NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395483 |
1ruu   |
6068 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ruu
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 273
_Distance_constraint_stats_list.Viol_count 595
_Distance_constraint_stats_list.Viol_total 934.490
_Distance_constraint_stats_list.Viol_max 0.235
_Distance_constraint_stats_list.Viol_rms 0.0303
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0086
_Distance_constraint_stats_list.Viol_average_violations_only 0.0785
_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 PRO 0.204 0.106 9 0 "[ . 1 . 2]"
1 3 ALA 0.254 0.106 9 0 "[ . 1 . 2]"
1 4 LYS 0.050 0.021 9 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.268 0.082 11 0 "[ . 1 . 2]"
1 11 ASP 0.345 0.092 11 0 "[ . 1 . 2]"
1 12 ALA 0.107 0.092 11 0 "[ . 1 . 2]"
1 13 SER 0.723 0.134 15 0 "[ . 1 . 2]"
1 14 PRO 0.000 0.000 5 0 "[ . 1 . 2]"
1 15 GLU 0.771 0.145 5 0 "[ . 1 . 2]"
1 16 GLU 0.771 0.145 5 0 "[ . 1 . 2]"
1 17 LEU 4.169 0.235 6 0 "[ . 1 . 2]"
1 18 SER 0.231 0.057 17 0 "[ . 1 . 2]"
1 19 ARG 0.472 0.057 17 0 "[ . 1 . 2]"
1 20 TYR 0.430 0.094 1 0 "[ . 1 . 2]"
1 21 TYR 1.352 0.086 17 0 "[ . 1 . 2]"
1 22 ALA 1.794 0.086 17 0 "[ . 1 . 2]"
1 23 SER 0.760 0.094 1 0 "[ . 1 . 2]"
1 24 LEU 1.211 0.080 3 0 "[ . 1 . 2]"
1 25 ARG 3.352 0.107 5 0 "[ . 1 . 2]"
1 26 HIS 1.819 0.092 2 0 "[ . 1 . 2]"
1 27 TYR 3.720 0.100 13 0 "[ . 1 . 2]"
1 28 LEU 8.593 0.148 6 0 "[ . 1 . 2]"
1 29 ASN 7.123 0.161 3 0 "[ . 1 . 2]"
1 30 LEU 4.336 0.111 9 0 "[ . 1 . 2]"
1 31 VAL 9.105 0.177 17 0 "[ . 1 . 2]"
1 32 THR 10.240 0.216 3 0 "[ . 1 . 2]"
1 33 ARG 3.660 0.143 8 0 "[ . 1 . 2]"
1 34 GLN 0.112 0.042 19 0 "[ . 1 . 2]"
1 35 ARG 0.050 0.050 3 0 "[ . 1 . 2]"
1 36 TYR 0.192 0.140 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 2 PRO HA 1 3 ALA H . . 3.110 2.494 2.162 3.216 0.106 9 0 "[ . 1 . 2]" 1
2 1 3 ALA HA 1 4 LYS H . . 3.480 2.565 2.110 3.501 0.021 9 0 "[ . 1 . 2]" 1
3 1 5 PRO HA 1 6 GLU H . . 3.020 2.376 2.176 2.667 . 0 0 "[ . 1 . 2]" 1
4 1 6 GLU HA 1 7 ALA H . . 3.080 2.348 2.121 2.774 . 0 0 "[ . 1 . 2]" 1
5 1 7 ALA HA 1 8 PRO QD . . 3.660 2.141 2.065 2.254 . 0 0 "[ . 1 . 2]" 1
6 1 8 PRO HA 1 9 GLY H . . 2.990 2.347 2.106 2.684 . 0 0 "[ . 1 . 2]" 1
7 1 10 GLU H 1 10 GLU HB2 . . 3.610 3.174 2.163 3.613 0.003 8 0 "[ . 1 . 2]" 1
8 1 10 GLU H 1 10 GLU HB3 . . 3.610 3.239 2.597 3.622 0.012 20 0 "[ . 1 . 2]" 1
9 1 10 GLU H 1 11 ASP H . . 4.040 3.753 3.174 4.122 0.082 11 0 "[ . 1 . 2]" 1
10 1 10 GLU HA 1 11 ASP H . . 2.830 2.354 2.128 2.808 . 0 0 "[ . 1 . 2]" 1
11 1 10 GLU QB 1 12 ALA MB . . 6.970 4.528 3.667 5.078 . 0 0 "[ . 1 . 2]" 1
12 1 11 ASP H 1 11 ASP HB2 . . 3.800 2.857 2.210 3.659 . 0 0 "[ . 1 . 2]" 1
13 1 11 ASP H 1 11 ASP QB . . 3.490 2.610 2.185 3.053 . 0 0 "[ . 1 . 2]" 1
14 1 11 ASP H 1 11 ASP HB3 . . 3.800 3.328 2.794 3.762 . 0 0 "[ . 1 . 2]" 1
