NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378777 |
1ho2   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ho2
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 321
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 2.370
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.0624
_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 HIS 0.071 0.071 1 0 "[ ]"
1 2 SER 0.196 0.071 1 0 "[ ]"
1 3 LYS 0.167 0.068 1 0 "[ ]"
1 4 GLY 0.122 0.080 1 0 "[ ]"
1 5 LEU 0.170 0.080 1 0 "[ ]"
1 6 GLN 0.180 0.082 1 0 "[ ]"
1 7 ILE 0.291 0.088 1 0 "[ ]"
1 8 LEU 0.163 0.089 1 0 "[ ]"
1 9 GLY 0.173 0.092 1 0 "[ ]"
1 10 ARG 0.253 0.085 1 0 "[ ]"
1 11 THR 0.148 0.074 1 0 "[ ]"
1 12 LEU 0.486 0.092 1 0 "[ ]"
1 13 LYS 0.357 0.095 1 0 "[ ]"
1 14 ALA 0.118 0.088 1 0 "[ ]"
1 15 SER 0.224 0.095 1 0 "[ ]"
1 16 MET 0.394 0.089 1 0 "[ ]"
1 17 ARG 0.057 0.030 1 0 "[ ]"
1 18 GLU 0.306 0.087 1 0 "[ ]"
1 19 LEU 0.133 0.072 1 0 "[ ]"
1 20 GLY 0.046 0.046 1 0 "[ ]"
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 HIS H1 1 1 HIS QB . . 3.760 2.509 2.509 2.509 . 0 0 "[ ]" 1
2 1 1 HIS H1 1 2 SER H . . 3.800 3.871 3.871 3.871 0.071 1 0 "[ ]" 1
3 1 1 HIS H1 1 2 SER HA . . 6.500 5.359 5.359 5.359 . 0 0 "[ ]" 1
4 1 1 HIS H1 1 3 LYS H . . 3.700 3.667 3.667 3.667 . 0 0 "[ ]" 1
5 1 1 HIS QB 1 2 SER H . . 4.840 1.918 1.918 1.918 . 0 0 "[ ]" 1
6 1 1 HIS HB2 1 2 SER H . . 5.300 2.380 2.380 2.380 . 0 0 "[ ]" 1
7 1 1 HIS HB3 1 2 SER H . . 5.300 2.023 2.023 2.023 . 0 0 "[ ]" 1
8 1 2 SER H 1 2 SER HB2 . . 4.100 2.704 2.704 2.704 . 0 0 "[ ]" 1
9 1 2 SER H 1 2 SER HB3 . . 4.100 3.384 3.384 3.384 . 0 0 "[ ]" 1
10 1 2 SER H 1 3 LYS H . . 3.100 3.157 3.157 3.157 0.057 1 0 "[ ]" 1
11 1 2 SER HA 1 3 LYS H . . 3.200 3.268 3.268 3.268 0.068 1 0 "[ ]" 1
12 1 2 SER HA 1 4 GLY H . . 5.800 3.005 3.005 3.005 . 0 0 "[ ]" 1
13 1 2 SER QB 1 4 GLY H . . 4.680 4.314 4.314 4.314 . 0 0 "[ ]" 1
14 1 2 SER QB 1 5 LEU QD . . 10.970 2.411 2.411 2.411 . 0 0 "[ ]" 1
15 1 2 SER HB2 1 3 LYS H . . 5.300 3.584 3.584 3.584 . 0 0 "[ ]" 1
16 1 2 SER HB3 1 3 LYS H . . 5.300 4.402 4.402 4.402 . 0 0 "[ ]" 1
17 1 3 LYS H 1 5 LEU H . . 5.200 4.234 4.234 4.234 . 0 0 "[ ]" 1
18 1 3 LYS HA 1 3 LYS HG2 . . 3.800 2.521 2.521 2.521 . 0 0 "[ ]" 1
19 1 3 LYS HA 1 3 LYS QG . . 3.500 2.405 2.405 2.405 . 0 0 "[ ]" 1
20 1 3 LYS HA 1 3 LYS HG3 . . 3.800 3.036 3.036 3.036 . 0 0 "[ ]" 1
21 1 3 LYS HA 1 5 LEU H . . 3.800 3.842 3.842 3.842 0.042 1 0 "[ ]" 1
22 1 3 LYS HA 1 6 GLN H . . 5.200 3.641 3.641 3.641 . 0 0 "[ ]" 1
23 1 3 LYS HA 1 6 GLN HB2 . . 4.300 2.145 2.145 2.145 . 0 0 "[ ]" 1
24 1 3 LYS HA 1 6 GLN QB . . 3.780 2.127 2.127 2.127 . 0 0 "[ ]" 1
25 1 3 LYS HA 1 6 GLN HB3 . . 4.300 3.509 3.509 3.509 . 0 0 "[ ]" 1
26 1 3 LYS HA 1 6 GLN HG2 . . 5.800 4.023 4.023 4.023 . 0 0 "[ ]" 1
27 1 3 LYS HA 1 6 GLN QG . . 5.340 3.115 3.115 3.115 . 0 0 "[ ]" 1
28 1 3 LYS HA 1 6 GLN HG3 . . 5.800 3.244 3.244 3.244 . 0 0 "[ ]" 1
