NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
423289 |
2f3v   |
6907 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2f3v
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 179
_Distance_constraint_stats_list.Viol_count 344
_Distance_constraint_stats_list.Viol_total 115.400
_Distance_constraint_stats_list.Viol_max 0.320
_Distance_constraint_stats_list.Viol_rms 0.0183
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0280
_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 7 LEU 0.134 0.037 1 0 "[ . 1 ]"
1 9 LYS 0.060 0.043 1 0 "[ . 1 ]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 11 PRO 0.275 0.055 9 0 "[ . 1 ]"
1 12 ALA 0.116 0.073 1 0 "[ . 1 ]"
1 13 THR 0.709 0.190 5 0 "[ . 1 ]"
1 14 LEU 0.056 0.031 1 0 "[ . 1 ]"
1 15 ILE 0.251 0.049 10 0 "[ . 1 ]"
1 16 LYS 0.053 0.024 8 0 "[ . 1 ]"
1 17 ALA 0.209 0.059 6 0 "[ . 1 ]"
1 18 ILE 0.019 0.017 9 0 "[ . 1 ]"
1 19 ASP 0.009 0.005 10 0 "[ . 1 ]"
1 20 GLY 0.060 0.027 1 0 "[ . 1 ]"
1 21 ASP 0.409 0.092 5 0 "[ . 1 ]"
1 22 THR 0.009 0.005 10 0 "[ . 1 ]"
1 23 VAL 0.001 0.001 12 0 "[ . 1 ]"
1 24 LYS 0.650 0.059 12 0 "[ . 1 ]"
1 25 LEU 0.548 0.190 5 0 "[ . 1 ]"
1 26 MET 0.025 0.012 5 0 "[ . 1 ]"
1 27 TYR 0.348 0.049 5 0 "[ . 1 ]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 30 GLN 0.096 0.034 5 0 "[ . 1 ]"
1 31 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 32 MET 0.223 0.049 5 0 "[ . 1 ]"
1 33 THR 0.376 0.059 12 0 "[ . 1 ]"
1 34 PHE 0.364 0.127 5 0 "[ . 1 ]"
1 35 ARG 1.731 0.320 12 0 "[ . 1 ]"
1 37 LEU 0.209 0.089 1 0 "[ . 1 ]"
1 39 VAL 0.009 0.009 11 0 "[ . 1 ]"
1 40 ASP 0.035 0.017 7 0 "[ . 1 ]"
1 41 THR 0.093 0.031 6 0 "[ . 1 ]"
1 49 LYS 0.067 0.031 6 0 "[ . 1 ]"
1 50 GLY 0.035 0.017 7 0 "[ . 1 ]"
1 51 VAL 0.016 0.008 6 0 "[ . 1 ]"
1 52 GLU 0.052 0.014 10 0 "[ . 1 ]"
1 53 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 54 TYR 0.052 0.014 10 0 "[ . 1 ]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 59 SER 0.060 0.027 1 0 "[ . 1 ]"
1 60 ALA 0.053 0.053 1 0 "[ . 1 ]"
1 62 THR 0.029 0.018 7 0 "[ . 1 ]"
1 63 LYS 0.309 0.216 1 0 "[ . 1 ]"
1 64 LYS 0.567 0.074 12 0 "[ . 1 ]"
1 65 MET 0.014 0.014 12 0 "[ . 1 ]"
1 66 TRP 1.191 0.123 1 0 "[ . 1 ]"
