NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528998 |
2ldj   |
17669 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ldj
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 255
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 2.811
_Distance_constraint_stats_list.Viol_max 1.059
_Distance_constraint_stats_list.Viol_rms 0.0867
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.3514
_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 ASN 0.000 0.000 . 0 "[ ]"
1 2 LEU 0.389 0.244 1 0 "[ ]"
1 3 TYR 1.059 1.059 1 1 [+]
1 4 ILE 0.393 0.244 1 0 "[ ]"
1 5 GLN 0.015 0.015 1 0 "[ ]"
1 6 TRP 0.985 0.741 1 1 [+]
1 7 LEU 0.150 0.146 1 0 "[ ]"
1 8 LYS 0.015 0.015 1 0 "[ ]"
1 9 ASP 0.000 0.000 . 0 "[ ]"
1 10 . 1.059 1.059 1 1 [+]
1 11 GLY 0.269 0.269 1 0 "[ ]"
1 12 PRO 0.000 0.000 . 0 "[ ]"
1 13 SER 0.000 0.000 . 0 "[ ]"
1 14 SER 0.269 0.269 1 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 ARG 1.059 1.059 1 1 [+]
1 17 PRO 0.333 0.333 1 0 "[ ]"
1 18 PRO 0.337 0.333 1 0 "[ ]"
1 19 PRO 0.015 0.015 1 0 "[ ]"
1 20 SER 0.000 0.000 . 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 ASN HA 1 2 LEU H 0.505 . 6.000 2.352 2.352 2.352 . 0 0 "[ ]" 1
2 1 1 ASN HA 1 3 TYR H 0.808 . 6.000 2.997 2.997 2.997 . 0 0 "[ ]" 1
3 1 1 ASN HB2 1 2 LEU H 0.712 . 6.000 4.614 4.614 4.614 . 0 0 "[ ]" 1
4 1 1 ASN HB2 1 2 LEU QD 0.573 . 6.000 4.370 4.370 4.370 . 0 0 "[ ]" 1
5 1 1 ASN HB2 1 4 ILE H 0.639 . 6.000 4.919 4.919 4.919 . 0 0 "[ ]" 1
6 1 1 ASN HB2 1 4 ILE HB 0.544 . 6.000 4.675 4.675 4.675 . 0 0 "[ ]" 1
7 1 1 ASN HB3 1 2 LEU H 0.591 . 6.000 4.182 4.182 4.182 . 0 0 "[ ]" 1
8 1 1 ASN HB3 1 2 LEU HB3 0.666 . 6.000 5.395 5.395 5.395 . 0 0 "[ ]" 1
9 1 1 ASN HB3 1 3 TYR H 0.814 . 6.000 3.837 3.837 3.837 . 0 0 "[ ]" 1
10 1 1 ASN HB3 1 4 ILE H 0.790 . 6.000 3.238 3.238 3.238 . 0 0 "[ ]" 1
11 1 1 ASN HB3 1 4 ILE MD 0.714 . 6.000 3.465 3.465 3.465 . 0 0 "[ ]" 1
12 1 1 ASN HB3 1 6 TRP HD1 0.719 . 6.000 3.205 3.205 3.205 . 0 0 "[ ]" 1
13 1 1 ASN HB3 1 16 ARG QD 6.547 . 11.905 11.699 11.699 11.699 . 0 0 "[ ]" 1
14 1 1 ASN HD21 1 4 ILE MD 0.769 . 6.000 3.799 3.799 3.799 . 0 0 "[ ]" 1
15 1 1 ASN HD22 1 4 ILE MD 0.745 . 6.000 3.227 3.227 3.227 . 0 0 "[ ]" 1
16 1 1 ASN HD22 1 4 ILE HG12 0.876 . 6.000 4.120 4.120 4.120 . 0 0 "[ ]" 1
17 1 1 ASN HD22 1 4 ILE HG13 5.726 . 9.824 3.648 3.648 3.648 . 0 0 "[ ]" 1
18 1 2 LEU H 1 3 TYR H 0.607 . 6.000 2.365 2.365 2.365 . 0 0 "[ ]" 1
19 1 2 LEU H 1 3 TYR QB 0.817 . 6.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
