NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630527 |
6cor   |
30430 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cor
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 385
_Distance_constraint_stats_list.Viol_count 2233
_Distance_constraint_stats_list.Viol_total 15816.275
_Distance_constraint_stats_list.Viol_max 1.473
_Distance_constraint_stats_list.Viol_rms 0.2080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1027
_Distance_constraint_stats_list.Viol_average_violations_only 0.3541
_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 37.479 0.754 11 20 [**********+**-******]
1 3 ARG 78.022 1.031 2 20 [*+***********-******]
1 4 LEU 101.161 0.956 10 20 [*********+***-******]
1 5 SER 40.995 0.573 14 6 "[ . - * +. * **]"
1 6 LYS 68.656 0.778 20 20 [*************-*****+]
1 7 PHE 85.675 0.777 14 20 [************-+******]
1 8 PHE 262.844 0.777 14 20 [*************+***-**]
1 9 ARG 123.703 1.031 2 20 [*+***-**************]
1 10 ASP 83.993 0.905 14 20 [******-******+******]
1 11 ALA 139.994 0.716 2 20 [*+***********-******]
1 12 ILE 117.662 0.731 6 20 [*****+***********-**]
1 13 LEU 142.460 0.949 15 20 [**************+*****]
1 14 GLN 97.524 0.795 18 20 [***************-*+**]
1 15 ARG 115.427 1.473 14 20 [*************+*-****]
1 16 LYS 24.129 0.785 14 20 [*************+-*****]
1 17 LYS 24.463 1.473 14 20 [***********-*+******]
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 2.800 2.400 3.800 2.428 2.387 2.459 0.013 9 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 3.500 2.300 4.500 2.488 2.426 2.517 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET QB 1 2 MET QG 2.800 2.300 3.800 2.149 2.146 2.154 0.154 2 0 "[ . 1 . 2]" 1
4 1 2 MET HA 1 3 ARG QB 3.400 2.300 4.600 4.528 4.413 4.580 . 0 0 "[ . 1 . 2]" 1
5 1 2 MET HA 1 3 ARG QG 3.800 2.500 5.100 3.694 3.640 4.058 . 0 0 "[ . 1 . 2]" 1
6 1 2 MET HA 1 3 ARG H 3.100 . 4.200 2.274 2.147 2.326 . 0 0 "[ . 1 . 2]" 1
7 1 2 MET QB 1 3 ARG HA 3.600 2.300 4.900 4.356 4.333 4.435 . 0 0 "[ . 1 . 2]" 1
8 1 2 MET QB 1 3 ARG QG 3.400 2.200 4.600 4.823 4.763 5.159 0.559 14 1 "[ . 1 +. 2]" 1
9 1 2 MET QB 1 3 ARG H 3.300 2.800 4.500 2.852 2.745 3.546 0.055 8 0 "[ . 1 . 2]" 1
10 1 2 MET HA 1 4 LEU H 4.000 2.600 5.400 3.803 3.473 3.911 . 0 0 "[ . 1 . 2]" 1
11 1 2 MET QB 1 4 LEU QD 3.600 2.300 4.600 3.092 2.924 4.650 0.050 14 0 "[ . 1 . 2]" 1
12 1 2 MET QB 1 4 LEU HG 3.500 2.300 4.700 4.916 4.510 5.079 0.379 8 0 "[ . 1 . 2]" 1
13 1 2 MET QB 1 4 LEU H 3.600 2.500 4.900 2.438 2.379 3.163 0.121 20 0 "[ . 1 . 2]" 1
14 1 2 MET QB 1 5 SER HA 3.300 2.400 4.500 4.338 4.258 4.415 . 0 0 "[ . 1 . 2]" 1
15 1 2 MET QB 1 5 SER QB 3.200 2.700 4.300 2.514 2.435 2.647 0.265 14 0 "[ . 1 . 2]" 1
16 1 2 MET QB 1 5 SER H 3.500 2.700 4.700 2.412 2.369 2.561 0.331 4 0 "[ . 1 . 2]" 1
17 1 2 MET QB 1 6 LYS HA 3.300 2.100 5.300 5.987 5.799 6.054 0.754 11 19 "[**********+-* ******]" 1
18 1 3 ARG HA 1 3 ARG QB 2.600 . 3.500 2.422 2.390 2.463 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG HA 1 3 ARG QD 3.300 2.200 4.500 2.269 2.225 2.301 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG HA 1 3 ARG QG 2.800 . 3.800 3.015 2.787 3.117 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG QB 1 3 ARG QD 3.100 . 3.400 2.380 2.301 2.434 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG H 1 3 ARG QB 3.000 2.300 4.000 2.474 2.371 2.541 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG H 1 3 ARG QG 3.500 2.300 4.700 2.455 2.348 2.625 . 0 0 "[ . 1 . 2]" 1
24 1 3 ARG HA 1 4 LEU QB 3.200 2.100 5.100 5.321 5.299 5.463 0.363 14 0 "[ . 1 . 2]" 1
25 1 3 ARG HA 1 4 LEU QD 4.000 2.700 5.400 4.411 4.318 4.456 . 0 0 "[ . 1 . 2]" 1
26 1 3 ARG HA 1 4 LEU HG 3.500 2.300 4.700 5.310 5.203 5.342 0.642 2 20 [*+***********-******] 1
27 1 3 ARG HA 1 4 LEU H 2.900 . 3.900 3.365 3.341 3.390 . 0 0 "[ . 1 . 2]" 1
28 1 3 ARG QB 1 4 LEU H 3.000 2.300 4.000 3.254 3.195 3.306 . 0 0 "[ . 1 . 2]" 1
29 1 3 ARG QD 1 4 LEU QD 2.700 . 4.200 5.115 4.862 5.156 0.956 10 20 [*********+***-******] 1
30 1 3 ARG QG 1 4 LEU QD 2.800 . 3.800 4.015 3.976 4.182 0.382 14 0 "[ . 1 . 2]" 1
31 1 3 ARG H 1 4 LEU QB 3.700 2.400 5.000 4.362 4.313 4.703 . 0 0 "[ . 1 . 2]" 1
32 1 3 ARG H 1 4 LEU H 3.700 2.400 5.000 2.379 2.350 2.424 0.050 20 0 "[ . 1 . 2]" 1
33 1 3 ARG HA 1 5 SER H 3.500 2.300 4.700 4.012 3.913 4.095 . 0 0 "[ . 1 . 2]" 1
34 1 3 ARG HA 1 6 LYS HA 3.600 2.300 4.900 4.832 4.800 4.908 0.008 14 0 "[ . 1 . 2]" 1
35 1 3 ARG HA 1 6 LYS H 3.800 2.500 5.100 2.967 2.908 3.010 . 0 0 "[ . 1 . 2]" 1
