NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630634 |
6cot   |
30432 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cot
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 399
_Distance_constraint_stats_list.Viol_count 3249
_Distance_constraint_stats_list.Viol_total 17104.457
_Distance_constraint_stats_list.Viol_max 1.989
_Distance_constraint_stats_list.Viol_rms 0.1864
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1072
_Distance_constraint_stats_list.Viol_average_violations_only 0.2632
_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 MET 16.105 1.428 20 6 "[ * . ** -* +]"
1 3 ARG 55.689 1.017 10 20 [*********+-*********]
1 4 ILE 91.712 0.954 15 20 [************-*+*****]
1 5 SER 76.568 1.428 20 16 "[** *********- ** * +]"
1 6 ARG 86.530 0.984 12 16 "[* ****-**1 +*** ****]"
1 7 ILE 181.901 1.989 1 20 [+*******************]
1 8 ILE 188.506 1.989 1 14 "[+ **.****1 **** ***2]"
1 9 LEU 138.701 0.655 5 6 "[ +* -* .* *2]"
1 11 PHE 110.234 0.675 6 20 [*****+******-*******]
1 12 LEU 112.727 0.547 9 20 [********+*-*********]
1 13 PHE 186.322 0.842 16 20 [**********-****+****]
1 14 LEU 127.377 0.842 16 3 "[ - 1* .+ 2]"
1 15 ARG 130.819 0.776 16 20 [************-**+****]
1 16 LYS 80.954 0.888 11 20 [***-******+*********]
1 17 LYS 51.637 0.888 11 4 "[ - 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 MET HA 1 2 MET QB 2.500 . 3.400 2.447 2.177 2.584 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 3.000 . 3.800 2.530 2.219 3.415 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ARG H 2.600 . 3.500 2.316 2.200 2.505 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET QB 1 3 ARG HA 3.000 . 4.000 4.011 3.751 4.192 0.192 9 0 "[ . 1 . 2]" 1
5 1 2 MET QB 1 3 ARG H 2.700 . 3.600 2.757 2.170 3.611 0.011 9 0 "[ . 1 . 2]" 1
6 1 2 MET QG 1 3 ARG H 3.200 2.100 4.200 3.665 2.710 4.330 0.130 8 0 "[ . 1 . 2]" 1
7 1 2 MET HA 1 4 ILE MD 3.000 . 4.000 3.594 2.509 4.145 0.145 15 0 "[ . 1 . 2]" 1
8 1 2 MET HA 1 4 ILE MD 3.500 2.300 4.700 3.567 2.504 4.110 . 0 0 "[ . 1 . 2]" 1
9 1 2 MET QB 1 4 ILE MD 2.800 . 3.800 3.072 1.758 3.731 0.042 20 0 "[ . 1 . 2]" 1
10 1 2 MET QB 1 4 ILE MD 2.600 . 3.500 3.003 1.755 3.584 0.084 3 0 "[ . 1 . 2]" 1
11 1 2 MET QB 1 4 ILE H 2.800 . 3.800 2.289 1.752 4.754 0.954 15 1 "[ . 1 + 2]" 1
12 1 2 MET QG 1 4 ILE MD 3.200 2.100 3.500 3.302 1.997 3.686 0.186 6 0 "[ . 1 . 2]" 1
13 1 2 MET QG 1 4 ILE MD 2.900 2.100 3.900 3.256 1.991 3.645 0.109 11 0 "[ . 1 . 2]" 1
14 1 2 MET HA 1 5 SER H 3.400 2.200 5.100 5.237 4.900 5.806 0.706 15 1 "[ . 1 + 2]" 1
15 1 2 MET QB 1 5 SER HA 3.300 2.100 4.500 4.905 4.334 5.928 1.428 20 6 "[ * . ** -* +]" 1
16 1 2 MET QB 1 5 SER H 2.800 . 3.800 3.463 3.211 3.806 0.006 20 0 "[ . 1 . 2]" 1
17 1 3 ARG HA 1 3 ARG QD 2.800 . 3.800 2.908 1.962 3.956 0.156 4 0 "[ . 1 . 2]" 1
18 1 3 ARG HA 1 3 ARG QG 2.800 . 3.600 2.873 2.172 3.540 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG H 1 3 ARG HA 2.800 . 3.800 2.899 2.867 2.915 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG QB 1 3 ARG QD 2.500 . 3.400 2.354 2.181 2.851 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG QB 1 3 ARG HE 3.400 2.200 4.600 3.868 2.301 4.399 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG H 1 3 ARG QB 2.700 . 3.600 2.680 2.232 3.177 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 3 ARG QD 3.000 . 4.100 2.728 1.731 3.427 0.169 12 0 "[ . 1 . 2]" 1
24 1 3 ARG HE 1 3 ARG QG 3.400 2.300 4.600 2.426 2.186 3.225 0.114 12 0 "[ . 1 . 2]" 1
25 1 3 ARG H 1 3 ARG QG 2.800 . 3.800 3.002 1.840 3.929 0.129 15 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 4 ILE HA 3.300 2.100 4.500 4.501 4.220 5.071 0.571 10 5 "[ * . +* .- *]" 1
27 1 3 ARG HA 1 4 ILE HB 2.600 . 5.400 5.604 4.754 6.021 0.621 6 7 "[- *.+* 1 ** . * 2]" 1
28 1 3 ARG HA 1 4 ILE MD 3.200 2.100 4.300 3.651 3.106 3.963 . 0 0 "[ . 1 . 2]" 1
29 1 3 ARG HA 1 4 ILE QG 2.800 . 3.800 3.876 2.917 4.386 0.586 8 1 "[ . + 1 . 2]" 1
30 1 3 ARG HA 1 4 ILE MD 2.900 . 3.900 3.569 3.088 3.853 . 0 0 "[ . 1 . 2]" 1
31 1 3 ARG HA 1 4 ILE H 2.600 . 3.500 2.814 2.418 3.261 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG QB 1 4 ILE H 2.800 . 3.800 3.678 1.703 4.044 0.244 6 0 "[ . 1 . 2]" 1
33 1 3 ARG QD 1 4 ILE MD 2.800 . 3.800 3.366 1.883 4.351 0.551 10 2 "[ . +- . 2]" 1
34 1 3 ARG QD 1 4 ILE H 3.100 . 4.200 4.299 3.976 4.513 0.313 15 0 "[ . 1 . 2]" 1
35 1 3 ARG QG 1 4 ILE H 2.900 . 3.900 4.215 3.375 4.596 0.696 3 7 "[ + * *-1 *. * *2]" 1