20 1 2 LEU H 1 4 ILE MD 0.708 . 6.000 5.686 5.686 5.686 . 0 0 "[ ]" 1
21 1 2 LEU HA 1 5 GLN QG 0.590 . 6.000 3.108 3.108 3.108 . 0 0 "[ ]" 1
22 1 2 LEU HA 1 3 TYR H 0.645 . 6.000 3.203 3.203 3.203 . 0 0 "[ ]" 1
23 1 2 LEU HA 1 3 TYR QB 0.483 . 6.000 5.018 5.018 5.018 . 0 0 "[ ]" 1
24 1 2 LEU HA 1 4 ILE H 0.678 . 6.000 3.927 3.927 3.927 . 0 0 "[ ]" 1
25 1 2 LEU HA 1 4 ILE MD 0.662 . 6.000 5.910 5.910 5.910 . 0 0 "[ ]" 1
26 1 2 LEU HA 1 5 GLN H 0.665 . 6.000 4.035 4.035 4.035 . 0 0 "[ ]" 1
27 1 2 LEU HA 1 5 GLN QG 0.629 . 6.000 3.109 3.109 3.109 . 0 0 "[ ]" 1
28 1 2 LEU HA 1 19 PRO QD 0.614 . 6.000 3.069 3.069 3.069 . 0 0 "[ ]" 1
29 1 2 LEU HA 1 16 ARG H 0.622 . 6.000 2.157 2.157 2.157 . 0 0 "[ ]" 1
30 1 2 LEU HB2 1 3 TYR H 0.676 . 6.000 4.161 4.161 4.161 . 0 0 "[ ]" 1
31 1 2 LEU HB2 1 3 TYR QD 0.686 . 6.000 4.077 4.077 4.077 . 0 0 "[ ]" 1
32 1 2 LEU HB2 1 5 GLN H 0.787 . 6.000 4.577 4.577 4.577 . 0 0 "[ ]" 1
33 1 2 LEU HB3 1 3 TYR H 0.583 . 6.000 3.556 3.556 3.556 . 0 0 "[ ]" 1
34 1 2 LEU HB3 1 4 ILE H 0.719 . 6.000 5.154 5.154 5.154 . 0 0 "[ ]" 1
35 1 2 LEU HB3 1 6 TRP HB2 0.725 . 6.000 4.216 4.216 4.216 . 0 0 "[ ]" 1
36 1 2 LEU HB3 1 6 TRP HD1 0.630 . 6.000 3.516 3.516 3.516 . 0 0 "[ ]" 1
37 1 2 LEU HB3 1 6 TRP HE1 0.748 . 6.000 3.614 3.614 3.614 . 0 0 "[ ]" 1
38 1 2 LEU HB3 1 16 ARG H 0.590 . 6.000 5.374 5.374 5.374 . 0 0 "[ ]" 1
39 1 2 LEU HB3 1 16 ARG QD 0.661 . 6.000 1.926 1.926 1.926 . 0 0 "[ ]" 1
40 1 2 LEU HB3 1 16 ARG HE 0.642 . 6.000 4.648 4.648 4.648 . 0 0 "[ ]" 1
41 1 2 LEU QD 1 3 TYR H 0.784 . 6.000 2.586 2.586 2.586 . 0 0 "[ ]" 1
42 1 2 LEU QD 1 3 TYR QB 0.566 . 6.000 2.736 2.736 2.736 . 0 0 "[ ]" 1
43 1 2 LEU QD 1 3 TYR QD 0.555 . 6.000 2.019 2.019 2.019 . 0 0 "[ ]" 1
44 1 2 LEU QD 1 3 TYR QE 0.525 . 6.000 3.267 3.267 3.267 . 0 0 "[ ]" 1
45 1 2 LEU QD 1 5 GLN QE 0.655 . 6.000 5.181 5.181 5.181 . 0 0 "[ ]" 1
46 1 2 LEU QD 1 6 TRP HZ3 0.713 . 6.000 6.244 6.244 6.244 0.244 1 0 "[ ]" 1
47 1 2 LEU QD 1 7 LEU H 0.655 . 6.000 4.740 4.740 4.740 . 0 0 "[ ]" 1
48 1 2 LEU QD 1 7 LEU HA 0.605 . 6.000 6.146 6.146 6.146 0.146 1 0 "[ ]" 1
49 1 2 LEU QD 1 7 LEU HG 0.469 . 6.000 4.339 4.339 4.339 . 0 0 "[ ]" 1
50 1 2 LEU QD 1 8 LYS H 0.708 . 6.000 5.679 5.679 5.679 . 0 0 "[ ]" 1
51 1 2 LEU QD 1 19 PRO QB 0.464 . 6.000 3.983 3.983 3.983 . 0 0 "[ ]" 1
52 1 2 LEU QD 1 20 SER H 0.816 . 6.000 4.076 4.076 4.076 . 0 0 "[ ]" 1
53 1 2 LEU HG 1 3 TYR H 0.706 . 6.000 3.748 3.748 3.748 . 0 0 "[ ]" 1
