NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612946 |
5mxt   |
34092 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mxt
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 177
_Distance_constraint_stats_list.Viol_count 392
_Distance_constraint_stats_list.Viol_total 622.021
_Distance_constraint_stats_list.Viol_max 0.282
_Distance_constraint_stats_list.Viol_rms 0.0338
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0793
_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 TRP 3.161 0.203 17 0 "[ . 1 . 2]"
1 2 TYR 4.217 0.273 8 0 "[ . 1 . 2]"
1 3 HIS 13.108 0.280 17 0 "[ . 1 . 2]"
1 4 ARG 8.591 0.280 17 0 "[ . 1 . 2]"
1 5 LEU 4.734 0.282 4 0 "[ . 1 . 2]"
1 6 SER 1.197 0.282 4 0 "[ . 1 . 2]"
1 7 HIS 4.642 0.239 5 0 "[ . 1 . 2]"
1 8 ILE 3.291 0.190 10 0 "[ . 1 . 2]"
1 9 HIS 3.216 0.179 5 0 "[ . 1 . 2]"
1 10 SER 1.559 0.217 20 0 "[ . 1 . 2]"
1 11 ARG 3.295 0.278 13 0 "[ . 1 . 2]"
1 12 LEU 0.350 0.118 18 0 "[ . 1 . 2]"
1 13 GLN 3.563 0.278 13 0 "[ . 1 . 2]"
1 14 ASP 0.968 0.155 5 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 1 TRP HA 1 1 TRP HD1 . . 4.180 3.007 2.943 3.304 . 0 0 "[ . 1 . 2]" 1
2 1 1 TRP HA 1 1 TRP HE3 . . 4.700 4.756 4.634 4.798 0.098 18 0 "[ . 1 . 2]" 1
3 1 1 TRP HA 1 2 TYR H . . 2.880 2.406 2.069 2.619 . 0 0 "[ . 1 . 2]" 1
4 1 1 TRP HA 1 2 TYR QB . . 5.220 4.303 4.006 4.436 . 0 0 "[ . 1 . 2]" 1
5 1 1 TRP QB 1 1 TRP HD1 . . 3.300 2.657 2.597 2.690 . 0 0 "[ . 1 . 2]" 1
6 1 1 TRP QB 1 1 TRP HE3 . . 3.720 2.573 2.516 2.657 . 0 0 "[ . 1 . 2]" 1
7 1 1 TRP QB 1 2 TYR H . . 3.710 3.395 3.107 3.788 0.078 15 0 "[ . 1 . 2]" 1
8 1 1 TRP QB 1 3 HIS H . . 4.740 3.932 3.154 4.943 0.203 17 0 "[ . 1 . 2]" 1
9 1 1 TRP QB 1 3 HIS HD2 . . 5.120 3.693 2.669 5.191 0.071 18 0 "[ . 1 . 2]" 1
10 1 1 TRP HB2 1 1 TRP HE3 . . 4.250 4.129 4.091 4.213 . 0 0 "[ . 1 . 2]" 1
11 1 1 TRP HB2 1 2 TYR H . . 4.280 3.938 3.734 4.206 . 0 0 "[ . 1 . 2]" 1
12 1 1 TRP HB3 1 1 TRP HE3 . . 4.250 2.599 2.539 2.686 . 0 0 "[ . 1 . 2]" 1
13 1 1 TRP HB3 1 2 TYR H . . 4.280 3.725 3.313 4.365 0.085 15 0 "[ . 1 . 2]" 1
14 1 1 TRP HD1 1 2 TYR H . . 4.420 3.551 3.364 4.115 . 0 0 "[ . 1 . 2]" 1