36 1 3 ARG QD 1 6 LYS HA 3.400 2.200 5.100 5.816 5.760 5.878 0.778 20 20 [*************-*****+] 1
37 1 3 ARG HA 1 7 PHE H 3.900 2.500 5.300 4.112 4.060 4.171 . 0 0 "[ . 1 . 2]" 1
38 1 3 ARG HA 1 9 ARG QD 3.300 2.100 5.400 6.361 6.215 6.431 1.031 2 20 [*+***********-******] 1
39 1 4 LEU HA 1 4 LEU QB 2.500 . 3.400 2.385 2.275 2.402 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU HA 1 4 LEU QD 2.900 . 3.500 2.937 2.308 2.990 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU HA 1 4 LEU HG 2.900 . 3.900 2.295 2.159 3.418 . 0 0 "[ . 1 . 2]" 1
42 1 4 LEU H 1 4 LEU HA 3.000 . 4.100 2.904 2.899 2.919 . 0 0 "[ . 1 . 2]" 1
43 1 4 LEU QB 1 4 LEU QD 2.800 . 3.600 1.919 1.909 2.015 0.091 3 0 "[ . 1 . 2]" 1
44 1 4 LEU H 1 4 LEU QB 2.900 . 3.900 2.350 2.307 2.622 . 0 0 "[ . 1 . 2]" 1
45 1 4 LEU H 1 4 LEU QD 3.300 2.200 4.500 2.214 2.137 2.839 0.063 9 0 "[ . 1 . 2]" 1
46 1 4 LEU H 1 4 LEU HG 3.000 . 4.000 3.035 2.194 3.154 . 0 0 "[ . 1 . 2]" 1
47 1 4 LEU HA 1 5 SER H 3.100 . 4.200 3.526 3.505 3.546 . 0 0 "[ . 1 . 2]" 1
48 1 4 LEU QB 1 5 SER H 3.000 . 4.100 2.816 2.775 2.916 . 0 0 "[ . 1 . 2]" 1
49 1 4 LEU QB 1 5 SER HA 4.100 2.700 5.500 3.972 3.924 4.009 . 0 0 "[ . 1 . 2]" 1
50 1 4 LEU QD 1 5 SER HA 3.700 2.400 5.000 5.241 5.215 5.285 0.285 14 0 "[ . 1 . 2]" 1
51 1 4 LEU QD 1 5 SER QB 3.900 2.800 5.100 5.288 5.059 5.523 0.423 14 0 "[ . 1 . 2]" 1
52 1 4 LEU QD 1 5 SER H 3.600 2.300 4.900 3.811 3.760 4.098 . 0 0 "[ . 1 . 2]" 1
53 1 4 LEU HG 1 5 SER H 3.500 2.300 4.700 4.647 3.960 4.705 0.005 20 0 "[ . 1 . 2]" 1
54 1 4 LEU H 1 5 SER HA 3.800 2.500 5.100 4.791 4.729 4.809 . 0 0 "[ . 1 . 2]" 1
55 1 4 LEU H 1 5 SER QB 3.900 2.500 5.100 4.408 4.299 4.533 . 0 0 "[ . 1 . 2]" 1
56 1 4 LEU H 1 5 SER H 3.200 2.100 4.300 2.177 2.127 2.208 . 0 0 "[ . 1 . 2]" 1
57 1 4 LEU H 1 6 LYS H 3.800 2.500 5.100 3.403 3.350 3.546 . 0 0 "[ . 1 . 2]" 1
58 1 4 LEU HA 1 7 PHE QB 3.000 . 4.000 2.094 2.041 2.157 . 0 0 "[ . 1 . 2]" 1
59 1 4 LEU HA 1 7 PHE QD 3.300 2.100 4.500 3.066 3.000 3.169 . 0 0 "[ . 1 . 2]" 1
60 1 4 LEU HA 1 7 PHE QE 4.100 2.700 5.500 5.245 5.180 5.335 . 0 0 "[ . 1 . 2]" 1
61 1 4 LEU HA 1 7 PHE H 3.100 . 4.200 2.840 2.769 2.920 . 0 0 "[ . 1 . 2]" 1
62 1 4 LEU QB 1 7 PHE QD 3.000 2.500 4.400 4.855 4.768 4.906 0.506 2 1 "[ + . 1 . 2]" 1
63 1 4 LEU QD 1 7 PHE QB 3.900 2.500 4.300 3.869 3.285 3.963 . 0 0 "[ . 1 . 2]" 1
64 1 4 LEU QD 1 7 PHE QD 3.600 2.300 4.700 4.126 3.170 4.263 . 0 0 "[ . 1 . 2]" 1
65 1 4 LEU QD 1 7 PHE H 4.000 2.600 5.000 4.892 4.364 4.981 . 0 0 "[ . 1 . 2]" 1
66 1 4 LEU QD 1 7 PHE HA 4.500 2.900 6.300 6.249 5.613 6.361 0.061 19 0 "[ . 1 . 2]" 1
67 1 4 LEU HA 1 8 PHE QB 3.800 2.500 5.200 5.858 5.829 5.920 0.720 19 20 [***********-******+*] 1
68 1 4 LEU HA 1 8 PHE QE 3.900 2.500 5.300 4.242 4.211 4.274 . 0 0 "[ . 1 . 2]" 1
69 1 4 LEU HA 1 8 PHE H 3.300 2.100 4.500 3.801 3.752 3.893 . 0 0 "[ . 1 . 2]" 1
70 1 4 LEU HA 1 8 PHE HZ 4.000 2.600 6.300 4.854 4.819 5.029 . 0 0 "[ . 1 . 2]" 1
71 1 4 LEU QB 1 8 PHE QE 3.700 2.400 4.700 2.698 2.442 2.810 . 0 0 "[ . 1 . 2]" 1
72 1 4 LEU QB 1 8 PHE HZ 3.800 2.500 5.000 2.670 2.643 2.801 . 0 0 "[ . 1 . 2]" 1
73 1 4 LEU QD 1 8 PHE QB 3.700 2.400 5.300 5.964 5.932 5.995 0.695 14 20 [**-**********+******] 1
74 1 4 LEU QD 1 8 PHE QD 3.700 2.400 4.700 4.515 4.448 4.655 . 0 0 "[ . 1 . 2]" 1
75 1 4 LEU QD 1 8 PHE QE 3.600 2.300 4.700 3.140 3.090 3.463 . 0 0 "[ . 1 . 2]" 1
76 1 4 LEU QD 1 8 PHE H 4.200 2.700 5.100 5.247 5.102 5.328 0.228 19 0 "[ . 1 . 2]" 1
77 1 4 LEU QD 1 8 PHE HZ 3.400 2.200 4.600 3.746 3.705 3.881 . 0 0 "[ . 1 . 2]" 1
78 1 4 LEU HG 1 8 PHE QE 3.600 2.300 4.900 4.961 4.924 5.237 0.337 14 0 "[ . 1 . 2]" 1
79 1 4 LEU HG 1 8 PHE HZ 3.900 2.500 5.300 5.515 5.349 5.561 0.261 8 0 "[ . 1 . 2]" 1
80 1 5 SER H 1 5 SER HA 2.900 . 3.900 2.828 2.794 2.842 . 0 0 "[ . 1 . 2]" 1
81 1 5 SER H 1 5 SER QB 3.000 . 3.900 2.552 2.498 2.643 . 0 0 "[ . 1 . 2]" 1
82 1 5 SER HA 1 6 LYS H 3.100 . 4.200 3.510 3.471 3.588 . 0 0 "[ . 1 . 2]" 1
83 1 5 SER H 1 6 LYS QB 2.900 . 3.900 4.084 4.055 4.132 0.232 10 0 "[ . 1 . 2]" 1
84 1 5 SER H 1 6 LYS H 3.100 . 4.200 2.394 2.354 2.454 . 0 0 "[ . 1 . 2]" 1
85 1 5 SER HA 1 7 PHE H 3.100 . 4.200 4.212 4.174 4.249 0.049 14 0 "[ . 1 . 2]" 1
86 1 5 SER H 1 7 PHE H 3.900 2.500 5.300 3.910 3.868 3.955 . 0 0 "[ . 1 . 2]" 1
87 1 5 SER QB 1 8 PHE QB 3.700 2.400 4.800 5.250 5.149 5.373 0.573 14 5 "[ . - * +. * *2]" 1
88 1 5 SER QB 1 8 PHE QE 3.900 3.000 5.300 3.821 3.252 3.899 . 0 0 "[ . 1 . 2]" 1
