NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602953 |
2n7i   |
25806 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n7i
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 391
_Distance_constraint_stats_list.Viol_count 548
_Distance_constraint_stats_list.Viol_total 499.172
_Distance_constraint_stats_list.Viol_max 0.603
_Distance_constraint_stats_list.Viol_rms 0.0543
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0128
_Distance_constraint_stats_list.Viol_average_violations_only 0.0911
_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 3 PHE 0.114 0.065 8 0 "[ . 1]"
1 4 THR 0.114 0.065 8 0 "[ . 1]"
1 5 MET 0.415 0.124 8 0 "[ . 1]"
1 6 ASN 0.107 0.107 2 0 "[ . 1]"
1 7 ASP 0.035 0.035 4 0 "[ . 1]"
1 8 THR 0.306 0.045 7 0 "[ . 1]"
1 9 THR 0.335 0.059 9 0 "[ . 1]"
1 10 VAL 0.140 0.060 1 0 "[ . 1]"
1 11 TRP 2.463 0.408 6 0 "[ . 1]"
1 12 ILE 1.284 0.090 9 0 "[ . 1]"
1 13 SER 1.922 0.408 6 0 "[ . 1]"
1 14 VAL 0.912 0.050 3 0 "[ . 1]"
1 15 ALA 1.177 0.090 9 0 "[ . 1]"
1 16 VAL 0.947 0.057 5 0 "[ . 1]"
1 17 LEU 5.947 0.581 4 2 "[ +- 1]"
1 18 SER 0.595 0.076 5 0 "[ . 1]"
1 19 ALA 0.091 0.033 7 0 "[ . 1]"
1 20 VAL 5.603 0.581 4 2 "[ +- 1]"
1 21 ILE 3.728 0.419 3 0 "[ . 1]"
1 22 CYS 3.699 0.419 3 0 "[ . 1]"
1 23 LEU 0.454 0.048 3 0 "[ . 1]"
1 24 ILE 0.935 0.078 5 0 "[ . 1]"
1 25 ILE 0.830 0.141 2 0 "[ . 1]"
1 26 VAL 3.936 0.392 5 0 "[ . 1]"
1 27 TRP 4.397 0.392 5 0 "[ . 1]"
1 28 ALA 1.468 0.054 6 0 "[ . 1]"
1 29 VAL 7.837 0.304 10 0 "[ . 1]"
1 30 ALA 6.377 0.304 10 0 "[ . 1]"
1 31 LEU 6.858 0.470 10 0 "[ . 1]"
1 32 LYS 10.295 0.470 10 0 "[ . 1]"
1 33 GLY 1.246 0.189 2 0 "[ . 1]"
1 34 TYR 1.690 0.189 2 0 "[ . 1]"
1 35 SER 4.207 0.603 1 4 "[+*- . * 1]"
1 36 MET 6.072 0.581 7 2 "[ - . + 1]"
1 37 VAL 2.353 0.303 2 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 16 VAL H 1 17 LEU H . . 3.390 2.638 2.578 2.681 . 0 0 "[ . 1]" 1
2 1 20 VAL H 1 21 ILE H . . 3.360 2.869 2.834 2.904 . 0 0 "[ . 1]" 1
3 1 25 ILE H 1 26 VAL H . . 3.740 2.585 2.553 2.601 . 0 0 "[ . 1]" 1
4 1 20 VAL HA 1 23 LEU H . . 3.970 3.290 3.270 3.324 . 0 0 "[ . 1]" 1
5 1 22 CYS QB 1 23 LEU H . . 3.820 2.700 2.639 2.752 . 0 0 "[ . 1]" 1
6 1 24 ILE H 1 24 ILE MG . . 3.440 2.083 2.045 2.150 . 0 0 "[ . 1]" 1
7 1 12 ILE H 1 12 ILE MD . . 3.260 2.082 1.935 2.275 . 0 0 "[ . 1]" 1
8 1 26 VAL H 1 26 VAL MG2 . . 3.200 2.118 2.089 2.136 . 0 0 "[ . 1]" 1
9 1 12 ILE H 1 12 ILE HB . . 3.250 2.296 2.230 2.361 . 0 0 "[ . 1]" 1
10 1 26 VAL H 1 26 VAL HB . . 3.510 2.446 2.428 2.462 . 0 0 "[ . 1]" 1
11 1 25 ILE HB 1 26 VAL H . . 3.770 2.673 2.636 2.705 . 0 0 "[ . 1]" 1
12 1 11 TRP HB2 1 12 ILE H . . 3.770 2.884 2.744 3.031 . 0 0 "[ . 1]" 1
13 1 14 VAL H 1 15 ALA H . . 3.830 2.405 2.383 2.422 . 0 0 "[ . 1]" 1
14 1 18 SER H 1 19 ALA H . . 3.670 2.753 2.707 2.777 . 0 0 "[ . 1]" 1
15 1 19 ALA H 1 20 VAL H . . 3.360 2.519 2.495 2.565 . 0 0 "[ . 1]" 1
16 1 9 THR H 1 10 VAL H . . 3.470 2.792 2.736 2.823 . 0 0 "[ . 1]" 1
17 1 10 VAL H 1 11 TRP H . . 3.390 2.731 2.658 2.792 . 0 0 "[ . 1]" 1
18 1 30 ALA H 1 31 LEU H . . 3.170 1.784 1.769 1.808 . 0 0 "[ . 1]" 1
19 1 30 ALA H 1 32 LYS H . . 4.150 3.360 3.336 3.415 . 0 0 "[ . 1]" 1
20 1 28 ALA H 1 30 ALA H . . 4.600 3.974 3.933 4.027 . 0 0 "[ . 1]" 1
21 1 36 MET H 1 37 VAL H . . 3.010 2.883 2.630 3.006 . 0 0 "[ . 1]" 1
22 1 35 SER H 1 36 MET H . . 3.720 2.436 2.172 2.633 . 0 0 "[ . 1]" 1
23 1 34 TYR H 1 36 MET H . . 4.930 4.355 3.607 4.866 . 0 0 "[ . 1]" 1
24 1 26 VAL H 1 27 TRP H . . 3.770 2.781 2.756 2.811 . 0 0 "[ . 1]" 1
25 1 27 TRP H 1 28 ALA H . . 3.420 2.486 2.479 2.496 . 0 0 "[ . 1]" 1
26 1 27 TRP H 1 29 VAL H . . 4.330 3.898 3.809 3.977 . 0 0 "[ . 1]" 1
27 1 11 TRP H 1 11 TRP HD1 . . 4.720 2.447 2.172 2.817 . 0 0 "[ . 1]" 1
28 1 28 ALA H 1 29 VAL H . . 3.480 2.663 2.631 2.708 . 0 0 "[ . 1]" 1
29 1 27 TRP HE3 1 28 ALA H . . 4.600 4.559 4.520 4.578 . 0 0 "[ . 1]" 1
30 1 34 TYR H 1 34 TYR QD . . 3.590 2.479 1.793 3.639 0.049 7 0 "[ . 1]" 1
31 1 12 ILE H 1 13 SER H . . 3.460 2.728 2.699 2.789 . 0 0 "[ . 1]" 1
32 1 31 LEU H 1 32 LYS H . . 3.210 2.019 1.970 2.072 . 0 0 "[ . 1]" 1