15 1 11 ASP H 1 12 ALA H . . 4.010 3.760 3.088 4.102 0.092 11 0 "[ . 1 . 2]" 1
16 1 11 ASP HA 1 12 ALA H . . 3.020 2.315 2.165 2.844 . 0 0 "[ . 1 . 2]" 1
17 1 12 ALA HA 1 13 SER H . . 2.620 2.393 2.145 2.634 0.014 11 0 "[ . 1 . 2]" 1
18 1 13 SER H 1 13 SER HB2 . . 3.110 2.732 2.126 3.240 0.130 13 0 "[ . 1 . 2]" 1
19 1 13 SER H 1 13 SER HB3 . . 3.110 2.929 2.302 3.244 0.134 15 0 "[ . 1 . 2]" 1
20 1 13 SER HA 1 14 PRO QD . . 3.540 2.112 2.057 2.228 . 0 0 "[ . 1 . 2]" 1
21 1 13 SER HA 1 14 PRO HG2 . . 5.500 4.644 4.479 4.869 . 0 0 "[ . 1 . 2]" 1
22 1 13 SER HA 1 14 PRO HG3 . . 5.500 4.515 4.412 4.713 . 0 0 "[ . 1 . 2]" 1
23 1 14 PRO HA 1 15 GLU H . . 3.020 2.519 2.110 2.734 . 0 0 "[ . 1 . 2]" 1
24 1 14 PRO HA 1 15 GLU QG . . 4.670 4.349 3.844 4.512 . 0 0 "[ . 1 . 2]" 1
25 1 14 PRO HA 1 17 LEU HB3 . . 3.800 3.255 2.784 3.800 0.000 5 0 "[ . 1 . 2]" 1
26 1 14 PRO HA 1 17 LEU MD1 . . 6.530 5.381 4.600 5.583 . 0 0 "[ . 1 . 2]" 1
27 1 14 PRO HA 1 17 LEU MD2 . . 5.880 3.959 3.283 4.543 . 0 0 "[ . 1 . 2]" 1
28 1 14 PRO HA 1 17 LEU HG . . 5.500 4.188 3.168 5.089 . 0 0 "[ . 1 . 2]" 1
29 1 15 GLU H 1 15 GLU QB . . 3.740 2.966 2.529 3.544 . 0 0 "[ . 1 . 2]" 1
30 1 15 GLU H 1 15 GLU QG . . 5.140 2.753 2.115 3.419 . 0 0 "[ . 1 . 2]" 1
31 1 15 GLU H 1 16 GLU H . . 3.210 2.837 2.131 3.355 0.145 5 0 "[ . 1 . 2]" 1
32 1 15 GLU HA 1 16 GLU H . . 3.080 2.785 2.109 3.154 0.074 16 0 "[ . 1 . 2]" 1
33 1 16 GLU H 1 16 GLU QB . . 3.460 2.954 2.806 3.095 . 0 0 "[ . 1 . 2]" 1
34 1 16 GLU H 1 16 GLU QG . . 4.700 3.902 2.704 4.225 . 0 0 "[ . 1 . 2]" 1
35 1 16 GLU HA 1 19 ARG HB2 . . 3.800 2.366 2.130 2.564 . 0 0 "[ . 1 . 2]" 1
36 1 16 GLU HA 1 19 ARG HB3 . . 3.670 2.993 2.572 3.587 . 0 0 "[ . 1 . 2]" 1
37 1 16 GLU HA 1 19 ARG QG . . 6.380 3.388 3.136 3.859 . 0 0 "[ . 1 . 2]" 1
38 1 16 GLU QB 1 20 TYR QE . . 8.510 3.916 3.191 4.751 . 0 0 "[ . 1 . 2]" 1
39 1 16 GLU QG 1 20 TYR QE . . 8.510 3.632 2.309 5.052 . 0 0 "[ . 1 . 2]" 1
40 1 17 LEU H 1 17 LEU HB2 . . 2.870 2.871 2.818 2.911 0.041 1 0 "[ . 1 . 2]" 1
41 1 17 LEU H 1 17 LEU HB3 . . 2.770 2.052 2.025 2.106 . 0 0 "[ . 1 . 2]" 1
42 1 17 LEU H 1 17 LEU MD1 . . 5.750 4.262 4.233 4.290 . 0 0 "[ . 1 . 2]" 1
43 1 17 LEU H 1 17 LEU MD2 . . 5.410 4.117 4.049 4.163 . 0 0 "[ . 1 . 2]" 1
44 1 17 LEU H 1 17 LEU HG . . 3.730 3.927 3.891 3.965 0.235 6 0 "[ . 1 . 2]" 1
45 1 17 LEU H 1 18 SER H . . 3.210 2.965 2.850 3.041 . 0 0 "[ . 1 . 2]" 1
46 1 17 LEU HA 1 17 LEU MD1 . . 3.990 2.478 2.387 2.603 . 0 0 "[ . 1 . 2]" 1
47 1 17 LEU HA 1 17 LEU MD2 . . 4.640 3.956 3.905 3.995 . 0 0 "[ . 1 . 2]" 1
48 1 17 LEU HB3 1 18 SER H . . 2.770 2.686 2.559 2.768 . 0 0 "[ . 1 . 2]" 1
49 1 17 LEU MD1 1 20 TYR QD . . 7.830 2.753 2.526 3.039 . 0 0 "[ . 1 . 2]" 1
50 1 17 LEU MD1 1 20 TYR QE . . 8.660 3.738 3.339 4.202 . 0 0 "[ . 1 . 2]" 1
51 1 17 LEU MD2 1 18 SER H . . 6.530 3.826 3.697 3.954 . 0 0 "[ . 1 . 2]" 1
52 1 17 LEU MD2 1 20 TYR QE . . 8.660 5.206 4.936 5.502 . 0 0 "[ . 1 . 2]" 1