36 1 3 ARG H 1 4 ILE HA 3.500 2.300 4.700 4.563 3.975 5.334 0.634 15 1 "[ . 1 + 2]" 1
37 1 3 ARG H 1 4 ILE MD 2.800 . 3.800 2.340 1.851 3.462 . 0 0 "[ . 1 . 2]" 1
38 1 3 ARG H 1 4 ILE QG 2.900 . 3.900 3.006 2.259 4.225 0.325 2 0 "[ . 1 . 2]" 1
39 1 3 ARG H 1 4 ILE MD 3.000 . 4.000 2.328 1.850 3.422 0.150 8 0 "[ . 1 . 2]" 1
40 1 3 ARG H 1 4 ILE H 2.900 . 3.900 2.505 1.853 3.874 0.047 20 0 "[ . 1 . 2]" 1
41 1 3 ARG HA 1 5 SER H 2.700 . 3.600 3.183 2.821 4.015 0.415 11 0 "[ . 1 . 2]" 1
42 1 3 ARG QB 1 5 SER H 3.000 . 4.400 3.984 2.496 4.588 0.188 6 0 "[ . 1 . 2]" 1
43 1 3 ARG QD 1 5 SER H 3.400 2.200 5.000 5.195 4.998 5.437 0.437 18 0 "[ . 1 . 2]" 1
44 1 3 ARG H 1 5 SER H 3.400 2.200 4.600 3.817 2.642 4.552 . 0 0 "[ . 1 . 2]" 1
45 1 3 ARG HA 1 6 ARG QB 2.800 . 3.800 2.947 2.021 3.846 0.046 11 0 "[ . 1 . 2]" 1
46 1 3 ARG HA 1 7 ILE H 3.500 2.300 4.700 3.702 2.867 5.717 1.017 10 5 "[ * . +* .- *]" 1
47 1 3 ARG QB 1 7 ILE H 3.000 . 4.000 4.079 3.449 4.237 0.237 16 0 "[ . 1 . 2]" 1
48 1 3 ARG QG 1 7 ILE H 3.100 . 5.100 4.806 3.489 5.530 0.430 7 0 "[ . 1 . 2]" 1
49 1 3 ARG H 1 7 ILE H 3.800 2.500 5.100 4.741 2.872 5.549 0.449 5 0 "[ . 1 . 2]" 1
50 1 4 ILE HA 1 4 ILE HB 2.500 . 3.400 2.859 2.730 3.025 . 0 0 "[ . 1 . 2]" 1
51 1 4 ILE HA 1 4 ILE MD 2.500 . 3.400 2.893 2.299 3.492 0.092 8 0 "[ . 1 . 2]" 1
52 1 4 ILE HA 1 4 ILE QG 2.600 . 3.500 3.308 2.511 3.469 . 0 0 "[ . 1 . 2]" 1
53 1 4 ILE HA 1 4 ILE MD 2.500 . 3.400 2.057 1.960 2.154 . 0 0 "[ . 1 . 2]" 1
54 1 4 ILE H 1 4 ILE HA 2.700 . 3.600 2.691 2.171 2.914 . 0 0 "[ . 1 . 2]" 1
55 1 4 ILE HB 1 4 ILE QG 2.500 . 3.400 2.201 2.179 2.498 . 0 0 "[ . 1 . 2]" 1
56 1 4 ILE HB 1 4 ILE MD 2.400 . 3.200 2.136 1.948 2.157 . 0 0 "[ . 1 . 2]" 1
57 1 4 ILE H 1 4 ILE HB 3.000 . 4.000 3.567 3.027 4.049 0.049 15 0 "[ . 1 . 2]" 1
58 1 4 ILE H 1 4 ILE MD 3.100 . 4.200 2.740 2.260 3.116 . 0 0 "[ . 1 . 2]" 1
59 1 4 ILE H 1 4 ILE QG 2.600 . 3.500 2.398 1.862 3.358 . 0 0 "[ . 1 . 2]" 1
60 1 4 ILE H 1 4 ILE MD 2.600 . 3.500 2.663 2.241 2.997 . 0 0 "[ . 1 . 2]" 1
61 1 4 ILE HA 1 5 SER H 3.000 . 4.000 2.834 2.762 3.056 . 0 0 "[ . 1 . 2]" 1
62 1 4 ILE HB 1 5 SER HA 2.900 . 4.700 4.754 4.617 4.827 0.127 10 0 "[ . 1 . 2]" 1
63 1 4 ILE HB 1 5 SER H 2.600 . 3.600 4.049 3.929 4.164 0.564 9 7 "[ *.** +1 *- . * 2]" 1
64 1 4 ILE MD 1 5 SER H 3.400 2.200 4.600 4.092 3.804 4.251 . 0 0 "[ . 1 . 2]" 1
65 1 4 ILE QG 1 5 SER HA 3.000 . 5.300 5.298 4.745 5.970 0.670 8 1 "[ . + 1 . 2]" 1
66 1 4 ILE QG 1 5 SER H 3.000 . 4.000 3.681 3.342 4.295 0.295 8 0 "[ . 1 . 2]" 1
67 1 4 ILE MD 1 5 SER H 2.600 . 3.500 3.723 3.537 3.813 0.313 19 0 "[ . 1 . 2]" 1
68 1 4 ILE H 1 5 SER HA 3.300 2.100 4.500 4.296 4.012 5.006 0.506 15 1 "[ . 1 + 2]" 1
69 1 4 ILE H 1 5 SER H 2.800 . 3.800 1.881 1.637 2.639 0.163 18 0 "[ . 1 . 2]" 1
70 1 4 ILE HA 1 6 ARG H 4.400 2.900 5.900 3.609 3.408 4.112 . 0 0 "[ . 1 . 2]" 1
71 1 4 ILE MD 1 6 ARG QG 2.400 . 4.800 5.129 5.011 5.266 0.466 17 0 "[ . 1 . 2]" 1
72 1 4 ILE H 1 6 ARG H 3.500 2.300 4.700 3.237 2.672 3.515 . 0 0 "[ . 1 . 2]" 1
73 1 4 ILE HA 1 7 ILE QG 2.700 . 3.600 3.727 3.390 3.934 0.334 3 0 "[ . 1 . 2]" 1
74 1 4 ILE HA 1 7 ILE H 2.800 . 3.800 3.273 3.020 3.670 . 0 0 "[ . 1 . 2]" 1
75 1 4 ILE MD 1 7 ILE HB 2.500 . 6.300 4.610 3.973 5.987 . 0 0 "[ . 1 . 2]" 1
76 1 4 ILE MD 1 7 ILE QG 2.400 . 3.700 3.769 3.265 4.215 0.515 8 1 "[ . + 1 . 2]" 1
77 1 4 ILE MD 1 7 ILE H 2.700 . 4.700 4.726 4.355 4.942 0.242 18 0 "[ . 1 . 2]" 1
78 1 4 ILE QG 1 7 ILE H 3.200 2.100 4.900 5.235 4.840 5.665 0.765 20 5 "[ * . *- .* +]" 1
79 1 4 ILE H 1 7 ILE H 3.500 2.300 4.700 3.305 2.661 3.796 . 0 0 "[ . 1 . 2]" 1
80 1 4 ILE HA 1 8 ILE QG 3.300 2.100 4.500 2.961 2.636 3.288 . 0 0 "[ . 1 . 2]" 1
81 1 4 ILE HA 1 8 ILE H 2.900 . 4.100 4.318 4.133 4.516 0.416 20 0 "[ . 1 . 2]" 1
82 1 4 ILE HB 1 8 ILE MD 2.700 . 3.600 3.298 3.007 3.755 0.155 8 0 "[ . 1 . 2]" 1
83 1 4 ILE QG 1 8 ILE MD 2.900 2.200 4.200 4.455 4.214 4.608 0.408 16 0 "[ . 1 . 2]" 1
84 1 4 ILE H 1 8 ILE HB 3.600 2.300 5.100 5.229 5.021 5.333 0.233 16 0 "[ . 1 . 2]" 1
85 1 4 ILE H 1 8 ILE MD 3.400 2.200 4.600 4.316 3.866 4.446 . 0 0 "[ . 1 . 2]" 1
86 1 5 SER HA 1 5 SER QB 2.400 . 3.200 2.413 2.255 2.529 . 0 0 "[ . 1 . 2]" 1
87 1 5 SER H 1 5 SER HA 2.700 . 3.600 2.781 2.658 2.877 . 0 0 "[ . 1 . 2]" 1
88 1 5 SER H 1 5 SER QB 2.900 . 3.600 3.069 2.809 3.441 . 0 0 "[ . 1 . 2]" 1
89 1 5 SER HA 1 6 ARG QB 2.600 . 4.000 4.544 4.423 4.984 0.984 12 5 "[ * 1 +* . * -]" 1
