NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379261 |
1hu5   |
5037 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hu5
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 159
_Distance_constraint_stats_list.Viol_count 1506
_Distance_constraint_stats_list.Viol_total 8850.848
_Distance_constraint_stats_list.Viol_max 1.215
_Distance_constraint_stats_list.Viol_rms 0.2156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1392
_Distance_constraint_stats_list.Viol_average_violations_only 0.2939
_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 3 LEU 8.352 0.241 3 0 "[ . 1 . 2]"
1 4 ARG 37.768 0.911 14 20 [*************+*****-]
1 5 ARG 35.362 0.911 14 20 [*************+*****-]
1 6 ILE 39.648 0.621 11 20 [-*********+*********]
1 7 ILE 59.205 1.215 17 20 [**************-*+***]
1 8 ARG 44.473 0.524 19 2 "[ .- 1 . +2]"
1 9 LYS 45.601 0.524 19 2 "[ .- 1 . +2]"
1 10 ILE 39.155 0.656 18 20 [**********-******+**]
1 11 ILE 63.128 0.741 11 20 [***-******+*********]
1 12 HIS 51.796 0.741 11 20 [**********+**-******]
1 13 ILE 59.387 0.570 19 20 [*************-****+*]
1 14 ILE 42.708 0.867 4 20 [***+**-*************]
1 15 LYS 77.437 0.867 4 20 [***+****************]
1 16 LYS 57.126 0.725 14 20 [*************+******]
1 17 TYR 27.041 0.725 14 20 [*-***********+******]
1 18 GLY 6.651 0.236 14 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 3 LEU H 1 3 LEU HA . . 3.140 2.758 2.215 2.939 . 0 0 "[ . 1 . 2]" 1
2 1 3 LEU HA 1 3 LEU MD1 . . 3.550 2.430 1.907 2.733 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU HA 1 3 LEU MD2 . . 3.770 2.143 1.944 3.043 . 0 0 "[ . 1 . 2]" 1
4 1 3 LEU HA 1 4 ARG H . . 3.240 3.350 3.275 3.480 0.240 20 0 "[ . 1 . 2]" 1
5 1 3 LEU HA 1 6 ILE H . . 3.050 3.212 3.095 3.291 0.241 3 0 "[ . 1 . 2]" 1
6 1 3 LEU HA 1 6 ILE HB . . 2.620 2.700 2.663 2.770 0.150 5 0 "[ . 1 . 2]" 1
7 1 3 LEU HA 1 6 ILE MD . . 4.050 2.481 2.271 2.731 . 0 0 "[ . 1 . 2]" 1
8 1 3 LEU HA 1 7 ILE H . . 4.380 4.445 4.403 4.473 0.093 12 0 "[ . 1 . 2]" 1
9 1 4 ARG H 1 4 ARG HA . . 2.430 2.755 2.725 2.771 0.341 6 0 "[ . 1 . 2]" 1
10 1 4 ARG H 1 4 ARG QB . . 3.310 2.432 2.299 2.739 . 0 0 "[ . 1 . 2]" 1
11 1 4 ARG H 1 4 ARG QD . . 5.790 3.995 3.303 4.316 . 0 0 "[ . 1 . 2]" 1
12 1 4 ARG H 1 4 ARG HG2 . . 2.710 2.314 1.882 2.655 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG H 1 4 ARG HG3 . . 3.210 2.956 1.851 3.342 0.132 16 0 "[ . 1 . 2]" 1
