NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452626 |
2vy5   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2vy5
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 275
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 6.327
_Distance_constraint_stats_list.Viol_max 3.242
_Distance_constraint_stats_list.Viol_rms 0.2604
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0230
_Distance_constraint_stats_list.Viol_average_violations_only 0.7030
_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 GLU 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.019 0.019 1 0 "[ ]"
1 6 VAL 0.175 0.139 1 0 "[ ]"
1 7 ILE 0.000 0.000 . 0 "[ ]"
1 8 CYS 0.023 0.016 1 0 "[ ]"
1 9 PRO 0.000 0.000 . 0 "[ ]"
1 10 TYR 6.098 3.242 1 1 [+]
1 11 ASP 0.000 0.000 . 0 "[ ]"
1 12 SER 6.098 3.242 1 1 [+]
1 13 ASN 0.012 0.012 1 0 "[ ]"
1 14 HIS 0.012 0.012 1 0 "[ ]"
1 15 HIS 0.035 0.019 1 0 "[ ]"
1 16 MET 0.007 0.007 1 0 "[ ]"
1 17 PRO 0.027 0.027 1 0 "[ ]"
1 18 LYS 0.009 0.009 1 0 "[ ]"
1 19 SER 0.000 0.000 . 0 "[ ]"
1 20 SER 0.000 0.000 . 0 "[ ]"
1 21 LEU 0.139 0.139 1 0 "[ ]"
1 22 ALA 0.000 0.000 . 0 "[ ]"
1 23 LYS 0.000 0.000 . 0 "[ ]"
1 24 HIS 0.000 0.000 . 0 "[ ]"
1 25 MET 0.000 0.000 . 0 "[ ]"
1 26 ALA 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 CYS 0.000 0.000 . 0 "[ ]"
1 29 ARG 0.000 0.000 . 0 "[ ]"
1 30 LEU 0.000 0.000 . 0 "[ ]"
1 31 ARG 0.000 0.000 . 0 "[ ]"
1 32 LYS 0.000 0.000 . 0 "[ ]"
1 36 THR 0.000 0.000 . 0 "[ ]"
1 37 LYS 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 4 GLU H 1 18 LYS QB 5.000 . 6.000 4.806 4.806 4.806 . 0 0 "[ ]" 1
2 1 4 GLU HA 1 5 VAL H 3.000 . 3.600 2.142 2.142 2.142 . 0 0 "[ ]" 1
3 1 4 GLU HA 1 18 LYS H 5.000 . 6.000 5.137 5.137 5.137 . 0 0 "[ ]" 1
4 1 4 GLU QG 1 5 VAL H 5.000 . 6.000 3.797 3.797 3.797 . 0 0 "[ ]" 1
5 1 4 GLU QG 1 18 LYS QB 5.000 . 6.000 4.764 4.764 4.764 . 0 0 "[ ]" 1
6 1 5 VAL H 1 5 VAL HB 4.000 . 4.700 3.005 3.005 3.005 . 0 0 "[ ]" 1
7 1 5 VAL H 1 5 VAL QG 4.000 . 4.700 1.918 1.918 1.918 . 0 0 "[ ]" 1
8 1 5 VAL H 1 6 VAL H 5.000 . 6.000 4.541 4.541 4.541 . 0 0 "[ ]" 1
9 1 5 VAL H 1 17 PRO HA 5.000 . 6.000 4.711 4.711 4.711 . 0 0 "[ ]" 1
10 1 5 VAL H 1 18 LYS H 5.000 . 6.000 5.035 5.035 5.035 . 0 0 "[ ]" 1
11 1 5 VAL H 1 18 LYS QB 5.000 . 6.000 5.366 5.366 5.366 . 0 0 "[ ]" 1
12 1 5 VAL HA 1 6 VAL H 3.000 . 3.600 2.181 2.181 2.181 . 0 0 "[ ]" 1
13 1 5 VAL HA 1 16 MET H 4.000 . 4.700 4.166 4.166 4.166 . 0 0 "[ ]" 1
14 1 5 VAL HA 1 18 LYS H 4.000 . 4.700 3.547 3.547 3.547 . 0 0 "[ ]" 1
15 1 5 VAL HB 1 6 VAL H 4.000 . 4.700 3.631 3.631 3.631 . 0 0 "[ ]" 1
16 1 5 VAL HB 1 15 HIS HA 4.000 . 4.700 4.719 4.719 4.719 0.019 1 0 "[ ]" 1
17 1 5 VAL QG 1 15 HIS HA 5.000 . 6.000 2.771 2.771 2.771 . 0 0 "[ ]" 1
