NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394394 |
1r7g   |
5978 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r7g
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 231
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 13.352
_Distance_constraint_stats_list.Viol_max 2.769
_Distance_constraint_stats_list.Viol_rms 0.2971
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0578
_Distance_constraint_stats_list.Viol_average_violations_only 0.7854
_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 4 TRP 0.243 0.243 1 0 "[ ]"
1 5 LEU 0.000 0.000 . 0 "[ ]"
1 6 ARG 0.000 0.000 . 0 "[ ]"
1 7 ASP 0.000 0.000 . 0 "[ ]"
1 8 ILE 0.355 0.243 1 0 "[ ]"
1 9 TRP 0.000 0.000 . 0 "[ ]"
1 10 ASP 0.246 0.134 1 0 "[ ]"
1 11 TRP 6.155 2.769 1 1 [+]
1 12 ILE 5.856 2.769 1 1 [+]
1 13 CYS 0.000 0.000 . 0 "[ ]"
1 14 GLU 0.433 0.299 1 0 "[ ]"
1 15 VAL 0.000 0.000 . 0 "[ ]"
1 16 LEU 0.331 0.331 1 0 "[ ]"
1 17 SER 0.000 0.000 . 0 "[ ]"
1 18 ASP 0.000 0.000 . 0 "[ ]"
1 19 PHE 0.331 0.331 1 0 "[ ]"
1 20 LYS 0.000 0.000 . 0 "[ ]"
1 21 THR 0.476 0.476 1 0 "[ ]"
1 22 TRP 0.000 0.000 . 0 "[ ]"
1 23 LEU 0.330 0.330 1 0 "[ ]"
1 24 LYS 4.399 2.432 1 1 [+]
1 25 ALA 0.000 0.000 . 0 "[ ]"
1 26 LYS 0.648 0.641 1 1 [+]
1 27 LEU 2.469 1.491 1 1 [+]
1 28 MET 2.432 2.432 1 1 [+]
1 29 PRO 0.486 0.486 1 0 "[ ]"
1 30 GLN 1.000 0.514 1 1 [+]
1 31 LEU 0.514 0.514 1 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 4 TRP HB2 1 4 TRP HD1 3.900 . 4.290 2.600 2.600 2.600 . 0 0 "[ ]" 1
2 1 4 TRP HB2 1 6 ARG H 5.000 . 5.500 5.279 5.279 5.279 . 0 0 "[ ]" 1
3 1 4 TRP HB3 1 4 TRP HD1 3.900 . 4.290 3.770 3.770 3.770 . 0 0 "[ ]" 1
4 1 4 TRP HE3 1 5 LEU HA 5.000 . 5.500 2.975 2.975 2.975 . 0 0 "[ ]" 1
5 1 4 TRP HE3 1 5 LEU QB 3.900 . 5.290 3.651 3.651 3.651 . 0 0 "[ ]" 1
6 1 4 TRP HE3 1 8 ILE QG 5.000 . 5.500 5.743 5.743 5.743 0.243 1 0 "[ ]" 1
7 1 4 TRP HE3 1 8 ILE MG 3.900 . 5.290 3.528 3.528 3.528 . 0 0 "[ ]" 1
8 1 5 LEU H 1 5 LEU HA 2.800 . 3.080 2.923 2.923 2.923 . 0 0 "[ ]" 1
9 1 5 LEU H 1 5 LEU MD1 5.000 . 6.500 3.796 3.796 3.796 . 0 0 "[ ]" 1
10 1 5 LEU H 1 5 LEU MD2 5.000 . 6.500 2.720 2.720 2.720 . 0 0 "[ ]" 1
11 1 5 LEU HA 1 6 ARG H 3.900 . 4.290 3.497 3.497 3.497 . 0 0 "[ ]" 1
12 1 5 LEU HA 1 8 ILE H 3.900 . 4.290 3.947 3.947 3.947 . 0 0 "[ ]" 1