89 1 5 SER H 1 8 PHE QB 4.000 2.600 5.700 6.174 6.127 6.261 0.561 19 6 "[ . * * *. * +-]" 1
90 1 5 SER HA 1 9 ARG QB 3.300 2.100 4.500 4.137 3.884 4.624 0.124 14 0 "[ . 1 . 2]" 1
91 1 6 LYS HA 1 6 LYS QD 3.000 . 4.000 3.844 3.738 3.871 . 0 0 "[ . 1 . 2]" 1
92 1 6 LYS HA 1 6 LYS QE 4.000 2.600 5.400 4.729 4.532 4.789 . 0 0 "[ . 1 . 2]" 1
93 1 6 LYS HA 1 6 LYS QG 2.700 . 3.600 2.543 2.428 2.582 . 0 0 "[ . 1 . 2]" 1
94 1 6 LYS H 1 6 LYS HA 2.800 . 3.800 2.817 2.753 2.839 . 0 0 "[ . 1 . 2]" 1
95 1 6 LYS H 1 6 LYS QB 2.800 . 3.800 2.207 2.142 2.242 . 0 0 "[ . 1 . 2]" 1
96 1 6 LYS H 1 6 LYS QD 2.600 . 3.500 4.135 4.090 4.215 0.715 8 20 [*******+****-*******] 1
97 1 6 LYS H 1 6 LYS QG 3.000 . 4.100 4.059 3.988 4.087 . 0 0 "[ . 1 . 2]" 1
98 1 6 LYS HA 1 7 PHE HA 3.600 2.300 4.900 4.890 4.856 4.901 0.001 15 0 "[ . 1 . 2]" 1
99 1 6 LYS HA 1 7 PHE H 3.100 . 4.200 3.557 3.544 3.575 . 0 0 "[ . 1 . 2]" 1
100 1 6 LYS QB 1 7 PHE H 2.900 . 3.900 2.808 2.751 2.844 . 0 0 "[ . 1 . 2]" 1
101 1 6 LYS QD 1 7 PHE H 2.500 . 3.400 3.566 3.481 3.621 0.221 8 0 "[ . 1 . 2]" 1
102 1 6 LYS QG 1 7 PHE HA 3.400 2.200 4.600 4.637 4.567 4.755 0.155 8 0 "[ . 1 . 2]" 1
103 1 6 LYS QG 1 7 PHE H 3.200 2.100 4.300 4.330 4.290 4.377 0.077 8 0 "[ . 1 . 2]" 1
104 1 6 LYS H 1 7 PHE HA 3.800 2.500 5.100 4.927 4.835 5.159 0.059 10 0 "[ . 1 . 2]" 1
105 1 6 LYS H 1 7 PHE QB 3.900 2.500 4.900 4.043 3.934 4.318 . 0 0 "[ . 1 . 2]" 1
106 1 6 LYS H 1 7 PHE H 3.000 . 4.100 2.310 2.198 2.587 . 0 0 "[ . 1 . 2]" 1
107 1 6 LYS HA 1 8 PHE QB 3.100 . 6.200 6.028 5.928 6.238 0.038 17 0 "[ . 1 . 2]" 1
108 1 6 LYS HA 1 8 PHE QE 3.600 2.300 6.200 6.774 6.736 6.799 0.599 9 20 [********+****-******] 1
109 1 6 LYS HA 1 8 PHE H 3.500 2.300 4.700 4.889 4.827 4.914 0.214 13 0 "[ . 1 . 2]" 1
110 1 6 LYS HA 1 9 ARG QB 2.800 . 3.800 2.488 2.390 2.666 . 0 0 "[ . 1 . 2]" 1
111 1 6 LYS HA 1 9 ARG QD 3.500 2.300 4.700 2.324 2.216 2.444 0.084 19 0 "[ . 1 . 2]" 1
112 1 6 LYS HA 1 9 ARG QG 3.000 . 4.000 4.008 3.925 4.068 0.068 17 0 "[ . 1 . 2]" 1
113 1 6 LYS HA 1 9 ARG H 3.200 2.100 4.300 3.677 3.622 3.752 . 0 0 "[ . 1 . 2]" 1
114 1 6 LYS QG 1 9 ARG QB 3.300 2.100 4.500 3.810 3.675 4.088 . 0 0 "[ . 1 . 2]" 1
115 1 6 LYS HA 1 10 ASP H 3.400 2.200 4.600 4.751 4.707 4.808 0.208 8 0 "[ . 1 . 2]" 1
116 1 7 PHE HA 1 7 PHE QD 2.800 . 3.800 2.899 2.881 2.918 . 0 0 "[ . 1 . 2]" 1
117 1 7 PHE HA 1 7 PHE QE 3.500 2.300 4.700 4.390 4.362 4.416 . 0 0 "[ . 1 . 2]" 1
118 1 7 PHE H 1 7 PHE HA 2.900 . 3.900 2.794 2.785 2.800 . 0 0 "[ . 1 . 2]" 1
119 1 7 PHE QB 1 7 PHE QD 2.800 . 3.800 2.107 2.095 2.110 . 0 0 "[ . 1 . 2]" 1
120 1 7 PHE QB 1 7 PHE QE 3.800 2.500 4.900 3.851 3.841 3.856 . 0 0 "[ . 1 . 2]" 1
121 1 7 PHE H 1 7 PHE QB 2.900 . 3.900 2.115 2.102 2.124 . 0 0 "[ . 1 . 2]" 1
122 1 7 PHE H 1 7 PHE QD 3.200 2.100 4.300 3.485 3.432 3.504 . 0 0 "[ . 1 . 2]" 1
123 1 7 PHE H 1 7 PHE QE 4.500 2.900 6.100 5.539 5.499 5.559 . 0 0 "[ . 1 . 2]" 1
124 1 7 PHE HA 1 8 PHE QB 3.500 2.300 5.000 5.582 5.569 5.596 0.596 19 20 [*****************-+*] 1
125 1 7 PHE HA 1 8 PHE QE 4.200 2.700 6.700 6.770 6.732 6.817 0.117 14 0 "[ . 1 . 2]" 1
126 1 7 PHE QB 1 8 PHE HA 3.500 2.300 3.900 3.336 3.303 3.363 . 0 0 "[ . 1 . 2]" 1
127 1 7 PHE QB 1 8 PHE QE 3.800 2.500 5.000 4.129 4.061 4.250 . 0 0 "[ . 1 . 2]" 1
128 1 7 PHE QB 1 8 PHE H 3.000 . 4.000 2.346 2.310 2.476 . 0 0 "[ . 1 . 2]" 1
129 1 7 PHE QD 1 8 PHE HA 3.200 2.100 4.300 4.270 4.252 4.290 . 0 0 "[ . 1 . 2]" 1
130 1 7 PHE QD 1 8 PHE QB 3.300 2.100 5.000 5.563 5.518 5.593 0.593 4 20 [***+*****-**********] 1
131 1 7 PHE QD 1 8 PHE H 3.300 2.100 4.500 4.263 4.229 4.354 . 0 0 "[ . 1 . 2]" 1
132 1 7 PHE QE 1 8 PHE HA 3.700 2.400 5.800 6.390 6.373 6.410 0.610 4 20 [***+***************-] 1
133 1 7 PHE QE 1 8 PHE H 3.100 . 5.600 6.282 6.245 6.377 0.777 14 20 [*************+***-**] 1
134 1 7 PHE H 1 8 PHE QB 3.100 . 4.800 5.185 5.144 5.278 0.478 17 0 "[ . 1 . 2]" 1
135 1 7 PHE H 1 8 PHE QE 4.200 2.700 5.700 5.410 5.372 5.433 . 0 0 "[ . 1 . 2]" 1
136 1 7 PHE H 1 8 PHE H 3.000 . 4.100 2.734 2.700 2.748 . 0 0 "[ . 1 . 2]" 1
137 1 7 PHE HA 1 9 ARG H 4.000 2.600 5.400 4.113 4.006 4.209 . 0 0 "[ . 1 . 2]" 1
138 1 7 PHE QB 1 9 ARG H 3.800 2.500 5.100 4.182 4.129 4.278 . 0 0 "[ . 1 . 2]" 1
139 1 7 PHE H 1 9 ARG H 3.800 2.500 5.100 3.707 3.658 3.825 . 0 0 "[ . 1 . 2]" 1
140 1 7 PHE HA 1 10 ASP QB 3.000 . 4.000 4.092 4.044 4.152 0.152 20 0 "[ . 1 . 2]" 1
141 1 7 PHE HA 1 10 ASP H 3.500 2.300 4.700 4.062 3.994 4.173 . 0 0 "[ . 1 . 2]" 1
