2.836 . 0 0 "[ . 1 . 2]" 1
133 2 7 PHE QD 2 8 ALA MB 2.955 . 4.110 2.656 2.344 4.002 . 0 0 "[ . 1 . 2]" 1
134 2 7 PHE QE 2 8 ALA MB 3.185 . 4.570 3.235 2.730 5.655 1.085 1 1 "[+ . 1 . 2]" 1
135 2 19 TYR HA 2 19 TYR QD 2.680 . 3.560 3.009 2.584 3.370 . 0 0 "[ . 1 . 2]" 1
136 2 14 ILE HA 2 14 ILE MG 2.595 . 3.390 2.457 2.374 2.593 . 0 0 "[ . 1 . 2]" 1
137 2 21 THR HA 2 21 THR MG 2.335 . 2.870 2.394 2.301 2.557 . 0 0 "[ . 1 . 2]" 1
138 2 3 LEU QD 2 4 PRO QB 3.400 . 5.000 4.751 3.734 5.620 0.620 3 1 "[ + . 1 . 2]" 1
139 2 3 LEU QD 2 4 PRO QD 2.315 . 2.830 2.345 1.771 3.456 0.626 3 2 "[ + . 1 . -]" 1
140 2 5 PRO QB 2 7 PHE QE 2.960 . 4.120 4.412 3.880 5.110 0.990 1 6 "[+ .****1 . - 2]" 1
141 2 5 PRO QD 2 6 GLU H 2.945 . 4.090 3.477 3.001 3.985 . 0 0 "[ . 1 . 2]" 1
142 2 7 PHE QB 2 8 ALA H 2.565 . 3.330 3.298 2.588 3.542 0.212 18 0 "[ . 1 . 2]" 1
143 2 10 GLN HA 2 10 GLN QE 3.430 . 5.060 3.797 3.002 4.222 . 0 0 "[ . 1 . 2]" 1
144 2 10 GLN QB 2 11 LEU QD 3.030 . 4.260 3.553 3.084 4.097 . 0 0 "[ . 1 . 2]" 1
145 2 10 GLN QE 2 10 GLN QG 2.435 . 3.070 2.237 2.105 2.646 . 0 0 "[ . 1 . 2]" 1
146 2 11 LEU H 2 11 LEU QD 2.485 . 3.170 3.107 2.945 3.331 0.161 11 0 "[ . 1 . 2]" 1
147 2 11 LEU QB 2 11 LEU QD 2.230 . 2.660 1.951 1.917 1.978 . 0 0 "[ . 1 . 2]" 1
148 2 14 ILE H 2 14 ILE QG 2.640 . 3.480 2.188 2.004 2.496 . 0 0 "[ . 1 . 2]" 1
149 2 14 ILE HA 2 14 ILE QG 2.670 . 3.540 2.424 2.313 3.033 . 0 0 "[ . 1 . 2]" 1
150 2 18 VAL H 2 18 VAL QG 2.415 . 3.030 2.211 1.948 2.453 . 0 0 "[ . 1 . 2]" 1
151 2 18 VAL HA 2 18 VAL QG 2.360 . 2.920 2.125 2.106 2.137 . 0 0 "[ . 1 . 2]" 1
152 2 18 VAL QG 2 19 TYR H 2.715 . 3.630 3.019 2.714 3.193 . 0 0 "[ . 1 . 2]" 1
153 2 23 SER QB 2 24 ALA H 2.905 . 4.010 3.094 2.030 4.032 0.022 19 0 "[ . 1 . 2]" 1
154 2 11 LEU HA 2 14 ILE H 3.085 . 4.370 3.521 3.356 3.944 . 0 0 "[ . 1 . 2]" 1
155 2 14 ILE HA 2 17 LYS QB 3.030 . 3.740 2.541 2.179 2.981 . 0 0 "[ . 1 . 2]" 1
156 2 15 GLY QA 2 18 VAL HB 3.335 . 4.260 2.818 2.407 3.270 . 0 0 "[ . 1 . 2]" 1
157 2 18 VAL HA 2 21 THR H 3.150 . 4.500 3.431 3.213 3.590 . 0 0 "[ . 1 . 2]" 1