1 67 GLU 0.014 0.014 12 0 "[ . 1 ]"
1 68 ASN 0.309 0.216 1 0 "[ . 1 ]"
1 69 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 71 LYS 1.248 0.137 1 0 "[ . 1 ]"
1 72 ILE 0.509 0.095 8 0 "[ . 1 ]"
1 73 GLU 0.954 0.078 1 0 "[ . 1 ]"
1 74 VAL 0.301 0.062 1 0 "[ . 1 ]"
1 75 GLU 0.210 0.032 2 0 "[ . 1 ]"
1 76 PHE 0.262 0.114 3 0 "[ . 1 ]"
1 77 ASP 0.060 0.015 9 0 "[ . 1 ]"
1 78 LYS 0.056 0.040 4 0 "[ . 1 ]"
1 79 GLY 0.015 0.009 5 0 "[ . 1 ]"
1 80 GLN 0.052 0.021 12 0 "[ . 1 ]"
1 82 THR 0.404 0.261 5 0 "[ . 1 ]"
1 83 ASP 0.303 0.106 3 0 "[ . 1 ]"
1 84 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 85 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 86 GLY 0.297 0.121 3 0 "[ . 1 ]"
1 87 ARG 0.618 0.127 5 0 "[ . 1 ]"
1 88 GLY 0.707 0.261 5 0 "[ . 1 ]"
1 90 ALA 1.067 0.320 12 0 "[ . 1 ]"
1 91 TYR 0.827 0.109 1 0 "[ . 1 ]"
1 93 TYR 0.434 0.095 8 0 "[ . 1 ]"
1 94 ALA 0.329 0.090 8 0 "[ . 1 ]"
1 95 ASP 0.242 0.056 6 0 "[ . 1 ]"
1 96 GLY 0.424 0.137 1 0 "[ . 1 ]"
1 97 LYS 0.008 0.006 3 0 "[ . 1 ]"
1 98 MET 0.051 0.031 10 0 "[ . 1 ]"
1 105 ARG 0.006 0.002 7 0 "[ . 1 ]"
1 107 GLY 0.001 0.001 2 0 "[ . 1 ]"
1 109 ALA 0.007 0.002 7 0 "[ . 1 ]"
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 7 LEU H 1 77 ASP H 4.100 . 5.900 5.694 4.868 5.915 0.015 9 0 "[ . 1 ]" 1
2 1 7 LEU QB 1 77 ASP H 3.400 . 4.900 3.971 3.071 4.910 0.010 4 0 "[ . 1 ]" 1
3 1 7 LEU MD1 1 74 VAL H 5.000 . 6.500 5.951 4.703 6.537 0.037 1 0 "[ . 1 ]" 1
4 1 7 LEU HG 1 76 PHE H 4.700 . 6.200 5.065 2.775 6.227 0.027 2 0 "[ . 1 ]" 1
5 1 9 LYS HA 1 74 VAL H 4.600 . 6.400 5.082 3.667 6.443 0.043 1 0 "[ . 1 ]" 1
6 1 9 LYS QB 1 74 VAL H 4.500 . 6.000 4.586 2.689 6.013 0.013 2 0 "[ . 1 ]" 1
7 1 10 GLU H 1 27 TYR QD 4.700 . 6.200 5.759 4.755 6.124 . 0 0 "[ . 1 ]" 1
8 1 10 GLU H 1 27 TYR QE 4.300 . 5.800 4.764 3.706 5.565 . 0 0 "[ . 1 ]" 1
9 1 10 GLU H 1 74 VAL H 4.500 . 6.300 4.091 2.559 5.535 . 0 0 "[ . 1 ]" 1
10 1 10 GLU H 1 74 VAL QG 5.000 . 6.500 3.259 1.830 4.460 . 0 0 "[ . 1 ]" 1
11 1 11 PRO HA 1 73 GLU H 3.800 . 5.400 4.514 3.954 4.958 . 0 0 "[ . 1 ]" 1
12 1 11 PRO HA 1 74 VAL H 3.900 . 5.500 3.814 2.425 5.522 0.022 2 0 "[ . 1 ]" 1
13 1 11 PRO HB2 1 73 GLU H 4.200 . 6.000 5.976 5.551 6.055 0.055 9 0 "[ . 1 ]" 1
