NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621784 |
6b5w   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6b5w
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 153
_Distance_constraint_stats_list.Viol_count 530
_Distance_constraint_stats_list.Viol_total 5977.245
_Distance_constraint_stats_list.Viol_max 2.917
_Distance_constraint_stats_list.Viol_rms 0.3096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0977
_Distance_constraint_stats_list.Viol_average_violations_only 0.5639
_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 GLY 6.400 1.630 3 4 "[ + .* - . *2]"
1 2 VAL 38.574 2.917 4 20 [***+*-**************]
1 3 GLY 6.644 0.601 19 2 "[ .- 1 . +2]"
1 4 PHE 56.182 2.286 19 17 "[*** *-******* *** +*]"
1 5 GLY 23.543 1.228 17 15 "[** **** *1*-****+ *2]"
1 6 ARG 151.529 2.917 4 20 [***+*******-********]
1 7 PRO 27.663 1.994 18 14 "[-***. ** 1 ******+*2]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 35.762 1.994 18 14 "[** *. ** * -*****+*2]"
1 10 ILE 4.274 0.788 10 2 "[ . + - . 2]"
1 11 LEU 3.800 1.121 11 3 "[ - . * 1+ . 2]"
1 12 THR 6.486 1.261 1 3 "[+ . * . -]"
1 13 GLN 24.675 2.563 6 13 "[*** .+** ** **. - **]"
1 14 GLU 1.686 0.533 19 1 "[ . 1 . +2]"
1 15 GLN 40.027 2.286 19 16 "[*** **-**1*** *** +*]"
1 16 ALA 29.562 2.563 6 18 "[*****+***** **-****2]"
1 17 LYS 45.591 2.354 4 15 "[***+**-**1 * ***** 2]"
1 18 PRO 37.752 2.497 10 9 "[*- ** + ** . * *2]"
1 19 MET 17.733 2.347 10 11 "[ ** ** - +* * * * *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 1 GLY H1 1 1 GLY QA . . 4.070 2.461 2.343 2.526 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY H1 1 13 GLN QB . . 5.500 4.639 2.454 7.130 1.630 3 4 "[ + .* - . *2]" 1
3 1 1 GLY H1 1 16 ALA MB . . 3.880 3.169 2.385 3.950 0.070 20 0 "[ . 1 . 2]" 1
4 1 1 GLY QA 1 2 VAL H . . 2.850 2.504 2.173 2.993 0.143 10 0 "[ . 1 . 2]" 1
5 1 1 GLY QA 1 2 VAL HB . . 5.500 4.563 3.950 5.472 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY QA 1 2 VAL QG . . 4.250 3.789 3.170 4.295 0.045 7 0 "[ . 1 . 2]" 1
7 1 1 GLY QA 1 13 GLN QB . . 5.500 2.876 1.846 4.441 . 0 0 "[ . 1 . 2]" 1
8 1 1 GLY QA 1 13 GLN QG . . 5.500 3.471 2.002 5.930 0.430 6 0 "[ . 1 . 2]" 1
9 1 1 GLY QA 1 16 ALA MB . . 2.880 2.489 2.018 3.242 0.362 15 0 "[ . 1 . 2]" 1
10 1 2 VAL H 1 2 VAL HB . . 3.510 3.373 2.448 3.821 0.311 13 0 "[ . 1 . 2]" 1
