NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543747 |
2luv   |
18542 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2luv
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 224
_Distance_constraint_stats_list.Viol_count 1626
_Distance_constraint_stats_list.Viol_total 2925.890
_Distance_constraint_stats_list.Viol_max 0.297
_Distance_constraint_stats_list.Viol_rms 0.0555
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0327
_Distance_constraint_stats_list.Viol_average_violations_only 0.0900
_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 LYS 17.171 0.271 15 0 "[ . 1 . 2]"
1 2 VAL 21.714 0.232 16 0 "[ . 1 . 2]"
1 3 GLY 13.169 0.271 15 0 "[ . 1 . 2]"
1 4 PHE 26.359 0.231 16 0 "[ . 1 . 2]"
1 5 PHE 27.972 0.232 16 0 "[ . 1 . 2]"
1 6 LYS 14.257 0.199 15 0 "[ . 1 . 2]"
1 7 ARG 8.756 0.171 17 0 "[ . 1 . 2]"
1 8 GLN 4.565 0.101 17 0 "[ . 1 . 2]"
1 9 TYR 16.598 0.195 1 0 "[ . 1 . 2]"
1 10 LYS 12.727 0.174 16 0 "[ . 1 . 2]"
1 11 GLU 4.508 0.140 12 0 "[ . 1 . 2]"
1 12 MET 4.280 0.107 14 0 "[ . 1 . 2]"
1 13 MET 6.830 0.143 5 0 "[ . 1 . 2]"
1 14 GLU 5.499 0.168 5 0 "[ . 1 . 2]"
1 15 GLU 6.140 0.141 14 0 "[ . 1 . 2]"
1 16 ALA 11.723 0.244 13 0 "[ . 1 . 2]"
1 17 ASN 10.775 0.297 14 0 "[ . 1 . 2]"
1 18 GLY 6.494 0.228 12 0 "[ . 1 . 2]"
1 19 GLN 6.150 0.220 12 0 "[ . 1 . 2]"
1 20 ILE 9.145 0.228 12 0 "[ . 1 . 2]"
1 21 ALA 2.369 0.116 14 0 "[ . 1 . 2]"
1 22 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLU 5.156 0.297 14 0 "[ . 1 . 2]"
1 24 ASN 5.951 0.244 13 0 "[ . 1 . 2]"
1 25 GLY 4.961 0.280 10 0 "[ . 1 . 2]"
1 26 THR 1.782 0.210 17 0 "[ . 1 . 2]"
1 27 GLN 4.184 0.280 10 0 "[ . 1 . 2]"
1 28 THR 2.021 0.243 7 0 "[ . 1 . 2]"
1 30 SER 2.478 0.179 1 0 "[ . 1 . 2]"
1 33 SER 0.011 0.011 17 0 "[ . 1 . 2]"
1 34 GLU 0.011 0.011 17 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 LYS H1 1 2 VAL H . . 2.800 2.715 2.065 2.842 0.042 11 0 "[ . 1 . 2]" 1
2 1 1 LYS H1 1 3 GLY H . . 4.200 4.056 3.472 4.159 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS HA 1 2 VAL H . . 3.500 2.427 2.297 2.796 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS HA 1 3 GLY H . . 4.400 4.135 4.026 4.413 0.013 15 0 "[ . 1 . 2]" 1
5 1 1 LYS HA 1 4 PHE H . . 3.900 4.026 3.983 4.126 0.226 15 0 "[ . 1 . 2]" 1
6 1 1 LYS HA 1 5 PHE H . . 5.000 5.080 4.887 5.207 0.207 11 0 "[ . 1 . 2]" 1
7 1 1 LYS QB 1 2 VAL H . . 3.800 3.901 3.861 3.943 0.143 16 0 "[ . 1 . 2]" 1