18 1 5 VAL QG 1 15 HIS QB 5.000 . 6.000 1.808 1.808 1.808 . 0 0 "[ ]" 1
19 1 5 VAL QG 1 15 HIS HD1 5.000 . 6.000 3.287 3.287 3.287 . 0 0 "[ ]" 1
20 1 5 VAL QG 1 16 MET H 4.000 . 4.700 2.667 2.667 2.667 . 0 0 "[ ]" 1
21 1 6 VAL H 1 6 VAL HB 4.000 . 4.700 3.140 3.140 3.140 . 0 0 "[ ]" 1
22 1 6 VAL H 1 7 ILE H 5.000 . 6.000 4.467 4.467 4.467 . 0 0 "[ ]" 1
23 1 6 VAL H 1 15 HIS HA 5.000 . 6.000 3.956 3.956 3.956 . 0 0 "[ ]" 1
24 1 6 VAL H 1 16 MET H 4.000 . 4.700 2.760 2.760 2.760 . 0 0 "[ ]" 1
25 1 6 VAL H 1 16 MET HA 5.000 . 6.000 4.315 4.315 4.315 . 0 0 "[ ]" 1
26 1 6 VAL H 1 17 PRO HA 3.000 . 3.600 3.627 3.627 3.627 0.027 1 0 "[ ]" 1
27 1 6 VAL H 1 18 LYS H 5.000 . 6.000 3.870 3.870 3.870 . 0 0 "[ ]" 1
28 1 6 VAL H 1 18 LYS HA 5.000 . 6.000 4.307 4.307 4.307 . 0 0 "[ ]" 1
29 1 6 VAL H 1 21 LEU QD 5.000 . 6.000 4.251 4.251 4.251 . 0 0 "[ ]" 1
30 1 6 VAL HA 1 7 ILE H 3.000 . 3.600 2.363 2.363 2.363 . 0 0 "[ ]" 1
31 1 6 VAL HA 1 16 MET H 5.000 . 6.000 4.811 4.811 4.811 . 0 0 "[ ]" 1
32 1 6 VAL HB 1 7 ILE H 4.000 . 4.700 3.816 3.816 3.816 . 0 0 "[ ]" 1
33 1 6 VAL HB 1 21 LEU QD 5.000 . 6.000 3.833 3.833 3.833 . 0 0 "[ ]" 1
34 1 6 VAL QG 1 7 ILE H 3.000 . 3.600 1.857 1.857 1.857 . 0 0 "[ ]" 1
35 1 6 VAL QG 1 7 ILE HB 5.000 . 6.000 3.613 3.613 3.613 . 0 0 "[ ]" 1
36 1 6 VAL QG 1 16 MET H 5.000 . 6.000 3.127 3.127 3.127 . 0 0 "[ ]" 1
37 1 6 VAL QG 1 16 MET QB 5.000 . 6.000 3.989 3.989 3.989 . 0 0 "[ ]" 1
38 1 6 VAL QG 1 18 LYS H 5.000 . 6.000 2.892 2.892 2.892 . 0 0 "[ ]" 1
39 1 6 VAL QG 1 18 LYS HA 5.000 . 6.000 1.791 1.791 1.791 0.009 1 0 "[ ]" 1
40 1 6 VAL QG 1 21 LEU H 5.000 . 6.000 4.254 4.254 4.254 . 0 0 "[ ]" 1
41 1 6 VAL QG 1 21 LEU QB 5.000 . 6.000 3.931 3.931 3.931 . 0 0 "[ ]" 1
42 1 6 VAL QG 1 21 LEU QD 5.000 . 6.000 1.661 1.661 1.661 0.139 1 0 "[ ]" 1
43 1 7 ILE H 1 7 ILE HB 4.000 . 4.700 2.362 2.362 2.362 . 0 0 "[ ]" 1
44 1 7 ILE H 1 7 ILE MD 4.000 . 4.700 3.614 3.614 3.614 . 0 0 "[ ]" 1
45 1 7 ILE H 1 7 ILE QG 4.000 . 4.700 3.385 3.385 3.385 . 0 0 "[ ]" 1
46 1 7 ILE H 1 7 ILE QG 4.000 . 4.700 3.098 3.098 3.098 . 0 0 "[ ]" 1
47 1 7 ILE H 1 8 CYS H 4.000 . 4.700 4.495 4.495 4.495 . 0 0 "[ ]" 1
48 1 7 ILE H 1 21 LEU QD 5.000 . 6.000 4.472 4.472 4.472 . 0 0 "[ ]" 1
49 1 7 ILE HA 1 8 CYS H 3.000 . 3.600 2.216 2.216 2.216 . 0 0 "[ ]" 1
50 1 7 ILE HA 1 15 HIS HA 4.000 . 4.700 3.177 3.177 3.177 . 0 0 "[ ]" 1
51 1 7 ILE HA 1 15 HIS HD1 5.000 . 6.000 3.644 3.644 3.644 . 0 0 "[ ]" 1
52 1 7 ILE HA 1 16 MET H 4.000 . 4.700 3.910 3.910 3.910 . 0 0 "[ ]" 1
53 1 7 ILE HB 1 8 CYS H 4.000 . 4.700 4.228 4.228 4.228 . 0 0 "[ ]" 1
54 1 7 ILE MD 1 8 CYS H 5.000 . 6.000 4.953 4.953 4.953 . 0 0 "[ ]" 1
55 1 7 ILE MD 1 15 HIS HD1 5.000 . 6.000 2.621 2.621 2.621 . 0 0 "[ ]" 1