54 1 2 LEU HG 1 3 TYR HA 0.558 . 6.000 4.364 4.364 4.364 . 0 0 "[ ]" 1
55 1 2 LEU HG 1 3 TYR QB 0.514 . 6.000 4.611 4.611 4.611 . 0 0 "[ ]" 1
56 1 2 LEU HG 1 18 PRO HA 0.583 . 6.000 4.409 4.409 4.409 . 0 0 "[ ]" 1
57 1 2 LEU HG 1 20 SER H 0.723 . 6.000 3.428 3.428 3.428 . 0 0 "[ ]" 1
58 1 3 TYR H 1 4 ILE H 0.561 . 6.000 2.096 2.096 2.096 . 0 0 "[ ]" 1
59 1 3 TYR H 1 4 ILE HB 0.769 . 6.000 4.436 4.436 4.436 . 0 0 "[ ]" 1
60 1 3 TYR H 1 4 ILE MD 0.822 . 6.000 4.260 4.260 4.260 . 0 0 "[ ]" 1
61 1 3 TYR H 1 5 GLN H 0.842 . 6.000 4.376 4.376 4.376 . 0 0 "[ ]" 1
62 1 3 TYR HA 1 6 TRP H 0.638 . 6.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
63 1 3 TYR HA 1 6 TRP HB2 0.530 . 6.000 2.966 2.966 2.966 . 0 0 "[ ]" 1
64 1 3 TYR HA 1 6 TRP HE3 0.690 . 6.000 3.587 3.587 3.587 . 0 0 "[ ]" 1
65 1 3 TYR HA 1 7 LEU H 0.754 . 6.000 4.360 4.360 4.360 . 0 0 "[ ]" 1
66 1 3 TYR HA 1 19 PRO QD 0.572 . 6.000 5.133 5.133 5.133 . 0 0 "[ ]" 1
67 1 3 TYR QB 1 4 ILE H 0.554 . 6.000 3.096 3.096 3.096 . 0 0 "[ ]" 1
68 1 3 TYR QB 1 6 TRP HH2 0.666 . 6.000 4.305 4.305 4.305 . 0 0 "[ ]" 1
69 1 3 TYR QB 1 6 TRP HZ3 0.635 . 6.000 4.336 4.336 4.336 . 0 0 "[ ]" 1
70 1 3 TYR QB 1 6 TRP HE1 0.760 . 6.000 2.770 2.770 2.770 . 0 0 "[ ]" 1
71 1 3 TYR QB 1 6 TRP HZ2 0.695 . 6.000 3.279 3.279 3.279 . 0 0 "[ ]" 1
72 1 3 TYR QB 1 13 SER H 0.728 . 6.000 4.531 4.531 4.531 . 0 0 "[ ]" 1
73 1 3 TYR QD 1 4 ILE H 0.714 . 6.000 4.783 4.783 4.783 . 0 0 "[ ]" 1
74 1 3 TYR QD 1 4 ILE HA 0.651 . 6.000 5.557 5.557 5.557 . 0 0 "[ ]" 1
75 1 3 TYR QD 1 4 ILE HG12 0.658 . 6.000 5.611 5.611 5.611 . 0 0 "[ ]" 1
76 1 3 TYR QD 1 6 TRP HB2 0.451 . 6.000 4.310 4.310 4.310 . 0 0 "[ ]" 1
77 1 3 TYR QD 1 16 ARG HE 0.684 . 6.000 4.090 4.090 4.090 . 0 0 "[ ]" 1
78 1 3 TYR QD 1 7 LEU HB2 0.669 . 6.000 5.267 5.267 5.267 . 0 0 "[ ]" 1
79 1 3 TYR QD 1 7 LEU QD 0.706 . 6.000 2.867 2.867 2.867 . 0 0 "[ ]" 1
80 1 3 TYR QD 1 7 LEU HG 0.678 . 6.000 3.455 3.455 3.455 . 0 0 "[ ]" 1
81 1 3 TYR QD 1 19 PRO QB 0.542 . 6.000 4.915 4.915 4.915 . 0 0 "[ ]" 1
82 1 3 TYR QD 1 19 PRO QD 0.572 . 6.000 4.026 4.026 4.026 . 0 0 "[ ]" 1
83 1 3 TYR QD 1 19 PRO QG 0.600 . 6.000 3.297 3.297 3.297 . 0 0 "[ ]" 1
84 1 3 TYR QE 1 6 TRP HE3 0.528 . 6.000 3.999 3.999 3.999 . 0 0 "[ ]" 1
85 1 3 TYR QE 1 6 TRP HZ3 0.590 . 6.000 3.024 3.024 3.024 . 0 0 "[ ]" 1
86 1 3 TYR QE 1 7 LEU HB2 0.626 . 6.000 4.115 4.115 4.115 . 0 0 "[ ]" 1
87 1 3 TYR QE 1 7 LEU QD 0.596 . 6.000 3.807 3.807 3.807 . 0 0 "[ ]" 1
88 1 3 TYR QE 1 7 LEU HG 0.667 . 6.000 5.027 5.027 5.027 . 0 0 "[ ]" 1
