NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386473 |
1lqh   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lqh
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 903
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 6.430
_Distance_constraint_stats_list.Viol_max 0.357
_Distance_constraint_stats_list.Viol_rms 0.0307
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.0731
_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 MET 0.077 0.077 1 0 "[ ]"
1 2 VAL 0.155 0.077 1 0 "[ ]"
1 3 ARG 0.041 0.030 1 0 "[ ]"
1 4 ASP 0.354 0.169 1 0 "[ ]"
1 5 ALA 0.076 0.076 1 0 "[ ]"
1 6 TYR 0.856 0.348 1 0 "[ ]"
1 7 ILE 0.191 0.060 1 0 "[ ]"
1 8 ALA 0.033 0.033 1 0 "[ ]"
1 9 LYS 0.057 0.038 1 0 "[ ]"
1 10 ASN 0.323 0.174 1 0 "[ ]"
1 11 TYR 0.136 0.084 1 0 "[ ]"
1 12 ASN 0.308 0.142 1 0 "[ ]"
1 13 CYS 0.028 0.028 1 0 "[ ]"
1 14 VAL 0.214 0.143 1 0 "[ ]"
1 15 TYR 0.150 0.049 1 0 "[ ]"
1 16 GLU 0.060 0.036 1 0 "[ ]"
1 17 CYS 0.072 0.036 1 0 "[ ]"
1 18 PHE 0.079 0.079 1 0 "[ ]"
1 19 ARG 0.000 0.000 . 0 "[ ]"
1 20 ASP 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 TYR 0.142 0.095 1 0 "[ ]"
1 23 CYS 0.095 0.095 1 0 "[ ]"
1 24 ASN 0.020 0.012 1 0 "[ ]"
1 25 GLU 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.023 0.018 1 0 "[ ]"
1 27 CYS 0.336 0.180 1 0 "[ ]"
1 28 THR 0.052 0.052 1 0 "[ ]"
1 29 LYS 0.303 0.211 1 0 "[ ]"
1 30 ASN 0.158 0.109 1 0 "[ ]"
1 31 GLY 0.159 0.120 1 0 "[ ]"
1 32 ALA 0.489 0.120 1 0 "[ ]"
1 33 SER 0.082 0.064 1 0 "[ ]"
1 34 SER 0.360 0.103 1 0 "[ ]"
1 35 GLY 0.046 0.046 1 0 "[ ]"
1 36 TYR 0.153 0.153 1 0 "[ ]"
1 37 CYS 0.000 0.000 . 0 "[ ]"
1 38 GLN 0.121 0.121 1 0 "[ ]"
1 39 TRP 0.102 0.102 1 0 "[ ]"
1 40 ALA 0.222 0.102 1 0 "[ ]"
1 41 GLY 0.056 0.056 1 0 "[ ]"
1 42 LYS 0.292 0.167 1 0 "[ ]"
1 43 TYR 1.430 0.357 1 0 "[ ]"
1 44 GLY 0.167 0.167 1 0 "[ ]"
1 45 ASN 0.242 0.179 1 0 "[ ]"
1 46 ALA 0.042 0.036 1 0 "[ ]"
1 47 CYS 0.000 0.000 . 0 "[ ]"
1 48 TRP 0.451 0.169 1 0 "[ ]"
1 49 CYS 0.508 0.180 1 0 "[ ]"
1 50 TYR 0.261 0.103 1 0 "[ ]"
1 51 ALA 0.222 0.114 1 0 "[ ]"
1 52 LEU 0.275 0.114 1 0 "[ ]"
1 53 PRO 0.264 0.114 1 0 "[ ]"
1 54 ASP 0.263 0.153 1 0 "[ ]"
1 55 ASN 0.116 0.110 1 0 "[ ]"
1 56 VAL 0.078 0.071 1 0 "[ ]"
1 57 PRO 0.000 0.000 . 0 "[ ]"
1 58 ILE 0.000 0.000 . 0 "[ ]"
1 59 ARG 0.029 0.029 1 0 "[ ]"
1 60 VAL 0.000 0.000 . 0 "[ ]"
1 61 PRO 0.000 0.000 . 0 "[ ]"
1 62 GLY 0.000 0.000 . 0 "[ ]"
1 63 LYS 0.074 0.074 1 0 "[ ]"
1 64 CYS 0.128 0.074 1 0 "[ ]"
1 65 ARG 0.310 0.174 1 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 MET HA 1 2 VAL QG 4.000 . 5.000 3.201 3.201 3.201 . 0 0 "[ ]" 1