14 1 4 ARG H 1 5 ARG H . . 2.800 2.893 2.807 2.934 0.134 8 0 "[ . 1 . 2]" 1
15 1 4 ARG H 1 6 ILE H . . 4.420 3.777 3.706 3.896 . 0 0 "[ . 1 . 2]" 1
16 1 4 ARG HA 1 5 ARG H . . 2.740 3.648 3.638 3.651 0.911 14 20 [*************+*****-] 1
17 1 4 ARG HA 1 7 ILE H . . 2.990 3.424 3.384 3.437 0.447 19 0 "[ . 1 . 2]" 1
18 1 5 ARG H 1 5 ARG HA . . 2.590 2.701 2.674 2.730 0.140 5 0 "[ . 1 . 2]" 1
19 1 5 ARG H 1 5 ARG HG2 . . 2.960 3.021 3.012 3.033 0.073 16 0 "[ . 1 . 2]" 1
20 1 5 ARG H 1 5 ARG HG3 . . 3.080 1.943 1.937 2.044 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 6 ILE H . . 2.680 2.773 2.705 2.832 0.152 3 0 "[ . 1 . 2]" 1
22 1 5 ARG HA 1 5 ARG QD . . 4.580 4.041 3.965 4.137 . 0 0 "[ . 1 . 2]" 1
23 1 5 ARG HA 1 5 ARG HG2 . . 2.770 2.484 2.405 2.507 . 0 0 "[ . 1 . 2]" 1
24 1 5 ARG HA 1 5 ARG HG3 . . 3.050 3.138 3.124 3.157 0.107 20 0 "[ . 1 . 2]" 1
25 1 5 ARG HA 1 6 ILE H . . 3.450 3.539 3.534 3.550 0.100 17 0 "[ . 1 . 2]" 1
26 1 5 ARG HA 1 8 ARG H . . 3.170 3.496 3.470 3.527 0.357 17 0 "[ . 1 . 2]" 1
27 1 5 ARG QB 1 6 ILE H . . 3.560 2.881 2.841 2.900 . 0 0 "[ . 1 . 2]" 1
28 1 6 ILE H 1 6 ILE HA . . 2.520 2.811 2.804 2.822 0.302 18 0 "[ . 1 . 2]" 1
29 1 6 ILE H 1 6 ILE HB . . 2.400 2.430 2.392 2.445 0.045 15 0 "[ . 1 . 2]" 1
30 1 6 ILE H 1 6 ILE MD . . 4.390 3.767 3.748 3.845 . 0 0 "[ . 1 . 2]" 1
31 1 6 ILE H 1 6 ILE QG . . 2.400 2.119 2.093 2.220 . 0 0 "[ . 1 . 2]" 1
32 1 6 ILE H 1 6 ILE MG . . 3.920 3.710 3.704 3.712 . 0 0 "[ . 1 . 2]" 1
33 1 6 ILE H 1 7 ILE H . . 2.520 2.703 2.666 2.719 0.199 6 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 8 ARG H . . 3.610 3.936 3.867 4.002 0.392 11 0 "[ . 1 . 2]" 1
35 1 6 ILE HA 1 6 ILE HB . . 2.400 3.020 3.020 3.021 0.621 11 20 [-*********+*********] 1
36 1 6 ILE HA 1 6 ILE MD . . 3.920 3.625 3.549 3.648 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE HA 1 6 ILE QG . . 2.430 2.331 2.291 2.347 . 0 0 "[ . 1 . 2]" 1
38 1 6 ILE HA 1 9 LYS H . . 2.930 2.697 2.612 3.077 0.147 18 0 "[ . 1 . 2]" 1
39 1 6 ILE HB 1 7 ILE H . . 2.400 2.499 2.474 2.531 0.131 17 0 "[ . 1 . 2]" 1
40 1 7 ILE H 1 7 ILE HA . . 2.430 2.702 2.694 2.711 0.281 8 0 "[ . 1 . 2]" 1
41 1 7 ILE H 1 7 ILE HB . . 2.400 2.030 2.024 2.035 . 0 0 "[ . 1 . 2]" 1
42 1 7 ILE H 1 7 ILE MD . . 3.740 4.042 4.036 4.061 0.321 18 0 "[ . 1 . 2]" 1