158 2 16 ASP HA 2 19 TYR QB 3.260 . 4.120 2.584 2.145 3.279 . 0 0 "[ . 1 . 2]" 1
159 2 18 VAL HA 2 21 THR HB 3.225 . 4.650 2.655 2.424 2.882 . 0 0 "[ . 1 . 2]" 1
160 2 19 TYR HA 2 22 TRP QB 3.215 . 4.630 3.276 2.991 3.763 . 0 0 "[ . 1 . 2]" 1
161 2 18 VAL HA 2 22 TRP H 3.425 . 5.050 4.183 3.955 4.409 . 0 0 "[ . 1 . 2]" 1
162 2 20 CYS HA 2 23 SER QB 3.275 . 4.020 3.063 2.435 3.995 . 0 0 "[ . 1 . 2]" 1
163 2 13 LYS HA 2 16 ASP QB 2.910 . 4.020 2.939 2.360 3.327 . 0 0 "[ . 1 . 2]" 1
164 2 11 LEU HA 2 14 ILE HB 3.005 . 4.210 2.550 2.151 2.847 . 0 0 "[ . 1 . 2]" 1
165 2 6 GLU HA 2 9 ALA MB 2.660 . 3.520 2.743 2.281 3.314 . 0 0 "[ . 1 . 2]" 1
166 2 7 PHE HA 2 10 GLN QG 3.350 . 4.240 4.237 3.674 4.618 0.378 16 0 "[ . 1 . 2]" 1
167 2 21 THR HA 2 24 ALA H 3.305 . 4.810 4.280 3.798 5.322 0.512 19 1 "[ . 1 . +2]" 1
168 2 21 THR HA 2 24 ALA MB 2.985 . 4.170 3.845 3.009 4.597 0.427 7 0 "[ . 1 . 2]" 1
169 2 6 GLU HA 2 10 GLN H 3.060 . 4.320 3.973 3.608 4.497 0.177 8 0 "[ . 1 . 2]" 1
170 2 7 PHE HA 2 10 GLN QB 2.745 . 3.690 2.637 2.256 2.964 . 0 0 "[ . 1 . 2]" 1
171 2 9 ALA HA 2 12 ARG QD 3.325 . 4.200 3.344 1.815 4.475 0.275 17 0 "[ . 1 . 2]" 1
172 2 9 ALA HA 2 12 ARG QB 2.950 . 4.100 2.666 2.091 4.397 0.297 8 0 "[ . 1 . 2]" 1
173 2 9 ALA HA 2 13 LYS H 3.025 . 4.250 4.065 3.823 4.378 0.128 8 0 "[ . 1 . 2]" 1
174 2 11 LEU HA 2 14 ILE MD 2.825 . 3.850 2.676 2.177 4.061 0.211 20 0 "[ . 1 . 2]" 1
175 2 7 PHE HA 2 11 LEU MD1 3.615 . 5.430 4.562 3.692 5.052 . 0 0 "[ . 1 . 2]" 1
176 2 17 LYS HA 2 20 CYS H 2.870 . 3.940 3.627 3.453 3.802 . 0 0 "[ . 1 . 2]" 1
177 2 17 LYS QG 2 20 CYS H 3.435 . 5.070 5.278 4.806 5.640 0.570 8 4 "[ .* + 1 .* - 2]" 1
178 2 18 VAL HA 2 22 TRP HE1 3.265 . 4.730 4.415 4.115 4.715 . 0 0 "[ . 1 . 2]" 1
179 2 19 TYR HA 2 22 TRP H 3.230 . 4.660 3.644 3.417 3.840 . 0 0 "[ . 1 . 2]" 1
180 2 20 CYS HA 2 23 SER H 3.045 . 4.290 3.546 3.265 3.740 . 0 0 "[ . 1 . 2]" 1
181 2 4 PRO QD 2 7 PHE QD 3.235 . 4.670 4.187 2.902 5.163 0.493 6 0 "[ . 1 . 2]" 1