8 1 1 LYS QB 1 3 GLY H . . 5.400 5.534 5.504 5.552 0.152 1 0 "[ . 1 . 2]" 1
9 1 1 LYS QB 1 4 PHE QD . . 4.000 3.988 3.890 4.047 0.047 18 0 "[ . 1 . 2]" 1
10 1 1 LYS QB 1 4 PHE QE . . 4.000 4.018 3.923 4.046 0.046 11 0 "[ . 1 . 2]" 1
11 1 1 LYS QD 1 2 VAL H . . 5.000 4.938 4.618 5.082 0.082 8 0 "[ . 1 . 2]" 1
12 1 1 LYS QD 1 4 PHE QD . . 4.500 4.353 3.940 4.688 0.188 19 0 "[ . 1 . 2]" 1
13 1 1 LYS QD 1 4 PHE QE . . 5.000 3.889 3.286 4.796 . 0 0 "[ . 1 . 2]" 1
14 1 1 LYS QG 1 2 VAL H . . 4.000 4.105 4.031 4.225 0.225 15 0 "[ . 1 . 2]" 1
15 1 1 LYS QG 1 3 GLY H . . 5.500 5.662 5.598 5.771 0.271 15 0 "[ . 1 . 2]" 1
16 1 2 VAL H 1 2 VAL HB . . 2.800 2.873 2.765 2.913 0.113 10 0 "[ . 1 . 2]" 1
17 1 2 VAL H 1 2 VAL QG . . 3.000 3.082 3.077 3.098 0.098 19 0 "[ . 1 . 2]" 1
18 1 2 VAL H 1 3 GLY H . . 2.800 1.852 1.808 1.872 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL H 1 4 PHE H . . 4.200 2.791 2.725 2.946 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL HA 1 3 GLY H . . 3.500 3.532 3.523 3.536 0.036 1 0 "[ . 1 . 2]" 1
21 1 2 VAL HA 1 4 PHE H . . 4.400 3.806 3.779 3.826 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL HA 1 5 PHE H . . 3.900 3.604 3.552 3.643 . 0 0 "[ . 1 . 2]" 1
23 1 2 VAL HA 1 6 LYS H . . 4.400 4.500 4.437 4.538 0.138 9 0 "[ . 1 . 2]" 1
24 1 2 VAL HB 1 3 GLY H . . 3.000 2.711 2.680 2.784 . 0 0 "[ . 1 . 2]" 1
25 1 2 VAL HB 1 4 PHE QD . . 4.800 4.969 4.948 5.031 0.231 16 0 "[ . 1 . 2]" 1
26 1 2 VAL HB 1 4 PHE QE . . 4.900 5.023 4.975 5.096 0.196 15 0 "[ . 1 . 2]" 1
27 1 2 VAL QG 1 3 GLY H . . 3.100 3.150 3.143 3.158 0.058 18 0 "[ . 1 . 2]" 1
28 1 2 VAL QG 1 4 PHE H . . 4.500 4.237 4.219 4.248 . 0 0 "[ . 1 . 2]" 1
29 1 2 VAL QG 1 4 PHE QD . . 4.500 4.406 4.390 4.442 . 0 0 "[ . 1 . 2]" 1
30 1 2 VAL QG 1 4 PHE QE . . 5.000 4.676 4.618 4.795 . 0 0 "[ . 1 . 2]" 1
31 1 2 VAL QG 1 5 PHE H . . 4.500 4.420 4.352 4.468 . 0 0 "[ . 1 . 2]" 1
32 1 2 VAL QG 1 5 PHE QD . . 3.500 3.536 3.501 3.582 0.082 16 0 "[ . 1 . 2]" 1
33 1 2 VAL QG 1 5 PHE QE . . 3.700 3.860 3.826 3.932 0.232 16 0 "[ . 1 . 2]" 1
34 1 3 GLY H 1 4 PHE H . . 2.800 2.555 2.534 2.577 . 0 0 "[ . 1 . 2]" 1
35 1 3 GLY H 1 5 PHE H . . 4.400 4.428 4.401 4.452 0.052 16 0 "[ . 1 . 2]" 1
36 1 3 GLY QA 1 4 PHE H . . 3.500 2.900 2.898 2.902 . 0 0 "[ . 1 . 2]" 1
37 1 3 GLY QA 1 5 PHE H . . 4.400 4.220 4.151 4.305 . 0 0 "[ . 1 . 2]" 1
38 1 3 GLY QA 1 6 LYS H . . 3.400 3.512 3.501 3.528 0.128 16 0 "[ . 1 . 2]" 1
