NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643207 |
6g4v   |
34253 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6g4v
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 167
_Distance_constraint_stats_list.Viol_count 1242
_Distance_constraint_stats_list.Viol_total 14571.759
_Distance_constraint_stats_list.Viol_max 1.724
_Distance_constraint_stats_list.Viol_rms 0.3914
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2181
_Distance_constraint_stats_list.Viol_average_violations_only 0.5866
_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 1 PHE 15.054 1.191 18 17 "[* ******1-******+**]"
1 2 LEU 29.225 1.191 18 17 "[* ******1-******+**]"
1 3 PRO 64.259 1.709 10 20 [*********+*****-****]
1 4 ILE 80.147 1.261 19 20 [************-*****+*]
1 5 LEU 122.894 1.709 10 20 [********-+**********]
1 6 ALA 31.719 1.220 1 20 [+*************-*****]
1 7 SER 130.411 1.635 9 20 [********+******-****]
1 8 LEU 70.423 1.176 2 20 [*+*********-********]
1 9 ALA 86.084 1.556 20 20 [********-**********+]
1 10 ALA 70.438 1.635 9 20 [********+*********-*]
1 11 LYS 30.868 1.176 2 20 [*+****-*************]
1 12 PHE 33.207 1.634 13 17 "[****** ****-+***** 2]"
1 13 GLY 30.096 0.976 14 20 [*******-*****+******]
1 14 PRO 4.470 0.852 3 1 "[ + . 1 . 2]"
1 15 LYS 52.382 1.724 17 20 [*******-********+***]
1 16 LEU 86.159 1.634 13 20 [****-*******+*******]
1 17 PHE 117.173 1.269 4 20 [***+************-***]
1 18 SER 86.747 1.724 17 20 [**-*************+***]
1 19 LEU 38.771 1.241 18 20 [****-************+**]
1 20 VAL 19.265 1.627 13 11 "[ * *** ** + *** -2]"
1 21 THR 73.431 1.453 4 20 [***+**************-*]
1 22 LYS 40.941 1.627 13 20 [************+***-***]
1 23 LYS 16.883 1.167 2 17 "[*+*** ****-***** **]"
1 24 SER 4.791 0.591 6 5 "[ *+ *1 - *]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 PHE HA 1 2 LEU H . . 2.400 3.108 2.703 3.591 1.191 18 17 "[* ******1-******+**]" 1
2 1 1 PHE QB 1 2 LEU H . . 2.400 2.059 1.835 2.865 0.465 14 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 2 LEU HA . . 2.560 2.894 2.826 2.953 0.393 14 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 2 LEU QB . . 2.400 2.766 2.232 3.302 0.902 19 3 "[ . 1 -* +2]" 1
5 1 2 LEU H 1 3 PRO QD . . 5.350 4.313 4.244 4.478 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU QD 1 3 PRO HD2 . . 4.960 3.439 3.196 3.847 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU QD 1 3 PRO QD . . 4.140 3.329 3.129 3.687 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU QD 1 3 PRO HD3 . . 4.960 4.475 4.089 4.729 . 0 0 "[ . 1 . 2]" 1
9 1 3 PRO HA 1 5 LEU H . . 2.710 4.066 3.985 4.147 1.437 18 20 [*****************+-*] 1