15 1 1 TRP HE3 1 3 HIS H . . 4.750 2.780 1.846 4.170 . 0 0 "[ . 1 . 2]" 1
16 1 1 TRP HZ3 1 3 HIS HA . . 5.500 3.387 2.449 5.667 0.167 15 0 "[ . 1 . 2]" 1
17 1 2 TYR H 1 2 TYR HA . . 2.880 2.773 2.185 2.882 0.002 6 0 "[ . 1 . 2]" 1
18 1 2 TYR H 1 2 TYR QB . . 3.390 2.256 2.122 2.796 . 0 0 "[ . 1 . 2]" 1
19 1 2 TYR HA 1 2 TYR QD . . 3.520 2.824 2.300 3.165 . 0 0 "[ . 1 . 2]" 1
20 1 2 TYR HA 1 4 ARG H . . 4.990 3.353 3.110 3.525 . 0 0 "[ . 1 . 2]" 1
21 1 2 TYR HA 1 5 LEU H . . 5.150 4.091 2.854 5.178 0.028 6 0 "[ . 1 . 2]" 1
22 1 2 TYR QB 1 3 HIS H . . 3.550 3.505 3.366 3.588 0.038 9 0 "[ . 1 . 2]" 1
23 1 2 TYR QB 1 3 HIS HA . . 5.340 4.629 4.210 4.741 . 0 0 "[ . 1 . 2]" 1
24 1 2 TYR QB 1 3 HIS HB3 . . 5.340 5.277 4.904 5.613 0.273 8 0 "[ . 1 . 2]" 1
25 1 2 TYR QB 1 5 LEU H . . 5.340 4.413 3.126 5.209 . 0 0 "[ . 1 . 2]" 1
26 1 2 TYR HB2 1 4 ARG H . . 5.500 5.214 4.583 5.580 0.080 5 0 "[ . 1 . 2]" 1
27 1 2 TYR HB3 1 4 ARG H . . 5.500 4.503 3.050 5.396 . 0 0 "[ . 1 . 2]" 1
28 1 2 TYR QD 1 3 HIS H . . 3.900 3.638 3.534 3.745 . 0 0 "[ . 1 . 2]" 1
29 1 2 TYR QD 1 4 ARG H . . 5.390 4.409 3.239 5.237 . 0 0 "[ . 1 . 2]" 1
30 1 2 TYR QD 1 5 LEU H . . 5.500 4.809 3.787 5.516 0.016 8 0 "[ . 1 . 2]" 1
31 1 2 TYR QE 1 3 HIS H . . 5.500 5.577 5.507 5.620 0.120 9 0 "[ . 1 . 2]" 1
32 1 3 HIS H 1 3 HIS HB2 . . 3.820 3.593 3.542 3.831 0.011 17 0 "[ . 1 . 2]" 1
33 1 3 HIS H 1 3 HIS HB3 . . 4.030 2.565 2.501 3.203 . 0 0 "[ . 1 . 2]" 1
34 1 3 HIS H 1 3 HIS HE1 . . 5.500 5.102 4.794 5.281 . 0 0 "[ . 1 . 2]" 1
35 1 3 HIS H 1 4 ARG HA . . 5.500 5.123 4.322 5.297 . 0 0 "[ . 1 . 2]" 1
36 1 3 HIS H 1 4 ARG HG2 . . 5.500 5.103 3.808 5.780 0.280 17 0 "[ . 1 . 2]" 1
37 1 3 HIS HA 1 4 ARG H . . 3.520 3.439 3.384 3.486 . 0 0 "[ . 1 . 2]" 1
38 1 3 HIS HB2 1 3 HIS HE1 . . 4.800 4.911 4.899 4.933 0.133 2 0 "[ . 1 . 2]" 1
39 1 3 HIS HB2 1 4 ARG H . . 4.390 4.137 4.059 4.204 . 0 0 "[ . 1 . 2]" 1
40 1 3 HIS HB3 1 4 ARG H . . 3.990 4.186 4.130 4.216 0.226 3 0 "[ . 1 . 2]" 1
41 1 3 HIS HE1 1 4 ARG H . . 4.610 4.501 4.232 4.661 0.051 14 0 "[ . 1 . 2]" 1