39 1 3 GLY QA 1 7 ARG H . . 4.600 4.739 4.698 4.771 0.171 17 0 "[ . 1 . 2]" 1
40 1 4 PHE H 1 4 PHE QB . . 3.000 2.671 2.668 2.674 . 0 0 "[ . 1 . 2]" 1
41 1 4 PHE H 1 5 PHE H . . 2.800 2.377 2.352 2.404 . 0 0 "[ . 1 . 2]" 1
42 1 4 PHE H 1 6 LYS H . . 4.200 3.728 3.655 3.783 . 0 0 "[ . 1 . 2]" 1
43 1 4 PHE HA 1 4 PHE QD . . 3.100 3.171 3.160 3.183 0.083 9 0 "[ . 1 . 2]" 1
44 1 4 PHE HA 1 4 PHE QE . . 4.800 4.920 4.915 4.923 0.123 5 0 "[ . 1 . 2]" 1
45 1 4 PHE HA 1 5 PHE H . . 3.500 3.537 3.528 3.547 0.047 16 0 "[ . 1 . 2]" 1
46 1 4 PHE HA 1 6 LYS H . . 4.500 4.247 4.173 4.298 . 0 0 "[ . 1 . 2]" 1
47 1 4 PHE HA 1 7 ARG H . . 3.700 3.796 3.771 3.816 0.116 18 0 "[ . 1 . 2]" 1
48 1 4 PHE HA 1 8 GLN H . . 4.200 4.239 4.222 4.261 0.061 20 0 "[ . 1 . 2]" 1
49 1 4 PHE QB 1 4 PHE QD . . 2.800 2.124 2.124 2.125 . 0 0 "[ . 1 . 2]" 1
50 1 4 PHE QB 1 4 PHE QE . . 3.800 3.924 3.923 3.924 0.124 8 0 "[ . 1 . 2]" 1
51 1 4 PHE QB 1 5 PHE H . . 4.000 2.554 2.477 2.620 . 0 0 "[ . 1 . 2]" 1
52 1 4 PHE QB 1 5 PHE QD . . 4.000 3.393 3.322 3.434 . 0 0 "[ . 1 . 2]" 1
53 1 4 PHE QB 1 5 PHE QE . . 4.400 3.715 3.644 3.750 . 0 0 "[ . 1 . 2]" 1
54 1 4 PHE QD 1 5 PHE H . . 3.500 3.245 3.217 3.274 . 0 0 "[ . 1 . 2]" 1
55 1 4 PHE QD 1 5 PHE QD . . 3.500 3.172 3.129 3.204 . 0 0 "[ . 1 . 2]" 1
56 1 4 PHE QD 1 5 PHE QE . . 3.500 3.017 2.997 3.042 . 0 0 "[ . 1 . 2]" 1
57 1 4 PHE QE 1 5 PHE QD . . 5.000 5.192 5.170 5.210 0.210 14 0 "[ . 1 . 2]" 1
58 1 4 PHE QE 1 5 PHE QE . . 4.300 4.430 4.397 4.457 0.157 17 0 "[ . 1 . 2]" 1
59 1 5 PHE H 1 5 PHE QB . . 3.500 2.572 2.557 2.588 . 0 0 "[ . 1 . 2]" 1
60 1 5 PHE H 1 5 PHE QD . . 4.000 1.876 1.838 1.909 . 0 0 "[ . 1 . 2]" 1
61 1 5 PHE H 1 5 PHE QE . . 3.600 3.791 3.775 3.812 0.212 19 0 "[ . 1 . 2]" 1
62 1 5 PHE H 1 6 LYS H . . 2.800 2.551 2.523 2.573 . 0 0 "[ . 1 . 2]" 1
63 1 5 PHE HA 1 5 PHE QD . . 3.000 3.106 3.094 3.122 0.122 11 0 "[ . 1 . 2]" 1
64 1 5 PHE HA 1 5 PHE QE . . 5.300 4.805 4.798 4.815 . 0 0 "[ . 1 . 2]" 1
65 1 5 PHE HA 1 6 LYS H . . 3.500 3.495 3.479 3.504 0.004 11 0 "[ . 1 . 2]" 1
66 1 5 PHE HA 1 7 ARG H . . 4.400 3.908 3.823 3.977 . 0 0 "[ . 1 . 2]" 1
67 1 5 PHE HA 1 8 GLN H . . 3.400 2.865 2.841 2.896 . 0 0 "[ . 1 . 2]" 1
68 1 5 PHE HA 1 9 TYR H . . 4.200 2.276 2.247 2.303 . 0 0 "[ . 1 . 2]" 1
69 1 5 PHE QB 1 5 PHE QD . . 3.000 2.124 2.123 2.125 . 0 0 "[ . 1 . 2]" 1
70 1 5 PHE QB 1 5 PHE QE . . 3.800 3.923 3.923 3.924 0.124 11 0 "[ . 1 . 2]" 1
