NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630578 |
6coo   |
30427 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6coo
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 479
_Distance_constraint_stats_list.Viol_count 5461
_Distance_constraint_stats_list.Viol_total 36044.969
_Distance_constraint_stats_list.Viol_max 1.206
_Distance_constraint_stats_list.Viol_rms 0.1992
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1881
_Distance_constraint_stats_list.Viol_average_violations_only 0.3300
_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 54.309 1.041 2 8 "[ + *. * ** * *- 2]"
1 3 ARG 83.365 1.041 2 8 "[ + *. * ** * *- 2]"
1 4 LEU 173.551 0.828 15 8 "[** *. 1 ** +* - 2]"
1 5 SER 176.278 1.206 12 14 "[ * ****** +* -*** *]"
1 6 LYS 160.673 0.775 18 17 "[*** ********- ***+ *]"
1 7 PHE 411.202 1.206 12 17 "[****.* **1*+**-*****]"
1 8 PHE 453.853 0.878 18 20 [********-********+**]
1 9 ARG 285.646 0.699 4 18 "[***+********* ** *-*]"
1 10 ASP 253.519 0.699 4 19 "[**-+************ ***]"
1 11 PHE 278.826 0.874 12 6 "[- . 1*+* . **2]"
1 12 ILE 431.100 0.835 12 8 "[- * . * ** + .* * 2]"
1 13 LEU 274.935 0.853 12 10 "[** ** * ** + .*- 2]"
1 14 GLN 130.198 1.048 12 12 "[**- * * *1 +**.*** 2]"
1 15 ARG 135.188 1.048 12 19 "[** ********+****-***]"
1 16 LYS 115.366 0.827 4 20 [***+******-*********]
1 17 LYS 58.576 0.827 4 11 "[ **+. ****-. * **]"
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 2.400 . 3.200 2.480 2.214 2.605 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 2.500 . 3.400 2.679 2.195 3.376 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ARG QB 2.900 . 3.800 4.139 4.013 4.303 0.503 16 1 "[ . 1 .+ 2]" 1
4 1 2 MET HA 1 3 ARG QG 2.900 . 3.800 4.059 3.498 4.269 0.469 9 0 "[ . 1 . 2]" 1
5 1 2 MET HA 1 3 ARG H 2.500 . 3.400 2.336 2.237 3.381 . 0 0 "[ . 1 . 2]" 1
6 1 2 MET QB 1 3 ARG H 2.700 . 3.600 2.841 2.213 3.791 0.191 9 0 "[ . 1 . 2]" 1
7 1 2 MET QG 1 3 ARG HA 2.900 . 4.100 4.333 3.987 4.499 0.399 12 0 "[ . 1 . 2]" 1
8 1 2 MET QG 1 3 ARG QB 2.500 . 3.600 3.932 3.558 4.641 1.041 2 6 "[ + *. * -* * . 2]" 1
9 1 2 MET QG 1 3 ARG H 2.800 . 3.800 2.309 1.814 3.119 . 0 0 "[ . 1 . 2]" 1
10 1 2 MET HA 1 4 LEU QD 3.200 2.100 4.300 4.498 4.310 4.671 0.371 4 0 "[ . 1 . 2]" 1
11 1 2 MET QB 1 4 LEU QD 2.400 . 3.200 3.413 3.222 3.504 0.304 14 0 "[ . 1 . 2]" 1
12 1 2 MET QB 1 4 LEU H 2.500 . 3.400 2.276 2.030 2.933 . 0 0 "[ . 1 . 2]" 1
13 1 2 MET QG 1 4 LEU HA 2.800 . 3.800 4.133 4.064 4.183 0.383 12 0 "[ . 1 . 2]" 1
14 1 2 MET QG 1 4 LEU QD 2.800 . 3.800 2.576 1.989 3.787 . 0 0 "[ . 1 . 2]" 1
15 1 2 MET QG 1 4 LEU H 3.000 . 4.000 2.272 1.902 2.590 0.098 7 0 "[ . 1 . 2]" 1
16 1 2 MET HA 1 5 SER H 3.000 . 4.700 5.185 5.107 5.358 0.658 9 6 "[ . * +* - ** 2]" 1
17 1 2 MET QB 1 5 SER H 2.700 2.500 3.600 3.175 2.748 3.983 0.383 9 0 "[ . 1 . 2]" 1
18 1 2 MET QG 1 5 SER H 2.900 . 3.900 3.439 1.833 4.220 0.320 16 0 "[ . 1 . 2]" 1
19 1 3 ARG HA 1 3 ARG QB 2.400 . 3.200 2.437 2.389 2.460 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG HA 1 3 ARG QD 2.500 . 3.400 3.469 2.377 3.889 0.489 9 0 "[ . 1 . 2]" 1
21 1 3 ARG HA 1 3 ARG QG 2.500 . 3.200 2.425 2.307 3.235 0.035 15 0 "[ . 1 . 2]" 1
22 1 3 ARG H 1 3 ARG HA 2.600 . 3.500 2.867 2.177 2.924 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG QB 1 3 ARG QD 2.300 . 3.100 2.277 2.155 2.572 . 0 0 "[ . 1 . 2]" 1
24 1 3 ARG H 1 3 ARG QB 2.600 . 3.200 2.343 2.214 3.450 0.250 9 0 "[ . 1 . 2]" 1
25 1 3 ARG QD 1 3 ARG QG 2.300 . 3.100 2.135 2.088 2.154 . 0 0 "[ . 1 . 2]" 1
26 1 3 ARG H 1 3 ARG QD 2.800 . 3.800 2.602 2.203 3.720 . 0 0 "[ . 1 . 2]" 1
27 1 3 ARG H 1 3 ARG QG 2.600 . 3.500 3.262 2.592 3.463 . 0 0 "[ . 1 . 2]" 1
28 1 3 ARG HA 1 4 LEU QD 2.800 . 4.100 4.482 4.368 4.534 0.434 9 0 "[ . 1 . 2]" 1
29 1 3 ARG HA 1 4 LEU H 2.400 . 3.200 3.090 2.968 3.247 0.047 9 0 "[ . 1 . 2]" 1
30 1 3 ARG QB 1 4 LEU QD 2.500 . 4.400 3.168 2.879 3.352 . 0 0 "[ . 1 . 2]" 1
31 1 3 ARG QB 1 4 LEU H 2.600 . 3.500 3.459 3.217 3.591 0.091 15 0 "[ . 1 . 2]" 1
32 1 3 ARG QD 1 4 LEU QD 3.100 . 4.400 4.373 4.106 5.228 0.828 15 2 "[ . 1 +- 2]" 1
33 1 3 ARG QD 1 4 LEU H 2.800 . 4.000 4.419 4.267 4.598 0.598 16 2 "[ . 1 -+ 2]" 1
34 1 3 ARG HA 1 5 SER H 2.600 . 3.500 3.775 3.603 3.922 0.422 9 0 "[ . 1 . 2]" 1
35 1 3 ARG QB 1 5 SER H 2.500 . 4.500 4.899 4.789 4.973 0.473 16 0 "[ . 1 . 2]" 1
36 1 3 ARG QD 1 5 SER H 2.900 . 5.600 5.932 5.477 6.074 0.474 9 0 "[ . 1 . 2]" 1
37 1 3 ARG HA 1 6 LYS H 2.900 . 3.900 3.683 3.476 3.837 . 0 0 "[ . 1 . 2]" 1
38 1 3 ARG HA 1 7 PHE H 3.000 . 4.500 4.851 4.748 4.976 0.476 13 0 "[ . 1 . 2]" 1
39 1 3 ARG QB 1 7 PHE QB 2.300 . 3.800 3.826 3.713 3.915 0.115 9 0 "[ . 1 . 2]" 1
40 1 3 ARG QG 1 7 PHE QB 2.400 . 5.000 5.445 5.389 5.519 0.519 15 3 "[ . -1 +* 2]" 1
41 1 4 LEU HA 1 4 LEU QD 2.500 . 3.200 2.056 2.042 2.072 . 0 0 "[ . 1 . 2]" 1
42 1 4 LEU HA 1 4 LEU HG 2.500 . 3.400 3.558 3.522 3.571 0.171 17 0 "[ . 1 . 2]" 1
43 1 4 LEU H 1 4 LEU HA 2.500 . 3.400 2.808 2.774 2.829 . 0 0 "[ . 1 . 2]" 1
44 1 4 LEU QB 1 4 LEU QD 2.400 . 3.200 1.972 1.962 1.984 . 0 0 "[ . 1 . 2]" 1
45 1 4 LEU H 1 4 LEU QB 2.500 . 3.400 2.017 1.955 2.066 . 0 0 "[ . 1 . 2]" 1
46 1 4 LEU H 1 4 LEU QD 2.600 . 3.500 2.647 2.623 2.683 . 0 0 "[ . 1 . 2]" 1
47 1 4 LEU H 1 4 LEU HG 2.500 . 3.500 3.979 3.889 4.059 0.559 18 3 "[- . 1 * . + 2]" 1
48 1 4 LEU HA 1 5 SER H 2.500 . 3.400 3.347 3.297 3.363 . 0 0 "[ . 1 . 2]" 1