14 1 12 ALA H 1 72 ILE HB 3.500 . 5.100 3.882 2.475 5.173 0.073 1 0 "[ . 1 ]" 1
15 1 12 ALA H 1 72 ILE MG 4.800 . 6.300 4.353 1.963 6.153 . 0 0 "[ . 1 ]" 1
16 1 12 ALA H 1 73 GLU HA 3.500 . 5.100 3.137 1.970 5.136 0.036 2 0 "[ . 1 ]" 1
17 1 12 ALA H 1 73 GLU QB 4.200 . 5.700 4.718 3.581 5.579 . 0 0 "[ . 1 ]" 1
18 1 12 ALA H 1 74 VAL H 5.000 . 6.800 4.956 3.784 6.256 . 0 0 "[ . 1 ]" 1
19 1 12 ALA MB 1 27 TYR H 5.000 . 6.500 4.521 3.830 6.260 . 0 0 "[ . 1 ]" 1
20 1 13 THR H 1 25 LEU H 4.800 . 6.600 6.465 5.899 6.790 0.190 5 0 "[ . 1 ]" 1
21 1 13 THR H 1 25 LEU HA 3.400 . 5.000 4.094 3.431 4.728 . 0 0 "[ . 1 ]" 1
22 1 13 THR H 1 25 LEU MD1 5.000 . 6.500 4.249 2.528 5.546 . 0 0 "[ . 1 ]" 1
23 1 13 THR H 1 25 LEU MD2 5.000 . 6.500 4.427 2.137 5.889 . 0 0 "[ . 1 ]" 1
24 1 13 THR H 1 26 MET H 4.700 . 6.300 3.120 2.118 3.997 . 0 0 "[ . 1 ]" 1
25 1 13 THR H 1 26 MET HB3 4.300 . 6.100 4.678 3.063 6.112 0.012 5 0 "[ . 1 ]" 1
26 1 13 THR H 1 26 MET QG 4.700 . 6.200 4.938 3.332 6.206 0.006 4 0 "[ . 1 ]" 1
27 1 13 THR H 1 73 GLU QG 5.000 . 6.500 6.423 5.539 6.578 0.078 1 0 "[ . 1 ]" 1
28 1 13 THR HA 1 66 TRP HE1 4.500 . 6.300 5.332 4.066 6.308 0.008 9 0 "[ . 1 ]" 1
29 1 13 THR MG 1 26 MET H 4.600 . 6.100 4.469 2.628 6.053 . 0 0 "[ . 1 ]" 1
30 1 14 LEU H 1 25 LEU HA 4.200 . 6.000 5.000 3.742 6.031 0.031 1 0 "[ . 1 ]" 1
31 1 14 LEU H 1 26 MET H 5.000 . 6.800 4.633 2.986 5.810 . 0 0 "[ . 1 ]" 1
32 1 14 LEU H 1 72 ILE MD 3.700 . 5.200 4.010 2.074 5.218 0.018 12 0 "[ . 1 ]" 1
33 1 14 LEU HA 1 26 MET H 4.400 . 6.200 5.257 3.699 5.999 . 0 0 "[ . 1 ]" 1
34 1 15 ILE QG 1 24 LYS H 4.500 . 6.000 5.136 3.483 5.901 . 0 0 "[ . 1 ]" 1
35 1 15 ILE QG 1 25 LEU H 4.800 . 6.300 4.734 3.139 6.323 0.023 4 0 "[ . 1 ]" 1
36 1 15 ILE QG 1 26 MET H 5.000 . 6.500 3.774 2.589 6.507 0.007 2 0 "[ . 1 ]" 1
37 1 15 ILE QG 1 66 TRP HE1 4.900 . 6.400 6.082 4.351 6.449 0.049 10 0 "[ . 1 ]" 1
38 1 16 LYS H 1 23 VAL HA 5.000 . 6.800 4.592 3.080 5.462 . 0 0 "[ . 1 ]" 1
39 1 16 LYS H 1 24 LYS H 4.200 . 6.000 3.587 2.384 4.290 . 0 0 "[ . 1 ]" 1
40 1 16 LYS H 1 24 LYS HB2 3.600 . 5.200 4.876 4.344 5.224 0.024 8 0 "[ . 1 ]" 1
41 1 16 LYS H 1 25 LEU H 5.000 . 6.800 6.075 5.065 6.806 0.006 11 0 "[ . 1 ]" 1