43 1 7 ILE H 1 7 ILE QG . . 2.400 3.597 3.573 3.615 1.215 17 20 [**************-*+***] 1
44 1 7 ILE H 1 7 ILE MG . . 3.460 2.890 2.872 2.916 . 0 0 "[ . 1 . 2]" 1
45 1 7 ILE HA 1 7 ILE QG . . 2.710 2.499 2.479 2.505 . 0 0 "[ . 1 . 2]" 1
46 1 7 ILE HA 1 9 LYS H . . 3.760 4.065 3.645 4.243 0.483 19 0 "[ . 1 . 2]" 1
47 1 7 ILE MD 1 8 ARG HA . . 3.680 3.776 3.726 3.805 0.125 8 0 "[ . 1 . 2]" 1
48 1 7 ILE MG 1 8 ARG HA . . 4.300 3.135 3.077 3.224 . 0 0 "[ . 1 . 2]" 1
49 1 8 ARG H 1 8 ARG HA . . 2.400 2.879 2.842 2.886 0.486 6 0 "[ . 1 . 2]" 1
50 1 8 ARG H 1 8 ARG QD . . 6.100 3.822 3.714 4.337 . 0 0 "[ . 1 . 2]" 1
51 1 8 ARG H 1 8 ARG HG3 . . 3.210 1.949 1.788 2.954 . 0 0 "[ . 1 . 2]" 1
52 1 8 ARG H 1 9 LYS H . . 2.550 2.214 2.143 2.504 . 0 0 "[ . 1 . 2]" 1
53 1 8 ARG HA 1 9 LYS H . . 2.960 3.443 3.338 3.484 0.524 19 2 "[ .- 1 . +2]" 1
54 1 8 ARG HA 1 11 ILE H . . 3.170 3.454 3.412 3.513 0.343 19 0 "[ . 1 . 2]" 1
55 1 8 ARG QB 1 9 LYS H . . 3.520 3.376 3.212 3.807 0.287 18 0 "[ . 1 . 2]" 1
56 1 8 ARG HG3 1 9 LYS H . . 3.330 3.488 2.720 3.631 0.301 5 0 "[ . 1 . 2]" 1
57 1 9 LYS H 1 9 LYS HA . . 2.620 2.827 2.822 2.837 0.217 19 0 "[ . 1 . 2]" 1
58 1 9 LYS H 1 9 LYS QB . . 3.280 2.194 2.161 2.223 . 0 0 "[ . 1 . 2]" 1
59 1 9 LYS H 1 9 LYS HG3 . . 5.340 3.410 2.670 4.430 . 0 0 "[ . 1 . 2]" 1
60 1 9 LYS H 1 10 ILE H . . 2.520 2.515 2.480 2.530 0.010 18 0 "[ . 1 . 2]" 1
61 1 9 LYS H 1 10 ILE MG . . 4.980 4.315 4.223 4.379 . 0 0 "[ . 1 . 2]" 1
62 1 9 LYS H 1 11 ILE H . . 4.170 4.630 4.595 4.655 0.485 18 0 "[ . 1 . 2]" 1
63 1 9 LYS HA 1 9 LYS HG3 . . 3.520 2.820 2.266 3.549 0.029 18 0 "[ . 1 . 2]" 1
64 1 9 LYS HA 1 10 ILE H . . 3.420 3.532 3.530 3.533 0.113 9 0 "[ . 1 . 2]" 1
65 1 9 LYS HA 1 11 ILE H . . 5.190 4.755 4.742 4.777 . 0 0 "[ . 1 . 2]" 1
66 1 9 LYS HA 1 12 HIS H . . 2.990 3.270 3.268 3.277 0.287 18 0 "[ . 1 . 2]" 1
67 1 9 LYS HA 1 12 HIS QB . . 2.740 2.019 2.013 2.032 . 0 0 "[ . 1 . 2]" 1
68 1 9 LYS HA 1 12 HIS HD2 . . 4.790 4.975 4.970 4.993 0.203 11 0 "[ . 1 . 2]" 1
69 1 9 LYS HA 1 13 ILE H . . 3.950 3.472 3.461 3.552 . 0 0 "[ . 1 . 2]" 1
70 1 10 ILE H 1 10 ILE MD . . 3.990 3.519 3.509 3.522 . 0 0 "[ . 1 . 2]" 1
71 1 10 ILE H 1 10 ILE HG12 . . 2.400 2.569 2.540 2.648 0.248 18 0 "[ . 1 . 2]" 1
72 1 10 ILE H 1 10 ILE HG13 . . 2.710 1.774 1.763 1.777 . 0 0 "[ . 1 . 2]" 1
