NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
511350 |
2l1o   |
17091 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l1o
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 215
_Distance_constraint_stats_list.Viol_count 998
_Distance_constraint_stats_list.Viol_total 5522.662
_Distance_constraint_stats_list.Viol_max 1.160
_Distance_constraint_stats_list.Viol_rms 0.1562
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0642
_Distance_constraint_stats_list.Viol_average_violations_only 0.2767
_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 TRP 1.946 0.265 3 0 "[ . 1 . 2]"
1 3 PRO 2.072 0.265 3 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 4.752 0.472 19 0 "[ . 1 . 2]"
1 7 TYR 5.747 0.535 2 1 "[ + . 1 . 2]"
1 8 THR 6.781 0.489 11 0 "[ . 1 . 2]"
1 9 CYS 27.833 1.015 18 20 [**-**************+**]
1 10 SER 12.164 0.681 20 5 "[ ** . 1 - * +]"
1 11 PHE 31.427 1.015 18 20 [**************-**+**]
1 12 CYS 11.243 0.674 2 4 "[ +* . 1 - * 2]"
1 13 LYS 17.118 0.681 20 3 "[ *- . 1 . +]"
1 14 ARG 7.633 0.748 16 5 "[ * . **1 .+ -]"
1 15 GLU 12.873 0.498 7 0 "[ . 1 . 2]"
1 16 PHE 6.970 0.475 13 0 "[ . 1 . 2]"
1 17 ARG 11.559 0.638 12 5 "[ * * + . - *2]"
1 18 SER 27.568 1.160 6 17 "[ ****+***-** ******2]"
1 19 ALA 13.834 0.886 4 12 "[ * +.****-** *.* * 2]"
1 20 GLN 11.333 0.691 4 16 "[***+** **** -**** *]"
1 21 ALA 21.609 0.691 4 16 "[***+** **** -**** *]"
1 22 LEU 28.781 1.160 6 17 "[ *- *+** ***********]"
1 23 GLY 20.006 0.629 12 3 "[ . 1 +* . -2]"
1 24 GLY 18.359 0.627 6 12 "[*** *+ * * * * * -*]"
1 25 HIS 30.930 0.748 16 7 "[ * . *** *.+ -]"
1 26 MET 53.827 0.627 6 19 "[*****+*-**** *******]"
1 27 ASN 40.961 0.605 15 16 "[ * ****-*** **+* ***]"
1 28 VAL 54.280 0.605 15 19 "[ ***********-*+*****]"
1 29 HIS 45.889 0.786 1 20 [+***********-*******]
1 30 ARG 2.842 0.271 4 0 "[ . 1 . 2]"
1 31 ARG 1.738 0.386 20 0 "[ . 1 . 2]"
1 32 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ARG 1.089 0.386 20 0 "[ . 1 . 2]"
1 34 ALA 0.837 0.248 20 0 "[ . 1 . 2]"
1 35 ARG 3.223 0.555 8 1 "[ . + 1 . 2]"
1 36 LEU 4.405 0.555 8 1 "[ . + 1 . 2]"
1 37 ARG 0.346 0.179 19 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 3 PRO QG 1 7 TYR HA . . 6.380 4.544 2.326 6.502 0.122 11 0 "[ . 1 . 2]" 1
2 1 6 SER HA 1 17 ARG HA . . 2.400 2.638 2.443 2.872 0.472 19 0 "[ . 1 . 2]" 1
3 1 7 TYR HB2 1 22 LEU HB2 . . 5.500 4.593 4.156 5.040 . 0 0 "[ . 1 . 2]" 1
4 1 7 TYR HB2 1 22 LEU HB3 . . 5.500 4.710 4.289 5.330 . 0 0 "[ . 1 . 2]" 1
5 1 7 TYR HB2 1 22 LEU MD1 . . 9.670 2.576 1.834 3.790 . 0 0 "[ . 1 . 2]" 1
6 1 7 TYR HB3 1 22 LEU HB2 . . 5.500 5.449 4.195 6.035 0.535 2 1 "[ + . 1 . 2]" 1
7 1 7 TYR HB3 1 22 LEU HB3 . . 5.500 5.215 4.355 5.810 0.310 11 0 "[ . 1 . 2]" 1
8 1 7 TYR HB3 1 22 LEU MD1 . . 9.670 3.195 1.967 5.008 . 0 0 "[ . 1 . 2]" 1
9 1 7 TYR QD 1 19 ALA MB . . 8.670 4.661 3.412 5.775 . 0 0 "[ . 1 . 2]" 1
10 1 7 TYR QE 1 16 PHE QD . . 9.480 8.359 7.311 9.107 . 0 0 "[ . 1 . 2]" 1
11 1 8 THR HA 1 15 GLU HA . . 2.620 2.959 2.729 3.109 0.489 11 0 "[ . 1 . 2]" 1
12 1 8 THR MG 1 13 LYS HA . . 5.100 2.142 1.658 3.205 . 0 0 "[ . 1 . 2]" 1
13 1 8 THR MG 1 13 LYS HB3 . . 6.530 3.782 3.370 4.655 . 0 0 "[ . 1 . 2]" 1
14 1 8 THR MG 1 13 LYS HB2 . . 6.530 3.094 2.783 3.395 . 0 0 "[ . 1 . 2]" 1
15 1 8 THR MG 1 14 ARG QD . . 7.060 6.270 5.353 6.785 . 0 0 "[ . 1 . 2]" 1