49 1 4 LEU QB 1 5 SER QB 2.800 . 4.200 4.127 4.057 4.309 0.109 12 0 "[ . 1 . 2]" 1
50 1 4 LEU QB 1 5 SER H 2.500 . 3.400 2.620 2.576 2.698 . 0 0 "[ . 1 . 2]" 1
51 1 4 LEU QD 1 5 SER HA 2.900 . 3.900 4.144 4.103 4.277 0.377 12 0 "[ . 1 . 2]" 1
52 1 4 LEU QD 1 5 SER QB 3.200 2.100 4.600 5.053 5.023 5.110 0.510 12 2 "[ . 1 + . - 2]" 1
53 1 4 LEU QD 1 5 SER H 2.800 . 3.800 3.826 3.807 3.871 0.071 13 0 "[ . 1 . 2]" 1
54 1 4 LEU HG 1 5 SER H 2.600 . 4.500 4.904 4.857 4.984 0.484 12 0 "[ . 1 . 2]" 1
55 1 4 LEU H 1 5 SER HA 2.900 . 4.500 4.678 4.590 4.749 0.249 13 0 "[ . 1 . 2]" 1
56 1 4 LEU H 1 5 SER QB 3.000 . 4.100 4.113 4.015 4.236 0.136 13 0 "[ . 1 . 2]" 1
57 1 4 LEU H 1 5 SER H 2.500 . 3.400 2.113 2.059 2.225 . 0 0 "[ . 1 . 2]" 1
58 1 4 LEU HA 1 6 LYS H 2.800 . 3.800 3.926 3.860 4.002 0.202 14 0 "[ . 1 . 2]" 1
59 1 4 LEU QD 1 6 LYS QD 2.400 . 4.700 5.082 4.977 5.158 0.458 17 0 "[ . 1 . 2]" 1
60 1 4 LEU QD 1 6 LYS H 3.200 2.100 4.300 4.675 4.620 4.732 0.432 14 0 "[ . 1 . 2]" 1
61 1 4 LEU H 1 6 LYS H 3.000 . 4.000 3.788 3.633 4.043 0.043 12 0 "[ . 1 . 2]" 1
62 1 4 LEU HA 1 7 PHE QB 2.500 . 3.400 2.679 2.056 2.809 . 0 0 "[ . 1 . 2]" 1
63 1 4 LEU HA 1 7 PHE QD 2.800 . 3.800 1.972 1.865 2.514 . 0 0 "[ . 1 . 2]" 1
64 1 4 LEU HA 1 7 PHE H 2.500 . 3.400 3.256 3.196 3.395 . 0 0 "[ . 1 . 2]" 1
65 1 4 LEU QB 1 7 PHE QB 2.600 . 4.300 4.652 3.868 4.796 0.496 4 0 "[ . 1 . 2]" 1
66 1 4 LEU QD 1 7 PHE HA 3.400 2.200 5.300 5.334 5.030 5.437 0.137 14 0 "[ . 1 . 2]" 1
67 1 4 LEU QD 1 7 PHE QB 2.800 . 3.400 3.366 2.791 3.499 0.099 14 0 "[ . 1 . 2]" 1
68 1 4 LEU QD 1 7 PHE QD 3.000 . 4.000 2.085 1.994 2.118 0.006 18 0 "[ . 1 . 2]" 1
69 1 4 LEU QD 1 7 PHE H 3.000 . 3.800 4.090 4.051 4.165 0.365 18 0 "[ . 1 . 2]" 1
70 1 4 LEU QD 1 7 PHE HZ 3.100 . 4.500 4.028 3.914 4.644 0.144 12 0 "[ . 1 . 2]" 1
71 1 4 LEU HG 1 7 PHE QD 2.900 . 4.000 4.476 4.435 4.632 0.632 18 2 "[ . 1 - . + 2]" 1
72 1 4 LEU HG 1 7 PHE H 3.000 . 6.000 6.446 6.397 6.577 0.577 12 2 "[ . 1 + . - 2]" 1
73 1 4 LEU H 1 7 PHE QB 3.000 . 4.200 4.635 4.246 4.729 0.529 4 3 "[ - +. 1 * . 2]" 1
74 1 4 LEU H 1 7 PHE H 3.000 . 4.200 4.549 4.474 4.667 0.467 12 0 "[ . 1 . 2]" 1
75 1 4 LEU QB 1 8 PHE QE 2.600 . 5.000 3.696 3.570 3.781 . 0 0 "[ . 1 . 2]" 1
76 1 4 LEU QB 1 8 PHE HZ 2.700 . 6.600 5.997 5.896 6.078 . 0 0 "[ . 1 . 2]" 1
77 1 4 LEU QD 1 8 PHE QB 2.800 . 3.800 3.866 3.189 3.986 0.186 1 0 "[ . 1 . 2]" 1
78 1 4 LEU QD 1 8 PHE QD 3.000 . 3.800 2.658 2.345 2.751 . 0 0 "[ . 1 . 2]" 1
79 1 4 LEU QD 1 8 PHE QE 2.800 . 3.700 3.913 3.884 4.058 0.358 18 0 "[ . 1 . 2]" 1
80 1 4 LEU QD 1 8 PHE H 2.900 . 3.800 4.105 3.605 4.193 0.393 1 0 "[ . 1 . 2]" 1
81 1 4 LEU QD 1 8 PHE HZ 2.700 . 5.600 5.890 5.854 5.925 0.325 1 0 "[ . 1 . 2]" 1
82 1 4 LEU HG 1 8 PHE QE 3.000 . 5.800 6.039 5.901 6.104 0.304 7 0 "[ . 1 . 2]" 1
83 1 4 LEU H 1 8 PHE QE 3.500 2.300 5.900 5.930 5.830 5.973 0.073 10 0 "[ . 1 . 2]" 1
84 1 4 LEU QD 1 9 ARG HA 3.300 2.100 6.800 7.213 6.840 7.277 0.477 9 0 "[ . 1 . 2]" 1
85 1 5 SER H 1 5 SER HA 2.500 . 3.400 2.806 2.744 2.832 . 0 0 "[ . 1 . 2]" 1
86 1 5 SER H 1 5 SER QB 2.500 . 3.400 2.303 2.218 2.359 . 0 0 "[ . 1 . 2]" 1
87 1 5 SER HA 1 6 LYS H 2.500 . 3.400 3.345 3.325 3.427 0.027 12 0 "[ . 1 . 2]" 1
88 1 5 SER QB 1 6 LYS H 2.400 . 3.200 2.790 2.705 2.912 . 0 0 "[ . 1 . 2]" 1
89 1 5 SER QB 1 6 LYS QB 2.600 . 3.500 3.557 3.381 3.830 0.330 12 0 "[ . 1 . 2]" 1
90 1 5 SER QB 1 6 LYS QD 2.700 . 4.600 4.929 3.901 5.152 0.552 18 11 "[ * **** * * .*-+ *]" 1
91 1 5 SER H 1 6 LYS H 2.500 . 3.400 2.390 2.307 2.645 . 0 0 "[ . 1 . 2]" 1
92 1 5 SER HA 1 7 PHE QB 2.600 . 5.300 5.571 4.694 5.691 0.391 16 0 "[ . 1 . 2]" 1
93 1 5 SER HA 1 7 PHE QD 3.200 2.100 4.500 4.844 4.718 5.706 1.206 12 2 "[ . 1 + . - 2]" 1
94 1 5 SER HA 1 7 PHE H 2.600 . 3.500 3.633 3.594 3.743 0.243 12 0 "[ . 1 . 2]" 1
95 1 5 SER QB 1 7 PHE QB 2.500 . 5.600 5.910 5.194 6.047 0.447 4 0 "[ . 1 . 2]" 1
96 1 5 SER QB 1 7 PHE H 2.600 . 3.900 4.235 4.070 4.304 0.404 4 0 "[ . 1 . 2]" 1
97 1 5 SER H 1 7 PHE QB 3.100 . 4.400 4.797 4.138 4.901 0.501 9 2 "[ . +1 - 2]" 1
98 1 5 SER H 1 7 PHE QD 3.300 2.100 4.500 4.719 4.630 5.406 0.906 12 2 "[ . 1 + . - 2]" 1
99 1 5 SER H 1 7 PHE H 2.900 . 3.900 3.544 3.527 3.579 . 0 0 "[ . 1 . 2]" 1
100 1 5 SER HA 1 8 PHE QB 2.400 . 5.200 5.536 5.428 5.579 0.379 20 0 "[ . 1 . 2]" 1
101 1 5 SER HA 1 8 PHE QE 2.700 . 3.600 1.788 1.743 1.822 0.057 4 0 "[ . 1 . 2]" 1
102 1 5 SER HA 1 8 PHE H 2.500 . 3.700 4.063 3.887 4.111 0.411 16 0 "[ . 1 . 2]" 1
103 1 5 SER HA 1 8 PHE HZ 2.900 . 3.900 3.512 3.437 3.693 . 0 0 "[ . 1 . 2]" 1
104 1 5 SER QB 1 8 PHE QE 2.800 2.100 3.800 3.745 3.692 3.807 0.007 9 0 "[ . 1 . 2]" 1
105 1 5 SER QB 1 8 PHE H 2.600 2.300 4.900 5.298 5.248 5.327 0.427 4 0 "[ . 1 . 2]" 1
106 1 5 SER QB 1 8 PHE QB 3.500 2.300 6.400 6.833 6.808 6.849 0.449 9 0 "[ . 1 . 2]" 1
107 1 5 SER H 1 8 PHE QB 2.900 . 6.500 6.951 6.725 6.999 0.499 4 0 "[ . 1 . 2]" 1
108 1 5 SER H 1 8 PHE QE 3.000 . 4.100 4.363 4.298 4.388 0.288 10 0 "[ . 1 . 2]" 1
109 1 5 SER H 1 8 PHE H 2.900 . 4.700 5.131 5.043 5.174 0.474 13 0 "[ . 1 . 2]" 1
110 1 5 SER H 1 8 PHE HZ 3.200 2.100 6.300 6.204 6.139 6.400 0.100 18 0 "[ . 1 . 2]" 1
111 1 5 SER QB 1 9 ARG QB 3.000 . 4.000 4.253 4.204 4.297 0.297 14 0 "[ . 1 . 2]" 1
112 1 5 SER QB 1 12 ILE QG 2.900 . 6.700 6.895 6.836 7.039 0.339 18 0 "[ . 1 . 2]" 1
113 1 6 LYS HA 1 6 LYS QB 2.400 . 3.200 2.204 2.141 2.242 . 0 0 "[ . 1 . 2]" 1
114 1 6 LYS HA 1 6 LYS QD 2.500 . 3.700 4.094 4.019 4.198 0.498 4 0 "[ . 1 . 2]" 1