42 1 17 ALA H 1 24 LYS H 5.000 . 6.800 6.163 5.346 6.838 0.038 5 0 "[ . 1 ]" 1
43 1 17 ALA HA 1 24 LYS H 4.200 . 6.000 5.472 4.123 6.059 0.059 6 0 "[ . 1 ]" 1
44 1 18 ILE H 1 22 THR H 5.000 . 6.800 5.375 3.996 6.724 . 0 0 "[ . 1 ]" 1
45 1 18 ILE H 1 23 VAL HA 3.700 . 5.300 4.577 3.659 5.301 0.001 12 0 "[ . 1 ]" 1
46 1 18 ILE H 1 24 LYS H 4.900 . 6.700 6.055 5.022 6.717 0.017 9 0 "[ . 1 ]" 1
47 1 18 ILE HB 1 22 THR H 4.500 . 6.300 4.564 2.407 6.160 . 0 0 "[ . 1 ]" 1
48 1 18 ILE HG12 1 22 THR H 5.000 . 6.800 4.949 2.421 6.392 . 0 0 "[ . 1 ]" 1
49 1 18 ILE MG 1 20 GLY H 5.000 . 6.500 4.488 3.013 5.303 . 0 0 "[ . 1 ]" 1
50 1 19 ASP H 1 22 THR H 4.700 . 6.500 4.935 3.266 6.396 . 0 0 "[ . 1 ]" 1
51 1 19 ASP H 1 22 THR MG 4.400 . 5.900 4.992 1.965 5.905 0.005 10 0 "[ . 1 ]" 1
52 1 20 GLY H 1 22 THR H 4.600 . 6.400 4.861 3.694 5.839 . 0 0 "[ . 1 ]" 1
53 1 20 GLY H 1 59 SER H 4.800 . 6.600 6.259 5.397 6.627 0.027 1 0 "[ . 1 ]" 1
54 1 20 GLY H 1 59 SER QB 5.000 . 6.500 4.885 2.905 6.487 . 0 0 "[ . 1 ]" 1
55 1 20 GLY QA 1 22 THR H 5.000 . 6.500 4.119 3.299 4.713 . 0 0 "[ . 1 ]" 1
56 1 21 ASP H 1 35 ARG H 4.700 . 6.500 6.487 5.933 6.592 0.092 5 0 "[ . 1 ]" 1
57 1 24 LYS H 1 33 THR H 4.500 . 6.100 6.066 5.813 6.159 0.059 12 0 "[ . 1 ]" 1
58 1 24 LYS H 1 33 THR HA 3.300 . 4.900 3.835 3.600 4.056 . 0 0 "[ . 1 ]" 1
59 1 24 LYS H 1 34 PHE H 4.100 . 5.900 5.134 4.534 5.844 . 0 0 "[ . 1 ]" 1
60 1 24 LYS HA 1 32 MET H 4.800 . 6.600 3.259 2.697 3.733 . 0 0 "[ . 1 ]" 1
61 1 24 LYS HA 1 34 PHE H 4.500 . 6.300 4.034 3.731 4.474 . 0 0 "[ . 1 ]" 1
62 1 24 LYS HB2 1 32 MET H 4.500 . 6.300 4.126 2.684 5.497 . 0 0 "[ . 1 ]" 1
63 1 24 LYS HB2 1 33 THR H 3.600 . 5.200 5.117 4.799 5.233 0.033 5 0 "[ . 1 ]" 1
64 1 25 LEU H 1 31 PRO HA 4.800 . 6.600 3.935 3.426 4.944 . 0 0 "[ . 1 ]" 1
65 1 25 LEU H 1 32 MET H 4.000 . 5.600 2.414 1.933 3.209 . 0 0 "[ . 1 ]" 1
66 1 25 LEU H 1 32 MET HB2 3.800 . 5.400 3.719 3.064 4.545 . 0 0 "[ . 1 ]" 1
67 1 25 LEU H 1 33 THR H 4.200 . 6.000 4.850 4.355 5.472 . 0 0 "[ . 1 ]" 1
68 1 25 LEU H 1 34 PHE QD 4.900 . 6.400 4.794 3.845 6.335 . 0 0 "[ . 1 ]" 1
69 1 25 LEU MD1 1 27 TYR H 5.000 . 6.500 5.364 3.910 6.525 0.025 1 0 "[ . 1 ]" 1