42 1 3 HIS HE1 1 4 ARG QB . . 4.730 4.138 3.045 4.776 0.046 16 0 "[ . 1 . 2]" 1
43 1 3 HIS HE1 1 4 ARG HG2 . . 4.720 3.562 2.561 4.837 0.117 17 0 "[ . 1 . 2]" 1
44 1 4 ARG H 1 4 ARG HB2 . . 3.800 2.561 2.015 3.655 . 0 0 "[ . 1 . 2]" 1
45 1 4 ARG H 1 4 ARG QB . . 3.240 2.273 1.993 2.701 . 0 0 "[ . 1 . 2]" 1
46 1 4 ARG H 1 4 ARG HB3 . . 3.800 3.168 2.315 3.605 . 0 0 "[ . 1 . 2]" 1
47 1 4 ARG H 1 4 ARG QD . . 4.970 4.066 3.214 4.553 . 0 0 "[ . 1 . 2]" 1
48 1 4 ARG HA 1 4 ARG QD . . 4.380 2.491 1.896 4.425 0.045 6 0 "[ . 1 . 2]" 1
49 1 4 ARG HA 1 4 ARG HG2 . . 3.970 3.020 2.376 4.231 0.261 10 0 "[ . 1 . 2]" 1
50 1 4 ARG HA 1 6 SER H . . 4.990 3.828 3.375 4.535 . 0 0 "[ . 1 . 2]" 1
51 1 4 ARG HA 1 7 HIS QB . . 4.930 3.176 2.201 4.003 . 0 0 "[ . 1 . 2]" 1
52 1 4 ARG QB 1 5 LEU H . . 4.280 3.408 2.949 4.108 . 0 0 "[ . 1 . 2]" 1
53 1 4 ARG QB 1 5 LEU HA . . 5.340 4.227 3.955 4.898 . 0 0 "[ . 1 . 2]" 1
54 1 4 ARG QB 1 6 SER H . . 5.340 4.824 4.461 5.124 . 0 0 "[ . 1 . 2]" 1
55 1 4 ARG QD 1 5 LEU HA . . 5.500 4.798 2.786 5.629 0.129 7 0 "[ . 1 . 2]" 1
56 1 4 ARG QD 1 7 HIS H . . 4.490 4.040 3.318 4.563 0.073 8 0 "[ . 1 . 2]" 1
57 1 4 ARG QD 1 8 ILE H . . 4.930 4.937 4.588 5.040 0.110 5 0 "[ . 1 . 2]" 1
58 1 4 ARG QD 1 8 ILE MD . . 4.680 4.347 3.107 4.753 0.073 3 0 "[ . 1 . 2]" 1
59 1 4 ARG HG3 1 7 HIS QB . . 5.340 4.849 3.200 5.459 0.119 2 0 "[ . 1 . 2]" 1
60 1 5 LEU H 1 5 LEU MD1 . . 5.230 4.054 3.575 4.249 . 0 0 "[ . 1 . 2]" 1
61 1 5 LEU H 1 5 LEU MD2 . . 5.230 3.922 2.339 4.228 . 0 0 "[ . 1 . 2]" 1
62 1 5 LEU H 1 6 SER H . . 4.020 2.630 2.363 2.827 . 0 0 "[ . 1 . 2]" 1
63 1 5 LEU HA 1 5 LEU MD1 . . 4.710 2.635 2.015 3.850 . 0 0 "[ . 1 . 2]" 1
64 1 5 LEU HA 1 5 LEU QD . . 3.660 2.186 1.906 3.150 . 0 0 "[ . 1 . 2]" 1
65 1 5 LEU HA 1 5 LEU MD2 . . 4.710 3.234 1.995 3.904 . 0 0 "[ . 1 . 2]" 1
66 1 5 LEU HA 1 7 HIS HB2 . . 5.500 5.559 5.223 5.739 0.239 5 0 "[ . 1 . 2]" 1
67 1 5 LEU HA 1 7 HIS HB3 . . 5.500 4.596 4.291 5.114 . 0 0 "[ . 1 . 2]" 1
68 1 5 LEU HA 1 8 ILE H . . 4.810 3.403 3.065 3.859 . 0 0 "[ . 1 . 2]" 1
69 1 5 LEU HA 1 8 ILE MD . . 4.240 2.740 2.213 4.260 0.020 11 0 "[ . 1 . 2]" 1