2 1 2 VAL H 1 2 VAL HA 3.000 . 3.300 2.955 2.955 2.955 . 0 0 "[ ]" 1
3 1 2 VAL H 1 2 VAL HB 4.000 . 5.000 3.837 3.837 3.837 . 0 0 "[ ]" 1
4 1 2 VAL H 1 2 VAL QG 3.000 . 3.300 2.000 2.000 2.000 . 0 0 "[ ]" 1
5 1 2 VAL HA 1 2 VAL QG 3.000 . 3.300 2.047 2.047 2.047 . 0 0 "[ ]" 1
6 1 2 VAL HA 1 2 VAL HB 2.500 . 2.700 2.594 2.594 2.594 . 0 0 "[ ]" 1
7 1 1 MET HA 1 2 VAL H 2.500 . 2.700 2.206 2.206 2.206 . 0 0 "[ ]" 1
8 1 1 MET QB 1 2 VAL H 3.000 . 3.300 3.377 3.377 3.377 0.077 1 0 "[ ]" 1
9 1 1 MET QG 1 2 VAL H 4.000 . 5.000 3.691 3.691 3.691 . 0 0 "[ ]" 1
10 1 2 VAL HA 1 51 ALA HA 4.000 . 5.000 3.915 3.915 3.915 . 0 0 "[ ]" 1
11 1 2 VAL HA 1 53 PRO HA 3.000 . 3.300 2.600 2.600 2.600 . 0 0 "[ ]" 1
12 1 2 VAL HA 1 3 ARG QD 4.000 . 5.000 3.530 3.530 3.530 . 0 0 "[ ]" 1
13 1 3 ARG H 1 3 ARG QG 4.000 . 5.000 2.267 2.267 2.267 . 0 0 "[ ]" 1
14 1 3 ARG H 1 3 ARG HD3 3.000 . 4.000 3.583 3.583 3.583 . 0 0 "[ ]" 1
15 1 3 ARG H 1 3 ARG HD2 3.000 . 4.000 4.010 4.010 4.010 0.010 1 0 "[ ]" 1
16 1 3 ARG QB 1 3 ARG HE 4.000 . 5.000 3.949 3.949 3.949 . 0 0 "[ ]" 1
17 1 3 ARG HE 1 3 ARG HG3 4.000 . 5.000 2.658 2.658 2.658 . 0 0 "[ ]" 1
18 1 3 ARG HE 1 3 ARG HG2 4.000 . 5.000 3.401 3.401 3.401 . 0 0 "[ ]" 1
19 1 2 VAL HA 1 3 ARG H 2.500 . 2.700 2.368 2.368 2.368 . 0 0 "[ ]" 1
20 1 2 VAL QG 1 3 ARG H 4.000 . 5.000 3.339 3.339 3.339 . 0 0 "[ ]" 1
21 1 3 ARG H 1 51 ALA HA 3.000 . 3.300 2.837 2.837 2.837 . 0 0 "[ ]" 1
22 1 3 ARG HA 1 51 ALA HA 4.000 . 5.000 4.439 4.439 4.439 . 0 0 "[ ]" 1
23 1 3 ARG HE 1 54 ASP HA 3.000 . 4.000 3.008 3.008 3.008 . 0 0 "[ ]" 1
24 1 3 ARG H 1 52 LEU QB 4.000 . 5.000 3.109 3.109 3.109 . 0 0 "[ ]" 1
25 1 3 ARG H 1 52 LEU H 3.000 . 4.000 2.259 2.259 2.259 . 0 0 "[ ]" 1
26 1 3 ARG HE 1 58 ILE MG 4.000 . 5.000 2.464 2.464 2.464 . 0 0 "[ ]" 1
27 1 4 ASP H 1 4 ASP HB3 4.000 . 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 1
28 1 4 ASP H 1 4 ASP HB2 3.000 . 3.300 2.783 2.783 2.783 . 0 0 "[ ]" 1
29 1 4 ASP H 1 4 ASP HA 3.000 . 3.300 2.974 2.974 2.974 . 0 0 "[ ]" 1
30 1 4 ASP HA 1 4 ASP HB3 2.500 . 2.700 2.339 2.339 2.339 . 0 0 "[ ]" 1
31 1 4 ASP HA 1 4 ASP HB2 3.000 . 3.300 3.002 3.002 3.002 . 0 0 "[ ]" 1
32 1 3 ARG HA 1 4 ASP H 2.500 . 2.700 2.235 2.235 2.235 . 0 0 "[ ]" 1
33 1 3 ARG QB 1 4 ASP H 3.000 . 3.300 3.330 3.330 3.330 0.030 1 0 "[ ]" 1
34 1 3 ARG HG3 1 4 ASP H 4.000 . 5.000 4.718 4.718 4.718 . 0 0 "[ ]" 1
35 1 3 ARG HG2 1 4 ASP H 4.000 . 5.000 4.459 4.459 4.459 . 0 0 "[ ]" 1
36 1 4 ASP HA 1 5 ALA MB 4.000 . 5.000 3.917 3.917 3.917 . 0 0 "[ ]" 1
37 1 5 ALA H 1 5 ALA HA 3.000 . 3.300 2.970 2.970 2.970 . 0 0 "[ ]" 1
38 1 5 ALA H 1 5 ALA MB 3.000 . 3.300 2.646 2.646 2.646 . 0 0 "[ ]" 1