53 1 17 LEU HG 1 18 SER H . . 4.320 2.345 2.231 2.477 . 0 0 "[ . 1 . 2]" 1
54 1 18 SER HA 1 20 TYR QB . . 5.290 4.488 4.329 4.702 . 0 0 "[ . 1 . 2]" 1
55 1 18 SER HA 1 20 TYR QD . . 7.240 5.208 5.025 5.714 . 0 0 "[ . 1 . 2]" 1
56 1 18 SER HA 1 21 TYR HB2 . . 3.670 2.818 2.573 3.058 . 0 0 "[ . 1 . 2]" 1
57 1 18 SER HA 1 21 TYR QB . . 3.450 2.588 2.378 2.783 . 0 0 "[ . 1 . 2]" 1
58 1 18 SER HA 1 21 TYR HB3 . . 3.670 3.028 2.800 3.269 . 0 0 "[ . 1 . 2]" 1
59 1 18 SER HA 1 21 TYR QE . . 7.630 6.476 6.211 6.769 . 0 0 "[ . 1 . 2]" 1
60 1 18 SER QB 1 19 ARG H . . 3.710 3.192 3.097 3.613 . 0 0 "[ . 1 . 2]" 1
61 1 18 SER HB2 1 19 ARG H . . 4.010 3.786 3.325 4.067 0.057 17 0 "[ . 1 . 2]" 1
62 1 18 SER HB3 1 19 ARG H . . 4.010 3.514 3.211 4.051 0.041 5 0 "[ . 1 . 2]" 1
63 1 19 ARG H 1 19 ARG HB2 . . 2.560 2.107 2.069 2.142 . 0 0 "[ . 1 . 2]" 1
64 1 19 ARG H 1 19 ARG HB3 . . 2.990 2.907 2.877 2.945 . 0 0 "[ . 1 . 2]" 1
65 1 19 ARG H 1 19 ARG HG2 . . 4.230 4.185 4.110 4.247 0.017 13 0 "[ . 1 . 2]" 1
66 1 19 ARG H 1 19 ARG QG . . 3.970 3.732 3.699 3.779 . 0 0 "[ . 1 . 2]" 1
67 1 19 ARG H 1 19 ARG HG3 . . 4.230 4.195 4.132 4.260 0.030 6 0 "[ . 1 . 2]" 1
68 1 19 ARG H 1 20 TYR H . . 3.080 2.634 2.576 2.726 . 0 0 "[ . 1 . 2]" 1
69 1 19 ARG H 1 21 TYR H . . 4.320 4.208 4.093 4.305 . 0 0 "[ . 1 . 2]" 1
70 1 19 ARG HA 1 20 TYR QD . . 5.810 5.374 4.863 5.503 . 0 0 "[ . 1 . 2]" 1
71 1 19 ARG HA 1 20 TYR QE . . 7.630 6.400 6.109 6.627 . 0 0 "[ . 1 . 2]" 1
72 1 19 ARG HA 1 22 ALA H . . 3.700 3.650 3.504 3.738 0.038 17 0 "[ . 1 . 2]" 1
73 1 19 ARG HA 1 22 ALA MB . . 6.530 2.637 2.431 2.852 . 0 0 "[ . 1 . 2]" 1
74 1 19 ARG HB2 1 20 TYR QD . . 6.650 5.076 4.546 5.217 . 0 0 "[ . 1 . 2]" 1
75 1 19 ARG HB3 1 20 TYR QD . . 7.020 3.609 2.966 3.795 . 0 0 "[ . 1 . 2]" 1
76 1 20 TYR H 1 20 TYR HA . . 2.900 2.905 2.887 2.931 0.031 5 0 "[ . 1 . 2]" 1
77 1 20 TYR H 1 20 TYR QB . . 3.770 2.563 2.514 2.620 . 0 0 "[ . 1 . 2]" 1
78 1 20 TYR H 1 21 TYR H . . 3.210 2.542 2.363 2.641 . 0 0 "[ . 1 . 2]" 1
79 1 20 TYR H 1 21 TYR QD . . 7.050 6.060 5.792 6.193 . 0 0 "[ . 1 . 2]" 1
80 1 20 TYR HA 1 23 SER HB2 . . 3.920 3.581 2.879 4.014 0.094 1 0 "[ . 1 . 2]" 1
81 1 20 TYR HA 1 23 SER HB3 . . 3.920 3.362 3.111 3.830 . 0 0 "[ . 1 . 2]" 1
82 1 20 TYR QB 1 21 TYR H . . 4.140 2.408 2.329 2.496 . 0 0 "[ . 1 . 2]" 1
83 1 20 TYR QD 1 22 ALA MB . . 8.510 6.247 6.062 6.427 . 0 0 "[ . 1 . 2]" 1
84 1 21 TYR H 1 21 TYR HB2 . . 3.170 2.179 2.147 2.252 . 0 0 "[ . 1 . 2]" 1
85 1 21 TYR H 1 21 TYR QB . . 2.880 2.118 2.098 2.161 . 0 0 "[ . 1 . 2]" 1
86 1 21 TYR H 1 21 TYR HB3 . . 3.170 2.896 2.785 2.988 . 0 0 "[ . 1 . 2]" 1
87 1 21 TYR H 1 22 ALA H . . 3.210 2.756 2.634 2.882 . 0 0 "[ . 1 . 2]" 1
88 1 21 TYR HA 1 22 ALA MB . . 6.370 5.052 5.034 5.085 . 0 0 "[ . 1 . 2]" 1
89 1 21 TYR HA 1 24 LEU HB2 . . 3.830 3.573 2.777 3.910 0.080 3 0 "[ . 1 . 2]" 1