13 1 5 LEU HA 1 8 ILE HB 3.900 . 4.290 4.129 4.129 4.129 . 0 0 "[ ]" 1
14 1 5 LEU QB 1 6 ARG H 3.900 . 5.290 3.631 3.631 3.631 . 0 0 "[ ]" 1
15 1 5 LEU MD1 1 6 ARG H 5.000 . 6.500 3.217 3.217 3.217 . 0 0 "[ ]" 1
16 1 5 LEU MD1 1 7 ASP H 5.000 . 6.500 5.022 5.022 5.022 . 0 0 "[ ]" 1
17 1 5 LEU MD2 1 6 ARG H 5.000 . 6.500 3.752 3.752 3.752 . 0 0 "[ ]" 1
18 1 5 LEU MD2 1 7 ASP H 5.000 . 6.500 5.753 5.753 5.753 . 0 0 "[ ]" 1
19 1 6 ARG H 1 6 ARG HB2 3.900 . 4.290 2.146 2.146 2.146 . 0 0 "[ ]" 1
20 1 6 ARG H 1 6 ARG HB3 3.900 . 4.290 3.487 3.487 3.487 . 0 0 "[ ]" 1
21 1 6 ARG H 1 6 ARG QG 3.900 . 5.290 2.684 2.684 2.684 . 0 0 "[ ]" 1
22 1 6 ARG H 1 7 ASP H 2.800 . 3.080 2.444 2.444 2.444 . 0 0 "[ ]" 1
23 1 6 ARG HA 1 6 ARG QD 3.900 . 5.290 3.828 3.828 3.828 . 0 0 "[ ]" 1
24 1 6 ARG HA 1 7 ASP H 3.900 . 4.290 3.572 3.572 3.572 . 0 0 "[ ]" 1
25 1 6 ARG HA 1 9 TRP H 3.900 . 4.290 3.495 3.495 3.495 . 0 0 "[ ]" 1
26 1 6 ARG HA 1 9 TRP HB2 3.900 . 4.290 3.329 3.329 3.329 . 0 0 "[ ]" 1
27 1 6 ARG HA 1 9 TRP HB3 3.900 . 4.290 2.546 2.546 2.546 . 0 0 "[ ]" 1
28 1 6 ARG HB2 1 7 ASP H 3.900 . 4.290 2.602 2.602 2.602 . 0 0 "[ ]" 1
29 1 6 ARG HB3 1 7 ASP H 3.900 . 4.290 3.338 3.338 3.338 . 0 0 "[ ]" 1
30 1 7 ASP H 1 7 ASP HA 2.800 . 3.080 2.843 2.843 2.843 . 0 0 "[ ]" 1
31 1 7 ASP H 1 7 ASP HB2 2.800 . 3.080 2.302 2.302 2.302 . 0 0 "[ ]" 1
32 1 7 ASP H 1 7 ASP HB3 2.800 . 3.080 2.555 2.555 2.555 . 0 0 "[ ]" 1
33 1 7 ASP HA 1 8 ILE H 3.900 . 4.290 3.596 3.596 3.596 . 0 0 "[ ]" 1
34 1 7 ASP HA 1 10 ASP H 5.000 . 5.500 3.479 3.479 3.479 . 0 0 "[ ]" 1
35 1 7 ASP HB3 1 8 ILE H 3.900 . 4.290 2.247 2.247 2.247 . 0 0 "[ ]" 1
36 1 8 ILE H 1 8 ILE HB 3.900 . 4.290 2.312 2.312 2.312 . 0 0 "[ ]" 1
37 1 8 ILE H 1 9 TRP H 2.800 . 3.080 2.691 2.691 2.691 . 0 0 "[ ]" 1
38 1 8 ILE HA 1 9 TRP H 3.900 . 4.290 3.544 3.544 3.544 . 0 0 "[ ]" 1
39 1 8 ILE HA 1 10 ASP H 3.900 . 4.290 4.402 4.402 4.402 0.112 1 0 "[ ]" 1
40 1 8 ILE HA 1 11 TRP H 3.900 . 4.290 3.721 3.721 3.721 . 0 0 "[ ]" 1
41 1 8 ILE HA 1 11 TRP HB2 3.900 . 4.290 4.243 4.243 4.243 . 0 0 "[ ]" 1
42 1 8 ILE HA 1 11 TRP HB3 3.900 . 4.290 3.250 3.250 3.250 . 0 0 "[ ]" 1
43 1 8 ILE HB 1 9 TRP H 3.900 . 4.290 3.890 3.890 3.890 . 0 0 "[ ]" 1
44 1 8 ILE QG 1 9 TRP HA 5.000 . 5.500 4.126 4.126 4.126 . 0 0 "[ ]" 1
45 1 8 ILE MG 1 9 TRP H 5.000 . 6.500 2.065 2.065 2.065 . 0 0 "[ ]" 1