56 1 7 ILE MD 1 15 HIS HE1 5.000 . 6.000 3.896 3.896 3.896 . 0 0 "[ ]" 1
57 1 7 ILE QG 1 8 CYS H 5.000 . 6.000 2.208 2.208 2.208 . 0 0 "[ ]" 1
58 1 7 ILE QG 1 15 HIS HD1 5.000 . 6.000 1.992 1.992 1.992 . 0 0 "[ ]" 1
59 1 7 ILE QG 1 15 HIS HE1 5.000 . 6.000 4.310 4.310 4.310 . 0 0 "[ ]" 1
60 1 7 ILE QG 1 8 CYS H 5.000 . 6.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
61 1 7 ILE QG 1 12 SER H 5.000 . 6.000 5.083 5.083 5.083 . 0 0 "[ ]" 1
62 1 7 ILE QG 1 13 ASN H 5.000 . 6.000 5.366 5.366 5.366 . 0 0 "[ ]" 1
63 1 7 ILE QG 1 14 HIS H 5.000 . 6.000 3.144 3.144 3.144 . 0 0 "[ ]" 1
64 1 7 ILE QG 1 15 HIS QB 5.000 . 6.000 4.231 4.231 4.231 . 0 0 "[ ]" 1
65 1 7 ILE QG 1 15 HIS HD1 5.000 . 6.000 1.994 1.994 1.994 . 0 0 "[ ]" 1
66 1 7 ILE QG 1 15 HIS HE1 5.000 . 6.000 4.399 4.399 4.399 . 0 0 "[ ]" 1
67 1 8 CYS H 1 9 PRO QD 5.000 . 6.000 4.389 4.389 4.389 . 0 0 "[ ]" 1
68 1 8 CYS H 1 14 HIS QB 4.000 . 4.700 2.691 2.691 2.691 . 0 0 "[ ]" 1
69 1 8 CYS H 1 15 HIS HA 4.000 . 4.700 4.716 4.716 4.716 0.016 1 0 "[ ]" 1
70 1 8 CYS H 1 15 HIS HD1 5.000 . 6.000 5.587 5.587 5.587 . 0 0 "[ ]" 1
71 1 8 CYS H 1 16 MET H 5.000 . 6.000 5.118 5.118 5.118 . 0 0 "[ ]" 1
72 1 8 CYS H 1 16 MET ME 4.000 . 4.700 2.410 2.410 2.410 . 0 0 "[ ]" 1
73 1 8 CYS H 1 21 LEU QD 5.000 . 6.000 4.059 4.059 4.059 . 0 0 "[ ]" 1
74 1 8 CYS HA 1 10 TYR H 5.000 . 6.000 4.268 4.268 4.268 . 0 0 "[ ]" 1
75 1 8 CYS HA 1 21 LEU QD 4.000 . 4.700 2.622 2.622 2.622 . 0 0 "[ ]" 1
76 1 8 CYS QB 1 10 TYR H 5.000 . 6.000 3.308 3.308 3.308 . 0 0 "[ ]" 1
77 1 8 CYS QB 1 11 ASP H 5.000 . 6.000 3.854 3.854 3.854 . 0 0 "[ ]" 1
78 1 8 CYS QB 1 14 HIS H 5.000 . 6.000 5.486 5.486 5.486 . 0 0 "[ ]" 1
79 1 8 CYS QB 1 14 HIS QB 4.000 . 4.700 3.230 3.230 3.230 . 0 0 "[ ]" 1
80 1 8 CYS QB 1 16 MET ME 4.000 . 4.700 1.793 1.793 1.793 0.007 1 0 "[ ]" 1
81 1 8 CYS QB 1 21 LEU QD 4.000 . 4.700 2.328 2.328 2.328 . 0 0 "[ ]" 1
82 1 8 CYS QB 1 24 HIS HE1 5.000 . 6.000 2.272 2.272 2.272 . 0 0 "[ ]" 1
83 1 9 PRO QD 1 10 TYR H 5.000 . 6.000 3.646 3.646 3.646 . 0 0 "[ ]" 1
84 1 9 PRO QD 1 10 TYR QD 5.000 . 6.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
85 1 9 PRO QD 1 10 TYR QE 5.000 . 6.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
86 1 9 PRO QD 1 21 LEU QD 5.000 . 6.000 2.678 2.678 2.678 . 0 0 "[ ]" 1
87 1 9 PRO QG 1 10 TYR H 4.000 . 4.700 4.196 4.196 4.196 . 0 0 "[ ]" 1
88 1 9 PRO QG 1 10 TYR QD 4.000 . 4.700 3.734 3.734 3.734 . 0 0 "[ ]" 1
89 1 9 PRO QG 1 10 TYR QE 4.000 . 4.700 3.317 3.317 3.317 . 0 0 "[ ]" 1
90 1 10 TYR H 1 10 TYR QD 4.000 . 4.700 3.742 3.742 3.742 . 0 0 "[ ]" 1
91 1 10 TYR H 1 10 TYR QE 5.000 . 6.000 5.266 5.266 5.266 . 0 0 "[ ]" 1
92 1 10 TYR H 1 11 ASP H 4.000 . 4.700 1.993 1.993 1.993 . 0 0 "[ ]" 1
93 1 10 TYR H 1 12 SER QB 5.000 . 6.000 5.385 5.385 5.385 . 0 0 "[ ]" 1