142 1 7 PHE H 1 10 ASP H 3.800 2.500 5.100 5.198 5.149 5.249 0.149 17 0 "[ . 1 . 2]" 1
143 1 7 PHE HA 1 11 ALA MB 3.600 2.300 4.900 4.673 4.604 4.813 . 0 0 "[ . 1 . 2]" 1
144 1 7 PHE QD 1 11 ALA MB 3.600 2.300 4.900 3.724 3.659 3.845 . 0 0 "[ . 1 . 2]" 1
145 1 7 PHE QE 1 11 ALA MB 3.300 2.100 4.700 5.192 5.130 5.306 0.606 8 5 "[ * . + 1 *- . *]" 1
146 1 8 PHE HA 1 8 PHE QB 2.500 . 3.400 2.150 2.119 2.162 . 0 0 "[ . 1 . 2]" 1
147 1 8 PHE HA 1 8 PHE QE 2.800 . 5.000 5.138 5.110 5.211 0.211 14 0 "[ . 1 . 2]" 1
148 1 8 PHE H 1 8 PHE HA 2.800 . 3.800 2.807 2.797 2.825 . 0 0 "[ . 1 . 2]" 1
149 1 8 PHE HA 1 8 PHE HZ 3.400 2.200 6.600 6.677 6.655 6.735 0.135 14 0 "[ . 1 . 2]" 1
150 1 8 PHE QB 1 8 PHE QE 2.800 . 3.800 3.588 3.574 3.600 . 0 0 "[ . 1 . 2]" 1
151 1 8 PHE H 1 8 PHE QB 2.700 . 3.600 2.877 2.847 2.922 . 0 0 "[ . 1 . 2]" 1
152 1 8 PHE H 1 8 PHE QE 3.200 2.100 4.300 4.081 4.057 4.102 . 0 0 "[ . 1 . 2]" 1
153 1 8 PHE H 1 8 PHE HZ 3.400 2.200 4.900 5.124 5.090 5.150 0.250 14 0 "[ . 1 . 2]" 1
154 1 8 PHE HA 1 9 ARG QB 3.400 2.200 4.600 4.944 4.897 5.067 0.467 10 0 "[ . 1 . 2]" 1
155 1 8 PHE HA 1 9 ARG H 3.000 . 4.100 3.479 3.449 3.495 . 0 0 "[ . 1 . 2]" 1
156 1 8 PHE QB 1 9 ARG HA 3.300 2.100 4.500 3.269 3.217 3.367 . 0 0 "[ . 1 . 2]" 1
157 1 8 PHE QB 1 9 ARG QB 3.100 . 4.700 4.049 3.887 4.393 . 0 0 "[ . 1 . 2]" 1
158 1 8 PHE QB 1 9 ARG QG 2.700 . 4.200 4.728 4.278 4.938 0.738 9 15 "[*-***** +1*** ** * *]" 1
159 1 8 PHE QB 1 9 ARG H 2.800 . 3.800 2.911 2.831 3.047 . 0 0 "[ . 1 . 2]" 1
160 1 8 PHE QE 1 9 ARG HA 3.800 2.500 5.400 6.065 5.961 6.103 0.703 18 20 [*************-***+**] 1
161 1 8 PHE QE 1 9 ARG QB 4.000 2.600 5.400 5.723 5.556 6.005 0.605 17 4 "[ . * -. + *2]" 1
162 1 8 PHE QE 1 9 ARG H 3.700 2.400 5.000 5.249 5.196 5.273 0.273 5 0 "[ . 1 . 2]" 1
163 1 8 PHE H 1 9 ARG HA 3.800 2.500 5.100 4.873 4.849 4.900 . 0 0 "[ . 1 . 2]" 1
164 1 8 PHE H 1 9 ARG QB 3.000 . 4.000 3.967 3.914 4.137 0.137 17 0 "[ . 1 . 2]" 1
165 1 8 PHE H 1 9 ARG H 3.000 . 4.100 2.487 2.465 2.509 . 0 0 "[ . 1 . 2]" 1
166 1 8 PHE HA 1 10 ASP H 3.600 2.300 4.900 4.138 4.069 4.186 . 0 0 "[ . 1 . 2]" 1
167 1 8 PHE QB 1 10 ASP H 3.600 2.300 4.900 4.629 4.591 4.696 . 0 0 "[ . 1 . 2]" 1
168 1 8 PHE H 1 10 ASP H 3.900 2.600 5.200 4.451 4.402 4.485 . 0 0 "[ . 1 . 2]" 1
169 1 8 PHE HA 1 11 ALA MB 2.800 . 3.800 2.050 2.021 2.061 . 0 0 "[ . 1 . 2]" 1
170 1 8 PHE QB 1 11 ALA MB 3.200 2.100 4.300 2.984 2.882 3.057 . 0 0 "[ . 1 . 2]" 1
171 1 8 PHE QB 1 11 ALA H 3.700 2.400 5.000 3.743 3.705 3.768 . 0 0 "[ . 1 . 2]" 1
172 1 8 PHE QE 1 11 ALA MB 3.400 2.200 5.400 5.845 5.810 5.876 0.476 19 0 "[ . 1 . 2]" 1
173 1 8 PHE QE 1 11 ALA H 4.100 2.700 6.700 7.232 7.187 7.261 0.561 11 18 "[******* **+** **-***]" 1
174 1 8 PHE H 1 11 ALA MB 3.700 2.400 5.000 4.318 4.296 4.348 . 0 0 "[ . 1 . 2]" 1
175 1 8 PHE HZ 1 11 ALA MB 4.000 2.600 6.900 7.449 7.415 7.468 0.568 19 20 [**-***************+*] 1
176 1 8 PHE HA 1 12 ILE HB 2.200 . 4.800 4.920 4.869 5.011 0.211 8 0 "[ . 1 . 2]" 1
177 1 8 PHE HA 1 12 ILE MD 3.100 2.500 4.200 3.831 3.773 3.901 . 0 0 "[ . 1 . 2]" 1
178 1 8 PHE HA 1 12 ILE QG 3.400 2.300 4.600 3.040 2.978 3.128 . 0 0 "[ . 1 . 2]" 1
179 1 8 PHE HA 1 12 ILE H 3.500 2.300 4.700 3.416 3.350 3.450 . 0 0 "[ . 1 . 2]" 1
180 1 8 PHE QB 1 12 ILE HB 3.600 2.300 4.900 3.450 3.423 3.495 . 0 0 "[ . 1 . 2]" 1
181 1 8 PHE QB 1 12 ILE MD 3.300 2.100 4.500 2.047 2.026 2.068 0.074 4 0 "[ . 1 . 2]" 1
182 1 8 PHE QB 1 12 ILE H 3.700 2.400 5.000 3.322 3.272 3.360 . 0 0 "[ . 1 . 2]" 1
183 1 8 PHE QD 1 12 ILE MD 3.900 2.600 5.200 3.098 3.021 3.138 . 0 0 "[ . 1 . 2]" 1
184 1 8 PHE QE 1 12 ILE HB 3.900 2.600 6.300 6.788 6.729 6.821 0.521 4 6 "[ * +.* 1 ** - 2]" 1
185 1 8 PHE QE 1 12 ILE MD 3.500 2.500 4.700 4.201 4.155 4.227 . 0 0 "[ . 1 . 2]" 1
186 1 8 PHE QE 1 12 ILE QG 3.900 2.700 5.300 5.624 5.604 5.637 0.337 16 0 "[ . 1 . 2]" 1
187 1 8 PHE H 1 12 ILE MD 4.300 2.800 5.800 4.893 4.880 4.902 . 0 0 "[ . 1 . 2]" 1
188 1 8 PHE HZ 1 12 ILE MD 3.800 2.500 5.100 5.279 5.254 5.294 0.194 16 0 "[ . 1 . 2]" 1
189 1 8 PHE HA 1 13 LEU QD 4.200 2.700 5.700 5.628 5.587 5.692 . 0 0 "[ . 1 . 2]" 1
190 1 8 PHE HA 1 13 LEU H 3.900 2.500 5.300 5.298 5.246 5.340 0.040 20 0 "[ . 1 . 2]" 1
191 1 8 PHE QB 1 13 LEU QD 3.800 2.500 5.100 3.981 3.919 4.112 . 0 0 "[ . 1 . 2]" 1
192 1 8 PHE QE 1 13 LEU QD 3.900 2.500 5.300 5.618 5.572 5.651 0.351 9 0 "[ . 1 . 2]" 1
193 1 8 PHE QE 1 13 LEU HG 4.100 2.700 6.500 7.119 7.055 7.159 0.659 9 20 [********+**-********] 1