29 1 3 LYS HA 1 7 ILE MD . . 8.530 3.530 3.530 3.530 . 0 0 "[ ]" 1
30 1 3 LYS QB 1 4 GLY H . . 5.680 2.942 2.942 2.942 . 0 0 "[ ]" 1
31 1 3 LYS QB 1 7 ILE MD . . 8.900 2.595 2.595 2.595 . 0 0 "[ ]" 1
32 1 3 LYS QD 1 7 ILE MD . . 6.800 4.353 4.353 4.353 . 0 0 "[ ]" 1
33 1 4 GLY H 1 4 GLY HA2 . . 2.900 2.942 2.942 2.942 0.042 1 0 "[ ]" 1
34 1 4 GLY H 1 4 GLY QA . . 2.660 2.248 2.248 2.248 . 0 0 "[ ]" 1
35 1 4 GLY H 1 4 GLY HA3 . . 2.900 2.333 2.333 2.333 . 0 0 "[ ]" 1
36 1 4 GLY H 1 5 LEU H . . 4.000 2.528 2.528 2.528 . 0 0 "[ ]" 1
37 1 4 GLY H 1 5 LEU HA . . 5.000 5.080 5.080 5.080 0.080 1 0 "[ ]" 1
38 1 4 GLY H 1 5 LEU QD . . 10.100 4.576 4.576 4.576 . 0 0 "[ ]" 1
39 1 4 GLY H 1 7 ILE MD . . 8.530 5.300 5.300 5.300 . 0 0 "[ ]" 1
40 1 4 GLY QA 1 5 LEU QD . . 9.340 4.760 4.760 4.760 . 0 0 "[ ]" 1
41 1 4 GLY QA 1 6 GLN H . . 6.080 4.438 4.438 4.438 . 0 0 "[ ]" 1
42 1 4 GLY QA 1 8 LEU QD . . 9.340 2.442 2.442 2.442 . 0 0 "[ ]" 1
43 1 4 GLY HA2 1 5 LEU MD1 . . 11.670 6.487 6.487 6.487 . 0 0 "[ ]" 1
44 1 4 GLY HA2 1 5 LEU MD2 . . 11.670 6.142 6.142 6.142 . 0 0 "[ ]" 1
45 1 4 GLY HA2 1 8 LEU MD1 . . 11.670 2.507 2.507 2.507 . 0 0 "[ ]" 1
46 1 4 GLY HA2 1 8 LEU MD2 . . 11.670 4.120 4.120 4.120 . 0 0 "[ ]" 1
47 1 4 GLY HA3 1 5 LEU MD1 . . 11.670 6.457 6.457 6.457 . 0 0 "[ ]" 1
48 1 4 GLY HA3 1 5 LEU MD2 . . 11.670 5.404 5.404 5.404 . 0 0 "[ ]" 1
49 1 4 GLY HA3 1 8 LEU MD1 . . 11.670 3.713 3.713 3.713 . 0 0 "[ ]" 1
50 1 4 GLY HA3 1 8 LEU MD2 . . 11.670 4.683 4.683 4.683 . 0 0 "[ ]" 1
51 1 5 LEU H 1 5 LEU HB2 . . 4.000 3.946 3.946 3.946 . 0 0 "[ ]" 1
52 1 5 LEU H 1 5 LEU QB . . 3.650 3.056 3.056 3.056 . 0 0 "[ ]" 1
53 1 5 LEU H 1 5 LEU HB3 . . 4.000 3.183 3.183 3.183 . 0 0 "[ ]" 1
54 1 5 LEU H 1 6 GLN QG . . 4.280 3.817 3.817 3.817 . 0 0 "[ ]" 1
55 1 5 LEU HA 1 5 LEU HB2 . . 2.900 2.335 2.335 2.335 . 0 0 "[ ]" 1
56 1 5 LEU HA 1 5 LEU HB3 . . 2.900 2.458 2.458 2.458 . 0 0 "[ ]" 1
57 1 5 LEU HA 1 8 LEU H . . 3.800 3.736 3.736 3.736 . 0 0 "[ ]" 1
58 1 5 LEU HA 1 8 LEU QB . . 4.880 2.774 2.774 2.774 . 0 0 "[ ]" 1
59 1 5 LEU HA 1 8 LEU MD1 . . 7.730 3.422 3.422 3.422 . 0 0 "[ ]" 1
60 1 5 LEU HA 1 8 LEU QD . . 6.410 3.123 3.123 3.123 . 0 0 "[ ]" 1
61 1 5 LEU HA 1 8 LEU MD2 . . 7.730 3.604 3.604 3.604 . 0 0 "[ ]" 1
62 1 5 LEU HA 1 9 GLY H . . 4.500 3.673 3.673 3.673 . 0 0 "[ ]" 1
63 1 5 LEU QB 1 8 LEU QD . . 7.070 4.217 4.217 4.217 . 0 0 "[ ]" 1
64 1 5 LEU QB 1 9 GLY H . . 5.180 4.527 4.527 4.527 . 0 0 "[ ]" 1
65 1 5 LEU QB 1 9 GLY QA . . 7.550 4.878 4.878 4.878 . 0 0 "[ ]" 1
66 1 5 LEU QD 1 6 GLN H . . 7.270 2.839 2.839 2.839 . 0 0 "[ ]" 1
67 1 5 LEU QD 1 6 GLN HA . . 6.900 2.875 2.875 2.875 . 0 0 "[ ]" 1
68 1 5 LEU MD1 1 6 GLN H . . 7.830 2.906 2.906 2.906 . 0 0 "[ ]" 1
69 1 5 LEU MD1 1 6 GLN HA . . 7.830 2.887 2.887 2.887 . 0 0 "[ ]" 1
70 1 5 LEU MD2 1 6 GLN H . . 7.830 3.982 3.982 3.982 . 0 0 "[ ]" 1
71 1 5 LEU MD2 1 6 GLN HA . . 7.830 5.300 5.300 5.300 . 0 0 "[ ]" 1