10 1 3 PRO HA 1 6 ALA H . . 4.910 4.523 4.300 4.668 . 0 0 "[ . 1 . 2]" 1
11 1 3 PRO HA 1 7 SER H . . 4.690 5.259 5.131 5.523 0.833 20 15 "[*********1** .-* *+]" 1
12 1 3 PRO QB 1 4 ILE H . . 3.860 3.731 3.552 3.987 0.127 10 0 "[ . 1 . 2]" 1
13 1 3 PRO QB 1 5 LEU H . . 2.810 3.991 3.718 4.519 1.709 10 20 [***-*****+**********] 1
14 1 3 PRO QB 1 6 ALA H . . 4.350 2.736 2.517 3.134 . 0 0 "[ . 1 . 2]" 1
15 1 3 PRO QB 1 6 ALA MB . . 5.310 2.341 2.127 2.625 . 0 0 "[ . 1 . 2]" 1
16 1 3 PRO HB2 1 4 ILE H . . 4.630 4.073 3.904 4.377 . 0 0 "[ . 1 . 2]" 1
17 1 3 PRO HB3 1 4 ILE H . . 4.630 4.331 4.085 4.593 . 0 0 "[ . 1 . 2]" 1
18 1 3 PRO QD 1 4 ILE H . . 4.730 4.787 4.519 4.948 0.218 6 0 "[ . 1 . 2]" 1
19 1 4 ILE H 1 4 ILE HB . . 3.450 2.571 2.504 2.643 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE H 1 4 ILE QG . . 2.390 1.891 1.809 1.956 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE H 1 4 ILE MG . . 2.520 3.763 3.748 3.781 1.261 19 20 [******************+-] 1
22 1 4 ILE HA 1 5 LEU H . . 3.210 3.598 3.585 3.618 0.408 10 0 "[ . 1 . 2]" 1
23 1 4 ILE HA 1 6 ALA H . . 5.220 4.569 4.388 4.686 . 0 0 "[ . 1 . 2]" 1
24 1 4 ILE HA 1 7 SER H . . 2.400 3.531 3.400 3.648 1.248 6 20 [*****+******-*******] 1
25 1 4 ILE HB 1 5 LEU H . . 2.590 2.623 2.571 2.733 0.143 7 0 "[ . 1 . 2]" 1
26 1 4 ILE MG 1 5 LEU H . . 2.400 3.505 3.438 3.609 1.209 20 20 [**-****************+] 1
27 1 5 LEU H 1 5 LEU QB . . 3.510 2.479 2.470 2.487 . 0 0 "[ . 1 . 2]" 1
28 1 5 LEU H 1 5 LEU QD . . 2.400 1.864 1.841 1.883 . 0 0 "[ . 1 . 2]" 1
29 1 5 LEU H 1 6 ALA H . . 3.830 2.873 2.849 2.904 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU H 1 7 SER H . . 4.140 4.308 4.227 4.443 0.303 20 0 "[ . 1 . 2]" 1
31 1 5 LEU HA 1 5 LEU QD . . 2.400 2.152 2.147 2.157 . 0 0 "[ . 1 . 2]" 1
32 1 5 LEU HA 1 8 LEU H . . 2.400 3.515 3.470 3.549 1.149 17 20 [************-***+***] 1
33 1 5 LEU HA 1 8 LEU QB . . 2.390 2.652 2.515 2.770 0.380 2 0 "[ . 1 . 2]" 1
34 1 5 LEU HA 1 9 ALA H . . 3.270 3.805 3.699 3.872 0.602 15 16 "[* ****-** **+*****]" 1
35 1 5 LEU QB 1 6 ALA H . . 4.220 2.603 2.557 2.695 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU QB 1 7 SER H . . 5.140 4.824 4.774 4.919 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU QB 1 9 ALA H . . 4.870 4.579 4.489 4.645 . 0 0 "[ . 1 . 2]" 1
38 1 6 ALA H 1 6 ALA MB . . 3.660 2.209 2.201 2.223 . 0 0 "[ . 1 . 2]" 1
39 1 6 ALA H 1 7 SER H . . 3.240 2.720 2.668 2.758 . 0 0 "[ . 1 . 2]" 1
40 1 6 ALA HA 1 7 SER H . . 2.400 3.594 3.577 3.620 1.220 1 20 [+*************-*****] 1