115 1 6 LYS HA 1 6 LYS QG 2.400 . 3.200 3.272 3.065 3.373 0.173 16 0 "[ . 1 . 2]" 1
116 1 6 LYS H 1 6 LYS HA 2.500 . 3.400 2.917 2.904 2.968 . 0 0 "[ . 1 . 2]" 1
117 1 6 LYS H 1 6 LYS QB 2.400 . 3.200 2.647 2.152 3.005 . 0 0 "[ . 1 . 2]" 1
118 1 6 LYS H 1 6 LYS QD 2.600 . 3.500 3.203 2.387 3.415 . 0 0 "[ . 1 . 2]" 1
119 1 6 LYS H 1 6 LYS QG 2.500 . 3.400 2.504 1.534 3.727 0.327 1 0 "[ . 1 . 2]" 1
120 1 6 LYS HA 1 7 PHE QB 2.600 . 4.900 5.263 4.907 5.318 0.418 16 0 "[ . 1 . 2]" 1
121 1 6 LYS HA 1 7 PHE H 2.600 . 3.500 3.324 3.218 3.368 . 0 0 "[ . 1 . 2]" 1
122 1 6 LYS QB 1 7 PHE HA 2.600 . 3.800 4.100 3.904 4.307 0.507 13 1 "[ . 1 + . 2]" 1
123 1 6 LYS QB 1 7 PHE H 2.500 . 3.500 3.826 3.649 3.960 0.460 5 0 "[ . 1 . 2]" 1
124 1 6 LYS QB 1 7 PHE QD 2.800 . 5.800 6.106 5.864 6.274 0.474 14 0 "[ . 1 . 2]" 1
125 1 6 LYS QD 1 7 PHE H 2.800 . 3.400 3.687 3.540 3.762 0.362 17 0 "[ . 1 . 2]" 1
126 1 6 LYS QD 1 7 PHE HA 2.800 . 4.400 3.062 2.731 3.956 . 0 0 "[ . 1 . 2]" 1
127 1 6 LYS QD 1 7 PHE QB 2.700 . 3.600 3.473 3.102 3.941 0.341 14 0 "[ . 1 . 2]" 1
128 1 6 LYS QG 1 7 PHE HA 2.600 . 3.500 3.333 2.469 4.019 0.519 12 2 "[ . 1 + . - 2]" 1
129 1 6 LYS QG 1 7 PHE H 2.500 . 3.400 3.314 2.526 3.998 0.598 1 4 "[+- . *1 * 2]" 1
130 1 6 LYS H 1 7 PHE HA 2.900 . 3.900 4.116 4.081 4.196 0.296 12 0 "[ . 1 . 2]" 1
131 1 6 LYS H 1 7 PHE QB 2.700 . 3.600 3.914 3.377 4.003 0.403 16 0 "[ . 1 . 2]" 1
132 1 6 LYS H 1 7 PHE H 2.500 . 3.400 2.017 1.764 2.062 . 0 0 "[ . 1 . 2]" 1
133 1 6 LYS HA 1 8 PHE QB 2.500 . 6.100 6.550 6.449 6.875 0.775 18 2 "[ . 1 - . + 2]" 1
134 1 6 LYS QG 1 8 PHE H 2.700 . 4.600 5.033 4.942 5.220 0.620 1 5 "[+* . *1- * 2]" 1
135 1 6 LYS H 1 8 PHE QB 2.900 . 6.100 6.461 6.439 6.535 0.435 12 0 "[ . 1 . 2]" 1
136 1 6 LYS H 1 8 PHE H 2.800 . 3.800 3.984 3.953 4.127 0.327 18 0 "[ . 1 . 2]" 1
137 1 6 LYS HA 1 9 ARG HA 2.700 . 4.300 4.567 4.492 4.849 0.549 12 2 "[ . 1 + . - 2]" 1
138 1 6 LYS HA 1 9 ARG QB 2.400 . 3.200 1.845 1.767 2.095 . 0 0 "[ . 1 . 2]" 1
139 1 6 LYS HA 1 9 ARG QG 2.500 . 3.400 3.759 3.686 3.971 0.571 12 2 "[ . 1 + . - 2]" 1
140 1 6 LYS HA 1 9 ARG H 2.500 . 3.400 3.220 3.128 3.547 0.147 18 0 "[ . 1 . 2]" 1
141 1 6 LYS QG 1 9 ARG QB 2.700 . 4.100 4.325 3.952 4.616 0.516 18 2 "[ . 1 - . + 2]" 1
142 1 6 LYS HA 1 10 ASP QB 3.000 . 4.300 4.726 4.688 4.749 0.449 9 0 "[ . 1 . 2]" 1
143 1 6 LYS HA 1 10 ASP H 2.700 . 3.800 4.153 4.106 4.249 0.449 12 0 "[ . 1 . 2]" 1
144 1 6 LYS HA 1 13 LEU QD 3.000 . 3.700 4.145 4.119 4.180 0.480 19 0 "[ . 1 . 2]" 1
145 1 7 PHE HA 1 7 PHE QB 2.400 . 3.200 2.187 2.172 2.282 . 0 0 "[ . 1 . 2]" 1
146 1 7 PHE HA 1 7 PHE QD 2.600 . 3.500 3.617 2.680 3.734 0.234 2 0 "[ . 1 . 2]" 1
147 1 7 PHE H 1 7 PHE HA 2.500 . 3.400 2.852 2.738 2.870 . 0 0 "[ . 1 . 2]" 1
148 1 7 PHE HA 1 7 PHE HZ 2.800 . 6.500 6.869 5.714 7.004 0.504 1 4 "[+ . 1* * -2]" 1
149 1 7 PHE QB 1 7 PHE QD 2.600 . 3.500 2.040 1.757 2.079 . 0 0 "[ . 1 . 2]" 1
150 1 7 PHE H 1 7 PHE QB 2.400 . 3.200 2.627 2.214 2.690 . 0 0 "[ . 1 . 2]" 1
151 1 7 PHE H 1 7 PHE QD 2.900 . 3.900 3.196 3.084 3.872 . 0 0 "[ . 1 . 2]" 1
152 1 7 PHE H 1 7 PHE HZ 3.000 . 6.500 6.602 6.510 7.110 0.610 12 2 "[ . 1 + . - 2]" 1
153 1 7 PHE HA 1 8 PHE QB 2.300 . 5.300 5.668 5.488 5.696 0.396 4 0 "[ . 1 . 2]" 1
154 1 7 PHE HA 1 8 PHE QE 2.800 . 5.900 6.343 6.312 6.364 0.464 16 0 "[ . 1 . 2]" 1
155 1 7 PHE HA 1 8 PHE H 2.500 . 3.400 3.576 3.552 3.589 0.189 5 0 "[ . 1 . 2]" 1
156 1 7 PHE HA 1 8 PHE HZ 3.200 2.100 7.000 7.450 7.421 7.490 0.490 12 0 "[ . 1 . 2]" 1
157 1 7 PHE QB 1 8 PHE H 2.400 . 3.200 3.382 2.752 3.462 0.262 13 0 "[ . 1 . 2]" 1
158 1 7 PHE QB 1 8 PHE HZ 2.500 . 6.700 7.140 6.570 7.219 0.519 14 12 "[ **.* *-1* *+* * **]" 1
159 1 7 PHE QB 1 8 PHE QE 2.600 . 5.300 5.659 5.008 5.739 0.439 1 0 "[ . 1 . 2]" 1
160 1 7 PHE QD 1 8 PHE QB 2.600 . 3.500 3.615 3.601 3.666 0.166 18 0 "[ . 1 . 2]" 1
161 1 7 PHE QD 1 8 PHE H 2.900 . 3.900 3.125 3.069 3.425 . 0 0 "[ . 1 . 2]" 1
162 1 7 PHE H 1 8 PHE QB 2.600 . 4.700 4.850 4.787 5.233 0.533 12 2 "[ . 1 + . - 2]" 1
163 1 7 PHE H 1 8 PHE QE 2.900 . 3.900 4.108 4.039 4.518 0.618 12 2 "[ . 1 + . - 2]" 1
164 1 7 PHE H 1 8 PHE H 2.500 . 3.400 2.168 2.092 2.644 . 0 0 "[ . 1 . 2]" 1
165 1 7 PHE HZ 1 8 PHE HA 2.800 . 3.800 3.840 3.620 3.876 0.076 15 0 "[ . 1 . 2]" 1
166 1 7 PHE HZ 1 8 PHE QB 2.900 . 3.900 2.940 2.744 4.435 0.535 18 2 "[ . 1 - . + 2]" 1
167 1 7 PHE HZ 1 8 PHE H 3.000 . 4.900 5.231 5.160 5.778 0.878 18 2 "[ . 1 - . + 2]" 1
168 1 7 PHE HA 1 9 ARG HA 3.100 . 5.600 5.999 5.847 6.028 0.428 3 0 "[ . 1 . 2]" 1
169 1 7 PHE HA 1 9 ARG QB 3.000 . 4.000 4.439 4.343 4.470 0.470 5 0 "[ . 1 . 2]" 1
170 1 7 PHE QB 1 9 ARG QB 2.300 . 4.900 5.295 4.871 5.360 0.460 1 0 "[ . 1 . 2]" 1
171 1 7 PHE QB 1 9 ARG QG 2.300 . 6.500 6.796 6.343 6.892 0.392 4 0 "[ . 1 . 2]" 1
172 1 7 PHE H 1 9 ARG HA 2.600 . 5.100 5.517 5.471 5.665 0.565 12 2 "[ . 1 + . - 2]" 1
173 1 7 PHE H 1 9 ARG QB 2.400 . 3.200 3.621 3.548 3.668 0.468 13 0 "[ . 1 . 2]" 1
174 1 7 PHE HA 1 10 ASP QB 2.600 . 3.500 2.668 2.453 2.711 . 0 0 "[ . 1 . 2]" 1
175 1 7 PHE HA 1 10 ASP H 2.700 . 3.600 3.251 2.977 3.296 . 0 0 "[ . 1 . 2]" 1
176 1 7 PHE QB 1 10 ASP H 2.700 . 4.000 4.423 4.399 4.473 0.473 12 0 "[ . 1 . 2]" 1
177 1 7 PHE QD 1 10 ASP H 3.100 . 4.300 4.712 4.608 4.734 0.434 9 0 "[ . 1 . 2]" 1
178 1 7 PHE HA 1 11 PHE QB 3.100 . 5.600 6.027 5.740 6.070 0.470 2 0 "[ . 1 . 2]" 1