71 1 5 PHE QB 1 6 LYS H . . 3.500 2.760 2.715 2.830 . 0 0 "[ . 1 . 2]" 1
72 1 5 PHE QD 1 9 TYR QD . . 5.000 3.678 3.666 3.696 . 0 0 "[ . 1 . 2]" 1
73 1 5 PHE QE 1 6 LYS H . . 5.700 5.870 5.843 5.899 0.199 15 0 "[ . 1 . 2]" 1
74 1 5 PHE QE 1 9 TYR QD . . 5.400 5.532 5.519 5.542 0.142 16 0 "[ . 1 . 2]" 1
75 1 6 LYS H 1 6 LYS QB . . 3.500 2.182 2.041 2.359 . 0 0 "[ . 1 . 2]" 1
76 1 6 LYS H 1 6 LYS QD . . 3.500 3.263 2.119 3.571 0.071 15 0 "[ . 1 . 2]" 1
77 1 6 LYS H 1 6 LYS QG . . 3.500 3.006 2.357 3.616 0.116 20 0 "[ . 1 . 2]" 1
78 1 6 LYS H 1 7 ARG H . . 2.800 2.737 2.710 2.753 . 0 0 "[ . 1 . 2]" 1
79 1 6 LYS H 1 8 GLN H . . 4.200 3.774 3.730 3.800 . 0 0 "[ . 1 . 2]" 1
80 1 6 LYS HA 1 7 ARG H . . 3.500 3.503 3.483 3.515 0.015 18 0 "[ . 1 . 2]" 1
81 1 6 LYS HA 1 8 GLN H . . 4.400 4.484 4.465 4.497 0.097 1 0 "[ . 1 . 2]" 1
82 1 6 LYS HA 1 9 TYR H . . 4.300 4.447 4.422 4.464 0.164 3 0 "[ . 1 . 2]" 1
83 1 6 LYS HA 1 10 LYS H . . 4.200 4.257 4.235 4.289 0.089 7 0 "[ . 1 . 2]" 1
84 1 7 ARG H 1 7 ARG QB . . 3.000 2.509 2.277 2.865 . 0 0 "[ . 1 . 2]" 1
85 1 7 ARG H 1 7 ARG QD . . 3.500 3.225 2.659 3.501 0.001 17 0 "[ . 1 . 2]" 1
86 1 7 ARG H 1 8 GLN H . . 2.800 1.986 1.955 2.005 . 0 0 "[ . 1 . 2]" 1
87 1 7 ARG H 1 9 TYR H . . 4.200 3.806 3.741 3.851 . 0 0 "[ . 1 . 2]" 1
88 1 7 ARG HA 1 8 GLN H . . 3.500 3.416 3.405 3.424 . 0 0 "[ . 1 . 2]" 1
89 1 7 ARG HA 1 9 TYR H . . 4.700 4.760 4.731 4.778 0.078 11 0 "[ . 1 . 2]" 1
90 1 7 ARG HA 1 10 LYS H . . 3.800 3.927 3.872 3.959 0.159 11 0 "[ . 1 . 2]" 1
91 1 7 ARG HA 1 11 GLU H . . 4.200 4.161 3.901 4.255 0.055 12 0 "[ . 1 . 2]" 1
92 1 8 GLN H 1 8 GLN QB . . 2.800 2.316 2.282 2.331 . 0 0 "[ . 1 . 2]" 1
93 1 8 GLN H 1 9 TYR H . . 2.800 2.357 2.329 2.373 . 0 0 "[ . 1 . 2]" 1
94 1 8 GLN H 1 10 LYS H . . 4.200 3.779 3.704 3.818 . 0 0 "[ . 1 . 2]" 1
95 1 8 GLN HA 1 9 TYR H . . 3.500 3.549 3.546 3.550 0.050 2 0 "[ . 1 . 2]" 1
96 1 8 GLN HA 1 10 LYS H . . 4.500 4.512 4.406 4.548 0.048 2 0 "[ . 1 . 2]" 1
97 1 8 GLN HA 1 11 GLU H . . 3.500 3.525 3.449 3.601 0.101 17 0 "[ . 1 . 2]" 1
98 1 8 GLN HA 1 12 MET H . . 4.200 4.114 3.920 4.223 0.023 13 0 "[ . 1 . 2]" 1
99 1 9 TYR H 1 9 TYR QB . . 2.800 2.256 2.254 2.258 . 0 0 "[ . 1 . 2]" 1
100 1 9 TYR H 1 9 TYR QD . . 4.000 4.193 4.189 4.195 0.195 1 0 "[ . 1 . 2]" 1
101 1 9 TYR H 1 10 LYS H . . 2.800 2.649 2.608 2.675 . 0 0 "[ . 1 . 2]" 1