41 1 6 ALA HA 1 9 ALA H . . 3.300 3.568 3.465 3.644 0.344 20 0 "[ . 1 . 2]" 1
42 1 6 ALA HA 1 9 ALA MB . . 4.090 2.526 2.337 2.686 . 0 0 "[ . 1 . 2]" 1
43 1 6 ALA MB 1 7 SER H . . 2.400 2.524 2.453 2.576 0.176 13 0 "[ . 1 . 2]" 1
44 1 7 SER H 1 7 SER QB . . 2.380 2.353 2.224 2.554 0.174 15 0 "[ . 1 . 2]" 1
45 1 7 SER H 1 8 LEU H . . 3.730 2.853 2.788 2.891 . 0 0 "[ . 1 . 2]" 1
46 1 7 SER H 1 9 ALA H . . 2.870 4.352 4.265 4.426 1.556 20 20 [**************-****+] 1
47 1 7 SER HA 1 10 ALA H . . 2.400 3.647 3.423 4.035 1.635 9 20 [********+-**********] 1
48 1 7 SER HA 1 10 ALA MB . . 2.400 2.768 2.480 3.497 1.097 9 5 "[ **-. +1 * . 2]" 1
49 1 7 SER QB 1 8 LEU H . . 2.390 2.573 2.495 2.651 0.261 10 0 "[ . 1 . 2]" 1
50 1 8 LEU H 1 8 LEU HA . . 2.400 2.814 2.789 2.837 0.437 9 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 8 LEU QB . . 2.360 2.142 2.122 2.177 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU H 1 8 LEU QD . . 4.490 3.728 3.711 3.751 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 9 ALA H . . 3.790 2.787 2.740 2.852 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU H 1 9 ALA MB . . 5.310 4.354 4.307 4.412 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU HA 1 9 ALA H . . 3.140 3.616 3.604 3.631 0.491 9 0 "[ . 1 . 2]" 1
56 1 8 LEU HA 1 11 LYS H . . 2.770 3.623 3.360 3.946 1.176 2 20 [*+*******-**********] 1
57 1 8 LEU HA 1 12 PHE H . . 3.920 3.975 3.848 4.079 0.159 14 0 "[ . 1 . 2]" 1
58 1 8 LEU QB 1 9 ALA H . . 3.220 2.488 2.412 2.541 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU HB2 1 9 ALA H . . 4.010 3.830 3.736 3.892 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU HB3 1 9 ALA H . . 4.010 2.521 2.443 2.578 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU QD 1 12 PHE QD . . 3.560 3.668 3.335 4.416 0.856 17 4 "[ .* *1 - . + 2]" 1
62 1 9 ALA H 1 10 ALA H . . 3.890 2.871 2.827 2.936 . 0 0 "[ . 1 . 2]" 1
63 1 9 ALA HA 1 10 ALA H . . 2.870 3.609 3.580 3.645 0.775 2 20 [*+*******-**********] 1
64 1 9 ALA HA 1 12 PHE H . . 3.700 3.568 3.410 3.790 0.090 13 0 "[ . 1 . 2]" 1
65 1 9 ALA HA 1 12 PHE QB . . 2.450 2.842 2.425 3.527 1.077 13 8 "[** *. *1*-+*. 2]" 1
66 1 9 ALA MB 1 10 ALA H . . 4.130 2.608 2.545 2.703 . 0 0 "[ . 1 . 2]" 1
67 1 9 ALA MB 1 11 LYS H . . 4.200 4.600 4.386 4.771 0.571 5 6 "[* + -* 1 * *]" 1
68 1 9 ALA MB 1 12 PHE H . . 5.500 4.854 4.666 5.081 . 0 0 "[ . 1 . 2]" 1
69 1 9 ALA MB 1 13 GLY H . . 5.090 4.194 3.870 4.595 . 0 0 "[ . 1 . 2]" 1
70 1 10 ALA H 1 10 ALA HA . . 2.400 2.796 2.755 2.855 0.455 9 0 "[ . 1 . 2]" 1
71 1 10 ALA H 1 10 ALA MB . . 3.460 2.186 2.173 2.216 . 0 0 "[ . 1 . 2]" 1