46 1 9 TRP H 1 9 TRP HB2 2.800 . 4.080 2.492 2.492 2.492 . 0 0 "[ ]" 1
47 1 9 TRP H 1 9 TRP HB3 2.800 . 3.080 2.429 2.429 2.429 . 0 0 "[ ]" 1
48 1 9 TRP H 1 10 ASP H 2.800 . 3.080 2.544 2.544 2.544 . 0 0 "[ ]" 1
49 1 9 TRP HA 1 10 ASP H 3.900 . 4.290 3.565 3.565 3.565 . 0 0 "[ ]" 1
50 1 9 TRP HA 1 12 ILE HB 3.900 . 4.290 2.829 2.829 2.829 . 0 0 "[ ]" 1
51 1 9 TRP HB2 1 9 TRP HE3 3.900 . 4.290 4.152 4.152 4.152 . 0 0 "[ ]" 1
52 1 9 TRP HB2 1 10 ASP H 3.900 . 4.290 3.879 3.879 3.879 . 0 0 "[ ]" 1
53 1 9 TRP HB3 1 9 TRP HD1 3.900 . 4.290 3.806 3.806 3.806 . 0 0 "[ ]" 1
54 1 9 TRP HB3 1 10 ASP H 3.900 . 4.290 2.613 2.613 2.613 . 0 0 "[ ]" 1
55 1 9 TRP HD1 1 12 ILE HB 5.000 . 5.500 5.181 5.181 5.181 . 0 0 "[ ]" 1
56 1 9 TRP HD1 1 12 ILE MD 5.000 . 5.500 4.560 4.560 4.560 . 0 0 "[ ]" 1
57 1 9 TRP HD1 1 12 ILE MG 5.000 . 5.500 3.046 3.046 3.046 . 0 0 "[ ]" 1
58 1 10 ASP H 1 10 ASP HA 2.800 . 3.080 2.829 2.829 2.829 . 0 0 "[ ]" 1
59 1 10 ASP H 1 10 ASP HB2 3.900 . 4.290 2.147 2.147 2.147 . 0 0 "[ ]" 1
60 1 10 ASP H 1 10 ASP HB3 3.900 . 4.290 2.776 2.776 2.776 . 0 0 "[ ]" 1
61 1 10 ASP H 1 11 TRP H 2.800 . 3.080 2.836 2.836 2.836 . 0 0 "[ ]" 1
62 1 10 ASP HA 1 10 ASP HB2 2.800 . 3.080 2.619 2.619 2.619 . 0 0 "[ ]" 1
63 1 10 ASP HA 1 10 ASP HB3 2.800 . 3.080 3.019 3.019 3.019 . 0 0 "[ ]" 1
64 1 10 ASP HA 1 11 TRP H 3.900 . 4.290 3.578 3.578 3.578 . 0 0 "[ ]" 1
65 1 10 ASP HA 1 13 CYS H 3.900 . 4.290 3.587 3.587 3.587 . 0 0 "[ ]" 1
66 1 10 ASP HA 1 13 CYS HB2 3.900 . 4.290 3.232 3.232 3.232 . 0 0 "[ ]" 1
67 1 10 ASP HA 1 13 CYS HB3 3.900 . 4.290 2.802 2.802 2.802 . 0 0 "[ ]" 1
68 1 10 ASP HA 1 14 GLU H 3.900 . 4.290 4.424 4.424 4.424 0.134 1 0 "[ ]" 1
69 1 10 ASP HB2 1 11 TRP H 3.900 . 4.290 3.557 3.557 3.557 . 0 0 "[ ]" 1
70 1 10 ASP HB3 1 11 TRP H 3.900 . 4.290 2.415 2.415 2.415 . 0 0 "[ ]" 1
71 1 11 TRP H 1 11 TRP HA 2.800 . 3.080 2.885 2.885 2.885 . 0 0 "[ ]" 1
72 1 11 TRP H 1 11 TRP HB2 3.900 . 4.290 2.649 2.649 2.649 . 0 0 "[ ]" 1
73 1 11 TRP H 1 11 TRP HB3 3.900 . 4.290 2.242 2.242 2.242 . 0 0 "[ ]" 1
74 1 11 TRP H 1 12 ILE H 2.800 . 3.080 2.681 2.681 2.681 . 0 0 "[ ]" 1
75 1 11 TRP HA 1 12 ILE H 3.900 . 4.290 3.589 3.589 3.589 . 0 0 "[ ]" 1
76 1 11 TRP HA 1 14 GLU H 5.000 . 5.500 3.636 3.636 3.636 . 0 0 "[ ]" 1