89 1 3 TYR QE 1 19 PRO QB 0.828 . 6.000 3.482 3.482 3.482 . 0 0 "[ ]" 1
90 1 3 TYR QE 1 10 . HB3 0.801 . 6.000 7.059 7.059 7.059 1.059 1 1 [+] 1
91 1 3 TYR QE 1 18 PRO HB2 0.603 . 6.000 5.411 5.411 5.411 . 0 0 "[ ]" 1
92 1 3 TYR QE 1 19 PRO QD 0.590 . 6.000 2.279 2.279 2.279 . 0 0 "[ ]" 1
93 1 4 ILE H 1 5 GLN H 0.574 . 6.000 2.825 2.825 2.825 . 0 0 "[ ]" 1
94 1 4 ILE H 1 12 PRO HA 0.745 . 6.000 5.101 5.101 5.101 . 0 0 "[ ]" 1
95 1 4 ILE HA 1 5 GLN H 0.664 . 6.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
96 1 4 ILE HA 1 7 LEU H 0.640 . 6.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
97 1 4 ILE HA 1 7 LEU HB2 0.629 . 6.000 2.952 2.952 2.952 . 0 0 "[ ]" 1
98 1 4 ILE HA 1 7 LEU HB3 0.544 . 6.000 4.611 4.611 4.611 . 0 0 "[ ]" 1
99 1 4 ILE HA 1 7 LEU HG 0.624 . 6.000 3.719 3.719 3.719 . 0 0 "[ ]" 1
100 1 4 ILE HA 1 8 LYS H 0.748 . 6.000 4.523 4.523 4.523 . 0 0 "[ ]" 1
101 1 4 ILE HB 1 5 GLN H 0.567 . 6.000 2.333 2.333 2.333 . 0 0 "[ ]" 1
102 1 4 ILE HB 1 8 LYS QE 0.670 . 6.000 4.402 4.402 4.402 . 0 0 "[ ]" 1
103 1 4 ILE MD 1 5 GLN H 0.667 . 6.000 4.561 4.561 4.561 . 0 0 "[ ]" 1
104 1 4 ILE MD 1 5 GLN HA 0.589 . 6.000 5.797 5.797 5.797 . 0 0 "[ ]" 1
105 1 4 ILE MD 1 5 GLN QG 0.646 . 6.000 5.615 5.615 5.615 . 0 0 "[ ]" 1
106 1 4 ILE MD 1 6 TRP H 0.803 . 6.000 5.044 5.044 5.044 . 0 0 "[ ]" 1
107 1 4 ILE MD 1 7 LEU HB2 0.501 . 6.000 4.024 4.024 4.024 . 0 0 "[ ]" 1
108 1 4 ILE MD 1 7 LEU HB3 0.483 . 6.000 5.143 5.143 5.143 . 0 0 "[ ]" 1
109 1 4 ILE HG12 1 5 GLN H 0.781 . 6.000 4.091 4.091 4.091 . 0 0 "[ ]" 1
110 1 4 ILE HG12 1 5 GLN QG 7.311 . 13.993 5.141 5.141 5.141 . 0 0 "[ ]" 1
111 1 4 ILE HG12 1 7 LEU HB2 0.542 . 6.000 6.004 6.004 6.004 0.004 1 0 "[ ]" 1
112 1 4 ILE HG13 1 5 GLN QG 0.628 . 6.000 5.854 5.854 5.854 . 0 0 "[ ]" 1
113 1 5 GLN H 1 6 TRP H 0.574 . 6.000 2.580 2.580 2.580 . 0 0 "[ ]" 1
114 1 5 GLN H 1 7 LEU H 5.602 . 9.524 4.160 4.160 4.160 . 0 0 "[ ]" 1
115 1 5 GLN HA 1 6 TRP H 0.661 . 6.000 3.268 3.268 3.268 . 0 0 "[ ]" 1
116 1 5 GLN HA 1 7 LEU H 0.721 . 6.000 4.021 4.021 4.021 . 0 0 "[ ]" 1
117 1 5 GLN HA 1 8 LYS H 0.526 . 6.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
118 1 5 GLN HA 1 8 LYS QD 0.578 . 6.000 2.549 2.549 2.549 . 0 0 "[ ]" 1
119 1 5 GLN HA 1 8 LYS HG2 0.578 . 6.000 1.933 1.933 1.933 . 0 0 "[ ]" 1
120 1 5 GLN HA 1 8 LYS HG3 0.587 . 6.000 3.029 3.029 3.029 . 0 0 "[ ]" 1
121 1 5 GLN QB 1 6 TRP H 0.596 . 6.000 3.819 3.819 3.819 . 0 0 "[ ]" 1
122 1 5 GLN QB 1 6 TRP HA 0.573 . 6.000 4.474 4.474 4.474 . 0 0 "[ ]" 1