179 1 7 PHE HA 1 11 PHE H 2.700 . 4.400 4.811 4.595 4.844 0.444 19 0 "[ . 1 . 2]" 1
180 1 7 PHE QB 1 11 PHE QE 2.900 . 6.400 5.773 5.700 6.143 . 0 0 "[ . 1 . 2]" 1
181 1 7 PHE QD 1 11 PHE HA 3.100 . 5.600 6.062 5.998 6.474 0.874 12 2 "[ . 1 + . - 2]" 1
182 1 7 PHE HZ 1 11 PHE HA 3.000 . 7.200 7.530 6.277 7.690 0.490 4 0 "[ . 1 . 2]" 1
183 1 7 PHE HZ 1 11 PHE QB 3.100 2.100 5.100 5.545 5.296 5.586 0.486 2 0 "[ . 1 . 2]" 1
184 1 7 PHE HZ 1 11 PHE H 3.100 . 6.100 6.520 5.891 6.594 0.494 4 0 "[ . 1 . 2]" 1
185 1 7 PHE QB 1 12 ILE MD 2.800 . 6.200 6.644 6.430 6.681 0.481 9 0 "[ . 1 . 2]" 1
186 1 7 PHE QB 1 12 ILE H 2.900 . 6.700 7.127 7.111 7.148 0.448 18 0 "[ . 1 . 2]" 1
187 1 7 PHE QD 1 12 ILE MD 2.800 . 5.600 5.985 5.940 6.277 0.677 12 2 "[ . 1 + . - 2]" 1
188 1 7 PHE HZ 1 12 ILE MD 2.900 . 5.500 5.961 5.910 6.335 0.835 12 2 "[ . 1 + . - 2]" 1
189 1 7 PHE HZ 1 12 ILE MD 3.200 2.100 5.500 5.902 5.853 6.260 0.760 18 2 "[ . 1 - . + 2]" 1
190 1 7 PHE H 1 13 LEU QD 2.700 . 5.700 6.138 6.035 6.183 0.483 13 0 "[ . 1 . 2]" 1
191 1 8 PHE HA 1 8 PHE QB 2.300 . 3.100 2.315 2.282 2.321 . 0 0 "[ . 1 . 2]" 1
192 1 8 PHE HA 1 8 PHE QE 2.500 . 4.600 5.069 5.064 5.080 0.480 18 0 "[ . 1 . 2]" 1
193 1 8 PHE H 1 8 PHE HA 2.400 . 3.200 2.947 2.906 2.955 . 0 0 "[ . 1 . 2]" 1
194 1 8 PHE HA 1 8 PHE HZ 2.700 . 5.900 6.327 6.318 6.368 0.468 12 0 "[ . 1 . 2]" 1
195 1 8 PHE H 1 8 PHE QB 2.300 . 3.100 3.039 2.971 3.058 . 0 0 "[ . 1 . 2]" 1
196 1 8 PHE H 1 8 PHE QE 2.500 . 3.400 3.493 3.451 3.511 0.111 9 0 "[ . 1 . 2]" 1
197 1 8 PHE H 1 8 PHE HZ 2.900 . 4.600 4.407 4.391 4.458 . 0 0 "[ . 1 . 2]" 1
198 1 8 PHE QB 1 9 ARG HA 2.600 . 4.300 4.346 4.318 4.477 0.177 18 0 "[ . 1 . 2]" 1
199 1 8 PHE QE 1 9 ARG HA 2.800 . 3.800 2.741 2.713 2.798 . 0 0 "[ . 1 . 2]" 1
200 1 8 PHE HZ 1 9 ARG HA 3.000 . 4.100 4.005 3.872 4.048 . 0 0 "[ . 1 . 2]" 1
201 1 8 PHE HA 1 10 ASP QB 2.900 . 4.000 4.392 4.360 4.502 0.502 18 1 "[ . 1 . + 2]" 1
202 1 8 PHE HA 1 10 ASP H 2.800 . 3.800 3.374 3.344 3.546 . 0 0 "[ . 1 . 2]" 1
203 1 8 PHE QB 1 10 ASP H 2.600 . 4.300 4.609 4.589 4.722 0.422 18 0 "[ . 1 . 2]" 1
204 1 8 PHE QE 1 10 ASP HA 3.300 2.100 6.200 6.648 6.607 6.709 0.509 12 1 "[ . 1 + . 2]" 1
205 1 8 PHE QE 1 10 ASP QB 2.900 . 6.100 6.522 6.506 6.545 0.445 12 0 "[ . 1 . 2]" 1
206 1 8 PHE QE 1 10 ASP H 3.000 . 4.700 5.155 5.136 5.188 0.488 18 0 "[ . 1 . 2]" 1
207 1 8 PHE HA 1 11 PHE QB 2.500 . 3.400 2.637 2.612 2.789 . 0 0 "[ . 1 . 2]" 1
208 1 8 PHE HA 1 11 PHE QE 2.700 . 3.600 3.708 3.560 3.734 0.134 15 0 "[ . 1 . 2]" 1
209 1 8 PHE HA 1 11 PHE H 2.500 . 3.400 2.808 2.766 3.120 . 0 0 "[ . 1 . 2]" 1
210 1 8 PHE QB 1 11 PHE QE 3.000 . 4.100 2.762 2.731 2.786 . 0 0 "[ . 1 . 2]" 1
211 1 8 PHE QB 1 11 PHE H 2.700 . 3.900 4.023 3.996 4.184 0.284 12 0 "[ . 1 . 2]" 1
212 1 8 PHE QE 1 11 PHE HA 2.700 . 6.800 7.295 7.284 7.331 0.531 12 2 "[ . 1 + . - 2]" 1
213 1 8 PHE QE 1 11 PHE QB 2.700 . 4.200 4.591 4.577 4.625 0.425 12 0 "[ . 1 . 2]" 1
214 1 8 PHE QE 1 11 PHE H 2.800 . 4.800 5.281 5.225 5.297 0.497 4 0 "[ . 1 . 2]" 1
215 1 8 PHE H 1 11 PHE QB 2.800 . 4.200 4.637 4.625 4.671 0.471 18 0 "[ . 1 . 2]" 1
216 1 8 PHE H 1 11 PHE QE 3.000 . 5.400 5.873 5.770 5.896 0.496 15 0 "[ . 1 . 2]" 1
217 1 8 PHE HZ 1 11 PHE QB 3.100 . 5.800 6.277 6.262 6.323 0.523 12 2 "[ . 1 + . - 2]" 1
218 1 8 PHE HZ 1 11 PHE H 2.500 . 6.300 6.727 6.675 6.747 0.447 16 0 "[ . 1 . 2]" 1
219 1 8 PHE HA 1 12 ILE HA 2.700 . 6.100 6.548 6.524 6.642 0.542 18 2 "[ . 1 - . + 2]" 1
220 1 8 PHE HA 1 12 ILE MD 3.400 2.200 4.600 3.720 3.638 3.746 . 0 0 "[ . 1 . 2]" 1
221 1 8 PHE HA 1 12 ILE MD 2.600 . 3.500 3.706 3.626 3.732 0.232 16 0 "[ . 1 . 2]" 1
222 1 8 PHE QB 1 12 ILE MD 2.600 . 3.500 2.507 2.488 2.545 . 0 0 "[ . 1 . 2]" 1
223 1 8 PHE QB 1 12 ILE MD 2.800 . 3.800 2.504 2.485 2.542 . 0 0 "[ . 1 . 2]" 1
224 1 8 PHE QB 1 12 ILE H 2.900 . 4.800 4.407 4.380 4.573 . 0 0 "[ . 1 . 2]" 1
225 1 8 PHE QD 1 12 ILE MD 2.900 . 3.900 1.872 1.864 1.903 0.036 10 0 "[ . 1 . 2]" 1
226 1 8 PHE QD 1 12 ILE QG 3.200 2.100 4.300 2.263 2.244 2.333 . 0 0 "[ . 1 . 2]" 1
227 1 8 PHE QD 1 12 ILE MD 3.000 . 4.000 1.871 1.863 1.902 0.137 10 0 "[ . 1 . 2]" 1
228 1 8 PHE QE 1 12 ILE HA 2.800 . 4.800 5.283 5.220 5.303 0.503 1 1 "[+ . 1 . 2]" 1
229 1 8 PHE QE 1 12 ILE HB 2.600 . 3.500 3.649 3.571 3.679 0.179 2 0 "[ . 1 . 2]" 1
230 1 8 PHE QE 1 12 ILE MD 2.600 . 3.500 2.911 2.891 2.940 . 0 0 "[ . 1 . 2]" 1
231 1 8 PHE QE 1 12 ILE QG 2.600 . 3.500 1.870 1.841 1.880 . 0 0 "[ . 1 . 2]" 1
232 1 8 PHE QE 1 12 ILE MD 2.600 . 3.500 2.822 2.810 2.843 . 0 0 "[ . 1 . 2]" 1
233 1 8 PHE QE 1 12 ILE H 2.900 . 3.900 4.344 4.329 4.375 0.475 18 0 "[ . 1 . 2]" 1
234 1 8 PHE H 1 12 ILE QG 2.900 . 4.500 4.868 4.769 4.891 0.391 7 0 "[ . 1 . 2]" 1
235 1 8 PHE H 1 12 ILE MD 3.100 . 4.400 4.725 4.620 4.752 0.352 10 0 "[ . 1 . 2]" 1
236 1 8 PHE H 1 12 ILE H 2.900 . 5.000 5.420 5.403 5.438 0.438 18 0 "[ . 1 . 2]" 1
237 1 8 PHE HZ 1 12 ILE HA 3.100 . 7.200 7.559 7.462 7.583 0.383 1 0 "[ . 1 . 2]" 1
238 1 8 PHE HZ 1 12 ILE HB 2.800 . 5.000 5.469 5.316 5.511 0.511 10 4 "[ * . -+ .* 2]" 1
239 1 8 PHE HZ 1 12 ILE MD 2.700 . 4.300 4.753 4.736 4.779 0.479 12 0 "[ . 1 . 2]" 1
240 1 8 PHE HZ 1 12 ILE QG 2.800 . 3.800 3.832 3.762 3.848 0.048 1 0 "[ . 1 . 2]" 1
241 1 8 PHE HZ 1 12 ILE MD 2.700 . 4.000 4.471 4.443 4.482 0.482 13 0 "[ . 1 . 2]" 1
242 1 8 PHE QB 1 13 LEU QD 3.000 . 5.700 6.045 6.022 6.144 0.444 12 0 "[ . 1 . 2]" 1