39 1 4 ASP HA 1 5 ALA H 2.500 . 2.700 2.217 2.217 2.217 . 0 0 "[ ]" 1
40 1 4 ASP HB3 1 5 ALA H 3.000 . 4.000 3.866 3.866 3.866 . 0 0 "[ ]" 1
41 1 4 ASP HB2 1 5 ALA H 4.000 . 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 1
42 1 5 ALA H 1 50 TYR HA 4.000 . 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
43 1 5 ALA HA 1 58 ILE MG 4.000 . 5.000 4.506 4.506 4.506 . 0 0 "[ ]" 1
44 1 5 ALA HA 1 58 ILE MD 4.000 . 5.000 4.205 4.205 4.205 . 0 0 "[ ]" 1
45 1 5 ALA HA 1 58 ILE HB 4.000 . 5.000 4.728 4.728 4.728 . 0 0 "[ ]" 1
46 1 6 TYR H 1 6 TYR HA 3.000 . 3.300 2.937 2.937 2.937 . 0 0 "[ ]" 1
47 1 6 TYR H 1 6 TYR QB 3.000 . 3.300 2.153 2.153 2.153 . 0 0 "[ ]" 1
48 1 6 TYR HA 1 6 TYR QD 3.000 . 3.300 3.065 3.065 3.065 . 0 0 "[ ]" 1
49 1 6 TYR HA 1 6 TYR QE 4.000 . 5.000 4.500 4.500 4.500 . 0 0 "[ ]" 1
50 1 6 TYR QB 1 6 TYR QD 2.500 . 2.700 2.160 2.160 2.160 . 0 0 "[ ]" 1
51 1 6 TYR QB 1 6 TYR QE 4.000 . 5.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
52 1 5 ALA HA 1 6 TYR H 2.500 . 2.700 2.535 2.535 2.535 . 0 0 "[ ]" 1
53 1 5 ALA MB 1 6 TYR H 3.000 . 3.300 2.462 2.462 2.462 . 0 0 "[ ]" 1
54 1 5 ALA HA 1 6 TYR QD 4.000 . 5.000 3.308 3.308 3.308 . 0 0 "[ ]" 1
55 1 6 TYR H 1 48 TRP HZ3 4.000 . 5.000 3.030 3.030 3.030 . 0 0 "[ ]" 1
56 1 6 TYR H 1 58 ILE MG 4.000 . 5.000 4.419 4.419 4.419 . 0 0 "[ ]" 1
57 1 6 TYR H 1 58 ILE MD 4.000 . 5.000 3.727 3.727 3.727 . 0 0 "[ ]" 1
58 1 6 TYR QB 1 14 VAL MG1 3.000 . 3.300 2.203 2.203 2.203 . 0 0 "[ ]" 1
59 1 6 TYR QD 1 48 TRP HZ3 3.000 . 3.300 1.874 1.874 1.874 . 0 0 "[ ]" 1
60 1 6 TYR QD 1 48 TRP QB 4.000 . 5.000 4.256 4.256 4.256 . 0 0 "[ ]" 1
61 1 6 TYR QD 1 46 ALA MB 3.000 . 3.300 1.871 1.871 1.871 . 0 0 "[ ]" 1
62 1 6 TYR QD 1 14 VAL MG1 4.000 . 5.000 2.669 2.669 2.669 . 0 0 "[ ]" 1
63 1 6 TYR QD 1 48 TRP HA 4.000 . 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 1
64 1 6 TYR QD 1 48 TRP HE3 4.000 . 5.000 2.697 2.697 2.697 . 0 0 "[ ]" 1
65 1 6 TYR QE 1 48 TRP HZ3 3.000 . 3.300 2.294 2.294 2.294 . 0 0 "[ ]" 1
66 1 6 TYR QE 1 46 ALA H 4.000 . 5.000 4.116 4.116 4.116 . 0 0 "[ ]" 1
67 1 6 TYR QE 1 48 TRP HE3 4.000 . 5.000 2.675 2.675 2.675 . 0 0 "[ ]" 1
68 1 6 TYR QE 1 46 ALA MB 3.000 . 3.300 2.562 2.562 2.562 . 0 0 "[ ]" 1
69 1 6 TYR QE 1 14 VAL MG1 4.000 . 5.000 4.556 4.556 4.556 . 0 0 "[ ]" 1
70 1 6 TYR QE 1 14 VAL MG2 4.000 . 5.000 5.143 5.143 5.143 0.143 1 0 "[ ]" 1
71 1 6 TYR QE 1 48 TRP QB 4.000 . 5.000 3.728 3.728 3.728 . 0 0 "[ ]" 1
72 1 6 TYR QE 1 38 GLN HG3 4.000 . 5.000 3.134 3.134 3.134 . 0 0 "[ ]" 1
73 1 6 TYR QE 1 38 GLN HG2 4.000 . 5.000 1.910 1.910 1.910 . 0 0 "[ ]" 1