70 1 5 LEU HA 1 8 ILE QG . . 5.340 3.393 2.647 4.228 . 0 0 "[ . 1 . 2]" 1
71 1 5 LEU HA 1 9 HIS HE1 . . 5.160 5.033 4.196 5.217 0.057 3 0 "[ . 1 . 2]" 1
72 1 5 LEU HB3 1 5 LEU MD1 . . 3.590 2.863 2.292 3.231 . 0 0 "[ . 1 . 2]" 1
73 1 5 LEU HB3 1 5 LEU QD . . 2.900 2.230 2.104 2.280 . 0 0 "[ . 1 . 2]" 1
74 1 5 LEU HB3 1 6 SER H . . 3.140 3.059 2.627 3.422 0.282 4 0 "[ . 1 . 2]" 1
75 1 5 LEU HB3 1 9 HIS HE1 . . 5.500 4.802 3.824 5.542 0.042 9 0 "[ . 1 . 2]" 1
76 1 5 LEU QD 1 6 SER H . . 4.250 3.885 3.082 4.150 . 0 0 "[ . 1 . 2]" 1
77 1 5 LEU QD 1 7 HIS H . . 5.440 4.599 4.164 5.090 . 0 0 "[ . 1 . 2]" 1
78 1 5 LEU QD 1 9 HIS QB . . 5.280 4.822 3.919 5.320 0.040 5 0 "[ . 1 . 2]" 1
79 1 5 LEU QD 1 9 HIS HD2 . . 5.180 5.082 4.228 5.258 0.078 18 0 "[ . 1 . 2]" 1
80 1 5 LEU QD 1 9 HIS HE1 . . 3.970 2.285 1.944 3.405 . 0 0 "[ . 1 . 2]" 1
81 1 5 LEU MD1 1 6 SER H . . 5.130 4.454 3.153 5.068 . 0 0 "[ . 1 . 2]" 1
82 1 5 LEU MD1 1 9 HIS HE1 . . 4.880 2.824 2.130 4.881 0.001 5 0 "[ . 1 . 2]" 1
83 1 5 LEU MD2 1 6 SER H . . 5.130 4.438 3.311 4.742 . 0 0 "[ . 1 . 2]" 1
84 1 5 LEU MD2 1 9 HIS HE1 . . 4.880 2.893 1.947 4.848 . 0 0 "[ . 1 . 2]" 1
85 1 6 SER H 1 6 SER HA . . 2.880 2.858 2.832 2.902 0.022 20 0 "[ . 1 . 2]" 1
86 1 6 SER H 1 6 SER HB2 . . 3.590 2.823 2.400 3.590 . 0 0 "[ . 1 . 2]" 1
87 1 6 SER H 1 6 SER HB3 . . 3.590 2.755 2.434 3.585 . 0 0 "[ . 1 . 2]" 1
88 1 6 SER H 1 7 HIS QB . . 5.340 4.325 4.118 4.416 . 0 0 "[ . 1 . 2]" 1
89 1 6 SER HA 1 9 HIS H . . 5.470 3.486 3.018 3.940 . 0 0 "[ . 1 . 2]" 1
90 1 6 SER HA 1 9 HIS QB . . 4.500 3.163 2.583 4.398 . 0 0 "[ . 1 . 2]" 1
91 1 6 SER QB 1 7 HIS H . . 3.970 3.310 2.892 3.781 . 0 0 "[ . 1 . 2]" 1
92 1 6 SER QB 1 8 ILE H . . 5.340 4.975 4.762 5.282 . 0 0 "[ . 1 . 2]" 1
93 1 6 SER HB2 1 7 HIS H . . 4.580 3.982 3.039 4.341 . 0 0 "[ . 1 . 2]" 1
94 1 6 SER HB3 1 7 HIS H . . 4.580 3.742 2.954 4.287 . 0 0 "[ . 1 . 2]" 1
95 1 7 HIS H 1 7 HIS HB2 . . 3.910 2.469 2.334 2.576 . 0 0 "[ . 1 . 2]" 1
96 1 7 HIS H 1 7 HIS QB . . 3.400 2.202 2.175 2.297 . 0 0 "[ . 1 . 2]" 1
