NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379287 |
1hu7   |
5034 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hu7
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 155
_Distance_constraint_stats_list.Viol_count 1352
_Distance_constraint_stats_list.Viol_total 8281.437
_Distance_constraint_stats_list.Viol_max 1.145
_Distance_constraint_stats_list.Viol_rms 0.2150
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1336
_Distance_constraint_stats_list.Viol_average_violations_only 0.3063
_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 0.277 0.049 18 0 "[ . 1 . 2]"
1 4 ARG 0.035 0.030 16 0 "[ . 1 . 2]"
1 5 ARG 9.582 0.419 19 0 "[ . 1 . 2]"
1 6 ILE 28.237 0.496 13 0 "[ . 1 . 2]"
1 7 THR 54.395 0.524 10 20 [*******-*+**********]
1 8 ARG 44.033 0.612 13 20 [************+-******]
1 9 LYS 37.458 0.612 13 20 [************+-******]
1 10 ILE 47.990 0.531 5 20 [**-*+***************]
1 11 ILE 61.080 1.145 6 20 [*****+**********-***]
1 12 HIS 66.243 0.737 14 20 [*************+******]
1 13 ILE 77.733 0.780 15 20 [*****-********+*****]
1 14 ILE 55.186 0.985 11 20 [*********-+*********]
1 15 LYS 41.339 0.985 11 20 [**********+********-]
1 16 LYS 53.193 0.724 16 20 [*********-*****+****]
1 17 TYR 36.739 0.724 16 20 [***-***********+****]
1 18 GLY 5.909 0.235 9 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 HA 1 3 LEU MD1 . . 3.830 2.192 1.942 2.638 . 0 0 "[ . 1 . 2]" 1
2 1 3 LEU HA 1 3 LEU MD2 . . 3.430 2.271 1.936 3.091 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU HA 1 4 ARG H . . 2.930 2.784 2.457 2.960 0.030 16 0 "[ . 1 . 2]" 1
4 1 3 LEU HA 1 6 ILE HB . . 2.770 2.607 2.202 2.819 0.049 18 0 "[ . 1 . 2]" 1
5 1 5 ARG H 1 5 ARG HA . . 2.460 2.353 2.172 2.666 0.206 12 0 "[ . 1 . 2]" 1
6 1 5 ARG H 1 5 ARG QD . . 4.890 3.976 3.338 4.446 . 0 0 "[ . 1 . 2]" 1
7 1 5 ARG HA 1 5 ARG QD . . 4.450 2.644 1.980 3.942 . 0 0 "[ . 1 . 2]" 1
8 1 5 ARG HA 1 7 THR H . . 3.390 3.370 3.277 3.447 0.057 19 0 "[ . 1 . 2]" 1
9 1 5 ARG HA 1 7 THR HB . . 2.860 3.254 3.239 3.279 0.419 19 0 "[ . 1 . 2]" 1
10 1 5 ARG HA 1 7 THR MG . . 5.350 4.401 4.366 4.439 . 0 0 "[ . 1 . 2]" 1
11 1 6 ILE H 1 6 ILE HA . . 2.490 2.630 2.623 2.634 0.144 18 0 "[ . 1 . 2]" 1
12 1 6 ILE H 1 6 ILE MD . . 4.540 3.790 3.759 3.851 . 0 0 "[ . 1 . 2]" 1