90 1 5 SER HA 1 6 ARG H 2.700 . 3.600 2.837 2.624 3.492 . 0 0 "[ . 1 . 2]" 1
91 1 5 SER H 1 6 ARG HA 3.300 2.100 4.500 4.024 3.897 4.120 . 0 0 "[ . 1 . 2]" 1
92 1 5 SER H 1 6 ARG QG 3.000 . 4.000 3.823 3.546 4.180 0.180 10 0 "[ . 1 . 2]" 1
93 1 5 SER H 1 6 ARG H 2.900 . 3.900 1.697 1.489 1.819 0.411 13 0 "[ . 1 . 2]" 1
94 1 5 SER HA 1 7 ILE HB 2.900 . 6.800 5.752 5.044 6.906 0.106 15 0 "[ . 1 . 2]" 1
95 1 5 SER HA 1 7 ILE H 3.000 . 4.100 4.092 3.931 4.319 0.219 15 0 "[ . 1 . 2]" 1
96 1 5 SER H 1 7 ILE HA 2.500 . 5.100 5.236 4.738 5.586 0.486 20 0 "[ . 1 . 2]" 1
97 1 5 SER H 1 7 ILE MD 3.300 2.100 4.500 3.902 2.534 5.330 0.830 4 7 "[ +. ***1 ** . - 2]" 1
98 1 5 SER H 1 7 ILE H 3.200 2.100 4.300 2.398 1.976 2.727 0.124 12 0 "[ . 1 . 2]" 1
99 1 5 SER HA 1 8 ILE HB 2.600 . 3.500 2.459 1.842 2.873 . 0 0 "[ . 1 . 2]" 1
100 1 5 SER HA 1 8 ILE MD 2.500 . 3.400 2.353 2.121 2.512 . 0 0 "[ . 1 . 2]" 1
101 1 5 SER HA 1 8 ILE QG 3.000 . 4.000 3.854 3.409 4.066 0.066 8 0 "[ . 1 . 2]" 1
102 1 5 SER HA 1 8 ILE H 2.800 . 3.800 3.713 3.285 4.048 0.248 19 0 "[ . 1 . 2]" 1
103 1 5 SER H 1 8 ILE HA 3.200 2.100 5.400 5.830 5.667 5.929 0.529 15 2 "[- . 1 + 2]" 1
104 1 5 SER H 1 8 ILE HB 2.900 . 3.900 3.655 3.416 3.852 . 0 0 "[ . 1 . 2]" 1
105 1 5 SER H 1 8 ILE MD 3.200 2.100 4.300 3.608 3.455 3.720 . 0 0 "[ . 1 . 2]" 1
106 1 5 SER H 1 8 ILE H 3.900 2.500 5.300 3.558 3.414 3.817 . 0 0 "[ . 1 . 2]" 1
107 1 6 ARG HA 1 6 ARG QB 2.400 . 3.200 2.202 2.186 2.230 . 0 0 "[ . 1 . 2]" 1
108 1 6 ARG HA 1 6 ARG QD 2.500 . 3.400 2.879 2.466 3.409 0.009 18 0 "[ . 1 . 2]" 1
109 1 6 ARG HA 1 6 ARG HE 2.900 . 3.900 4.007 3.824 4.106 0.206 15 0 "[ . 1 . 2]" 1
110 1 6 ARG HA 1 6 ARG QG 2.500 . 3.400 3.393 3.322 3.440 0.040 8 0 "[ . 1 . 2]" 1
111 1 6 ARG H 1 6 ARG HA 2.700 . 3.600 2.789 2.711 2.874 . 0 0 "[ . 1 . 2]" 1
112 1 6 ARG QB 1 6 ARG QD 2.600 . 3.500 2.617 2.540 2.682 . 0 0 "[ . 1 . 2]" 1
113 1 6 ARG QB 1 6 ARG HE 2.400 2.100 3.200 2.362 2.089 2.650 0.011 9 0 "[ . 1 . 2]" 1
114 1 6 ARG H 1 6 ARG QB 2.600 . 3.500 2.726 2.275 3.036 . 0 0 "[ . 1 . 2]" 1
115 1 6 ARG QD 1 6 ARG QG 2.300 . 3.100 2.076 2.062 2.085 . 0 0 "[ . 1 . 2]" 1
116 1 6 ARG H 1 6 ARG QD 2.500 . 3.800 4.273 4.152 4.322 0.522 1 11 "[+ **.*-**1 ** * *2]" 1
117 1 6 ARG HE 1 6 ARG QG 3.400 2.200 4.600 2.848 2.327 3.231 . 0 0 "[ . 1 . 2]" 1
118 1 6 ARG H 1 6 ARG QG 2.600 . 3.500 3.244 2.584 3.486 . 0 0 "[ . 1 . 2]" 1
119 1 6 ARG HA 1 7 ILE MD 3.800 2.500 5.500 4.839 4.037 5.578 0.078 7 0 "[ . 1 . 2]" 1
120 1 6 ARG HA 1 7 ILE H 2.900 . 3.900 3.541 3.400 3.628 . 0 0 "[ . 1 . 2]" 1
121 1 6 ARG QB 1 7 ILE H 2.800 . 3.800 3.189 2.823 3.517 . 0 0 "[ . 1 . 2]" 1
122 1 6 ARG QD 1 7 ILE HA 2.600 . 3.500 3.304 3.039 3.571 0.071 17 0 "[ . 1 . 2]" 1
123 1 6 ARG QD 1 7 ILE H 2.800 . 3.800 3.969 3.865 4.078 0.278 16 0 "[ . 1 . 2]" 1
124 1 6 ARG QG 1 7 ILE QG 2.500 . 3.400 2.858 2.300 3.703 0.303 1 0 "[ . 1 . 2]" 1
125 1 6 ARG QG 1 7 ILE MD 2.300 . 3.100 2.790 1.682 3.387 0.287 18 0 "[ . 1 . 2]" 1
126 1 6 ARG QG 1 7 ILE H 2.600 . 3.500 2.606 2.454 2.764 . 0 0 "[ . 1 . 2]" 1
127 1 6 ARG H 1 7 ILE HA 2.600 . 3.800 4.100 3.919 4.286 0.486 12 0 "[ . 1 . 2]" 1
128 1 6 ARG H 1 7 ILE H 2.800 . 3.800 1.587 1.481 1.784 0.319 8 0 "[ . 1 . 2]" 1
129 1 6 ARG HA 1 8 ILE HB 2.800 . 3.800 4.050 3.824 4.216 0.416 2 0 "[ . 1 . 2]" 1
130 1 6 ARG QD 1 8 ILE H 2.900 . 4.000 4.291 4.121 4.357 0.357 12 0 "[ . 1 . 2]" 1
131 1 6 ARG QG 1 8 ILE HA 3.100 . 5.900 6.234 6.180 6.300 0.400 16 0 "[ . 1 . 2]" 1
132 1 6 ARG H 1 8 ILE H 3.400 2.200 4.600 2.154 1.899 3.217 0.301 16 0 "[ . 1 . 2]" 1
133 1 6 ARG HA 1 9 LEU QB 2.600 . 3.500 3.103 2.842 3.259 . 0 0 "[ . 1 . 2]" 1
134 1 6 ARG HA 1 9 LEU QD 2.600 2.100 3.500 1.958 1.927 1.992 0.173 14 0 "[ . 1 . 2]" 1
135 1 6 ARG HA 1 9 LEU HG 2.800 . 3.800 2.316 2.164 2.449 . 0 0 "[ . 1 . 2]" 1
136 1 6 ARG HA 1 9 LEU H 2.900 . 3.900 4.062 4.008 4.107 0.207 7 0 "[ . 1 . 2]" 1
137 1 6 ARG QD 1 9 LEU HA 2.700 . 5.200 5.513 5.433 5.605 0.405 6 0 "[ . 1 . 2]" 1
138 1 6 ARG QD 1 9 LEU QD 2.500 . 3.400 3.032 2.723 3.410 0.010 13 0 "[ . 1 . 2]" 1
139 1 6 ARG QD 1 9 LEU HG 3.000 . 4.000 3.998 3.822 4.179 0.179 13 0 "[ . 1 . 2]" 1
140 1 7 ILE HA 1 7 ILE HB 2.400 . 3.200 2.917 2.859 2.993 . 0 0 "[ . 1 . 2]" 1
141 1 7 ILE HA 1 7 ILE MD 2.600 . 3.500 2.382 1.704 3.627 0.127 15 0 "[ . 1 . 2]" 1
142 1 7 ILE HA 1 7 ILE QG 2.500 . 3.400 2.735 2.440 3.072 . 0 0 "[ . 1 . 2]" 1
143 1 7 ILE HA 1 7 ILE MD 2.400 . 3.200 1.868 1.650 2.136 . 0 0 "[ . 1 . 2]" 1