16 1 9 CYS QB 1 16 PHE QD . . 7.210 3.674 3.238 4.366 . 0 0 "[ . 1 . 2]" 1
17 1 9 CYS QB 1 16 PHE QE . . 7.070 2.925 1.924 4.299 . 0 0 "[ . 1 . 2]" 1
18 1 10 SER HA 1 10 SER HB2 . . 2.550 2.147 2.116 2.231 . 0 0 "[ . 1 . 2]" 1
19 1 10 SER HA 1 10 SER HB3 . . 2.550 2.429 2.409 2.504 . 0 0 "[ . 1 . 2]" 1
20 1 10 SER HA 1 13 LYS HB2 . . 4.420 4.712 4.509 5.101 0.681 20 2 "[ - . 1 . +]" 1
21 1 11 PHE HA 1 11 PHE HB2 . . 2.930 2.799 2.732 2.902 . 0 0 "[ . 1 . 2]" 1
22 1 11 PHE HA 1 11 PHE HB3 . . 2.930 2.778 2.540 2.890 . 0 0 "[ . 1 . 2]" 1
23 1 11 PHE QE 1 26 MET ME . . 8.650 4.544 2.538 6.839 . 0 0 "[ . 1 . 2]" 1
24 1 12 CYS HA 1 12 CYS HB2 . . 2.620 2.455 2.416 2.546 . 0 0 "[ . 1 . 2]" 1
25 1 12 CYS HA 1 12 CYS HB3 . . 2.620 2.417 2.332 2.453 . 0 0 "[ . 1 . 2]" 1
26 1 13 LYS HA 1 13 LYS HB3 . . 2.590 2.518 2.392 2.676 0.086 7 0 "[ . 1 . 2]" 1
27 1 13 LYS HA 1 13 LYS HB2 . . 2.620 2.413 2.343 2.491 . 0 0 "[ . 1 . 2]" 1
28 1 14 ARG HA 1 15 GLU QG . . 6.380 4.048 3.434 5.402 . 0 0 "[ . 1 . 2]" 1
29 1 16 PHE H 1 16 PHE QD . . 4.580 2.650 2.268 3.088 . 0 0 "[ . 1 . 2]" 1
30 1 16 PHE QD 1 21 ALA MB . . 6.110 3.922 2.824 4.796 . 0 0 "[ . 1 . 2]" 1
31 1 16 PHE QD 1 22 LEU HA . . 7.620 4.180 3.632 4.910 . 0 0 "[ . 1 . 2]" 1
32 1 18 SER HA 1 18 SER HB2 . . 3.050 2.836 2.446 3.068 0.018 1 0 "[ . 1 . 2]" 1
33 1 18 SER HA 1 18 SER HB3 . . 3.050 2.471 2.329 2.585 . 0 0 "[ . 1 . 2]" 1
34 1 19 ALA HA 1 22 LEU HB2 . . 4.760 3.619 2.897 4.439 . 0 0 "[ . 1 . 2]" 1
35 1 19 ALA HA 1 22 LEU HB3 . . 4.760 3.958 3.057 5.361 0.601 12 1 "[ . 1 + . 2]" 1
36 1 22 LEU HA 1 25 HIS HB3 . . 4.140 2.167 1.963 2.451 . 0 0 "[ . 1 . 2]" 1
37 1 22 LEU HA 1 25 HIS HD2 . . 5.500 4.544 4.304 4.775 . 0 0 "[ . 1 . 2]" 1
38 1 23 GLY HA2 1 26 MET HB2 . . 5.980 3.284 2.916 3.701 . 0 0 "[ . 1 . 2]" 1
39 1 23 GLY HA2 1 26 MET HB3 . . 5.980 3.420 3.187 3.736 . 0 0 "[ . 1 . 2]" 1
40 1 25 HIS HA 1 28 VAL HB . . 3.390 3.172 3.013 3.361 . 0 0 "[ . 1 . 2]" 1
41 1 26 MET HA 1 29 HIS HD2 . . 2.400 2.273 2.242 2.313 . 0 0 "[ . 1 . 2]" 1
42 1 26 MET ME 1 29 HIS HD2 . . 4.610 4.155 2.818 5.076 0.466 20 0 "[ . 1 . 2]" 1
43 1 28 VAL HA 1 28 VAL HB . . 2.490 2.505 2.477 2.538 0.048 5 0 "[ . 1 . 2]" 1
44 1 31 ARG HA 1 33 ARG QG . . 6.380 5.847 4.049 6.766 0.386 20 0 "[ . 1 . 2]" 1
45 1 34 ALA MB 1 36 LEU HA . . 5.940 5.457 4.496 6.188 0.248 20 0 "[ . 1 . 2]" 1
46 1 35 ARG QD 1 36 LEU HG . . 4.670 4.426 3.106 5.225 0.555 8 1 "[ . + 1 . 2]" 1
47 1 36 LEU HA 1 37 ARG QG . . 5.850 5.109 3.903 6.029 0.179 19 0 "[ . 1 . 2]" 1
48 1 2 TRP H 1 3 PRO QG . . 5.600 5.421 4.477 5.865 0.265 3 0 "[ . 1 . 2]" 1
49 1 5 ARG HA 1 6 SER H . . 3.170 2.461 1.905 3.017 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG QD 1 6 SER H . . 6.380 4.642 2.701 6.011 . 0 0 "[ . 1 . 2]" 1
51 1 6 SER HA 1 7 TYR H . . 2.930 2.128 2.007 2.277 . 0 0 "[ . 1 . 2]" 1
52 1 7 TYR H 1 8 THR H . . 4.600 4.491 4.421 4.584 . 0 0 "[ . 1 . 2]" 1
53 1 7 TYR H 1 16 PHE H . . 2.590 2.686 2.560 2.812 0.222 5 0 "[ . 1 . 2]" 1
54 1 7 TYR HA 1 8 THR H . . 2.800 2.187 1.983 2.454 . 0 0 "[ . 1 . 2]" 1
55 1 7 TYR HB2 1 16 PHE H . . 5.500 4.262 3.895 4.699 . 0 0 "[ . 1 . 2]" 1
56 1 7 TYR HB3 1 16 PHE H . . 5.500 4.949 4.549 5.243 . 0 0 "[ . 1 . 2]" 1
57 1 7 TYR QD 1 18 SER HA . . 7.640 5.720 4.662 6.474 . 0 0 "[ . 1 . 2]" 1
58 1 7 TYR QD 1 19 ALA HA . . 7.640 4.566 3.747 5.383 . 0 0 "[ . 1 . 2]" 1