102 1 9 TYR H 1 11 GLU H . . 4.200 4.010 3.919 4.145 . 0 0 "[ . 1 . 2]" 1
103 1 9 TYR HA 1 9 TYR QD . . 3.400 3.188 3.185 3.193 . 0 0 "[ . 1 . 2]" 1
104 1 9 TYR HA 1 9 TYR QE . . 5.400 4.772 4.766 4.784 . 0 0 "[ . 1 . 2]" 1
105 1 9 TYR HA 1 10 LYS H . . 3.500 3.536 3.521 3.541 0.041 10 0 "[ . 1 . 2]" 1
106 1 9 TYR HA 1 11 GLU H . . 4.400 4.281 4.163 4.462 0.062 8 0 "[ . 1 . 2]" 1
107 1 9 TYR HA 1 12 MET H . . 3.400 3.408 3.318 3.487 0.087 3 0 "[ . 1 . 2]" 1
108 1 9 TYR HA 1 13 MET H . . 4.200 4.217 4.113 4.239 0.039 2 0 "[ . 1 . 2]" 1
109 1 9 TYR QB 1 9 TYR QD . . 2.800 2.139 2.138 2.139 . 0 0 "[ . 1 . 2]" 1
110 1 9 TYR QB 1 10 LYS H . . 3.500 2.563 2.530 2.651 . 0 0 "[ . 1 . 2]" 1
111 1 9 TYR QD 1 10 LYS H . . 3.500 3.225 3.201 3.282 . 0 0 "[ . 1 . 2]" 1
112 1 9 TYR QD 1 10 LYS HA . . 3.400 2.700 2.689 2.726 . 0 0 "[ . 1 . 2]" 1
113 1 9 TYR QE 1 10 LYS HA . . 4.100 4.258 4.243 4.274 0.174 16 0 "[ . 1 . 2]" 1
114 1 10 LYS H 1 10 LYS QB . . 3.000 2.427 2.176 2.623 . 0 0 "[ . 1 . 2]" 1
115 1 10 LYS H 1 10 LYS QD . . 3.600 3.544 2.993 3.761 0.161 17 0 "[ . 1 . 2]" 1
116 1 10 LYS H 1 10 LYS QG . . 3.500 2.245 1.896 2.815 . 0 0 "[ . 1 . 2]" 1
117 1 10 LYS H 1 11 GLU H . . 2.800 2.577 2.516 2.656 . 0 0 "[ . 1 . 2]" 1
118 1 10 LYS H 1 12 MET H . . 4.200 3.985 3.812 4.174 . 0 0 "[ . 1 . 2]" 1
119 1 10 LYS HA 1 11 GLU H . . 3.500 3.506 3.482 3.534 0.034 20 0 "[ . 1 . 2]" 1
120 1 10 LYS HA 1 12 MET H . . 4.400 4.286 4.058 4.461 0.061 12 0 "[ . 1 . 2]" 1
121 1 10 LYS HA 1 13 MET H . . 3.400 3.490 3.443 3.521 0.121 17 0 "[ . 1 . 2]" 1
122 1 10 LYS HA 1 14 GLU H . . 4.200 4.133 3.973 4.230 0.030 14 0 "[ . 1 . 2]" 1
123 1 10 LYS QG 1 11 GLU H . . 3.700 2.771 2.052 3.838 0.138 11 0 "[ . 1 . 2]" 1
124 1 11 GLU H 1 11 GLU QB . . 3.000 2.223 2.139 2.520 . 0 0 "[ . 1 . 2]" 1
125 1 11 GLU H 1 11 GLU QG . . 3.000 2.824 2.187 3.029 0.029 12 0 "[ . 1 . 2]" 1
126 1 11 GLU H 1 12 MET H . . 2.800 2.436 2.370 2.505 . 0 0 "[ . 1 . 2]" 1
127 1 11 GLU H 1 13 MET H . . 4.200 3.824 3.721 3.946 . 0 0 "[ . 1 . 2]" 1
128 1 11 GLU HA 1 12 MET H . . 3.500 3.489 3.435 3.530 0.030 12 0 "[ . 1 . 2]" 1
129 1 11 GLU HA 1 13 MET H . . 4.400 4.048 3.997 4.175 . 0 0 "[ . 1 . 2]" 1
130 1 11 GLU HA 1 14 GLU H . . 3.400 3.504 3.485 3.540 0.140 12 0 "[ . 1 . 2]" 1
131 1 11 GLU HA 1 15 GLU H . . 4.200 4.191 4.080 4.219 0.019 19 0 "[ . 1 . 2]" 1
132 1 12 MET H 1 12 MET QG . . 3.000 2.753 2.296 2.987 . 0 0 "[ . 1 . 2]" 1