94 1 10 TYR HA 1 10 TYR QD 4.000 . 4.700 2.101 2.101 2.101 . 0 0 "[ ]" 1
95 1 10 TYR HA 1 10 TYR QE 5.000 . 6.000 4.385 4.385 4.385 . 0 0 "[ ]" 1
96 1 10 TYR HA 1 11 ASP H 4.000 . 4.700 3.546 3.546 3.546 . 0 0 "[ ]" 1
97 1 10 TYR QB 1 11 ASP H 4.000 . 4.700 2.362 2.362 2.362 . 0 0 "[ ]" 1
98 1 10 TYR QB 1 29 ARG H 5.000 . 6.000 4.707 4.707 4.707 . 0 0 "[ ]" 1
99 1 10 TYR QB 1 29 ARG QB 5.000 . 6.000 4.505 4.505 4.505 . 0 0 "[ ]" 1
100 1 10 TYR QB 1 29 ARG QG 4.000 . 4.700 3.732 3.732 3.732 . 0 0 "[ ]" 1
101 1 10 TYR QD 1 11 ASP H 5.000 . 6.000 4.201 4.201 4.201 . 0 0 "[ ]" 1
102 1 10 TYR QD 1 12 SER QB 4.000 . 4.700 7.556 7.556 7.556 2.856 1 1 [+] 1
103 1 10 TYR QD 1 21 LEU QD 5.000 . 6.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
104 1 10 TYR QD 1 25 MET H 5.000 . 6.000 5.183 5.183 5.183 . 0 0 "[ ]" 1
105 1 10 TYR QD 1 25 MET HA 5.000 . 6.000 3.603 3.603 3.603 . 0 0 "[ ]" 1
106 1 10 TYR QD 1 25 MET QB 4.000 . 4.700 3.745 3.745 3.745 . 0 0 "[ ]" 1
107 1 10 TYR QD 1 25 MET ME 5.000 . 6.000 4.299 4.299 4.299 . 0 0 "[ ]" 1
108 1 10 TYR QD 1 25 MET QG 5.000 . 6.000 4.486 4.486 4.486 . 0 0 "[ ]" 1
109 1 10 TYR QD 1 28 CYS QB 4.000 . 4.700 3.256 3.256 3.256 . 0 0 "[ ]" 1
110 1 10 TYR QD 1 29 ARG H 5.000 . 6.000 4.234 4.234 4.234 . 0 0 "[ ]" 1
111 1 10 TYR QD 1 29 ARG HA 5.000 . 6.000 4.228 4.228 4.228 . 0 0 "[ ]" 1
112 1 10 TYR QD 1 29 ARG QB 5.000 . 6.000 3.752 3.752 3.752 . 0 0 "[ ]" 1
113 1 10 TYR QD 1 29 ARG QG 5.000 . 6.000 3.397 3.397 3.397 . 0 0 "[ ]" 1
114 1 10 TYR QE 1 12 SER QB 5.000 . 6.000 9.242 9.242 9.242 3.242 1 1 [+] 1
115 1 10 TYR QE 1 21 LEU QD 5.000 . 6.000 3.397 3.397 3.397 . 0 0 "[ ]" 1
116 1 10 TYR QE 1 25 MET H 5.000 . 6.000 4.713 4.713 4.713 . 0 0 "[ ]" 1
117 1 10 TYR QE 1 25 MET HA 4.000 . 4.700 3.849 3.849 3.849 . 0 0 "[ ]" 1
118 1 10 TYR QE 1 25 MET QB 4.000 . 4.700 2.628 2.628 2.628 . 0 0 "[ ]" 1
119 1 10 TYR QE 1 25 MET ME 5.000 . 6.000 2.235 2.235 2.235 . 0 0 "[ ]" 1
120 1 10 TYR QE 1 25 MET QG 5.000 . 6.000 3.202 3.202 3.202 . 0 0 "[ ]" 1
121 1 10 TYR QE 1 28 CYS QB 5.000 . 6.000 4.785 4.785 4.785 . 0 0 "[ ]" 1
122 1 10 TYR QE 1 29 ARG H 5.000 . 6.000 5.113 5.113 5.113 . 0 0 "[ ]" 1
123 1 10 TYR QE 1 29 ARG HA 5.000 . 6.000 5.150 5.150 5.150 . 0 0 "[ ]" 1
124 1 10 TYR QE 1 29 ARG QB 4.000 . 4.700 3.732 3.732 3.732 . 0 0 "[ ]" 1
125 1 10 TYR QE 1 29 ARG QG 5.000 . 6.000 3.117 3.117 3.117 . 0 0 "[ ]" 1
126 1 11 ASP H 1 12 SER H 5.000 . 6.000 2.775 2.775 2.775 . 0 0 "[ ]" 1
127 1 11 ASP H 1 12 SER HA 5.000 . 6.000 4.439 4.439 4.439 . 0 0 "[ ]" 1
128 1 11 ASP HA 1 12 SER H 4.000 . 4.700 3.542 3.542 3.542 . 0 0 "[ ]" 1
129 1 11 ASP HA 1 13 ASN H 5.000 . 6.000 4.886 4.886 4.886 . 0 0 "[ ]" 1