59 1 7 TYR QD 1 22 LEU HB2 . . 7.640 5.546 5.060 6.347 . 0 0 "[ . 1 . 2]" 1
60 1 7 TYR QD 1 22 LEU HB3 . . 7.640 5.748 5.094 6.121 . 0 0 "[ . 1 . 2]" 1
61 1 7 TYR QD 1 22 LEU HG . . 7.640 6.073 4.998 6.428 . 0 0 "[ . 1 . 2]" 1
62 1 7 TYR QE 1 18 SER HA . . 7.630 6.686 4.415 7.706 0.076 3 0 "[ . 1 . 2]" 1
63 1 7 TYR QE 1 19 ALA HA . . 7.630 5.528 4.565 6.141 . 0 0 "[ . 1 . 2]" 1
64 1 7 TYR QE 1 19 ALA MB . . 8.230 4.727 3.917 5.853 . 0 0 "[ . 1 . 2]" 1
65 1 8 THR H 1 8 THR HB . . 3.860 2.764 2.198 3.628 . 0 0 "[ . 1 . 2]" 1
66 1 8 THR HA 1 9 CYS H . . 2.520 2.399 2.269 2.518 . 0 0 "[ . 1 . 2]" 1
67 1 8 THR HA 1 16 PHE H . . 4.660 3.799 3.664 3.940 . 0 0 "[ . 1 . 2]" 1
68 1 8 THR HA 1 16 PHE QD . . 7.620 3.898 3.095 4.485 . 0 0 "[ . 1 . 2]" 1
69 1 8 THR HB 1 9 CYS H . . 4.170 3.517 2.558 4.033 . 0 0 "[ . 1 . 2]" 1
70 1 8 THR MG 1 9 CYS H . . 4.570 2.636 2.159 3.756 . 0 0 "[ . 1 . 2]" 1
71 1 8 THR MG 1 13 LYS H . . 6.530 4.016 3.546 5.191 . 0 0 "[ . 1 . 2]" 1
72 1 9 CYS H 1 9 CYS QB . . 2.730 2.284 2.259 2.298 . 0 0 "[ . 1 . 2]" 1
73 1 9 CYS H 1 10 SER HA . . 4.720 4.383 4.325 4.472 . 0 0 "[ . 1 . 2]" 1
74 1 9 CYS H 1 11 PHE H . . 4.010 4.870 4.752 5.025 1.015 18 20 [**-**************+**] 1
75 1 9 CYS H 1 13 LYS H . . 4.720 4.190 3.853 4.372 . 0 0 "[ . 1 . 2]" 1
76 1 9 CYS H 1 13 LYS HA . . 4.660 3.101 2.512 3.380 . 0 0 "[ . 1 . 2]" 1
77 1 9 CYS H 1 14 ARG H . . 4.480 3.167 2.794 3.378 . 0 0 "[ . 1 . 2]" 1
78 1 9 CYS H 1 15 GLU HA . . 4.760 5.038 4.862 5.258 0.498 7 0 "[ . 1 . 2]" 1
79 1 9 CYS H 1 16 PHE QE . . 7.620 4.441 3.139 5.779 . 0 0 "[ . 1 . 2]" 1
80 1 9 CYS HA 1 10 SER H . . 3.420 3.363 3.279 3.425 0.005 18 0 "[ . 1 . 2]" 1
81 1 9 CYS HA 1 11 PHE H . . 5.040 4.570 4.518 4.653 . 0 0 "[ . 1 . 2]" 1
82 1 9 CYS QB 1 13 LYS H . . 3.900 4.154 3.992 4.395 0.495 2 0 "[ . 1 . 2]" 1
83 1 9 CYS QB 1 14 ARG H . . 4.770 3.489 3.158 3.749 . 0 0 "[ . 1 . 2]" 1
84 1 9 CYS QB 1 25 HIS HD2 . . 5.500 3.472 3.346 3.621 . 0 0 "[ . 1 . 2]" 1
85 1 9 CYS QB 1 29 HIS HD2 . . 5.080 4.002 3.935 4.045 . 0 0 "[ . 1 . 2]" 1
86 1 10 SER H 1 12 CYS H . . 3.830 4.146 3.878 4.504 0.674 2 4 "[ +* . 1 - * 2]" 1
87 1 10 SER HB2 1 11 PHE H . . 3.950 3.696 3.670 3.737 . 0 0 "[ . 1 . 2]" 1
88 1 10 SER HB3 1 11 PHE H . . 3.950 3.714 3.669 3.746 . 0 0 "[ . 1 . 2]" 1
89 1 11 PHE H 1 11 PHE HB2 . . 3.730 1.951 1.790 2.261 . 0 0 "[ . 1 . 2]" 1
90 1 11 PHE H 1 11 PHE HB3 . . 3.730 3.137 2.940 3.459 . 0 0 "[ . 1 . 2]" 1
91 1 11 PHE H 1 12 CYS H . . 3.390 3.141 3.069 3.196 . 0 0 "[ . 1 . 2]" 1
92 1 11 PHE H 1 13 LYS H . . 4.660 4.043 3.839 4.372 . 0 0 "[ . 1 . 2]" 1
93 1 11 PHE H 1 26 MET ME . . 6.530 4.198 3.118 5.792 . 0 0 "[ . 1 . 2]" 1
94 1 11 PHE H 1 29 HIS HE1 . . 5.500 6.212 6.125 6.286 0.786 1 20 [+*************-*****] 1
95 1 11 PHE HB2 1 12 CYS H . . 4.070 3.219 2.890 3.430 . 0 0 "[ . 1 . 2]" 1
96 1 11 PHE HB3 1 12 CYS H . . 4.070 2.916 2.562 3.376 . 0 0 "[ . 1 . 2]" 1
97 1 11 PHE QD 1 26 MET ME . . 8.650 3.704 2.498 5.478 . 0 0 "[ . 1 . 2]" 1
98 1 12 CYS H 1 13 LYS H . . 2.400 2.646 2.482 3.030 0.630 2 1 "[ + . 1 . 2]" 1
99 1 12 CYS H 1 29 HIS HE1 . . 5.500 4.346 3.844 4.615 . 0 0 "[ . 1 . 2]" 1
100 1 12 CYS HB2 1 29 HIS HE1 . . 5.500 4.520 4.190 4.868 . 0 0 "[ . 1 . 2]" 1
101 1 12 CYS HB3 1 29 HIS HE1 . . 5.500 3.053 2.669 3.636 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS H 1 13 LYS HA . . 2.400 2.452 2.382 2.573 0.173 2 0 "[ . 1 . 2]" 1