33 1 28 ALA H 1 31 LEU H . . 4.930 4.847 4.809 4.862 . 0 0 "[ . 1]" 1
34 1 21 ILE H 1 22 CYS H . . 3.410 2.670 2.618 2.715 . 0 0 "[ . 1]" 1
35 1 13 SER H 1 15 ALA H . . 4.480 3.877 3.851 3.905 . 0 0 "[ . 1]" 1
36 1 13 SER H 1 14 VAL H . . 3.070 2.610 2.582 2.631 . 0 0 "[ . 1]" 1
37 1 34 TYR QD 1 35 SER H . . 4.480 3.551 2.995 4.349 . 0 0 "[ . 1]" 1
38 1 33 GLY H 1 34 TYR H . . 3.110 2.009 1.608 2.532 . 0 0 "[ . 1]" 1
39 1 33 GLY H 1 35 SER H . . 4.790 3.996 2.791 4.703 . 0 0 "[ . 1]" 1
40 1 32 LYS H 1 33 GLY H . . 3.240 2.326 1.942 3.067 . 0 0 "[ . 1]" 1
41 1 4 THR H 1 4 THR HB . . 4.020 3.227 2.616 3.993 . 0 0 "[ . 1]" 1
42 1 3 PHE HA 1 4 THR H . . 3.130 2.540 2.133 3.113 . 0 0 "[ . 1]" 1
43 1 5 MET H 1 5 MET HB3 . . 4.260 3.320 2.533 4.079 . 0 0 "[ . 1]" 1
44 1 22 CYS HA 1 25 ILE H . . 4.020 3.773 3.637 3.872 . 0 0 "[ . 1]" 1
45 1 18 SER HA 1 21 ILE H . . 3.890 3.880 3.865 3.892 0.002 10 0 "[ . 1]" 1
46 1 24 ILE HA 1 25 ILE H . . 4.640 3.521 3.517 3.526 . 0 0 "[ . 1]" 1
47 1 20 VAL HB 1 21 ILE H . . 3.620 2.460 2.392 2.556 . 0 0 "[ . 1]" 1
48 1 25 ILE H 1 26 VAL HB . . 4.650 4.687 4.666 4.699 0.049 1 0 "[ . 1]" 1
49 1 25 ILE H 1 26 VAL MG2 . . 4.030 3.997 3.981 4.012 . 0 0 "[ . 1]" 1
50 1 25 ILE H 1 25 ILE HG12 . . 3.520 3.554 3.478 3.661 0.141 2 0 "[ . 1]" 1
51 1 25 ILE H 1 25 ILE MD . . 3.420 3.407 3.399 3.423 0.003 3 0 "[ . 1]" 1
52 1 34 TYR H 1 34 TYR HA . . 2.890 2.805 2.300 2.938 0.048 10 0 "[ . 1]" 1
53 1 33 GLY HA2 1 34 TYR H . . 3.300 2.924 2.549 3.359 0.059 9 0 "[ . 1]" 1
54 1 33 GLY HA3 1 34 TYR H . . 3.330 3.408 3.148 3.519 0.189 2 0 "[ . 1]" 1
55 1 34 TYR H 1 34 TYR QB . . 2.740 2.464 2.108 2.784 0.044 9 0 "[ . 1]" 1
56 1 34 TYR H 1 37 VAL QG . . 4.840 3.729 2.069 4.632 . 0 0 "[ . 1]" 1
57 1 27 TRP HA 1 28 ALA H . . 4.110 3.504 3.492 3.514 . 0 0 "[ . 1]" 1
58 1 27 TRP HB3 1 28 ALA H . . 3.490 3.445 3.399 3.491 0.001 7 0 "[ . 1]" 1
59 1 27 TRP HB2 1 28 ALA H . . 3.920 2.766 2.713 2.833 . 0 0 "[ . 1]" 1
60 1 28 ALA H 1 28 ALA MB . . 2.720 2.207 2.196 2.213 . 0 0 "[ . 1]" 1
61 1 28 ALA H 1 29 VAL MG2 . . 4.220 4.149 4.117 4.193 . 0 0 "[ . 1]" 1
62 1 6 ASN QB 1 7 ASP H . . 3.610 2.650 1.779 3.435 . 0 0 "[ . 1]" 1
63 1 7 ASP H 1 7 ASP QB . . 3.520 2.577 2.253 2.963 . 0 0 "[ . 1]" 1
64 1 27 TRP H 1 27 TRP HB2 . . 3.270 2.254 2.240 2.268 . 0 0 "[ . 1]" 1
65 1 24 ILE HA 1 27 TRP H . . 4.260 3.446 3.417 3.482 . 0 0 "[ . 1]" 1
66 1 26 VAL HB 1 27 TRP H . . 3.670 2.474 2.431 2.532 . 0 0 "[ . 1]" 1
67 1 27 TRP H 1 28 ALA MB . . 4.100 4.146 4.135 4.154 0.054 6 0 "[ . 1]" 1
68 1 26 VAL MG1 1 27 TRP H . . 3.740 3.179 3.124 3.235 . 0 0 "[ . 1]" 1
69 1 26 VAL MG2 1 27 TRP H . . 3.910 3.838 3.817 3.859 . 0 0 "[ . 1]" 1
70 1 11 TRP HA 1 14 VAL H . . 4.290 3.206 3.168 3.288 . 0 0 "[ . 1]" 1
71 1 13 SER HA 1 14 VAL H . . 4.320 3.493 3.488 3.495 . 0 0 "[ . 1]" 1
72 1 14 VAL H 1 14 VAL HB . . 3.460 2.452 2.435 2.481 . 0 0 "[ . 1]" 1
73 1 14 VAL H 1 14 VAL MG2 . . 3.170 2.213 2.188 2.238 . 0 0 "[ . 1]" 1
74 1 14 VAL H 1 14 VAL MG1 . . 3.730 3.746 3.742 3.749 0.019 5 0 "[ . 1]" 1
75 1 35 SER HB2 1 36 MET H . . 3.730 3.608 2.696 4.311 0.581 7 2 "[ - . + 1]" 1
76 1 36 MET H 1 36 MET HG2 . . 3.710 3.767 3.499 3.843 0.133 2 0 "[ . 1]" 1
77 1 36 MET H 1 36 MET HG3 . . 3.840 2.733 2.432 2.909 . 0 0 "[ . 1]" 1
78 1 36 MET H 1 36 MET HB2 . . 3.100 2.625 2.484 2.833 . 0 0 "[ . 1]" 1
79 1 36 MET H 1 37 VAL QG . . 4.770 3.429 3.228 3.702 . 0 0 "[ . 1]" 1
80 1 36 MET HA 1 37 VAL H . . 2.870 2.783 2.573 2.881 0.011 10 0 "[ . 1]" 1
81 1 37 VAL H 1 37 VAL HA . . 3.030 2.835 2.772 2.918 . 0 0 "[ . 1]" 1
82 1 36 MET HG2 1 37 VAL H . . 5.130 5.112 5.027 5.182 0.052 5 0 "[ . 1]" 1
83 1 36 MET HG3 1 37 VAL H . . 4.790 4.985 4.898 5.093 0.303 2 0 "[ . 1]" 1
84 1 37 VAL H 1 37 VAL QG . . 2.810 1.685 1.641 1.822 . 0 0 "[ . 1]" 1
85 1 27 TRP HA 1 30 ALA H . . 4.100 3.134 3.083 3.184 . 0 0 "[ . 1]" 1
86 1 30 ALA H 1 30 ALA HA . . 3.120 2.945 2.944 2.947 . 0 0 "[ . 1]" 1
87 1 29 VAL HA 1 30 ALA H . . 3.900 3.238 3.229 3.249 . 0 0 "[ . 1]" 1
88 1 29 VAL HB 1 30 ALA H . . 3.300 3.552 3.535 3.571 0.271 4 0 "[ . 1]" 1