90 1 21 TYR HA 1 24 LEU QB . . 3.450 2.720 2.493 3.001 . 0 0 "[ . 1 . 2]" 1
91 1 21 TYR HA 1 24 LEU HB3 . . 3.830 2.881 2.533 3.245 . 0 0 "[ . 1 . 2]" 1
92 1 21 TYR HA 1 24 LEU MD1 . . 6.000 4.706 4.137 5.180 . 0 0 "[ . 1 . 2]" 1
93 1 21 TYR HA 1 24 LEU QD . . 5.560 3.788 3.240 4.369 . 0 0 "[ . 1 . 2]" 1
94 1 21 TYR HA 1 24 LEU MD2 . . 6.000 4.076 3.274 4.897 . 0 0 "[ . 1 . 2]" 1
95 1 21 TYR QB 1 22 ALA H . . 3.260 2.466 2.388 2.581 . 0 0 "[ . 1 . 2]" 1
96 1 21 TYR HB2 1 22 ALA H . . 3.450 3.506 3.454 3.536 0.086 17 0 "[ . 1 . 2]" 1
97 1 21 TYR HB3 1 22 ALA H . . 3.450 2.521 2.430 2.658 . 0 0 "[ . 1 . 2]" 1
98 1 21 TYR QD 1 22 ALA H . . 7.640 4.111 3.941 4.366 . 0 0 "[ . 1 . 2]" 1
99 1 22 ALA H 1 22 ALA HA . . 2.870 2.835 2.814 2.853 . 0 0 "[ . 1 . 2]" 1
100 1 22 ALA H 1 22 ALA MB . . 3.460 2.163 2.084 2.214 . 0 0 "[ . 1 . 2]" 1
101 1 22 ALA H 1 23 SER H . . 3.210 2.798 2.704 2.853 . 0 0 "[ . 1 . 2]" 1
102 1 22 ALA HA 1 25 ARG H . . 3.550 3.556 3.350 3.617 0.067 18 0 "[ . 1 . 2]" 1
103 1 22 ALA HA 1 25 ARG HB2 . . 3.520 3.280 2.721 3.453 . 0 0 "[ . 1 . 2]" 1
104 1 22 ALA HA 1 25 ARG QB . . 3.340 2.290 2.107 2.585 . 0 0 "[ . 1 . 2]" 1
105 1 22 ALA HA 1 25 ARG HB3 . . 3.520 2.354 2.131 2.731 . 0 0 "[ . 1 . 2]" 1
106 1 22 ALA HA 1 25 ARG QD . . 6.380 3.585 2.989 4.916 . 0 0 "[ . 1 . 2]" 1
107 1 22 ALA HA 1 25 ARG QG . . 6.380 3.869 3.588 4.297 . 0 0 "[ . 1 . 2]" 1
108 1 22 ALA MB 1 23 SER H . . 3.920 2.678 2.543 2.971 . 0 0 "[ . 1 . 2]" 1
109 1 23 SER H 1 23 SER HA . . 2.870 2.888 2.854 2.918 0.048 4 0 "[ . 1 . 2]" 1
110 1 23 SER H 1 24 LEU H . . 3.080 2.709 2.528 2.818 . 0 0 "[ . 1 . 2]" 1
111 1 23 SER HA 1 26 HIS H . . 3.830 3.496 3.337 3.823 . 0 0 "[ . 1 . 2]" 1
112 1 23 SER HA 1 26 HIS QB . . 3.990 3.047 2.844 3.498 . 0 0 "[ . 1 . 2]" 1
113 1 23 SER HB2 1 24 LEU H . . 3.700 3.571 3.258 3.746 0.046 6 0 "[ . 1 . 2]" 1
114 1 23 SER HB3 1 24 LEU H . . 3.700 2.522 2.299 2.796 . 0 0 "[ . 1 . 2]" 1
115 1 24 LEU H 1 24 LEU HB2 . . 3.110 2.252 2.035 2.415 . 0 0 "[ . 1 . 2]" 1
116 1 24 LEU H 1 24 LEU QB . . 2.710 2.132 2.011 2.182 . 0 0 "[ . 1 . 2]" 1
117 1 24 LEU H 1 24 LEU HB3 . . 3.110 2.717 2.451 3.136 0.026 4 0 "[ . 1 . 2]" 1
118 1 24 LEU H 1 25 ARG H . . 3.210 2.698 2.633 2.780 . 0 0 "[ . 1 . 2]" 1
119 1 24 LEU HA 1 24 LEU MD1 . . 4.640 2.945 2.184 3.576 . 0 0 "[ . 1 . 2]" 1
120 1 24 LEU HA 1 24 LEU QD . . 4.070 2.635 1.960 3.071 . 0 0 "[ . 1 . 2]" 1
121 1 24 LEU HA 1 24 LEU MD2 . . 4.640 3.274 2.024 3.952 . 0 0 "[ . 1 . 2]" 1
122 1 24 LEU HA 1 25 ARG H . . 3.480 3.522 3.494 3.547 0.067 1 0 "[ . 1 . 2]" 1
123 1 24 LEU HA 1 27 TYR QB . . 4.020 3.416 3.021 3.546 . 0 0 "[ . 1 . 2]" 1
124 1 24 LEU HA 1 28 LEU QD . . 7.630 4.921 4.764 5.056 . 0 0 "[ . 1 . 2]" 1
125 1 24 LEU QD 1 27 TYR QB . . 7.090 3.652 2.148 4.170 . 0 0 "[ . 1 . 2]" 1
126 1 24 LEU MD1 1 27 TYR HB2 . . 8.280 5.344 3.633 6.332 . 0 0 "[ . 1 . 2]" 1