103 1 13 LYS H 1 13 LYS HB3 . . 3.420 2.519 2.110 2.692 . 0 0 "[ . 1 . 2]" 1
104 1 13 LYS H 1 13 LYS HB2 . . 3.830 3.702 3.443 3.801 . 0 0 "[ . 1 . 2]" 1
105 1 13 LYS H 1 13 LYS HG2 . . 5.500 3.498 2.851 4.150 . 0 0 "[ . 1 . 2]" 1
106 1 13 LYS H 1 13 LYS HG3 . . 5.500 4.295 3.781 4.531 . 0 0 "[ . 1 . 2]" 1
107 1 13 LYS H 1 13 LYS HD2 . . 5.500 4.245 2.686 5.235 . 0 0 "[ . 1 . 2]" 1
108 1 13 LYS H 1 13 LYS HD3 . . 5.500 4.028 2.611 5.171 . 0 0 "[ . 1 . 2]" 1
109 1 13 LYS H 1 13 LYS QE . . 6.100 5.129 4.509 5.726 . 0 0 "[ . 1 . 2]" 1
110 1 13 LYS HA 1 14 ARG H . . 3.520 2.958 2.871 3.096 . 0 0 "[ . 1 . 2]" 1
111 1 14 ARG HA 1 15 GLU H . . 2.400 2.077 1.911 2.238 . 0 0 "[ . 1 . 2]" 1
112 1 14 ARG HB2 1 25 HIS HE1 . . 5.500 5.777 5.479 6.248 0.748 16 4 "[ . **1 .+ -]" 1
113 1 14 ARG HB3 1 25 HIS HE1 . . 5.500 5.470 5.080 6.110 0.610 3 1 "[ + . 1 . 2]" 1
114 1 14 ARG HE 1 25 HIS HE1 . . 5.500 4.740 3.492 5.598 0.098 18 0 "[ . 1 . 2]" 1
115 1 15 GLU H 1 15 GLU HB2 . . 3.580 2.642 2.142 3.688 0.108 14 0 "[ . 1 . 2]" 1
116 1 15 GLU H 1 15 GLU HB3 . . 3.580 3.382 2.703 3.646 0.066 13 0 "[ . 1 . 2]" 1
117 1 15 GLU HA 1 16 PHE H . . 2.680 2.063 1.969 2.163 . 0 0 "[ . 1 . 2]" 1
118 1 15 GLU HA 1 16 PHE QD . . 7.250 3.708 2.996 4.211 . 0 0 "[ . 1 . 2]" 1
119 1 15 GLU QG 1 16 PHE H . . 6.380 4.190 3.255 4.631 . 0 0 "[ . 1 . 2]" 1
120 1 16 PHE HA 1 17 ARG H . . 2.620 2.216 2.072 2.440 . 0 0 "[ . 1 . 2]" 1
121 1 16 PHE HB2 1 22 LEU H . . 5.500 5.214 4.661 5.588 0.088 17 0 "[ . 1 . 2]" 1
122 1 16 PHE HB3 1 22 LEU H . . 5.500 5.016 4.189 5.875 0.375 17 0 "[ . 1 . 2]" 1
123 1 16 PHE QD 1 18 SER H . . 5.640 4.683 4.016 5.433 . 0 0 "[ . 1 . 2]" 1
124 1 16 PHE QD 1 21 ALA HA . . 7.620 6.242 4.949 7.300 . 0 0 "[ . 1 . 2]" 1
125 1 16 PHE QD 1 22 LEU MD1 . . 8.650 3.327 2.398 4.628 . 0 0 "[ . 1 . 2]" 1
126 1 16 PHE QD 1 22 LEU MD2 . . 8.650 3.162 1.988 4.509 . 0 0 "[ . 1 . 2]" 1
127 1 16 PHE QE 1 21 ALA HA . . 7.620 6.576 4.820 7.700 0.080 17 0 "[ . 1 . 2]" 1
128 1 16 PHE QE 1 21 ALA MB . . 7.870 4.554 2.948 5.537 . 0 0 "[ . 1 . 2]" 1
129 1 16 PHE QE 1 22 LEU HA . . 7.620 4.587 4.001 4.951 . 0 0 "[ . 1 . 2]" 1
130 1 16 PHE QE 1 25 HIS HB3 . . 7.250 4.454 3.965 4.868 . 0 0 "[ . 1 . 2]" 1
131 1 16 PHE HZ 1 22 LEU HA . . 5.500 5.630 5.186 5.975 0.475 13 0 "[ . 1 . 2]" 1
132 1 16 PHE HZ 1 25 HIS HB2 . . 5.500 5.005 3.975 5.572 0.072 17 0 "[ . 1 . 2]" 1
133 1 16 PHE HZ 1 25 HIS HB3 . . 5.280 5.015 4.395 5.317 0.037 17 0 "[ . 1 . 2]" 1
134 1 16 PHE HZ 1 25 HIS HD2 . . 5.500 4.782 3.790 5.445 . 0 0 "[ . 1 . 2]" 1
135 1 16 PHE HZ 1 25 HIS HE1 . . 4.110 2.746 2.436 3.160 . 0 0 "[ . 1 . 2]" 1
136 1 17 ARG H 1 18 SER H . . 2.930 3.267 2.868 3.568 0.638 12 5 "[ * * + . - *2]" 1
137 1 18 SER H 1 22 LEU HG . . 4.690 5.200 4.075 5.850 1.160 6 11 "[ *- *+** 1* **** 2]" 1
138 1 18 SER HA 1 19 ALA H . . 2.740 2.234 1.982 2.544 . 0 0 "[ . 1 . 2]" 1
139 1 18 SER HB2 1 19 ALA H . . 3.420 3.575 3.021 4.306 0.886 4 5 "[ * +.* * - . 2]" 1
140 1 18 SER HB3 1 19 ALA H . . 3.420 3.066 2.111 4.095 0.675 18 6 "[ . * *1* -.* + 2]" 1
141 1 19 ALA H 1 19 ALA MB . . 3.430 2.314 2.110 2.488 . 0 0 "[ . 1 . 2]" 1
142 1 19 ALA H 1 20 GLN H . . 3.080 2.795 2.462 3.195 0.115 4 0 "[ . 1 . 2]" 1
143 1 19 ALA H 1 21 ALA H . . 4.200 3.993 3.328 4.641 0.441 7 0 "[ . 1 . 2]" 1
144 1 19 ALA HA 1 22 LEU H . . 4.940 3.916 3.685 4.482 . 0 0 "[ . 1 . 2]" 1