97 1 7 HIS H 1 7 HIS HB3 . . 3.910 2.489 2.388 2.633 . 0 0 "[ . 1 . 2]" 1
98 1 7 HIS H 1 8 ILE H . . 3.910 2.462 2.138 2.599 . 0 0 "[ . 1 . 2]" 1
99 1 7 HIS H 1 8 ILE MD . . 5.500 4.635 3.264 5.174 . 0 0 "[ . 1 . 2]" 1
100 1 7 HIS HA 1 7 HIS QB . . 2.640 2.404 2.368 2.458 . 0 0 "[ . 1 . 2]" 1
101 1 7 HIS QB 1 8 ILE H . . 3.910 2.740 2.443 3.038 . 0 0 "[ . 1 . 2]" 1
102 1 7 HIS QB 1 8 ILE MD . . 5.210 3.978 2.242 4.479 . 0 0 "[ . 1 . 2]" 1
103 1 7 HIS HB2 1 8 ILE H . . 4.510 3.932 3.740 4.101 . 0 0 "[ . 1 . 2]" 1
104 1 7 HIS HB2 1 8 ILE HA . . 5.500 5.600 5.504 5.690 0.190 10 0 "[ . 1 . 2]" 1
105 1 7 HIS HB3 1 8 ILE H . . 4.510 2.797 2.477 3.131 . 0 0 "[ . 1 . 2]" 1
106 1 7 HIS HB3 1 8 ILE HA . . 5.500 4.202 4.060 4.382 . 0 0 "[ . 1 . 2]" 1
107 1 7 HIS HE1 1 11 ARG QD . . 4.120 4.035 3.233 4.177 0.057 13 0 "[ . 1 . 2]" 1
108 1 7 HIS HE1 1 11 ARG QG . . 5.340 4.762 4.178 5.335 . 0 0 "[ . 1 . 2]" 1
109 1 8 ILE H 1 8 ILE HB . . 3.350 2.365 2.260 2.540 . 0 0 "[ . 1 . 2]" 1
110 1 8 ILE H 1 8 ILE MD . . 3.640 3.284 2.108 3.663 0.023 10 0 "[ . 1 . 2]" 1
111 1 8 ILE H 1 8 ILE HG12 . . 3.980 3.510 2.073 3.969 . 0 0 "[ . 1 . 2]" 1
112 1 8 ILE H 1 8 ILE HG13 . . 3.980 2.531 2.036 3.851 . 0 0 "[ . 1 . 2]" 1
113 1 8 ILE H 1 8 ILE MG . . 4.310 3.731 3.691 3.763 . 0 0 "[ . 1 . 2]" 1
114 1 8 ILE H 1 9 HIS H . . 3.900 2.563 2.342 2.753 . 0 0 "[ . 1 . 2]" 1
115 1 8 ILE HA 1 8 ILE MG . . 3.180 2.469 2.322 2.578 . 0 0 "[ . 1 . 2]" 1
116 1 8 ILE HA 1 11 ARG QB . . 5.180 3.347 2.356 4.345 . 0 0 "[ . 1 . 2]" 1
117 1 8 ILE HA 1 11 ARG QD . . 5.500 3.281 2.583 4.290 . 0 0 "[ . 1 . 2]" 1
118 1 8 ILE HB 1 8 ILE MD . . 3.490 2.427 2.330 3.250 . 0 0 "[ . 1 . 2]" 1
119 1 8 ILE HB 1 9 HIS H . . 3.910 2.832 2.632 3.185 . 0 0 "[ . 1 . 2]" 1
120 1 8 ILE QG 1 9 HIS H . . 4.840 4.208 3.893 4.654 . 0 0 "[ . 1 . 2]" 1
121 1 8 ILE HG12 1 9 HIS H . . 5.490 5.075 4.079 5.288 . 0 0 "[ . 1 . 2]" 1
122 1 8 ILE HG13 1 9 HIS H . . 5.490 4.532 4.284 5.181 . 0 0 "[ . 1 . 2]" 1
123 1 8 ILE MG 1 9 HIS H . . 3.820 3.498 3.245 3.840 0.020 19 0 "[ . 1 . 2]" 1
124 1 8 ILE MG 1 9 HIS QB . . 5.340 4.693 4.390 5.030 . 0 0 "[ . 1 . 2]" 1