144 1 7 ILE H 1 7 ILE HA 2.600 . 3.500 2.872 2.794 2.929 . 0 0 "[ . 1 . 2]" 1
145 1 7 ILE HB 1 7 ILE MD 2.400 . 3.200 1.997 1.783 2.120 . 0 0 "[ . 1 . 2]" 1
146 1 7 ILE H 1 7 ILE HB 2.500 . 3.400 2.515 1.872 3.390 . 0 0 "[ . 1 . 2]" 1
147 1 7 ILE H 1 7 ILE MD 2.700 . 3.600 2.564 1.726 3.727 0.127 12 0 "[ . 1 . 2]" 1
148 1 7 ILE H 1 7 ILE QG 2.600 . 3.500 2.675 1.882 3.457 . 0 0 "[ . 1 . 2]" 1
149 1 7 ILE H 1 7 ILE MD 2.500 . 3.400 2.342 1.723 3.092 . 0 0 "[ . 1 . 2]" 1
150 1 7 ILE HA 1 8 ILE H 2.600 . 3.500 3.092 2.773 3.212 . 0 0 "[ . 1 . 2]" 1
151 1 7 ILE HB 1 8 ILE HA 3.000 . 4.000 4.134 3.678 4.529 0.529 9 4 "[ . +1 *- . * 2]" 1
152 1 7 ILE HB 1 8 ILE QG 2.900 . 3.900 3.084 2.773 3.306 . 0 0 "[ . 1 . 2]" 1
153 1 7 ILE HB 1 8 ILE H 2.700 . 3.600 3.416 3.109 3.712 0.112 15 0 "[ . 1 . 2]" 1
154 1 7 ILE MD 1 8 ILE HA 2.300 . 3.100 4.190 3.365 5.089 1.989 1 13 "[+ **.****1 ***. *-*2]" 1
155 1 7 ILE MD 1 8 ILE HB 2.500 . 3.400 4.482 3.380 5.361 1.961 8 13 "[* **.**+*1 **-. ***2]" 1
156 1 7 ILE QG 1 8 ILE H 2.900 . 3.900 4.173 3.657 4.555 0.655 1 5 "[+ * . -1 *. * 2]" 1
157 1 7 ILE MD 1 8 ILE HA 2.400 . 3.200 3.071 2.642 3.718 0.518 19 2 "[ .- 1 . +2]" 1
158 1 7 ILE MD 1 8 ILE HB 2.400 . 3.200 3.699 3.361 4.411 1.211 6 6 "[- * .+ 1 *. * *2]" 1
159 1 7 ILE MD 1 8 ILE QG 2.600 . 3.500 2.115 1.717 3.578 0.078 6 0 "[ . 1 . 2]" 1
160 1 7 ILE MD 1 8 ILE H 2.500 . 3.400 2.956 2.568 3.268 . 0 0 "[ . 1 . 2]" 1
161 1 7 ILE H 1 8 ILE HA 3.000 . 4.100 4.417 4.292 4.505 0.405 4 0 "[ . 1 . 2]" 1
162 1 7 ILE H 1 8 ILE HB 2.900 . 3.900 3.375 2.968 3.725 . 0 0 "[ . 1 . 2]" 1
163 1 7 ILE H 1 8 ILE MD 3.000 . 4.000 4.095 4.052 4.137 0.137 11 0 "[ . 1 . 2]" 1
164 1 7 ILE H 1 8 ILE QG 2.200 2.100 3.000 3.320 3.125 3.453 0.453 12 0 "[ . 1 . 2]" 1
165 1 7 ILE H 1 8 ILE H 2.800 . 3.800 2.085 1.944 2.205 . 0 0 "[ . 1 . 2]" 1
166 1 7 ILE HA 1 9 LEU QB 3.000 . 4.000 4.122 3.968 4.216 0.216 4 0 "[ . 1 . 2]" 1
167 1 7 ILE HB 1 9 LEU H 3.100 . 4.200 4.370 4.075 4.559 0.359 9 0 "[ . 1 . 2]" 1
168 1 7 ILE H 1 9 LEU QB 2.700 . 4.500 4.959 4.859 5.053 0.553 6 4 "[ .+ -* . *2]" 1
169 1 7 ILE H 1 9 LEU HG 3.000 . 4.000 4.233 4.121 4.394 0.394 16 0 "[ . 1 . 2]" 1
170 1 7 ILE H 1 9 LEU H 2.900 . 3.900 3.838 3.767 3.950 0.050 16 0 "[ . 1 . 2]" 1
171 1 7 ILE HA 1 11 PHE H 2.800 . 3.800 3.693 3.344 3.823 0.023 12 0 "[ . 1 . 2]" 1
172 1 7 ILE MD 1 11 PHE H 3.300 2.100 4.700 4.516 3.491 5.318 0.618 10 7 "[ * * +- ** *]" 1
173 1 7 ILE QG 1 11 PHE QE 3.000 . 6.400 6.910 6.733 7.075 0.675 6 14 "[- **.+***1 ***. ****]" 1
174 1 7 ILE HA 1 12 LEU QB 2.400 . 6.000 6.358 6.123 6.441 0.441 16 0 "[ . 1 . 2]" 1
175 1 8 ILE HA 1 8 ILE HB 2.600 . 3.500 2.914 2.870 2.981 . 0 0 "[ . 1 . 2]" 1
176 1 8 ILE HA 1 8 ILE MD 2.600 . 3.500 3.703 3.655 3.752 0.252 5 0 "[ . 1 . 2]" 1
177 1 8 ILE HA 1 8 ILE QG 2.500 . 3.400 2.142 2.081 2.209 . 0 0 "[ . 1 . 2]" 1
178 1 8 ILE H 1 8 ILE HA 2.600 . 3.500 2.788 2.744 2.819 . 0 0 "[ . 1 . 2]" 1
179 1 8 ILE HB 1 8 ILE QG 2.600 . 3.500 2.352 2.309 2.405 . 0 0 "[ . 1 . 2]" 1
180 1 8 ILE H 1 8 ILE HB 2.600 . 3.500 1.930 1.795 2.142 . 0 0 "[ . 1 . 2]" 1
181 1 8 ILE H 1 8 ILE MD 2.600 . 3.500 3.684 3.611 3.903 0.403 19 0 "[ . 1 . 2]" 1
182 1 8 ILE H 1 8 ILE QG 2.600 . 3.500 2.716 2.523 2.972 . 0 0 "[ . 1 . 2]" 1
183 1 8 ILE HA 1 9 LEU HG 2.900 . 3.900 4.242 4.212 4.257 0.357 12 0 "[ . 1 . 2]" 1
184 1 8 ILE HA 1 9 LEU H 2.700 . 3.600 2.718 2.685 2.756 . 0 0 "[ . 1 . 2]" 1
185 1 8 ILE HB 1 9 LEU QD 2.400 . 3.200 3.412 3.266 3.519 0.319 1 0 "[ . 1 . 2]" 1
186 1 8 ILE HB 1 9 LEU HG 3.000 . 4.000 3.214 3.133 3.295 . 0 0 "[ . 1 . 2]" 1
187 1 8 ILE HB 1 9 LEU H 2.700 . 3.600 3.666 3.552 3.806 0.206 5 0 "[ . 1 . 2]" 1
188 1 8 ILE QG 1 9 LEU H 2.800 . 3.800 4.001 3.989 4.027 0.227 6 0 "[ . 1 . 2]" 1
189 1 8 ILE H 1 9 LEU QB 2.400 . 3.600 3.910 3.714 3.979 0.379 18 0 "[ . 1 . 2]" 1
190 1 8 ILE H 1 9 LEU H 2.800 . 3.800 2.278 2.028 2.423 . 0 0 "[ . 1 . 2]" 1
191 1 8 ILE HA 1 11 PHE HA 2.800 . 5.500 5.719 5.684 5.764 0.264 6 0 "[ . 1 . 2]" 1
192 1 8 ILE HA 1 11 PHE QB 2.600 . 3.500 3.646 3.608 3.706 0.206 5 0 "[ . 1 . 2]" 1
193 1 8 ILE HA 1 11 PHE QE 2.900 . 3.900 2.501 2.375 2.573 . 0 0 "[ . 1 . 2]" 1
194 1 8 ILE HA 1 11 PHE H 2.800 . 3.800 3.631 3.550 3.727 . 0 0 "[ . 1 . 2]" 1
195 1 8 ILE QG 1 11 PHE QE 3.400 2.200 4.600 3.665 3.556 3.766 . 0 0 "[ . 1 . 2]" 1
196 1 8 ILE QG 1 11 PHE H 3.300 2.100 4.900 5.150 5.098 5.201 0.301 19 0 "[ . 1 . 2]" 1