77 1 11 TRP HA 1 14 GLU HB2 3.900 . 4.290 3.031 3.031 3.031 . 0 0 "[ ]" 1
78 1 11 TRP HA 1 14 GLU HB3 3.900 . 4.290 4.589 4.589 4.589 0.299 1 0 "[ ]" 1
79 1 11 TRP HB2 1 12 ILE H 3.900 . 4.290 3.909 3.909 3.909 . 0 0 "[ ]" 1
80 1 11 TRP HB3 1 12 ILE H 3.900 . 4.290 2.509 2.509 2.509 . 0 0 "[ ]" 1
81 1 11 TRP HD1 1 12 ILE HA 5.000 . 5.500 6.104 6.104 6.104 0.604 1 1 [+] 1
82 1 11 TRP HD1 1 12 ILE HB 3.900 . 4.290 7.059 7.059 7.059 2.769 1 1 [+] 1
83 1 11 TRP HD1 1 12 ILE QG 5.000 . 5.500 7.086 7.086 7.086 1.586 1 1 [+] 1
84 1 11 TRP HD1 1 12 ILE MG 5.000 . 6.500 7.398 7.398 7.398 0.898 1 1 [+] 1
85 1 11 TRP HZ3 1 12 ILE MD 5.000 . 6.500 2.424 2.424 2.424 . 0 0 "[ ]" 1
86 1 12 ILE H 1 12 ILE HA 2.800 . 3.080 2.881 2.881 2.881 . 0 0 "[ ]" 1
87 1 12 ILE H 1 12 ILE HB 3.900 . 4.290 2.031 2.031 2.031 . 0 0 "[ ]" 1
88 1 12 ILE H 1 12 ILE MD 5.000 . 6.500 3.842 3.842 3.842 . 0 0 "[ ]" 1
89 1 12 ILE H 1 13 CYS H 2.800 . 3.080 2.631 2.631 2.631 . 0 0 "[ ]" 1
90 1 12 ILE HA 1 12 ILE HB 2.800 . 3.080 2.751 2.751 2.751 . 0 0 "[ ]" 1
91 1 12 ILE HA 1 13 CYS H 3.900 . 4.290 3.534 3.534 3.534 . 0 0 "[ ]" 1
92 1 12 ILE HA 1 15 VAL H 3.900 . 4.290 3.424 3.424 3.424 . 0 0 "[ ]" 1
93 1 12 ILE HA 1 15 VAL HB 3.900 . 4.290 2.663 2.663 2.663 . 0 0 "[ ]" 1
94 1 12 ILE HB 1 13 CYS H 3.900 . 4.290 3.580 3.580 3.580 . 0 0 "[ ]" 1
95 1 12 ILE MD 1 13 CYS HA 5.000 . 6.500 5.963 5.963 5.963 . 0 0 "[ ]" 1
96 1 13 CYS H 1 13 CYS HA 2.800 . 3.080 2.884 2.884 2.884 . 0 0 "[ ]" 1
97 1 13 CYS H 1 13 CYS HB2 2.800 . 3.080 2.423 2.423 2.423 . 0 0 "[ ]" 1
98 1 13 CYS H 1 13 CYS HB3 2.800 . 3.080 2.472 2.472 2.472 . 0 0 "[ ]" 1
99 1 13 CYS H 1 14 GLU H 2.800 . 3.080 2.659 2.659 2.659 . 0 0 "[ ]" 1
100 1 13 CYS HA 1 13 CYS HB2 2.800 . 3.080 2.501 2.501 2.501 . 0 0 "[ ]" 1
101 1 13 CYS HA 1 13 CYS HB3 2.800 . 3.080 3.039 3.039 3.039 . 0 0 "[ ]" 1
102 1 13 CYS HA 1 14 GLU H 3.900 . 4.290 3.575 3.575 3.575 . 0 0 "[ ]" 1
103 1 13 CYS HA 1 16 LEU H 3.900 . 4.290 3.516 3.516 3.516 . 0 0 "[ ]" 1
104 1 13 CYS HA 1 16 LEU HB2 3.900 . 4.290 3.221 3.221 3.221 . 0 0 "[ ]" 1
105 1 13 CYS HA 1 16 LEU HB3 3.900 . 4.290 3.078 3.078 3.078 . 0 0 "[ ]" 1
106 1 13 CYS HB2 1 14 GLU H 5.000 . 5.500 3.803 3.803 3.803 . 0 0 "[ ]" 1
107 1 13 CYS HB3 1 14 GLU H 5.000 . 5.500 2.497 2.497 2.497 . 0 0 "[ ]" 1
108 1 14 GLU H 1 14 GLU HB2 3.900 . 4.290 2.102 2.102 2.102 . 0 0 "[ ]" 1