11 1 2 VAL H 1 2 VAL QG . . 3.620 2.404 2.072 2.682 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 2 VAL QG . . 2.890 2.303 2.156 2.416 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL HA 1 3 GLY H . . 3.030 2.298 2.075 3.229 0.199 13 0 "[ . 1 . 2]" 1
14 1 2 VAL HB 1 3 GLY H . . 5.480 4.192 3.841 4.410 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL QG 1 3 GLY H . . 3.490 2.762 1.973 3.838 0.348 9 0 "[ . 1 . 2]" 1
16 1 2 VAL QG 1 4 PHE H . . 5.500 5.036 4.289 6.078 0.578 9 1 "[ . +1 . 2]" 1
17 1 2 VAL QG 1 6 ARG H . . 5.500 7.046 5.858 8.417 2.917 4 19 "[***+*-** ***********]" 1
18 1 2 VAL QG 1 17 LYS H . . 5.500 3.161 1.951 3.720 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL QG 1 17 LYS QE . . 5.210 5.018 3.369 6.366 1.156 9 3 "[ . +1 -. * 2]" 1
20 1 3 GLY H 1 4 PHE H . . 4.600 4.603 4.283 4.703 0.103 7 0 "[ . 1 . 2]" 1
21 1 3 GLY HA2 1 4 PHE H . . 2.720 2.933 2.680 3.321 0.601 19 2 "[ .- 1 . +2]" 1
22 1 3 GLY HA2 1 4 PHE QD . . 5.500 4.284 3.338 5.903 0.403 14 0 "[ . 1 . 2]" 1
23 1 4 PHE H 1 4 PHE HA . . 2.970 2.933 2.795 2.987 0.017 18 0 "[ . 1 . 2]" 1
24 1 4 PHE H 1 4 PHE QB . . 3.200 2.935 2.334 3.243 0.043 16 0 "[ . 1 . 2]" 1
25 1 4 PHE H 1 5 GLY H . . 5.050 4.454 4.318 4.605 . 0 0 "[ . 1 . 2]" 1
26 1 4 PHE H 1 17 LYS QB . . 3.870 3.340 1.995 4.564 0.694 7 4 "[* .-+ *1 . 2]" 1
27 1 4 PHE H 1 17 LYS QE . . 4.660 3.041 1.777 6.071 1.411 9 1 "[ . +1 . 2]" 1
28 1 4 PHE H 1 17 LYS QG . . 4.830 3.725 1.813 6.176 1.346 9 1 "[ . +1 . 2]" 1
29 1 4 PHE H 1 18 PRO QD . . 5.500 5.489 4.284 6.669 1.169 6 3 "[ .+ * . -2]" 1
30 1 4 PHE HA 1 5 GLY H . . 2.660 2.342 2.108 2.598 . 0 0 "[ . 1 . 2]" 1
31 1 4 PHE QB 1 4 PHE QE . . 4.060 3.951 3.890 3.983 . 0 0 "[ . 1 . 2]" 1
32 1 4 PHE QB 1 5 GLY H . . 3.850 2.605 2.211 3.587 . 0 0 "[ . 1 . 2]" 1
33 1 4 PHE QB 1 5 GLY QA . . 5.100 4.026 3.785 4.269 . 0 0 "[ . 1 . 2]" 1
34 1 4 PHE QD 1 5 GLY QA . . 4.980 3.595 2.965 4.528 . 0 0 "[ . 1 . 2]" 1
35 1 4 PHE QD 1 15 GLN QB . . 5.210 4.122 2.549 5.283 0.073 9 0 "[ . 1 . 2]" 1
36 1 4 PHE QD 1 15 GLN QG . . 5.500 4.406 2.584 5.898 0.398 19 0 "[ . 1 . 2]" 1
37 1 4 PHE QD 1 17 LYS QE . . 4.910 3.691 2.482 5.786 0.876 16 1 "[ . 1 .+ 2]" 1
38 1 4 PHE QE 1 5 GLY H . . 5.500 5.125 3.667 5.993 0.493 8 0 "[ . 1 . 2]" 1