197 1 8 ILE H 1 11 PHE QE 3.500 2.300 4.700 4.689 4.499 4.729 0.029 1 0 "[ . 1 . 2]" 1
198 1 8 ILE HA 1 12 LEU QB 3.000 . 5.000 5.303 5.203 5.357 0.357 6 0 "[ . 1 . 2]" 1
199 1 8 ILE QG 1 12 LEU HA 2.900 . 6.700 6.855 6.788 6.916 0.216 15 0 "[ . 1 . 2]" 1
200 1 8 ILE HA 1 13 PHE H 3.900 2.500 6.500 6.822 6.779 6.877 0.377 5 0 "[ . 1 . 2]" 1
201 1 8 ILE H 1 13 PHE QE 2.800 . 6.200 6.402 6.182 6.472 0.272 11 0 "[ . 1 . 2]" 1
202 1 9 LEU HA 1 9 LEU QB 2.500 . 3.400 2.317 2.300 2.384 . 0 0 "[ . 1 . 2]" 1
203 1 9 LEU HA 1 9 LEU QD 2.400 . 3.200 2.081 1.956 2.125 . 0 0 "[ . 1 . 2]" 1
204 1 9 LEU HA 1 9 LEU HG 2.500 . 3.400 3.314 3.257 3.330 . 0 0 "[ . 1 . 2]" 1
205 1 9 LEU H 1 9 LEU HA 2.500 . 3.400 2.860 2.849 2.875 . 0 0 "[ . 1 . 2]" 1
206 1 9 LEU QB 1 9 LEU QD 2.300 . 3.100 1.970 1.962 1.988 . 0 0 "[ . 1 . 2]" 1
207 1 9 LEU QB 1 9 LEU HG 2.400 . 3.200 2.323 2.285 2.339 . 0 0 "[ . 1 . 2]" 1
208 1 9 LEU H 1 9 LEU QB 2.500 . 3.400 2.802 2.714 2.874 . 0 0 "[ . 1 . 2]" 1
209 1 9 LEU H 1 9 LEU QD 2.500 . 3.400 3.297 3.260 3.355 . 0 0 "[ . 1 . 2]" 1
210 1 9 LEU H 1 9 LEU HG 2.600 . 3.500 2.678 2.604 2.798 . 0 0 "[ . 1 . 2]" 1
211 1 9 LEU HA 1 11 PHE QB 3.000 . 5.200 5.502 5.457 5.573 0.373 5 0 "[ . 1 . 2]" 1
212 1 9 LEU HA 1 11 PHE QE 2.700 . 3.600 3.498 3.459 3.580 . 0 0 "[ . 1 . 2]" 1
213 1 9 LEU HA 1 11 PHE H 3.100 . 4.200 3.194 3.147 3.254 . 0 0 "[ . 1 . 2]" 1
214 1 9 LEU QB 1 11 PHE QE 2.900 . 4.800 5.119 5.090 5.164 0.364 5 0 "[ . 1 . 2]" 1
215 1 9 LEU QB 1 11 PHE H 3.100 . 4.200 4.011 3.971 4.025 . 0 0 "[ . 1 . 2]" 1
216 1 9 LEU QD 1 11 PHE QE 2.600 . 3.400 3.638 3.605 3.689 0.289 5 0 "[ . 1 . 2]" 1
217 1 9 LEU QD 1 11 PHE H 2.600 . 4.100 4.472 4.446 4.489 0.389 11 0 "[ . 1 . 2]" 1
218 1 9 LEU HG 1 11 PHE H 3.100 . 4.600 4.885 4.850 4.918 0.318 1 0 "[ . 1 . 2]" 1
219 1 9 LEU HA 1 12 LEU QB 2.600 . 3.500 1.872 1.833 1.926 . 0 0 "[ . 1 . 2]" 1
220 1 9 LEU QB 1 12 LEU QB 3.300 2.100 4.500 3.379 3.319 3.573 . 0 0 "[ . 1 . 2]" 1
221 1 9 LEU QD 1 12 LEU QB 2.400 . 3.200 3.289 3.227 3.330 0.130 6 0 "[ . 1 . 2]" 1
222 1 9 LEU QD 1 12 LEU HA 2.400 . 4.900 5.195 5.181 5.233 0.333 6 0 "[ . 1 . 2]" 1
223 1 9 LEU HG 1 12 LEU QD 2.300 . 3.200 3.663 3.646 3.686 0.486 16 0 "[ . 1 . 2]" 1
224 1 9 LEU HA 1 13 PHE QB 3.400 2.200 5.200 5.658 5.632 5.678 0.478 14 0 "[ . 1 . 2]" 1
225 1 9 LEU HA 1 13 PHE QE 2.900 . 3.900 2.690 2.523 3.055 . 0 0 "[ . 1 . 2]" 1
226 1 9 LEU HA 1 13 PHE H 3.100 . 4.200 3.482 3.450 3.577 . 0 0 "[ . 1 . 2]" 1
227 1 9 LEU HA 1 13 PHE HZ 2.900 . 3.900 3.311 2.205 3.472 . 0 0 "[ . 1 . 2]" 1
228 1 9 LEU QB 1 13 PHE QE 3.000 . 4.000 2.014 1.910 2.353 0.090 12 0 "[ . 1 . 2]" 1
229 1 9 LEU QB 1 13 PHE HZ 2.600 . 3.500 1.824 1.695 1.884 0.005 5 0 "[ . 1 . 2]" 1
230 1 9 LEU HG 1 13 PHE QE 3.000 . 4.200 4.680 4.620 4.855 0.655 5 4 "[ +* 1- .* 2]" 1
231 1 9 LEU HG 1 13 PHE HZ 3.100 . 5.100 4.460 4.140 4.544 . 0 0 "[ . 1 . 2]" 1
232 1 9 LEU HA 1 14 LEU H 3.400 2.200 4.600 4.777 4.739 4.851 0.251 5 0 "[ . 1 . 2]" 1
233 1 9 LEU QD 1 14 LEU H 3.100 . 5.600 5.975 5.935 6.000 0.400 12 0 "[ . 1 . 2]" 1
234 1 9 LEU QD 1 15 ARG QD 2.800 . 6.800 7.030 6.845 7.119 0.319 13 0 "[ . 1 . 2]" 1
235 1 11 PHE HA 1 11 PHE QB 2.400 . 3.200 2.231 2.225 2.242 . 0 0 "[ . 1 . 2]" 1
236 1 11 PHE HA 1 11 PHE QE 2.500 . 4.900 5.328 5.261 5.365 0.465 11 0 "[ . 1 . 2]" 1
237 1 11 PHE H 1 11 PHE HA 2.600 . 3.500 2.920 2.907 2.940 . 0 0 "[ . 1 . 2]" 1
238 1 11 PHE H 1 11 PHE QB 2.500 . 3.400 2.791 2.757 2.823 . 0 0 "[ . 1 . 2]" 1
239 1 11 PHE H 1 11 PHE QE 2.800 . 3.800 3.711 3.666 3.733 . 0 0 "[ . 1 . 2]" 1
240 1 11 PHE HA 1 12 LEU QD 3.000 . 5.200 5.194 5.030 5.257 0.057 11 0 "[ . 1 . 2]" 1
241 1 11 PHE HA 1 12 LEU HG 2.600 . 5.400 5.508 5.390 5.561 0.161 11 0 "[ . 1 . 2]" 1
242 1 11 PHE HA 1 12 LEU H 2.700 . 3.600 3.234 3.122 3.291 . 0 0 "[ . 1 . 2]" 1
243 1 11 PHE QB 1 12 LEU H 2.500 . 3.600 3.940 3.908 4.015 0.415 5 0 "[ . 1 . 2]" 1
244 1 11 PHE QE 1 12 LEU HA 2.800 . 3.800 3.578 3.495 3.624 . 0 0 "[ . 1 . 2]" 1
245 1 11 PHE QE 1 12 LEU QB 2.800 . 3.800 3.802 3.774 3.835 0.035 19 0 "[ . 1 . 2]" 1
246 1 11 PHE QE 1 12 LEU QD 2.600 . 3.400 2.219 2.162 2.252 . 0 0 "[ . 1 . 2]" 1
247 1 11 PHE QE 1 12 LEU HG 2.700 . 3.900 1.798 1.774 1.820 0.026 16 0 "[ . 1 . 2]" 1
248 1 11 PHE QE 1 12 LEU H 2.800 . 3.800 3.999 3.902 4.190 0.390 5 0 "[ . 1 . 2]" 1
249 1 11 PHE H 1 12 LEU HA 2.800 . 3.800 4.047 4.009 4.110 0.310 16 0 "[ . 1 . 2]" 1
250 1 11 PHE H 1 12 LEU QB 2.700 2.100 3.600 3.458 3.371 3.537 . 0 0 "[ . 1 . 2]" 1