109 1 14 GLU H 1 14 GLU HB3 3.900 . 4.290 3.458 3.458 3.458 . 0 0 "[ ]" 1
110 1 14 GLU H 1 15 VAL H 2.800 . 3.080 2.682 2.682 2.682 . 0 0 "[ ]" 1
111 1 14 GLU HA 1 15 VAL H 3.900 . 4.290 3.577 3.577 3.577 . 0 0 "[ ]" 1
112 1 14 GLU HB2 1 15 VAL H 5.000 . 5.500 2.706 2.706 2.706 . 0 0 "[ ]" 1
113 1 14 GLU HB3 1 15 VAL H 3.900 . 4.290 3.282 3.282 3.282 . 0 0 "[ ]" 1
114 1 15 VAL H 1 15 VAL HB 3.900 . 4.290 2.347 2.347 2.347 . 0 0 "[ ]" 1
115 1 15 VAL H 1 16 LEU H . . 3.080 2.647 2.647 2.647 . 0 0 "[ ]" 1
116 1 15 VAL HA 1 16 LEU H 3.900 . 4.290 3.549 3.549 3.549 . 0 0 "[ ]" 1
117 1 15 VAL HB 1 16 LEU H 2.800 . 3.080 2.734 2.734 2.734 . 0 0 "[ ]" 1
118 1 16 LEU HA 1 19 PHE H 2.800 . 3.080 3.411 3.411 3.411 0.331 1 0 "[ ]" 1
119 1 16 LEU HA 1 19 PHE QB 2.800 . 3.080 2.315 2.315 2.315 . 0 0 "[ ]" 1
120 1 17 SER H 1 17 SER HA 2.800 . 3.080 2.840 2.840 2.840 . 0 0 "[ ]" 1
121 1 17 SER H 1 17 SER QB 2.800 . 4.080 2.146 2.146 2.146 . 0 0 "[ ]" 1
122 1 17 SER HA 1 20 LYS H 3.900 . 4.290 3.602 3.602 3.602 . 0 0 "[ ]" 1
123 1 17 SER HA 1 20 LYS HB3 2.800 . 3.080 3.039 3.039 3.039 . 0 0 "[ ]" 1
124 1 18 ASP H 1 18 ASP HB2 3.900 . 4.290 2.004 2.004 2.004 . 0 0 "[ ]" 1
125 1 18 ASP H 1 18 ASP HB3 3.900 . 4.290 3.366 3.366 3.366 . 0 0 "[ ]" 1
126 1 18 ASP H 1 19 PHE H 2.800 . 3.080 2.750 2.750 2.750 . 0 0 "[ ]" 1
127 1 18 ASP HA 1 21 THR HB 3.900 . 4.290 2.673 2.673 2.673 . 0 0 "[ ]" 1
128 1 18 ASP HA 1 21 THR HG1 3.900 . 4.290 2.375 2.375 2.375 . 0 0 "[ ]" 1
129 1 18 ASP HB2 1 19 PHE H 5.000 . 5.500 2.953 2.953 2.953 . 0 0 "[ ]" 1
130 1 18 ASP HB3 1 19 PHE H 5.000 . 5.500 3.092 3.092 3.092 . 0 0 "[ ]" 1
131 1 19 PHE H 1 20 LYS H 3.900 . 4.290 2.757 2.757 2.757 . 0 0 "[ ]" 1
132 1 19 PHE HA 1 19 PHE QD 3.900 . 5.290 2.994 2.994 2.994 . 0 0 "[ ]" 1
133 1 19 PHE HA 1 20 LYS H 3.900 . 4.290 3.581 3.581 3.581 . 0 0 "[ ]" 1
134 1 19 PHE HA 1 22 TRP HB2 5.000 . 5.500 3.761 3.761 3.761 . 0 0 "[ ]" 1
135 1 19 PHE HA 1 22 TRP HB3 3.900 . 4.290 2.974 2.974 2.974 . 0 0 "[ ]" 1
136 1 19 PHE QB 1 19 PHE QD 2.800 . 5.080 2.153 2.153 2.153 . 0 0 "[ ]" 1
137 1 19 PHE QB 1 20 LYS H 2.800 . 4.080 2.606 2.606 2.606 . 0 0 "[ ]" 1
138 1 20 LYS H 1 20 LYS HA 2.800 . 3.080 2.884 2.884 2.884 . 0 0 "[ ]" 1
139 1 20 LYS H 1 20 LYS HB2 2.800 . 3.080 2.510 2.510 2.510 . 0 0 "[ ]" 1