39 1 4 PHE QE 1 15 GLN QB . . 5.320 5.949 3.485 7.172 1.852 9 15 "[*** **-*+1 ** *** **]" 1
40 1 4 PHE QE 1 15 GLN QG . . 5.500 6.029 2.492 7.786 2.286 19 14 "[** *** *1**- *** +*]" 1
41 1 5 GLY H 1 6 ARG H . . 3.470 3.608 2.296 4.400 0.930 5 8 "[ *+ * *1 -* .* *2]" 1
42 1 5 GLY H 1 6 ARG QG . . 5.500 5.264 4.275 5.845 0.345 7 0 "[ . 1 . 2]" 1
43 1 5 GLY H 1 16 ALA MB . . 4.860 5.264 4.382 5.857 0.997 5 9 "[** +* *1* *- * 2]" 1
44 1 5 GLY QA 1 6 ARG H . . 3.660 2.307 2.002 2.905 . 0 0 "[ . 1 . 2]" 1
45 1 5 GLY QA 1 17 LYS H . . 5.070 5.078 3.838 6.298 1.228 17 2 "[ . 1 - + 2]" 1
46 1 5 GLY QA 1 17 LYS QE . . 5.420 4.336 2.873 6.335 0.915 15 1 "[ . 1 + 2]" 1
47 1 6 ARG H 1 6 ARG QB . . 3.340 2.776 2.260 3.293 . 0 0 "[ . 1 . 2]" 1
48 1 6 ARG H 1 6 ARG QD . . 5.500 3.702 2.123 4.423 . 0 0 "[ . 1 . 2]" 1
49 1 6 ARG H 1 6 ARG QG . . 3.170 2.237 1.797 2.822 . 0 0 "[ . 1 . 2]" 1
50 1 6 ARG H 1 6 ARG QH1 . . 5.500 5.690 4.358 6.517 1.017 6 7 "[ * *+ 1- *** 2]" 1
51 1 6 ARG H 1 15 GLN HA . . 5.500 4.530 3.293 5.477 . 0 0 "[ . 1 . 2]" 1
52 1 6 ARG H 1 15 GLN QB . . 5.370 4.744 2.944 6.446 1.076 8 3 "[ . + 1 -* . 2]" 1
53 1 6 ARG H 1 16 ALA MB . . 4.460 4.334 3.660 5.313 0.853 16 3 "[ . - 1 .+ *2]" 1
54 1 6 ARG H 1 17 LYS H . . 5.500 5.353 4.400 6.510 1.010 16 3 "[ *. - 1 .+ 2]" 1
55 1 6 ARG H 1 17 LYS HA . . 4.030 4.048 3.593 5.197 1.167 16 3 "[ *. - 1 .+ 2]" 1
56 1 6 ARG H 1 17 LYS QE . . 5.500 6.058 4.758 7.854 2.354 4 9 "[ *-+* **1 * ** 2]" 1
57 1 6 ARG H 1 18 PRO QD . . 4.790 3.830 2.720 5.245 0.455 17 0 "[ . 1 . 2]" 1
58 1 6 ARG HA 1 6 ARG QH1 . . 5.300 5.875 4.170 6.765 1.465 3 13 "[- +**** 1* **.* ***]" 1
59 1 6 ARG QB 1 6 ARG QH1 . . 4.660 3.646 2.063 4.649 . 0 0 "[ . 1 . 2]" 1
60 1 6 ARG QB 1 7 PRO QD . . 3.470 2.114 1.935 2.627 . 0 0 "[ . 1 . 2]" 1
61 1 6 ARG QB 1 16 ALA MB . . 5.500 4.878 4.219 5.620 0.120 19 0 "[ . 1 . 2]" 1
62 1 6 ARG QB 1 18 PRO HA . . 5.500 5.504 4.042 7.997 2.497 10 6 "[ - ** + . * *2]" 1
63 1 6 ARG QD 1 6 ARG QH1 . . 3.350 2.122 1.898 2.303 . 0 0 "[ . 1 . 2]" 1
64 1 6 ARG QD 1 16 ALA MB . . 4.670 3.698 2.105 5.949 1.279 3 3 "[ +-. 1 *. 2]" 1
65 1 6 ARG QD 1 18 PRO HA . . 3.790 3.623 2.094 6.159 2.369 10 4 "[ * . + -* . 2]" 1
66 1 6 ARG QD 1 18 PRO QB . . 5.500 3.756 2.383 5.550 0.050 13 0 "[ . 1 . 2]" 1
67 1 6 ARG QG 1 6 ARG QH1 . . 3.580 3.424 2.286 4.064 0.484 6 0 "[ . 1 . 2]" 1