123 1 5 GLN QE 1 7 LEU H 0.621 . 6.000 3.439 3.439 3.439 . 0 0 "[ ]" 1
124 1 5 GLN QE 1 8 LYS QB 0.542 . 6.000 4.623 4.623 4.623 . 0 0 "[ ]" 1
125 1 5 GLN QE 1 7 LEU QD 0.552 . 6.000 2.477 2.477 2.477 . 0 0 "[ ]" 1
126 1 5 GLN QE 1 8 LYS QD 0.513 . 6.000 2.134 2.134 2.134 . 0 0 "[ ]" 1
127 1 5 GLN QE 1 8 LYS QE 0.560 . 6.000 6.015 6.015 6.015 0.015 1 0 "[ ]" 1
128 1 5 GLN QG 1 6 TRP H 0.751 . 6.000 3.025 3.025 3.025 . 0 0 "[ ]" 1
129 1 5 GLN QG 1 6 TRP HD1 0.719 . 6.000 5.086 5.086 5.086 . 0 0 "[ ]" 1
130 1 5 GLN QG 1 6 TRP HZ3 0.792 . 6.000 5.218 5.218 5.218 . 0 0 "[ ]" 1
131 1 5 GLN QG 1 8 LYS QE 0.516 . 6.000 2.087 2.087 2.087 . 0 0 "[ ]" 1
132 1 6 TRP H 1 6 TRP HE3 0.730 . 6.000 4.230 4.230 4.230 . 0 0 "[ ]" 1
133 1 6 TRP H 1 7 LEU H 0.581 . 6.000 2.071 2.071 2.071 . 0 0 "[ ]" 1
134 1 6 TRP HA 1 6 TRP HZ3 0.642 . 6.000 6.741 6.741 6.741 0.741 1 1 [+] 1
135 1 6 TRP HA 1 7 LEU H 0.692 . 6.000 3.445 3.445 3.445 . 0 0 "[ ]" 1
136 1 6 TRP HA 1 9 ASP QB 0.532 . 6.000 3.078 3.078 3.078 . 0 0 "[ ]" 1
137 1 6 TRP HB2 1 7 LEU H 0.564 . 6.000 4.147 4.147 4.147 . 0 0 "[ ]" 1
138 1 6 TRP HB2 1 16 ARG QG 0.777 . 6.000 3.928 3.928 3.928 . 0 0 "[ ]" 1
139 1 6 TRP HB2 1 19 PRO QD 0.612 . 6.000 4.931 4.931 4.931 . 0 0 "[ ]" 1
140 1 6 TRP HB3 1 7 LEU H 0.649 . 6.000 3.029 3.029 3.029 . 0 0 "[ ]" 1
141 1 6 TRP HB3 1 7 LEU HA 6.529 . 11.857 4.524 4.524 4.524 . 0 0 "[ ]" 1
142 1 6 TRP HB3 1 7 LEU QD 0.570 . 6.000 4.130 4.130 4.130 . 0 0 "[ ]" 1
143 1 6 TRP HD1 1 8 LYS QE 0.753 . 6.000 3.965 3.965 3.965 . 0 0 "[ ]" 1
144 1 6 TRP HD1 1 16 ARG QB 0.562 . 6.000 4.236 4.236 4.236 . 0 0 "[ ]" 1
145 1 6 TRP HD1 1 16 ARG QD 0.687 . 6.000 3.206 3.206 3.206 . 0 0 "[ ]" 1
146 1 6 TRP HD1 1 16 ARG QG 0.613 . 6.000 2.209 2.209 2.209 . 0 0 "[ ]" 1
147 1 6 TRP HD1 1 16 ARG QG 0.708 . 6.000 2.209 2.209 2.209 . 0 0 "[ ]" 1
148 1 6 TRP HE1 1 12 PRO QD 0.738 . 6.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
149 1 6 TRP HE1 1 16 ARG H 0.751 . 6.000 2.260 2.260 2.260 . 0 0 "[ ]" 1
150 1 6 TRP HE1 1 16 ARG QG 0.658 . 6.000 1.968 1.968 1.968 . 0 0 "[ ]" 1
151 1 6 TRP HE1 1 17 PRO HA 0.817 . 6.000 5.008 5.008 5.008 . 0 0 "[ ]" 1
152 1 6 TRP HE1 1 18 PRO HA 0.706 . 6.000 4.218 4.218 4.218 . 0 0 "[ ]" 1
153 1 6 TRP HE1 1 18 PRO QG 0.660 . 6.000 5.694 5.694 5.694 . 0 0 "[ ]" 1
154 1 6 TRP HE3 1 7 LEU HA 0.526 . 6.000 3.239 3.239 3.239 . 0 0 "[ ]" 1
155 1 6 TRP HH2 1 7 LEU QD 0.709 . 6.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