140 1 20 LYS H 1 20 LYS HB3 2.800 . 3.080 2.403 2.403 2.403 . 0 0 "[ ]" 1
141 1 20 LYS H 1 20 LYS QD 5.000 . 6.500 4.450 4.450 4.450 . 0 0 "[ ]" 1
142 1 20 LYS H 1 21 THR H 2.800 . 3.080 2.650 2.650 2.650 . 0 0 "[ ]" 1
143 1 20 LYS HA 1 23 LEU H 3.900 . 4.290 3.310 3.310 3.310 . 0 0 "[ ]" 1
144 1 20 LYS HA 1 23 LEU QB 3.900 . 5.290 2.833 2.833 2.833 . 0 0 "[ ]" 1
145 1 20 LYS HA 1 23 LEU MD1 5.000 . 6.500 3.910 3.910 3.910 . 0 0 "[ ]" 1
146 1 20 LYS HA 1 23 LEU MD2 5.000 . 6.500 4.981 4.981 4.981 . 0 0 "[ ]" 1
147 1 20 LYS HB3 1 21 THR H 3.900 . 4.290 2.637 2.637 2.637 . 0 0 "[ ]" 1
148 1 20 LYS QD 1 21 THR H 5.000 . 6.500 5.251 5.251 5.251 . 0 0 "[ ]" 1
149 1 21 THR H 1 21 THR HB 3.900 . 4.290 2.434 2.434 2.434 . 0 0 "[ ]" 1
150 1 21 THR HA 1 21 THR MG 2.800 . 4.080 2.412 2.412 2.412 . 0 0 "[ ]" 1
151 1 21 THR HA 1 22 TRP H 5.000 . 5.500 3.547 3.547 3.547 . 0 0 "[ ]" 1
152 1 21 THR HA 1 24 LYS H 2.800 . 3.080 3.556 3.556 3.556 0.476 1 0 "[ ]" 1
153 1 21 THR HA 1 24 LYS HB2 3.900 . 4.290 3.541 3.541 3.541 . 0 0 "[ ]" 1
154 1 21 THR HA 1 24 LYS HB3 2.800 . 3.080 2.697 2.697 2.697 . 0 0 "[ ]" 1
155 1 22 TRP H 1 22 TRP HB2 2.800 . 3.080 2.625 2.625 2.625 . 0 0 "[ ]" 1
156 1 22 TRP H 1 22 TRP HB3 2.800 . 3.080 2.262 2.262 2.262 . 0 0 "[ ]" 1
157 1 22 TRP H 1 23 LEU H 2.800 . 3.080 2.600 2.600 2.600 . 0 0 "[ ]" 1
158 1 22 TRP HA 1 22 TRP HB2 2.800 . 3.080 2.417 2.417 2.417 . 0 0 "[ ]" 1
159 1 22 TRP HA 1 22 TRP HB3 2.800 . 3.080 3.036 3.036 3.036 . 0 0 "[ ]" 1
160 1 22 TRP HA 1 22 TRP HD1 3.900 . 4.290 3.086 3.086 3.086 . 0 0 "[ ]" 1
161 1 22 TRP HA 1 23 LEU H 3.900 . 4.290 3.570 3.570 3.570 . 0 0 "[ ]" 1
162 1 22 TRP HA 1 25 ALA H 3.900 . 4.290 3.875 3.875 3.875 . 0 0 "[ ]" 1
163 1 22 TRP HA 1 25 ALA MB 2.800 . 4.080 2.903 2.903 2.903 . 0 0 "[ ]" 1
164 1 22 TRP HB2 1 22 TRP HD1 3.900 . 4.290 2.672 2.672 2.672 . 0 0 "[ ]" 1
165 1 22 TRP HB3 1 22 TRP HD1 3.900 . 4.290 3.823 3.823 3.823 . 0 0 "[ ]" 1
166 1 22 TRP HB3 1 22 TRP HE3 2.800 . 3.080 2.591 2.591 2.591 . 0 0 "[ ]" 1
167 1 22 TRP HB3 1 22 TRP HZ3 5.000 . 5.500 5.014 5.014 5.014 . 0 0 "[ ]" 1
168 1 22 TRP HE3 1 23 LEU QB 3.900 . 5.290 2.537 2.537 2.537 . 0 0 "[ ]" 1
169 1 22 TRP HE3 1 23 LEU MD1 3.900 . 5.290 3.088 3.088 3.088 . 0 0 "[ ]" 1
170 1 22 TRP HE3 1 23 LEU MD2 3.900 . 5.290 4.404 4.404 4.404 . 0 0 "[ ]" 1