70 1 25 LEU MD1 1 32 MET H 4.200 . 5.700 4.827 3.905 5.711 0.011 3 0 "[ . 1 ]" 1
71 1 25 LEU MD1 1 66 TRP HE1 5.000 . 6.500 5.676 4.127 6.522 0.022 7 0 "[ . 1 ]" 1
72 1 26 MET QG 1 29 GLY H 4.900 . 6.400 4.426 2.504 5.775 . 0 0 "[ . 1 ]" 1
73 1 27 TYR H 1 29 GLY H 4.700 . 6.500 3.764 3.475 4.141 . 0 0 "[ . 1 ]" 1
74 1 27 TYR H 1 30 GLN H 4.300 . 5.500 3.071 2.705 3.507 . 0 0 "[ . 1 ]" 1
75 1 27 TYR H 1 30 GLN QB 4.500 . 6.000 4.242 3.798 4.735 . 0 0 "[ . 1 ]" 1
76 1 27 TYR H 1 31 PRO HA 3.200 . 4.800 3.586 3.077 4.309 . 0 0 "[ . 1 ]" 1
77 1 27 TYR H 1 32 MET H 4.500 . 6.100 4.158 3.669 4.853 . 0 0 "[ . 1 ]" 1
78 1 27 TYR H 1 32 MET HB2 4.000 . 5.800 4.520 3.665 5.819 0.019 4 0 "[ . 1 ]" 1
79 1 27 TYR H 1 32 MET HB3 4.300 . 6.100 5.921 4.862 6.149 0.049 5 0 "[ . 1 ]" 1
80 1 27 TYR H 1 32 MET HG2 4.100 . 5.900 4.723 2.898 5.904 0.004 5 0 "[ . 1 ]" 1
81 1 27 TYR QD 1 30 GLN H 5.000 . 6.500 4.449 4.131 4.657 . 0 0 "[ . 1 ]" 1
82 1 27 TYR QD 1 32 MET H 5.000 . 6.500 6.243 5.837 6.506 0.006 7 0 "[ . 1 ]" 1
83 1 27 TYR QE 1 30 GLN H 5.000 . 6.500 6.468 6.250 6.534 0.034 5 0 "[ . 1 ]" 1
84 1 27 TYR QE 1 74 VAL H 5.000 . 6.500 6.238 5.418 6.518 0.018 5 0 "[ . 1 ]" 1
85 1 28 LYS H 1 30 GLN H 4.700 . 6.500 4.152 3.990 4.290 . 0 0 "[ . 1 ]" 1
86 1 28 LYS HB2 1 30 GLN H 4.800 . 6.600 4.388 3.536 5.235 . 0 0 "[ . 1 ]" 1
87 1 28 LYS HB3 1 30 GLN H 4.600 . 6.400 3.985 3.284 4.747 . 0 0 "[ . 1 ]" 1
88 1 28 LYS HG2 1 30 GLN H 5.000 . 6.800 5.453 3.341 6.144 . 0 0 "[ . 1 ]" 1
89 1 30 GLN H 1 32 MET HG2 4.800 . 6.600 5.651 4.490 6.554 . 0 0 "[ . 1 ]" 1
90 1 32 MET H 1 34 PHE QD 4.700 . 6.200 5.412 4.582 6.229 0.029 3 0 "[ . 1 ]" 1
91 1 34 PHE H 1 87 ARG HB3 3.900 . 5.500 5.340 4.429 5.627 0.127 5 0 "[ . 1 ]" 1
92 1 34 PHE HA 1 88 GLY H 4.600 . 6.400 5.288 2.741 6.429 0.029 6 0 "[ . 1 ]" 1
93 1 34 PHE HB2 1 91 TYR H 4.300 . 6.100 5.416 4.328 6.145 0.045 5 0 "[ . 1 ]" 1
94 1 34 PHE QD 1 88 GLY H 5.000 . 6.500 4.504 1.997 6.422 . 0 0 "[ . 1 ]" 1
95 1 35 ARG H 1 87 ARG HB2 4.000 . 5.800 5.076 3.816 5.838 0.038 8 0 "[ . 1 ]" 1
96 1 35 ARG H 1 87 ARG HB3 4.700 . 6.500 5.144 3.747 6.513 0.013 6 0 "[ . 1 ]" 1
97 1 35 ARG H 1 90 ALA HA 3.600 . 5.200 4.898 3.675 5.520 0.320 12 0 "[ . 1 ]" 1