125 1 8 ILE MG 1 10 SER H . . 5.400 4.858 4.431 5.323 . 0 0 "[ . 1 . 2]" 1
126 1 8 ILE MG 1 11 ARG H . . 5.480 4.479 3.901 4.727 . 0 0 "[ . 1 . 2]" 1
127 1 8 ILE MG 1 11 ARG QD . . 4.980 3.822 2.621 4.986 0.006 14 0 "[ . 1 . 2]" 1
128 1 8 ILE MG 1 12 LEU H . . 5.500 4.713 3.379 5.607 0.107 13 0 "[ . 1 . 2]" 1
129 1 9 HIS H 1 9 HIS HB2 . . 3.640 2.414 2.314 2.659 . 0 0 "[ . 1 . 2]" 1
130 1 9 HIS H 1 9 HIS HB3 . . 3.640 3.575 3.552 3.596 . 0 0 "[ . 1 . 2]" 1
131 1 9 HIS H 1 9 HIS HE1 . . 4.680 4.615 4.321 4.859 0.179 5 0 "[ . 1 . 2]" 1
132 1 9 HIS HA 1 9 HIS HE1 . . 5.190 5.169 4.881 5.298 0.108 19 0 "[ . 1 . 2]" 1
133 1 9 HIS HA 1 13 GLN H . . 4.480 4.314 3.555 4.584 0.104 20 0 "[ . 1 . 2]" 1
134 1 9 HIS QB 1 9 HIS HE1 . . 4.550 4.563 4.535 4.588 0.038 16 0 "[ . 1 . 2]" 1
135 1 9 HIS QB 1 10 SER H . . 3.740 2.980 2.689 3.442 . 0 0 "[ . 1 . 2]" 1
136 1 9 HIS QB 1 10 SER HA . . 5.340 4.048 3.922 4.460 . 0 0 "[ . 1 . 2]" 1
137 1 9 HIS HB2 1 10 SER H . . 4.290 3.138 2.830 3.907 . 0 0 "[ . 1 . 2]" 1
138 1 9 HIS HB3 1 10 SER H . . 4.290 3.925 2.740 4.289 . 0 0 "[ . 1 . 2]" 1
139 1 10 SER H 1 10 SER HB2 . . 3.760 3.116 2.415 3.630 . 0 0 "[ . 1 . 2]" 1
140 1 10 SER H 1 10 SER HB3 . . 3.760 2.868 2.385 3.977 0.217 20 0 "[ . 1 . 2]" 1
141 1 10 SER HA 1 13 GLN H . . 4.670 3.233 2.843 4.132 . 0 0 "[ . 1 . 2]" 1
142 1 10 SER HA 1 13 GLN HB2 . . 5.500 3.412 2.166 5.701 0.201 19 0 "[ . 1 . 2]" 1
143 1 10 SER HA 1 13 GLN HB3 . . 5.500 3.230 2.080 5.535 0.035 20 0 "[ . 1 . 2]" 1
144 1 10 SER HA 1 14 ASP H . . 5.500 3.887 2.874 4.360 . 0 0 "[ . 1 . 2]" 1
145 1 10 SER HA 1 14 ASP QB . . 5.340 4.628 2.252 5.401 0.061 1 0 "[ . 1 . 2]" 1
146 1 10 SER QB 1 11 ARG H . . 3.920 3.380 2.698 3.880 . 0 0 "[ . 1 . 2]" 1
147 1 10 SER QB 1 14 ASP H . . 4.920 4.879 4.098 5.075 0.155 5 0 "[ . 1 . 2]" 1
148 1 10 SER QB 1 14 ASP QB . . 5.120 4.579 3.191 5.138 0.018 6 0 "[ . 1 . 2]" 1
149 1 10 SER HB2 1 11 ARG H . . 4.580 3.884 2.869 4.345 . 0 0 "[ . 1 . 2]" 1
150 1 10 SER HB3 1 11 ARG H . . 4.580 3.910 2.743 4.488 . 0 0 "[ . 1 . 2]" 1
151 1 11 ARG H 1 11 ARG HB2 . . 3.910 2.509 2.355 3.310 . 0 0 "[ . 1 . 2]" 1