251 1 11 PHE H 1 12 LEU QD 2.900 . 3.900 3.922 3.884 3.955 0.055 2 0 "[ . 1 . 2]" 1
252 1 11 PHE H 1 12 LEU HG 3.000 . 4.000 3.304 3.256 3.337 . 0 0 "[ . 1 . 2]" 1
253 1 11 PHE H 1 12 LEU H 2.600 . 3.500 1.771 1.678 2.021 0.022 4 0 "[ . 1 . 2]" 1
254 1 11 PHE QE 1 13 PHE H 3.400 2.200 5.100 5.512 5.479 5.543 0.443 16 0 "[ . 1 . 2]" 1
255 1 11 PHE H 1 13 PHE QE 3.500 2.300 4.700 4.727 4.504 4.801 0.101 2 0 "[ . 1 . 2]" 1
256 1 11 PHE H 1 13 PHE H 2.800 . 3.800 3.830 3.743 4.063 0.263 5 0 "[ . 1 . 2]" 1
257 1 11 PHE H 1 13 PHE HZ 3.700 2.400 5.000 4.907 4.853 5.060 0.060 16 0 "[ . 1 . 2]" 1
258 1 11 PHE QE 1 14 LEU QB 3.000 . 5.600 5.891 5.842 5.977 0.377 12 0 "[ . 1 . 2]" 1
259 1 11 PHE QE 1 14 LEU H 3.300 2.100 5.800 6.047 5.999 6.104 0.304 13 0 "[ . 1 . 2]" 1
260 1 11 PHE H 1 14 LEU QB 3.000 . 4.000 3.199 3.116 3.263 . 0 0 "[ . 1 . 2]" 1
261 1 11 PHE H 1 14 LEU H 3.100 . 4.200 3.837 3.745 4.073 . 0 0 "[ . 1 . 2]" 1
262 1 11 PHE QE 1 15 ARG QD 2.800 . 4.600 3.967 3.269 4.940 0.340 16 0 "[ . 1 . 2]" 1
263 1 11 PHE QE 1 15 ARG QH 2.900 . 4.400 4.408 3.905 4.900 0.500 13 1 "[ . 1 + . 2]" 1
264 1 12 LEU HA 1 12 LEU QB 2.400 . 3.200 2.475 2.455 2.492 . 0 0 "[ . 1 . 2]" 1
265 1 12 LEU HA 1 12 LEU QD 2.400 . 3.200 1.910 1.814 1.938 . 0 0 "[ . 1 . 2]" 1
266 1 12 LEU HA 1 12 LEU HG 2.500 . 3.400 2.848 2.813 2.868 . 0 0 "[ . 1 . 2]" 1
267 1 12 LEU H 1 12 LEU HA 2.600 . 3.500 2.879 2.856 2.901 . 0 0 "[ . 1 . 2]" 1
268 1 12 LEU QB 1 12 LEU QD 2.400 . 3.200 1.879 1.859 1.894 . 0 0 "[ . 1 . 2]" 1
269 1 12 LEU QB 1 12 LEU HG 2.500 . 3.400 2.258 2.229 2.278 . 0 0 "[ . 1 . 2]" 1
270 1 12 LEU H 1 12 LEU QB 2.600 . 3.500 2.186 2.142 2.245 . 0 0 "[ . 1 . 2]" 1
271 1 12 LEU H 1 12 LEU QD 2.500 . 3.400 3.394 3.359 3.438 0.038 9 0 "[ . 1 . 2]" 1
272 1 12 LEU H 1 12 LEU HG 2.500 . 3.400 2.933 2.843 3.072 . 0 0 "[ . 1 . 2]" 1
273 1 12 LEU HA 1 13 PHE QB 3.400 2.200 5.100 5.589 5.579 5.603 0.503 7 2 "[ . + 1- . 2]" 1
274 1 12 LEU HA 1 13 PHE QE 3.200 2.100 5.500 5.412 5.047 5.523 0.023 19 0 "[ . 1 . 2]" 1
275 1 12 LEU HA 1 13 PHE H 2.800 . 3.800 3.475 3.437 3.487 . 0 0 "[ . 1 . 2]" 1
276 1 12 LEU QB 1 13 PHE QE 3.000 . 3.900 2.570 2.441 2.643 . 0 0 "[ . 1 . 2]" 1
277 1 12 LEU QB 1 13 PHE H 2.900 . 3.800 1.912 1.856 1.933 0.044 5 0 "[ . 1 . 2]" 1
278 1 12 LEU QB 1 13 PHE HA 3.000 . 4.300 3.307 3.270 3.437 . 0 0 "[ . 1 . 2]" 1
279 1 12 LEU QB 1 13 PHE HZ 3.100 . 5.000 3.725 2.733 3.921 . 0 0 "[ . 1 . 2]" 1
280 1 12 LEU QD 1 13 PHE HA 3.100 2.100 4.200 4.446 4.424 4.475 0.275 6 0 "[ . 1 . 2]" 1
281 1 12 LEU QD 1 13 PHE H 2.800 . 3.500 3.554 3.493 3.571 0.071 14 0 "[ . 1 . 2]" 1
282 1 12 LEU QD 1 13 PHE QE 2.900 . 3.900 2.244 2.097 2.302 . 0 0 "[ . 1 . 2]" 1
283 1 12 LEU QD 1 13 PHE HZ 2.900 . 3.900 3.782 2.230 4.022 0.122 19 0 "[ . 1 . 2]" 1
284 1 12 LEU HG 1 13 PHE QE 3.200 2.100 4.300 4.233 4.066 4.278 . 0 0 "[ . 1 . 2]" 1
285 1 12 LEU HG 1 13 PHE H 2.600 . 3.500 4.025 4.003 4.047 0.547 9 20 [*****-**+***********] 1
286 1 12 LEU H 1 13 PHE HA 3.000 . 4.400 4.777 4.704 4.852 0.452 11 0 "[ . 1 . 2]" 1
287 1 12 LEU H 1 13 PHE QB 2.700 . 4.600 4.874 4.756 4.918 0.318 2 0 "[ . 1 . 2]" 1
288 1 12 LEU H 1 13 PHE QE 3.000 . 4.000 4.054 3.821 4.090 0.090 1 0 "[ . 1 . 2]" 1
289 1 12 LEU H 1 13 PHE H 2.700 . 3.600 2.165 2.083 2.227 . 0 0 "[ . 1 . 2]" 1
290 1 12 LEU H 1 13 PHE HZ 3.200 2.100 4.300 4.497 4.402 4.521 0.221 13 0 "[ . 1 . 2]" 1
291 1 12 LEU HA 1 14 LEU QB 2.400 . 4.500 4.585 4.523 4.686 0.186 12 0 "[ . 1 . 2]" 1
292 1 12 LEU HA 1 14 LEU H 3.000 . 4.000 3.729 3.639 3.814 . 0 0 "[ . 1 . 2]" 1
293 1 12 LEU QB 1 14 LEU H 3.100 . 4.300 3.268 3.157 3.338 . 0 0 "[ . 1 . 2]" 1
294 1 12 LEU QD 1 14 LEU H 2.900 . 4.100 4.485 4.364 4.531 0.431 19 0 "[ . 1 . 2]" 1
295 1 12 LEU H 1 14 LEU H 3.000 . 4.100 2.385 2.229 2.481 . 0 0 "[ . 1 . 2]" 1
296 1 12 LEU HA 1 15 ARG QD 2.800 . 3.800 3.322 2.958 3.510 . 0 0 "[ . 1 . 2]" 1
297 1 12 LEU HA 1 15 ARG QH 2.800 . 3.800 2.336 1.717 3.693 0.083 11 0 "[ . 1 . 2]" 1
298 1 12 LEU QD 1 15 ARG HA 3.800 2.500 6.600 6.343 6.128 6.938 0.338 16 0 "[ . 1 . 2]" 1
299 1 12 LEU QD 1 15 ARG QD 2.700 . 3.600 3.788 3.711 4.120 0.520 5 1 "[ + 1 . 2]" 1
300 1 12 LEU QD 1 15 ARG QH 2.900 . 4.500 2.642 1.858 4.538 0.042 11 0 "[ . 1 . 2]" 1
301 1 13 PHE HA 1 13 PHE QB 2.600 . 3.500 2.230 2.221 2.279 . 0 0 "[ . 1 . 2]" 1
302 1 13 PHE HA 1 13 PHE QE 2.700 . 4.800 4.971 4.746 5.055 0.255 19 0 "[ . 1 . 2]" 1