98 1 35 ARG H 1 90 ALA MB 4.400 . 5.900 4.329 1.968 5.912 0.012 6 0 "[ . 1 ]" 1
99 1 35 ARG H 1 91 TYR QD 5.000 . 6.500 5.484 4.262 6.543 0.043 2 0 "[ . 1 ]" 1
100 1 35 ARG H 1 91 TYR QE 5.000 . 6.500 6.142 5.142 6.609 0.109 1 0 "[ . 1 ]" 1
101 1 35 ARG QB 1 90 ALA H 5.000 . 6.500 5.123 3.218 6.508 0.008 5 0 "[ . 1 ]" 1
102 1 37 LEU HB3 1 91 TYR H 3.900 . 5.500 5.452 5.197 5.589 0.089 1 0 "[ . 1 ]" 1
103 1 39 VAL MG1 1 41 THR H 5.000 . 6.500 5.452 3.469 6.509 0.009 11 0 "[ . 1 ]" 1
104 1 40 ASP HA 1 50 GLY H 3.600 . 5.200 4.676 2.891 5.217 0.017 7 0 "[ . 1 ]" 1
105 1 41 THR HA 1 49 LYS H 3.200 . 4.800 4.429 2.819 4.831 0.031 6 0 "[ . 1 ]" 1
106 1 41 THR HB 1 51 VAL H 4.300 . 6.100 5.574 4.414 6.108 0.008 6 0 "[ . 1 ]" 1
107 1 52 GLU H 1 54 TYR H 3.500 . 5.100 5.082 4.919 5.114 0.014 10 0 "[ . 1 ]" 1
108 1 52 GLU QB 1 54 TYR H 4.200 . 5.700 4.577 4.338 5.130 . 0 0 "[ . 1 ]" 1
109 1 52 GLU QG 1 54 TYR H 4.900 . 6.400 5.776 4.055 6.376 . 0 0 "[ . 1 ]" 1
110 1 53 LYS QB 1 55 GLY H 5.000 . 6.500 4.027 2.983 5.122 . 0 0 "[ . 1 ]" 1
111 1 53 LYS QG 1 55 GLY H 5.000 . 6.500 4.363 3.661 5.234 . 0 0 "[ . 1 ]" 1
112 1 60 ALA H 1 64 LYS H 5.000 . 6.800 6.360 5.729 6.853 0.053 1 0 "[ . 1 ]" 1
113 1 62 THR H 1 64 LYS H 4.400 . 6.200 4.224 3.821 4.977 . 0 0 "[ . 1 ]" 1
114 1 62 THR HB 1 66 TRP HE1 4.200 . 6.000 5.810 5.462 6.018 0.018 7 0 "[ . 1 ]" 1
115 1 63 LYS H 1 68 ASN H 5.000 . 6.800 6.719 6.337 7.016 0.216 1 0 "[ . 1 ]" 1
116 1 64 LYS H 1 66 TRP H 4.100 . 5.900 3.822 3.555 4.040 . 0 0 "[ . 1 ]" 1
117 1 64 LYS H 1 66 TRP HA 4.600 . 6.400 6.443 6.409 6.474 0.074 12 0 "[ . 1 ]" 1
118 1 64 LYS HA 1 67 GLU H 3.500 . 5.100 4.165 3.301 4.616 . 0 0 "[ . 1 ]" 1
119 1 64 LYS QB 1 66 TRP H 5.000 . 6.500 4.341 4.176 4.461 . 0 0 "[ . 1 ]" 1
120 1 65 MET H 1 67 GLU H 4.700 . 6.500 3.897 3.605 4.350 . 0 0 "[ . 1 ]" 1
121 1 65 MET H 1 67 GLU QB 4.300 . 5.800 5.044 4.592 5.814 0.014 12 0 "[ . 1 ]" 1
122 1 65 MET HA 1 68 ASN H 4.300 . 6.100 3.813 3.154 4.719 . 0 0 "[ . 1 ]" 1
123 1 66 TRP H 1 68 ASN H 4.300 . 6.100 4.307 3.472 4.712 . 0 0 "[ . 1 ]" 1
124 1 66 TRP H 1 69 ALA H 4.000 . 5.800 4.368 3.915 4.680 . 0 0 "[ . 1 ]" 1
125 1 66 TRP H 1 69 ALA MB 4.400 . 5.900 4.369 4.122 4.664 . 0 0 "[ . 1 ]" 1