156 1 6 TRP HH2 1 12 PRO HA 0.687 . 6.000 4.849 4.849 4.849 . 0 0 "[ ]" 1
157 1 6 TRP HH2 1 12 PRO QD 0.696 . 6.000 2.190 2.190 2.190 . 0 0 "[ ]" 1
158 1 6 TRP HH2 1 12 PRO QD 0.535 . 6.000 2.182 2.182 2.182 . 0 0 "[ ]" 1
159 1 6 TRP HH2 1 12 PRO HG3 0.584 . 6.000 3.366 3.366 3.366 . 0 0 "[ ]" 1
160 1 6 TRP HZ2 1 12 PRO HA 0.554 . 6.000 2.882 2.882 2.882 . 0 0 "[ ]" 1
161 1 6 TRP HZ2 1 12 PRO HB2 0.662 . 6.000 4.015 4.015 4.015 . 0 0 "[ ]" 1
162 1 6 TRP HZ2 1 12 PRO QD 0.811 . 6.000 2.822 2.822 2.822 . 0 0 "[ ]" 1
163 1 6 TRP HZ2 1 12 PRO QD 0.530 . 6.000 2.579 2.579 2.579 . 0 0 "[ ]" 1
164 1 6 TRP HZ2 1 12 PRO HG3 0.663 . 6.000 3.650 3.650 3.650 . 0 0 "[ ]" 1
165 1 6 TRP HZ2 1 17 PRO HA 0.704 . 6.000 4.285 4.285 4.285 . 0 0 "[ ]" 1
166 1 6 TRP HZ2 1 18 PRO QG 0.637 . 6.000 3.384 3.384 3.384 . 0 0 "[ ]" 1
167 1 6 TRP HZ3 1 7 LEU QD 0.526 . 6.000 2.058 2.058 2.058 . 0 0 "[ ]" 1
168 1 6 TRP HZ3 1 7 LEU HG 0.690 . 6.000 3.482 3.482 3.482 . 0 0 "[ ]" 1
169 1 6 TRP HZ3 1 8 LYS QE 0.602 . 6.000 5.049 5.049 5.049 . 0 0 "[ ]" 1
170 1 6 TRP HZ3 1 12 PRO QD 0.723 . 6.000 3.746 3.746 3.746 . 0 0 "[ ]" 1
171 1 6 TRP HZ3 1 12 PRO QD 0.664 . 6.000 3.722 3.722 3.722 . 0 0 "[ ]" 1
172 1 7 LEU H 1 9 ASP H 0.972 . 6.000 3.804 3.804 3.804 . 0 0 "[ ]" 1
173 1 7 LEU HA 1 8 LYS H 0.674 . 6.000 3.471 3.471 3.471 . 0 0 "[ ]" 1
174 1 7 LEU HA 1 9 ASP H 0.818 . 6.000 3.829 3.829 3.829 . 0 0 "[ ]" 1
175 1 7 LEU HA 1 10 . H 0.648 . 6.000 3.777 3.777 3.777 . 0 0 "[ ]" 1
176 1 7 LEU HA 1 11 GLY H 0.549 . 6.000 2.803 2.803 2.803 . 0 0 "[ ]" 1
177 1 7 LEU HA 1 11 GLY HA3 0.577 . 6.000 3.712 3.712 3.712 . 0 0 "[ ]" 1
178 1 7 LEU HB2 1 8 LYS H 0.635 . 6.000 2.951 2.951 2.951 . 0 0 "[ ]" 1
179 1 7 LEU HB2 1 8 LYS QE 0.594 . 6.000 3.772 3.772 3.772 . 0 0 "[ ]" 1
180 1 7 LEU HB3 1 8 LYS H 0.452 . 6.000 3.756 3.756 3.756 . 0 0 "[ ]" 1
181 1 7 LEU HB3 1 9 ASP H 0.546 . 6.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
182 1 7 LEU HB3 1 8 LYS QD 7.156 . 13.556 7.129 7.129 7.129 . 0 0 "[ ]" 1
183 1 7 LEU QD 1 8 LYS H 0.817 . 6.000 4.248 4.248 4.248 . 0 0 "[ ]" 1
184 1 7 LEU QD 1 11 GLY H 0.751 . 6.000 3.957 3.957 3.957 . 0 0 "[ ]" 1
185 1 7 LEU QD 1 12 PRO QD 0.631 . 6.000 3.987 3.987 3.987 . 0 0 "[ ]" 1
186 1 7 LEU QD 1 12 PRO QD 0.704 . 6.000 3.967 3.967 3.967 . 0 0 "[ ]" 1
187 1 8 LYS H 1 9 ASP H 0.569 . 6.000 2.424 2.424 2.424 . 0 0 "[ ]" 1
188 1 8 LYS HA 1 9 ASP H 0.618 . 6.000 3.378 3.378 3.378 . 0 0 "[ ]" 1
189 1 8 LYS HA 1 10 . H 0.652 . 6.000 3.726 3.726 3.726 . 0 0 "[ ]" 1