145 1 19 ALA HA 1 23 GLY H . . 4.510 4.202 3.949 4.735 0.225 12 0 "[ . 1 . 2]" 1
146 1 20 GLN H 1 21 ALA H . . 2.400 2.951 2.378 3.091 0.691 4 16 "[***+** **** -**** *]" 1
147 1 20 GLN H 1 22 LEU H . . 5.340 4.074 2.864 4.358 . 0 0 "[ . 1 . 2]" 1
148 1 20 GLN HA 1 23 GLY H . . 3.980 3.390 3.014 3.802 . 0 0 "[ . 1 . 2]" 1
149 1 20 GLN HA 1 24 GLY H . . 4.010 3.644 3.235 4.011 0.001 19 0 "[ . 1 . 2]" 1
150 1 20 GLN HB2 1 21 ALA H . . 5.500 3.317 2.559 3.871 . 0 0 "[ . 1 . 2]" 1
151 1 20 GLN HB3 1 21 ALA H . . 5.500 2.934 2.240 3.910 . 0 0 "[ . 1 . 2]" 1
152 1 21 ALA H 1 22 LEU H . . 4.350 2.996 2.869 3.261 . 0 0 "[ . 1 . 2]" 1
153 1 21 ALA H 1 23 GLY H . . 4.510 4.759 4.532 4.913 0.403 19 0 "[ . 1 . 2]" 1
154 1 21 ALA HA 1 23 GLY H . . 5.380 5.034 4.886 5.189 . 0 0 "[ . 1 . 2]" 1
155 1 21 ALA HA 1 24 GLY H . . 3.830 3.954 3.702 4.160 0.330 17 0 "[ . 1 . 2]" 1
156 1 21 ALA HA 1 25 HIS H . . 4.600 3.888 3.440 4.340 . 0 0 "[ . 1 . 2]" 1
157 1 22 LEU H 1 23 GLY H . . 2.400 2.675 2.494 3.029 0.629 12 3 "[ . 1 +* . -2]" 1
158 1 22 LEU H 1 24 GLY H . . 5.130 4.151 3.883 4.542 . 0 0 "[ . 1 . 2]" 1
159 1 22 LEU HA 1 25 HIS H . . 3.950 3.200 3.001 3.442 . 0 0 "[ . 1 . 2]" 1
160 1 22 LEU HA 1 26 MET H . . 4.630 3.661 3.343 3.911 . 0 0 "[ . 1 . 2]" 1
161 1 22 LEU HB2 1 23 GLY H . . 5.470 3.263 2.579 3.955 . 0 0 "[ . 1 . 2]" 1
162 1 22 LEU HB3 1 23 GLY H . . 5.470 2.764 2.218 3.385 . 0 0 "[ . 1 . 2]" 1
163 1 22 LEU HG 1 23 GLY H . . 5.500 4.867 4.681 5.086 . 0 0 "[ . 1 . 2]" 1
164 1 22 LEU HG 1 25 HIS HD2 . . 5.500 5.430 4.838 6.190 0.690 10 3 "[ . + -. *]" 1
165 1 22 LEU MD1 1 23 GLY H . . 6.530 4.175 3.348 4.476 . 0 0 "[ . 1 . 2]" 1
166 1 22 LEU MD2 1 23 GLY H . . 6.530 4.026 3.259 4.801 . 0 0 "[ . 1 . 2]" 1
167 1 23 GLY H 1 23 GLY HA2 . . 2.710 2.780 2.745 2.811 0.101 11 0 "[ . 1 . 2]" 1
168 1 23 GLY H 1 23 GLY HA3 . . 2.710 2.304 2.274 2.335 . 0 0 "[ . 1 . 2]" 1
169 1 23 GLY H 1 24 GLY H . . 2.740 2.992 2.899 3.054 0.314 13 0 "[ . 1 . 2]" 1
170 1 23 GLY H 1 25 HIS H . . 3.980 4.117 4.032 4.265 0.285 13 0 "[ . 1 . 2]" 1
171 1 24 GLY H 1 25 HIS H . . 4.450 2.811 2.769 2.865 . 0 0 "[ . 1 . 2]" 1
172 1 24 GLY H 1 26 MET H . . 3.920 4.450 4.367 4.547 0.627 6 12 "[*** *+ * * * * * -*]" 1
173 1 25 HIS H 1 25 HIS HA . . 2.800 2.818 2.813 2.831 0.031 11 0 "[ . 1 . 2]" 1
174 1 25 HIS H 1 25 HIS HB2 . . 2.710 2.726 2.683 2.755 0.045 20 0 "[ . 1 . 2]" 1
175 1 25 HIS H 1 25 HIS HB3 . . 2.650 2.250 2.223 2.286 . 0 0 "[ . 1 . 2]" 1
176 1 25 HIS H 1 26 MET H . . 2.400 2.665 2.634 2.695 0.295 7 0 "[ . 1 . 2]" 1
177 1 25 HIS HA 1 28 VAL H . . 3.170 3.339 3.247 3.434 0.264 12 0 "[ . 1 . 2]" 1
178 1 25 HIS HB3 1 25 HIS HD2 . . 3.830 3.106 3.034 3.155 . 0 0 "[ . 1 . 2]" 1
179 1 25 HIS HB3 1 26 MET H . . 2.990 2.779 2.733 2.842 . 0 0 "[ . 1 . 2]" 1
180 1 25 HIS HD2 1 26 MET HA . . 5.190 2.904 2.811 3.029 . 0 0 "[ . 1 . 2]" 1
181 1 25 HIS HE1 1 28 VAL MG1 . . 6.530 4.673 4.579 4.746 . 0 0 "[ . 1 . 2]" 1
182 1 25 HIS HE1 1 28 VAL MG2 . . 6.530 6.951 6.858 7.009 0.479 12 0 "[ . 1 . 2]" 1
183 1 26 MET H 1 27 ASN H . . 2.400 2.909 2.834 2.963 0.563 10 13 "[ * ****-*+* *.* * *]" 1
184 1 26 MET H 1 28 VAL H . . 3.860 4.303 4.167 4.372 0.512 16 3 "[ . - 1 .+ *2]" 1
185 1 26 MET HA 1 27 ASN H . . 3.450 3.623 3.612 3.653 0.203 15 0 "[ . 1 . 2]" 1