126 1 66 TRP H 1 71 LYS HG3 4.100 . 5.900 5.719 5.060 6.023 0.123 1 0 "[ . 1 ]" 1
127 1 66 TRP HE1 1 72 ILE MG 4.800 . 6.300 2.977 1.841 5.670 . 0 0 "[ . 1 ]" 1
128 1 66 TRP HE1 1 93 TYR H 5.000 . 6.800 6.320 4.059 6.850 0.050 1 0 "[ . 1 ]" 1
129 1 67 GLU H 1 69 ALA H 5.000 . 5.900 3.519 3.356 3.715 . 0 0 "[ . 1 ]" 1
130 1 67 GLU H 1 69 ALA MB 4.700 . 6.200 4.754 4.641 4.995 . 0 0 "[ . 1 ]" 1
131 1 71 LYS H 1 94 ALA HA 4.100 . 5.900 5.385 4.768 5.920 0.020 6 0 "[ . 1 ]" 1
132 1 71 LYS H 1 95 ASP H 3.500 . 5.100 4.909 4.115 5.156 0.056 6 0 "[ . 1 ]" 1
133 1 71 LYS H 1 95 ASP HB2 5.000 . 6.800 6.261 5.022 6.837 0.037 1 0 "[ . 1 ]" 1
134 1 71 LYS HA 1 73 GLU H 4.500 . 6.300 5.816 5.317 6.308 0.008 11 0 "[ . 1 ]" 1
135 1 71 LYS HB2 1 95 ASP H 4.200 . 6.000 2.700 1.824 5.656 . 0 0 "[ . 1 ]" 1
136 1 71 LYS HB3 1 95 ASP H 4.000 . 5.600 3.530 2.599 5.170 . 0 0 "[ . 1 ]" 1
137 1 71 LYS HB3 1 96 GLY H 4.000 . 5.600 5.467 4.206 5.737 0.137 1 0 "[ . 1 ]" 1
138 1 71 LYS HG2 1 73 GLU H 4.500 . 6.300 6.242 5.299 6.346 0.046 6 0 "[ . 1 ]" 1
139 1 71 LYS HG2 1 95 ASP H 5.000 . 6.800 4.357 2.827 6.801 0.001 11 0 "[ . 1 ]" 1
140 1 72 ILE MG 1 93 TYR H 4.200 . 5.700 4.180 1.961 5.795 0.095 8 0 "[ . 1 ]" 1
141 1 72 ILE MG 1 94 ALA H 5.000 . 6.500 6.009 3.977 6.590 0.090 8 0 "[ . 1 ]" 1
142 1 73 GLU H 1 93 TYR H 4.500 . 6.300 3.173 2.060 4.570 . 0 0 "[ . 1 ]" 1
143 1 73 GLU H 1 93 TYR HB2 4.000 . 5.800 3.493 1.858 5.837 0.037 7 0 "[ . 1 ]" 1
144 1 73 GLU H 1 93 TYR QD 4.700 . 6.200 4.391 2.360 5.907 . 0 0 "[ . 1 ]" 1
145 1 73 GLU QB 1 93 TYR H 4.200 . 5.700 4.252 1.899 5.512 . 0 0 "[ . 1 ]" 1
146 1 74 VAL HA 1 93 TYR H 4.200 . 6.000 5.139 3.919 6.062 0.062 1 0 "[ . 1 ]" 1
147 1 74 VAL QG 1 91 TYR H 5.000 . 6.500 4.577 3.609 6.518 0.018 6 0 "[ . 1 ]" 1
148 1 75 GLU H 1 90 ALA MB 5.000 . 6.500 4.882 3.075 6.239 . 0 0 "[ . 1 ]" 1
149 1 75 GLU H 1 91 TYR H 4.400 . 5.500 4.819 3.658 5.504 0.004 10 0 "[ . 1 ]" 1
150 1 75 GLU H 1 91 TYR QD 5.000 . 6.500 4.447 2.346 5.457 . 0 0 "[ . 1 ]" 1
151 1 75 GLU H 1 91 TYR QE 4.500 . 6.000 5.654 4.229 6.032 0.032 2 0 "[ . 1 ]" 1
152 1 75 GLU HB2 1 91 TYR H 4.500 . 6.300 6.000 5.204 6.316 0.016 1 0 "[ . 1 ]" 1