13 1 6 ILE H 1 6 ILE QG . . 2.400 2.115 2.070 2.204 . 0 0 "[ . 1 . 2]" 1
14 1 6 ILE H 1 6 ILE MG . . 4.050 3.732 3.728 3.735 . 0 0 "[ . 1 . 2]" 1
15 1 6 ILE HA 1 6 ILE HB . . 2.520 3.014 3.009 3.016 0.496 13 0 "[ . 1 . 2]" 1
16 1 6 ILE HA 1 6 ILE MD . . 3.890 3.543 3.479 3.580 . 0 0 "[ . 1 . 2]" 1
17 1 6 ILE HA 1 6 ILE QG . . 2.590 2.221 2.178 2.242 . 0 0 "[ . 1 . 2]" 1
18 1 6 ILE HA 1 6 ILE MG . . 3.430 2.521 2.506 2.539 . 0 0 "[ . 1 . 2]" 1
19 1 6 ILE HA 1 7 THR H . . 3.170 3.571 3.566 3.575 0.405 5 0 "[ . 1 . 2]" 1
20 1 6 ILE HA 1 9 LYS H . . 2.930 2.970 2.960 2.978 0.048 3 0 "[ . 1 . 2]" 1
21 1 6 ILE HA 1 9 LYS QB . . 3.740 2.880 2.841 2.894 . 0 0 "[ . 1 . 2]" 1
22 1 6 ILE HB 1 7 THR H . . 2.590 2.914 2.889 2.954 0.364 15 0 "[ . 1 . 2]" 1
23 1 6 ILE MG 1 7 THR H . . 4.260 3.530 3.445 3.585 . 0 0 "[ . 1 . 2]" 1
24 1 7 THR H 1 7 THR HA . . 2.550 2.669 2.665 2.677 0.127 14 0 "[ . 1 . 2]" 1
25 1 7 THR H 1 7 THR HB . . 2.710 2.116 2.095 2.131 . 0 0 "[ . 1 . 2]" 1
26 1 7 THR H 1 7 THR MG . . 4.230 3.605 3.589 3.617 . 0 0 "[ . 1 . 2]" 1
27 1 7 THR H 1 8 ARG H . . 2.830 2.983 2.974 2.991 0.161 18 0 "[ . 1 . 2]" 1
28 1 7 THR HA 1 7 THR HB . . 2.460 2.980 2.972 2.984 0.524 10 20 [*******-*+**********] 1
29 1 7 THR HA 1 7 THR MG . . 3.490 2.750 2.724 2.792 . 0 0 "[ . 1 . 2]" 1
30 1 7 THR HA 1 8 ARG H . . 3.080 3.563 3.559 3.578 0.498 14 0 "[ . 1 . 2]" 1
31 1 7 THR HA 1 10 ILE H . . 3.170 3.257 3.177 3.274 0.104 13 0 "[ . 1 . 2]" 1
32 1 7 THR HA 1 10 ILE HB . . 2.520 2.539 2.520 2.561 0.041 15 0 "[ . 1 . 2]" 1
33 1 7 THR HA 1 10 ILE MD . . 4.200 3.681 3.676 3.687 . 0 0 "[ . 1 . 2]" 1
34 1 7 THR HA 1 10 ILE MG . . 4.170 3.644 3.613 3.683 . 0 0 "[ . 1 . 2]" 1
35 1 7 THR HB 1 8 ARG H . . 2.960 3.160 3.104 3.176 0.216 8 0 "[ . 1 . 2]" 1
36 1 7 THR MG 1 8 ARG H . . 4.170 3.073 2.950 3.170 . 0 0 "[ . 1 . 2]" 1
37 1 7 THR MG 1 8 ARG HA . . 4.610 3.118 2.987 3.206 . 0 0 "[ . 1 . 2]" 1
38 1 7 THR MG 1 10 ILE HB . . 4.700 3.669 3.605 3.740 . 0 0 "[ . 1 . 2]" 1
39 1 8 ARG H 1 8 ARG HA . . 2.620 2.772 2.760 2.775 0.155 17 0 "[ . 1 . 2]" 1
40 1 8 ARG H 1 8 ARG QD . . 6.160 4.203 2.617 4.763 . 0 0 "[ . 1 . 2]" 1
41 1 8 ARG H 1 9 LYS H . . 2.400 2.696 2.693 2.698 0.298 20 0 "[ . 1 . 2]" 1
42 1 8 ARG HA 1 9 LYS H . . 3.020 3.630 3.615 3.632 0.612 13 20 [************+-******] 1