186 1 26 MET HA 1 28 VAL H . . 4.170 4.543 4.340 4.655 0.485 8 0 "[ . 1 . 2]" 1
187 1 26 MET HA 1 29 HIS H . . 4.450 3.571 3.397 3.729 . 0 0 "[ . 1 . 2]" 1
188 1 26 MET HA 1 29 HIS HE1 . . 4.040 4.396 4.320 4.461 0.421 9 0 "[ . 1 . 2]" 1
189 1 26 MET HB2 1 27 ASN H . . 3.700 3.531 3.329 3.749 0.049 1 0 "[ . 1 . 2]" 1
190 1 26 MET HB3 1 27 ASN H . . 3.700 2.564 2.393 2.766 . 0 0 "[ . 1 . 2]" 1
191 1 27 ASN H 1 27 ASN HB2 . . 2.550 2.314 2.258 2.369 . 0 0 "[ . 1 . 2]" 1
192 1 27 ASN H 1 27 ASN HB3 . . 2.550 2.715 2.658 2.809 0.259 15 0 "[ . 1 . 2]" 1
193 1 27 ASN H 1 28 VAL H . . 2.400 2.900 2.808 3.005 0.605 15 10 "[ *.- *1* **+* **2]" 1
194 1 27 ASN H 1 29 HIS H . . 3.890 4.254 4.204 4.311 0.421 15 0 "[ . 1 . 2]" 1
195 1 27 ASN H 1 29 HIS HD2 . . 5.500 5.480 5.383 5.567 0.067 15 0 "[ . 1 . 2]" 1
196 1 27 ASN HA 1 28 VAL H . . 3.450 3.609 3.573 3.644 0.194 15 0 "[ . 1 . 2]" 1
197 1 27 ASN HA 1 29 HIS H . . 3.700 3.862 3.754 3.958 0.258 2 0 "[ . 1 . 2]" 1
198 1 27 ASN HB2 1 28 VAL H . . 5.220 3.951 3.841 4.088 . 0 0 "[ . 1 . 2]" 1
199 1 27 ASN HB3 1 28 VAL H . . 5.220 2.815 2.656 3.070 . 0 0 "[ . 1 . 2]" 1
200 1 28 VAL H 1 28 VAL HA . . 2.800 2.797 2.771 2.816 0.016 3 0 "[ . 1 . 2]" 1
201 1 28 VAL H 1 28 VAL HB . . 3.420 2.205 2.150 2.243 . 0 0 "[ . 1 . 2]" 1
202 1 28 VAL H 1 29 HIS H . . 2.400 2.935 2.888 2.991 0.591 7 18 "[ *****+*****-*.*****]" 1
203 1 28 VAL HB 1 29 HIS H . . 4.110 4.202 4.138 4.243 0.133 4 0 "[ . 1 . 2]" 1
204 1 28 VAL MG1 1 29 HIS H . . 6.530 3.011 2.940 3.062 . 0 0 "[ . 1 . 2]" 1
205 1 28 VAL MG2 1 29 HIS H . . 6.530 4.365 4.335 4.388 . 0 0 "[ . 1 . 2]" 1
206 1 29 HIS H 1 29 HIS HB2 . . 3.520 2.382 2.351 2.421 . 0 0 "[ . 1 . 2]" 1
207 1 29 HIS H 1 29 HIS HB3 . . 3.520 3.540 3.536 3.548 0.028 2 0 "[ . 1 . 2]" 1
208 1 29 HIS H 1 30 ARG H . . 5.410 3.970 2.817 4.662 . 0 0 "[ . 1 . 2]" 1
209 1 30 ARG H 1 30 ARG HA . . 2.650 2.585 2.233 2.921 0.271 4 0 "[ . 1 . 2]" 1
210 1 30 ARG H 1 31 ARG H . . 3.790 3.306 2.722 4.038 0.248 8 0 "[ . 1 . 2]" 1
211 1 30 ARG HA 1 31 ARG H . . 2.960 2.339 2.004 3.011 0.051 19 0 "[ . 1 . 2]" 1
212 1 31 ARG HA 1 32 ASP H . . 2.620 2.231 2.032 2.441 . 0 0 "[ . 1 . 2]" 1
213 1 35 ARG H 1 35 ARG HB2 . . 4.110 2.900 2.096 4.072 . 0 0 "[ . 1 . 2]" 1
214 1 35 ARG H 1 35 ARG HB3 . . 4.110 3.038 2.346 3.765 . 0 0 "[ . 1 . 2]" 1
215 1 36 LEU H 1 36 LEU HA . . 2.520 2.307 2.253 2.352 . 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 6
_Distance_constraint_stats_list.Viol_count 52
_Distance_constraint_stats_list.Viol_total 22.030
_Distance_constraint_stats_list.Viol_max 0.055
_Distance_constraint_stats_list.Viol_rms 0.0133
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0212
_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
1 9 CYS 0.965 0.055 18 0 "[ . 1 . 2]"
1 12 CYS 0.501 0.039 13 0 "[ . 1 . 2]"
1 25 HIS 0.601 0.055 18 0 "[ . 1 . 2]"
1 29 HIS 0.137 0.019 19 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 9 CYS SG 1 12 CYS SG . . 4.550 4.571 4.551 4.589 0.039 13 0 "[ . 1 . 2]" 2
2 1 12 CYS SG 1 25 HIS NE2 . . 4.270 3.742 3.670 3.796 . 0 0 "[ . 1 . 2]" 2
3 1 25 HIS NE2 1 29 HIS NE2 . . 3.850 3.709 3.552 3.866 0.016 7 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 29 HIS NE2 . . 4.140 3.614 3.585 3.670 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 25 HIS NE2 . . 4.290 4.318 4.301 4.345 0.055 18 0 "[ . 1 . 2]" 2