153 1 75 GLU HB3 1 91 TYR H 4.500 . 6.300 5.836 4.418 6.328 0.028 1 0 "[ . 1 ]" 1
154 1 76 PHE H 1 90 ALA MB 4.300 . 5.800 5.029 3.060 5.914 0.114 3 0 "[ . 1 ]" 1
155 1 76 PHE HB2 1 78 LYS H 4.400 . 6.200 5.605 4.488 6.240 0.040 4 0 "[ . 1 ]" 1
156 1 77 ASP H 1 79 GLY H 5.000 . 6.800 5.999 4.771 6.809 0.009 5 0 "[ . 1 ]" 1
157 1 77 ASP HA 1 79 GLY H 4.000 . 5.600 4.399 3.403 5.600 . 0 0 "[ . 1 ]" 1
158 1 77 ASP HB3 1 79 GLY H 5.000 . 6.800 4.559 2.311 6.518 . 0 0 "[ . 1 ]" 1
159 1 80 GLN H 1 82 THR H 3.600 . 5.200 4.890 3.851 5.221 0.021 12 0 "[ . 1 ]" 1
160 1 82 THR HB 1 88 GLY H 3.900 . 5.500 5.105 4.313 5.761 0.261 5 0 "[ . 1 ]" 1
161 1 82 THR MG 1 86 GLY H 5.000 . 6.500 3.620 1.938 5.323 . 0 0 "[ . 1 ]" 1
162 1 82 THR MG 1 88 GLY H 5.000 . 6.500 4.765 2.819 6.250 . 0 0 "[ . 1 ]" 1
163 1 83 ASP H 1 86 GLY H 4.500 . 6.300 3.807 2.938 4.762 . 0 0 "[ . 1 ]" 1
164 1 83 ASP H 1 87 ARG H 3.600 . 5.200 4.622 2.649 5.306 0.106 3 0 "[ . 1 ]" 1
165 1 84 LYS HB2 1 86 GLY H 4.700 . 6.500 4.889 3.652 5.611 . 0 0 "[ . 1 ]" 1
166 1 84 LYS HB3 1 86 GLY H 4.400 . 6.200 4.593 3.850 5.860 . 0 0 "[ . 1 ]" 1
167 1 85 TYR H 1 87 ARG H 3.700 . 5.300 3.840 2.622 4.607 . 0 0 "[ . 1 ]" 1
168 1 86 GLY H 1 88 GLY H 4.200 . 6.000 5.889 5.362 6.121 0.121 3 0 "[ . 1 ]" 1
169 1 93 TYR HA 1 97 LYS H 4.500 . 6.300 5.120 4.004 6.306 0.006 3 0 "[ . 1 ]" 1
170 1 93 TYR QD 1 96 GLY H 4.900 . 6.400 3.785 2.144 5.256 . 0 0 "[ . 1 ]" 1
171 1 93 TYR QD 1 97 LYS H 5.000 . 6.500 3.489 1.928 6.063 . 0 0 "[ . 1 ]" 1
172 1 93 TYR QD 1 98 MET H 4.500 . 6.000 5.007 2.043 6.031 0.031 10 0 "[ . 1 ]" 1
173 1 94 ALA H 1 97 LYS H 4.200 . 6.000 4.273 2.543 5.600 . 0 0 "[ . 1 ]" 1
174 1 94 ALA HA 1 96 GLY H 4.300 . 6.100 3.964 3.619 4.618 . 0 0 "[ . 1 ]" 1
175 1 94 ALA MB 1 96 GLY H 5.000 . 6.500 4.530 4.197 5.044 . 0 0 "[ . 1 ]" 1
176 1 95 ASP H 1 97 LYS H 4.900 . 6.700 5.328 4.161 6.674 . 0 0 "[ . 1 ]" 1
177 1 96 GLY H 1 98 MET H 4.900 . 6.700 6.433 5.844 6.705 0.005 8 0 "[ . 1 ]" 1
178 1 105 ARG H 1 109 ALA H 3.600 . 5.200 4.684 3.054 5.202 0.002 7 0 "[ . 1 ]" 1
179 1 107 GLY H 1 109 ALA H 3.400 . 5.000 3.717 2.596 5.001 0.001 2 0 "[ . 1 ]" 1
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