130 1 12 SER H 1 13 ASN H 5.000 . 6.000 2.827 2.827 2.827 . 0 0 "[ ]" 1
131 1 12 SER HA 1 13 ASN H 4.000 . 4.700 3.564 3.564 3.564 . 0 0 "[ ]" 1
132 1 12 SER QB 1 13 ASN H 5.000 . 6.000 2.444 2.444 2.444 . 0 0 "[ ]" 1
133 1 13 ASN H 1 13 ASN QD 5.000 . 6.000 4.565 4.565 4.565 . 0 0 "[ ]" 1
134 1 13 ASN H 1 14 HIS H 4.000 . 4.700 3.185 3.185 3.185 . 0 0 "[ ]" 1
135 1 13 ASN HA 1 14 HIS H 2.200 . 2.700 2.712 2.712 2.712 0.012 1 0 "[ ]" 1
136 1 13 ASN HA 1 15 HIS HD1 5.000 . 6.000 4.718 4.718 4.718 . 0 0 "[ ]" 1
137 1 13 ASN HA 1 15 HIS HE1 5.000 . 6.000 4.144 4.144 4.144 . 0 0 "[ ]" 1
138 1 14 HIS H 1 15 HIS H 5.000 . 6.000 4.236 4.236 4.236 . 0 0 "[ ]" 1
139 1 14 HIS H 1 15 HIS HD1 5.000 . 6.000 4.908 4.908 4.908 . 0 0 "[ ]" 1
140 1 14 HIS H 1 16 MET ME 5.000 . 6.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
141 1 14 HIS HA 1 15 HIS H 4.000 . 4.700 2.157 2.157 2.157 . 0 0 "[ ]" 1
142 1 14 HIS QB 1 15 HIS H 5.000 . 6.000 3.769 3.769 3.769 . 0 0 "[ ]" 1
143 1 14 HIS QB 1 16 MET ME 5.000 . 6.000 1.823 1.823 1.823 . 0 0 "[ ]" 1
144 1 14 HIS QB 1 24 HIS HE1 5.000 . 6.000 4.193 4.193 4.193 . 0 0 "[ ]" 1
145 1 14 HIS HE1 1 24 HIS HE1 5.000 . 6.000 4.795 4.795 4.795 . 0 0 "[ ]" 1
146 1 14 HIS HE1 1 27 SER H 5.000 . 6.000 5.372 5.372 5.372 . 0 0 "[ ]" 1
147 1 14 HIS HE1 1 27 SER QB 5.000 . 6.000 3.805 3.805 3.805 . 0 0 "[ ]" 1
148 1 14 HIS HE1 1 28 CYS QB 5.000 . 6.000 1.918 1.918 1.918 . 0 0 "[ ]" 1
149 1 15 HIS H 1 15 HIS HD1 5.000 . 6.000 3.557 3.557 3.557 . 0 0 "[ ]" 1
150 1 15 HIS H 1 16 MET ME 5.000 . 6.000 4.442 4.442 4.442 . 0 0 "[ ]" 1
151 1 15 HIS HA 1 15 HIS HD1 4.000 . 4.700 2.664 2.664 2.664 . 0 0 "[ ]" 1
152 1 15 HIS HA 1 16 MET H 4.000 . 4.700 2.137 2.137 2.137 . 0 0 "[ ]" 1
153 1 15 HIS HA 1 16 MET ME 5.000 . 6.000 4.188 4.188 4.188 . 0 0 "[ ]" 1
154 1 15 HIS QB 1 16 MET H 5.000 . 6.000 3.484 3.484 3.484 . 0 0 "[ ]" 1
155 1 16 MET H 1 16 MET ME 4.000 . 4.700 3.774 3.774 3.774 . 0 0 "[ ]" 1
156 1 16 MET H 1 16 MET QG 4.000 . 4.700 2.352 2.352 2.352 . 0 0 "[ ]" 1
157 1 16 MET H 1 17 PRO HA 5.000 . 6.000 5.135 5.135 5.135 . 0 0 "[ ]" 1
158 1 16 MET H 1 17 PRO QD 5.000 . 6.000 4.355 4.355 4.355 . 0 0 "[ ]" 1
159 1 16 MET H 1 21 LEU QD 5.000 . 6.000 4.183 4.183 4.183 . 0 0 "[ ]" 1
160 1 16 MET H 1 24 HIS QB 5.000 . 6.000 5.369 5.369 5.369 . 0 0 "[ ]" 1
161 1 16 MET QB 1 17 PRO QD 5.000 . 6.000 2.142 2.142 2.142 . 0 0 "[ ]" 1
162 1 16 MET QB 1 20 SER H 5.000 . 6.000 4.630 4.630 4.630 . 0 0 "[ ]" 1
163 1 16 MET QB 1 20 SER HA 5.000 . 6.000 5.259 5.259 5.259 . 0 0 "[ ]" 1
164 1 16 MET QB 1 21 LEU H 5.000 . 6.000 5.134 5.134 5.134 . 0 0 "[ ]" 1
165 1 16 MET QB 1 21 LEU QD 5.000 . 6.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
166 1 16 MET QB 1 24 HIS QB 5.000 . 6.000 3.258 3.258 3.258 . 0 0 "[ ]" 1