68 1 6 ARG QG 1 7 PRO QD . . 4.900 3.818 3.002 4.350 . 0 0 "[ . 1 . 2]" 1
69 1 6 ARG QG 1 9 SER H . . 5.500 5.861 4.512 7.359 1.859 7 9 "[* . + * *-.****2]" 1
70 1 6 ARG QG 1 16 ALA MB . . 3.820 3.554 2.363 4.908 1.088 19 4 "[ . - * . *+2]" 1
71 1 6 ARG QG 1 18 PRO HA . . 3.650 3.726 2.197 6.021 2.371 10 6 "[ - ** + . * *2]" 1
72 1 6 ARG QG 1 18 PRO QB . . 4.940 3.660 2.329 5.226 0.286 10 0 "[ . 1 . 2]" 1
73 1 6 ARG QG 1 18 PRO QD . . 3.890 3.041 2.235 4.022 0.132 9 0 "[ . 1 . 2]" 1
74 1 6 ARG QG 1 19 MET H . . 5.500 5.528 3.804 7.847 2.347 10 7 "[ -* ** + . * *2]" 1
75 1 6 ARG QH1 1 7 PRO QD . . 5.460 5.103 3.714 6.626 1.166 4 5 "[ *+. 1 .* *-2]" 1
76 1 6 ARG QH1 1 18 PRO HA . . 4.630 4.425 2.069 7.001 2.371 10 5 "[ - ** + . * 2]" 1
77 1 6 ARG QH1 1 18 PRO QB . . 5.500 4.138 2.428 6.115 0.615 1 1 "[+ . 1 . 2]" 1
78 1 7 PRO HA 1 7 PRO QG . . 3.860 3.393 2.648 3.536 . 0 0 "[ . 1 . 2]" 1
79 1 7 PRO HA 1 8 ASP H . . 3.460 2.241 2.076 2.510 . 0 0 "[ . 1 . 2]" 1
80 1 7 PRO HB2 1 7 PRO QG . . 2.400 2.241 2.150 2.346 . 0 0 "[ . 1 . 2]" 1
81 1 7 PRO HB2 1 8 ASP H . . 5.110 3.323 2.700 4.054 . 0 0 "[ . 1 . 2]" 1
82 1 7 PRO HB2 1 9 SER HA . . 5.500 5.157 3.872 6.348 0.848 7 2 "[ . + 1 - . 2]" 1
83 1 7 PRO HB3 1 7 PRO QD . . 3.050 2.914 2.640 3.589 0.539 18 3 "[- . 1 *. + 2]" 1
84 1 7 PRO HB3 1 7 PRO QG . . 2.400 2.268 2.203 2.346 . 0 0 "[ . 1 . 2]" 1
85 1 7 PRO QG 1 9 SER H . . 5.500 5.910 4.431 7.494 1.994 18 12 "[** *. ** 1 *****-+ 2]" 1
86 1 7 PRO QG 1 9 SER HA . . 5.500 5.768 4.314 7.035 1.535 18 6 "[* . * 1 - *.* + 2]" 1
87 1 8 ASP H 1 9 SER H . . 4.690 4.432 3.796 4.646 . 0 0 "[ . 1 . 2]" 1
88 1 8 ASP HA 1 9 SER H . . 3.140 2.236 2.088 2.391 . 0 0 "[ . 1 . 2]" 1
89 1 8 ASP QB 1 9 SER H . . 4.990 3.669 3.147 4.054 . 0 0 "[ . 1 . 2]" 1
90 1 8 ASP QB 1 16 ALA MB . . 4.650 2.301 2.027 2.999 . 0 0 "[ . 1 . 2]" 1
91 1 9 SER H 1 9 SER QB . . 3.480 2.498 2.298 2.916 . 0 0 "[ . 1 . 2]" 1
92 1 9 SER H 1 10 ILE H . . 3.020 2.749 2.047 3.183 0.163 3 0 "[ . 1 . 2]" 1
93 1 9 SER H 1 10 ILE HG13 . . 5.500 4.405 3.592 6.288 0.788 10 1 "[ . + . 2]" 1
94 1 9 SER QB 1 10 ILE H . . 4.520 3.092 1.901 3.806 . 0 0 "[ . 1 . 2]" 1
95 1 9 SER QB 1 10 ILE MD . . 4.900 4.155 2.691 5.282 0.382 3 0 "[ . 1 . 2]" 1
96 1 9 SER QB 1 10 ILE HG12 . . 5.470 4.106 3.173 4.991 . 0 0 "[ . 1 . 2]" 1