72 1 10 ALA H 1 11 LYS H . . 3.760 2.842 2.602 2.986 . 0 0 "[ . 1 . 2]" 1
73 1 10 ALA H 1 12 PHE H . . 4.570 4.495 4.233 4.791 0.221 13 0 "[ . 1 . 2]" 1
74 1 10 ALA MB 1 11 LYS H . . 3.670 2.804 2.562 3.256 . 0 0 "[ . 1 . 2]" 1
75 1 10 ALA MB 1 13 GLY H . . 4.350 5.091 4.522 5.326 0.976 14 18 "[***** *******+** *-*]" 1
76 1 11 LYS H 1 11 LYS HB2 . . 3.550 2.397 2.124 2.709 . 0 0 "[ . 1 . 2]" 1
77 1 11 LYS H 1 11 LYS QB . . 3.070 2.298 2.070 2.519 . 0 0 "[ . 1 . 2]" 1
78 1 11 LYS H 1 11 LYS HB3 . . 3.550 3.262 2.319 3.684 0.134 14 0 "[ . 1 . 2]" 1
79 1 11 LYS H 1 11 LYS QD . . 4.170 4.141 3.042 4.981 0.811 9 5 "[ * .** +1 . - 2]" 1
80 1 11 LYS H 1 12 PHE H . . 3.520 2.596 2.278 2.819 . 0 0 "[ . 1 . 2]" 1
81 1 11 LYS H 1 13 GLY H . . 4.630 4.055 3.686 4.468 . 0 0 "[ . 1 . 2]" 1
82 1 11 LYS QB 1 12 PHE H . . 3.440 2.485 2.255 2.703 . 0 0 "[ . 1 . 2]" 1
83 1 11 LYS HB2 1 12 PHE H . . 3.980 2.983 2.293 3.979 . 0 0 "[ . 1 . 2]" 1
84 1 11 LYS HB3 1 12 PHE H . . 3.980 3.128 2.503 3.635 . 0 0 "[ . 1 . 2]" 1
85 1 12 PHE H 1 12 PHE HB2 . . 3.860 2.449 2.305 2.562 . 0 0 "[ . 1 . 2]" 1
86 1 12 PHE H 1 12 PHE QB . . 3.280 2.195 2.135 2.246 . 0 0 "[ . 1 . 2]" 1
87 1 12 PHE H 1 12 PHE HB3 . . 3.860 2.486 2.368 2.522 . 0 0 "[ . 1 . 2]" 1
88 1 12 PHE H 1 12 PHE QD . . 4.720 4.139 4.070 4.178 . 0 0 "[ . 1 . 2]" 1
89 1 12 PHE H 1 13 GLY H . . 3.580 2.718 2.487 2.887 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE QB 1 13 GLY H . . 2.930 2.631 2.542 2.702 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE QD 1 13 GLY H . . 5.500 3.800 3.604 3.916 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE QD 1 16 LEU QD . . 3.020 3.993 2.347 4.654 1.634 13 15 "[****- *****+*** * 2]" 1
93 1 13 GLY H 1 14 PRO HA . . 4.600 4.478 4.078 4.942 0.342 14 0 "[ . 1 . 2]" 1
94 1 13 GLY H 1 14 PRO HD2 . . 4.880 3.656 3.266 4.774 . 0 0 "[ . 1 . 2]" 1
95 1 13 GLY H 1 14 PRO QD . . 4.050 2.849 2.536 4.085 0.035 17 0 "[ . 1 . 2]" 1
96 1 13 GLY H 1 14 PRO HD3 . . 4.880 2.981 2.643 4.446 . 0 0 "[ . 1 . 2]" 1
97 1 13 GLY H 1 15 LYS H . . 4.200 4.918 4.700 5.055 0.855 6 20 [*****+*-************] 1
98 1 14 PRO HA 1 16 LEU H . . 5.100 3.870 3.690 4.373 . 0 0 "[ . 1 . 2]" 1
99 1 14 PRO HA 1 17 PHE QD . . 4.510 2.304 2.163 2.501 . 0 0 "[ . 1 . 2]" 1
100 1 14 PRO HA 1 18 SER H . . 4.260 4.361 3.785 5.112 0.852 3 1 "[ + . 1 . 2]" 1
101 1 14 PRO QD 1 15 LYS H . . 4.160 2.825 2.527 3.267 . 0 0 "[ . 1 . 2]" 1
102 1 14 PRO HD2 1 15 LYS H . . 4.960 2.897 2.573 3.391 . 0 0 "[ . 1 . 2]" 1
103 1 14 PRO HD3 1 15 LYS H . . 4.960 3.934 3.688 4.273 . 0 0 "[ . 1 . 2]" 1
104 1 15 LYS H 1 15 LYS HA . . 2.400 2.767 2.620 2.881 0.481 5 0 "[ . 1 . 2]" 1