89 1 30 ALA H 1 30 ALA MB . . 2.690 2.435 2.424 2.440 . 0 0 "[ . 1]" 1
90 1 7 ASP HA 1 10 VAL H . . 4.390 3.442 3.332 3.783 . 0 0 "[ . 1]" 1
91 1 9 THR HB 1 10 VAL H . . 3.680 2.981 2.922 3.061 . 0 0 "[ . 1]" 1
92 1 9 THR HA 1 10 VAL H . . 4.330 3.486 3.463 3.506 . 0 0 "[ . 1]" 1
93 1 7 ASP QB 1 10 VAL H . . 4.750 4.347 3.759 4.521 . 0 0 "[ . 1]" 1
94 1 10 VAL H 1 10 VAL HB . . 3.250 2.611 2.538 2.672 . 0 0 "[ . 1]" 1
95 1 16 VAL HA 1 19 ALA H . . 4.080 3.350 3.319 3.387 . 0 0 "[ . 1]" 1
96 1 19 ALA H 1 19 ALA MB . . 2.940 2.253 2.245 2.258 . 0 0 "[ . 1]" 1
97 1 12 ILE HA 1 15 ALA H . . 4.480 3.024 2.978 3.072 . 0 0 "[ . 1]" 1
98 1 14 VAL HA 1 15 ALA H . . 4.370 3.474 3.465 3.487 . 0 0 "[ . 1]" 1
99 1 14 VAL HB 1 15 ALA H . . 3.940 2.845 2.773 2.874 . 0 0 "[ . 1]" 1
100 1 15 ALA H 1 15 ALA MB . . 3.260 2.211 2.198 2.219 . 0 0 "[ . 1]" 1
101 1 14 VAL MG2 1 15 ALA H . . 4.120 3.891 3.832 3.921 . 0 0 "[ . 1]" 1
102 1 14 VAL MG1 1 15 ALA H . . 3.880 3.602 3.578 3.621 . 0 0 "[ . 1]" 1
103 1 33 GLY H 1 34 TYR HA . . 4.940 4.222 3.922 4.488 . 0 0 "[ . 1]" 1
104 1 32 LYS HA 1 33 GLY H . . 3.420 3.171 2.669 3.535 0.115 4 0 "[ . 1]" 1
105 1 33 GLY H 1 33 GLY HA2 . . 2.940 2.713 2.562 2.940 0.000 4 0 "[ . 1]" 1
106 1 33 GLY H 1 33 GLY HA3 . . 2.950 2.845 2.576 2.937 . 0 0 "[ . 1]" 1
107 1 33 GLY H 1 34 TYR QB . . 4.740 3.777 3.393 4.093 . 0 0 "[ . 1]" 1
108 1 17 LEU HG 1 18 SER H . . 3.710 3.769 3.756 3.786 0.076 5 0 "[ . 1]" 1
109 1 17 LEU HB3 1 18 SER H . . 3.880 3.788 3.693 3.844 . 0 0 "[ . 1]" 1
110 1 35 SER H 1 35 SER HB2 . . 2.890 2.756 2.385 3.493 0.603 1 2 "[+- . 1]" 1
111 1 34 TYR QB 1 35 SER H . . 3.900 3.569 3.167 4.041 0.141 9 0 "[ . 1]" 1
112 1 9 THR H 1 9 THR HB . . 2.980 2.711 2.607 2.754 . 0 0 "[ . 1]" 1
113 1 8 THR HA 1 9 THR H . . 4.000 3.565 3.562 3.573 . 0 0 "[ . 1]" 1
114 1 7 ASP HA 1 8 THR H . . 3.460 3.153 2.269 3.424 . 0 0 "[ . 1]" 1
115 1 8 THR H 1 8 THR HB . . 3.580 2.575 2.528 2.629 . 0 0 "[ . 1]" 1
116 1 7 ASP QB 1 8 THR H . . 3.960 3.462 3.111 3.759 . 0 0 "[ . 1]" 1
117 1 8 THR H 1 8 THR MG . . 3.910 3.774 3.763 3.823 . 0 0 "[ . 1]" 1
118 1 26 VAL HA 1 29 VAL H . . 4.130 3.952 3.824 4.046 . 0 0 "[ . 1]" 1
119 1 29 VAL H 1 29 VAL HB . . 3.120 2.566 2.560 2.570 . 0 0 "[ . 1]" 1
120 1 28 ALA MB 1 29 VAL H . . 3.130 3.153 3.140 3.164 0.034 2 0 "[ . 1]" 1
121 1 29 VAL H 1 29 VAL MG2 . . 2.950 2.867 2.853 2.886 . 0 0 "[ . 1]" 1
122 1 3 PHE HB2 1 4 THR H . . 4.480 4.125 2.822 4.545 0.065 8 0 "[ . 1]" 1
123 1 3 PHE HB3 1 4 THR H . . 4.780 4.145 3.261 4.470 . 0 0 "[ . 1]" 1
124 1 4 THR H 1 4 THR MG . . 3.980 3.473 2.109 3.978 . 0 0 "[ . 1]" 1
125 1 11 TRP HB2 1 13 SER H . . 5.060 5.252 5.090 5.468 0.408 6 0 "[ . 1]" 1
126 1 13 SER H 1 14 VAL HB . . 4.880 4.798 4.748 4.847 . 0 0 "[ . 1]" 1
127 1 12 ILE HB 1 13 SER H . . 3.410 2.764 2.684 2.846 . 0 0 "[ . 1]" 1
128 1 21 ILE HA 1 22 CYS H . . 4.320 3.491 3.480 3.506 . 0 0 "[ . 1]" 1
129 1 22 CYS H 1 22 CYS QB . . 3.540 2.260 2.232 2.290 . 0 0 "[ . 1]" 1
130 1 21 ILE HB 1 22 CYS H . . 3.810 3.792 3.777 3.824 0.014 2 0 "[ . 1]" 1
131 1 21 ILE MG 1 22 CYS H . . 3.630 3.998 3.869 4.049 0.419 3 0 "[ . 1]" 1
132 1 19 ALA HA 1 20 VAL H . . 3.610 3.524 3.509 3.544 . 0 0 "[ . 1]" 1
133 1 20 VAL H 1 20 VAL HB . . 3.150 2.497 2.412 2.534 . 0 0 "[ . 1]" 1
134 1 19 ALA MB 1 20 VAL H . . 3.230 2.602 2.455 2.660 . 0 0 "[ . 1]" 1
135 1 20 VAL H 1 20 VAL MG2 . . 2.930 2.154 2.101 2.339 . 0 0 "[ . 1]" 1
136 1 13 SER HA 1 16 VAL H . . 4.180 3.699 3.621 3.794 . 0 0 "[ . 1]" 1
137 1 15 ALA HA 1 16 VAL H . . 4.360 3.528 3.513 3.550 . 0 0 "[ . 1]" 1
138 1 16 VAL H 1 17 LEU HG . . 4.680 3.815 3.768 3.858 . 0 0 "[ . 1]" 1
139 1 15 ALA MB 1 16 VAL H . . 3.420 2.485 2.403 2.557 . 0 0 "[ . 1]" 1
140 1 16 VAL H 1 16 VAL MG2 . . 3.010 1.852 1.820 1.894 . 0 0 "[ . 1]" 1
141 1 31 LEU H 1 31 LEU HA . . 2.940 2.944 2.941 2.946 0.006 4 0 "[ . 1]" 1
142 1 28 ALA HA 1 31 LEU H . . 3.860 3.667 3.625 3.703 . 0 0 "[ . 1]" 1
143 1 31 LEU H 1 31 LEU HB2 . . 3.000 2.416 2.407 2.435 . 0 0 "[ . 1]" 1
144 1 31 LEU H 1 31 LEU MD2 . . 3.880 4.058 4.019 4.110 0.230 5 0 "[ . 1]" 1