243 1 8 PHE QD 1 13 LEU QD 3.000 . 5.100 5.334 5.305 5.398 0.298 12 0 "[ . 1 . 2]" 1
244 1 8 PHE QE 1 13 LEU QD 2.800 . 4.200 4.469 4.421 4.588 0.388 1 0 "[ . 1 . 2]" 1
245 1 8 PHE QE 1 13 LEU H 3.000 . 5.600 6.027 5.971 6.074 0.474 2 0 "[ . 1 . 2]" 1
246 1 8 PHE HZ 1 13 LEU QD 2.800 . 4.800 5.297 5.104 5.417 0.617 1 8 "[+* ** * *- .* 2]" 1
247 1 8 PHE QE 1 15 ARG QD 2.700 . 5.300 5.732 5.694 5.764 0.464 12 0 "[ . 1 . 2]" 1
248 1 8 PHE HZ 1 15 ARG QD 2.900 . 7.400 7.849 7.816 7.875 0.475 12 0 "[ . 1 . 2]" 1
249 1 9 ARG HA 1 9 ARG QB 2.300 . 3.100 2.464 2.455 2.476 . 0 0 "[ . 1 . 2]" 1
250 1 9 ARG HA 1 9 ARG QD 2.500 . 3.600 4.019 3.967 4.044 0.444 18 0 "[ . 1 . 2]" 1
251 1 9 ARG HA 1 9 ARG HE 3.000 . 4.000 4.191 4.170 4.255 0.255 12 0 "[ . 1 . 2]" 1
252 1 9 ARG HA 1 9 ARG QG 2.500 . 3.400 2.130 2.108 2.145 . 0 0 "[ . 1 . 2]" 1
253 1 9 ARG H 1 9 ARG HA 2.400 . 3.200 2.721 2.715 2.732 . 0 0 "[ . 1 . 2]" 1
254 1 9 ARG QB 1 9 ARG QD 2.300 . 3.100 2.324 2.213 2.380 . 0 0 "[ . 1 . 2]" 1
255 1 9 ARG QB 1 9 ARG HE 2.700 . 3.600 2.934 2.713 3.558 . 0 0 "[ . 1 . 2]" 1
256 1 9 ARG H 1 9 ARG QB 2.400 . 3.200 2.077 2.054 2.106 . 0 0 "[ . 1 . 2]" 1
257 1 9 ARG QD 1 9 ARG HE 2.600 . 3.500 2.567 2.546 2.573 . 0 0 "[ . 1 . 2]" 1
258 1 9 ARG HE 1 9 ARG QG 2.700 . 3.600 2.203 1.979 2.299 . 0 0 "[ . 1 . 2]" 1
259 1 9 ARG H 1 9 ARG QG 2.500 . 3.400 3.448 3.408 3.502 0.102 4 0 "[ . 1 . 2]" 1
260 1 9 ARG HA 1 10 ASP HA 2.700 . 3.800 4.143 4.110 4.191 0.391 18 0 "[ . 1 . 2]" 1
261 1 9 ARG HA 1 10 ASP QB 2.900 . 4.400 4.878 4.866 4.913 0.513 18 2 "[ . 1 - . + 2]" 1
262 1 9 ARG HA 1 10 ASP H 2.600 . 3.500 3.181 3.171 3.215 . 0 0 "[ . 1 . 2]" 1
263 1 9 ARG QB 1 10 ASP HA 2.500 . 3.400 3.518 3.463 3.533 0.133 11 0 "[ . 1 . 2]" 1
264 1 9 ARG QB 1 10 ASP QB 2.600 . 3.500 3.990 3.919 4.017 0.517 2 5 "[*+ .*-* 1 . 2]" 1
265 1 9 ARG QB 1 10 ASP H 2.400 . 3.200 3.002 2.911 3.039 . 0 0 "[ . 1 . 2]" 1
266 1 9 ARG HE 1 10 ASP HA 3.200 2.100 5.400 5.507 5.259 6.099 0.699 4 4 "[- +* * 1 . 2]" 1
267 1 9 ARG QG 1 10 ASP HA 2.800 . 4.400 4.884 4.744 4.936 0.536 2 13 "[ +* .* **** * ** -**]" 1
268 1 9 ARG QG 1 10 ASP H 2.600 . 4.000 4.436 4.401 4.446 0.446 13 0 "[ . 1 . 2]" 1
269 1 9 ARG H 1 10 ASP HA 2.800 . 4.300 4.636 4.626 4.653 0.353 18 0 "[ . 1 . 2]" 1
270 1 9 ARG H 1 10 ASP QB 2.700 . 3.600 3.802 3.793 3.813 0.213 7 0 "[ . 1 . 2]" 1
271 1 9 ARG H 1 10 ASP H 2.500 . 3.400 2.137 2.107 2.147 . 0 0 "[ . 1 . 2]" 1
272 1 9 ARG HA 1 11 PHE QB 3.000 . 4.000 3.686 3.665 3.751 . 0 0 "[ . 1 . 2]" 1
273 1 9 ARG HA 1 11 PHE QE 3.100 . 6.400 6.827 6.804 6.864 0.464 12 0 "[ . 1 . 2]" 1
274 1 9 ARG H 1 11 PHE HA 2.900 . 5.700 6.199 6.189 6.222 0.522 12 6 "[* . 1*+* . *-2]" 1
275 1 9 ARG H 1 11 PHE QB 2.800 . 3.800 4.185 4.177 4.207 0.407 18 0 "[ . 1 . 2]" 1
276 1 9 ARG H 1 11 PHE QE 3.300 2.100 6.000 6.441 6.368 6.459 0.459 15 0 "[ . 1 . 2]" 1
277 1 9 ARG H 1 11 PHE H 2.600 . 3.500 3.430 3.420 3.450 . 0 0 "[ . 1 . 2]" 1
278 1 9 ARG HA 1 12 ILE MD 2.600 . 3.500 3.117 3.077 3.194 . 0 0 "[ . 1 . 2]" 1
279 1 9 ARG HA 1 12 ILE QG 2.600 . 3.500 1.819 1.807 1.855 . 0 0 "[ . 1 . 2]" 1
280 1 9 ARG HA 1 12 ILE MD 2.600 . 3.500 3.004 2.968 3.070 . 0 0 "[ . 1 . 2]" 1
281 1 9 ARG HA 1 12 ILE H 2.600 . 3.500 2.473 2.458 2.561 . 0 0 "[ . 1 . 2]" 1
282 1 9 ARG QB 1 12 ILE HA 2.600 . 5.700 6.167 6.129 6.217 0.517 18 2 "[ . 1 - . + 2]" 1
283 1 9 ARG QB 1 12 ILE MD 2.700 . 4.300 4.764 4.742 4.806 0.506 12 1 "[ . 1 + . 2]" 1
284 1 9 ARG QB 1 12 ILE H 2.400 . 3.800 4.178 4.159 4.198 0.398 18 0 "[ . 1 . 2]" 1
285 1 9 ARG H 1 12 ILE MD 2.800 . 4.000 4.334 4.276 4.354 0.354 10 0 "[ . 1 . 2]" 1
286 1 9 ARG H 1 12 ILE MD 2.900 . 3.900 4.252 4.201 4.270 0.370 10 0 "[ . 1 . 2]" 1
287 1 9 ARG H 1 12 ILE H 2.900 . 3.900 4.210 4.187 4.237 0.337 18 0 "[ . 1 . 2]" 1
288 1 9 ARG HA 1 13 LEU QB 2.500 . 5.100 5.563 5.403 5.659 0.559 1 5 "[+* -* * 1 . 2]" 1
289 1 9 ARG HA 1 13 LEU QD 2.500 . 3.400 3.120 3.046 3.227 . 0 0 "[ . 1 . 2]" 1
290 1 9 ARG HA 1 13 LEU HG 2.600 . 3.500 3.591 3.409 3.713 0.213 1 0 "[ . 1 . 2]" 1
291 1 9 ARG HA 1 13 LEU H 2.600 . 3.500 3.888 3.858 3.931 0.431 18 0 "[ . 1 . 2]" 1
292 1 9 ARG QB 1 13 LEU QD 2.500 . 3.400 2.132 2.025 2.254 . 0 0 "[ . 1 . 2]" 1
293 1 9 ARG QD 1 13 LEU QD 2.600 . 3.500 3.112 2.853 3.185 . 0 0 "[ . 1 . 2]" 1
294 1 9 ARG HE 1 13 LEU HA 3.100 . 4.900 5.337 5.226 5.457 0.557 12 1 "[ . 1 + . 2]" 1
295 1 9 ARG HE 1 13 LEU QD 3.000 2.100 4.000 1.780 1.704 1.816 0.396 12 0 "[ . 1 . 2]" 1
296 1 9 ARG QG 1 13 LEU QD 2.300 . 3.100 2.022 1.939 2.244 . 0 0 "[ . 1 . 2]" 1
297 1 9 ARG H 1 13 LEU QD 2.900 . 4.100 4.494 4.463 4.521 0.421 12 0 "[ . 1 . 2]" 1
298 1 9 ARG QG 1 15 ARG QD 2.200 . 5.800 6.233 6.168 6.378 0.578 18 1 "[ . 1 . + 2]" 1
299 1 10 ASP HA 1 10 ASP QB 2.400 . 3.200 2.557 2.552 2.564 . 0 0 "[ . 1 . 2]" 1
300 1 10 ASP H 1 10 ASP HA 2.400 . 3.200 2.854 2.851 2.861 . 0 0 "[ . 1 . 2]" 1
301 1 10 ASP H 1 10 ASP QB 2.400 . 3.200 2.050 2.044 2.058 . 0 0 "[ . 1 . 2]" 1
302 1 10 ASP HA 1 11 PHE QB 3.000 . 4.200 4.683 4.638 4.691 0.491 5 0 "[ . 1 . 2]" 1
303 1 10 ASP HA 1 11 PHE H 2.500 . 3.400 3.253 3.140 3.274 . 0 0 "[ . 1 . 2]" 1
304 1 10 ASP QB 1 11 PHE HA 2.500 . 3.700 4.137 4.053 4.153 0.453 2 0 "[ . 1 . 2]" 1
305 1 10 ASP QB 1 11 PHE QE 2.900 . 6.500 6.075 5.935 6.114 . 0 0 "[ . 1 . 2]" 1
306 1 10 ASP QB 1 11 PHE H 2.500 . 3.400 3.092 3.078 3.173 . 0 0 "[ . 1 . 2]" 1
307 1 10 ASP H 1 11 PHE HA 2.800 . 4.400 4.600 4.574 4.667 0.267 12 0 "[ . 1 . 2]" 1