74 1 6 TYR H 1 58 ILE HB 4.000 . 5.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
75 1 6 TYR QD 1 59 ARG QB 4.000 . 5.000 3.978 3.978 3.978 . 0 0 "[ ]" 1
76 1 6 TYR QD 1 59 ARG QG 4.000 . 5.000 4.495 4.495 4.495 . 0 0 "[ ]" 1
77 1 6 TYR QB 1 59 ARG HB3 4.000 . 5.000 2.106 2.106 2.106 . 0 0 "[ ]" 1
78 1 6 TYR QB 1 59 ARG HB2 4.000 . 5.000 2.902 2.902 2.902 . 0 0 "[ ]" 1
79 1 6 TYR QE 1 38 GLN HB3 3.000 . 3.300 2.107 2.107 2.107 . 0 0 "[ ]" 1
80 1 6 TYR QE 1 38 GLN HB2 3.000 . 3.300 2.866 2.866 2.866 . 0 0 "[ ]" 1
81 1 7 ILE H 1 7 ILE HA 3.000 . 3.300 2.743 2.743 2.743 . 0 0 "[ ]" 1
82 1 7 ILE H 1 7 ILE HB 3.000 . 3.300 2.361 2.361 2.361 . 0 0 "[ ]" 1
83 1 7 ILE H 1 7 ILE MD 4.000 . 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 1
84 1 7 ILE H 1 7 ILE MG 3.000 . 3.300 2.364 2.364 2.364 . 0 0 "[ ]" 1
85 1 7 ILE HA 1 7 ILE HB 2.500 . 2.700 2.475 2.475 2.475 . 0 0 "[ ]" 1
86 1 7 ILE HA 1 7 ILE HG12 3.000 . 3.300 3.301 3.301 3.301 0.001 1 0 "[ ]" 1
87 1 7 ILE HA 1 7 ILE HG13 3.000 . 3.300 2.335 2.335 2.335 . 0 0 "[ ]" 1
88 1 7 ILE HA 1 7 ILE MD 4.000 . 5.000 3.583 3.583 3.583 . 0 0 "[ ]" 1
89 1 6 TYR HA 1 7 ILE H 2.500 . 2.700 2.310 2.310 2.310 . 0 0 "[ ]" 1
90 1 6 TYR HB3 1 7 ILE H 4.000 2.800 5.000 4.081 4.081 4.081 . 0 0 "[ ]" 1
91 1 6 TYR HB2 1 7 ILE H 4.000 2.800 5.000 4.586 4.586 4.586 . 0 0 "[ ]" 1
92 1 6 TYR QD 1 7 ILE H 4.000 . 5.000 4.784 4.784 4.784 . 0 0 "[ ]" 1
93 1 7 ILE H 1 48 TRP HA 3.000 . 3.300 3.360 3.360 3.360 0.060 1 0 "[ ]" 1
94 1 7 ILE HB 1 52 LEU MD2 3.000 . 3.300 3.315 3.315 3.315 0.015 1 0 "[ ]" 1
95 1 7 ILE QG 1 52 LEU MD2 4.000 . 5.000 3.049 3.049 3.049 . 0 0 "[ ]" 1
96 1 7 ILE HA 1 58 ILE MG 3.000 . 3.300 3.087 3.087 3.087 . 0 0 "[ ]" 1
97 1 7 ILE MG 1 26 LEU MD2 3.000 . 3.300 2.121 2.121 2.121 . 0 0 "[ ]" 1
98 1 7 ILE MD 1 26 LEU MD1 4.000 . 5.000 2.927 2.927 2.927 . 0 0 "[ ]" 1
99 1 7 ILE MD 1 26 LEU MD2 4.000 . 5.000 1.794 1.794 1.794 0.006 1 0 "[ ]" 1
100 1 5 ALA MB 1 7 ILE HA 4.000 . 5.000 4.127 4.127 4.127 . 0 0 "[ ]" 1
101 1 7 ILE QG 1 56 VAL QG 3.000 . 3.300 2.695 2.695 2.695 . 0 0 "[ ]" 1
102 1 7 ILE H 1 26 LEU MD2 4.000 . 5.000 4.959 4.959 4.959 . 0 0 "[ ]" 1
103 1 8 ALA H 1 8 ALA HA 3.000 . 3.300 2.993 2.993 2.993 . 0 0 "[ ]" 1
104 1 8 ALA H 1 8 ALA MB 3.000 . 3.300 2.104 2.104 2.104 . 0 0 "[ ]" 1
105 1 7 ILE HA 1 8 ALA H 2.500 . 2.700 2.267 2.267 2.267 . 0 0 "[ ]" 1
106 1 7 ILE HG13 1 8 ALA H 3.000 . 3.300 2.466 2.466 2.466 . 0 0 "[ ]" 1
107 1 7 ILE HG12 1 8 ALA H 3.000 . 3.300 3.007 3.007 3.007 . 0 0 "[ ]" 1
108 1 7 ILE MG 1 8 ALA H 4.000 . 5.000 3.791 3.791 3.791 . 0 0 "[ ]" 1
109 1 7 ILE HB 1 8 ALA H 4.000 . 5.000 4.168 4.168 4.168 . 0 0 "[ ]" 1