43 1 8 ARG HA 1 11 ILE H . . 3.240 3.547 3.535 3.573 0.333 14 0 "[ . 1 . 2]" 1
44 1 8 ARG HA 1 11 ILE MD . . 4.050 2.636 2.546 2.777 . 0 0 "[ . 1 . 2]" 1
45 1 8 ARG HA 1 11 ILE MG . . 4.570 3.671 3.597 3.762 . 0 0 "[ . 1 . 2]" 1
46 1 8 ARG QB 1 9 LYS H . . 3.710 2.573 2.408 3.323 . 0 0 "[ . 1 . 2]" 1
47 1 9 LYS H 1 9 LYS HA . . 2.590 2.809 2.805 2.826 0.236 14 0 "[ . 1 . 2]" 1
48 1 9 LYS H 1 9 LYS QB . . 3.340 2.172 2.049 2.218 . 0 0 "[ . 1 . 2]" 1
49 1 9 LYS H 1 9 LYS HG2 . . 3.210 3.227 3.096 3.244 0.034 19 0 "[ . 1 . 2]" 1
50 1 9 LYS H 1 9 LYS HG3 . . 4.380 3.000 2.828 4.089 . 0 0 "[ . 1 . 2]" 1
51 1 9 LYS H 1 10 ILE H . . 2.550 2.577 2.526 2.585 0.035 19 0 "[ . 1 . 2]" 1
52 1 9 LYS HA 1 9 LYS QD . . 4.390 3.342 1.979 3.852 . 0 0 "[ . 1 . 2]" 1
53 1 9 LYS HA 1 9 LYS HG2 . . 3.170 2.109 2.060 2.645 . 0 0 "[ . 1 . 2]" 1
54 1 9 LYS HA 1 9 LYS HG3 . . 3.270 3.311 3.294 3.524 0.254 20 0 "[ . 1 . 2]" 1
55 1 9 LYS HA 1 10 ILE H . . 3.210 3.549 3.547 3.555 0.345 14 0 "[ . 1 . 2]" 1
56 1 9 LYS HA 1 12 HIS H . . 3.020 3.055 3.035 3.064 0.044 20 0 "[ . 1 . 2]" 1
57 1 9 LYS HA 1 12 HIS QB . . 2.710 1.818 1.815 1.827 . 0 0 "[ . 1 . 2]" 1
58 1 9 LYS HA 1 12 HIS HD2 . . 4.480 4.723 4.709 4.739 0.259 14 0 "[ . 1 . 2]" 1
59 1 10 ILE H 1 10 ILE HA . . 2.490 2.782 2.777 2.784 0.294 19 0 "[ . 1 . 2]" 1
60 1 10 ILE H 1 10 ILE HB . . 2.400 2.528 2.525 2.532 0.132 20 0 "[ . 1 . 2]" 1
61 1 10 ILE H 1 10 ILE MD . . 3.740 3.402 3.391 3.415 . 0 0 "[ . 1 . 2]" 1
62 1 10 ILE H 1 10 ILE HG12 . . 2.400 1.812 1.808 1.815 . 0 0 "[ . 1 . 2]" 1
63 1 10 ILE H 1 10 ILE HG13 . . 2.740 3.109 3.093 3.124 0.384 8 0 "[ . 1 . 2]" 1
64 1 10 ILE H 1 10 ILE MG . . 3.460 3.708 3.708 3.709 0.249 17 0 "[ . 1 . 2]" 1
65 1 10 ILE H 1 11 ILE H . . 2.620 2.775 2.773 2.779 0.159 14 0 "[ . 1 . 2]" 1
66 1 10 ILE HA 1 10 ILE HB . . 2.490 3.020 3.019 3.021 0.531 5 20 [**-*+***************] 1
67 1 10 ILE HB 1 10 ILE MD . . 3.430 3.174 3.165 3.178 . 0 0 "[ . 1 . 2]" 1
68 1 10 ILE HB 1 10 ILE HG12 . . 2.400 2.604 2.598 2.611 0.211 20 0 "[ . 1 . 2]" 1
69 1 10 ILE HB 1 10 ILE HG13 . . 2.460 2.304 2.299 2.309 . 0 0 "[ . 1 . 2]" 1
70 1 10 ILE HB 1 11 ILE H . . 2.650 2.510 2.503 2.537 . 0 0 "[ . 1 . 2]" 1
71 1 10 ILE MG 1 11 ILE H . . 4.080 3.497 3.484 3.517 . 0 0 "[ . 1 . 2]" 1