133 1 12 MET H 1 13 MET H . . 2.800 2.387 2.300 2.464 . 0 0 "[ . 1 . 2]" 1
134 1 12 MET H 1 14 GLU H . . 4.200 4.036 3.792 4.118 . 0 0 "[ . 1 . 2]" 1
135 1 12 MET HA 1 13 MET H . . 3.500 3.441 3.425 3.472 . 0 0 "[ . 1 . 2]" 1
136 1 12 MET HA 1 14 GLU H . . 4.400 4.422 4.335 4.438 0.038 17 0 "[ . 1 . 2]" 1
137 1 12 MET HA 1 15 GLU H . . 3.500 3.570 3.542 3.607 0.107 14 0 "[ . 1 . 2]" 1
138 1 12 MET HA 1 16 ALA H . . 4.200 4.279 4.269 4.299 0.099 14 0 "[ . 1 . 2]" 1
139 1 12 MET QG 1 13 MET H . . 4.500 3.513 2.343 4.458 . 0 0 "[ . 1 . 2]" 1
140 1 13 MET H 1 14 GLU H . . 2.800 2.347 2.306 2.417 . 0 0 "[ . 1 . 2]" 1
141 1 13 MET HA 1 14 GLU H . . 3.500 3.516 3.489 3.522 0.022 10 0 "[ . 1 . 2]" 1
142 1 13 MET HA 1 15 GLU H . . 4.400 4.168 4.117 4.263 . 0 0 "[ . 1 . 2]" 1
143 1 13 MET HA 1 16 ALA H . . 3.400 3.514 3.491 3.543 0.143 5 0 "[ . 1 . 2]" 1
144 1 13 MET HA 1 17 ASN H . . 4.200 4.298 4.279 4.324 0.124 5 0 "[ . 1 . 2]" 1
145 1 14 GLU H 1 14 GLU QB . . 2.800 2.323 2.074 2.604 . 0 0 "[ . 1 . 2]" 1
146 1 14 GLU H 1 14 GLU QG . . 3.500 2.630 1.927 3.484 . 0 0 "[ . 1 . 2]" 1
147 1 14 GLU H 1 15 GLU H . . 2.800 2.441 2.358 2.498 . 0 0 "[ . 1 . 2]" 1
148 1 14 GLU H 1 16 ALA H . . 4.200 4.006 3.961 4.056 . 0 0 "[ . 1 . 2]" 1
149 1 14 GLU HA 1 15 GLU H . . 3.500 3.469 3.450 3.496 . 0 0 "[ . 1 . 2]" 1
150 1 14 GLU HA 1 16 ALA H . . 4.400 4.227 4.181 4.304 . 0 0 "[ . 1 . 2]" 1
151 1 14 GLU HA 1 17 ASN H . . 3.400 3.325 3.292 3.368 . 0 0 "[ . 1 . 2]" 1
152 1 14 GLU HA 1 18 GLY H . . 4.600 4.724 4.706 4.768 0.168 5 0 "[ . 1 . 2]" 1
153 1 15 GLU H 1 15 GLU QB . . 2.800 2.426 2.265 2.524 . 0 0 "[ . 1 . 2]" 1
154 1 15 GLU H 1 15 GLU QG . . 2.800 2.358 2.092 2.672 . 0 0 "[ . 1 . 2]" 1
155 1 15 GLU H 1 16 ALA H . . 2.800 2.420 2.369 2.505 . 0 0 "[ . 1 . 2]" 1
156 1 15 GLU H 1 17 ASN H . . 4.200 3.652 3.618 3.702 . 0 0 "[ . 1 . 2]" 1
157 1 15 GLU HA 1 16 ALA H . . 3.500 3.493 3.483 3.511 0.011 14 0 "[ . 1 . 2]" 1
158 1 15 GLU HA 1 17 ASN H . . 4.400 4.016 3.971 4.058 . 0 0 "[ . 1 . 2]" 1
159 1 15 GLU HA 1 18 GLY H . . 4.000 4.049 4.033 4.078 0.078 12 0 "[ . 1 . 2]" 1
160 1 15 GLU HA 1 19 GLN H . . 4.200 3.000 2.928 3.059 . 0 0 "[ . 1 . 2]" 1
161 1 15 GLU QB 1 16 ALA H . . 3.400 3.509 3.471 3.533 0.133 13 0 "[ . 1 . 2]" 1
162 1 15 GLU QG 1 16 ALA H . . 3.500 2.124 2.003 2.325 . 0 0 "[ . 1 . 2]" 1
163 1 15 GLU QG 1 17 ASN QD . . 5.500 5.572 5.539 5.641 0.141 14 0 "[ . 1 . 2]" 1