308 1 10 ASP H 1 11 PHE QB 2.800 . 3.600 3.595 3.576 3.651 0.051 18 0 "[ . 1 . 2]" 1
309 1 10 ASP H 1 11 PHE QE 2.900 . 6.100 6.237 6.207 6.252 0.152 8 0 "[ . 1 . 2]" 1
310 1 10 ASP H 1 11 PHE H 2.500 . 3.400 2.014 1.987 2.112 . 0 0 "[ . 1 . 2]" 1
311 1 10 ASP HA 1 12 ILE HA 3.100 . 5.400 5.830 5.794 5.884 0.484 12 0 "[ . 1 . 2]" 1
312 1 10 ASP HA 1 12 ILE MD 3.300 2.100 4.900 5.386 5.354 5.399 0.499 10 0 "[ . 1 . 2]" 1
313 1 10 ASP HA 1 12 ILE QG 2.900 . 4.900 5.306 5.294 5.321 0.421 12 0 "[ . 1 . 2]" 1
314 1 10 ASP HA 1 12 ILE MD 3.000 . 4.500 4.983 4.943 5.047 0.547 12 1 "[ . 1 + . 2]" 1
315 1 10 ASP HA 1 12 ILE H 2.600 . 3.500 3.608 3.587 3.621 0.121 12 0 "[ . 1 . 2]" 1
316 1 10 ASP QB 1 12 ILE H 2.800 . 4.200 4.623 4.610 4.648 0.448 12 0 "[ . 1 . 2]" 1
317 1 10 ASP H 1 12 ILE MD 3.100 . 4.200 4.465 4.443 4.484 0.284 10 0 "[ . 1 . 2]" 1
318 1 10 ASP H 1 12 ILE QG 2.700 . 4.000 4.472 4.436 4.506 0.506 7 1 "[ . + 1 . 2]" 1
319 1 10 ASP H 1 12 ILE MD 3.100 . 4.200 4.375 4.354 4.392 0.192 10 0 "[ . 1 . 2]" 1
320 1 10 ASP H 1 12 ILE H 2.700 . 3.600 3.458 3.442 3.512 . 0 0 "[ . 1 . 2]" 1
321 1 10 ASP HA 1 13 LEU QB 2.600 . 3.500 3.635 3.594 3.772 0.272 12 0 "[ . 1 . 2]" 1
322 1 10 ASP HA 1 13 LEU QD 2.600 . 3.500 2.435 2.230 2.751 . 0 0 "[ . 1 . 2]" 1
323 1 10 ASP HA 1 13 LEU HG 2.600 . 3.500 2.885 2.560 3.343 . 0 0 "[ . 1 . 2]" 1
324 1 10 ASP HA 1 13 LEU H 2.600 . 3.500 3.177 3.098 3.332 . 0 0 "[ . 1 . 2]" 1
325 1 10 ASP QB 1 13 LEU QD 2.900 . 3.900 3.957 3.708 4.242 0.342 12 0 "[ . 1 . 2]" 1
326 1 10 ASP H 1 13 LEU QD 3.000 . 4.000 4.007 3.892 4.116 0.116 12 0 "[ . 1 . 2]" 1
327 1 10 ASP HA 1 14 GLN QE 2.900 . 4.500 4.741 2.389 4.917 0.417 1 0 "[ . 1 . 2]" 1
328 1 10 ASP HA 1 14 GLN QG 2.500 . 3.400 3.792 3.764 3.846 0.446 7 0 "[ . 1 . 2]" 1
329 1 10 ASP HA 1 14 GLN H 2.600 . 4.000 4.493 4.467 4.559 0.559 12 5 "[ - . 1 + *.* * 2]" 1
330 1 11 PHE HA 1 11 PHE QB 2.400 . 3.200 2.501 2.498 2.503 . 0 0 "[ . 1 . 2]" 1
331 1 11 PHE HA 1 11 PHE QE 2.500 . 4.700 4.715 4.709 4.724 0.024 17 0 "[ . 1 . 2]" 1
332 1 11 PHE H 1 11 PHE HA 2.400 . 3.200 2.773 2.767 2.800 . 0 0 "[ . 1 . 2]" 1
333 1 11 PHE H 1 11 PHE QB 2.500 . 3.400 1.896 1.845 1.904 . 0 0 "[ . 1 . 2]" 1
334 1 11 PHE H 1 11 PHE QE 2.600 . 4.900 5.073 5.063 5.124 0.224 12 0 "[ . 1 . 2]" 1
335 1 11 PHE HA 1 12 ILE HA 2.800 . 4.300 4.742 4.727 4.757 0.457 2 0 "[ . 1 . 2]" 1
336 1 11 PHE HA 1 12 ILE MD 2.800 . 3.800 4.176 4.133 4.187 0.387 3 0 "[ . 1 . 2]" 1
337 1 11 PHE HA 1 12 ILE QG 2.600 . 5.100 5.574 5.526 5.600 0.500 1 1 "[+ . 1 . 2]" 1
338 1 11 PHE HA 1 12 ILE MD 2.900 . 3.900 4.121 4.081 4.131 0.231 10 0 "[ . 1 . 2]" 1
339 1 11 PHE HA 1 12 ILE H 2.500 . 3.400 3.544 3.534 3.565 0.165 12 0 "[ . 1 . 2]" 1
340 1 11 PHE QB 1 12 ILE HA 2.800 . 3.800 3.111 3.097 3.131 . 0 0 "[ . 1 . 2]" 1
341 1 11 PHE QB 1 12 ILE HB 2.600 . 4.200 4.254 4.220 4.294 0.094 12 0 "[ . 1 . 2]" 1
342 1 11 PHE QB 1 12 ILE MD 2.700 . 3.600 1.842 1.813 1.857 . 0 0 "[ . 1 . 2]" 1
343 1 11 PHE QB 1 12 ILE QG 2.700 . 3.500 3.274 3.221 3.302 . 0 0 "[ . 1 . 2]" 1
344 1 11 PHE QB 1 12 ILE H 2.500 . 3.400 2.234 2.206 2.239 . 0 0 "[ . 1 . 2]" 1
345 1 11 PHE QB 1 12 ILE MD 3.000 . 4.000 1.841 1.812 1.855 0.188 12 0 "[ . 1 . 2]" 1
346 1 11 PHE QE 1 12 ILE HA 2.800 . 6.300 6.699 6.678 6.737 0.437 18 0 "[ . 1 . 2]" 1
347 1 11 PHE QE 1 12 ILE HB 2.800 . 7.300 7.694 7.674 7.722 0.422 12 0 "[ . 1 . 2]" 1
348 1 11 PHE QE 1 12 ILE MD 2.700 . 3.600 3.904 3.869 3.916 0.316 7 0 "[ . 1 . 2]" 1
349 1 11 PHE QE 1 12 ILE QG 2.800 . 5.300 5.722 5.675 5.739 0.439 2 0 "[ . 1 . 2]" 1
350 1 11 PHE QE 1 12 ILE MD 2.800 . 3.800 3.888 3.854 3.901 0.101 7 0 "[ . 1 . 2]" 1
351 1 11 PHE QE 1 12 ILE H 2.700 . 5.500 5.959 5.950 5.963 0.463 15 0 "[ . 1 . 2]" 1
352 1 11 PHE H 1 12 ILE MD 2.600 . 3.500 3.315 3.188 3.341 . 0 0 "[ . 1 . 2]" 1
353 1 11 PHE H 1 12 ILE H 2.400 . 3.200 2.290 2.103 2.314 . 0 0 "[ . 1 . 2]" 1
354 1 11 PHE HA 1 14 GLN QB 2.600 . 4.100 4.336 4.310 4.431 0.331 12 0 "[ . 1 . 2]" 1
355 1 11 PHE HA 1 14 GLN QE 2.900 . 3.900 2.299 2.202 3.850 . 0 0 "[ . 1 . 2]" 1
356 1 11 PHE HA 1 14 GLN QG 2.700 . 3.600 3.762 2.987 3.819 0.219 17 0 "[ . 1 . 2]" 1
357 1 11 PHE QE 1 15 ARG QD 3.800 2.500 4.600 4.954 4.875 5.186 0.586 12 1 "[ . 1 + . 2]" 1
358 1 12 ILE HA 1 12 ILE HB 2.400 . 3.200 2.961 2.952 2.965 . 0 0 "[ . 1 . 2]" 1
359 1 12 ILE HA 1 12 ILE MD 2.400 . 3.200 2.059 2.011 2.098 . 0 0 "[ . 1 . 2]" 1
360 1 12 ILE HA 1 12 ILE QG 2.400 . 3.200 3.124 3.114 3.133 . 0 0 "[ . 1 . 2]" 1
361 1 12 ILE HA 1 12 ILE MD 2.400 . 3.200 1.970 1.933 1.997 . 0 0 "[ . 1 . 2]" 1
362 1 12 ILE H 1 12 ILE HA 2.400 . 3.200 2.751 2.747 2.767 . 0 0 "[ . 1 . 2]" 1
363 1 12 ILE HB 1 12 ILE MD 2.400 . 3.200 3.170 3.151 3.209 0.009 12 0 "[ . 1 . 2]" 1
364 1 12 ILE HB 1 12 ILE QG 2.400 . 3.200 2.050 2.043 2.057 . 0 0 "[ . 1 . 2]" 1
365 1 12 ILE HB 1 12 ILE MD 2.400 . 3.200 2.126 2.116 2.139 . 0 0 "[ . 1 . 2]" 1
366 1 12 ILE H 1 12 ILE HB 2.400 . 3.200 2.548 2.523 2.599 . 0 0 "[ . 1 . 2]" 1
367 1 12 ILE H 1 12 ILE MD 2.500 . 3.400 2.330 2.292 2.380 . 0 0 "[ . 1 . 2]" 1
368 1 12 ILE H 1 12 ILE QG 2.500 . 3.200 2.500 2.435 2.530 . 0 0 "[ . 1 . 2]" 1
369 1 12 ILE H 1 12 ILE MD 2.500 . 3.400 2.312 2.276 2.359 . 0 0 "[ . 1 . 2]" 1
370 1 12 ILE HA 1 13 LEU HA 2.300 . 4.100 4.417 4.368 4.456 0.356 1 0 "[ . 1 . 2]" 1
371 1 12 ILE HA 1 13 LEU QD 2.900 . 3.800 4.162 4.147 4.187 0.387 4 0 "[ . 1 . 2]" 1