105 1 15 LYS H 1 15 LYS QB . . 3.370 2.529 2.326 2.774 . 0 0 "[ . 1 . 2]" 1
106 1 15 LYS H 1 15 LYS QD . . 5.500 2.991 1.836 4.094 . 0 0 "[ . 1 . 2]" 1
107 1 15 LYS H 1 16 LEU H . . 3.390 2.904 2.656 3.395 0.005 17 0 "[ . 1 . 2]" 1
108 1 15 LYS HA 1 18 SER H . . 2.400 3.636 2.881 4.124 1.724 17 19 [****.***********+**-] 1
109 1 15 LYS QB 1 16 LEU H . . 2.400 2.671 2.027 3.645 1.245 18 2 "[ - 1 . + 2]" 1
110 1 16 LEU H 1 16 LEU QB . . 3.510 2.478 2.404 2.544 . 0 0 "[ . 1 . 2]" 1
111 1 16 LEU H 1 16 LEU QD . . 3.470 2.875 1.829 3.059 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU H 1 16 LEU HG . . 2.710 2.550 2.262 3.519 0.809 17 2 "[ .- 1 . + 2]" 1
113 1 16 LEU H 1 19 LEU H . . 5.130 4.831 4.683 5.003 . 0 0 "[ . 1 . 2]" 1
114 1 16 LEU HA 1 17 PHE H . . 2.400 3.584 3.560 3.604 1.204 7 20 [******+*-***********] 1
115 1 16 LEU HA 1 19 LEU H . . 3.520 3.399 3.188 3.640 0.120 6 0 "[ . 1 . 2]" 1
116 1 16 LEU HA 1 19 LEU QB . . 2.390 2.767 2.525 3.112 0.722 14 4 "[ -** 1 +. 2]" 1
117 1 16 LEU QB 1 17 PHE H . . 2.400 3.598 3.501 3.669 1.269 4 20 [***+************-***] 1
118 1 16 LEU QB 1 17 PHE QD . . 4.860 5.000 4.692 5.126 0.266 18 0 "[ . 1 . 2]" 1
119 1 16 LEU QD 1 17 PHE QD . . 4.180 2.846 2.436 3.149 . 0 0 "[ . 1 . 2]" 1
120 1 16 LEU HG 1 17 PHE H . . 2.400 2.280 2.150 2.506 0.106 6 0 "[ . 1 . 2]" 1
121 1 17 PHE H 1 17 PHE HA . . 2.400 2.814 2.798 2.841 0.441 6 0 "[ . 1 . 2]" 1
122 1 17 PHE H 1 17 PHE QB . . 2.640 2.455 2.393 2.515 . 0 0 "[ . 1 . 2]" 1
123 1 17 PHE H 1 17 PHE QD . . 4.690 3.085 2.292 3.335 . 0 0 "[ . 1 . 2]" 1
124 1 17 PHE HA 1 17 PHE QB . . 2.310 2.434 2.401 2.454 0.144 9 0 "[ . 1 . 2]" 1
125 1 17 PHE HA 1 18 SER H . . 2.400 3.578 3.530 3.628 1.228 15 20 [**************+*-***] 1
126 1 17 PHE HA 1 20 VAL QG . . 2.400 2.113 2.010 2.258 . 0 0 "[ . 1 . 2]" 1
127 1 17 PHE HA 1 21 THR H . . 2.560 3.557 3.351 3.772 1.212 13 20 [************+***-***] 1
128 1 17 PHE QB 1 18 SER H . . 2.400 2.551 2.477 2.642 0.242 14 0 "[ . 1 . 2]" 1
129 1 17 PHE QD 1 18 SER H . . 5.250 4.356 4.175 4.594 . 0 0 "[ . 1 . 2]" 1
130 1 17 PHE QD 1 20 VAL QG . . 2.660 3.109 2.738 3.539 0.879 9 7 "[ * *** +1 .*- 2]" 1
131 1 17 PHE QD 1 21 THR MG . . 4.830 3.572 2.757 4.894 0.064 14 0 "[ . 1 . 2]" 1
132 1 18 SER H 1 18 SER HA . . 2.400 2.788 2.753 2.834 0.434 15 0 "[ . 1 . 2]" 1
133 1 18 SER H 1 18 SER QB . . 3.480 2.452 2.224 2.646 . 0 0 "[ . 1 . 2]" 1
134 1 18 SER H 1 19 LEU H . . 3.760 2.878 2.745 2.951 . 0 0 "[ . 1 . 2]" 1
135 1 18 SER HA 1 19 LEU H . . 2.400 3.607 3.585 3.641 1.241 18 20 [*******-*********+**] 1