127 1 24 LEU MD1 1 27 TYR HB3 . . 8.280 4.384 2.199 5.432 . 0 0 "[ . 1 . 2]" 1
128 1 24 LEU MD2 1 27 TYR HB2 . . 8.280 5.701 3.683 6.880 . 0 0 "[ . 1 . 2]" 1
129 1 24 LEU MD2 1 27 TYR HB3 . . 8.280 4.572 3.239 5.729 . 0 0 "[ . 1 . 2]" 1
130 1 25 ARG H 1 25 ARG HB2 . . 2.830 2.626 2.427 2.703 . 0 0 "[ . 1 . 2]" 1
131 1 25 ARG H 1 25 ARG QB . . 2.570 2.238 2.207 2.283 . 0 0 "[ . 1 . 2]" 1
132 1 25 ARG H 1 25 ARG HB3 . . 2.830 2.435 2.351 2.620 . 0 0 "[ . 1 . 2]" 1
133 1 25 ARG H 1 25 ARG HG2 . . 5.100 4.504 4.400 4.657 . 0 0 "[ . 1 . 2]" 1
134 1 25 ARG H 1 25 ARG QG . . 4.460 4.040 3.951 4.123 . 0 0 "[ . 1 . 2]" 1
135 1 25 ARG H 1 25 ARG HG3 . . 5.100 4.568 4.455 4.655 . 0 0 "[ . 1 . 2]" 1
136 1 25 ARG H 1 26 HIS H . . 3.300 2.858 2.757 2.931 . 0 0 "[ . 1 . 2]" 1
137 1 25 ARG HA 1 25 ARG HB2 . . 2.900 2.372 2.333 2.485 . 0 0 "[ . 1 . 2]" 1
138 1 25 ARG HA 1 25 ARG QB . . 2.590 2.287 2.256 2.373 . 0 0 "[ . 1 . 2]" 1
139 1 25 ARG HA 1 25 ARG HB3 . . 2.900 2.999 2.987 3.007 0.107 5 0 "[ . 1 . 2]" 1
140 1 25 ARG HA 1 25 ARG HG2 . . 3.950 3.052 2.402 3.813 . 0 0 "[ . 1 . 2]" 1
141 1 25 ARG HA 1 25 ARG HG3 . . 3.950 3.142 2.479 3.705 . 0 0 "[ . 1 . 2]" 1
142 1 25 ARG HA 1 28 LEU H . . 3.830 3.573 3.402 3.774 . 0 0 "[ . 1 . 2]" 1
143 1 25 ARG HA 1 28 LEU QB . . 4.980 2.908 2.697 3.179 . 0 0 "[ . 1 . 2]" 1
144 1 25 ARG HA 1 28 LEU QD . . 6.580 1.956 1.924 2.004 . 0 0 "[ . 1 . 2]" 1
145 1 25 ARG HA 1 28 LEU HG . . 3.730 2.763 2.676 2.855 . 0 0 "[ . 1 . 2]" 1
146 1 25 ARG QD 1 28 LEU QD . . 8.510 3.818 2.070 4.421 . 0 0 "[ . 1 . 2]" 1
147 1 26 HIS H 1 26 HIS HB2 . . 3.140 2.372 2.331 2.435 . 0 0 "[ . 1 . 2]" 1
148 1 26 HIS H 1 26 HIS HB3 . . 3.140 2.653 2.611 2.713 . 0 0 "[ . 1 . 2]" 1
149 1 26 HIS H 1 27 TYR H . . 2.900 2.818 2.671 2.914 0.014 19 0 "[ . 1 . 2]" 1
150 1 26 HIS HA 1 26 HIS HB2 . . 3.020 2.551 2.533 2.563 . 0 0 "[ . 1 . 2]" 1
151 1 26 HIS HA 1 26 HIS HB3 . . 3.020 3.041 3.029 3.048 0.028 8 0 "[ . 1 . 2]" 1
152 1 26 HIS HA 1 29 ASN H . . 4.040 3.520 3.452 3.571 . 0 0 "[ . 1 . 2]" 1
153 1 26 HIS HA 1 29 ASN HB2 . . 3.330 2.665 2.523 2.756 . 0 0 "[ . 1 . 2]" 1
154 1 26 HIS HA 1 29 ASN HB3 . . 3.550 3.478 3.295 3.591 0.041 10 0 "[ . 1 . 2]" 1
155 1 26 HIS QB 1 27 TYR H . . 3.250 2.154 2.104 2.217 . 0 0 "[ . 1 . 2]" 1
156 1 26 HIS HB2 1 27 TYR H . . 3.480 3.545 3.525 3.572 0.092 2 0 "[ . 1 . 2]" 1
157 1 26 HIS HB3 1 27 TYR H . . 3.480 2.173 2.120 2.238 . 0 0 "[ . 1 . 2]" 1
158 1 26 HIS HD2 1 27 TYR H . . 5.500 3.485 3.406 3.547 . 0 0 "[ . 1 . 2]" 1
159 1 26 HIS HD2 1 27 TYR HA . . 5.100 3.252 3.214 3.329 . 0 0 "[ . 1 . 2]" 1
160 1 26 HIS HD2 1 27 TYR QD . . 7.640 4.628 4.495 4.810 . 0 0 "[ . 1 . 2]" 1
161 1 26 HIS HD2 1 27 TYR QE . . 7.630 6.746 6.673 6.851 . 0 0 "[ . 1 . 2]" 1
162 1 26 HIS HD2 1 30 LEU QD . . 7.600 2.093 2.056 2.147 . 0 0 "[ . 1 . 2]" 1
163 1 26 HIS HE1 1 30 LEU QD . . 7.170 4.499 4.436 4.555 . 0 0 "[ . 1 . 2]" 1