164 1 16 ALA H 1 16 ALA MB . . 2.800 2.322 2.311 2.337 . 0 0 "[ . 1 . 2]" 1
165 1 16 ALA H 1 17 ASN H . . 2.800 2.253 2.220 2.309 . 0 0 "[ . 1 . 2]" 1
166 1 16 ALA H 1 18 GLY H . . 4.200 4.000 3.945 4.063 . 0 0 "[ . 1 . 2]" 1
167 1 16 ALA HA 1 17 ASN H . . 3.500 3.354 3.341 3.369 . 0 0 "[ . 1 . 2]" 1
168 1 16 ALA HA 1 18 GLY H . . 4.400 3.597 3.554 3.612 . 0 0 "[ . 1 . 2]" 1
169 1 16 ALA HA 1 19 GLN H . . 4.500 4.626 4.511 4.671 0.171 11 0 "[ . 1 . 2]" 1
170 1 16 ALA MB 1 17 ASN QD . . 5.000 3.060 2.947 3.204 . 0 0 "[ . 1 . 2]" 1
171 1 16 ALA MB 1 24 ASN QD . . 5.300 5.457 5.415 5.544 0.244 13 0 "[ . 1 . 2]" 1
172 1 17 ASN H 1 17 ASN QB . . 2.800 2.156 2.140 2.180 . 0 0 "[ . 1 . 2]" 1
173 1 17 ASN H 1 18 GLY H . . 2.800 2.368 2.362 2.378 . 0 0 "[ . 1 . 2]" 1
174 1 17 ASN H 1 19 GLN H . . 4.200 3.743 3.721 3.824 . 0 0 "[ . 1 . 2]" 1
175 1 17 ASN HA 1 18 GLY H . . 3.500 3.351 3.321 3.364 . 0 0 "[ . 1 . 2]" 1
176 1 17 ASN HA 1 19 GLN H . . 5.200 5.363 5.346 5.420 0.220 12 0 "[ . 1 . 2]" 1
177 1 17 ASN QB 1 18 GLY H . . 3.500 3.250 3.227 3.307 . 0 0 "[ . 1 . 2]" 1
178 1 17 ASN QB 1 19 GLN H . . 4.800 4.386 4.331 4.587 . 0 0 "[ . 1 . 2]" 1
179 1 17 ASN QD 1 23 GLU QB . . 5.000 5.179 5.153 5.297 0.297 14 0 "[ . 1 . 2]" 1
180 1 17 ASN QD 1 28 THR H . . 5.000 5.026 5.003 5.036 0.036 1 0 "[ . 1 . 2]" 1
181 1 18 GLY H 1 19 GLN H . . 2.800 2.065 2.049 2.126 . 0 0 "[ . 1 . 2]" 1
182 1 18 GLY H 1 20 ILE H . . 4.200 4.352 4.336 4.428 0.228 12 0 "[ . 1 . 2]" 1
183 1 18 GLY QA 1 19 GLN H . . 3.500 2.692 2.651 2.700 . 0 0 "[ . 1 . 2]" 1
184 1 18 GLY QA 1 20 ILE H . . 4.400 2.983 2.962 2.990 . 0 0 "[ . 1 . 2]" 1
185 1 19 GLN H 1 20 ILE H . . 2.800 2.804 2.800 2.818 0.018 14 0 "[ . 1 . 2]" 1
186 1 19 GLN HA 1 20 ILE H . . 3.500 3.459 3.453 3.462 . 0 0 "[ . 1 . 2]" 1
187 1 19 GLN HA 1 21 ALA H . . 4.400 4.413 4.390 4.455 0.055 14 0 "[ . 1 . 2]" 1
188 1 20 ILE H 1 20 ILE HB . . 2.900 2.994 2.969 3.019 0.119 14 0 "[ . 1 . 2]" 1
189 1 20 ILE H 1 20 ILE MD . . 4.000 1.892 1.890 1.899 . 0 0 "[ . 1 . 2]" 1
190 1 20 ILE H 1 20 ILE HG13 . . 3.500 2.819 2.782 2.879 . 0 0 "[ . 1 . 2]" 1
191 1 20 ILE H 1 20 ILE MG . . 3.800 3.902 3.889 3.920 0.120 14 0 "[ . 1 . 2]" 1
192 1 20 ILE H 1 21 ALA H . . 4.200 1.876 1.828 1.910 . 0 0 "[ . 1 . 2]" 1
193 1 20 ILE HA 1 21 ALA H . . 3.500 3.362 3.351 3.378 . 0 0 "[ . 1 . 2]" 1
194 1 20 ILE HB 1 21 ALA H . . 3.500 3.380 3.334 3.411 . 0 0 "[ . 1 . 2]" 1