110 1 8 ALA H 1 58 ILE HA 2.500 . 2.700 2.362 2.362 2.362 . 0 0 "[ ]" 1
111 1 8 ALA H 1 59 ARG H 4.000 . 5.000 4.215 4.215 4.215 . 0 0 "[ ]" 1
112 1 8 ALA H 1 58 ILE MG 4.000 . 5.000 3.868 3.868 3.868 . 0 0 "[ ]" 1
113 1 9 LYS H 1 9 LYS HA 3.000 . 3.300 2.990 2.990 2.990 . 0 0 "[ ]" 1
114 1 9 LYS H 1 9 LYS QG 4.000 . 5.000 4.194 4.194 4.194 . 0 0 "[ ]" 1
115 1 9 LYS H 1 9 LYS QD 4.000 . 5.000 4.151 4.151 4.151 . 0 0 "[ ]" 1
116 1 9 LYS HA 1 9 LYS QD 4.000 . 5.000 1.816 1.816 1.816 . 0 0 "[ ]" 1
117 1 8 ALA HA 1 9 LYS H 2.500 . 2.700 2.458 2.458 2.458 . 0 0 "[ ]" 1
118 1 8 ALA MB 1 9 LYS H 3.000 . 3.300 2.546 2.546 2.546 . 0 0 "[ ]" 1
119 1 10 ASN H 1 10 ASN QB 2.500 . 2.700 2.625 2.625 2.625 . 0 0 "[ ]" 1
120 1 10 ASN H 1 10 ASN HD21 4.000 . 5.000 3.920 3.920 3.920 . 0 0 "[ ]" 1
121 1 10 ASN H 1 10 ASN HD22 4.000 . 5.000 3.812 3.812 3.812 . 0 0 "[ ]" 1
122 1 10 ASN HB3 1 10 ASN HD22 4.000 . 5.000 3.724 3.724 3.724 . 0 0 "[ ]" 1
123 1 10 ASN HB2 1 10 ASN HD22 4.000 . 5.000 3.627 3.627 3.627 . 0 0 "[ ]" 1
124 1 9 LYS HA 1 10 ASN H 2.500 . 2.700 2.738 2.738 2.738 0.038 1 0 "[ ]" 1
125 1 9 LYS H 1 10 ASN H 4.000 . 5.000 4.363 4.363 4.363 . 0 0 "[ ]" 1
126 1 9 LYS QG 1 10 ASN H 2.500 . 2.700 1.863 1.863 1.863 . 0 0 "[ ]" 1
127 1 9 LYS QD 1 10 ASN H 2.500 . 2.700 1.911 1.911 1.911 . 0 0 "[ ]" 1
128 1 11 TYR H 1 11 TYR HA 3.000 . 3.300 2.985 2.985 2.985 . 0 0 "[ ]" 1
129 1 11 TYR H 1 11 TYR QB 3.000 . 3.300 2.764 2.764 2.764 . 0 0 "[ ]" 1
130 1 11 TYR H 1 11 TYR QD 3.000 . 3.300 2.619 2.619 2.619 . 0 0 "[ ]" 1
131 1 11 TYR HA 1 11 TYR QD 3.000 . 3.300 2.911 2.911 2.911 . 0 0 "[ ]" 1
132 1 11 TYR HA 1 11 TYR QE 4.000 . 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 1
133 1 11 TYR QB 1 11 TYR QD 2.500 . 2.700 2.150 2.150 2.150 . 0 0 "[ ]" 1
134 1 11 TYR QB 1 11 TYR QE 4.000 . 5.000 3.964 3.964 3.964 . 0 0 "[ ]" 1
135 1 10 ASN HB3 1 11 TYR QD 4.000 . 5.000 3.210 3.210 3.210 . 0 0 "[ ]" 1
136 1 10 ASN HB3 1 11 TYR QE 4.000 . 5.000 2.395 2.395 2.395 . 0 0 "[ ]" 1
137 1 10 ASN HB2 1 11 TYR QD 3.000 . 3.300 2.099 2.099 2.099 . 0 0 "[ ]" 1
138 1 10 ASN HB2 1 11 TYR QE 3.000 . 3.300 2.397 2.397 2.397 . 0 0 "[ ]" 1
139 1 11 TYR QB 1 65 ARG QB 3.000 . 3.300 1.716 1.716 1.716 0.084 1 0 "[ ]" 1
140 1 11 TYR QD 1 65 ARG QB 3.000 . 3.300 1.989 1.989 1.989 . 0 0 "[ ]" 1
141 1 11 TYR QD 1 65 ARG QG 3.000 . 3.300 3.334 3.334 3.334 0.034 1 0 "[ ]" 1
142 1 12 ASN H 1 12 ASN HA 2.500 . 2.700 2.378 2.378 2.378 . 0 0 "[ ]" 1
143 1 12 ASN H 1 12 ASN HB3 4.000 . 5.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
144 1 12 ASN H 1 12 ASN HB2 4.000 . 5.000 3.043 3.043 3.043 . 0 0 "[ ]" 1