97 1 9 SER QB 1 10 ILE HG13 . . 5.140 3.287 2.341 5.585 0.445 13 0 "[ . 1 . 2]" 1
98 1 10 ILE H 1 10 ILE HA . . 3.090 2.942 2.822 3.005 . 0 0 "[ . 1 . 2]" 1
99 1 10 ILE H 1 10 ILE HB . . 3.230 2.608 2.286 3.889 0.659 13 1 "[ . 1 + . 2]" 1
100 1 10 ILE H 1 10 ILE MD . . 4.920 3.773 3.415 4.377 . 0 0 "[ . 1 . 2]" 1
101 1 10 ILE H 1 10 ILE HG12 . . 4.240 3.702 2.518 4.385 0.145 17 0 "[ . 1 . 2]" 1
102 1 10 ILE H 1 10 ILE HG13 . . 3.800 2.704 1.852 3.903 0.103 10 0 "[ . 1 . 2]" 1
103 1 10 ILE HA 1 10 ILE MD . . 3.900 3.794 2.144 4.149 0.249 13 0 "[ . 1 . 2]" 1
104 1 10 ILE HA 1 10 ILE HG12 . . 4.090 2.699 2.388 3.807 . 0 0 "[ . 1 . 2]" 1
105 1 10 ILE HA 1 10 ILE HG13 . . 3.430 3.038 2.653 3.712 0.282 10 0 "[ . 1 . 2]" 1
106 1 10 ILE HA 1 10 ILE MG . . 3.140 2.398 2.179 2.602 . 0 0 "[ . 1 . 2]" 1
107 1 10 ILE HB 1 10 ILE MD . . 3.460 2.421 2.258 3.302 . 0 0 "[ . 1 . 2]" 1
108 1 11 LEU HA 1 11 LEU QD . . 3.480 2.331 1.997 3.102 . 0 0 "[ . 1 . 2]" 1
109 1 11 LEU HA 1 12 THR H . . 3.440 2.232 2.021 2.875 . 0 0 "[ . 1 . 2]" 1
110 1 11 LEU QB 1 11 LEU QD . . 2.850 1.986 1.904 2.102 . 0 0 "[ . 1 . 2]" 1
111 1 11 LEU QB 1 12 THR H . . 4.730 3.265 1.857 4.007 . 0 0 "[ . 1 . 2]" 1
112 1 11 LEU QD 1 12 THR H . . 4.320 3.108 1.890 4.238 . 0 0 "[ . 1 . 2]" 1
113 1 11 LEU QD 1 13 GLN QB . . 5.490 4.226 2.393 6.437 0.947 11 1 "[ . 1+ . 2]" 1
114 1 11 LEU QD 1 13 GLN QE . . 5.500 4.427 2.893 6.352 0.852 7 2 "[ - . + 1 . 2]" 1
115 1 11 LEU QD 1 13 GLN QG . . 5.010 3.384 2.228 6.131 1.121 11 1 "[ . 1+ . 2]" 1
116 1 12 THR H 1 12 THR MG . . 3.990 3.483 2.221 4.028 0.038 11 0 "[ . 1 . 2]" 1
117 1 12 THR HA 1 12 THR MG . . 3.400 2.460 2.209 3.289 . 0 0 "[ . 1 . 2]" 1
118 1 12 THR HA 1 13 GLN QG . . 5.500 4.636 4.125 5.886 0.386 1 0 "[ . 1 . 2]" 1
119 1 12 THR HB 1 13 GLN QG . . 5.500 5.077 4.186 6.761 1.261 1 2 "[+ . 1 . -]" 1
120 1 12 THR MG 1 13 GLN QB . . 5.370 4.994 3.217 5.975 0.605 10 1 "[ . + . 2]" 1
121 1 12 THR MG 1 13 GLN QG . . 5.070 4.661 2.435 5.886 0.816 1 2 "[+ . - . 2]" 1
122 1 13 GLN QB 1 13 GLN QG . . 2.400 2.034 1.947 2.134 . 0 0 "[ . 1 . 2]" 1
123 1 13 GLN QB 1 14 GLU H . . 5.120 2.834 2.075 3.848 . 0 0 "[ . 1 . 2]" 1
124 1 13 GLN QG 1 14 GLU H . . 4.800 4.158 3.546 4.812 0.012 19 0 "[ . 1 . 2]" 1
125 1 13 GLN QG 1 16 ALA MB . . 5.160 5.390 4.092 7.723 2.563 6 8 "[ ** .+ * 1* **. - 2]" 1