182 2 10 GLN HA 2 14 ILE H 2.830 . 3.860 3.936 3.618 4.184 0.324 13 0 "[ . 1 . 2]" 1
183 2 10 GLN HA 2 14 ILE MD 3.065 . 4.330 4.152 3.415 4.508 0.178 15 0 "[ . 1 . 2]" 1
184 2 14 ILE MG 2 17 LYS QG 3.430 . 5.060 4.638 3.626 5.572 0.512 18 1 "[ . 1 . + 2]" 1
185 2 7 PHE QD 2 11 LEU MD1 2.980 . 4.160 4.119 3.205 4.609 0.449 1 0 "[ . 1 . 2]" 1
186 2 3 LEU HG 2 7 PHE QD 3.250 . 4.700 4.229 2.532 5.330 0.630 5 7 "[** + * 1* -*. 2]" 1
187 2 3 LEU QB 2 7 PHE QE 3.650 . 5.500 2.376 1.759 3.979 0.041 5 0 "[ . 1 . 2]" 1
188 2 3 LEU HA 2 7 PHE QE 3.445 . 5.090 3.830 2.487 5.207 0.117 12 0 "[ . 1 . 2]" 1
189 2 3 LEU HA 2 7 PHE QD 3.650 . 5.500 5.111 3.465 6.103 0.603 20 3 "[ .* 1 . -+]" 1
190 2 3 LEU QB 2 7 PHE QD 3.445 . 4.440 4.082 2.054 5.057 0.617 1 4 "[+ .* * 1 . -2]" 1
191 2 7 PHE HA 2 11 LEU MD2 3.615 . 5.430 4.988 3.876 5.633 0.203 11 0 "[ . 1 . 2]" 1
192 2 7 PHE QB 2 11 LEU MD2 3.640 . 5.480 4.527 3.956 5.187 . 0 0 "[ . 1 . 2]" 1
193 2 7 PHE QB 2 11 LEU MD1 3.640 . 5.480 3.320 2.644 3.863 . 0 0 "[ . 1 . 2]" 1
194 2 9 ALA HA 2 12 ARG QG 3.390 . 4.980 4.080 2.407 4.760 . 0 0 "[ . 1 . 2]" 1
195 2 18 VAL HB 2 22 TRP HE1 3.605 . 5.410 5.361 5.039 5.553 0.143 5 0 "[ . 1 . 2]" 1
196 2 6 GLU H 2 9 ALA H 3.570 . 5.340 4.977 4.470 5.620 0.280 4 0 "[ . 1 . 2]" 1
197 2 13 LYS H 2 16 ASP H 3.455 . 5.110 4.831 4.639 4.991 . 0 0 "[ . 1 . 2]" 1
198 2 6 GLU HA 2 9 ALA H 2.790 . 3.780 3.352 2.973 3.616 . 0 0 "[ . 1 . 2]" 1
199 2 7 PHE HA 2 10 GLN H 2.875 . 3.950 3.566 3.423 3.840 . 0 0 "[ . 1 . 2]" 1
200 2 9 ALA HA 2 12 ARG H 3.040 . 4.280 3.573 3.319 3.944 . 0 0 "[ . 1 . 2]" 1
201 2 12 ARG HA 2 15 GLY H 3.340 . 4.880 3.617 3.169 3.909 . 0 0 "[ . 1 . 2]" 1
202 2 12 ARG HA 2 16 ASP H 3.145 . 4.490 4.112 3.829 4.351 . 0 0 "[ . 1 . 2]" 1
203 2 13 LYS HA 2 16 ASP H 2.900 . 4.000 3.581 3.227 3.851 . 0 0 "[ . 1 . 2]" 1
204 2 14 ILE HA 2 17 LYS H 2.890 . 3.980 3.534 3.371 3.671 . 0 0 "[ . 1 . 2]" 1
205 2 14 ILE HA 2 18 VAL H 3.245 . 4.690 3.806 3.480 4.012 . 0 0 "[ . 1 . 2]" 1
206 2 15 GLY QA 2 18 VAL H 3.280 . 4.760 3.555 3.364 3.896 . 0 0 "[ . 1 . 2]" 1