145 1 32 LYS H 1 32 LYS HA . . 2.840 2.925 2.921 2.927 0.087 2 0 "[ . 1]" 1
146 1 29 VAL HA 1 32 LYS H . . 3.680 3.560 3.526 3.611 . 0 0 "[ . 1]" 1
147 1 32 LYS H 1 32 LYS HE2 . . 5.110 5.037 4.977 5.069 . 0 0 "[ . 1]" 1
148 1 31 LEU HB2 1 32 LYS H . . 3.300 3.715 3.685 3.770 0.470 10 0 "[ . 1]" 1
149 1 32 LYS H 1 32 LYS HD3 . . 3.460 3.405 3.348 3.438 . 0 0 "[ . 1]" 1
150 1 29 VAL MG1 1 32 LYS H . . 4.770 4.747 4.723 4.783 0.013 10 0 "[ . 1]" 1
151 1 31 LEU MD1 1 32 LYS H . . 4.470 4.137 4.129 4.147 . 0 0 "[ . 1]" 1
152 1 21 ILE HA 1 24 ILE H . . 3.870 3.521 3.424 3.608 . 0 0 "[ . 1]" 1
153 1 23 LEU HA 1 24 ILE H . . 3.870 3.573 3.569 3.578 . 0 0 "[ . 1]" 1
154 1 16 VAL HA 1 17 LEU H . . 3.770 3.541 3.524 3.550 . 0 0 "[ . 1]" 1
155 1 17 LEU H 1 20 VAL HB . . 4.550 5.006 4.906 5.131 0.581 4 2 "[ +- 1]" 1
156 1 16 VAL HB 1 17 LEU H . . 3.520 2.655 2.574 2.781 . 0 0 "[ . 1]" 1
157 1 17 LEU H 1 17 LEU HB2 . . 2.970 2.822 2.783 2.848 . 0 0 "[ . 1]" 1
158 1 16 VAL MG2 1 17 LEU H . . 3.760 3.705 3.667 3.752 . 0 0 "[ . 1]" 1
159 1 17 LEU H 1 17 LEU MD2 . . 3.160 2.516 2.426 2.665 . 0 0 "[ . 1]" 1
160 1 21 ILE H 1 21 ILE HG13 . . 3.360 2.025 1.919 2.331 . 0 0 "[ . 1]" 1
161 1 21 ILE H 1 21 ILE MG . . 3.060 2.226 2.032 2.317 . 0 0 "[ . 1]" 1
162 1 5 MET HA 1 6 ASN H . . 3.790 2.757 2.135 3.564 . 0 0 "[ . 1]" 1
163 1 5 MET HB2 1 6 ASN H . . 4.520 3.776 1.885 4.627 0.107 2 0 "[ . 1]" 1
164 1 11 TRP H 1 11 TRP HB2 . . 3.710 2.540 2.438 2.627 . 0 0 "[ . 1]" 1
165 1 10 VAL HB 1 11 TRP H . . 4.290 2.676 2.574 2.798 . 0 0 "[ . 1]" 1
166 1 11 TRP H 1 14 VAL MG2 . . 4.830 4.745 4.647 4.819 . 0 0 "[ . 1]" 1
167 1 10 VAL MG1 1 11 TRP H . . 4.650 3.552 3.488 3.611 . 0 0 "[ . 1]" 1
168 1 10 VAL H 1 10 VAL MG1 . . 3.970 3.771 3.755 3.776 . 0 0 "[ . 1]" 1
169 1 10 VAL H 1 10 VAL MG2 . . 3.150 1.970 1.896 2.097 . 0 0 "[ . 1]" 1
170 1 9 THR MG 1 10 VAL H . . 4.280 3.856 3.680 3.926 . 0 0 "[ . 1]" 1
171 1 32 LYS H 1 34 TYR H . . 3.960 3.579 2.843 3.944 . 0 0 "[ . 1]" 1
172 1 27 TRP H 1 27 TRP HE3 . . 5.180 2.989 2.826 3.167 . 0 0 "[ . 1]" 1
173 1 32 LYS H 1 32 LYS HB2 . . 2.910 2.356 2.345 2.369 . 0 0 "[ . 1]" 1
174 1 23 LEU H 1 23 LEU HB2 . . 3.480 2.120 2.081 2.160 . 0 0 "[ . 1]" 1
175 1 17 LEU H 1 17 LEU HG . . 2.970 1.870 1.834 1.904 . 0 0 "[ . 1]" 1
176 1 20 VAL HA 1 21 ILE H . . 4.300 3.584 3.580 3.589 . 0 0 "[ . 1]" 1
177 1 25 ILE H 1 25 ILE HB . . 3.180 2.505 2.448 2.553 . 0 0 "[ . 1]" 1
178 1 16 VAL H 1 16 VAL HB . . 3.220 2.637 2.618 2.663 . 0 0 "[ . 1]" 1
179 1 23 LEU H 1 23 LEU MD1 . . 3.320 2.502 2.354 2.650 . 0 0 "[ . 1]" 1
180 1 23 LEU HA 1 26 VAL H . . 3.800 3.506 3.350 3.583 . 0 0 "[ . 1]" 1
181 1 11 TRP HA 1 12 ILE H . . 4.550 3.489 3.453 3.511 . 0 0 "[ . 1]" 1
182 1 9 THR H 1 10 VAL MG2 . . 4.640 3.954 3.830 4.082 . 0 0 "[ . 1]" 1
183 1 6 ASN QB 1 8 THR H . . 5.150 3.567 2.496 4.706 . 0 0 "[ . 1]" 1
184 1 35 SER H 1 36 MET HG2 . . 5.530 5.603 5.415 5.800 0.270 4 0 "[ . 1]" 1
185 1 8 THR HA 1 11 TRP HD1 . . 3.680 2.494 2.045 2.898 . 0 0 "[ . 1]" 1
186 1 27 TRP HA 1 27 TRP HD1 . . 3.720 2.700 2.586 2.799 . 0 0 "[ . 1]" 1
187 1 27 TRP HB2 1 27 TRP HD1 . . 4.070 3.885 3.879 3.892 . 0 0 "[ . 1]" 1
188 1 31 LEU HA 1 34 TYR QE . . 5.390 4.554 3.494 5.573 0.183 10 0 "[ . 1]" 1
189 1 11 TRP HA 1 11 TRP HE3 . . 4.490 3.148 2.835 3.405 . 0 0 "[ . 1]" 1
190 1 3 PHE HA 1 3 PHE QD . . 4.240 3.040 2.595 3.725 . 0 0 "[ . 1]" 1
191 1 27 TRP HD1 1 30 ALA MB . . 4.090 3.495 3.336 3.667 . 0 0 "[ . 1]" 1
192 1 8 THR MG 1 11 TRP HD1 . . 4.430 3.969 3.473 4.443 0.013 4 0 "[ . 1]" 1
193 1 34 TYR QD 1 37 VAL QG . . 4.500 3.223 2.141 4.085 . 0 0 "[ . 1]" 1
194 1 27 TRP HD1 1 31 LEU MD1 . . 3.950 2.200 1.993 2.305 . 0 0 "[ . 1]" 1
195 1 26 VAL MG1 1 27 TRP HD1 . . 4.610 4.577 4.438 4.670 0.060 8 0 "[ . 1]" 1
196 1 27 TRP HD1 1 31 LEU MD2 . . 3.810 3.162 3.044 3.343 . 0 0 "[ . 1]" 1
197 1 10 VAL MG2 1 11 TRP HD1 . . 4.580 4.459 4.150 4.640 0.060 1 0 "[ . 1]" 1
198 1 11 TRP HD1 1 12 ILE MD . . 4.800 4.090 3.748 4.465 . 0 0 "[ . 1]" 1
199 1 10 VAL MG1 1 11 TRP HD1 . . 4.870 4.484 4.077 4.888 0.018 1 0 "[ . 1]" 1