73 1 10 ILE H 1 10 ILE MG . . 3.640 2.596 2.485 2.679 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE H 1 11 ILE H . . 2.770 2.854 2.845 2.860 0.090 18 0 "[ . 1 . 2]" 1
75 1 10 ILE HA 1 13 ILE HB . . 2.400 2.888 2.872 2.893 0.493 7 0 "[ . 1 . 2]" 1
76 1 10 ILE HB 1 10 ILE HG12 . . 2.400 2.855 2.829 2.864 0.464 19 0 "[ . 1 . 2]" 1
77 1 10 ILE HB 1 11 ILE H . . 2.520 3.168 3.161 3.176 0.656 18 20 [**********-******+**] 1
78 1 11 ILE H 1 11 ILE HA . . 2.400 2.790 2.786 2.792 0.392 19 0 "[ . 1 . 2]" 1
79 1 11 ILE H 1 11 ILE MG . . 3.680 2.277 2.016 2.670 . 0 0 "[ . 1 . 2]" 1
80 1 11 ILE H 1 12 HIS H . . 2.620 2.668 2.663 2.672 0.052 18 0 "[ . 1 . 2]" 1
81 1 11 ILE HA 1 12 HIS H . . 2.680 3.413 3.410 3.421 0.741 11 20 [**********+**-******] 1
82 1 11 ILE HA 1 15 LYS H . . 3.360 3.869 3.851 3.879 0.519 11 19 "[***-******+** ******]" 1
83 1 11 ILE MG 1 12 HIS H . . 3.890 2.711 2.584 2.821 . 0 0 "[ . 1 . 2]" 1
84 1 11 ILE MG 1 12 HIS HA . . 5.470 3.471 3.336 3.703 . 0 0 "[ . 1 . 2]" 1
85 1 12 HIS H 1 12 HIS HA . . 2.620 2.904 2.900 2.905 0.285 14 0 "[ . 1 . 2]" 1
86 1 12 HIS H 1 12 HIS QB . . 2.400 2.283 2.271 2.286 . 0 0 "[ . 1 . 2]" 1
87 1 12 HIS H 1 12 HIS HD2 . . 4.260 4.816 4.812 4.817 0.557 1 20 [+************-******] 1
88 1 12 HIS H 1 13 ILE H . . 2.400 2.440 2.435 2.444 0.044 11 0 "[ . 1 . 2]" 1
89 1 12 HIS HA 1 12 HIS QB . . 2.400 2.349 2.347 2.350 . 0 0 "[ . 1 . 2]" 1
90 1 12 HIS HA 1 12 HIS HD2 . . 3.450 3.605 3.601 3.619 0.169 11 0 "[ . 1 . 2]" 1
91 1 12 HIS HA 1 13 ILE H . . 3.480 3.641 3.640 3.641 0.161 17 0 "[ . 1 . 2]" 1
92 1 12 HIS HA 1 14 ILE H . . 4.380 4.482 4.443 4.487 0.107 3 0 "[ . 1 . 2]" 1
93 1 12 HIS HA 1 15 LYS H . . 3.300 3.346 3.306 3.351 0.051 20 0 "[ . 1 . 2]" 1
94 1 12 HIS HA 1 15 LYS QB . . 3.080 2.700 2.578 2.711 . 0 0 "[ . 1 . 2]" 1
95 1 12 HIS HA 1 16 LYS H . . 3.640 3.306 3.285 3.405 . 0 0 "[ . 1 . 2]" 1
96 1 12 HIS QB 1 12 HIS HD2 . . 3.210 3.072 3.070 3.074 . 0 0 "[ . 1 . 2]" 1
97 1 12 HIS QB 1 13 ILE H . . 2.930 2.300 2.297 2.327 . 0 0 "[ . 1 . 2]" 1
98 1 12 HIS HD2 1 13 ILE H . . 5.500 3.395 3.390 3.404 . 0 0 "[ . 1 . 2]" 1
99 1 12 HIS HD2 1 13 ILE HA . . 3.860 2.708 2.703 2.712 . 0 0 "[ . 1 . 2]" 1
100 1 12 HIS HD2 1 13 ILE MG . . 5.570 4.716 4.696 4.733 . 0 0 "[ . 1 . 2]" 1
101 1 13 ILE H 1 13 ILE HA . . 2.430 2.759 2.755 2.761 0.331 11 0 "[ . 1 . 2]" 1