372 1 12 ILE HA 1 13 LEU HG 2.500 . 4.200 4.478 4.397 4.556 0.356 1 0 "[ . 1 . 2]" 1
373 1 12 ILE HA 1 13 LEU H 2.500 . 3.400 3.326 3.320 3.329 . 0 0 "[ . 1 . 2]" 1
374 1 12 ILE HB 1 13 LEU HA 2.600 . 3.500 3.953 3.888 3.986 0.486 2 0 "[ . 1 . 2]" 1
375 1 12 ILE HB 1 13 LEU QD 2.500 . 3.400 2.184 2.090 2.363 . 0 0 "[ . 1 . 2]" 1
376 1 12 ILE HB 1 13 LEU H 2.400 . 3.200 2.740 2.727 2.756 . 0 0 "[ . 1 . 2]" 1
377 1 12 ILE MD 1 13 LEU HA 2.700 . 5.200 5.686 5.659 5.718 0.518 1 2 "[+ . - 1 . 2]" 1
378 1 12 ILE MD 1 13 LEU HG 2.800 . 4.500 4.923 4.863 4.980 0.480 1 0 "[ . 1 . 2]" 1
379 1 12 ILE MD 1 13 LEU H 2.700 . 3.800 4.279 4.258 4.298 0.498 12 0 "[ . 1 . 2]" 1
380 1 12 ILE QG 1 13 LEU H 2.500 . 3.700 4.124 4.090 4.155 0.455 2 0 "[ . 1 . 2]" 1
381 1 12 ILE MD 1 13 LEU HA 2.500 . 3.400 3.009 2.995 3.041 . 0 0 "[ . 1 . 2]" 1
382 1 12 ILE MD 1 13 LEU QB 2.600 . 3.800 4.247 4.223 4.301 0.501 1 1 "[+ . 1 . 2]" 1
383 1 12 ILE MD 1 13 LEU HG 2.500 . 3.400 3.642 3.552 3.804 0.404 1 0 "[ . 1 . 2]" 1
384 1 12 ILE MD 1 13 LEU H 2.500 . 3.400 3.369 3.352 3.424 0.024 12 0 "[ . 1 . 2]" 1
385 1 12 ILE H 1 13 LEU HA 2.400 . 4.700 5.124 5.114 5.128 0.428 8 0 "[ . 1 . 2]" 1
386 1 12 ILE H 1 13 LEU H 2.400 . 3.200 2.652 2.638 2.677 . 0 0 "[ . 1 . 2]" 1
387 1 12 ILE HA 1 14 GLN QG 3.100 . 4.800 5.093 4.510 5.133 0.333 4 0 "[ . 1 . 2]" 1
388 1 12 ILE HA 1 15 ARG QD 2.700 . 3.600 1.973 1.800 1.997 . 12 0 "[ . 1 . 2]" 1
389 1 12 ILE MD 1 15 ARG QD 2.700 . 3.600 1.970 1.909 2.069 . 0 0 "[ . 1 . 2]" 1
390 1 12 ILE MD 1 15 ARG QB 2.500 . 3.400 3.016 2.975 3.039 . 0 0 "[ . 1 . 2]" 1
391 1 12 ILE MD 1 15 ARG QD 2.900 . 3.900 1.952 1.897 2.036 0.003 7 0 "[ . 1 . 2]" 1
392 1 12 ILE HA 1 16 LYS H 3.100 . 4.200 4.291 4.192 4.458 0.258 12 0 "[ . 1 . 2]" 1
393 1 12 ILE MD 1 16 LYS HA 3.200 2.100 4.800 5.026 4.861 5.253 0.453 3 0 "[ . 1 . 2]" 1
394 1 12 ILE MD 1 16 LYS QE 2.700 . 3.600 2.880 2.257 3.663 0.063 16 0 "[ . 1 . 2]" 1
395 1 12 ILE MD 1 16 LYS H 3.000 . 4.000 3.847 3.696 3.990 . 0 0 "[ . 1 . 2]" 1
396 1 13 LEU HA 1 13 LEU QB 2.400 . 3.200 2.281 2.265 2.302 . 0 0 "[ . 1 . 2]" 1
397 1 13 LEU HA 1 13 LEU QD 2.500 . 3.100 2.181 2.100 2.469 . 0 0 "[ . 1 . 2]" 1
398 1 13 LEU HA 1 13 LEU HG 2.400 . 3.200 3.070 3.024 3.118 . 0 0 "[ . 1 . 2]" 1
399 1 13 LEU H 1 13 LEU HA 2.400 . 3.200 2.784 2.770 2.791 . 0 0 "[ . 1 . 2]" 1
400 1 13 LEU QB 1 13 LEU QD 2.400 . 3.200 2.021 1.984 2.036 . 0 0 "[ . 1 . 2]" 1
401 1 13 LEU H 1 13 LEU QB 2.400 . 3.200 2.693 2.600 2.763 . 0 0 "[ . 1 . 2]" 1
402 1 13 LEU QB 1 13 LEU HG 2.400 . 3.200 2.394 2.387 2.412 . 0 0 "[ . 1 . 2]" 1
403 1 13 LEU H 1 13 LEU QD 2.500 . 3.400 2.606 2.475 2.678 . 0 0 "[ . 1 . 2]" 1
404 1 13 LEU H 1 13 LEU HG 2.400 . 3.200 1.466 1.418 1.545 0.182 1 0 "[ . 1 . 2]" 1
405 1 13 LEU HA 1 14 GLN QG 2.800 . 4.200 4.660 4.627 4.885 0.685 12 1 "[ . 1 + . 2]" 1
406 1 13 LEU HA 1 14 GLN H 2.400 . 3.200 3.338 3.306 3.372 0.172 4 0 "[ . 1 . 2]" 1
407 1 13 LEU QB 1 14 GLN QG 2.500 . 3.400 3.314 3.183 3.935 0.535 12 1 "[ . 1 + . 2]" 1
408 1 13 LEU QB 1 14 GLN H 2.400 . 3.200 3.172 3.112 3.195 . 0 0 "[ . 1 . 2]" 1
409 1 13 LEU QD 1 14 GLN HA 3.400 2.200 4.900 5.351 5.299 5.373 0.473 12 0 "[ . 1 . 2]" 1
410 1 13 LEU QD 1 14 GLN QE 3.100 2.100 4.900 5.212 2.452 5.401 0.501 17 1 "[ . 1 . + 2]" 1
411 1 13 LEU QD 1 14 GLN QG 2.500 2.100 3.600 4.066 3.888 4.453 0.853 12 2 "[ . 1 + . - 2]" 1
412 1 13 LEU QD 1 14 GLN H 2.600 . 3.600 4.012 3.963 4.052 0.452 12 0 "[ . 1 . 2]" 1
413 1 13 LEU H 1 14 GLN HA 2.600 . 4.700 5.091 5.073 5.107 0.407 7 0 "[ . 1 . 2]" 1
414 1 13 LEU QD 1 15 ARG QD . 3.200 4.800 5.283 5.145 5.352 0.552 7 4 "[* -* + 1 . 2]" 1
415 1 13 LEU HG 1 15 ARG QG 2.500 . 5.700 6.050 5.982 6.074 0.374 3 0 "[ . 1 . 2]" 1
416 1 13 LEU HA 1 16 LYS QE 2.900 . 3.900 3.845 2.831 4.383 0.483 11 0 "[ . 1 . 2]" 1
417 1 13 LEU HA 1 16 LYS H 2.800 . 3.800 3.319 3.091 3.463 . 0 0 "[ . 1 . 2]" 1
418 1 13 LEU QD 1 16 LYS QE 3.000 . 3.800 3.423 2.413 3.933 0.133 4 0 "[ . 1 . 2]" 1
419 1 13 LEU QD 1 16 LYS H 3.200 2.100 4.300 4.741 4.619 4.966 0.666 7 4 "[* *- + 1 . 2]" 1
420 1 14 GLN HA 1 14 GLN QB 2.400 . 3.200 2.259 2.252 2.286 . 0 0 "[ . 1 . 2]" 1
421 1 14 GLN HA 1 14 GLN QE 3.000 . 4.000 4.461 3.803 4.516 0.516 7 7 "[** * + *1 * .- 2]" 1
422 1 14 GLN HA 1 14 GLN QG 2.600 . 3.400 2.863 2.809 3.431 0.031 12 0 "[ . 1 . 2]" 1
423 1 14 GLN H 1 14 GLN HA 2.300 . 3.100 2.891 2.884 2.908 . 0 0 "[ . 1 . 2]" 1
424 1 14 GLN QB 1 14 GLN QE 3.000 . 3.600 2.125 2.042 3.506 . 0 0 "[ . 1 . 2]" 1
425 1 14 GLN QB 1 14 GLN QG 3.000 . 3.200 2.152 2.028 2.160 . 0 0 "[ . 1 . 2]" 1
426 1 14 GLN H 1 14 GLN QB 2.400 . 3.200 2.770 2.746 2.878 . 0 0 "[ . 1 . 2]" 1
427 1 14 GLN QE 1 14 GLN QG 2.700 . 3.600 2.359 1.719 2.403 0.081 12 0 "[ . 1 . 2]" 1
428 1 14 GLN H 1 14 GLN QG 2.500 . 3.400 1.848 1.821 1.860 . 0 0 "[ . 1 . 2]" 1
429 1 14 GLN QE 1 15 ARG QB 2.700 . 4.600 5.081 5.040 5.245 0.645 12 2 "[ - . 1 + . 2]" 1
430 1 14 GLN QE 1 15 ARG QD 2.700 . 4.000 4.349 4.285 5.048 1.048 12 1 "[ . 1 + . 2]" 1
431 1 14 GLN QE 1 15 ARG QG 2.800 . 3.800 3.303 3.226 4.439 0.639 12 1 "[ . 1 + . 2]" 1
432 1 14 GLN HA 1 16 LYS H 2.900 . 3.900 3.990 3.771 4.256 0.356 3 0 "[ . 1 . 2]" 1
433 1 14 GLN HA 1 17 LYS H 2.600 . 6.100 6.409 6.238 6.665 0.565 12 1 "[ . 1 + . 2]" 1
434 1 15 ARG HA 1 15 ARG QB 2.300 . 3.100 2.387 2.376 2.405 . 0 0 "[ . 1 . 2]" 1
435 1 15 ARG HA 1 15 ARG QD 2.600 . 3.800 4.290 4.265 4.309 0.509 15 6 "[ ** * 1 + -* 2]" 1