72 1 5 LEU HG 1 6 GLN HA . . 4.100 4.148 4.148 4.148 0.048 1 0 "[ ]" 1
73 1 6 GLN H 1 6 GLN HA . . 2.600 2.682 2.682 2.682 0.082 1 0 "[ ]" 1
74 1 6 GLN H 1 7 ILE MD . . 7.030 5.606 5.606 5.606 . 0 0 "[ ]" 1
75 1 6 GLN H 1 10 ARG QD . . 6.880 5.049 5.049 5.049 . 0 0 "[ ]" 1
76 1 6 GLN HA 1 6 GLN HG2 . . 4.000 2.648 2.648 2.648 . 0 0 "[ ]" 1
77 1 6 GLN HA 1 6 GLN QG . . 3.650 2.591 2.591 2.591 . 0 0 "[ ]" 1
78 1 6 GLN HA 1 6 GLN HG3 . . 4.000 3.675 3.675 3.675 . 0 0 "[ ]" 1
79 1 6 GLN HA 1 10 ARG QB . . 5.880 4.555 4.555 4.555 . 0 0 "[ ]" 1
80 1 6 GLN HA 1 10 ARG QD . . 7.280 3.072 3.072 3.072 . 0 0 "[ ]" 1
81 1 6 GLN HA 1 10 ARG QG . . 4.580 3.808 3.808 3.808 . 0 0 "[ ]" 1
82 1 6 GLN HB2 1 7 ILE H . . 2.800 2.321 2.321 2.321 . 0 0 "[ ]" 1
83 1 6 GLN HB3 1 7 ILE H . . 2.800 2.850 2.850 2.850 0.050 1 0 "[ ]" 1
84 1 6 GLN QG 1 7 ILE H . . 4.680 4.088 4.088 4.088 . 0 0 "[ ]" 1
85 1 7 ILE H 1 7 ILE HB . . 2.800 2.336 2.336 2.336 . 0 0 "[ ]" 1
86 1 7 ILE H 1 7 ILE QG . . 3.680 2.242 2.242 2.242 . 0 0 "[ ]" 1
87 1 7 ILE H 1 8 LEU H . . 2.900 2.718 2.718 2.718 . 0 0 "[ ]" 1
88 1 7 ILE H 1 8 LEU QB . . 5.780 4.661 4.661 4.661 . 0 0 "[ ]" 1
89 1 7 ILE H 1 8 LEU QD . . 8.600 3.569 3.569 3.569 . 0 0 "[ ]" 1
90 1 7 ILE H 1 9 GLY H . . 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 1
91 1 7 ILE HA 1 7 ILE HB . . 2.900 2.988 2.988 2.988 0.088 1 0 "[ ]" 1
92 1 7 ILE HA 1 7 ILE HG12 . . 3.400 2.553 2.553 2.553 . 0 0 "[ ]" 1
93 1 7 ILE HA 1 7 ILE HG13 . . 3.400 2.763 2.763 2.763 . 0 0 "[ ]" 1
94 1 7 ILE HA 1 9 GLY H . . 5.800 4.625 4.625 4.625 . 0 0 "[ ]" 1
95 1 7 ILE HA 1 10 ARG H . . 3.300 3.380 3.380 3.380 0.080 1 0 "[ ]" 1
96 1 7 ILE HA 1 10 ARG QB . . 5.080 2.239 2.239 2.239 . 0 0 "[ ]" 1
97 1 7 ILE HA 1 10 ARG QD . . 7.180 3.049 3.049 3.049 . 0 0 "[ ]" 1
98 1 7 ILE HA 1 10 ARG QG . . 6.680 4.164 4.164 4.164 . 0 0 "[ ]" 1
99 1 7 ILE HA 1 11 THR HB . . 5.000 5.073 5.073 5.073 0.073 1 0 "[ ]" 1
100 1 7 ILE HA 1 11 THR MG . . 7.030 5.779 5.779 5.779 . 0 0 "[ ]" 1
101 1 7 ILE HB 1 7 ILE QG . . 2.690 2.440 2.440 2.440 . 0 0 "[ ]" 1
102 1 7 ILE HB 1 8 LEU H . . 3.300 2.979 2.979 2.979 . 0 0 "[ ]" 1
103 1 7 ILE MD 1 8 LEU H . . 7.030 4.846 4.846 4.846 . 0 0 "[ ]" 1
104 1 7 ILE QG 1 8 LEU H . . 6.080 4.292 4.292 4.292 . 0 0 "[ ]" 1
105 1 7 ILE QG 1 11 THR H . . 5.880 5.316 5.316 5.316 . 0 0 "[ ]" 1
106 1 7 ILE MG 1 8 LEU H . . 7.830 3.574 3.574 3.574 . 0 0 "[ ]" 1
107 1 7 ILE MG 1 8 LEU HA . . 7.030 3.678 3.678 3.678 . 0 0 "[ ]" 1
108 1 7 ILE MG 1 10 ARG H . . 7.330 4.936 4.936 4.936 . 0 0 "[ ]" 1
109 1 7 ILE MG 1 10 ARG QB . . 7.400 3.784 3.784 3.784 . 0 0 "[ ]" 1
110 1 7 ILE MG 1 11 THR H . . 7.230 3.844 3.844 3.844 . 0 0 "[ ]" 1
111 1 7 ILE MG 1 11 THR HA . . 7.030 4.926 4.926 4.926 . 0 0 "[ ]" 1
112 1 7 ILE MG 1 11 THR HB . . 7.630 3.855 3.855 3.855 . 0 0 "[ ]" 1
113 1 7 ILE MG 1 11 THR MG . . 9.060 3.969 3.969 3.969 . 0 0 "[ ]" 1
114 1 8 LEU H 1 8 LEU HG . . 3.600 3.673 3.673 3.673 0.073 1 0 "[ ]" 1