102 1 13 ILE H 1 13 ILE HB . . 2.400 2.362 2.358 2.366 . 0 0 "[ . 1 . 2]" 1
103 1 13 ILE H 1 13 ILE MD . . 3.770 2.335 2.323 2.346 . 0 0 "[ . 1 . 2]" 1
104 1 13 ILE H 1 13 ILE HG12 . . 2.460 2.461 2.454 2.466 0.006 3 0 "[ . 1 . 2]" 1
105 1 13 ILE H 1 13 ILE MG . . 3.950 3.694 3.693 3.695 . 0 0 "[ . 1 . 2]" 1
106 1 13 ILE H 1 14 ILE H . . 2.520 2.777 2.773 2.783 0.263 14 0 "[ . 1 . 2]" 1
107 1 13 ILE HA 1 13 ILE HB . . 2.550 3.014 3.014 3.015 0.465 5 0 "[ . 1 . 2]" 1
108 1 13 ILE HA 1 13 ILE MG . . 3.430 2.512 2.462 2.536 . 0 0 "[ . 1 . 2]" 1
109 1 13 ILE HA 1 14 ILE H . . 3.110 3.607 3.604 3.608 0.498 11 0 "[ . 1 . 2]" 1
110 1 13 ILE HA 1 16 LYS H . . 2.900 3.461 3.420 3.470 0.570 19 20 [*************-****+*] 1
111 1 13 ILE HA 1 16 LYS HB3 . . 3.020 2.756 2.736 2.871 . 0 0 "[ . 1 . 2]" 1
112 1 13 ILE HA 1 17 TYR QD . . 4.910 3.646 3.483 4.207 . 0 0 "[ . 1 . 2]" 1
113 1 13 ILE HA 1 17 TYR QE . . 6.210 5.869 5.796 6.120 . 0 0 "[ . 1 . 2]" 1
114 1 13 ILE HB 1 13 ILE MD . . 3.430 3.104 3.103 3.105 . 0 0 "[ . 1 . 2]" 1
115 1 13 ILE HB 1 13 ILE HG12 . . 2.400 2.249 2.248 2.250 . 0 0 "[ . 1 . 2]" 1
116 1 13 ILE HB 1 13 ILE HG13 . . 2.710 2.705 2.704 2.707 . 0 0 "[ . 1 . 2]" 1
117 1 13 ILE HB 1 14 ILE H . . 2.550 2.719 2.715 2.736 0.186 14 0 "[ . 1 . 2]" 1
118 1 13 ILE HG12 1 13 ILE MG . . 3.520 3.109 3.096 3.114 . 0 0 "[ . 1 . 2]" 1
119 1 13 ILE HG13 1 13 ILE MG . . 3.430 2.169 2.077 2.232 . 0 0 "[ . 1 . 2]" 1
120 1 13 ILE MG 1 14 ILE H . . 4.170 3.369 3.330 3.438 . 0 0 "[ . 1 . 2]" 1
121 1 13 ILE MG 1 17 TYR HB2 . . 4.360 2.082 1.952 2.192 . 0 0 "[ . 1 . 2]" 1
122 1 13 ILE MG 1 17 TYR QD . . 5.940 2.832 2.233 3.377 . 0 0 "[ . 1 . 2]" 1
123 1 13 ILE MG 1 17 TYR QE . . 7.170 4.349 4.119 4.620 . 0 0 "[ . 1 . 2]" 1
124 1 14 ILE H 1 15 LYS H . . 2.620 2.674 2.642 2.681 0.061 20 0 "[ . 1 . 2]" 1
125 1 14 ILE HA 1 15 LYS H . . 2.740 3.605 3.603 3.607 0.867 4 20 [***+**-*************] 1
126 1 14 ILE HA 1 18 GLY H . . 2.710 2.055 2.047 2.068 . 0 0 "[ . 1 . 2]" 1
127 1 14 ILE HB 1 15 LYS H . . 2.520 2.712 2.696 2.717 0.197 7 0 "[ . 1 . 2]" 1
128 1 14 ILE MG 1 15 LYS H . . 4.230 3.487 3.442 3.527 . 0 0 "[ . 1 . 2]" 1
129 1 14 ILE MG 1 15 LYS HA . . 4.700 3.569 3.454 3.660 . 0 0 "[ . 1 . 2]" 1
130 1 15 LYS H 1 15 LYS HA . . 2.490 2.855 2.843 2.857 0.367 18 0 "[ . 1 . 2]" 1
131 1 15 LYS H 1 15 LYS QB . . 2.430 2.035 2.026 2.037 . 0 0 "[ . 1 . 2]" 1