167 1 16 MET ME 1 21 LEU QD 5.000 . 6.000 2.515 2.515 2.515 . 0 0 "[ ]" 1
168 1 16 MET ME 1 24 HIS QB 5.000 . 6.000 2.253 2.253 2.253 . 0 0 "[ ]" 1
169 1 16 MET ME 1 24 HIS HE1 4.000 . 4.700 3.072 3.072 3.072 . 0 0 "[ ]" 1
170 1 16 MET QG 1 18 LYS HA 5.000 . 6.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
171 1 16 MET QG 1 20 SER H 5.000 . 6.000 4.818 4.818 4.818 . 0 0 "[ ]" 1
172 1 16 MET QG 1 21 LEU H 5.000 . 6.000 4.705 4.705 4.705 . 0 0 "[ ]" 1
173 1 16 MET QG 1 24 HIS QB 5.000 . 6.000 2.083 2.083 2.083 . 0 0 "[ ]" 1
174 1 17 PRO HA 1 18 LYS H 4.000 . 4.700 2.161 2.161 2.161 . 0 0 "[ ]" 1
175 1 17 PRO HA 1 20 SER H 5.000 . 6.000 4.919 4.919 4.919 . 0 0 "[ ]" 1
176 1 18 LYS H 1 18 LYS QD 5.000 . 6.000 4.392 4.392 4.392 . 0 0 "[ ]" 1
177 1 18 LYS H 1 20 SER H 4.000 . 4.700 4.439 4.439 4.439 . 0 0 "[ ]" 1
178 1 18 LYS H 1 21 LEU QD 5.000 . 6.000 4.475 4.475 4.475 . 0 0 "[ ]" 1
179 1 18 LYS HA 1 21 LEU H 5.000 . 6.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
180 1 18 LYS HA 1 21 LEU QD 5.000 . 6.000 2.435 2.435 2.435 . 0 0 "[ ]" 1
181 1 18 LYS QG 1 21 LEU QB 5.000 . 6.000 4.763 4.763 4.763 . 0 0 "[ ]" 1
182 1 19 SER HA 1 21 LEU H 4.000 . 4.700 3.692 3.692 3.692 . 0 0 "[ ]" 1
183 1 20 SER H 1 21 LEU H 4.000 . 4.700 1.967 1.967 1.967 . 0 0 "[ ]" 1
184 1 20 SER H 1 21 LEU QB 5.000 . 6.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
185 1 20 SER H 1 21 LEU QD 5.000 . 6.000 3.161 3.161 3.161 . 0 0 "[ ]" 1
186 1 20 SER H 1 24 HIS QB 5.000 . 6.000 5.380 5.380 5.380 . 0 0 "[ ]" 1
187 1 20 SER HA 1 21 LEU H 5.000 . 6.000 3.135 3.135 3.135 . 0 0 "[ ]" 1
188 1 20 SER HA 1 23 LYS QB 3.000 . 3.600 3.132 3.132 3.132 . 0 0 "[ ]" 1
189 1 20 SER HA 1 24 HIS H 5.000 . 6.000 4.635 4.635 4.635 . 0 0 "[ ]" 1
190 1 21 LEU H 1 21 LEU QD 4.000 . 4.700 2.656 2.656 2.656 . 0 0 "[ ]" 1
191 1 21 LEU H 1 21 LEU HG 4.000 . 4.700 4.062 4.062 4.062 . 0 0 "[ ]" 1
192 1 21 LEU H 1 22 ALA H 5.000 . 6.000 2.764 2.764 2.764 . 0 0 "[ ]" 1
193 1 21 LEU H 1 22 ALA HA 5.000 . 6.000 5.344 5.344 5.344 . 0 0 "[ ]" 1
194 1 21 LEU H 1 22 ALA MB 5.000 . 6.000 4.407 4.407 4.407 . 0 0 "[ ]" 1
195 1 21 LEU H 1 23 LYS H 5.000 . 6.000 4.290 4.290 4.290 . 0 0 "[ ]" 1
196 1 21 LEU H 1 24 HIS QB 5.000 . 6.000 4.480 4.480 4.480 . 0 0 "[ ]" 1
197 1 21 LEU HA 1 22 ALA H 5.000 . 6.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
198 1 21 LEU HA 1 23 LYS H 5.000 . 6.000 4.408 4.408 4.408 . 0 0 "[ ]" 1
199 1 21 LEU HA 1 24 HIS H 4.000 . 4.700 3.162 3.162 3.162 . 0 0 "[ ]" 1
200 1 21 LEU HA 1 25 MET H 5.000 . 6.000 3.943 3.943 3.943 . 0 0 "[ ]" 1
201 1 21 LEU QB 1 22 ALA H 5.000 . 6.000 2.680 2.680 2.680 . 0 0 "[ ]" 1
202 1 21 LEU QD 1 22 ALA H 5.000 . 6.000 3.981 3.981 3.981 . 0 0 "[ ]" 1