195 1 20 ILE MD 1 21 ALA H . . 3.000 3.105 3.091 3.116 0.116 14 0 "[ . 1 . 2]" 1
196 1 21 ALA H 1 21 ALA MB . . 2.800 2.268 2.240 2.316 . 0 0 "[ . 1 . 2]" 1
197 1 21 ALA MB 1 23 GLU H . . 4.500 2.098 2.079 2.204 . 0 0 "[ . 1 . 2]" 1
198 1 22 PRO HA 1 23 GLU H . . 3.500 3.363 3.351 3.467 . 0 0 "[ . 1 . 2]" 1
199 1 22 PRO QB 1 23 GLU H . . 4.500 3.626 3.410 3.647 . 0 0 "[ . 1 . 2]" 1
200 1 23 GLU H 1 23 GLU QB . . 3.000 2.237 2.203 2.683 . 0 0 "[ . 1 . 2]" 1
201 1 23 GLU H 1 23 GLU QG . . 3.500 2.769 1.849 3.099 . 0 0 "[ . 1 . 2]" 1
202 1 23 GLU H 1 24 ASN H . . 2.800 2.644 2.579 2.759 . 0 0 "[ . 1 . 2]" 1
203 1 23 GLU HA 1 24 ASN H . . 3.500 3.500 3.451 3.513 0.013 11 0 "[ . 1 . 2]" 1
204 1 23 GLU HA 1 25 GLY H . . 5.100 5.174 5.156 5.199 0.099 8 0 "[ . 1 . 2]" 1
205 1 23 GLU QB 1 24 ASN H . . 4.000 2.829 2.748 3.535 . 0 0 "[ . 1 . 2]" 1
206 1 24 ASN H 1 24 ASN QB . . 3.500 2.073 2.051 2.173 . 0 0 "[ . 1 . 2]" 1
207 1 24 ASN H 1 25 GLY H . . 4.200 4.336 4.328 4.343 0.143 2 0 "[ . 1 . 2]" 1
208 1 24 ASN HA 1 25 GLY H . . 3.500 2.173 2.171 2.176 . 0 0 "[ . 1 . 2]" 1
209 1 25 GLY H 1 26 THR H . . 2.800 2.132 1.927 2.302 . 0 0 "[ . 1 . 2]" 1
210 1 25 GLY QA 1 26 THR H . . 3.500 2.898 2.779 2.917 . 0 0 "[ . 1 . 2]" 1
211 1 25 GLY QA 1 27 GLN H . . 4.400 4.348 3.997 4.680 0.280 10 0 "[ . 1 . 2]" 1
212 1 26 THR H 1 26 THR MG . . 4.000 3.242 2.159 3.815 . 0 0 "[ . 1 . 2]" 1
213 1 26 THR H 1 27 GLN H . . 2.800 2.383 2.243 2.688 . 0 0 "[ . 1 . 2]" 1
214 1 26 THR HA 1 27 GLN H . . 3.500 3.547 3.495 3.569 0.069 10 0 "[ . 1 . 2]" 1
215 1 26 THR HA 1 28 THR H . . 4.400 4.398 4.175 4.610 0.210 17 0 "[ . 1 . 2]" 1
216 1 27 GLN H 1 27 GLN QB . . 3.500 2.427 2.272 2.951 . 0 0 "[ . 1 . 2]" 1
217 1 27 GLN H 1 27 GLN QG . . 4.500 3.475 2.092 4.120 . 0 0 "[ . 1 . 2]" 1
218 1 27 GLN HA 1 28 THR H . . 3.500 3.317 3.280 3.472 . 0 0 "[ . 1 . 2]" 1
219 1 27 GLN HA 1 30 SER H . . 5.600 5.724 5.685 5.779 0.179 1 0 "[ . 1 . 2]" 1
220 1 28 THR H 1 28 THR HB . . 3.200 2.482 2.112 3.443 0.243 7 0 "[ . 1 . 2]" 1
221 1 28 THR H 1 28 THR MG . . 4.500 2.847 1.889 3.263 . 0 0 "[ . 1 . 2]" 1
222 1 30 SER H 1 30 SER QB . . 3.500 2.334 2.058 2.918 . 0 0 "[ . 1 . 2]" 1
223 1 33 SER HA 1 34 GLU H . . 3.500 3.475 3.423 3.511 0.011 17 0 "[ . 1 . 2]" 1
224 1 34 GLU H 1 34 GLU QB . . 3.500 2.359 2.074 2.734 . 0 0 "[ . 1 . 2]" 1
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