115 1 8 LEU H 1 9 GLY H . . 3.100 2.724 2.724 2.724 . 0 0 "[ ]" 1
116 1 8 LEU H 1 10 ARG QB . . 5.580 4.688 4.688 4.688 . 0 0 "[ ]" 1
117 1 8 LEU HA 1 8 LEU HG . . 3.600 2.444 2.444 2.444 . 0 0 "[ ]" 1
118 1 8 LEU HA 1 12 LEU H . . 3.400 3.489 3.489 3.489 0.089 1 0 "[ ]" 1
119 1 8 LEU HA 1 12 LEU QB . . 5.680 4.666 4.666 4.666 . 0 0 "[ ]" 1
120 1 8 LEU QB 1 9 GLY H . . 5.480 2.545 2.545 2.545 . 0 0 "[ ]" 1
121 1 8 LEU QB 1 9 GLY HA2 . . 7.680 3.996 3.996 3.996 . 0 0 "[ ]" 1
122 1 8 LEU QB 1 9 GLY QA . . 7.230 3.690 3.690 3.690 . 0 0 "[ ]" 1
123 1 8 LEU QB 1 9 GLY HA3 . . 7.680 4.337 4.337 4.337 . 0 0 "[ ]" 1
124 1 8 LEU QB 1 10 ARG H . . 6.280 4.746 4.746 4.746 . 0 0 "[ ]" 1
125 1 8 LEU QB 1 12 LEU QD . . 8.670 2.708 2.708 2.708 . 0 0 "[ ]" 1
126 1 8 LEU QD 1 9 GLY H . . 8.600 3.851 3.851 3.851 . 0 0 "[ ]" 1
127 1 8 LEU QD 1 12 LEU HG . . 6.400 4.698 4.698 4.698 . 0 0 "[ ]" 1
128 1 8 LEU HG 1 9 GLY H . . 5.800 5.042 5.042 5.042 . 0 0 "[ ]" 1
129 1 8 LEU HG 1 12 LEU QD . . 5.900 4.299 4.299 4.299 . 0 0 "[ ]" 1
130 1 9 GLY H 1 9 GLY HA2 . . 2.900 2.841 2.841 2.841 . 0 0 "[ ]" 1
131 1 9 GLY H 1 9 GLY QA . . 2.660 2.198 2.198 2.198 . 0 0 "[ ]" 1
132 1 9 GLY H 1 9 GLY HA3 . . 2.900 2.289 2.289 2.289 . 0 0 "[ ]" 1
133 1 9 GLY H 1 10 ARG H . . 3.200 2.773 2.773 2.773 . 0 0 "[ ]" 1
134 1 9 GLY H 1 10 ARG QB . . 5.580 4.512 4.512 4.512 . 0 0 "[ ]" 1
135 1 9 GLY H 1 12 LEU H . . 4.500 4.592 4.592 4.592 0.092 1 0 "[ ]" 1
136 1 9 GLY H 1 12 LEU QD . . 8.600 3.870 3.870 3.870 . 0 0 "[ ]" 1
137 1 9 GLY QA 1 11 THR H . . 5.380 4.277 4.277 4.277 . 0 0 "[ ]" 1
138 1 9 GLY QA 1 12 LEU H . . 5.120 3.526 3.526 3.526 . 0 0 "[ ]" 1
139 1 9 GLY QA 1 12 LEU QB . . 5.000 2.459 2.459 2.459 . 0 0 "[ ]" 1
140 1 9 GLY QA 1 12 LEU QD . . 9.340 2.578 2.578 2.578 . 0 0 "[ ]" 1
141 1 9 GLY QA 1 12 LEU HG . . 5.080 4.150 4.150 4.150 . 0 0 "[ ]" 1
142 1 9 GLY QA 1 13 LYS H . . 6.280 3.804 3.804 3.804 . 0 0 "[ ]" 1
143 1 9 GLY HA2 1 10 ARG H . . 3.600 3.645 3.645 3.645 0.045 1 0 "[ ]" 1
144 1 9 GLY HA2 1 12 LEU H . . 5.800 3.629 3.629 3.629 . 0 0 "[ ]" 1
145 1 9 GLY HA2 1 12 LEU HB2 . . 5.650 2.505 2.505 2.505 . 0 0 "[ ]" 1
146 1 9 GLY HA2 1 12 LEU HB3 . . 5.650 3.978 3.978 3.978 . 0 0 "[ ]" 1
147 1 9 GLY HA2 1 12 LEU MD1 . . 11.670 2.618 2.618 2.618 . 0 0 "[ ]" 1
148 1 9 GLY HA2 1 12 LEU MD2 . . 11.670 4.976 4.976 4.976 . 0 0 "[ ]" 1
149 1 9 GLY HA3 1 10 ARG H . . 3.600 2.824 2.824 2.824 . 0 0 "[ ]" 1
150 1 9 GLY HA3 1 12 LEU H . . 5.800 4.788 4.788 4.788 . 0 0 "[ ]" 1
151 1 9 GLY HA3 1 12 LEU HB2 . . 5.650 4.163 4.163 4.163 . 0 0 "[ ]" 1
152 1 9 GLY HA3 1 12 LEU HB3 . . 5.650 5.686 5.686 5.686 0.036 1 0 "[ ]" 1
153 1 9 GLY HA3 1 12 LEU MD1 . . 11.670 4.061 4.061 4.061 . 0 0 "[ ]" 1
154 1 9 GLY HA3 1 12 LEU MD2 . . 11.670 6.413 6.413 6.413 . 0 0 "[ ]" 1
155 1 10 ARG H 1 10 ARG HA . . 2.700 2.785 2.785 2.785 0.085 1 0 "[ ]" 1
156 1 10 ARG H 1 13 LYS QB . . 5.880 4.673 4.673 4.673 . 0 0 "[ ]" 1