145 1 12 ASN HA 1 12 ASN HB3 3.000 . 3.300 2.960 2.960 2.960 . 0 0 "[ ]" 1
146 1 12 ASN HA 1 12 ASN HB2 3.000 . 3.300 2.703 2.703 2.703 . 0 0 "[ ]" 1
147 1 12 ASN HA 1 12 ASN QD 3.000 . 3.300 3.442 3.442 3.442 0.142 1 0 "[ ]" 1
148 1 12 ASN HB3 1 12 ASN QD 3.000 . 3.300 2.224 2.224 2.224 . 0 0 "[ ]" 1
149 1 12 ASN HB2 1 12 ASN QD 3.000 . 3.300 3.256 3.256 3.256 . 0 0 "[ ]" 1
150 1 11 TYR HA 1 12 ASN H 3.000 . 3.300 2.651 2.651 2.651 . 0 0 "[ ]" 1
151 1 11 TYR QB 1 12 ASN H 4.000 . 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 1
152 1 11 TYR H 1 12 ASN H 4.000 . 5.000 3.062 3.062 3.062 . 0 0 "[ ]" 1
153 1 11 TYR QD 1 12 ASN H 4.000 . 5.000 4.915 4.915 4.915 . 0 0 "[ ]" 1
154 1 10 ASN H 1 12 ASN H 4.000 . 5.000 5.111 5.111 5.111 0.111 1 0 "[ ]" 1
155 1 8 ALA MB 1 12 ASN H 4.000 . 5.000 2.975 2.975 2.975 . 0 0 "[ ]" 1
156 1 8 ALA MB 1 12 ASN HA 3.000 . 3.300 2.233 2.233 2.233 . 0 0 "[ ]" 1
157 1 12 ASN QD 1 59 ARG QD 4.000 . 5.000 1.771 1.771 1.771 0.029 1 0 "[ ]" 1
158 1 12 ASN QD 1 59 ARG HE 4.000 . 5.000 3.389 3.389 3.389 . 0 0 "[ ]" 1
159 1 12 ASN QD 1 60 VAL MG2 3.000 . 3.300 1.844 1.844 1.844 . 0 0 "[ ]" 1
160 1 12 ASN QD 1 64 CYS HA 4.000 . 5.000 3.981 3.981 3.981 . 0 0 "[ ]" 1
161 1 12 ASN H 1 64 CYS HA 4.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
162 1 13 CYS H 1 13 CYS HA 3.000 . 3.300 2.968 2.968 2.968 . 0 0 "[ ]" 1
163 1 13 CYS H 1 13 CYS HB2 2.500 . 2.700 2.471 2.471 2.471 . 0 0 "[ ]" 1
164 1 13 CYS H 1 13 CYS HB3 4.000 . 5.000 3.616 3.616 3.616 . 0 0 "[ ]" 1
165 1 13 CYS HA 1 13 CYS HB3 3.000 . 3.300 2.452 2.452 2.452 . 0 0 "[ ]" 1
166 1 12 ASN HA 1 13 CYS H 4.000 . 5.000 3.261 3.261 3.261 . 0 0 "[ ]" 1
167 1 12 ASN H 1 13 CYS H 3.000 . 3.300 2.805 2.805 2.805 . 0 0 "[ ]" 1
168 1 9 LYS H 1 13 CYS H 3.000 . 3.300 2.198 2.198 2.198 . 0 0 "[ ]" 1
169 1 13 CYS HA 1 64 CYS HB3 3.000 . 3.300 3.328 3.328 3.328 0.028 1 0 "[ ]" 1
170 1 13 CYS HA 1 64 CYS HB2 3.000 . 3.300 2.674 2.674 2.674 . 0 0 "[ ]" 1
171 1 13 CYS HA 1 59 ARG QD 4.000 . 5.000 4.535 4.535 4.535 . 0 0 "[ ]" 1
172 1 11 TYR HA 1 13 CYS H 4.000 . 5.000 4.401 4.401 4.401 . 0 0 "[ ]" 1
173 1 9 LYS QG 1 13 CYS HB3 4.000 . 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 1
174 1 9 LYS QG 1 13 CYS HB2 4.000 . 5.000 3.240 3.240 3.240 . 0 0 "[ ]" 1
175 1 14 VAL H 1 14 VAL HB 4.000 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
176 1 14 VAL H 1 14 VAL MG1 3.000 . 3.300 2.155 2.155 2.155 . 0 0 "[ ]" 1
177 1 14 VAL H 1 14 VAL MG2 3.000 . 3.300 1.903 1.903 1.903 . 0 0 "[ ]" 1
178 1 14 VAL HA 1 14 VAL HB 2.500 . 2.700 2.445 2.445 2.445 . 0 0 "[ ]" 1