207 2 16 ASP HA 2 19 TYR H 3.105 . 4.410 3.681 3.449 3.998 . 0 0 "[ . 1 . 2]" 1
208 2 16 ASP HA 2 20 CYS H 3.050 . 4.300 3.968 3.526 4.289 . 0 0 "[ . 1 . 2]" 1
209 2 19 TYR HA 2 23 SER H 3.275 . 4.750 4.091 3.802 4.320 . 0 0 "[ . 1 . 2]" 1
210 2 20 CYS HA 2 24 ALA H 3.565 . 5.330 4.221 2.981 5.732 0.402 19 0 "[ . 1 . 2]" 1
211 2 7 PHE QD 2 10 GLN H 3.605 . 5.410 5.518 5.168 6.000 0.590 8 1 "[ . + 1 . 2]" 1
212 2 6 GLU HA 2 10 GLN QE 3.285 . 4.770 3.797 2.974 4.504 . 0 0 "[ . 1 . 2]" 1
213 2 11 LEU H 2 14 ILE MD 3.200 . 4.600 4.098 3.668 5.138 0.538 20 1 "[ . 1 . +]" 1
214 2 14 ILE MG 2 17 LYS H 3.300 . 4.800 4.709 4.463 4.828 0.028 5 0 "[ . 1 . 2]" 1
215 2 14 ILE MG 2 18 VAL H 3.190 . 4.580 3.706 3.555 4.027 . 0 0 "[ . 1 . 2]" 1
216 2 7 PHE HA 2 11 LEU H 2.995 . 4.190 3.840 3.263 4.224 0.034 14 0 "[ . 1 . 2]" 1
217 2 3 LEU MD1 2 7 PHE QD 2.820 . 3.840 3.488 2.169 4.377 0.537 8 2 "[ .- + 1 . 2]" 1
218 2 3 LEU MD2 2 7 PHE QD 2.820 . 3.840 3.101 2.074 4.273 0.433 16 0 "[ . 1 . 2]" 1
219 2 3 LEU MD1 2 7 PHE QE 2.725 . 3.650 2.844 1.754 3.825 0.175 9 0 "[ . 1 . 2]" 1
220 2 3 LEU MD2 2 7 PHE QE 2.725 . 3.650 2.461 1.752 4.070 0.420 16 0 "[ . 1 . 2]" 1
221 2 3 LEU HG 2 7 PHE QE 3.100 . 4.400 2.957 1.641 4.623 0.223 15 0 "[ . 1 . 2]" 1
222 2 4 PRO QG 2 7 PHE QD 2.960 . 4.120 4.404 3.372 4.596 0.476 9 0 "[ . 1 . 2]" 1
223 2 16 ASP HA 2 19 TYR QE 3.080 . 4.360 4.563 3.808 4.898 0.538 19 1 "[ . 1 . +2]" 1
224 2 16 ASP HA 2 19 TYR QD 3.035 . 4.270 2.574 2.011 2.914 . 0 0 "[ . 1 . 2]" 1
225 2 3 LEU QD 2 7 PHE QB 3.090 . 4.380 3.971 2.860 4.850 0.470 3 0 "[ . 1 . 2]" 1
226 2 3 LEU QD 2 7 PHE QD 2.550 . 3.300 2.636 2.069 3.699 0.399 6 0 "[ . 1 . 2]" 1
227 2 4 PRO QB 2 7 PHE QE 3.355 . 4.910 5.121 4.338 5.426 0.516 10 2 "[ . + - 2]" 1
228 2 7 PHE HA 2 11 LEU QD 2.975 . 4.150 4.204 3.364 4.580 0.430 14 0 "[ . 1 . 2]" 1
229 2 7 PHE QB 2 10 GLN QB 2.885 . 3.970 4.173 3.905 4.461 0.491 16 0 "[ . 1 . 2]" 1
230 2 7 PHE QB 2 11 LEU QD 2.565 . 3.330 3.229 2.607 3.693 0.363 12 0 "[ . 1 . 2]" 1