171 1 22 TRP HH2 1 23 LEU MD1 3.900 . 5.290 4.632 4.632 4.632 . 0 0 "[ ]" 1
172 1 22 TRP HH2 1 23 LEU MD2 3.900 . 5.290 5.171 5.171 5.171 . 0 0 "[ ]" 1
173 1 22 TRP HZ3 1 23 LEU MD1 3.900 . 5.290 2.687 2.687 2.687 . 0 0 "[ ]" 1
174 1 22 TRP HZ3 1 23 LEU MD2 3.900 . 5.290 3.910 3.910 3.910 . 0 0 "[ ]" 1
175 1 23 LEU H 1 23 LEU HA 2.800 . 3.080 2.928 2.928 2.928 . 0 0 "[ ]" 1
176 1 23 LEU H 1 23 LEU QB 2.800 . 4.080 2.027 2.027 2.027 . 0 0 "[ ]" 1
177 1 23 LEU H 1 23 LEU MD1 5.000 . 6.500 3.940 3.940 3.940 . 0 0 "[ ]" 1
178 1 23 LEU H 1 23 LEU MD2 5.000 . 6.500 4.306 4.306 4.306 . 0 0 "[ ]" 1
179 1 23 LEU H 1 23 LEU HG 3.900 . 4.290 3.954 3.954 3.954 . 0 0 "[ ]" 1
180 1 23 LEU H 1 24 LYS H 2.800 . 3.080 2.509 2.509 2.509 . 0 0 "[ ]" 1
181 1 23 LEU HA 1 23 LEU HG 3.900 . 4.290 2.143 2.143 2.143 . 0 0 "[ ]" 1
182 1 23 LEU HA 1 24 LYS H 3.900 . 4.290 3.574 3.574 3.574 . 0 0 "[ ]" 1
183 1 23 LEU HA 1 26 LYS H 3.900 . 4.290 3.679 3.679 3.679 . 0 0 "[ ]" 1
184 1 23 LEU HA 1 26 LYS QB 3.900 . 5.290 3.397 3.397 3.397 . 0 0 "[ ]" 1
185 1 23 LEU HA 1 27 LEU H 3.900 . 4.290 4.620 4.620 4.620 0.330 1 0 "[ ]" 1
186 1 24 LYS H 1 24 LYS HA 2.800 . 3.080 2.889 2.889 2.889 . 0 0 "[ ]" 1
187 1 24 LYS H 1 24 LYS QD 3.900 . 5.290 4.456 4.456 4.456 . 0 0 "[ ]" 1
188 1 24 LYS H 1 25 ALA H 2.800 . 3.080 2.617 2.617 2.617 . 0 0 "[ ]" 1
189 1 24 LYS HA 1 24 LYS QD 3.900 . 5.290 4.025 4.025 4.025 . 0 0 "[ ]" 1
190 1 24 LYS HA 1 25 ALA H 3.900 . 4.290 3.557 3.557 3.557 . 0 0 "[ ]" 1
191 1 24 LYS HA 1 26 LYS H 5.000 . 5.500 4.331 4.331 4.331 . 0 0 "[ ]" 1
192 1 24 LYS HA 1 27 LEU H 3.900 . 4.290 5.781 5.781 5.781 1.491 1 1 [+] 1
193 1 24 LYS HA 1 27 LEU QB 5.000 . 5.500 3.280 3.280 3.280 . 0 0 "[ ]" 1
194 1 24 LYS HA 1 27 LEU QD 5.000 . 6.500 2.998 2.998 2.998 . 0 0 "[ ]" 1
195 1 24 LYS HA 1 28 MET H 3.900 . 4.290 6.722 6.722 6.722 2.432 1 1 [+] 1
196 1 24 LYS QB 1 25 ALA H 2.800 . 4.080 2.624 2.624 2.624 . 0 0 "[ ]" 1
197 1 24 LYS QG 1 25 ALA H 3.900 . 5.290 4.204 4.204 4.204 . 0 0 "[ ]" 1
198 1 25 ALA H 1 25 ALA HA 2.800 . 3.080 2.854 2.854 2.854 . 0 0 "[ ]" 1
199 1 25 ALA H 1 25 ALA MB 2.800 . 4.080 2.144 2.144 2.144 . 0 0 "[ ]" 1
200 1 26 LYS H 1 26 LYS HA 2.800 . 3.080 2.959 2.959 2.959 . 0 0 "[ ]" 1
201 1 26 LYS H 1 26 LYS HB2 3.900 . 4.290 2.406 2.406 2.406 . 0 0 "[ ]" 1