164 1 27 TYR H 1 27 TYR HB2 . . 2.990 2.417 2.374 2.446 . 0 0 "[ . 1 . 2]" 1
165 1 27 TYR H 1 27 TYR HB3 . . 2.990 2.595 2.573 2.618 . 0 0 "[ . 1 . 2]" 1
166 1 27 TYR H 1 28 LEU H . . 3.210 2.861 2.818 2.901 . 0 0 "[ . 1 . 2]" 1
167 1 27 TYR HA 1 30 LEU H . . 3.520 3.543 3.452 3.601 0.081 3 0 "[ . 1 . 2]" 1
168 1 27 TYR HA 1 30 LEU QD . . 6.110 2.240 2.133 2.322 . 0 0 "[ . 1 . 2]" 1
169 1 27 TYR HA 1 30 LEU HG . . 5.160 2.413 2.327 2.487 . 0 0 "[ . 1 . 2]" 1
170 1 27 TYR HA 1 31 VAL MG2 . . 6.530 3.586 3.523 3.642 . 0 0 "[ . 1 . 2]" 1
171 1 27 TYR HB2 1 28 LEU H . . 3.700 3.787 3.771 3.800 0.100 13 0 "[ . 1 . 2]" 1
172 1 27 TYR HB3 1 28 LEU H . . 3.700 2.463 2.444 2.483 . 0 0 "[ . 1 . 2]" 1
173 1 27 TYR QD 1 28 LEU QD . . 9.770 5.109 4.964 5.314 . 0 0 "[ . 1 . 2]" 1
174 1 27 TYR QD 1 30 LEU QD . . 8.870 2.710 2.257 3.193 . 0 0 "[ . 1 . 2]" 1
175 1 27 TYR QD 1 31 VAL MG2 . . 8.670 2.795 2.524 3.073 . 0 0 "[ . 1 . 2]" 1
176 1 27 TYR QE 1 28 LEU QD . . 9.760 6.267 6.170 6.429 . 0 0 "[ . 1 . 2]" 1
177 1 27 TYR QE 1 30 LEU QD . . 9.760 3.292 2.832 3.696 . 0 0 "[ . 1 . 2]" 1
178 1 27 TYR QE 1 31 VAL MG1 . . 8.660 3.728 3.475 4.186 . 0 0 "[ . 1 . 2]" 1
179 1 27 TYR QE 1 31 VAL MG2 . . 8.660 2.680 2.459 2.938 . 0 0 "[ . 1 . 2]" 1
180 1 28 LEU H 1 28 LEU QB . . 3.710 2.025 1.997 2.063 . 0 0 "[ . 1 . 2]" 1
181 1 28 LEU H 1 28 LEU HG . . 3.480 3.571 3.541 3.596 0.116 9 0 "[ . 1 . 2]" 1
182 1 28 LEU H 1 29 ASN H . . 3.080 2.837 2.804 2.883 . 0 0 "[ . 1 . 2]" 1
183 1 28 LEU HA 1 28 LEU HG . . 3.360 3.493 3.479 3.508 0.148 6 0 "[ . 1 . 2]" 1
184 1 28 LEU HA 1 29 ASN H . . 3.330 3.449 3.426 3.470 0.140 6 0 "[ . 1 . 2]" 1
185 1 28 LEU HA 1 31 VAL H . . 4.320 3.446 3.373 3.531 . 0 0 "[ . 1 . 2]" 1
186 1 28 LEU HA 1 31 VAL HB . . 3.420 2.177 2.142 2.208 . 0 0 "[ . 1 . 2]" 1
187 1 28 LEU HA 1 31 VAL MG1 . . 5.010 3.332 3.273 3.410 . 0 0 "[ . 1 . 2]" 1
188 1 28 LEU HA 1 31 VAL MG2 . . 4.200 3.076 2.815 3.207 . 0 0 "[ . 1 . 2]" 1
189 1 28 LEU HA 1 32 THR H . . 4.200 3.874 3.771 4.084 . 0 0 "[ . 1 . 2]" 1
190 1 28 LEU HA 1 32 THR MG . . 6.530 3.904 3.783 4.170 . 0 0 "[ . 1 . 2]" 1
191 1 28 LEU QD 1 29 ASN H . . 7.630 3.823 3.721 3.941 . 0 0 "[ . 1 . 2]" 1
192 1 28 LEU QD 1 31 VAL HB . . 7.630 3.978 3.868 4.133 . 0 0 "[ . 1 . 2]" 1
193 1 28 LEU QD 1 32 THR MG . . 8.660 2.079 1.983 2.515 . 0 0 "[ . 1 . 2]" 1
194 1 28 LEU HG 1 29 ASN H . . 3.670 3.106 2.946 3.289 . 0 0 "[ . 1 . 2]" 1
195 1 29 ASN H 1 29 ASN HA . . 2.900 2.891 2.855 2.919 0.019 10 0 "[ . 1 . 2]" 1
196 1 29 ASN H 1 29 ASN HB2 . . 2.620 2.191 2.144 2.259 . 0 0 "[ . 1 . 2]" 1
197 1 29 ASN H 1 29 ASN HB3 . . 2.900 2.975 2.935 3.027 0.127 10 0 "[ . 1 . 2]" 1
198 1 29 ASN H 1 30 LEU H . . 2.960 2.656 2.537 2.787 . 0 0 "[ . 1 . 2]" 1
199 1 29 ASN HA 1 29 ASN HB2 . . 2.770 2.762 2.707 2.808 0.038 10 0 "[ . 1 . 2]" 1
200 1 29 ASN HA 1 29 ASN HB3 . . 2.800 2.945 2.919 2.961 0.161 3 0 "[ . 1 . 2]" 1