194 1 8 PHE HZ 1 13 LEU QD 3.800 2.500 6.800 7.424 7.382 7.459 0.659 17 20 [***********-****+***] 1
195 1 9 ARG HA 1 9 ARG QB 2.600 . 3.500 2.512 2.439 2.593 . 0 0 "[ . 1 . 2]" 1
196 1 9 ARG HA 1 9 ARG QD 3.500 2.300 4.500 4.166 4.105 4.190 . 0 0 "[ . 1 . 2]" 1
197 1 9 ARG HA 1 9 ARG QG 2.900 . 3.900 2.466 2.366 2.535 . 0 0 "[ . 1 . 2]" 1
198 1 9 ARG H 1 9 ARG HA 2.900 . 3.900 2.717 2.701 2.756 . 0 0 "[ . 1 . 2]" 1
199 1 9 ARG QB 1 9 ARG QD 3.000 . 3.800 2.196 2.169 2.290 . 0 0 "[ . 1 . 2]" 1
200 1 9 ARG QB 1 9 ARG HE 3.500 2.300 4.700 3.776 2.503 4.014 . 0 0 "[ . 1 . 2]" 1
201 1 9 ARG H 1 9 ARG QB 2.700 . 3.600 1.883 1.854 1.935 0.046 8 0 "[ . 1 . 2]" 1
202 1 9 ARG QD 1 9 ARG HE 3.200 2.100 4.300 2.580 2.575 2.583 . 0 0 "[ . 1 . 2]" 1
203 1 9 ARG QD 1 9 ARG QG 2.900 . 3.600 2.169 2.096 2.185 . 0 0 "[ . 1 . 2]" 1
204 1 9 ARG H 1 9 ARG QD 3.900 2.500 4.600 4.034 3.835 4.113 . 0 0 "[ . 1 . 2]" 1
205 1 9 ARG HE 1 9 ARG QG 3.600 2.300 4.900 2.300 2.258 2.359 0.042 14 0 "[ . 1 . 2]" 1
206 1 9 ARG H 1 9 ARG QG 3.200 2.100 4.300 3.627 3.222 3.783 . 0 0 "[ . 1 . 2]" 1
207 1 9 ARG HA 1 10 ASP HA 3.600 2.300 4.900 4.629 4.603 4.644 . 0 0 "[ . 1 . 2]" 1
208 1 9 ARG HA 1 10 ASP H 3.200 2.100 4.300 3.536 3.517 3.553 . 0 0 "[ . 1 . 2]" 1
209 1 9 ARG QB 1 10 ASP HA 3.100 . 4.200 3.912 3.751 4.064 . 0 0 "[ . 1 . 2]" 1
210 1 9 ARG QB 1 10 ASP QB 3.300 2.100 4.500 4.086 4.005 4.188 . 0 0 "[ . 1 . 2]" 1
211 1 9 ARG QB 1 10 ASP H 2.900 2.200 3.900 2.401 2.322 2.564 . 0 0 "[ . 1 . 2]" 1
212 1 9 ARG QD 1 10 ASP H 3.800 2.500 4.700 4.633 4.481 4.923 0.223 19 0 "[ . 1 . 2]" 1
213 1 9 ARG QG 1 10 ASP H 3.500 2.300 4.700 4.161 3.948 4.424 . 0 0 "[ . 1 . 2]" 1
214 1 9 ARG H 1 10 ASP HA 3.900 2.600 5.200 5.216 5.167 5.242 0.042 2 0 "[ . 1 . 2]" 1
215 1 9 ARG H 1 10 ASP QB 3.700 2.600 5.000 4.780 4.696 4.834 . 0 0 "[ . 1 . 2]" 1
216 1 9 ARG H 1 10 ASP H 3.000 . 4.000 2.683 2.618 2.726 . 0 0 "[ . 1 . 2]" 1
217 1 9 ARG HA 1 11 ALA MB 3.500 2.300 4.700 5.145 5.122 5.176 0.476 12 0 "[ . 1 . 2]" 1
218 1 9 ARG HA 1 11 ALA H 3.500 2.300 4.700 3.864 3.823 3.889 . 0 0 "[ . 1 . 2]" 1
219 1 9 ARG QB 1 11 ALA H 2.800 . 3.800 4.248 4.216 4.290 0.490 14 0 "[ . 1 . 2]" 1
220 1 9 ARG H 1 11 ALA MB 3.900 2.500 5.300 4.550 4.531 4.581 . 0 0 "[ . 1 . 2]" 1
221 1 9 ARG H 1 11 ALA H 3.800 2.500 5.100 3.663 3.629 3.686 . 0 0 "[ . 1 . 2]" 1
222 1 9 ARG HA 1 12 ILE HB 2.700 . 3.600 4.057 3.987 4.113 0.513 6 1 "[ .+ 1 . 2]" 1
223 1 9 ARG HA 1 12 ILE MD 3.100 . 4.200 4.353 4.267 4.397 0.197 4 0 "[ . 1 . 2]" 1
224 1 9 ARG HA 1 12 ILE QG 2.600 2.100 4.000 4.707 4.665 4.731 0.731 6 20 [*****+*******-******] 1
225 1 9 ARG HA 1 12 ILE H 3.400 2.200 4.600 4.008 3.951 4.037 . 0 0 "[ . 1 . 2]" 1
226 1 9 ARG QB 1 12 ILE MD 3.700 2.400 5.000 5.478 5.402 5.583 0.583 17 4 "[ . * -. + *2]" 1
227 1 9 ARG QB 1 12 ILE H 3.800 2.500 5.100 5.354 5.339 5.370 0.270 2 0 "[ . 1 . 2]" 1
228 1 9 ARG H 1 12 ILE MD 4.000 2.600 5.400 4.987 4.966 4.997 . 0 0 "[ . 1 . 2]" 1
229 1 9 ARG HA 1 13 LEU QD 3.200 2.100 3.800 2.363 2.329 2.394 . 0 0 "[ . 1 . 2]" 1
230 1 9 ARG HA 1 13 LEU HG 3.000 . 4.100 2.255 2.224 2.299 . 0 0 "[ . 1 . 2]" 1
231 1 9 ARG HA 1 13 LEU H 3.400 2.200 4.600 3.557 3.492 3.636 . 0 0 "[ . 1 . 2]" 1
232 1 9 ARG QB 1 13 LEU QD 3.400 2.400 4.100 3.401 3.133 3.493 . 0 0 "[ . 1 . 2]" 1
233 1 9 ARG QD 1 13 LEU QD 3.600 2.300 4.900 3.919 3.825 3.956 . 0 0 "[ . 1 . 2]" 1
234 1 9 ARG H 1 13 LEU QD 4.500 2.900 5.800 4.394 4.350 4.439 . 0 0 "[ . 1 . 2]" 1
235 1 10 ASP H 1 10 ASP HA 2.900 . 3.900 2.832 2.823 2.849 . 0 0 "[ . 1 . 2]" 1
236 1 10 ASP H 1 10 ASP QB 2.800 . 3.800 2.446 2.399 2.481 . 0 0 "[ . 1 . 2]" 1
237 1 10 ASP HA 1 11 ALA HA 3.400 2.200 4.600 4.612 4.595 4.626 0.026 1 0 "[ . 1 . 2]" 1
238 1 10 ASP HA 1 11 ALA MB 3.500 2.300 4.700 4.962 4.950 4.976 0.276 17 0 "[ . 1 . 2]" 1
239 1 10 ASP HA 1 11 ALA H 3.000 . 4.000 3.418 3.406 3.424 . 0 0 "[ . 1 . 2]" 1
240 1 10 ASP QB 1 11 ALA HA 3.500 2.300 4.700 4.139 4.109 4.166 . 0 0 "[ . 1 . 2]" 1
241 1 10 ASP QB 1 11 ALA MB 3.200 2.100 4.300 4.078 4.036 4.113 . 0 0 "[ . 1 . 2]" 1
242 1 10 ASP QB 1 11 ALA H 3.000 . 4.000 3.509 3.485 3.538 . 0 0 "[ . 1 . 2]" 1
243 1 10 ASP H 1 11 ALA HA 3.800 2.500 5.100 4.963 4.933 5.020 . 0 0 "[ . 1 . 2]" 1
244 1 10 ASP H 1 11 ALA MB 3.100 . 4.200 4.088 4.040 4.165 . 0 0 "[ . 1 . 2]" 1
245 1 10 ASP H 1 11 ALA H 2.900 . 3.900 2.538 2.507 2.594 . 0 0 "[ . 1 . 2]" 1
246 1 10 ASP HA 1 12 ILE H 3.700 2.400 5.000 4.777 4.710 4.838 . 0 0 "[ . 1 . 2]" 1
247 1 10 ASP H 1 12 ILE H 3.800 2.500 5.100 4.499 4.464 4.551 . 0 0 "[ . 1 . 2]" 1