6 1 12 CYS SG 1 29 HIS NE2 . . 4.370 4.234 3.932 4.389 0.019 19 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 74
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 74.100
_Distance_constraint_stats_list.Viol_max 0.530
_Distance_constraint_stats_list.Viol_rms 0.0235
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.1158
_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
1 2 TRP 0.651 0.530 1 1 "[+ . 1 . 2]"
1 7 TYR 0.651 0.530 1 1 "[+ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 1.121 0.286 9 0 "[ . 1 . 2]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 1.108 0.140 9 0 "[ . 1 . 2]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 1.324 0.286 9 0 "[ . 1 . 2]"
1 17 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 SER 0.824 0.340 4 0 "[ . 1 . 2]"
1 19 ALA 0.824 0.340 4 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 HIS 0.906 0.140 9 0 "[ . 1 . 2]"
1 26 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 HIS 0.000 0.000 . 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 TRP HE3 1 7 TYR QB . . 6.380 5.452 3.543 6.910 0.530 1 1 "[+ . 1 . 2]" 3
2 1 7 TYR H 1 7 TYR QB . . 3.640 2.643 2.377 2.844 . 0 0 "[ . 1 . 2]" 3
3 1 7 TYR QB 1 16 PHE QB . . 4.680 3.896 3.587 4.186 . 0 0 "[ . 1 . 2]" 3
4 1 7 TYR QB 1 17 ARG HA . . 6.380 5.596 4.981 6.031 . 0 0 "[ . 1 . 2]" 3
5 1 7 TYR QB 1 22 LEU HG . . 6.380 4.323 3.021 4.589 . 0 0 "[ . 1 . 2]" 3
6 1 7 TYR QB 1 22 LEU QD . . 8.050 2.002 1.790 2.983 . 0 0 "[ . 1 . 2]" 3
7 1 7 TYR HB2 1 22 LEU MD2 . . 9.670 3.382 1.955 5.085 . 0 0 "[ . 1 . 2]" 3
8 1 7 TYR HB3 1 22 LEU MD2 . . 9.670 3.484 1.857 5.034 . 0 0 "[ . 1 . 2]" 3
9 1 7 TYR QD 1 22 LEU QD . . 10.240 3.396 2.784 4.524 . 0 0 "[ . 1 . 2]" 3
10 1 8 THR H 1 22 LEU QD . . 8.100 3.705 3.214 4.509 . 0 0 "[ . 1 . 2]" 3
11 1 8 THR MG 1 9 CYS QB . . 7.160 4.228 3.849 5.218 . 0 0 "[ . 1 . 2]" 3
12 1 8 THR MG 1 13 LYS QG . . 6.690 4.201 4.015 4.479 . 0 0 "[ . 1 . 2]" 3
13 1 8 THR MG 1 13 LYS QD . . 5.580 4.855 4.523 5.284 . 0 0 "[ . 1 . 2]" 3
14 1 9 CYS HA 1 22 LEU QD . . 8.100 2.536 1.864 3.813 . 0 0 "[ . 1 . 2]" 3
15 1 9 CYS QB 1 12 CYS H . . 4.460 2.319 2.251 2.408 . 0 0 "[ . 1 . 2]" 3
16 1 9 CYS QB 1 14 ARG QB . . 6.510 3.739 3.181 4.126 . 0 0 "[ . 1 . 2]" 3
17 1 9 CYS QB 1 16 PHE HZ . . 5.640 4.742 3.475 5.926 0.286 9 0 "[ . 1 . 2]" 3
18 1 9 CYS QB 1 22 LEU QD . . 8.980 3.228 2.365 4.108 . 0 0 "[ . 1 . 2]" 3
19 1 9 CYS QB 1 25 HIS HE1 . . 5.670 5.533 5.385 5.681 0.011 10 0 "[ . 1 . 2]" 3
20 1 10 SER QB 1 11 PHE H . . 3.740 3.300 3.275 3.326 . 0 0 "[ . 1 . 2]" 3
21 1 11 PHE H 1 11 PHE QB . . 3.320 1.933 1.777 2.233 . 0 0 "[ . 1 . 2]" 3
22 1 11 PHE HA 1 11 PHE QB . . 2.710 2.475 2.387 2.509 . 0 0 "[ . 1 . 2]" 3
23 1 11 PHE QB 1 12 CYS H . . 3.730 2.673 2.480 2.810 . 0 0 "[ . 1 . 2]" 3
24 1 11 PHE QB 1 29 HIS HE1 . . 6.380 3.816 3.685 3.935 . 0 0 "[ . 1 . 2]" 3
25 1 11 PHE HZ 1 29 HIS QB . . 6.380 3.536 3.146 4.358 . 0 0 "[ . 1 . 2]" 3
26 1 12 CYS QB 1 13 LYS H . . 5.360 4.136 4.114 4.156 . 0 0 "[ . 1 . 2]" 3
27 1 13 LYS H 1 13 LYS QG . . 5.040 3.340 2.776 3.818 . 0 0 "[ . 1 . 2]" 3
28 1 13 LYS H 1 13 LYS QD . . 4.720 3.623 2.575 4.481 . 0 0 "[ . 1 . 2]" 3
29 1 13 LYS HA 1 13 LYS QD . . 5.020 4.167 3.833 4.506 . 0 0 "[ . 1 . 2]" 3
30 1 13 LYS HB2 1 13 LYS QD . . 3.530 2.827 2.231 3.452 . 0 0 "[ . 1 . 2]" 3
31 1 13 LYS HB3 1 13 LYS QD . . 3.880 2.381 2.192 2.528 . 0 0 "[ . 1 . 2]" 3