132 1 15 LYS H 1 15 LYS HG2 . . 3.420 3.802 3.745 3.808 0.388 6 0 "[ . 1 . 2]" 1
133 1 15 LYS H 1 15 LYS HG3 . . 3.450 3.704 3.637 3.711 0.261 1 0 "[ . 1 . 2]" 1
134 1 15 LYS H 1 16 LYS H . . 2.710 2.553 2.550 2.565 . 0 0 "[ . 1 . 2]" 1
135 1 15 LYS HA 1 15 LYS QB . . 2.400 2.544 2.541 2.544 0.144 15 0 "[ . 1 . 2]" 1
136 1 15 LYS HA 1 15 LYS QD . . 4.330 3.477 3.283 3.785 . 0 0 "[ . 1 . 2]" 1
137 1 15 LYS HA 1 15 LYS HG2 . . 3.670 1.928 1.927 1.932 . 0 0 "[ . 1 . 2]" 1
138 1 15 LYS HA 1 15 LYS HG3 . . 2.770 3.184 3.183 3.192 0.422 14 0 "[ . 1 . 2]" 1
139 1 15 LYS HA 1 16 LYS H . . 3.110 3.627 3.621 3.629 0.519 11 20 [**********+**-******] 1
140 1 15 LYS QB 1 15 LYS HG3 . . 2.400 2.190 2.189 2.191 . 0 0 "[ . 1 . 2]" 1
141 1 15 LYS QB 1 16 LYS H . . 2.520 2.650 2.643 2.703 0.183 14 0 "[ . 1 . 2]" 1
142 1 16 LYS H 1 16 LYS HA . . 2.430 2.816 2.813 2.847 0.417 14 0 "[ . 1 . 2]" 1
143 1 16 LYS H 1 16 LYS HB2 . . 2.400 2.158 2.104 2.198 . 0 0 "[ . 1 . 2]" 1
144 1 16 LYS H 1 16 LYS HG2 . . 4.720 4.114 4.001 4.158 . 0 0 "[ . 1 . 2]" 1
145 1 16 LYS H 1 16 LYS HG3 . . 5.500 4.578 4.538 4.605 . 0 0 "[ . 1 . 2]" 1
146 1 16 LYS H 1 17 TYR H . . 2.590 2.652 2.570 2.668 0.078 4 0 "[ . 1 . 2]" 1
147 1 16 LYS HA 1 16 LYS HB2 . . 2.400 2.671 2.662 2.713 0.313 20 0 "[ . 1 . 2]" 1
148 1 16 LYS HA 1 16 LYS HG2 . . 2.960 2.621 2.532 2.642 . 0 0 "[ . 1 . 2]" 1
149 1 16 LYS HA 1 16 LYS HG3 . . 4.010 3.578 3.553 3.583 . 0 0 "[ . 1 . 2]" 1
150 1 16 LYS HA 1 17 TYR H . . 2.900 3.620 3.619 3.625 0.725 14 20 [*-***********+******] 1
151 1 16 LYS HB2 1 16 LYS HG2 . . 2.800 2.367 2.358 2.401 . 0 0 "[ . 1 . 2]" 1
152 1 16 LYS HB2 1 17 TYR H . . 3.360 3.567 3.478 3.587 0.227 2 0 "[ . 1 . 2]" 1
153 1 16 LYS HG3 1 17 TYR QE . . 7.630 6.367 6.024 6.705 . 0 0 "[ . 1 . 2]" 1
154 1 17 TYR H 1 17 TYR HB2 . . 2.550 2.040 2.028 2.044 . 0 0 "[ . 1 . 2]" 1
155 1 17 TYR H 1 17 TYR HB3 . . 2.770 3.027 3.018 3.059 0.289 20 0 "[ . 1 . 2]" 1
156 1 17 TYR H 1 18 GLY H . . 2.520 2.625 2.618 2.714 0.194 14 0 "[ . 1 . 2]" 1
157 1 17 TYR HB2 1 18 GLY H . . 4.720 2.718 2.677 2.731 . 0 0 "[ . 1 . 2]" 1
158 1 18 GLY H 1 18 GLY HA2 . . 2.400 2.610 2.287 2.629 0.229 8 0 "[ . 1 . 2]" 1
159 1 18 GLY H 1 18 GLY HA3 . . 2.400 2.309 2.291 2.636 0.236 14 0 "[ . 1 . 2]" 1
stop_
save_
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