248 1 10 ASP HA 1 13 LEU QB 2.700 . 3.600 3.751 3.660 3.791 0.191 13 0 "[ . 1 . 2]" 1
249 1 10 ASP HA 1 13 LEU QD 3.200 2.500 4.300 4.772 4.715 4.858 0.558 12 5 "[ * . -* 1 + .* 2]" 1
250 1 10 ASP HA 1 13 LEU HG 3.300 2.100 4.500 5.126 5.083 5.173 0.673 3 20 [**+**********-******] 1
251 1 10 ASP HA 1 13 LEU H 3.400 2.200 4.600 4.131 4.028 4.202 . 0 0 "[ . 1 . 2]" 1
252 1 10 ASP H 1 13 LEU QB 2.500 . 4.100 4.876 4.819 4.907 0.807 20 20 [*************-*****+] 1
253 1 10 ASP H 1 13 LEU QD 4.200 2.700 5.700 4.812 4.756 4.865 . 0 0 "[ . 1 . 2]" 1
254 1 10 ASP HA 1 14 GLN QB . 2.400 3.200 3.637 3.468 3.775 0.575 14 4 "[ - . * 1 +. *]" 1
255 1 10 ASP HA 1 14 GLN QG 3.700 2.400 5.000 2.110 2.021 2.259 0.379 1 0 "[ . 1 . 2]" 1
256 1 10 ASP H 1 17 LYS QG 3.600 2.300 7.200 7.977 7.800 8.105 0.905 14 20 [***********-*+******] 1
257 1 11 ALA H 1 11 ALA HA 2.800 . 3.800 2.942 2.940 2.947 . 0 0 "[ . 1 . 2]" 1
258 1 11 ALA H 1 11 ALA MB 2.600 . 3.500 2.364 2.345 2.384 . 0 0 "[ . 1 . 2]" 1
259 1 11 ALA HA 1 12 ILE HB 3.600 2.300 5.400 5.910 5.900 5.927 0.527 6 20 [*****+*******-******] 1
260 1 11 ALA HA 1 12 ILE MD 4.000 2.600 5.400 5.491 5.477 5.501 0.101 17 0 "[ . 1 . 2]" 1
261 1 11 ALA HA 1 12 ILE QG 3.800 2.500 4.600 4.575 4.552 4.599 . 0 0 "[ . 1 . 2]" 1
262 1 11 ALA HA 1 12 ILE H 3.100 . 4.200 3.557 3.549 3.564 . 0 0 "[ . 1 . 2]" 1
263 1 11 ALA MB 1 12 ILE HA 2.800 . 3.800 3.770 3.737 3.802 0.002 3 0 "[ . 1 . 2]" 1
264 1 11 ALA MB 1 12 ILE HB 3.200 2.100 4.300 4.225 4.184 4.258 . 0 0 "[ . 1 . 2]" 1
265 1 11 ALA MB 1 12 ILE H 2.900 . 3.900 2.459 2.409 2.509 . 0 0 "[ . 1 . 2]" 1
266 1 11 ALA H 1 12 ILE HA 3.300 2.100 4.600 4.949 4.939 4.964 0.364 2 0 "[ . 1 . 2]" 1
267 1 11 ALA H 1 12 ILE MD 3.900 2.500 4.600 4.646 4.619 4.670 0.070 6 0 "[ . 1 . 2]" 1
268 1 11 ALA H 1 12 ILE QG . 2.300 3.200 3.618 3.593 3.649 0.449 6 0 "[ . 1 . 2]" 1
269 1 11 ALA H 1 12 ILE H 2.900 . 3.900 2.258 2.238 2.280 . 0 0 "[ . 1 . 2]" 1
270 1 11 ALA HA 1 13 LEU H 3.800 2.500 5.100 4.753 4.707 4.811 . 0 0 "[ . 1 . 2]" 1
271 1 11 ALA MB 1 13 LEU H 3.400 2.200 4.600 4.325 4.298 4.358 . 0 0 "[ . 1 . 2]" 1
272 1 11 ALA H 1 13 LEU QB 2.800 . 4.200 4.745 4.722 4.761 0.561 20 20 [*****-*************+] 1
273 1 11 ALA H 1 13 LEU QD 3.600 2.300 4.900 4.848 4.827 4.878 . 0 0 "[ . 1 . 2]" 1
274 1 11 ALA H 1 13 LEU H 2.900 . 3.900 3.399 3.360 3.425 . 0 0 "[ . 1 . 2]" 1
275 1 11 ALA HA 1 14 GLN QB 3.400 2.200 4.500 3.705 3.530 3.887 . 0 0 "[ . 1 . 2]" 1
276 1 11 ALA HA 1 14 GLN QG 3.600 2.300 4.900 4.706 4.500 4.831 . 0 0 "[ . 1 . 2]" 1
277 1 11 ALA MB 1 14 GLN QG 3.600 2.300 4.900 5.498 5.331 5.580 0.680 13 17 "[** ******** +-* ****]" 1
278 1 11 ALA HA 1 15 ARG QG 3.500 2.300 4.700 4.450 4.417 4.481 . 0 0 "[ . 1 . 2]" 1
279 1 11 ALA HA 1 15 ARG H 3.700 2.400 5.000 5.519 5.456 5.577 0.577 12 13 "[ ****** *-+ *.*** 2]" 1
280 1 11 ALA MB 1 15 ARG QB 3.100 . 5.600 6.259 6.201 6.316 0.716 2 20 [*+******-***********] 1
281 1 11 ALA MB 1 15 ARG QD 3.500 2.300 4.700 4.598 4.267 4.940 0.240 9 0 "[ . 1 . 2]" 1
282 1 12 ILE HA 1 12 ILE HB 2.600 . 3.500 3.061 3.057 3.066 . 0 0 "[ . 1 . 2]" 1
283 1 12 ILE HA 1 12 ILE MD 2.800 . 3.500 2.397 2.375 2.412 . 0 0 "[ . 1 . 2]" 1
284 1 12 ILE HA 1 12 ILE QG 2.900 . 3.900 2.531 2.511 2.553 . 0 0 "[ . 1 . 2]" 1
285 1 12 ILE H 1 12 ILE HA 2.900 . 3.900 2.901 2.892 2.908 . 0 0 "[ . 1 . 2]" 1
286 1 12 ILE HB 1 12 ILE QG 2.900 . 3.900 2.328 2.322 2.336 . 0 0 "[ . 1 . 2]" 1
287 1 12 ILE H 1 12 ILE HB 2.700 . 3.600 2.436 2.424 2.459 . 0 0 "[ . 1 . 2]" 1
288 1 12 ILE H 1 12 ILE MD 3.200 2.100 4.000 3.305 3.287 3.317 . 0 0 "[ . 1 . 2]" 1
289 1 12 ILE H 1 12 ILE QG 2.900 . 3.900 2.038 2.005 2.066 . 0 0 "[ . 1 . 2]" 1
290 1 12 ILE HA 1 13 LEU H 3.000 . 4.000 3.565 3.558 3.575 . 0 0 "[ . 1 . 2]" 1
291 1 12 ILE HB 1 13 LEU H 2.800 . 3.800 2.587 2.555 2.643 . 0 0 "[ . 1 . 2]" 1
292 1 12 ILE MD 1 13 LEU H 3.500 2.300 4.100 3.568 3.542 3.615 . 0 0 "[ . 1 . 2]" 1
293 1 12 ILE QG 1 13 LEU H 3.400 2.300 4.600 3.741 3.708 3.767 . 0 0 "[ . 1 . 2]" 1
294 1 12 ILE MD 1 13 LEU HA 3.000 . 4.100 3.429 3.394 3.486 . 0 0 "[ . 1 . 2]" 1
295 1 12 ILE MD 1 13 LEU QB 3.300 2.100 4.500 4.421 4.400 4.441 . 0 0 "[ . 1 . 2]" 1
296 1 12 ILE MD 1 13 LEU HG 3.000 . 4.100 3.621 3.578 3.663 . 0 0 "[ . 1 . 2]" 1
297 1 12 ILE H 1 13 LEU HA 3.600 2.300 4.900 4.828 4.788 4.848 . 0 0 "[ . 1 . 2]" 1
298 1 12 ILE H 1 13 LEU QB 3.600 2.300 4.900 4.392 4.361 4.437 . 0 0 "[ . 1 . 2]" 1
299 1 12 ILE H 1 13 LEU QD 4.100 2.700 5.100 3.993 3.944 4.006 . 0 0 "[ . 1 . 2]" 1