157 1 10 ARG HA 1 10 ARG HG2 . . 3.300 2.583 2.583 2.583 . 0 0 "[ ]" 1
158 1 10 ARG HA 1 10 ARG QG . . 3.080 2.238 2.238 2.238 . 0 0 "[ ]" 1
159 1 10 ARG HA 1 10 ARG HG3 . . 3.300 2.452 2.452 2.452 . 0 0 "[ ]" 1
160 1 10 ARG HA 1 13 LYS H . . 3.600 3.643 3.643 3.643 0.043 1 0 "[ ]" 1
161 1 10 ARG HA 1 13 LYS QD . . 5.780 4.264 4.264 4.264 . 0 0 "[ ]" 1
162 1 10 ARG HA 1 14 ALA H . . 4.200 3.753 3.753 3.753 . 0 0 "[ ]" 1
163 1 10 ARG HA 1 14 ALA MB . . 8.530 4.436 4.436 4.436 . 0 0 "[ ]" 1
164 1 10 ARG QB 1 11 THR MG . . 9.400 5.122 5.122 5.122 . 0 0 "[ ]" 1
165 1 10 ARG QB 1 13 LYS QB . . 6.050 4.548 4.548 4.548 . 0 0 "[ ]" 1
166 1 10 ARG QG 1 11 THR H . . 4.910 4.325 4.325 4.325 . 0 0 "[ ]" 1
167 1 10 ARG QG 1 13 LYS QE . . 6.750 3.235 3.235 3.235 . 0 0 "[ ]" 1
168 1 10 ARG QG 1 14 ALA H . . 5.880 5.339 5.339 5.339 . 0 0 "[ ]" 1
169 1 10 ARG QG 1 14 ALA MB . . 7.400 5.183 5.183 5.183 . 0 0 "[ ]" 1
170 1 10 ARG HG2 1 11 THR H . . 5.600 5.140 5.140 5.140 . 0 0 "[ ]" 1
171 1 10 ARG HG3 1 11 THR H . . 5.600 4.653 4.653 4.653 . 0 0 "[ ]" 1
172 1 11 THR H 1 11 THR HB . . 3.100 2.445 2.445 2.445 . 0 0 "[ ]" 1
173 1 11 THR H 1 12 LEU H . . 3.100 2.763 2.763 2.763 . 0 0 "[ ]" 1
174 1 11 THR H 1 12 LEU HG . . 4.800 4.874 4.874 4.874 0.074 1 0 "[ ]" 1
175 1 11 THR H 1 13 LYS QB . . 5.880 4.951 4.951 4.951 . 0 0 "[ ]" 1
176 1 11 THR H 1 14 ALA MB . . 8.530 4.626 4.626 4.626 . 0 0 "[ ]" 1
177 1 11 THR HA 1 13 LYS H . . 5.100 4.351 4.351 4.351 . 0 0 "[ ]" 1
178 1 11 THR HA 1 14 ALA H . . 4.500 3.686 3.686 3.686 . 0 0 "[ ]" 1
179 1 11 THR HA 1 14 ALA MB . . 5.930 2.581 2.581 2.581 . 0 0 "[ ]" 1
180 1 11 THR HA 1 15 SER H . . 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
181 1 11 THR HA 1 15 SER QB . . 5.880 4.298 4.298 4.298 . 0 0 "[ ]" 1
182 1 11 THR HB 1 12 LEU H . . 3.400 2.553 2.553 2.553 . 0 0 "[ ]" 1
183 1 11 THR HB 1 12 LEU QB . . 7.380 4.527 4.527 4.527 . 0 0 "[ ]" 1
184 1 11 THR HB 1 12 LEU QD . . 10.100 4.258 4.258 4.258 . 0 0 "[ ]" 1
185 1 11 THR HB 1 12 LEU HG . . 4.600 3.663 3.663 3.663 . 0 0 "[ ]" 1
186 1 11 THR HB 1 14 ALA H . . 5.800 5.790 5.790 5.790 . 0 0 "[ ]" 1
187 1 11 THR MG 1 12 LEU H . . 7.030 3.485 3.485 3.485 . 0 0 "[ ]" 1
188 1 11 THR MG 1 12 LEU QD . . 10.130 3.970 3.970 3.970 . 0 0 "[ ]" 1
189 1 11 THR MG 1 13 LYS H . . 8.530 5.049 5.049 5.049 . 0 0 "[ ]" 1
190 1 11 THR MG 1 15 SER H . . 8.530 4.183 4.183 4.183 . 0 0 "[ ]" 1
191 1 12 LEU H 1 12 LEU HB2 . . 3.400 2.251 2.251 2.251 . 0 0 "[ ]" 1
192 1 12 LEU H 1 12 LEU QB . . 2.990 2.225 2.225 2.225 . 0 0 "[ ]" 1
193 1 12 LEU H 1 12 LEU HB3 . . 3.400 3.481 3.481 3.481 0.081 1 0 "[ ]" 1
194 1 12 LEU H 1 12 LEU HG . . 3.600 2.436 2.436 2.436 . 0 0 "[ ]" 1
195 1 12 LEU H 1 13 LYS H . . 2.900 2.763 2.763 2.763 . 0 0 "[ ]" 1
196 1 12 LEU H 1 13 LYS QB . . 5.680 4.520 4.520 4.520 . 0 0 "[ ]" 1
197 1 12 LEU H 1 14 ALA H . . 5.800 4.486 4.486 4.486 . 0 0 "[ ]" 1
198 1 12 LEU H 1 15 SER H . . 5.600 4.590 4.590 4.590 . 0 0 "[ ]" 1