201 1 29 ASN HA 1 32 THR H . . 4.230 3.430 3.301 3.680 . 0 0 "[ . 1 . 2]" 1
202 1 29 ASN HA 1 32 THR MG . . 6.190 3.711 3.494 4.411 . 0 0 "[ . 1 . 2]" 1
203 1 29 ASN HB2 1 30 LEU H . . 3.360 3.285 3.087 3.396 0.036 9 0 "[ . 1 . 2]" 1
204 1 29 ASN HB3 1 30 LEU H . . 3.300 2.410 2.315 2.503 . 0 0 "[ . 1 . 2]" 1
205 1 30 LEU H 1 30 LEU HA . . 2.800 2.888 2.871 2.911 0.111 9 0 "[ . 1 . 2]" 1
206 1 30 LEU H 1 30 LEU HG . . 2.680 2.156 2.061 2.274 . 0 0 "[ . 1 . 2]" 1
207 1 30 LEU H 1 31 VAL H . . 2.830 2.546 2.497 2.620 . 0 0 "[ . 1 . 2]" 1
208 1 30 LEU H 1 31 VAL MG2 . . 6.530 4.163 4.022 4.250 . 0 0 "[ . 1 . 2]" 1
209 1 30 LEU HA 1 30 LEU HG . . 3.610 3.623 3.599 3.644 0.034 17 0 "[ . 1 . 2]" 1
210 1 30 LEU HA 1 31 VAL H . . 3.300 3.378 3.341 3.403 0.103 2 0 "[ . 1 . 2]" 1
211 1 30 LEU HA 1 33 ARG H . . 3.890 3.513 3.349 3.692 . 0 0 "[ . 1 . 2]" 1
212 1 30 LEU HA 1 33 ARG QB . . 4.760 2.790 2.121 3.660 . 0 0 "[ . 1 . 2]" 1
213 1 30 LEU HA 1 33 ARG QD . . 6.380 3.222 2.044 4.001 . 0 0 "[ . 1 . 2]" 1
214 1 30 LEU QB 1 31 VAL MG2 . . 7.400 4.266 4.186 4.430 . 0 0 "[ . 1 . 2]" 1
215 1 30 LEU QD 1 31 VAL H . . 7.630 3.392 3.179 3.538 . 0 0 "[ . 1 . 2]" 1
216 1 30 LEU QD 1 31 VAL HA . . 7.630 3.820 3.524 3.992 . 0 0 "[ . 1 . 2]" 1
217 1 30 LEU QD 1 33 ARG QD . . 8.510 4.984 4.389 5.578 . 0 0 "[ . 1 . 2]" 1
218 1 30 LEU HG 1 31 VAL HA . . 5.500 4.652 4.524 4.759 . 0 0 "[ . 1 . 2]" 1
219 1 30 LEU HG 1 31 VAL MG2 . . 6.530 3.023 2.947 3.123 . 0 0 "[ . 1 . 2]" 1
220 1 31 VAL H 1 31 VAL HA . . 2.830 2.905 2.887 2.921 0.091 5 0 "[ . 1 . 2]" 1
221 1 31 VAL H 1 31 VAL HB . . 2.870 2.306 2.280 2.332 . 0 0 "[ . 1 . 2]" 1
222 1 31 VAL H 1 31 VAL MG1 . . 4.670 3.759 3.743 3.780 . 0 0 "[ . 1 . 2]" 1
223 1 31 VAL H 1 31 VAL MG2 . . 3.860 2.518 2.467 2.582 . 0 0 "[ . 1 . 2]" 1
224 1 31 VAL H 1 32 THR H . . 3.080 2.526 2.390 2.614 . 0 0 "[ . 1 . 2]" 1
225 1 31 VAL HA 1 31 VAL HB . . 2.830 2.974 2.969 2.980 0.150 14 0 "[ . 1 . 2]" 1
226 1 31 VAL HA 1 32 THR H . . 3.420 3.573 3.511 3.597 0.177 17 0 "[ . 1 . 2]" 1
227 1 31 VAL HA 1 33 ARG H . . 4.720 4.637 4.521 4.775 0.055 12 0 "[ . 1 . 2]" 1
228 1 31 VAL HA 1 34 GLN H . . 4.570 3.963 3.653 4.249 . 0 0 "[ . 1 . 2]" 1
229 1 31 VAL HA 1 34 GLN QB . . 5.110 3.487 2.455 4.211 . 0 0 "[ . 1 . 2]" 1
230 1 31 VAL HA 1 34 GLN QG . . 6.380 4.182 2.194 5.351 . 0 0 "[ . 1 . 2]" 1
231 1 31 VAL HB 1 32 THR H . . 3.140 2.852 2.745 3.054 . 0 0 "[ . 1 . 2]" 1
232 1 31 VAL HB 1 32 THR MG . . 6.530 3.820 3.680 3.885 . 0 0 "[ . 1 . 2]" 1
233 1 31 VAL MG1 1 32 THR H . . 5.440 3.479 3.349 3.643 . 0 0 "[ . 1 . 2]" 1
234 1 31 VAL MG1 1 32 THR HA . . 6.000 3.617 3.509 3.732 . 0 0 "[ . 1 . 2]" 1
235 1 31 VAL MG1 1 32 THR MG . . 7.560 3.386 2.969 3.565 . 0 0 "[ . 1 . 2]" 1
236 1 31 VAL MG2 1 32 THR H . . 4.920 4.116 4.062 4.198 . 0 0 "[ . 1 . 2]" 1
237 1 31 VAL MG2 1 32 THR HA . . 6.530 5.577 5.535 5.603 . 0 0 "[ . 1 . 2]" 1