126 1 14 GLU H 1 14 GLU QB . . 3.270 2.379 2.015 2.772 . 0 0 "[ . 1 . 2]" 1
127 1 14 GLU H 1 14 GLU QG . . 4.350 2.951 2.051 4.377 0.027 19 0 "[ . 1 . 2]" 1
128 1 14 GLU HA 1 15 GLN H . . 3.910 3.204 2.049 3.624 . 0 0 "[ . 1 . 2]" 1
129 1 14 GLU QB 1 15 GLN H . . 3.280 2.921 1.978 3.656 0.376 9 0 "[ . 1 . 2]" 1
130 1 14 GLU QB 1 15 GLN QE . . 5.500 4.209 2.457 6.033 0.533 19 1 "[ . 1 . +2]" 1
131 1 16 ALA HA 1 17 LYS H . . 2.840 2.307 2.038 2.545 . 0 0 "[ . 1 . 2]" 1
132 1 16 ALA MB 1 17 LYS H . . 3.480 2.552 2.063 3.108 . 0 0 "[ . 1 . 2]" 1
133 1 17 LYS H 1 17 LYS QB . . 3.270 2.224 2.047 2.503 . 0 0 "[ . 1 . 2]" 1
134 1 17 LYS H 1 17 LYS QG . . 3.970 3.554 2.463 4.146 0.176 10 0 "[ . 1 . 2]" 1
135 1 17 LYS H 1 17 LYS QZ . . 5.500 5.439 4.581 5.921 0.421 9 0 "[ . 1 . 2]" 1
136 1 17 LYS H 1 18 PRO QD . . 5.500 4.453 4.287 4.565 . 0 0 "[ . 1 . 2]" 1
137 1 17 LYS HA 1 17 LYS QE . . 4.350 3.234 1.908 4.378 0.028 15 0 "[ . 1 . 2]" 1
138 1 17 LYS QB 1 18 PRO QD . . 3.280 3.084 2.127 3.721 0.441 20 0 "[ . 1 . 2]" 1
139 1 17 LYS HD3 1 17 LYS QG . . 2.470 2.283 2.151 2.493 0.023 1 0 "[ . 1 . 2]" 1
140 1 17 LYS QE 1 18 PRO QD . . 5.500 3.401 1.872 4.845 . 0 0 "[ . 1 . 2]" 1
141 1 17 LYS QG 1 18 PRO QD . . 4.040 2.695 1.969 3.953 . 0 0 "[ . 1 . 2]" 1
142 1 18 PRO HA 1 18 PRO HG2 . . 4.010 3.856 3.761 3.962 . 0 0 "[ . 1 . 2]" 1
143 1 18 PRO HA 1 19 MET H . . 2.570 2.270 2.044 2.641 0.071 6 0 "[ . 1 . 2]" 1
144 1 18 PRO QB 1 18 PRO HG2 . . 2.400 2.299 2.218 2.425 0.025 8 0 "[ . 1 . 2]" 1
145 1 18 PRO QB 1 18 PRO HG3 . . 2.400 2.253 2.201 2.338 . 0 0 "[ . 1 . 2]" 1
146 1 18 PRO QB 1 19 MET H . . 4.240 2.868 2.164 3.866 . 0 0 "[ . 1 . 2]" 1
147 1 18 PRO QD 1 18 PRO HG3 . . 2.590 2.210 2.164 2.292 . 0 0 "[ . 1 . 2]" 1
148 1 18 PRO QD 1 19 MET H . . 5.500 4.840 4.477 4.967 . 0 0 "[ . 1 . 2]" 1
149 1 18 PRO HG2 1 19 MET H . . 5.500 4.682 3.813 5.786 0.286 18 0 "[ . 1 . 2]" 1
150 1 19 MET H 1 19 MET ME . . 5.500 4.578 2.478 5.924 0.424 15 0 "[ . 1 . 2]" 1
151 1 19 MET H 1 19 MET HG3 . . 5.220 3.894 2.550 4.775 . 0 0 "[ . 1 . 2]" 1
152 1 19 MET HA 1 19 MET ME . . 4.100 4.035 2.220 4.632 0.532 8 1 "[ . + 1 . 2]" 1
153 1 19 MET QB 1 19 MET ME . . 2.400 2.429 2.041 3.617 1.217 15 3 "[ . 1- * + 2]" 1
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