199 1 12 LEU H 1 15 SER QB . . 6.680 4.454 4.454 4.454 . 0 0 "[ ]" 1
200 1 12 LEU HA 1 12 LEU HG . . 3.500 2.783 2.783 2.783 . 0 0 "[ ]" 1
201 1 12 LEU HA 1 13 LYS H . . 3.500 3.468 3.468 3.468 . 0 0 "[ ]" 1
202 1 12 LEU HA 1 15 SER H . . 3.600 3.503 3.503 3.503 . 0 0 "[ ]" 1
203 1 12 LEU HA 1 15 SER HB2 . . 3.400 3.147 3.147 3.147 . 0 0 "[ ]" 1
204 1 12 LEU HA 1 15 SER QB . . 3.040 2.426 2.426 2.426 . 0 0 "[ ]" 1
205 1 12 LEU HA 1 15 SER HB3 . . 3.400 2.523 2.523 2.523 . 0 0 "[ ]" 1
206 1 12 LEU HA 1 16 MET H . . 4.900 4.687 4.687 4.687 . 0 0 "[ ]" 1
207 1 12 LEU QB 1 13 LYS H . . 3.080 2.579 2.579 2.579 . 0 0 "[ ]" 1
208 1 12 LEU QB 1 13 LYS HA . . 4.310 3.839 3.839 3.839 . 0 0 "[ ]" 1
209 1 12 LEU HB2 1 13 LYS H . . 3.300 2.675 2.675 2.675 . 0 0 "[ ]" 1
210 1 12 LEU HB2 1 13 LYS HA . . 4.500 4.535 4.535 4.535 0.035 1 0 "[ ]" 1
211 1 12 LEU HB3 1 13 LYS H . . 3.300 3.379 3.379 3.379 0.079 1 0 "[ ]" 1
212 1 12 LEU HB3 1 13 LYS HA . . 4.500 4.143 4.143 4.143 . 0 0 "[ ]" 1
213 1 12 LEU QD 1 15 SER QB . . 10.060 3.381 3.381 3.381 . 0 0 "[ ]" 1
214 1 12 LEU MD1 1 13 LYS H . . 7.030 4.539 4.539 4.539 . 0 0 "[ ]" 1
215 1 12 LEU MD1 1 15 SER HB2 . . 11.670 6.403 6.403 6.403 . 0 0 "[ ]" 1
216 1 12 LEU MD1 1 15 SER HB3 . . 11.670 5.802 5.802 5.802 . 0 0 "[ ]" 1
217 1 12 LEU MD2 1 13 LYS H . . 7.030 4.747 4.747 4.747 . 0 0 "[ ]" 1
218 1 12 LEU MD2 1 15 SER HB2 . . 11.670 4.313 4.313 4.313 . 0 0 "[ ]" 1
219 1 12 LEU MD2 1 15 SER HB3 . . 11.670 3.582 3.582 3.582 . 0 0 "[ ]" 1
220 1 13 LYS H 1 13 LYS HB2 . . 3.000 2.688 2.688 2.688 . 0 0 "[ ]" 1
221 1 13 LYS H 1 13 LYS QB . . 2.770 2.278 2.278 2.278 . 0 0 "[ ]" 1
222 1 13 LYS H 1 13 LYS HB3 . . 3.000 2.460 2.460 2.460 . 0 0 "[ ]" 1
223 1 13 LYS H 1 14 ALA H . . 3.000 2.561 2.561 2.561 . 0 0 "[ ]" 1
224 1 13 LYS H 1 14 ALA MB . . 7.830 4.130 4.130 4.130 . 0 0 "[ ]" 1
225 1 13 LYS H 1 15 SER H . . 3.500 3.595 3.595 3.595 0.095 1 0 "[ ]" 1
226 1 13 LYS HA 1 13 LYS HG2 . . 3.700 3.076 3.076 3.076 . 0 0 "[ ]" 1
227 1 13 LYS HA 1 13 LYS QG . . 3.490 2.519 2.519 2.519 . 0 0 "[ ]" 1
228 1 13 LYS HA 1 13 LYS HG3 . . 3.700 2.675 2.675 2.675 . 0 0 "[ ]" 1
229 1 13 LYS HA 1 16 MET H . . 3.200 3.269 3.269 3.269 0.069 1 0 "[ ]" 1
230 1 13 LYS HA 1 16 MET HB2 . . 4.200 2.607 2.607 2.607 . 0 0 "[ ]" 1
231 1 13 LYS HA 1 16 MET QB . . 3.770 2.583 2.583 2.583 . 0 0 "[ ]" 1
232 1 13 LYS HA 1 16 MET HB3 . . 4.200 4.205 4.205 4.205 0.005 1 0 "[ ]" 1
233 1 13 LYS HA 1 16 MET QG . . 5.680 3.535 3.535 3.535 . 0 0 "[ ]" 1
234 1 13 LYS HA 1 17 ARG H . . 5.700 4.468 4.468 4.468 . 0 0 "[ ]" 1
235 1 13 LYS HA 1 17 ARG QB . . 5.880 4.975 4.975 4.975 . 0 0 "[ ]" 1
236 1 13 LYS QB 1 14 ALA H . . 3.550 2.402 2.402 2.402 . 0 0 "[ ]" 1
237 1 13 LYS QB 1 14 ALA MB . . 6.200 3.940 3.940 3.940 . 0 0 "[ ]" 1
238 1 13 LYS HB2 1 14 ALA H . . 3.800 3.831 3.831 3.831 0.031 1 0 "[ ]" 1
239 1 13 LYS HB3 1 14 ALA H . . 3.800 2.427 2.427 2.427 . 0 0 "[ ]" 1