32 1 14 ARG H 1 14 ARG QB . . 3.910 2.115 1.900 2.269 . 0 0 "[ . 1 . 2]" 3
33 1 14 ARG QB 1 15 GLU QG . . 7.260 5.200 4.141 6.046 . 0 0 "[ . 1 . 2]" 3
34 1 14 ARG QB 1 16 PHE QE . . 8.160 2.621 1.919 3.281 . 0 0 "[ . 1 . 2]" 3
35 1 14 ARG QB 1 16 PHE HZ . . 4.830 3.710 2.587 4.909 0.079 16 0 "[ . 1 . 2]" 3
36 1 14 ARG QB 1 25 HIS HE1 . . 4.980 4.974 4.744 5.120 0.140 9 0 "[ . 1 . 2]" 3
37 1 14 ARG QG 1 15 GLU H . . 6.380 2.828 2.017 3.838 . 0 0 "[ . 1 . 2]" 3
38 1 14 ARG QG 1 16 PHE QE . . 7.390 4.175 3.143 4.880 . 0 0 "[ . 1 . 2]" 3
39 1 14 ARG QD 1 15 GLU QB . . 7.260 5.515 3.913 7.194 . 0 0 "[ . 1 . 2]" 3
40 1 15 GLU H 1 15 GLU QB . . 3.270 2.407 2.116 2.936 . 0 0 "[ . 1 . 2]" 3
41 1 15 GLU QB 1 16 PHE H . . 4.240 3.448 3.180 3.674 . 0 0 "[ . 1 . 2]" 3
42 1 15 GLU QB 1 16 PHE QD . . 8.500 5.049 4.707 5.362 . 0 0 "[ . 1 . 2]" 3
43 1 16 PHE H 1 16 PHE QB . . 3.850 2.344 2.184 2.529 . 0 0 "[ . 1 . 2]" 3
44 1 16 PHE QB 1 18 SER H . . 3.680 2.802 2.467 3.361 . 0 0 "[ . 1 . 2]" 3
45 1 16 PHE QD 1 22 LEU QB . . 8.500 4.068 3.001 4.819 . 0 0 "[ . 1 . 2]" 3
46 1 16 PHE QD 1 22 LEU QD . . 8.320 2.633 1.978 3.423 . 0 0 "[ . 1 . 2]" 3
47 1 16 PHE QE 1 22 LEU QD . . 10.220 3.875 3.029 4.719 . 0 0 "[ . 1 . 2]" 3
48 1 16 PHE HZ 1 22 LEU QD . . 8.100 5.168 3.797 6.072 . 0 0 "[ . 1 . 2]" 3
49 1 17 ARG QB 1 18 SER QB . . 6.570 4.721 4.016 5.322 . 0 0 "[ . 1 . 2]" 3
50 1 17 ARG QG 1 18 SER QB . . 6.950 5.132 3.196 6.240 . 0 0 "[ . 1 . 2]" 3
51 1 18 SER H 1 18 SER QB . . 3.820 2.997 2.647 3.483 . 0 0 "[ . 1 . 2]" 3
52 1 18 SER QB 1 19 ALA H . . 2.920 2.694 2.097 3.260 0.340 4 0 "[ . 1 . 2]" 3
53 1 19 ALA HA 1 22 LEU QB . . 4.490 3.168 2.864 3.696 . 0 0 "[ . 1 . 2]" 3
54 1 19 ALA HA 1 22 LEU QD . . 8.100 3.378 2.561 4.167 . 0 0 "[ . 1 . 2]" 3
55 1 20 GLN HA 1 23 GLY QA . . 5.980 3.702 3.279 4.175 . 0 0 "[ . 1 . 2]" 3
56 1 22 LEU QB 1 23 GLY H . . 4.620 2.439 2.198 2.631 . 0 0 "[ . 1 . 2]" 3
57 1 22 LEU QD 1 25 HIS HB2 . . 8.100 4.961 3.724 5.429 . 0 0 "[ . 1 . 2]" 3
58 1 22 LEU QD 1 25 HIS HD2 . . 6.700 4.567 3.057 5.491 . 0 0 "[ . 1 . 2]" 3
59 1 22 LEU QD 1 26 MET H . . 8.100 4.004 3.139 5.201 . 0 0 "[ . 1 . 2]" 3
60 1 23 GLY H 1 23 GLY QA . . 2.450 2.198 2.179 2.227 . 0 0 "[ . 1 . 2]" 3
61 1 23 GLY QA 1 25 HIS H . . 5.730 4.090 3.996 4.243 . 0 0 "[ . 1 . 2]" 3
62 1 23 GLY QA 1 26 MET H . . 4.490 3.707 3.594 3.954 . 0 0 "[ . 1 . 2]" 3
63 1 23 GLY QA 1 26 MET QB . . 4.520 2.923 2.702 3.170 . 0 0 "[ . 1 . 2]" 3
64 1 23 GLY HA3 1 26 MET HB2 . . 5.980 4.894 4.514 5.303 . 0 0 "[ . 1 . 2]" 3
65 1 23 GLY HA3 1 26 MET HB3 . . 5.980 4.943 4.710 5.282 . 0 0 "[ . 1 . 2]" 3
66 1 24 GLY QA 1 26 MET H . . 5.600 4.274 4.221 4.325 . 0 0 "[ . 1 . 2]" 3
67 1 24 GLY QA 1 27 ASN H . . 6.380 3.382 3.246 3.507 . 0 0 "[ . 1 . 2]" 3
68 1 24 GLY QA 1 27 ASN QB . . 6.630 2.634 2.500 2.718 . 0 0 "[ . 1 . 2]" 3
69 1 24 GLY QA 1 28 VAL H . . 5.950 3.970 3.806 4.111 . 0 0 "[ . 1 . 2]" 3
70 1 25 HIS HE1 1 28 VAL QG . . 5.800 4.605 4.515 4.673 . 0 0 "[ . 1 . 2]" 3
71 1 26 MET HA 1 29 HIS QB . . 6.350 3.613 3.409 3.794 . 0 0 "[ . 1 . 2]" 3
72 1 27 ASN H 1 27 ASN QB . . 2.330 2.192 2.157 2.221 . 0 0 "[ . 1 . 2]" 3
73 1 29 HIS H 1 29 HIS QB . . 2.880 2.347 2.319 2.382 . 0 0 "[ . 1 . 2]" 3
74 1 29 HIS HA 1 29 HIS QB . . 2.660 2.366 2.349 2.383 . 0 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 6:42:58 PM GMT (wattos1)