179 1 14 VAL HA 1 14 VAL MG1 3.000 . 3.300 2.302 2.302 2.302 . 0 0 "[ ]" 1
180 1 13 CYS HA 1 14 VAL H 3.000 . 3.300 2.278 2.278 2.278 . 0 0 "[ ]" 1
181 1 13 CYS HB3 1 14 VAL H 3.000 . 3.300 3.199 3.199 3.199 . 0 0 "[ ]" 1
182 1 13 CYS HB2 1 14 VAL H 4.000 . 5.000 4.065 4.065 4.065 . 0 0 "[ ]" 1
183 1 8 ALA HA 1 14 VAL HA 2.500 . 2.700 2.733 2.733 2.733 0.033 1 0 "[ ]" 1
184 1 14 VAL H 1 59 ARG HE 4.000 . 5.000 3.186 3.186 3.186 . 0 0 "[ ]" 1
185 1 14 VAL HB 1 46 ALA MB 3.000 . 3.300 1.959 1.959 1.959 . 0 0 "[ ]" 1
186 1 15 TYR H 1 15 TYR HB3 4.000 . 5.000 3.423 3.423 3.423 . 0 0 "[ ]" 1
187 1 15 TYR H 1 15 TYR HB2 4.000 . 5.000 2.059 2.059 2.059 . 0 0 "[ ]" 1
188 1 15 TYR HA 1 15 TYR QD 3.000 . 3.300 2.999 2.999 2.999 . 0 0 "[ ]" 1
189 1 15 TYR H 1 15 TYR QD 4.000 . 5.000 2.440 2.440 2.440 . 0 0 "[ ]" 1
190 1 15 TYR HB3 1 15 TYR QD 2.500 . 2.700 2.354 2.354 2.354 . 0 0 "[ ]" 1
191 1 15 TYR HB2 1 15 TYR QD 2.500 . 2.700 2.490 2.490 2.490 . 0 0 "[ ]" 1
192 1 15 TYR HB3 1 15 TYR QE 4.000 . 5.000 4.428 4.428 4.428 . 0 0 "[ ]" 1
193 1 15 TYR HB2 1 15 TYR QE 4.000 . 5.000 4.463 4.463 4.463 . 0 0 "[ ]" 1
194 1 14 VAL HB 1 15 TYR H 3.000 . 3.300 2.663 2.663 2.663 . 0 0 "[ ]" 1
195 1 14 VAL MG1 1 15 TYR H 4.000 . 5.000 3.912 3.912 3.912 . 0 0 "[ ]" 1
196 1 14 VAL MG2 1 15 TYR H 4.000 . 5.000 3.424 3.424 3.424 . 0 0 "[ ]" 1
197 1 14 VAL HA 1 15 TYR QD 4.000 . 5.000 3.430 3.430 3.430 . 0 0 "[ ]" 1
198 1 15 TYR HB3 1 26 LEU MD2 3.000 . 3.300 2.333 2.333 2.333 . 0 0 "[ ]" 1
199 1 15 TYR HB2 1 26 LEU MD2 3.000 . 3.300 2.541 2.541 2.541 . 0 0 "[ ]" 1
200 1 7 ILE MG 1 15 TYR HB3 3.000 . 3.300 3.335 3.335 3.335 0.035 1 0 "[ ]" 1
201 1 7 ILE MG 1 15 TYR HB2 3.000 . 3.300 2.026 2.026 2.026 . 0 0 "[ ]" 1
202 1 8 ALA HA 1 15 TYR QD 4.000 . 5.000 4.147 4.147 4.147 . 0 0 "[ ]" 1
203 1 15 TYR QD 1 26 LEU MD1 3.000 . 3.300 2.648 2.648 2.648 . 0 0 "[ ]" 1
204 1 15 TYR QD 1 26 LEU MD2 3.000 . 3.300 2.383 2.383 2.383 . 0 0 "[ ]" 1
205 1 7 ILE QG 1 15 TYR QD 4.000 . 5.000 2.072 2.072 2.072 . 0 0 "[ ]" 1
206 1 7 ILE MG 1 15 TYR QD 2.500 . 2.700 1.776 1.776 1.776 0.024 1 0 "[ ]" 1
207 1 9 LYS H 1 15 TYR QD 4.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
208 1 8 ALA HA 1 15 TYR QE 4.000 . 5.000 4.598 4.598 4.598 . 0 0 "[ ]" 1
209 1 9 LYS HA 1 15 TYR QE 3.000 . 3.300 3.043 3.043 3.043 . 0 0 "[ ]" 1
210 1 15 TYR QE 1 26 LEU MD1 3.000 . 3.300 2.403 2.403 2.403 . 0 0 "[ ]" 1
211 1 15 TYR QE 1 26 LEU MD2 3.000 . 3.300 3.124 3.124 3.124 . 0 0 "[ ]" 1
212 1 7 ILE HB 1 15 TYR QE 4.000 . 5.000 4.871 4.871 4.871 . 0 0 "[ ]" 1
213 1 7 ILE HG13 1 15 TYR QE 4.000 . 5.000 3.243 3.243 3.243 . 0 0 "[ ]" 1