200 1 11 TRP HE3 1 14 VAL MG1 . . 4.810 3.760 3.182 4.045 . 0 0 "[ . 1]" 1
201 1 7 ASP QB 1 11 TRP HD1 . . 4.580 4.076 3.678 4.449 . 0 0 "[ . 1]" 1
202 1 11 TRP HB2 1 11 TRP HE3 . . 4.330 4.107 4.045 4.171 . 0 0 "[ . 1]" 1
203 1 37 VAL HA 1 37 VAL HB . . 2.840 2.581 2.512 2.612 . 0 0 "[ . 1]" 1
204 1 36 MET HA 1 36 MET HG2 . . 3.630 2.555 2.505 2.603 . 0 0 "[ . 1]" 1
205 1 36 MET HA 1 36 MET HG3 . . 3.240 3.180 3.087 3.266 0.026 2 0 "[ . 1]" 1
206 1 35 SER HA 1 35 SER HB2 . . 3.020 2.624 2.405 3.026 0.006 8 0 "[ . 1]" 1
207 1 34 TYR HA 1 34 TYR QD . . 4.540 3.553 3.074 3.745 . 0 0 "[ . 1]" 1
208 1 32 LYS HA 1 32 LYS HB2 . . 2.790 2.840 2.831 2.852 0.062 9 0 "[ . 1]" 1
209 1 32 LYS HA 1 32 LYS HD3 . . 2.810 2.247 2.223 2.267 . 0 0 "[ . 1]" 1
210 1 29 VAL HA 1 32 LYS HB2 . . 3.530 2.404 2.389 2.426 . 0 0 "[ . 1]" 1
211 1 32 LYS HA 1 32 LYS HB3 . . 2.790 2.838 2.825 2.850 0.060 10 0 "[ . 1]" 1
212 1 29 VAL HA 1 32 LYS HB3 . . 3.680 3.316 3.278 3.381 . 0 0 "[ . 1]" 1
213 1 32 LYS HB2 1 32 LYS HD3 . . 3.030 2.515 2.504 2.535 . 0 0 "[ . 1]" 1
214 1 32 LYS HA 1 32 LYS HE2 . . 4.370 4.424 4.412 4.435 0.065 5 0 "[ . 1]" 1
215 1 32 LYS HB2 1 32 LYS HE3 . . 4.100 4.127 4.120 4.135 0.035 10 0 "[ . 1]" 1
216 1 32 LYS HB2 1 32 LYS HE2 . . 4.040 3.358 3.276 3.419 . 0 0 "[ . 1]" 1
217 1 32 LYS HD3 1 32 LYS HE2 . . 2.850 2.345 2.330 2.370 . 0 0 "[ . 1]" 1
218 1 32 LYS HE3 1 32 LYS HG2 . . 3.170 2.301 2.285 2.336 . 0 0 "[ . 1]" 1
219 1 32 LYS HE2 1 32 LYS HG2 . . 3.160 2.526 2.485 2.555 . 0 0 "[ . 1]" 1
220 1 32 LYS HD3 1 32 LYS HE3 . . 2.890 2.985 2.981 2.989 0.099 10 0 "[ . 1]" 1
221 1 32 LYS HD3 1 32 LYS HG2 . . 2.640 2.764 2.752 2.776 0.136 8 0 "[ . 1]" 1
222 1 28 ALA HA 1 32 LYS HD3 . . 4.690 3.610 3.560 3.691 . 0 0 "[ . 1]" 1
223 1 32 LYS HB2 1 32 LYS HG2 . . 2.610 2.349 2.337 2.357 . 0 0 "[ . 1]" 1
224 1 29 VAL HA 1 32 LYS HG2 . . 3.860 3.882 3.873 3.889 0.029 3 0 "[ . 1]" 1
225 1 31 LEU HB2 1 31 LEU MD2 . . 3.280 2.201 2.186 2.221 . 0 0 "[ . 1]" 1
226 1 31 LEU HB3 1 31 LEU MD1 . . 3.160 3.198 3.197 3.200 0.040 5 0 "[ . 1]" 1
227 1 28 ALA HA 1 31 LEU HB3 . . 4.210 4.233 4.222 4.242 0.032 4 0 "[ . 1]" 1
228 1 28 ALA HA 1 31 LEU HB2 . . 3.670 2.912 2.895 2.927 . 0 0 "[ . 1]" 1
229 1 31 LEU HA 1 31 LEU MD1 . . 2.580 2.370 2.339 2.397 . 0 0 "[ . 1]" 1
230 1 31 LEU HB3 1 31 LEU MD2 . . 2.730 2.443 2.422 2.453 . 0 0 "[ . 1]" 1
231 1 31 LEU MD1 1 31 LEU HG . . 2.530 2.126 2.125 2.127 . 0 0 "[ . 1]" 1
232 1 31 LEU HB2 1 31 LEU MD1 . . 3.210 2.471 2.449 2.482 . 0 0 "[ . 1]" 1
233 1 31 LEU HA 1 31 LEU HG . . 3.500 2.670 2.638 2.694 . 0 0 "[ . 1]" 1
234 1 30 ALA HA 1 30 ALA MB . . 2.470 2.139 2.138 2.141 . 0 0 "[ . 1]" 1
235 1 27 TRP HA 1 30 ALA MB . . 3.180 2.324 2.255 2.361 . 0 0 "[ . 1]" 1
236 1 29 VAL MG1 1 30 ALA HA . . 3.700 3.798 3.789 3.806 0.106 4 0 "[ . 1]" 1
237 1 29 VAL HA 1 29 VAL MG2 . . 2.650 2.240 2.219 2.255 . 0 0 "[ . 1]" 1
238 1 29 VAL HB 1 29 VAL MG2 . . 2.420 2.124 2.121 2.126 . 0 0 "[ . 1]" 1
239 1 29 VAL HA 1 29 VAL MG1 . . 2.840 2.469 2.456 2.479 . 0 0 "[ . 1]" 1
240 1 29 VAL HB 1 29 VAL MG1 . . 2.430 2.130 2.129 2.132 . 0 0 "[ . 1]" 1
241 1 28 ALA HA 1 28 ALA MB . . 2.450 2.131 2.128 2.133 . 0 0 "[ . 1]" 1
242 1 28 ALA HA 1 31 LEU MD2 . . 3.820 3.660 3.646 3.672 . 0 0 "[ . 1]" 1
243 1 27 TRP HB3 1 30 ALA MB . . 4.690 4.362 4.286 4.412 . 0 0 "[ . 1]" 1
244 1 27 TRP HB2 1 28 ALA MB . . 4.530 4.102 4.071 4.149 . 0 0 "[ . 1]" 1
245 1 26 VAL MG1 1 27 TRP HA . . 3.940 3.252 3.213 3.275 . 0 0 "[ . 1]" 1
246 1 27 TRP HA 1 31 LEU MD2 . . 4.680 3.818 3.755 3.902 . 0 0 "[ . 1]" 1
247 1 23 LEU HA 1 26 VAL HB . . 3.460 3.135 2.891 3.224 . 0 0 "[ . 1]" 1
248 1 17 LEU HA 1 20 VAL MG2 . . 3.070 2.509 2.333 2.826 . 0 0 "[ . 1]" 1
249 1 17 LEU HA 1 17 LEU MD2 . . 2.700 2.180 2.043 2.260 . 0 0 "[ . 1]" 1
250 1 17 LEU HA 1 20 VAL HB . . 3.480 2.362 2.241 2.523 . 0 0 "[ . 1]" 1
251 1 14 VAL HA 1 17 LEU HB2 . . 3.740 3.302 3.108 3.443 . 0 0 "[ . 1]" 1
252 1 19 ALA MB 1 22 CYS QB . . 3.960 3.701 3.588 3.800 . 0 0 "[ . 1]" 1
253 1 22 CYS QB 1 23 LEU MD1 . . 3.620 2.822 2.697 3.134 . 0 0 "[ . 1]" 1