152 1 11 ARG H 1 11 ARG QB . . 3.380 2.342 2.170 2.629 . 0 0 "[ . 1 . 2]" 1
153 1 11 ARG H 1 11 ARG HB3 . . 3.910 3.154 2.404 3.778 . 0 0 "[ . 1 . 2]" 1
154 1 11 ARG H 1 11 ARG QG . . 4.390 2.963 2.123 4.072 . 0 0 "[ . 1 . 2]" 1
155 1 11 ARG H 1 13 GLN H . . 4.270 3.739 2.621 3.935 . 0 0 "[ . 1 . 2]" 1
156 1 11 ARG HA 1 11 ARG QD . . 4.440 4.087 3.904 4.245 . 0 0 "[ . 1 . 2]" 1
157 1 11 ARG HA 1 11 ARG HG2 . . 4.130 2.760 2.441 3.191 . 0 0 "[ . 1 . 2]" 1
158 1 11 ARG HA 1 11 ARG QG . . 3.580 2.398 2.314 2.446 . 0 0 "[ . 1 . 2]" 1
159 1 11 ARG HA 1 11 ARG HG3 . . 4.130 2.827 2.392 3.168 . 0 0 "[ . 1 . 2]" 1
160 1 11 ARG QB 1 13 GLN H . . 4.690 4.648 4.139 4.784 0.094 5 0 "[ . 1 . 2]" 1
161 1 11 ARG HB2 1 13 GLN H . . 5.500 5.285 4.952 5.775 0.275 16 0 "[ . 1 . 2]" 1
162 1 11 ARG HB3 1 13 GLN H . . 5.500 5.305 4.269 5.778 0.278 13 0 "[ . 1 . 2]" 1
163 1 12 LEU H 1 12 LEU HB2 . . 3.260 2.836 2.624 3.378 0.118 18 0 "[ . 1 . 2]" 1
164 1 12 LEU H 1 13 GLN H . . 4.250 2.213 1.703 2.489 . 0 0 "[ . 1 . 2]" 1
165 1 12 LEU HA 1 12 LEU MD1 . . 4.280 3.487 3.317 3.544 . 0 0 "[ . 1 . 2]" 1
166 1 12 LEU HA 1 12 LEU MD2 . . 4.280 3.317 2.142 3.548 . 0 0 "[ . 1 . 2]" 1
167 1 12 LEU HB3 1 13 GLN H . . 3.750 3.010 2.831 3.276 . 0 0 "[ . 1 . 2]" 1
168 1 12 LEU QD 1 13 GLN H . . 4.500 3.284 3.164 3.493 . 0 0 "[ . 1 . 2]" 1
169 1 12 LEU QD 1 13 GLN HA . . 3.450 2.873 2.646 3.436 . 0 0 "[ . 1 . 2]" 1
170 1 12 LEU QD 1 13 GLN QG . . 5.280 3.905 2.328 4.969 . 0 0 "[ . 1 . 2]" 1
171 1 12 LEU MD1 1 13 GLN H . . 5.500 4.763 3.338 5.188 . 0 0 "[ . 1 . 2]" 1
172 1 12 LEU MD2 1 13 GLN H . . 5.500 3.495 3.203 4.433 . 0 0 "[ . 1 . 2]" 1
173 1 13 GLN H 1 13 GLN QB . . 3.560 2.315 2.166 2.990 . 0 0 "[ . 1 . 2]" 1
174 1 13 GLN H 1 13 GLN QG . . 4.300 3.421 2.176 4.110 . 0 0 "[ . 1 . 2]" 1
175 1 13 GLN HA 1 13 GLN QB . . 2.610 2.355 2.174 2.405 . 0 0 "[ . 1 . 2]" 1
176 1 13 GLN HB2 1 14 ASP H . . 5.350 3.887 2.878 4.430 . 0 0 "[ . 1 . 2]" 1
177 1 13 GLN HB3 1 14 ASP H . . 5.350 3.394 2.716 4.473 . 0 0 "[ . 1 . 2]" 1
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