203 1 21 LEU QD 1 24 HIS H 5.000 . 6.000 4.096 4.096 4.096 . 0 0 "[ ]" 1
204 1 21 LEU QD 1 24 HIS QB 4.000 . 4.700 2.886 2.886 2.886 . 0 0 "[ ]" 1
205 1 21 LEU QD 1 24 HIS HE1 5.000 . 6.000 3.945 3.945 3.945 . 0 0 "[ ]" 1
206 1 21 LEU QD 1 25 MET H 5.000 . 6.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
207 1 21 LEU QD 1 25 MET QG 5.000 . 6.000 2.953 2.953 2.953 . 0 0 "[ ]" 1
208 1 22 ALA H 1 23 LYS H 5.000 . 6.000 2.777 2.777 2.777 . 0 0 "[ ]" 1
209 1 22 ALA HA 1 25 MET H 4.000 . 4.700 3.492 3.492 3.492 . 0 0 "[ ]" 1
210 1 22 ALA HA 1 25 MET ME 5.000 . 6.000 3.370 3.370 3.370 . 0 0 "[ ]" 1
211 1 22 ALA MB 1 23 LYS H 4.000 . 4.700 2.405 2.405 2.405 . 0 0 "[ ]" 1
212 1 22 ALA MB 1 23 LYS HA 5.000 . 6.000 3.795 3.795 3.795 . 0 0 "[ ]" 1
213 1 22 ALA MB 1 25 MET H 5.000 . 6.000 4.687 4.687 4.687 . 0 0 "[ ]" 1
214 1 23 LYS H 1 24 HIS H 4.000 . 4.700 2.573 2.573 2.573 . 0 0 "[ ]" 1
215 1 23 LYS H 1 24 HIS QB 5.000 . 6.000 4.299 4.299 4.299 . 0 0 "[ ]" 1
216 1 23 LYS H 1 25 MET H 5.000 . 6.000 4.373 4.373 4.373 . 0 0 "[ ]" 1
217 1 23 LYS HA 1 24 HIS H 4.000 . 4.700 3.492 3.492 3.492 . 0 0 "[ ]" 1
218 1 23 LYS HA 1 26 ALA H 4.000 . 4.700 3.643 3.643 3.643 . 0 0 "[ ]" 1
219 1 23 LYS HA 1 26 ALA MB 5.000 . 6.000 2.606 2.606 2.606 . 0 0 "[ ]" 1
220 1 23 LYS QB 1 24 HIS H 5.000 . 6.000 2.862 2.862 2.862 . 0 0 "[ ]" 1
221 1 23 LYS QB 1 26 ALA H 5.000 . 6.000 5.100 5.100 5.100 . 0 0 "[ ]" 1
222 1 24 HIS H 1 25 MET H 4.000 . 4.700 2.621 2.621 2.621 . 0 0 "[ ]" 1
223 1 24 HIS H 1 26 ALA H 5.000 . 6.000 3.947 3.947 3.947 . 0 0 "[ ]" 1
224 1 24 HIS HA 1 25 MET H 5.000 . 6.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
225 1 24 HIS HA 1 26 ALA H 5.000 . 6.000 4.284 4.284 4.284 . 0 0 "[ ]" 1
226 1 24 HIS HA 1 27 SER H 4.000 . 4.700 3.651 3.651 3.651 . 0 0 "[ ]" 1
227 1 24 HIS HA 1 28 CYS H 5.000 . 6.000 3.602 3.602 3.602 . 0 0 "[ ]" 1
228 1 24 HIS QB 1 25 MET H 4.000 . 4.700 3.021 3.021 3.021 . 0 0 "[ ]" 1
229 1 24 HIS QB 1 27 SER QB 5.000 . 6.000 4.773 4.773 4.773 . 0 0 "[ ]" 1
230 1 24 HIS HE1 1 25 MET QG 5.000 . 6.000 5.005 5.005 5.005 . 0 0 "[ ]" 1
231 1 24 HIS HE1 1 28 CYS HA 5.000 . 6.000 4.895 4.895 4.895 . 0 0 "[ ]" 1
232 1 24 HIS HE1 1 28 CYS QB 5.000 . 6.000 2.332 2.332 2.332 . 0 0 "[ ]" 1
233 1 25 MET H 1 25 MET ME 5.000 . 6.000 4.019 4.019 4.019 . 0 0 "[ ]" 1
234 1 25 MET H 1 25 MET QG 4.000 . 4.700 1.804 1.804 1.804 . 0 0 "[ ]" 1
235 1 25 MET H 1 26 ALA H 4.000 . 4.700 2.706 2.706 2.706 . 0 0 "[ ]" 1
236 1 25 MET H 1 26 ALA MB 5.000 . 6.000 4.270 4.270 4.270 . 0 0 "[ ]" 1
237 1 25 MET H 1 29 ARG QB 5.000 . 6.000 4.417 4.417 4.417 . 0 0 "[ ]" 1
238 1 25 MET HA 1 26 ALA H 4.000 . 4.700 3.518 3.518 3.518 . 0 0 "[ ]" 1
239 1 25 MET HA 1 27 SER H 5.000 . 6.000 3.616 3.616 3.616 . 0 0 "[ ]" 1