72 1 11 ILE H 1 11 ILE HA . . 2.520 2.829 2.827 2.831 0.311 14 0 "[ . 1 . 2]" 1
73 1 11 ILE H 1 11 ILE HB . . 2.400 3.544 3.544 3.545 1.145 6 20 [*****+*****-********] 1
74 1 11 ILE H 1 11 ILE MD . . 3.800 3.658 3.631 3.665 . 0 0 "[ . 1 . 2]" 1
75 1 11 ILE H 1 11 ILE HG12 . . 2.400 2.007 1.979 2.015 . 0 0 "[ . 1 . 2]" 1
76 1 11 ILE H 1 11 ILE HG13 . . 2.680 2.927 2.919 2.954 0.274 14 0 "[ . 1 . 2]" 1
77 1 11 ILE H 1 11 ILE MG . . 3.920 2.330 2.214 2.435 . 0 0 "[ . 1 . 2]" 1
78 1 11 ILE H 1 12 HIS H . . 2.620 2.518 2.513 2.524 . 0 0 "[ . 1 . 2]" 1
79 1 11 ILE HA 1 12 HIS H . . 2.830 3.564 3.563 3.567 0.737 14 20 [*************+**-***] 1
80 1 11 ILE MD 1 12 HIS H . . 4.570 3.970 3.964 3.975 . 0 0 "[ . 1 . 2]" 1
81 1 11 ILE MG 1 12 HIS H . . 3.890 4.047 4.034 4.059 0.169 15 0 "[ . 1 . 2]" 1
82 1 12 HIS H 1 12 HIS HA . . 2.590 2.775 2.772 2.781 0.191 16 0 "[ . 1 . 2]" 1
83 1 12 HIS H 1 12 HIS QB . . 2.400 2.109 2.105 2.115 . 0 0 "[ . 1 . 2]" 1
84 1 12 HIS H 1 12 HIS HD2 . . 3.980 4.616 4.607 4.631 0.651 16 20 [*************-*+****] 1
85 1 12 HIS H 1 13 ILE HB . . 4.540 4.890 4.874 4.901 0.361 19 0 "[ . 1 . 2]" 1
86 1 12 HIS HA 1 12 HIS QB . . 2.430 2.241 2.237 2.247 . 0 0 "[ . 1 . 2]" 1
87 1 12 HIS HA 1 12 HIS HD2 . . 3.270 3.753 3.741 3.767 0.497 20 0 "[ . 1 . 2]" 1
88 1 12 HIS HA 1 15 LYS HB2 . . 2.550 2.630 2.585 2.741 0.191 8 0 "[ . 1 . 2]" 1
89 1 12 HIS HA 1 15 LYS HB3 . . 2.830 3.178 3.162 3.236 0.406 8 0 "[ . 1 . 2]" 1
90 1 12 HIS QB 1 12 HIS HD2 . . 3.080 3.141 3.137 3.143 0.063 9 0 "[ . 1 . 2]" 1
91 1 12 HIS HD2 1 13 ILE MG . . 6.530 4.053 4.019 4.095 . 0 0 "[ . 1 . 2]" 1
92 1 13 ILE H 1 13 ILE HA . . 2.400 2.692 2.680 2.699 0.299 7 0 "[ . 1 . 2]" 1
93 1 13 ILE H 1 13 ILE HB . . 2.400 2.586 2.582 2.599 0.199 8 0 "[ . 1 . 2]" 1
94 1 13 ILE H 1 13 ILE MD . . 3.770 3.594 3.579 3.606 . 0 0 "[ . 1 . 2]" 1
95 1 13 ILE H 1 13 ILE HG12 . . 2.400 1.890 1.870 1.904 . 0 0 "[ . 1 . 2]" 1
96 1 13 ILE H 1 13 ILE HG13 . . 2.620 2.770 2.763 2.776 0.156 16 0 "[ . 1 . 2]" 1
97 1 13 ILE H 1 13 ILE MG . . 3.950 3.710 3.709 3.713 . 0 0 "[ . 1 . 2]" 1
98 1 13 ILE H 1 14 ILE H . . 2.740 3.142 3.107 3.207 0.467 14 0 "[ . 1 . 2]" 1
99 1 13 ILE HA 1 13 ILE HB . . 2.400 3.020 3.020 3.021 0.621 17 20 [*****-**********+***] 1