436 1 15 ARG HA 1 15 ARG HE 3.100 . 4.200 4.354 4.333 4.370 0.170 17 0 "[ . 1 . 2]" 1
437 1 15 ARG HA 1 15 ARG QG 2.400 . 3.200 2.528 2.484 2.552 . 0 0 "[ . 1 . 2]" 1
438 1 15 ARG H 1 15 ARG HA 2.400 . 3.200 2.856 2.827 2.870 . 0 0 "[ . 1 . 2]" 1
439 1 15 ARG QB 1 15 ARG QD 2.600 . 3.500 2.207 2.194 2.220 . 0 0 "[ . 1 . 2]" 1
440 1 15 ARG H 1 15 ARG QB 2.400 . 3.200 2.413 2.292 2.446 . 0 0 "[ . 1 . 2]" 1
441 1 15 ARG H 1 15 ARG QD 2.700 . 3.400 3.614 3.559 3.633 0.233 3 0 "[ . 1 . 2]" 1
442 1 15 ARG HE 1 15 ARG QG 3.000 . 4.000 2.370 2.352 2.379 . 0 0 "[ . 1 . 2]" 1
443 1 15 ARG H 1 15 ARG QG 2.400 . 3.200 2.217 2.186 2.248 . 0 0 "[ . 1 . 2]" 1
444 1 15 ARG HA 1 16 LYS QD 2.300 . 6.100 6.525 6.135 6.746 0.646 20 10 "[** *. * ** * .* -+]" 1
445 1 15 ARG HA 1 16 LYS H 2.400 . 3.200 3.455 3.399 3.510 0.310 3 0 "[ . 1 . 2]" 1
446 1 15 ARG QB 1 16 LYS HA 2.800 . 3.800 3.943 3.910 3.971 0.171 2 0 "[ . 1 . 2]" 1
447 1 15 ARG QB 1 16 LYS H 2.600 . 3.500 2.708 2.554 2.828 . 0 0 "[ . 1 . 2]" 1
448 1 15 ARG QD 1 16 LYS H 3.000 2.300 4.200 4.670 4.589 4.739 0.539 2 3 "[ + *. 1- . 2]" 1
449 1 15 ARG QG 1 16 LYS H 2.700 . 3.600 3.962 3.907 4.012 0.412 7 0 "[ . 1 . 2]" 1
450 1 15 ARG H 1 16 LYS HA 3.200 2.100 4.600 4.871 4.785 4.971 0.371 3 0 "[ . 1 . 2]" 1
451 1 15 ARG H 1 16 LYS H 2.500 . 3.400 2.231 2.123 2.380 . 0 0 "[ . 1 . 2]" 1
452 1 15 ARG HA 1 17 LYS QD 2.300 . 3.100 3.437 3.211 3.636 0.536 13 3 "[ . * +-. 2]" 1
453 1 15 ARG HA 1 17 LYS H 2.800 . 4.900 5.176 5.051 5.329 0.429 17 0 "[ . 1 . 2]" 1
454 1 16 LYS HA 1 16 LYS QB 2.400 . 3.200 2.426 2.162 2.581 . 0 0 "[ . 1 . 2]" 1
455 1 16 LYS HA 1 16 LYS QG 2.500 . 3.400 2.534 2.085 3.374 . 0 0 "[ . 1 . 2]" 1
456 1 16 LYS H 1 16 LYS HA 2.500 . 3.400 2.856 2.823 2.899 . 0 0 "[ . 1 . 2]" 1
457 1 16 LYS QB 1 16 LYS QE 2.300 . 3.100 2.990 2.445 3.573 0.473 13 0 "[ . 1 . 2]" 1
458 1 16 LYS QB 1 16 LYS QG 2.300 . 3.100 2.075 2.061 2.107 . 0 0 "[ . 1 . 2]" 1
459 1 16 LYS H 1 16 LYS QB 2.500 . 3.400 2.186 1.993 2.741 . 0 0 "[ . 1 . 2]" 1
460 1 16 LYS H 1 16 LYS QD 2.500 . 3.400 3.746 3.624 3.962 0.562 8 5 "[ ** + 1 - * 2]" 1
461 1 16 LYS QE 1 16 LYS QG 2.500 . 3.400 2.260 2.129 2.465 . 0 0 "[ . 1 . 2]" 1
462 1 16 LYS H 1 16 LYS QE 3.300 2.100 4.500 4.579 4.432 4.715 0.215 1 0 "[ . 1 . 2]" 1
463 1 16 LYS H 1 16 LYS QG 2.500 . 3.600 3.662 2.348 4.062 0.462 1 0 "[ . 1 . 2]" 1
464 1 16 LYS HA 1 17 LYS QD 2.500 . 3.400 3.579 3.059 3.798 0.398 19 0 "[ . 1 . 2]" 1
465 1 16 LYS HA 1 17 LYS QG 2.900 . 3.900 4.082 3.870 4.235 0.335 2 0 "[ . 1 . 2]" 1
466 1 16 LYS HA 1 17 LYS H 2.400 . 3.200 2.082 2.001 2.134 . 0 0 "[ . 1 . 2]" 1
467 1 16 LYS QB 1 17 LYS QE 2.300 . 5.400 5.785 5.523 6.112 0.712 11 1 "[ . 1+ . 2]" 1
468 1 16 LYS QB 1 17 LYS H 2.600 . 3.500 3.751 3.329 3.926 0.426 15 0 "[ . 1 . 2]" 1
469 1 16 LYS QG 1 17 LYS HA 2.700 . 4.000 4.401 4.072 4.827 0.827 4 7 "[ * +. 1** . * *-]" 1
470 1 16 LYS QG 1 17 LYS H 2.600 . 3.500 3.518 3.197 4.150 0.650 3 3 "[ + . 1 -*. 2]" 1
471 1 16 LYS H 1 17 LYS H 2.600 . 3.900 4.238 4.195 4.305 0.405 20 0 "[ . 1 . 2]" 1
472 1 17 LYS HA 1 17 LYS QB 2.500 . 3.400 2.272 2.214 2.339 . 0 0 "[ . 1 . 2]" 1
473 1 17 LYS HA 1 17 LYS QG 2.500 . 3.400 3.083 2.666 3.514 0.114 3 0 "[ . 1 . 2]" 1
474 1 17 LYS H 1 17 LYS HA 2.500 . 3.400 2.921 2.854 2.947 . 0 0 "[ . 1 . 2]" 1
475 1 17 LYS H 1 17 LYS QB 2.500 . 3.200 3.047 2.755 3.380 0.180 11 0 "[ . 1 . 2]" 1
476 1 17 LYS QD 1 17 LYS QE 2.200 . 3.000 2.104 2.062 2.143 . 0 0 "[ . 1 . 2]" 1
477 1 17 LYS H 1 17 LYS QD 2.900 . 3.900 2.638 2.370 3.067 . 0 0 "[ . 1 . 2]" 1
478 1 17 LYS H 1 17 LYS QE 3.200 2.100 4.300 4.016 3.218 4.405 0.105 4 0 "[ . 1 . 2]" 1
479 1 17 LYS H 1 17 LYS QG 2.600 . 3.500 2.739 2.142 3.172 . 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 10
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 453.399
_Distance_constraint_stats_list.Viol_max 0.685
_Distance_constraint_stats_list.Viol_rms 0.1982
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1133
_Distance_constraint_stats_list.Viol_average_violations_only 0.2834
_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 5 SER 15.700 0.685 4 20 [***+*******-********]
1 6 LYS 1.753 0.177 12 0 "[ . 1 . 2]"
1 7 PHE 5.217 0.273 11 0 "[ . 1 . 2]"
1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 15.700 0.685 4 20 [***+*******-********]
1 10 ASP 1.753 0.177 12 0 "[ . 1 . 2]"
1 11 PHE 5.217 0.273 11 0 "[ . 1 . 2]"
1 12 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 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 5 SER O 1 9 ARG H 1.900 . 2.500 3.145 3.043 3.185 0.685 4 20 [***+*******-********] 2
2 1 5 SER O 1 9 ARG N 2.900 2.400 3.600 3.740 3.666 3.780 0.180 4 0 "[ . 1 . 2]" 2
3 1 6 LYS O 1 10 ASP H 1.900 . 2.500 2.588 2.502 2.677 0.177 12 0 "[ . 1 . 2]" 2
4 1 6 LYS O 1 10 ASP N 2.900 2.400 3.600 2.990 2.898 3.063 . 0 0 "[ . 1 . 2]" 2
5 1 7 PHE O 1 11 PHE H 1.900 . 2.500 2.761 2.682 2.773 0.273 11 0 "[ . 1 . 2]" 2
6 1 7 PHE O 1 11 PHE N 2.900 2.400 3.600 3.441 3.339 3.457 . 0 0 "[ . 1 . 2]" 2
7 1 8 PHE O 1 12 ILE H 1.900 . 2.500 2.128 2.109 2.229 . 0 0 "[ . 1 . 2]" 2
8 1 8 PHE O 1 12 ILE N 2.900 2.400 3.600 2.940 2.924 3.035 . 0 0 "[ . 1 . 2]" 2
9 1 9 ARG O 1 13 LEU H 1.900 . 2.500 2.142 2.127 2.163 . 0 0 "[ . 1 . 2]" 2
10 1 9 ARG O 1 13 LEU N 2.900 2.400 3.600 3.060 3.034 3.072 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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