190 1 8 LYS QB 1 9 ASP HA 0.694 . 6.000 4.399 4.399 4.399 . 0 0 "[ ]" 1
191 1 9 ASP H 1 10 . H 0.566 . 6.000 2.337 2.337 2.337 . 0 0 "[ ]" 1
192 1 9 ASP H 1 10 . HA 0.665 . 6.000 4.973 4.973 4.973 . 0 0 "[ ]" 1
193 1 9 ASP H 1 11 GLY H 0.772 . 6.000 3.235 3.235 3.235 . 0 0 "[ ]" 1
194 1 9 ASP HA 1 10 . H 0.647 . 6.000 3.306 3.306 3.306 . 0 0 "[ ]" 1
195 1 9 ASP HA 1 10 . HG3 0.670 . 6.000 5.889 5.889 5.889 . 0 0 "[ ]" 1
196 1 9 ASP QB 1 11 GLY H 5.582 . 6.000 3.663 3.663 3.663 . 0 0 "[ ]" 1
197 1 9 ASP QB 1 12 PRO QD 0.574 . 6.000 5.057 5.057 5.057 . 0 0 "[ ]" 1
198 1 9 ASP QB 1 14 SER QB 0.586 . 6.000 5.237 5.237 5.237 . 0 0 "[ ]" 1
199 1 10 . H 1 10 . HA 0.569 . 6.000 2.943 2.943 2.943 . 0 0 "[ ]" 1
200 1 10 . H 1 10 . HB3 0.533 . 6.000 2.403 2.403 2.403 . 0 0 "[ ]" 1
201 1 10 . H 1 10 . HG2 0.407 . 6.000 4.310 4.310 4.310 . 0 0 "[ ]" 1
202 1 10 . H 1 10 . HG3 0.617 . 6.000 4.260 4.260 4.260 . 0 0 "[ ]" 1
203 1 10 . H 1 11 GLY H 0.501 . 6.000 1.994 1.994 1.994 . 0 0 "[ ]" 1
204 1 10 . HA 1 10 . HB2 0.387 . 6.000 2.597 2.597 2.597 . 0 0 "[ ]" 1
205 1 10 . HA 1 10 . HB3 0.542 . 6.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
206 1 10 . HA 1 10 . HG3 0.560 . 6.000 3.661 3.661 3.661 . 0 0 "[ ]" 1
207 1 10 . HA 1 11 GLY H 0.648 . 6.000 3.438 3.438 3.438 . 0 0 "[ ]" 1
208 1 10 . HA 1 14 SER QB 0.593 . 6.000 3.667 3.667 3.667 . 0 0 "[ ]" 1
209 1 10 . HB2 1 10 . HB3 0.376 . 6.000 1.757 1.757 1.757 . 0 0 "[ ]" 1
210 1 10 . HB2 1 10 . HE21 0.735 . 6.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
211 1 10 . HB3 1 11 GLY H 0.697 . 6.000 3.176 3.176 3.176 . 0 0 "[ ]" 1
212 1 10 . HB3 1 14 SER QB 0.577 . 6.000 5.858 5.858 5.858 . 0 0 "[ ]" 1
213 1 10 . HE21 1 10 . HE22 0.433 . 6.000 1.728 1.728 1.728 . 0 0 "[ ]" 1
214 1 10 . HE21 1 10 . HG3 0.630 . 6.000 2.282 2.282 2.282 . 0 0 "[ ]" 1
215 1 10 . HE22 1 10 . HG3 0.801 . 6.000 3.499 3.499 3.499 . 0 0 "[ ]" 1
216 1 10 . HG2 1 10 . HG3 6.986 . 13.087 1.762 1.762 1.762 . 0 0 "[ ]" 1
217 1 10 . HG2 1 11 GLY H 0.730 . 6.000 5.285 5.285 5.285 . 0 0 "[ ]" 1
218 1 11 GLY H 1 12 PRO QD 0.751 . 6.000 4.318 4.318 4.318 . 0 0 "[ ]" 1
219 1 11 GLY H 1 14 SER QB 0.699 . 6.000 6.269 6.269 6.269 0.269 1 0 "[ ]" 1
220 1 11 GLY HA2 1 12 PRO QD 0.487 . 6.000 3.041 3.041 3.041 . 0 0 "[ ]" 1
221 1 11 GLY HA2 1 12 PRO QD 0.484 . 6.000 2.965 2.965 2.965 . 0 0 "[ ]" 1
222 1 11 GLY HA3 1 12 PRO QD 0.600 . 6.000 2.029 2.029 2.029 . 0 0 "[ ]" 1