300 1 12 ILE H 1 13 LEU HG 3.500 2.300 4.700 3.582 3.520 3.623 . 0 0 "[ . 1 . 2]" 1
301 1 12 ILE H 1 13 LEU H 2.900 . 3.900 2.203 2.170 2.228 . 0 0 "[ . 1 . 2]" 1
302 1 12 ILE QG 1 14 GLN H 3.300 2.100 4.600 5.214 5.164 5.267 0.667 15 20 [*****-********+*****] 1
303 1 12 ILE HA 1 15 ARG QB 3.400 2.200 4.600 3.817 3.727 3.923 . 0 0 "[ . 1 . 2]" 1
304 1 12 ILE HA 1 15 ARG QD 3.300 2.100 4.500 2.375 2.215 2.664 . 0 0 "[ . 1 . 2]" 1
305 1 12 ILE HA 1 15 ARG QG 3.300 2.100 4.500 2.836 2.632 2.992 . 0 0 "[ . 1 . 2]" 1
306 1 12 ILE HA 1 15 ARG H 3.500 2.300 4.700 3.922 3.829 3.995 . 0 0 "[ . 1 . 2]" 1
307 1 12 ILE HB 1 15 ARG H 2.900 . 4.800 5.413 5.343 5.489 0.689 2 20 [*+**-***************] 1
308 1 12 ILE MD 1 15 ARG QD 3.700 2.400 5.000 3.189 2.965 3.874 . 0 0 "[ . 1 . 2]" 1
309 1 12 ILE MD 1 15 ARG QB 3.200 2.100 4.300 3.893 3.773 3.995 . 0 0 "[ . 1 . 2]" 1
310 1 12 ILE MD 1 15 ARG QG 3.400 2.200 4.600 4.105 3.929 4.224 . 0 0 "[ . 1 . 2]" 1
311 1 12 ILE MD 1 15 ARG H 3.900 2.500 5.300 4.524 4.415 4.611 . 0 0 "[ . 1 . 2]" 1
312 1 12 ILE MD 1 16 LYS QD 3.400 2.200 4.600 3.789 2.858 4.954 0.354 6 0 "[ . 1 . 2]" 1
313 1 12 ILE MD 1 16 LYS H 4.000 2.600 5.400 4.432 4.056 4.705 . 0 0 "[ . 1 . 2]" 1
314 1 13 LEU HA 1 13 LEU QB 2.500 . 3.400 2.369 2.358 2.379 . 0 0 "[ . 1 . 2]" 1
315 1 13 LEU HA 1 13 LEU QD 3.000 . 3.400 2.398 2.375 2.412 . 0 0 "[ . 1 . 2]" 1
316 1 13 LEU HA 1 13 LEU HG 2.900 . 3.900 3.398 3.359 3.411 . 0 0 "[ . 1 . 2]" 1
317 1 13 LEU H 1 13 LEU HA 2.900 . 3.900 2.875 2.859 2.888 . 0 0 "[ . 1 . 2]" 1
318 1 13 LEU QB 1 13 LEU QD 2.700 . 3.500 2.053 2.043 2.063 . 0 0 "[ . 1 . 2]" 1
319 1 13 LEU H 1 13 LEU QB 2.800 . 3.800 2.500 2.478 2.516 . 0 0 "[ . 1 . 2]" 1
320 1 13 LEU H 1 13 LEU QD 3.100 . 4.200 2.970 2.956 3.002 . 0 0 "[ . 1 . 2]" 1
321 1 13 LEU H 1 13 LEU HG 2.900 . 3.900 2.254 2.224 2.284 . 0 0 "[ . 1 . 2]" 1
322 1 13 LEU HA 1 14 GLN QB 3.700 2.400 5.000 5.254 5.185 5.336 0.336 1 0 "[ . 1 . 2]" 1
323 1 13 LEU HA 1 14 GLN QG 3.600 2.300 4.900 5.289 5.146 5.376 0.476 18 0 "[ . 1 . 2]" 1
324 1 13 LEU HA 1 14 GLN H 2.900 . 3.900 3.364 3.322 3.401 . 0 0 "[ . 1 . 2]" 1
325 1 13 LEU QB 1 14 GLN H 2.800 . 3.800 3.435 3.402 3.512 . 0 0 "[ . 1 . 2]" 1
326 1 13 LEU QB 1 14 GLN HA 3.600 2.300 4.900 4.082 4.062 4.163 . 0 0 "[ . 1 . 2]" 1
327 1 13 LEU QD 1 14 GLN H 3.400 2.200 4.600 4.417 4.395 4.450 . 0 0 "[ . 1 . 2]" 1
328 1 13 LEU HG 1 14 GLN QG 3.300 2.100 5.000 5.700 5.607 5.795 0.795 18 20 [**************-**+**] 1
329 1 13 LEU H 1 14 GLN HA 3.600 2.300 4.900 4.946 4.925 4.977 0.077 14 0 "[ . 1 . 2]" 1
330 1 13 LEU H 1 14 GLN QG 3.800 2.500 5.100 4.409 4.309 4.494 . 0 0 "[ . 1 . 2]" 1
331 1 13 LEU H 1 14 GLN H 2.800 . 3.800 2.496 2.468 2.528 . 0 0 "[ . 1 . 2]" 1
332 1 13 LEU HA 1 15 ARG QG 2.800 . 3.800 4.613 4.402 4.749 0.949 15 20 [*-************+*****] 1
333 1 13 LEU HA 1 15 ARG H 3.500 2.300 4.700 3.374 3.278 3.453 . 0 0 "[ . 1 . 2]" 1
334 1 13 LEU QB 1 15 ARG H 3.200 2.100 4.300 4.563 4.499 4.609 0.309 14 0 "[ . 1 . 2]" 1
335 1 13 LEU QD 1 15 ARG QD 3.900 2.500 5.300 5.415 5.315 5.884 0.584 2 1 "[ + . 1 . 2]" 1
336 1 13 LEU QD 1 15 ARG H 3.700 2.400 5.000 4.837 4.759 4.908 . 0 0 "[ . 1 . 2]" 1
337 1 13 LEU H 1 15 ARG H 3.700 2.400 5.000 3.888 3.866 3.909 . 0 0 "[ . 1 . 2]" 1
338 1 13 LEU HA 1 16 LYS QG 3.400 2.200 4.600 4.932 3.895 5.184 0.584 20 6 "[ * *. *1 * - +]" 1
339 1 14 GLN HA 1 14 GLN QG 2.900 . 3.900 2.157 2.086 2.403 . 0 0 "[ . 1 . 2]" 1
340 1 14 GLN H 1 14 GLN HA 2.700 . 3.600 2.955 2.944 2.970 . 0 0 "[ . 1 . 2]" 1
341 1 14 GLN QB 1 14 GLN QG 2.500 . 3.400 2.099 2.060 2.111 . 0 0 "[ . 1 . 2]" 1
342 1 14 GLN H 1 14 GLN QB 3.000 . 3.900 2.263 2.175 2.357 . 0 0 "[ . 1 . 2]" 1
343 1 14 GLN QB 1 14 GLN QE 4.200 2.700 5.700 2.486 2.385 2.667 0.315 19 0 "[ . 1 . 2]" 1
344 1 14 GLN QE 1 14 GLN QG 3.400 2.200 4.600 2.456 2.391 2.490 . 0 0 "[ . 1 . 2]" 1
345 1 14 GLN H 1 14 GLN QG 3.000 . 4.100 3.084 3.004 3.170 . 0 0 "[ . 1 . 2]" 1
346 1 14 GLN HA 1 15 ARG H 2.800 . 3.800 3.383 3.366 3.415 . 0 0 "[ . 1 . 2]" 1
347 1 14 GLN QB 1 15 ARG HA 3.800 2.500 5.100 4.128 4.026 4.254 . 0 0 "[ . 1 . 2]" 1
348 1 14 GLN QB 1 15 ARG H 3.400 2.200 4.600 3.257 3.159 3.330 . 0 0 "[ . 1 . 2]" 1
349 1 14 GLN QE 1 15 ARG QG 4.100 2.700 5.500 5.866 5.643 6.014 0.514 13 3 "[ . 1 + .- *2]" 1
350 1 14 GLN QG 1 15 ARG HA 3.800 2.500 5.400 5.840 5.784 5.959 0.559 12 3 "[ * . 1 + .- 2]" 1
351 1 14 GLN QG 1 15 ARG H 3.500 2.300 4.700 4.476 4.429 4.512 . 0 0 "[ . 1 . 2]" 1