254 1 21 ILE HA 1 21 ILE HG13 . . 3.910 3.556 3.547 3.564 . 0 0 "[ . 1]" 1
255 1 16 VAL HA 1 19 ALA MB . . 3.240 2.856 2.621 2.973 . 0 0 "[ . 1]" 1
256 1 15 ALA HA 1 15 ALA MB . . 2.580 2.132 2.131 2.134 . 0 0 "[ . 1]" 1
257 1 13 SER HA 1 16 VAL MG2 . . 3.320 2.982 2.840 3.217 . 0 0 "[ . 1]" 1
258 1 17 LEU HA 1 17 LEU HB2 . . 3.050 3.002 2.999 3.005 . 0 0 "[ . 1]" 1
259 1 14 VAL HA 1 17 LEU MD2 . . 3.480 3.474 3.408 3.512 0.032 7 0 "[ . 1]" 1
260 1 17 LEU MD2 1 20 VAL HB . . 3.790 3.849 3.826 3.875 0.085 4 0 "[ . 1]" 1
261 1 17 LEU HB3 1 17 LEU MD2 . . 2.700 2.426 2.408 2.459 . 0 0 "[ . 1]" 1
262 1 17 LEU MD2 1 17 LEU HG . . 2.440 2.130 2.122 2.131 . 0 0 "[ . 1]" 1
263 1 17 LEU HA 1 17 LEU HG . . 3.660 3.396 3.365 3.423 . 0 0 "[ . 1]" 1
264 1 14 VAL HA 1 17 LEU HG . . 3.890 1.952 1.927 1.979 . 0 0 "[ . 1]" 1
265 1 12 ILE HA 1 12 ILE MG . . 2.840 2.629 2.571 2.688 . 0 0 "[ . 1]" 1
266 1 12 ILE HA 1 12 ILE HG13 . . 3.310 2.346 2.335 2.355 . 0 0 "[ . 1]" 1
267 1 12 ILE HB 1 12 ILE MG . . 2.610 2.126 2.125 2.128 . 0 0 "[ . 1]" 1
268 1 12 ILE HA 1 12 ILE MD . . 3.010 2.518 2.381 2.639 . 0 0 "[ . 1]" 1
269 1 12 ILE HB 1 12 ILE MD . . 2.750 2.421 2.399 2.442 . 0 0 "[ . 1]" 1
270 1 12 ILE MD 1 12 ILE HG13 . . 2.400 2.117 2.116 2.118 . 0 0 "[ . 1]" 1
271 1 12 ILE HG12 1 12 ILE MG . . 3.350 2.283 2.262 2.301 . 0 0 "[ . 1]" 1
272 1 9 THR HA 1 12 ILE MD . . 3.220 2.058 1.855 2.362 . 0 0 "[ . 1]" 1
273 1 12 ILE HG13 1 12 ILE MG . . 2.450 2.449 2.434 2.465 0.015 7 0 "[ . 1]" 1
274 1 11 TRP HB2 1 11 TRP HD1 . . 4.080 2.673 2.602 2.741 . 0 0 "[ . 1]" 1
275 1 7 ASP HA 1 10 VAL HB . . 4.080 3.823 3.543 4.005 . 0 0 "[ . 1]" 1
276 1 9 THR HB 1 9 THR MG . . 2.430 2.134 2.133 2.135 . 0 0 "[ . 1]" 1
277 1 9 THR HB 1 12 ILE HB . . 4.510 4.544 4.527 4.569 0.059 9 0 "[ . 1]" 1
278 1 8 THR HA 1 8 THR MG . . 2.850 2.386 2.347 2.413 . 0 0 "[ . 1]" 1
279 1 8 THR HB 1 8 THR MG . . 2.530 2.135 2.133 2.136 . 0 0 "[ . 1]" 1
280 1 8 THR MG 1 11 TRP HB2 . . 4.210 4.033 3.823 4.227 0.017 4 0 "[ . 1]" 1
281 1 8 THR MG 1 12 ILE HG12 . . 3.720 3.546 3.433 3.668 . 0 0 "[ . 1]" 1
282 1 7 ASP QB 1 10 VAL HB . . 4.120 3.482 2.342 3.795 . 0 0 "[ . 1]" 1
283 1 7 ASP QB 1 10 VAL MG2 . . 3.760 2.934 1.915 3.423 . 0 0 "[ . 1]" 1
284 1 30 ALA MB 1 34 TYR QB . . 4.360 3.388 2.826 3.841 . 0 0 "[ . 1]" 1
285 1 5 MET HB2 1 5 MET HG2 . . 3.020 2.615 2.406 3.010 . 0 0 "[ . 1]" 1
286 1 5 MET HB3 1 5 MET HG2 . . 3.040 2.663 2.377 3.010 . 0 0 "[ . 1]" 1
287 1 21 ILE HA 1 24 ILE HG12 . . 3.590 1.973 1.808 2.225 . 0 0 "[ . 1]" 1
288 1 21 ILE HA 1 21 ILE MG . . 2.730 2.306 2.276 2.368 . 0 0 "[ . 1]" 1
289 1 21 ILE HA 1 24 ILE MD . . 3.080 2.866 2.694 3.053 . 0 0 "[ . 1]" 1
290 1 21 ILE MD 1 21 ILE HG13 . . 2.570 2.120 2.120 2.122 . 0 0 "[ . 1]" 1
291 1 21 ILE HB 1 21 ILE MD . . 2.870 2.249 2.227 2.259 . 0 0 "[ . 1]" 1
292 1 21 ILE MD 1 21 ILE HG12 . . 2.490 2.118 2.117 2.120 . 0 0 "[ . 1]" 1
293 1 21 ILE HG13 1 21 ILE MG . . 2.840 2.721 2.703 2.793 . 0 0 "[ . 1]" 1
294 1 21 ILE HG12 1 21 ILE MG . . 2.290 2.156 2.133 2.168 . 0 0 "[ . 1]" 1
295 1 21 ILE HB 1 21 ILE MG . . 2.470 2.126 2.124 2.127 . 0 0 "[ . 1]" 1
296 1 21 ILE HA 1 24 ILE MG . . 3.270 3.213 3.096 3.280 0.010 8 0 "[ . 1]" 1
297 1 24 ILE HB 1 24 ILE MD . . 2.800 2.277 2.238 2.307 . 0 0 "[ . 1]" 1
298 1 24 ILE MD 1 28 ALA MB . . 3.810 3.854 3.848 3.858 0.048 4 0 "[ . 1]" 1
299 1 24 ILE HA 1 24 ILE MG . . 3.020 2.324 2.297 2.361 . 0 0 "[ . 1]" 1
300 1 24 ILE MG 1 27 TRP HB2 . . 4.600 4.617 4.575 4.637 0.037 2 0 "[ . 1]" 1
301 1 12 ILE HA 1 12 ILE HG12 . . 3.750 3.592 3.573 3.613 . 0 0 "[ . 1]" 1
302 1 24 ILE HA 1 24 ILE HG12 . . 3.860 3.888 3.861 3.938 0.078 5 0 "[ . 1]" 1
303 1 25 ILE HA 1 25 ILE MG . . 2.730 2.421 2.382 2.461 . 0 0 "[ . 1]" 1
304 1 25 ILE HB 1 25 ILE MG . . 2.480 2.129 2.127 2.129 . 0 0 "[ . 1]" 1
305 1 25 ILE HB 1 25 ILE MD . . 2.910 2.347 2.339 2.356 . 0 0 "[ . 1]" 1
306 1 25 ILE HA 1 25 ILE HG12 . . 3.620 2.624 2.611 2.654 . 0 0 "[ . 1]" 1
307 1 37 VAL HA 1 37 VAL QG . . 2.810 2.192 2.172 2.231 . 0 0 "[ . 1]" 1
308 1 11 TRP HA 1 14 VAL HB . . 3.740 2.693 2.429 2.879 . 0 0 "[ . 1]" 1