238 1 31 VAL MG2 1 32 THR MG . . 7.560 4.986 4.828 5.044 . 0 0 "[ . 1 . 2]" 1
239 1 32 THR H 1 32 THR HB . . 3.390 3.569 3.518 3.606 0.216 3 0 "[ . 1 . 2]" 1
240 1 32 THR H 1 32 THR MG . . 4.260 2.685 2.467 2.961 . 0 0 "[ . 1 . 2]" 1
241 1 32 THR H 1 33 ARG H . . 3.080 2.624 2.341 2.829 . 0 0 "[ . 1 . 2]" 1
242 1 32 THR HA 1 33 ARG H . . 3.390 3.513 3.490 3.533 0.143 8 0 "[ . 1 . 2]" 1
243 1 32 THR HA 1 34 GLN H . . 4.260 4.063 3.648 4.302 0.042 19 0 "[ . 1 . 2]" 1
244 1 32 THR HA 1 35 ARG H . . 3.950 3.513 3.248 4.000 0.050 3 0 "[ . 1 . 2]" 1
245 1 32 THR HA 1 35 ARG QB . . 5.850 4.035 2.344 5.309 . 0 0 "[ . 1 . 2]" 1
246 1 32 THR HA 1 36 TYR QD . . 7.640 4.545 2.771 5.608 . 0 0 "[ . 1 . 2]" 1
247 1 32 THR HB 1 33 ARG H . . 3.330 3.382 3.338 3.440 0.110 20 0 "[ . 1 . 2]" 1
248 1 32 THR HB 1 36 TYR QD . . 7.640 3.090 2.077 4.490 . 0 0 "[ . 1 . 2]" 1
249 1 32 THR MG 1 33 ARG H . . 6.310 4.084 4.004 4.127 . 0 0 "[ . 1 . 2]" 1
250 1 32 THR MG 1 36 TYR QB . . 7.400 4.452 3.038 5.264 . 0 0 "[ . 1 . 2]" 1
251 1 32 THR MG 1 36 TYR QD . . 8.670 3.873 2.677 4.919 . 0 0 "[ . 1 . 2]" 1
252 1 32 THR MG 1 36 TYR QE . . 8.660 4.480 2.576 6.050 . 0 0 "[ . 1 . 2]" 1
253 1 33 ARG H 1 33 ARG QB . . 3.800 2.343 2.133 2.565 . 0 0 "[ . 1 . 2]" 1
254 1 33 ARG H 1 33 ARG QG . . 4.860 3.112 2.365 4.009 . 0 0 "[ . 1 . 2]" 1
255 1 33 ARG H 1 34 GLN H . . 3.080 3.006 2.828 3.106 0.026 10 0 "[ . 1 . 2]" 1
256 1 33 ARG HA 1 36 TYR QB . . 5.110 2.652 1.983 4.541 . 0 0 "[ . 1 . 2]" 1
257 1 33 ARG QB 1 34 GLN H . . 4.390 2.896 2.482 3.800 . 0 0 "[ . 1 . 2]" 1
258 1 33 ARG QB 1 34 GLN QG . . 7.250 4.280 2.835 5.492 . 0 0 "[ . 1 . 2]" 1
259 1 33 ARG QG 1 34 GLN H . . 6.380 4.015 2.188 4.595 . 0 0 "[ . 1 . 2]" 1
260 1 34 GLN H 1 34 GLN QB . . 3.900 2.204 1.966 2.626 . 0 0 "[ . 1 . 2]" 1
261 1 34 GLN H 1 34 GLN QG . . 5.140 3.156 2.081 3.860 . 0 0 "[ . 1 . 2]" 1
262 1 34 GLN H 1 35 ARG H . . 3.080 2.749 2.096 2.945 . 0 0 "[ . 1 . 2]" 1
263 1 34 GLN QB 1 35 ARG H . . 4.490 3.016 2.345 4.027 . 0 0 "[ . 1 . 2]" 1
264 1 35 ARG H 1 35 ARG QB . . 3.770 2.714 2.334 3.328 . 0 0 "[ . 1 . 2]" 1
265 1 35 ARG H 1 35 ARG HG2 . . 5.500 4.043 2.158 5.115 . 0 0 "[ . 1 . 2]" 1
266 1 35 ARG H 1 35 ARG QG . . 5.110 3.529 2.104 4.236 . 0 0 "[ . 1 . 2]" 1
267 1 35 ARG H 1 35 ARG HG3 . . 5.500 4.054 2.850 4.977 . 0 0 "[ . 1 . 2]" 1
268 1 35 ARG H 1 36 TYR H . . 3.300 2.773 2.112 3.280 . 0 0 "[ . 1 . 2]" 1
269 1 35 ARG QB 1 36 TYR H . . 4.390 3.760 2.239 4.022 . 0 0 "[ . 1 . 2]" 1
270 1 35 ARG QB 1 36 TYR QD . . 8.520 5.412 2.421 6.373 . 0 0 "[ . 1 . 2]" 1
271 1 36 TYR H 1 36 TYR HB2 . . 3.270 2.622 2.141 3.321 0.051 13 0 "[ . 1 . 2]" 1
272 1 36 TYR H 1 36 TYR QB . . 2.960 2.340 2.120 2.799 . 0 0 "[ . 1 . 2]" 1
273 1 36 TYR H 1 36 TYR HB3 . . 3.270 2.799 2.379 3.410 0.140 2 0 "[ . 1 . 2]" 1
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