100 1 13 ILE HA 1 13 ILE MG . . 3.430 2.371 2.333 2.404 . 0 0 "[ . 1 . 2]" 1
101 1 13 ILE HA 1 14 ILE H . . 2.860 3.639 3.638 3.640 0.780 15 20 [*********-****+*****] 1
102 1 13 ILE HA 1 16 LYS H . . 2.860 3.254 3.215 3.335 0.475 12 0 "[ . 1 . 2]" 1
103 1 13 ILE HA 1 17 TYR H . . 2.800 3.214 3.178 3.275 0.475 8 0 "[ . 1 . 2]" 1
104 1 13 ILE HA 1 17 TYR QD . . 4.850 3.505 2.952 3.771 . 0 0 "[ . 1 . 2]" 1
105 1 13 ILE HA 1 17 TYR QE . . 5.680 5.201 4.908 5.358 . 0 0 "[ . 1 . 2]" 1
106 1 13 ILE HB 1 13 ILE MD . . 3.430 3.057 3.052 3.065 . 0 0 "[ . 1 . 2]" 1
107 1 13 ILE HB 1 13 ILE HG12 . . 2.460 2.760 2.757 2.766 0.306 9 0 "[ . 1 . 2]" 1
108 1 13 ILE HB 1 13 ILE HG13 . . 2.550 2.230 2.228 2.232 . 0 0 "[ . 1 . 2]" 1
109 1 13 ILE HB 1 14 ILE H . . 2.650 2.251 2.195 2.279 . 0 0 "[ . 1 . 2]" 1
110 1 13 ILE HB 1 17 TYR QD . . 7.330 5.283 4.843 5.433 . 0 0 "[ . 1 . 2]" 1
111 1 13 ILE MD 1 17 TYR QD . . 7.520 3.771 3.134 4.013 . 0 0 "[ . 1 . 2]" 1
112 1 13 ILE HG12 1 13 ILE MG . . 3.430 3.113 3.108 3.119 . 0 0 "[ . 1 . 2]" 1
113 1 13 ILE MG 1 14 ILE H . . 4.360 3.122 3.022 3.172 . 0 0 "[ . 1 . 2]" 1
114 1 13 ILE MG 1 17 TYR HB2 . . 4.230 1.989 1.946 2.055 . 0 0 "[ . 1 . 2]" 1
115 1 13 ILE MG 1 17 TYR HB3 . . 5.600 2.952 2.883 3.032 . 0 0 "[ . 1 . 2]" 1
116 1 13 ILE MG 1 17 TYR QD . . 5.910 2.779 2.215 2.972 . 0 0 "[ . 1 . 2]" 1
117 1 13 ILE MG 1 17 TYR QE . . 6.830 3.780 3.497 3.882 . 0 0 "[ . 1 . 2]" 1
118 1 14 ILE H 1 14 ILE HA . . 2.460 2.733 2.715 2.743 0.283 19 0 "[ . 1 . 2]" 1
119 1 14 ILE H 1 14 ILE HB . . 2.400 2.702 2.675 2.717 0.317 5 0 "[ . 1 . 2]" 1
120 1 14 ILE H 1 14 ILE MD . . 4.140 2.358 1.849 3.329 . 0 0 "[ . 1 . 2]" 1
121 1 14 ILE H 1 14 ILE QG . . 2.460 1.843 1.559 1.993 . 0 0 "[ . 1 . 2]" 1
122 1 14 ILE H 1 14 ILE MG . . 3.710 3.678 3.672 3.686 . 0 0 "[ . 1 . 2]" 1
123 1 14 ILE HA 1 15 LYS H . . 2.650 3.615 3.601 3.635 0.985 11 20 [**********+********-] 1
124 1 14 ILE HA 1 18 GLY H . . 3.450 2.952 1.876 3.573 0.123 10 0 "[ . 1 . 2]" 1
125 1 14 ILE MD 1 15 LYS H . . 4.570 4.149 4.117 4.239 . 0 0 "[ . 1 . 2]" 1
126 1 14 ILE MG 1 15 LYS H . . 3.830 3.729 3.514 3.831 0.001 2 0 "[ . 1 . 2]" 1
127 1 14 ILE MG 1 15 LYS QE . . 5.640 4.127 4.083 4.175 . 0 0 "[ . 1 . 2]" 1
128 1 15 LYS H 1 15 LYS QG . . 3.390 3.488 3.454 3.509 0.119 17 0 "[ . 1 . 2]" 1