202 1 26 LYS H 1 26 LYS HB3 3.900 . 4.290 2.614 2.614 2.614 . 0 0 "[ ]" 1
203 1 26 LYS H 1 26 LYS QD 3.900 . 5.290 4.445 4.445 4.445 . 0 0 "[ ]" 1
204 1 26 LYS H 1 26 LYS QG 3.900 . 5.290 3.990 3.990 3.990 . 0 0 "[ ]" 1
205 1 26 LYS H 1 27 LEU H 2.800 . 3.080 3.721 3.721 3.721 0.641 1 1 [+] 1
206 1 26 LYS HA 1 27 LEU H 3.900 . 4.290 3.378 3.378 3.378 . 0 0 "[ ]" 1
207 1 26 LYS HB2 1 27 LEU H 3.900 . 4.290 3.353 3.353 3.353 . 0 0 "[ ]" 1
208 1 26 LYS HB3 1 27 LEU H 3.900 . 4.290 1.793 1.793 1.793 0.007 1 0 "[ ]" 1
209 1 27 LEU H 1 27 LEU HA 2.800 . 3.080 2.351 2.351 2.351 . 0 0 "[ ]" 1
210 1 27 LEU H 1 27 LEU MD1 3.900 . 5.290 3.521 3.521 3.521 . 0 0 "[ ]" 1
211 1 27 LEU H 1 27 LEU HG 3.900 . 5.290 4.263 4.263 4.263 . 0 0 "[ ]" 1
212 1 27 LEU HA 1 27 LEU MD1 2.800 . 4.080 2.639 2.639 2.639 . 0 0 "[ ]" 1
213 1 27 LEU HA 1 27 LEU HG 2.800 . 4.080 2.132 2.132 2.132 . 0 0 "[ ]" 1
214 1 27 LEU HA 1 28 MET H 3.900 . 4.290 2.756 2.756 2.756 . 0 0 "[ ]" 1
215 1 27 LEU QB 1 28 MET H 3.900 . 5.290 2.478 2.478 2.478 . 0 0 "[ ]" 1
216 1 27 LEU HG 1 28 MET H 5.000 . 6.500 2.160 2.160 2.160 . 0 0 "[ ]" 1
217 1 28 MET H 1 28 MET HA 2.800 . 3.080 2.360 2.360 2.360 . 0 0 "[ ]" 1
218 1 28 MET H 1 28 MET QB 2.800 . 4.080 3.255 3.255 3.255 . 0 0 "[ ]" 1
219 1 28 MET H 1 28 MET QG 3.900 . 5.290 2.452 2.452 2.452 . 0 0 "[ ]" 1
220 1 28 MET H 1 29 PRO QD 3.900 . 5.290 2.590 2.590 2.590 . 0 0 "[ ]" 1
221 1 28 MET HA 1 29 PRO QD 2.800 . 4.080 2.114 2.114 2.114 . 0 0 "[ ]" 1
222 1 28 MET HA 1 31 LEU QB 5.000 . 6.500 3.345 3.345 3.345 . 0 0 "[ ]" 1
223 1 29 PRO HA 1 29 PRO HB3 2.800 . 3.080 2.309 2.309 2.309 . 0 0 "[ ]" 1
224 1 29 PRO HA 1 29 PRO QD 3.900 . 5.290 3.395 3.395 3.395 . 0 0 "[ ]" 1
225 1 29 PRO HA 1 30 GLN H 2.800 . 3.080 3.566 3.566 3.566 0.486 1 0 "[ ]" 1
226 1 30 GLN H 1 30 GLN HA 2.800 . 3.080 2.988 2.988 2.988 . 0 0 "[ ]" 1
227 1 30 GLN H 1 30 GLN HB2 3.900 . 4.290 3.222 3.222 3.222 . 0 0 "[ ]" 1
228 1 30 GLN H 1 30 GLN HB3 2.800 . 3.080 2.659 2.659 2.659 . 0 0 "[ ]" 1
229 1 30 GLN HA 1 31 LEU H 2.800 . 3.080 3.594 3.594 3.594 0.514 1 1 [+] 1
230 1 31 LEU H 1 31 LEU HA 2.800 . 3.080 2.355 2.355 2.355 . 0 0 "[ ]" 1
231 1 31 LEU H 1 31 LEU QB 2.800 . 4.080 2.840 2.840 2.840 . 0 0 "[ ]" 1
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