231 2 14 ILE MG 2 17 LYS QB 2.945 . 4.090 3.684 3.325 4.033 . 0 0 "[ . 1 . 2]" 1
232 2 15 GLY QA 2 19 TYR H 3.485 . 5.170 3.700 3.464 3.939 . 0 0 "[ . 1 . 2]" 1
233 2 17 LYS HA 2 20 CYS QB 2.760 . 3.720 2.945 2.423 4.055 0.335 6 0 "[ . 1 . 2]" 1
234 2 18 VAL QG 2 21 THR H 3.070 . 4.340 4.275 4.097 4.432 0.092 7 0 "[ . 1 . 2]" 1
235 2 18 VAL QG 2 22 TRP H 3.125 . 4.450 3.923 3.763 4.065 . 0 0 "[ . 1 . 2]" 1
236 2 18 VAL QG 2 22 TRP HE1 2.775 . 3.750 2.308 2.060 2.478 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 28
_Distance_constraint_stats_list.Viol_count 243
_Distance_constraint_stats_list.Viol_total 469.997
_Distance_constraint_stats_list.Viol_max 0.325
_Distance_constraint_stats_list.Viol_rms 0.0710
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0420
_Distance_constraint_stats_list.Viol_average_violations_only 0.0967
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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
2 6 GLU 1.416 0.255 8 0 "[ . 1 . 2]"
2 7 PHE 3.204 0.221 14 0 "[ . 1 . 2]"
2 8 ALA 3.483 0.260 20 0 "[ . 1 . 2]"
2 9 ALA 1.660 0.285 13 0 "[ . 1 . 2]"
2 10 GLN 1.772 0.255 8 0 "[ . 1 . 2]"
2 11 LEU 3.644 0.221 14 0 "[ . 1 . 2]"
2 12 ARG 5.637 0.260 20 0 "[ . 1 . 2]"
2 13 LYS 2.648 0.285 13 0 "[ . 1 . 2]"
2 14 ILE 1.010 0.076 12 0 "[ . 1 . 2]"
2 15 GLY 0.923 0.212 16 0 "[ . 1 . 2]"
2 16 ASP 4.212 0.258 7 0 "[ . 1 . 2]"
2 17 LYS 3.368 0.258 14 0 "[ . 1 . 2]"
2 18 VAL 2.496 0.196 8 0 "[ . 1 . 2]"
2 19 TYR 2.865 0.325 18 0 "[ . 1 . 2]"
2 20 CYS 2.059 0.228 18 0 "[ . 1 . 2]"
2 21 THR 2.380 0.258 14 0 "[ . 1 . 2]"
2 22 TRP 1.842 0.196 8 0 "[ . 1 . 2]"
2 23 SER 2.382 0.325 18 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 2 6 GLU O 2 10 GLN H 1.900 . 2.000 1.890 1.765 2.255 0.255 8 0 "[ . 1 . 2]" 2
2 2 6 GLU O 2 10 GLN N 2.850 2.700 3.000 2.839 2.676 3.223 0.223 8 0 "[ . 1 . 2]" 2
3 2 7 PHE O 2 11 LEU H 1.900 . 2.000 2.027 1.740 2.221 0.221 14 0 "[ . 1 . 2]" 2
4 2 7 PHE O 2 11 LEU N 2.850 2.700 3.000 2.985 2.699 3.202 0.202 14 0 "[ . 1 . 2]" 2
5 2 8 ALA O 2 12 ARG H 1.900 . 2.000 2.106 1.864 2.260 0.260 20 0 "[ . 1 . 2]" 2