303 1 13 PHE H 1 13 PHE HA 2.700 . 3.600 2.939 2.922 2.996 . 0 0 "[ . 1 . 2]" 1
304 1 13 PHE HA 1 13 PHE HZ 3.100 . 6.100 6.378 6.041 6.460 0.360 19 0 "[ . 1 . 2]" 1
305 1 13 PHE H 1 13 PHE QB 2.600 . 3.400 3.044 2.976 3.077 . 0 0 "[ . 1 . 2]" 1
306 1 13 PHE H 1 13 PHE QE 2.800 . 3.800 3.301 3.170 3.357 . 0 0 "[ . 1 . 2]" 1
307 1 13 PHE HA 1 14 LEU H 2.800 . 3.800 3.309 3.240 3.347 . 0 0 "[ . 1 . 2]" 1
308 1 13 PHE QB 1 14 LEU QD 2.800 . 4.200 2.745 2.489 2.984 . 0 0 "[ . 1 . 2]" 1
309 1 13 PHE QB 1 14 LEU H 2.800 . 3.500 3.353 3.271 3.429 . 0 0 "[ . 1 . 2]" 1
310 1 13 PHE QE 1 14 LEU HA 3.000 . 4.900 5.353 5.097 5.705 0.805 16 3 "[ * 1- .+ 2]" 1
311 1 13 PHE QE 1 14 LEU QD 2.600 . 3.500 2.602 2.494 2.837 . 0 0 "[ . 1 . 2]" 1
312 1 13 PHE QE 1 14 LEU HG 3.000 . 4.000 4.309 4.240 4.599 0.599 16 2 "[ - 1 .+ 2]" 1
313 1 13 PHE QE 1 14 LEU H 3.100 . 4.200 4.306 4.278 4.352 0.152 11 0 "[ . 1 . 2]" 1
314 1 13 PHE H 1 14 LEU HA 2.800 . 4.000 4.302 4.198 4.326 0.326 1 0 "[ . 1 . 2]" 1
315 1 13 PHE H 1 14 LEU QB 2.400 . 3.200 3.414 3.330 3.466 0.266 19 0 "[ . 1 . 2]" 1
316 1 13 PHE H 1 14 LEU H 2.600 . 3.500 1.759 1.745 1.770 . 0 0 "[ . 1 . 2]" 1
317 1 13 PHE HZ 1 14 LEU HA 3.600 2.300 6.700 7.057 6.849 7.488 0.788 16 2 "[ - 1 .+ 2]" 1
318 1 13 PHE HZ 1 14 LEU QD 2.600 . 3.700 4.202 4.125 4.542 0.842 16 2 "[ - 1 .+ 2]" 1
319 1 13 PHE HZ 1 14 LEU H 3.600 2.300 4.900 5.245 5.209 5.393 0.493 16 0 "[ . 1 . 2]" 1
320 1 13 PHE HA 1 15 ARG H 3.400 2.200 4.600 3.173 2.948 3.428 . 0 0 "[ . 1 . 2]" 1
321 1 13 PHE QB 1 15 ARG H 3.500 2.300 4.700 4.202 3.924 4.410 . 0 0 "[ . 1 . 2]" 1
322 1 13 PHE QE 1 15 ARG QB 2.900 . 6.400 6.693 6.592 6.894 0.494 19 0 "[ . 1 . 2]" 1
323 1 13 PHE QE 1 15 ARG H 5.000 3.200 6.800 6.203 6.143 6.525 . 0 0 "[ . 1 . 2]" 1
324 1 13 PHE H 1 15 ARG QH 3.200 2.100 4.300 4.183 4.112 4.339 0.039 16 0 "[ . 1 . 2]" 1
325 1 13 PHE H 1 15 ARG H 3.200 2.100 4.300 3.627 3.501 4.250 . 0 0 "[ . 1 . 2]" 1
326 1 13 PHE HZ 1 15 ARG QH 3.100 . 6.600 7.067 6.900 7.136 0.536 11 12 "[****.-* *+ * ** *]" 1
327 1 13 PHE HA 1 16 LYS H 3.400 2.200 4.600 2.683 2.520 2.807 . 0 0 "[ . 1 . 2]" 1
328 1 13 PHE QE 1 16 LYS QB 3.200 2.100 5.800 6.229 5.981 6.350 0.550 19 2 "[ . 1 - . +2]" 1
329 1 13 PHE QE 1 16 LYS QD 3.400 2.200 5.000 5.348 5.109 5.531 0.531 12 2 "[ . 1-+ . 2]" 1
330 1 13 PHE HZ 1 16 LYS QB 2.800 . 7.600 7.787 7.567 7.932 0.332 19 0 "[ . 1 . 2]" 1
331 1 13 PHE QE 1 17 LYS QE 3.800 2.500 5.100 5.257 4.558 5.569 0.469 7 0 "[ . 1 . 2]" 1
332 1 14 LEU HA 1 14 LEU QB 2.500 . 3.400 2.540 2.517 2.556 . 0 0 "[ . 1 . 2]" 1
333 1 14 LEU HA 1 14 LEU QD 2.500 . 3.400 1.821 1.787 1.838 . 0 0 "[ . 1 . 2]" 1
334 1 14 LEU HA 1 14 LEU HG 2.600 . 3.500 3.552 3.500 3.561 0.061 1 0 "[ . 1 . 2]" 1
335 1 14 LEU H 1 14 LEU HA 2.500 . 3.400 2.812 2.800 2.817 . 0 0 "[ . 1 . 2]" 1
336 1 14 LEU H 1 14 LEU QB 2.500 . 3.400 2.066 2.060 2.075 . 0 0 "[ . 1 . 2]" 1
337 1 14 LEU QB 1 14 LEU QD 2.500 . 3.400 2.048 2.027 2.084 . 0 0 "[ . 1 . 2]" 1
338 1 14 LEU H 1 14 LEU QD 2.800 . 3.600 2.434 2.331 2.566 . 0 0 "[ . 1 . 2]" 1
339 1 14 LEU H 1 14 LEU HG 2.400 . 3.900 3.873 3.853 3.892 . 0 0 "[ . 1 . 2]" 1
340 1 14 LEU HA 1 15 ARG QB 2.500 . 4.400 4.795 4.613 4.880 0.480 11 0 "[ . 1 . 2]" 1
341 1 14 LEU HA 1 15 ARG H 2.500 . 3.400 3.202 2.731 3.336 . 0 0 "[ . 1 . 2]" 1
342 1 14 LEU QB 1 15 ARG QD 2.600 . 4.500 4.624 3.225 4.920 0.420 4 0 "[ . 1 . 2]" 1
343 1 14 LEU QB 1 15 ARG HE 3.500 2.300 5.000 5.198 5.000 5.721 0.721 5 2 "[ + 1 .- 2]" 1
344 1 14 LEU QB 1 15 ARG H 2.600 . 3.500 3.359 3.185 3.819 0.319 16 0 "[ . 1 . 2]" 1
345 1 14 LEU QD 1 15 ARG HA 3.400 2.200 4.500 4.830 4.692 4.872 0.372 11 0 "[ . 1 . 2]" 1
346 1 14 LEU H 1 15 ARG HA 3.000 . 4.700 4.937 4.887 5.087 0.387 16 0 "[ . 1 . 2]" 1
347 1 14 LEU H 1 15 ARG QB 2.700 . 3.600 3.681 3.612 3.822 0.222 19 0 "[ . 1 . 2]" 1
348 1 14 LEU H 1 15 ARG QH 2.900 . 4.100 4.059 3.005 4.516 0.416 11 0 "[ . 1 . 2]" 1
349 1 14 LEU H 1 15 ARG H 2.600 . 3.500 2.451 2.306 3.008 . 0 0 "[ . 1 . 2]" 1
350 1 14 LEU QB 1 16 LYS H 3.900 2.500 5.300 4.884 4.785 5.156 . 0 0 "[ . 1 . 2]" 1
351 1 14 LEU QD 1 16 LYS H 2.600 . 4.400 4.758 4.526 4.932 0.532 5 1 "[ + 1 . 2]" 1
352 1 14 LEU H 1 16 LYS H 3.200 2.100 4.300 3.829 3.696 4.057 . 0 0 "[ . 1 . 2]" 1
353 1 14 LEU QD 1 17 LYS QE 3.500 2.300 4.700 3.931 2.285 4.815 0.115 16 0 "[ . 1 . 2]" 1
354 1 15 ARG HA 1 15 ARG QB 2.500 . 3.400 2.528 2.473 2.561 . 0 0 "[ . 1 . 2]" 1
355 1 15 ARG HA 1 15 ARG QD 2.600 . 3.500 3.739 3.507 3.826 0.326 11 0 "[ . 1 . 2]" 1