309 1 10 VAL HA 1 10 VAL MG1 . . 3.500 2.376 2.354 2.409 . 0 0 "[ . 1]" 1
310 1 10 VAL HA 1 10 VAL MG2 . . 2.900 2.393 2.338 2.418 . 0 0 "[ . 1]" 1
311 1 10 VAL MG1 1 10 VAL MG2 . . 2.560 2.088 2.083 2.092 . 0 0 "[ . 1]" 1
312 1 14 VAL HB 1 14 VAL MG2 . . 2.450 2.128 2.123 2.130 . 0 0 "[ . 1]" 1
313 1 26 VAL HA 1 26 VAL MG1 . . 2.680 2.457 2.450 2.474 . 0 0 "[ . 1]" 1
314 1 26 VAL HA 1 26 VAL MG2 . . 2.680 2.330 2.323 2.339 . 0 0 "[ . 1]" 1
315 1 26 VAL HB 1 26 VAL MG2 . . 2.480 2.128 2.126 2.128 . 0 0 "[ . 1]" 1
316 1 26 VAL HB 1 26 VAL MG1 . . 2.510 2.132 2.131 2.134 . 0 0 "[ . 1]" 1
317 1 23 LEU HA 1 26 VAL MG2 . . 3.120 2.703 2.597 2.801 . 0 0 "[ . 1]" 1
318 1 20 VAL HA 1 20 VAL MG1 . . 2.520 2.418 2.378 2.480 . 0 0 "[ . 1]" 1
319 1 20 VAL HB 1 20 VAL MG1 . . 2.510 2.129 2.126 2.131 . 0 0 "[ . 1]" 1
320 1 20 VAL HA 1 20 VAL MG2 . . 2.530 2.324 2.242 2.350 . 0 0 "[ . 1]" 1
321 1 16 VAL HA 1 16 VAL MG2 . . 2.560 2.483 2.463 2.506 . 0 0 "[ . 1]" 1
322 1 16 VAL HA 1 16 VAL MG1 . . 2.620 2.326 2.306 2.347 . 0 0 "[ . 1]" 1
323 1 16 VAL HB 1 16 VAL MG1 . . 2.560 2.129 2.128 2.130 . 0 0 "[ . 1]" 1
324 1 16 VAL HB 1 16 VAL MG2 . . 2.530 2.127 2.123 2.130 . 0 0 "[ . 1]" 1
325 1 16 VAL MG1 1 19 ALA MB . . 3.130 3.125 3.068 3.163 0.033 7 0 "[ . 1]" 1
326 1 15 ALA MB 1 16 VAL MG2 . . 2.820 2.860 2.839 2.877 0.057 5 0 "[ . 1]" 1
327 1 14 VAL HA 1 14 VAL MG2 . . 2.610 2.351 2.342 2.361 . 0 0 "[ . 1]" 1
328 1 14 VAL HA 1 14 VAL MG1 . . 2.650 2.419 2.395 2.435 . 0 0 "[ . 1]" 1
329 1 14 VAL HB 1 14 VAL MG1 . . 2.450 2.128 2.126 2.130 . 0 0 "[ . 1]" 1
330 1 23 LEU HA 1 23 LEU MD1 . . 2.700 2.311 2.163 2.419 . 0 0 "[ . 1]" 1
331 1 29 VAL HA 1 32 LYS HD3 . . 4.690 4.668 4.640 4.685 . 0 0 "[ . 1]" 1
332 1 28 ALA HA 1 31 LEU MD1 . . 4.400 4.336 4.292 4.370 . 0 0 "[ . 1]" 1
333 1 27 TRP HD1 1 31 LEU HB2 . . 5.060 5.056 4.933 5.077 0.017 5 0 "[ . 1]" 1
334 1 31 LEU HA 1 34 TYR QD . . 4.550 3.157 2.366 3.650 . 0 0 "[ . 1]" 1
335 1 28 ALA MB 1 29 VAL MG2 . . 2.900 2.911 2.905 2.917 0.017 3 0 "[ . 1]" 1
336 1 27 TRP HB2 1 28 ALA HA . . 4.750 4.556 4.524 4.589 . 0 0 "[ . 1]" 1
337 1 26 VAL MG1 1 27 TRP HB3 . . 4.820 5.157 5.100 5.212 0.392 5 0 "[ . 1]" 1
338 1 27 TRP HB2 1 30 ALA MB . . 5.010 5.008 4.959 5.038 0.028 2 0 "[ . 1]" 1
339 1 26 VAL H 1 26 VAL MG1 . . 4.480 3.742 3.737 3.746 . 0 0 "[ . 1]" 1
340 1 22 CYS HA 1 25 ILE MD . . 3.060 2.101 1.896 2.266 . 0 0 "[ . 1]" 1
341 1 20 VAL HA 1 23 LEU HB3 . . 4.100 4.105 4.001 4.142 0.042 4 0 "[ . 1]" 1
342 1 20 VAL HA 1 23 LEU HB2 . . 3.800 2.544 2.459 2.579 . 0 0 "[ . 1]" 1
343 1 22 CYS HA 1 25 ILE HB . . 3.660 3.210 2.979 3.441 . 0 0 "[ . 1]" 1
344 1 21 ILE MD 1 22 CYS HA . . 3.080 2.524 2.486 2.571 . 0 0 "[ . 1]" 1
345 1 17 LEU H 1 20 VAL MG2 . . 4.290 4.017 3.859 4.287 . 0 0 "[ . 1]" 1
346 1 19 ALA HA 1 22 CYS QB . . 3.780 2.583 2.313 2.893 . 0 0 "[ . 1]" 1
347 1 14 VAL MG1 1 15 ALA HA . . 3.550 3.563 3.546 3.583 0.033 5 0 "[ . 1]" 1
348 1 14 VAL MG2 1 17 LEU HG . . 3.880 3.890 3.854 3.913 0.033 5 0 "[ . 1]" 1
349 1 11 TRP HA 1 14 VAL MG2 . . 3.410 2.674 2.544 2.868 . 0 0 "[ . 1]" 1
350 1 11 TRP HA 1 14 VAL MG1 . . 4.350 4.040 3.806 4.188 . 0 0 "[ . 1]" 1
351 1 11 TRP HE3 1 14 VAL MG2 . . 4.310 3.799 3.164 4.157 . 0 0 "[ . 1]" 1
352 1 12 ILE HB 1 15 ALA MB . . 4.560 4.623 4.601 4.650 0.090 9 0 "[ . 1]" 1
353 1 9 THR HA 1 12 ILE HB . . 3.310 2.032 1.908 2.174 . 0 0 "[ . 1]" 1
354 1 8 THR HB 1 12 ILE MD . . 3.900 3.682 3.617 3.710 . 0 0 "[ . 1]" 1
355 1 7 ASP QB 1 10 VAL MG1 . . 4.830 4.150 2.985 4.512 . 0 0 "[ . 1]" 1
356 1 7 ASP HA 1 10 VAL MG1 . . 4.770 4.583 4.273 4.805 0.035 4 0 "[ . 1]" 1
357 1 10 VAL MG1 1 11 TRP HA . . 4.500 3.560 3.499 3.619 . 0 0 "[ . 1]" 1
358 1 9 THR MG 1 12 ILE MG . . 3.000 2.858 2.808 2.956 . 0 0 "[ . 1]" 1
359 1 9 THR MG 1 12 ILE HB . . 3.840 2.682 2.587 2.830 . 0 0 "[ . 1]" 1
360 1 9 THR MG 1 10 VAL HA . . 4.290 3.848 3.629 3.934 . 0 0 "[ . 1]" 1
361 1 6 ASN HA 1 6 ASN QB . . 2.690 2.352 2.185 2.404 . 0 0 "[ . 1]" 1
362 1 5 MET HB2 1 5 MET HG3 . . 3.090 2.594 2.353 3.011 . 0 0 "[ . 1]" 1
363 1 5 MET HA 1 5 MET HG3 . . 3.650 3.180 2.457 3.774 0.124 8 0 "[ . 1]" 1