223 1 11 GLY HA3 1 12 PRO QD 0.601 . 6.000 2.028 2.028 2.028 . 0 0 "[ ]" 1
224 1 12 PRO HA 1 13 SER H 0.659 . 6.000 3.426 3.426 3.426 . 0 0 "[ ]" 1
225 1 12 PRO HB2 1 13 SER H 0.748 . 6.000 3.718 3.718 3.718 . 0 0 "[ ]" 1
226 1 12 PRO HB3 1 13 SER H 0.647 . 6.000 4.277 4.277 4.277 . 0 0 "[ ]" 1
227 1 12 PRO QD 1 13 SER H 0.624 . 6.000 2.300 2.300 2.300 . 0 0 "[ ]" 1
228 1 12 PRO QD 1 13 SER H 0.722 . 6.000 2.298 2.298 2.298 . 0 0 "[ ]" 1
229 1 12 PRO QD 1 16 ARG H 0.745 . 6.000 4.993 4.993 4.993 . 0 0 "[ ]" 1
230 1 12 PRO QD 1 15 GLY H 0.486 . 6.000 5.284 5.284 5.284 . 0 0 "[ ]" 1
231 1 12 PRO QD 1 15 GLY QA 0.371 . 6.000 5.387 5.387 5.387 . 0 0 "[ ]" 1
232 1 12 PRO QD 1 16 ARG H 0.614 . 6.000 5.156 5.156 5.156 . 0 0 "[ ]" 1
233 1 12 PRO HG2 1 13 SER H 0.684 . 6.000 2.780 2.780 2.780 . 0 0 "[ ]" 1
234 1 12 PRO HG3 1 18 PRO QD 0.492 . 6.000 3.227 3.227 3.227 . 0 0 "[ ]" 1
235 1 12 PRO HG3 1 18 PRO QG 0.521 . 6.000 3.283 3.283 3.283 . 0 0 "[ ]" 1
236 1 13 SER H 1 14 SER H 0.554 . 6.000 3.007 3.007 3.007 . 0 0 "[ ]" 1
237 1 13 SER HA 1 14 SER H 0.656 . 6.000 3.557 3.557 3.557 . 0 0 "[ ]" 1
238 1 13 SER HA 1 14 SER HA 0.455 . 6.000 4.539 4.539 4.539 . 0 0 "[ ]" 1
239 1 13 SER HA 1 15 GLY H 0.723 . 6.000 4.201 4.201 4.201 . 0 0 "[ ]" 1
240 1 13 SER HB2 1 14 SER H 0.820 . 6.000 1.919 1.919 1.919 . 0 0 "[ ]" 1
241 1 13 SER HB3 1 14 SER H 0.679 . 6.000 3.170 3.170 3.170 . 0 0 "[ ]" 1
242 1 14 SER H 1 15 GLY H 0.578 . 6.000 2.749 2.749 2.749 . 0 0 "[ ]" 1
243 1 14 SER HA 1 15 GLY H 0.670 . 6.000 2.902 2.902 2.902 . 0 0 "[ ]" 1
244 1 15 GLY H 1 16 ARG H 0.558 . 6.000 3.288 3.288 3.288 . 0 0 "[ ]" 1
245 1 16 ARG QD 1 19 PRO QG 0.508 . 6.000 1.926 1.926 1.926 . 0 0 "[ ]" 1
246 1 16 ARG QG 1 18 PRO QD 0.442 . 6.000 2.857 2.857 2.857 . 0 0 "[ ]" 1
247 1 16 ARG QG 1 17 PRO QD 0.501 . 6.000 3.504 3.504 3.504 . 0 0 "[ ]" 1
248 1 17 PRO HB2 1 18 PRO QD 0.554 . 6.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
249 1 17 PRO QD 1 18 PRO QG 0.649 . 6.000 6.333 6.333 6.333 0.333 1 0 "[ ]" 1
250 1 17 PRO QD 1 19 PRO QG 0.529 . 6.000 5.522 5.522 5.522 . 0 0 "[ ]" 1
251 1 17 PRO HG2 1 18 PRO QG 7.126 . 13.474 6.983 6.983 6.983 . 0 0 "[ ]" 1
252 1 18 PRO HA 1 19 PRO QD 0.479 . 6.000 2.089 2.089 2.089 . 0 0 "[ ]" 1
253 1 18 PRO HB2 1 19 PRO QD 0.649 . 6.000 4.347 4.347 4.347 . 0 0 "[ ]" 1
254 1 18 PRO HB3 1 19 PRO QD 0.681 . 6.000 3.855 3.855 3.855 . 0 0 "[ ]" 1
255 1 19 PRO HA 1 20 SER H 0.482 . 6.000 2.753 2.753 2.753 . 0 0 "[ ]" 1
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