352 1 14 GLN H 1 15 ARG QD 2.600 . 4.200 4.719 4.625 4.864 0.664 2 11 "[*+ -* **** * * *]" 1
353 1 14 GLN H 1 15 ARG H 2.900 . 3.900 2.097 2.057 2.146 . 0 0 "[ . 1 . 2]" 1
354 1 14 GLN HA 1 17 LYS QG 3.500 2.300 4.700 2.688 2.191 4.224 0.109 9 0 "[ . 1 . 2]" 1
355 1 15 ARG HA 1 15 ARG QD 3.000 . 4.000 4.260 4.127 4.399 0.399 14 0 "[ . 1 . 2]" 1
356 1 15 ARG HA 1 15 ARG QG 2.700 . 3.600 2.577 2.507 2.674 . 0 0 "[ . 1 . 2]" 1
357 1 15 ARG H 1 15 ARG HA 2.900 . 3.900 2.899 2.875 2.929 . 0 0 "[ . 1 . 2]" 1
358 1 15 ARG QB 1 15 ARG QD 3.000 . 3.800 2.299 2.200 2.537 . 0 0 "[ . 1 . 2]" 1
359 1 15 ARG QB 1 15 ARG HE 3.600 2.300 4.900 3.114 2.193 4.024 0.107 2 0 "[ . 1 . 2]" 1
360 1 15 ARG H 1 15 ARG QB 2.900 . 3.800 2.575 2.502 2.675 . 0 0 "[ . 1 . 2]" 1
361 1 15 ARG QD 1 15 ARG HE 3.200 2.100 4.300 2.572 2.559 2.577 . 0 0 "[ . 1 . 2]" 1
362 1 15 ARG H 1 15 ARG QD 3.300 2.100 4.500 3.753 3.701 4.025 . 0 0 "[ . 1 . 2]" 1
363 1 15 ARG HE 1 15 ARG QG 3.500 2.300 4.700 2.371 2.201 2.642 0.099 8 0 "[ . 1 . 2]" 1
364 1 15 ARG H 1 15 ARG QG 2.900 . 3.900 1.970 1.914 2.049 . 0 0 "[ . 1 . 2]" 1
365 1 15 ARG HA 1 16 LYS QD 2.600 . 3.500 4.221 4.175 4.285 0.785 14 20 [***********-*+******] 1
366 1 15 ARG HA 1 16 LYS H 2.800 . 3.800 3.591 3.429 3.641 . 0 0 "[ . 1 . 2]" 1
367 1 15 ARG H 1 16 LYS H 3.100 . 4.200 2.357 2.116 2.461 . 0 0 "[ . 1 . 2]" 1
368 1 15 ARG HA 1 17 LYS H 3.600 2.300 4.900 5.276 5.168 6.373 1.473 14 1 "[ . 1 +. 2]" 1
369 1 16 LYS HA 1 16 LYS QB 2.500 . 3.400 2.514 2.301 2.566 . 0 0 "[ . 1 . 2]" 1
370 1 16 LYS HA 1 16 LYS QD 2.200 . 3.000 2.800 2.519 3.013 0.013 4 0 "[ . 1 . 2]" 1
371 1 16 LYS HA 1 16 LYS QG 2.900 . 3.900 2.563 2.380 3.308 . 0 0 "[ . 1 . 2]" 1
372 1 16 LYS H 1 16 LYS HA 2.800 . 3.800 2.944 2.899 2.949 . 0 0 "[ . 1 . 2]" 1
373 1 16 LYS H 1 16 LYS QB 2.900 . 3.800 2.289 2.212 2.782 . 0 0 "[ . 1 . 2]" 1
374 1 16 LYS H 1 16 LYS QD 3.100 . 4.200 2.811 2.597 3.253 . 0 0 "[ . 1 . 2]" 1
375 1 16 LYS H 1 16 LYS QG 3.000 . 4.100 3.664 2.418 3.900 . 0 0 "[ . 1 . 2]" 1
376 1 16 LYS HA 1 17 LYS H 2.600 . 3.500 2.274 2.175 2.329 . 0 0 "[ . 1 . 2]" 1
377 1 16 LYS QG 1 17 LYS H 3.400 2.200 4.600 4.433 3.515 5.053 0.453 6 0 "[ . 1 . 2]" 1
378 1 16 LYS H 1 17 LYS H 3.100 . 4.200 4.202 4.181 4.378 0.178 14 0 "[ . 1 . 2]" 1
379 1 17 LYS HA 1 17 LYS QB 2.500 . 3.400 2.615 2.410 2.629 . 0 0 "[ . 1 . 2]" 1
380 1 17 LYS HA 1 17 LYS QD 3.500 2.300 4.700 2.796 2.461 3.984 . 0 0 "[ . 1 . 2]" 1
381 1 17 LYS HA 1 17 LYS QG 3.100 . 4.200 2.424 2.236 3.158 . 0 0 "[ . 1 . 2]" 1
382 1 17 LYS H 1 17 LYS HA 2.800 . 3.800 2.858 2.278 2.909 . 0 0 "[ . 1 . 2]" 1
383 1 17 LYS H 1 17 LYS QB 3.000 . 3.800 2.888 2.795 3.655 . 0 0 "[ . 1 . 2]" 1
384 1 17 LYS H 1 17 LYS QD 3.900 2.500 5.300 4.884 3.723 5.433 0.133 9 0 "[ . 1 . 2]" 1
385 1 17 LYS H 1 17 LYS QG 3.200 2.100 4.300 4.118 3.617 4.255 . 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 99
_Distance_constraint_stats_list.Viol_total 534.226
_Distance_constraint_stats_list.Viol_max 0.425
_Distance_constraint_stats_list.Viol_rms 0.1567
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1336
_Distance_constraint_stats_list.Viol_average_violations_only 0.2698
_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 5.919 0.425 9 0 "[ . 1 . 2]"
1 6 LYS 8.570 0.362 8 0 "[ . 1 . 2]"
1 7 PHE 7.025 0.380 19 0 "[ . 1 . 2]"
1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 11.116 0.425 9 0 "[ . 1 . 2]"
1 10 ASP 8.570 0.362 8 0 "[ . 1 . 2]"
1 11 ALA 7.025 0.380 19 0 "[ . 1 . 2]"
1 12 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 5.198 0.292 2 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 2.744 2.234 2.925 0.425 9 0 "[ . 1 . 2]" 2
2 1 5 SER O 1 9 ARG N 2.900 2.400 3.600 3.448 3.015 3.622 0.022 9 0 "[ . 1 . 2]" 2
3 1 6 LYS O 1 10 ASP H 1.900 . 2.500 2.825 2.786 2.862 0.362 8 0 "[ . 1 . 2]" 2
4 1 6 LYS O 1 10 ASP N 2.900 2.400 3.600 3.704 3.668 3.733 0.133 8 0 "[ . 1 . 2]" 2
5 1 7 PHE O 1 11 ALA H 1.900 . 2.500 2.851 2.819 2.880 0.380 19 0 "[ . 1 . 2]" 2
6 1 7 PHE O 1 11 ALA N 2.900 2.400 3.600 3.334 3.311 3.369 . 0 0 "[ . 1 . 2]" 2
7 1 8 PHE O 1 12 ILE H 1.900 . 2.500 1.740 1.725 1.762 . 0 0 "[ . 1 . 2]" 2
8 1 8 PHE O 1 12 ILE N 2.900 2.400 3.600 2.742 2.727 2.763 . 0 0 "[ . 1 . 2]" 2
9 1 9 ARG O 1 13 LEU H 1.900 . 2.500 2.760 2.718 2.792 0.292 2 0 "[ . 1 . 2]" 2
10 1 9 ARG O 1 13 LEU N 2.900 2.400 3.600 3.527 3.474 3.567 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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