6 2 8 ALA O 2 12 ARG N 2.850 2.700 3.000 2.986 2.758 3.167 0.167 20 0 "[ . 1 . 2]" 2
7 2 9 ALA O 2 13 LYS H 1.900 . 2.000 1.968 1.742 2.285 0.285 13 0 "[ . 1 . 2]" 2
8 2 9 ALA O 2 13 LYS N 2.850 2.700 3.000 2.931 2.712 3.259 0.259 13 0 "[ . 1 . 2]" 2
9 2 10 GLN O 2 14 ILE H 1.900 . 2.000 1.840 1.732 2.028 0.068 17 0 "[ . 1 . 2]" 2
10 2 10 GLN O 2 14 ILE N 2.850 2.700 3.000 2.799 2.686 2.987 0.014 8 0 "[ . 1 . 2]" 2
11 2 11 LEU O 2 15 GLY H 1.900 . 2.000 1.889 1.791 2.212 0.212 16 0 "[ . 1 . 2]" 2
12 2 11 LEU O 2 15 GLY N 2.850 2.700 3.000 2.807 2.712 3.016 0.016 10 0 "[ . 1 . 2]" 2
13 2 12 ARG O 2 16 ASP H 1.900 . 2.000 2.002 1.791 2.258 0.258 7 0 "[ . 1 . 2]" 2
14 2 12 ARG O 2 16 ASP N 2.850 2.700 3.000 2.971 2.769 3.227 0.227 7 0 "[ . 1 . 2]" 2
15 2 13 LYS O 2 17 LYS H 1.900 . 2.000 1.985 1.798 2.180 0.180 15 0 "[ . 1 . 2]" 2
16 2 13 LYS O 2 17 LYS N 2.850 2.700 3.000 2.902 2.700 3.121 0.121 4 0 "[ . 1 . 2]" 2
17 2 14 ILE O 2 18 VAL H 1.900 . 2.000 1.786 1.724 1.941 0.076 12 0 "[ . 1 . 2]" 2
18 2 14 ILE O 2 18 VAL N 2.850 2.700 3.000 2.757 2.674 2.911 0.026 18 0 "[ . 1 . 2]" 2
19 2 15 GLY O 2 19 TYR H 1.900 . 2.000 1.906 1.780 2.165 0.165 7 0 "[ . 1 . 2]" 2
20 2 15 GLY O 2 19 TYR N 2.850 2.700 3.000 2.861 2.733 3.129 0.129 7 0 "[ . 1 . 2]" 2
21 2 16 ASP O 2 20 CYS H 1.900 . 2.000 2.034 1.797 2.228 0.228 18 0 "[ . 1 . 2]" 2
22 2 16 ASP O 2 20 CYS N 2.850 2.700 3.000 2.962 2.753 3.157 0.157 18 0 "[ . 1 . 2]" 2
23 2 17 LYS O 2 21 THR H 1.900 . 2.000 2.029 1.758 2.258 0.258 14 0 "[ . 1 . 2]" 2
24 2 17 LYS O 2 21 THR N 2.850 2.700 3.000 2.876 2.663 3.161 0.161 3 0 "[ . 1 . 2]" 2
25 2 18 VAL O 2 22 TRP H 1.900 . 2.000 2.058 1.915 2.196 0.196 8 0 "[ . 1 . 2]" 2
26 2 18 VAL O 2 22 TRP N 2.850 2.700 3.000 2.976 2.841 3.113 0.113 19 0 "[ . 1 . 2]" 2
27 2 19 TYR O 2 23 SER H 1.900 . 2.000 2.063 1.823 2.325 0.325 18 0 "[ . 1 . 2]" 2
28 2 19 TYR O 2 23 SER N 2.850 2.700 3.000 2.936 2.716 3.129 0.129 2 0 "[ . 1 . 2]" 2
stop_
save_
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