240 1 13 LYS QD 1 14 ALA MB . . 7.500 5.561 5.561 5.561 . 0 0 "[ ]" 1
241 1 13 LYS QD 1 17 ARG QB . . 8.050 5.204 5.204 5.204 . 0 0 "[ ]" 1
242 1 13 LYS QE 1 14 ALA MB . . 10.400 4.421 4.421 4.421 . 0 0 "[ ]" 1
243 1 13 LYS QG 1 14 ALA H . . 4.080 3.519 3.519 3.519 . 0 0 "[ ]" 1
244 1 13 LYS QG 1 14 ALA MB . . 7.900 4.443 4.443 4.443 . 0 0 "[ ]" 1
245 1 13 LYS QG 1 17 ARG QB . . 8.150 3.630 3.630 3.630 . 0 0 "[ ]" 1
246 1 14 ALA H 1 15 SER H . . 2.700 2.687 2.687 2.687 . 0 0 "[ ]" 1
247 1 14 ALA H 1 17 ARG QB . . 6.080 5.102 5.102 5.102 . 0 0 "[ ]" 1
248 1 14 ALA HA 1 15 SER H . . 3.400 3.488 3.488 3.488 0.088 1 0 "[ ]" 1
249 1 14 ALA HA 1 17 ARG H . . 4.000 3.428 3.428 3.428 . 0 0 "[ ]" 1
250 1 14 ALA HA 1 17 ARG QB . . 5.680 3.104 3.104 3.104 . 0 0 "[ ]" 1
251 1 14 ALA HA 1 17 ARG QD . . 7.680 4.273 4.273 4.273 . 0 0 "[ ]" 1
252 1 14 ALA HA 1 18 GLU H . . 5.800 3.812 3.812 3.812 . 0 0 "[ ]" 1
253 1 14 ALA MB 1 15 SER HA . . 7.830 3.817 3.817 3.817 . 0 0 "[ ]" 1
254 1 14 ALA MB 1 15 SER QB . . 8.700 3.735 3.735 3.735 . 0 0 "[ ]" 1
255 1 14 ALA MB 1 16 MET H . . 7.830 4.462 4.462 4.462 . 0 0 "[ ]" 1
256 1 14 ALA MB 1 17 ARG H . . 7.030 4.565 4.565 4.565 . 0 0 "[ ]" 1
257 1 14 ALA MB 1 17 ARG QB . . 8.900 4.514 4.514 4.514 . 0 0 "[ ]" 1
258 1 15 SER H 1 15 SER HB2 . . 3.400 2.459 2.459 2.459 . 0 0 "[ ]" 1
259 1 15 SER H 1 15 SER QB . . 3.040 2.286 2.286 2.286 . 0 0 "[ ]" 1
260 1 15 SER H 1 15 SER HB3 . . 3.400 2.716 2.716 2.716 . 0 0 "[ ]" 1
261 1 15 SER H 1 17 ARG QB . . 6.980 5.444 5.444 5.444 . 0 0 "[ ]" 1
262 1 15 SER HA 1 17 ARG H . . 5.800 4.236 4.236 4.236 . 0 0 "[ ]" 1
263 1 15 SER HA 1 18 GLU H . . 4.800 3.688 3.688 3.688 . 0 0 "[ ]" 1
264 1 15 SER HA 1 18 GLU HB2 . . 4.200 4.241 4.241 4.241 0.041 1 0 "[ ]" 1
265 1 15 SER HA 1 18 GLU HB3 . . 4.200 3.051 3.051 3.051 . 0 0 "[ ]" 1
266 1 15 SER HA 1 18 GLU QG . . 7.680 4.933 4.933 4.933 . 0 0 "[ ]" 1
267 1 15 SER HA 1 19 LEU H . . 5.800 4.652 4.652 4.652 . 0 0 "[ ]" 1
268 1 16 MET H 1 16 MET HB2 . . 3.300 2.104 2.104 2.104 . 0 0 "[ ]" 1
269 1 16 MET H 1 16 MET QB . . 2.980 2.085 2.085 2.085 . 0 0 "[ ]" 1
270 1 16 MET H 1 16 MET HB3 . . 3.300 3.389 3.389 3.389 0.089 1 0 "[ ]" 1
271 1 16 MET H 1 16 MET HG2 . . 3.600 2.781 2.781 2.781 . 0 0 "[ ]" 1
272 1 16 MET H 1 16 MET HG3 . . 3.600 3.675 3.675 3.675 0.075 1 0 "[ ]" 1
273 1 16 MET H 1 17 ARG H . . 2.900 2.211 2.211 2.211 . 0 0 "[ ]" 1
274 1 16 MET H 1 17 ARG QB . . 6.880 4.184 4.184 4.184 . 0 0 "[ ]" 1
275 1 16 MET H 1 18 GLU H . . 3.500 3.587 3.587 3.587 0.087 1 0 "[ ]" 1
276 1 16 MET HA 1 16 MET HB2 . . 3.000 3.042 3.042 3.042 0.042 1 0 "[ ]" 1
277 1 16 MET HA 1 16 MET QB . . 2.770 2.449 2.449 2.449 . 0 0 "[ ]" 1
278 1 16 MET HA 1 16 MET HB3 . . 3.000 2.581 2.581 2.581 . 0 0 "[ ]" 1
279 1 16 MET HA 1 16 MET HG2 . . 4.000 2.717 2.717 2.717 . 0 0 "[ ]" 1
280 1 16 MET HA 1 16 MET QG . . 3.700 2.650 2.650 2.650 . 0 0 "[ ]" 1