136 1 18 SER QB 1 19 LEU H . . 4.150 2.721 2.567 3.556 . 0 0 "[ . 1 . 2]" 1
137 1 19 LEU H 1 19 LEU HA . . 2.490 2.818 2.792 2.842 0.352 14 0 "[ . 1 . 2]" 1
138 1 19 LEU H 1 19 LEU HB2 . . 3.580 2.402 2.356 2.488 . 0 0 "[ . 1 . 2]" 1
139 1 19 LEU H 1 19 LEU QB . . 2.850 2.369 2.326 2.445 . 0 0 "[ . 1 . 2]" 1
140 1 19 LEU H 1 19 LEU HB3 . . 3.580 3.599 3.576 3.618 0.038 15 0 "[ . 1 . 2]" 1
141 1 19 LEU H 1 19 LEU HG . . 3.420 2.395 2.230 2.489 . 0 0 "[ . 1 . 2]" 1
142 1 19 LEU H 1 20 VAL H . . 3.700 2.885 2.799 2.965 . 0 0 "[ . 1 . 2]" 1
143 1 19 LEU HA 1 19 LEU QD . . 3.780 2.134 2.111 2.167 . 0 0 "[ . 1 . 2]" 1
144 1 19 LEU QB 1 20 VAL H . . 4.000 2.632 2.465 2.743 . 0 0 "[ . 1 . 2]" 1
145 1 20 VAL H 1 20 VAL HB . . 3.670 2.929 2.522 3.724 0.054 12 0 "[ . 1 . 2]" 1
146 1 20 VAL H 1 21 THR H . . 3.730 2.808 2.697 3.407 . 0 0 "[ . 1 . 2]" 1
147 1 20 VAL HA 1 22 LYS H . . 4.510 4.542 3.877 6.137 1.627 13 4 "[ . * + * -2]" 1
148 1 20 VAL HB 1 21 THR H . . 4.070 4.015 3.721 4.214 0.144 14 0 "[ . 1 . 2]" 1
149 1 20 VAL QG 1 21 THR H . . 2.450 2.202 1.584 2.396 . 0 0 "[ . 1 . 2]" 1
150 1 20 VAL QG 1 21 THR HB . . 2.400 2.607 2.319 2.903 0.503 19 1 "[ . 1 . +2]" 1
151 1 21 THR H 1 21 THR HA . . 2.460 2.927 2.828 2.964 0.504 18 1 "[ . 1 . + 2]" 1
152 1 21 THR H 1 22 LYS QE . . 4.850 6.015 5.663 6.303 1.453 4 20 [***+*********-******] 1
153 1 21 THR HA 1 21 THR MG . . 3.330 3.250 3.236 3.262 . 0 0 "[ . 1 . 2]" 1
154 1 21 THR HA 1 22 LYS H . . 2.460 2.414 2.026 3.100 0.640 14 2 "[ - . 1 +. 2]" 1
155 1 21 THR HA 1 23 LYS H . . 2.680 3.402 2.973 3.847 1.167 2 17 "[*+*** ****-***** **]" 1
156 1 21 THR MG 1 22 LYS H . . 4.560 4.121 3.453 4.347 . 0 0 "[ . 1 . 2]" 1
157 1 22 LYS H 1 22 LYS HA . . 2.400 2.820 2.540 2.972 0.572 10 5 "[ . + * * - *2]" 1
158 1 22 LYS H 1 22 LYS QB . . 3.830 2.495 2.338 2.967 . 0 0 "[ . 1 . 2]" 1
159 1 22 LYS H 1 22 LYS QG . . 2.540 2.206 1.709 3.008 0.468 10 0 "[ . 1 . 2]" 1
160 1 22 LYS H 1 23 LYS H . . 4.230 2.687 1.864 3.455 . 0 0 "[ . 1 . 2]" 1
161 1 22 LYS HA 1 23 LYS H . . 3.420 3.444 3.130 3.585 0.165 16 0 "[ . 1 . 2]" 1
162 1 23 LYS H 1 23 LYS HB2 . . 3.760 2.899 2.187 3.988 0.228 5 0 "[ . 1 . 2]" 1
163 1 23 LYS H 1 23 LYS QB . . 3.250 2.534 2.112 3.459 0.209 20 0 "[ . 1 . 2]" 1
164 1 23 LYS H 1 23 LYS HB3 . . 3.760 2.957 2.232 4.121 0.361 20 0 "[ . 1 . 2]" 1
165 1 23 LYS H 1 23 LYS QG . . 4.390 3.857 2.647 4.514 0.124 13 0 "[ . 1 . 2]" 1
166 1 23 LYS H 1 24 SER H . . 4.540 3.004 2.196 4.265 . 0 0 "[ . 1 . 2]" 1
167 1 24 SER H 1 24 SER QB . . 2.400 2.625 2.302 2.991 0.591 6 5 "[ *+ *1 - *]" 1
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