129 1 15 LYS H 1 16 LYS H . . 2.620 2.553 2.496 2.657 0.037 14 0 "[ . 1 . 2]" 1
130 1 15 LYS HA 1 15 LYS QG . . 2.550 2.022 2.009 2.033 . 0 0 "[ . 1 . 2]" 1
131 1 15 LYS HA 1 16 LYS H . . 2.960 3.406 3.378 3.444 0.484 14 0 "[ . 1 . 2]" 1
132 1 15 LYS HA 1 18 GLY H . . 4.350 4.013 3.801 4.402 0.052 8 0 "[ . 1 . 2]" 1
133 1 15 LYS HB2 1 15 LYS QG . . 2.400 2.516 2.509 2.519 0.119 14 0 "[ . 1 . 2]" 1
134 1 15 LYS HB3 1 15 LYS QG . . 2.400 2.269 2.266 2.277 . 0 0 "[ . 1 . 2]" 1
135 1 16 LYS H 1 16 LYS HA . . 2.400 2.938 2.936 2.939 0.539 20 20 [*********-*********+] 1
136 1 16 LYS H 1 16 LYS HB2 . . 2.400 2.429 2.407 2.453 0.053 17 0 "[ . 1 . 2]" 1
137 1 16 LYS H 1 16 LYS HG2 . . 3.920 4.182 4.173 4.199 0.279 16 0 "[ . 1 . 2]" 1
138 1 16 LYS H 1 16 LYS HG3 . . 4.850 4.804 4.790 4.820 . 0 0 "[ . 1 . 2]" 1
139 1 16 LYS H 1 17 TYR H . . 2.490 1.922 1.891 1.958 . 0 0 "[ . 1 . 2]" 1
140 1 16 LYS HA 1 16 LYS HG2 . . 2.710 2.660 2.656 2.674 . 0 0 "[ . 1 . 2]" 1
141 1 16 LYS HA 1 16 LYS HG3 . . 3.580 3.491 3.490 3.494 . 0 0 "[ . 1 . 2]" 1
142 1 16 LYS HA 1 17 TYR H . . 2.860 3.581 3.579 3.584 0.724 16 20 [***-***********+****] 1
143 1 16 LYS HB2 1 16 LYS HG2 . . 2.490 2.378 2.369 2.382 . 0 0 "[ . 1 . 2]" 1
144 1 16 LYS HB2 1 16 LYS HG3 . . 3.140 2.592 2.587 2.604 . 0 0 "[ . 1 . 2]" 1
145 1 16 LYS HB2 1 17 TYR H . . 3.140 3.400 3.385 3.420 0.280 14 0 "[ . 1 . 2]" 1
146 1 16 LYS HB2 1 17 TYR QD . . 7.270 4.271 4.171 4.404 . 0 0 "[ . 1 . 2]" 1
147 1 16 LYS HG3 1 17 TYR QD . . 7.520 4.869 4.809 5.062 . 0 0 "[ . 1 . 2]" 1
148 1 16 LYS HG3 1 17 TYR QE . . 7.480 5.962 5.920 6.104 . 0 0 "[ . 1 . 2]" 1
149 1 17 TYR H 1 17 TYR HB2 . . 2.550 2.001 1.985 2.006 . 0 0 "[ . 1 . 2]" 1
150 1 17 TYR H 1 17 TYR HB3 . . 2.770 3.193 3.182 3.199 0.429 15 0 "[ . 1 . 2]" 1
151 1 17 TYR H 1 18 GLY H . . 2.460 2.367 2.174 2.538 0.078 14 0 "[ . 1 . 2]" 1
152 1 17 TYR HB2 1 18 GLY H . . 4.350 3.489 2.775 3.921 . 0 0 "[ . 1 . 2]" 1
153 1 17 TYR HB3 1 18 GLY H . . 4.450 3.633 2.827 4.056 . 0 0 "[ . 1 . 2]" 1
154 1 18 GLY H 1 18 GLY HA2 . . 2.400 2.530 2.288 2.635 0.235 9 0 "[ . 1 . 2]" 1
155 1 18 GLY H 1 18 GLY HA3 . . 2.400 2.392 2.288 2.634 0.234 11 0 "[ . 1 . 2]" 1
stop_
save_
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