356 1 15 ARG HA 1 15 ARG HE 3.400 2.200 4.600 4.843 4.668 5.376 0.776 16 2 "[ - 1 .+ 2]" 1
357 1 15 ARG HA 1 15 ARG QH 2.500 . 3.800 3.865 2.556 4.318 0.518 11 13 "[****.-* *+ ** ** *]" 1
358 1 15 ARG H 1 15 ARG HA 2.600 . 3.500 2.858 2.825 2.886 . 0 0 "[ . 1 . 2]" 1
359 1 15 ARG QB 1 15 ARG QD 2.600 . 3.500 2.342 1.892 2.633 . 0 0 "[ . 1 . 2]" 1
360 1 15 ARG QB 1 15 ARG HE 3.300 2.100 4.300 2.880 2.244 4.225 . 0 0 "[ . 1 . 2]" 1
361 1 15 ARG QB 1 15 ARG QH 2.500 . 3.400 2.108 1.460 2.264 0.140 16 0 "[ . 1 . 2]" 1
362 1 15 ARG H 1 15 ARG QB 2.400 . 3.200 1.976 1.840 2.537 . 0 0 "[ . 1 . 2]" 1
363 1 15 ARG QD 1 15 ARG QH 2.400 . 3.200 2.126 1.800 2.230 . 0 0 "[ . 1 . 2]" 1
364 1 15 ARG H 1 15 ARG QD 2.800 . 3.800 3.984 3.548 4.196 0.396 1 0 "[ . 1 . 2]" 1
365 1 15 ARG HE 1 15 ARG QH 2.900 . 3.900 2.257 2.242 2.303 . 0 0 "[ . 1 . 2]" 1
366 1 15 ARG H 1 15 ARG QH 2.600 . 3.500 3.384 2.413 3.729 0.229 6 0 "[ . 1 . 2]" 1
367 1 15 ARG HA 1 16 LYS QB 2.500 . 4.700 5.239 5.207 5.305 0.605 5 20 [***-+***************] 1
368 1 15 ARG HA 1 16 LYS H 2.500 . 3.400 3.452 3.443 3.480 0.080 5 0 "[ . 1 . 2]" 1
369 1 15 ARG QB 1 16 LYS H 3.000 . 4.000 2.314 2.139 2.754 . 0 0 "[ . 1 . 2]" 1
370 1 15 ARG QB 1 16 LYS QG 2.600 . 3.500 2.920 2.463 3.432 . 0 0 "[ . 1 . 2]" 1
371 1 15 ARG QD 1 16 LYS H 3.200 2.100 4.500 4.812 3.898 5.016 0.516 11 1 "[ . 1+ . 2]" 1
372 1 15 ARG QH 1 16 LYS H 2.800 . 3.800 3.526 2.956 3.916 0.116 19 0 "[ . 1 . 2]" 1
373 1 15 ARG H 1 16 LYS QB 2.200 . 3.500 3.576 3.379 3.628 0.128 19 0 "[ . 1 . 2]" 1
374 1 15 ARG H 1 16 LYS H 2.800 . 3.800 1.877 1.725 1.961 0.075 8 0 "[ . 1 . 2]" 1
375 1 15 ARG QB 1 17 LYS QE 3.100 . 4.800 5.229 5.079 5.346 0.546 13 1 "[ . 1 + . 2]" 1
376 1 15 ARG QH 1 17 LYS HA 2.900 . 6.800 7.135 7.030 7.419 0.619 16 2 "[ - 1 .+ 2]" 1
377 1 15 ARG QH 1 17 LYS QE 3.300 2.100 4.900 5.139 4.801 5.471 0.571 13 1 "[ . 1 + . 2]" 1
378 1 16 LYS HA 1 16 LYS QB 2.500 . 3.400 2.455 2.434 2.478 . 0 0 "[ . 1 . 2]" 1
379 1 16 LYS HA 1 16 LYS QD 2.800 . 3.800 4.025 3.995 4.170 0.370 19 0 "[ . 1 . 2]" 1
380 1 16 LYS HA 1 16 LYS QG 2.600 . 3.500 2.379 2.344 2.453 . 0 0 "[ . 1 . 2]" 1
381 1 16 LYS H 1 16 LYS HA 2.600 . 3.500 2.762 2.749 2.811 . 0 0 "[ . 1 . 2]" 1
382 1 16 LYS H 1 16 LYS QB 2.700 . 3.400 2.183 2.045 2.256 . 0 0 "[ . 1 . 2]" 1
383 1 16 LYS H 1 16 LYS QD 2.600 . 3.500 3.612 3.514 3.688 0.188 8 0 "[ . 1 . 2]" 1
384 1 16 LYS H 1 16 LYS QG 2.800 . 3.800 2.273 2.233 2.513 . 0 0 "[ . 1 . 2]" 1
385 1 16 LYS HA 1 17 LYS H 2.400 . 3.200 3.519 2.764 3.579 0.379 14 0 "[ . 1 . 2]" 1
386 1 16 LYS QB 1 17 LYS QE 3.100 . 3.800 1.868 1.811 1.937 0.189 4 0 "[ . 1 . 2]" 1
387 1 16 LYS QB 1 17 LYS QG 2.700 . 3.600 3.231 2.476 3.679 0.079 11 0 "[ . 1 . 2]" 1
388 1 16 LYS QD 1 17 LYS HA 3.300 2.100 5.800 6.082 5.468 6.274 0.474 2 0 "[ . 1 . 2]" 1
389 1 16 LYS QD 1 17 LYS QE 2.600 . 3.500 2.664 2.184 3.386 . 0 0 "[ . 1 . 2]" 1
390 1 16 LYS QG 1 17 LYS QE 2.600 . 3.500 3.656 3.482 3.924 0.424 8 0 "[ . 1 . 2]" 1
391 1 16 LYS QG 1 17 LYS H 3.000 . 4.000 4.094 3.456 4.185 0.185 9 0 "[ . 1 . 2]" 1
392 1 16 LYS H 1 17 LYS HA 3.600 2.300 4.900 5.121 5.026 5.788 0.888 11 1 "[ . 1+ . 2]" 1
393 1 16 LYS H 1 17 LYS H 2.800 . 3.800 2.700 2.488 4.125 0.325 11 0 "[ . 1 . 2]" 1
394 1 17 LYS HA 1 17 LYS QB 3.000 . 4.100 2.315 2.202 2.537 . 0 0 "[ . 1 . 2]" 1
395 1 17 LYS HA 1 17 LYS QG 2.800 . 3.800 2.984 2.050 3.449 . 0 0 "[ . 1 . 2]" 1
396 1 17 LYS H 1 17 LYS HA 2.600 . 3.500 2.833 2.127 2.907 . 0 0 "[ . 1 . 2]" 1
397 1 17 LYS H 1 17 LYS QB 2.500 . 3.400 2.938 2.256 3.324 . 0 0 "[ . 1 . 2]" 1
398 1 17 LYS H 1 17 LYS QE 3.700 2.400 5.000 2.821 2.349 3.269 0.051 13 0 "[ . 1 . 2]" 1
399 1 17 LYS H 1 17 LYS QG 2.900 . 3.900 2.525 1.806 3.603 0.094 19 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 1
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 144.657
_Distance_constraint_stats_list.Viol_max 1.503
_Distance_constraint_stats_list.Viol_rms 0.5436
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3616
_Distance_constraint_stats_list.Viol_average_violations_only 1.0333
_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 11 PHE 7.233 1.503 16 7 "[ * **1 *- .+ *2]"
1 15 ARG 7.233 1.503 16 7 "[ * **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 11 PHE O 1 15 ARG N 2.900 2.400 3.600 3.739 3.002 5.103 1.503 16 7 "[ * **1 *- .+ *2]" 2
stop_
save_
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