281 1 16 MET HA 1 16 MET HG3 . . 4.000 3.682 3.682 3.682 . 0 0 "[ ]" 1
282 1 16 MET HA 1 17 ARG H . . 3.500 3.455 3.455 3.455 . 0 0 "[ ]" 1
283 1 16 MET HA 1 19 LEU QD . . 9.000 2.442 2.442 2.442 . 0 0 "[ ]" 1
284 1 16 MET QB 1 17 ARG H . . 3.650 3.118 3.118 3.118 . 0 0 "[ ]" 1
285 1 16 MET HB2 1 17 ARG H . . 4.000 3.258 3.258 3.258 . 0 0 "[ ]" 1
286 1 16 MET HB2 1 17 ARG HA . . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
287 1 16 MET HB3 1 17 ARG H . . 4.000 3.977 3.977 3.977 . 0 0 "[ ]" 1
288 1 16 MET HB3 1 17 ARG HA . . 5.000 4.745 4.745 4.745 . 0 0 "[ ]" 1
289 1 16 MET HG2 1 17 ARG H . . 5.800 4.675 4.675 4.675 . 0 0 "[ ]" 1
290 1 16 MET HG3 1 17 ARG H . . 5.800 5.371 5.371 5.371 . 0 0 "[ ]" 1
291 1 17 ARG H 1 17 ARG HG2 . . 4.500 4.530 4.530 4.530 0.030 1 0 "[ ]" 1
292 1 17 ARG H 1 17 ARG QG . . 4.260 3.873 3.873 3.873 . 0 0 "[ ]" 1
293 1 17 ARG H 1 17 ARG HG3 . . 4.500 4.206 4.206 4.206 . 0 0 "[ ]" 1
294 1 17 ARG H 1 18 GLU H . . 2.800 2.000 2.000 2.000 . 0 0 "[ ]" 1
295 1 17 ARG H 1 18 GLU QB . . 4.880 3.794 3.794 3.794 . 0 0 "[ ]" 1
296 1 17 ARG HA 1 17 ARG HG2 . . 3.800 3.595 3.595 3.595 . 0 0 "[ ]" 1
297 1 17 ARG HA 1 17 ARG QG . . 3.400 2.301 2.301 2.301 . 0 0 "[ ]" 1
298 1 17 ARG HA 1 17 ARG HG3 . . 3.800 2.329 2.329 2.329 . 0 0 "[ ]" 1
299 1 17 ARG HA 1 19 LEU H . . 5.800 3.483 3.483 3.483 . 0 0 "[ ]" 1
300 1 17 ARG HA 1 20 GLY H . . 5.800 4.288 4.288 4.288 . 0 0 "[ ]" 1
301 1 17 ARG QB 1 18 GLU HA . . 7.680 4.338 4.338 4.338 . 0 0 "[ ]" 1
302 1 17 ARG QB 1 18 GLU QG . . 9.550 5.461 5.461 5.461 . 0 0 "[ ]" 1
303 1 18 GLU H 1 18 GLU HB2 . . 3.400 2.520 2.520 2.520 . 0 0 "[ ]" 1
304 1 18 GLU H 1 18 GLU QB . . 3.080 2.271 2.271 2.271 . 0 0 "[ ]" 1
305 1 18 GLU H 1 18 GLU HB3 . . 3.400 2.580 2.580 2.580 . 0 0 "[ ]" 1
306 1 18 GLU H 1 19 LEU H . . 3.400 2.302 2.302 2.302 . 0 0 "[ ]" 1
307 1 18 GLU H 1 19 LEU QB . . 5.880 3.784 3.784 3.784 . 0 0 "[ ]" 1
308 1 18 GLU HA 1 19 LEU H . . 3.100 3.172 3.172 3.172 0.072 1 0 "[ ]" 1
309 1 18 GLU HA 1 20 GLY H . . 4.200 4.246 4.246 4.246 0.046 1 0 "[ ]" 1
310 1 18 GLU HB2 1 19 LEU H . . 4.100 4.160 4.160 4.160 0.060 1 0 "[ ]" 1
311 1 18 GLU HB3 1 19 LEU H . . 4.100 3.566 3.566 3.566 . 0 0 "[ ]" 1
312 1 18 GLU QG 1 19 LEU H . . 7.680 4.446 4.446 4.446 . 0 0 "[ ]" 1
313 1 19 LEU H 1 19 LEU HB2 . . 3.600 2.259 2.259 2.259 . 0 0 "[ ]" 1
314 1 19 LEU H 1 19 LEU QB . . 3.060 2.138 2.138 2.138 . 0 0 "[ ]" 1
315 1 19 LEU H 1 19 LEU HB3 . . 3.600 2.643 2.643 2.643 . 0 0 "[ ]" 1
316 1 19 LEU H 1 20 GLY H . . 3.000 2.866 2.866 2.866 . 0 0 "[ ]" 1
317 1 19 LEU HA 1 19 LEU HG . . 3.800 2.444 2.444 2.444 . 0 0 "[ ]" 1
318 1 19 LEU HB2 1 20 GLY H . . 5.800 3.697 3.697 3.697 . 0 0 "[ ]" 1
319 1 19 LEU HB3 1 20 GLY H . . 5.800 2.427 2.427 2.427 . 0 0 "[ ]" 1
320 1 19 LEU QD 1 20 GLY QA . . 10.970 3.061 3.061 3.061 . 0 0 "[ ]" 1
321 1 19 LEU HG 1 20 GLY H . . 5.800 4.815 4.815 4.815 . 0 0 "[ ]" 1
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