364 1 4 THR HA 1 4 THR MG . . 2.780 2.366 2.327 2.400 . 0 0 "[ . 1]" 1
365 1 4 THR HB 1 4 THR MG . . 2.610 2.134 2.133 2.136 . 0 0 "[ . 1]" 1
366 1 34 TYR HA 1 37 VAL QG . . 4.470 2.552 1.837 4.360 . 0 0 "[ . 1]" 1
367 1 36 MET HB2 1 37 VAL QG . . 4.810 4.621 4.053 4.956 0.146 2 0 "[ . 1]" 1
368 1 36 MET HB3 1 37 VAL QG . . 5.530 4.988 4.736 5.060 . 0 0 "[ . 1]" 1
369 1 35 SER HB2 1 36 MET HG3 . . 5.120 4.090 2.783 4.799 . 0 0 "[ . 1]" 1
370 1 34 TYR QD 1 35 SER HB2 . . 5.740 4.350 2.781 5.785 0.045 9 0 "[ . 1]" 1
371 1 30 ALA HA 1 31 LEU MD1 . . 5.360 3.976 3.953 4.011 . 0 0 "[ . 1]" 1
372 1 29 VAL HB 1 30 ALA HA . . 5.120 4.870 4.855 4.883 . 0 0 "[ . 1]" 1
373 1 29 VAL MG2 1 32 LYS HG2 . . 4.260 4.303 4.292 4.313 0.053 7 0 "[ . 1]" 1
374 1 29 VAL HB 1 30 ALA MB . . 3.860 4.139 4.121 4.164 0.304 10 0 "[ . 1]" 1
375 1 29 VAL MG1 1 32 LYS HB2 . . 4.260 4.271 4.262 4.278 0.018 3 0 "[ . 1]" 1
376 1 29 VAL MG2 1 32 LYS HB2 . . 3.910 3.952 3.933 3.973 0.063 10 0 "[ . 1]" 1
377 1 22 CYS QB 1 26 VAL MG2 . . 5.310 4.243 3.699 4.551 . 0 0 "[ . 1]" 1
378 1 26 VAL MG1 1 27 TRP HB2 . . 4.690 4.628 4.551 4.698 0.008 5 0 "[ . 1]" 1
379 1 24 ILE MG 1 27 TRP HE3 . . 4.150 3.658 3.480 3.880 . 0 0 "[ . 1]" 1
380 1 21 ILE MD 1 22 CYS QB . . 5.360 2.951 2.613 3.374 . 0 0 "[ . 1]" 1
381 1 20 VAL MG1 1 23 LEU HB2 . . 3.530 3.557 3.510 3.578 0.048 3 0 "[ . 1]" 1
382 1 16 VAL MG1 1 16 VAL MG2 . . 2.040 2.086 2.081 2.089 0.049 6 0 "[ . 1]" 1
383 1 8 THR MG 1 12 ILE MD . . 2.670 1.853 1.810 1.881 . 0 0 "[ . 1]" 1
384 1 9 THR HA 1 12 ILE HG13 . . 4.420 4.179 4.069 4.257 . 0 0 "[ . 1]" 1
385 1 11 TRP HB2 1 14 VAL HB . . 4.900 4.941 4.908 4.950 0.050 3 0 "[ . 1]" 1
386 1 10 VAL HB 1 11 TRP HD1 . . 5.790 3.332 2.870 3.711 . 0 0 "[ . 1]" 1
387 1 10 VAL MG1 1 11 TRP HE3 . . 6.110 5.215 4.733 5.683 . 0 0 "[ . 1]" 1
388 1 8 THR MG 1 12 ILE HG13 . . 4.130 4.158 4.147 4.175 0.045 7 0 "[ . 1]" 1
389 1 7 ASP QB 1 8 THR MG . . 6.720 5.571 5.372 5.793 . 0 0 "[ . 1]" 1
390 1 6 ASN HA 1 7 ASP HA . . 7.160 4.519 4.314 4.808 . 0 0 "[ . 1]" 1
391 1 7 ASP HA 1 10 VAL MG2 . . 3.960 2.149 1.901 2.584 . 0 0 "[ . 1]" 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 13
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 3.683
_Distance_constraint_stats_list.Viol_max 0.048
_Distance_constraint_stats_list.Viol_rms 0.0092
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0263
_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 8 THR 0.000 0.000 . 0 "[ . 1]"
1 9 THR 0.000 0.000 . 0 "[ . 1]"
1 11 TRP 0.000 0.000 . 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.136 0.035 8 0 "[ . 1]"
1 15 ALA 0.233 0.048 9 0 "[ . 1]"
1 16 VAL 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.136 0.035 8 0 "[ . 1]"
1 19 ALA 0.233 0.048 9 0 "[ . 1]"
1 20 VAL 0.000 0.000 . 0 "[ . 1]"
1 21 ILE 0.000 0.000 . 0 "[ . 1]"
1 23 LEU 0.000 0.000 . 0 "[ . 1]"
1 24 ILE 0.000 0.000 . 0 "[ . 1]"
1 25 ILE 0.000 0.000 . 0 "[ . 1]"
1 27 TRP 0.000 0.000 . 0 "[ . 1]"
1 28 ALA 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 THR O 1 12 ILE H 2.200 . 2.700 2.427 2.282 2.555 . 0 0 "[ . 1]" 2
2 1 9 THR O 1 13 SER H 2.200 . 2.700 2.135 2.025 2.380 . 0 0 "[ . 1]" 2
3 1 11 TRP O 1 15 ALA H 2.200 . 2.700 1.971 1.916 2.052 . 0 0 "[ . 1]" 2
4 1 12 ILE O 1 16 VAL H 2.200 . 2.700 2.318 2.143 2.533 . 0 0 "[ . 1]" 2
5 1 13 SER O 1 17 LEU H 2.200 . 2.700 2.706 2.640 2.735 0.035 8 0 "[ . 1]" 2
6 1 15 ALA O 1 19 ALA H 2.200 . 2.700 2.711 2.645 2.748 0.048 9 0 "[ . 1]" 2
7 1 16 VAL O 1 20 VAL H 2.200 . 2.700 1.930 1.894 2.018 . 0 0 "[ . 1]" 2
8 1 17 LEU O 1 21 ILE H 2.200 . 2.700 1.972 1.866 2.089 . 0 0 "[ . 1]" 2
9 1 19 ALA O 1 23 LEU H 2.200 . 2.700 2.205 2.125 2.318 . 0 0 "[ . 1]" 2
10 1 20 VAL O 1 24 ILE H 2.200 . 2.700 2.166 2.035 2.381 . 0 0 "[ . 1]" 2
11 1 21 ILE O 1 25 ILE H 2.200 . 2.700 2.501 2.390 2.624 . 0 0 "[ . 1]" 2
12 1 24 ILE O 1 28 ALA H 2.200 . 2.700 1.850 1.813 1.895 . 0 0 "[ . 1]" 2
13 1 23 LEU O 1 27 TRP H 2.200 . 2.700 2.428 2.270 2.544 . 0 0 "[ . 1]" 2
stop_
save_
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