240 1 25 MET HA 1 28 CYS H 4.000 . 4.700 3.416 3.416 3.416 . 0 0 "[ ]" 1
241 1 25 MET HA 1 28 CYS QB 5.000 . 6.000 2.545 2.545 2.545 . 0 0 "[ ]" 1
242 1 25 MET HA 1 29 ARG H 4.000 . 4.700 1.952 1.952 1.952 . 0 0 "[ ]" 1
243 1 25 MET QB 1 26 ALA H 5.000 . 6.000 3.029 3.029 3.029 . 0 0 "[ ]" 1
244 1 25 MET QG 1 26 ALA H 5.000 . 6.000 2.771 2.771 2.771 . 0 0 "[ ]" 1
245 1 26 ALA H 1 27 SER H 4.000 . 4.700 2.736 2.736 2.736 . 0 0 "[ ]" 1
246 1 26 ALA H 1 27 SER HA 5.000 . 6.000 5.360 5.360 5.360 . 0 0 "[ ]" 1
247 1 26 ALA H 1 28 CYS H 5.000 . 6.000 4.461 4.461 4.461 . 0 0 "[ ]" 1
248 1 26 ALA HA 1 28 CYS H 5.000 . 6.000 5.400 5.400 5.400 . 0 0 "[ ]" 1
249 1 26 ALA MB 1 27 SER H 5.000 . 6.000 2.959 2.959 2.959 . 0 0 "[ ]" 1
250 1 26 ALA MB 1 28 CYS H 5.000 . 6.000 4.805 4.805 4.805 . 0 0 "[ ]" 1
251 1 27 SER H 1 28 CYS H 4.000 . 4.700 2.225 2.225 2.225 . 0 0 "[ ]" 1
252 1 27 SER H 1 28 CYS QB 5.000 . 6.000 3.919 3.919 3.919 . 0 0 "[ ]" 1
253 1 27 SER HA 1 28 CYS H 4.000 . 4.700 3.566 3.566 3.566 . 0 0 "[ ]" 1
254 1 27 SER QB 1 28 CYS H 5.000 . 6.000 2.278 2.278 2.278 . 0 0 "[ ]" 1
255 1 28 CYS H 1 29 ARG H 4.000 . 4.700 2.779 2.779 2.779 . 0 0 "[ ]" 1
256 1 28 CYS HA 1 29 ARG H 4.000 . 4.700 3.558 3.558 3.558 . 0 0 "[ ]" 1
257 1 28 CYS HA 1 31 ARG H 5.000 . 6.000 3.760 3.760 3.760 . 0 0 "[ ]" 1
258 1 28 CYS QB 1 29 ARG H 5.000 . 6.000 2.363 2.363 2.363 . 0 0 "[ ]" 1
259 1 29 ARG H 1 30 LEU H 4.000 . 4.700 2.555 2.555 2.555 . 0 0 "[ ]" 1
260 1 29 ARG HA 1 30 LEU H 4.000 . 4.700 3.528 3.528 3.528 . 0 0 "[ ]" 1
261 1 29 ARG HA 1 31 ARG H 5.000 . 6.000 4.027 4.027 4.027 . 0 0 "[ ]" 1
262 1 29 ARG HA 1 32 LYS QB 5.000 . 6.000 3.215 3.215 3.215 . 0 0 "[ ]" 1
263 1 29 ARG QG 1 30 LEU H 5.000 . 6.000 4.403 4.403 4.403 . 0 0 "[ ]" 1
264 1 29 ARG QG 1 32 LYS QB 5.000 . 6.000 4.289 4.289 4.289 . 0 0 "[ ]" 1
265 1 30 LEU H 1 30 LEU HG 5.000 . 6.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
266 1 30 LEU H 1 31 ARG H 4.000 . 4.700 2.626 2.626 2.626 . 0 0 "[ ]" 1
267 1 30 LEU H 1 31 ARG QB 5.000 . 6.000 4.445 4.445 4.445 . 0 0 "[ ]" 1
268 1 30 LEU HA 1 31 ARG H 4.000 . 4.700 3.485 3.485 3.485 . 0 0 "[ ]" 1
269 1 30 LEU QB 1 31 ARG H 5.000 . 6.000 2.825 2.825 2.825 . 0 0 "[ ]" 1
270 1 30 LEU QD 1 31 ARG H 5.000 . 6.000 4.164 4.164 4.164 . 0 0 "[ ]" 1
271 1 31 ARG H 1 31 ARG QD 5.000 . 6.000 4.336 4.336 4.336 . 0 0 "[ ]" 1
272 1 31 ARG H 1 31 ARG QG 4.000 . 4.700 3.244 3.244 3.244 . 0 0 "[ ]" 1
273 1 31 ARG HA 1 32 LYS H 4.000 . 4.700 3.569 3.569 3.569 . 0 0 "[ ]" 1
274 1 36 THR HA 1 37 LYS H 4.000 . 4.700 3.546 3.546 3.546 . 0 0 "[ ]" 1
275 1 36 THR HB 1 37 LYS H 5.000 . 6.000 2.547 2.547 2.547 . 0 0 "[ ]" 1
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