214 1 7 ILE HG12 1 15 TYR QE 4.000 . 5.000 1.946 1.946 1.946 . 0 0 "[ ]" 1
215 1 7 ILE MG 1 15 TYR QE 3.000 . 3.300 3.349 3.349 3.349 0.049 1 0 "[ ]" 1
216 1 7 ILE MD 1 15 TYR QE 4.000 . 5.000 2.794 2.794 2.794 . 0 0 "[ ]" 1
217 1 7 ILE HA 1 15 TYR QE 4.000 . 5.000 4.994 4.994 4.994 . 0 0 "[ ]" 1
218 1 8 ALA H 1 15 TYR QE 4.000 . 5.000 3.938 3.938 3.938 . 0 0 "[ ]" 1
219 1 9 LYS H 1 15 TYR QE 4.000 . 5.000 4.718 4.718 4.718 . 0 0 "[ ]" 1
220 1 9 LYS QB 1 15 TYR QE 4.000 . 5.000 3.965 3.965 3.965 . 0 0 "[ ]" 1
221 1 9 LYS QG 1 15 TYR QE 4.000 . 5.000 4.421 4.421 4.421 . 0 0 "[ ]" 1
222 1 9 LYS QE 1 15 TYR QE 4.000 . 5.000 2.712 2.712 2.712 . 0 0 "[ ]" 1
223 1 9 LYS QD 1 15 TYR QE 3.000 . 3.300 2.846 2.846 2.846 . 0 0 "[ ]" 1
224 1 9 LYS QB 1 15 TYR QD 4.000 . 5.000 4.003 4.003 4.003 . 0 0 "[ ]" 1
225 1 9 LYS QG 1 15 TYR QD 4.000 . 5.000 4.746 4.746 4.746 . 0 0 "[ ]" 1
226 1 7 ILE MD 1 15 TYR QD 4.000 . 5.000 3.122 3.122 3.122 . 0 0 "[ ]" 1
227 1 15 TYR QD 1 26 LEU HG 4.000 . 5.000 4.586 4.586 4.586 . 0 0 "[ ]" 1
228 1 15 TYR QD 1 22 TYR QE 4.000 . 5.000 2.473 2.473 2.473 . 0 0 "[ ]" 1
229 1 16 GLU H 1 16 GLU QB 2.500 . 2.700 2.521 2.521 2.521 . 0 0 "[ ]" 1
230 1 16 GLU H 1 16 GLU QG 4.000 . 5.000 1.847 1.847 1.847 . 0 0 "[ ]" 1
231 1 15 TYR HA 1 16 GLU H 2.500 . 2.700 2.382 2.382 2.382 . 0 0 "[ ]" 1
232 1 15 TYR QD 1 16 GLU H 4.000 . 5.000 4.760 4.760 4.760 . 0 0 "[ ]" 1
233 1 14 VAL MG2 1 16 GLU H 4.000 . 5.000 3.311 3.311 3.311 . 0 0 "[ ]" 1
234 1 14 VAL HB 1 16 GLU H 4.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
235 1 14 VAL MG2 1 16 GLU HA 4.000 . 5.000 3.260 3.260 3.260 . 0 0 "[ ]" 1
236 1 16 GLU HA 1 46 ALA MB 4.000 . 5.000 4.495 4.495 4.495 . 0 0 "[ ]" 1
237 1 17 CYS HA 1 17 CYS QB 2.500 . 2.700 2.204 2.204 2.204 . 0 0 "[ ]" 1
238 1 16 GLU QB 1 17 CYS H 3.000 . 3.300 3.336 3.336 3.336 0.036 1 0 "[ ]" 1
239 1 17 CYS H 1 46 ALA HA 3.000 . 4.000 4.036 4.036 4.036 0.036 1 0 "[ ]" 1
240 1 17 CYS H 1 45 ASN HB3 4.000 . 5.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
241 1 17 CYS H 1 45 ASN HB2 4.000 . 5.000 4.566 4.566 4.566 . 0 0 "[ ]" 1
242 1 18 PHE H 1 18 PHE HB3 3.000 . 3.300 3.026 3.026 3.026 . 0 0 "[ ]" 1
243 1 18 PHE H 1 18 PHE HB2 3.000 . 3.300 2.561 2.561 2.561 . 0 0 "[ ]" 1
244 1 18 PHE H 1 18 PHE QD 4.000 . 5.000 4.258 4.258 4.258 . 0 0 "[ ]" 1
245 1 18 PHE HA 1 18 PHE QD 4.000 . 5.000 1.984 1.984 1.984 . 0 0 "[ ]" 1
246 1 18 PHE HB3 1 18 PHE QD 2.500 . 2.700 2.779 2.779 2.779 0.079 1 0 "[ ]" 1
247 1 18 PHE HB2 1 18 PHE QD 2.500 . 2.700 2.417 2.417 2.417 . 0 0 "[ ]" 1
248 1 18 PHE QB 1 18 PHE QE 4.000 . 5.000 4.001 4.001 4.001 . 0 0 "[ ]" 1
249 1 17 CYS HA 1 18 PHE H 3.000 . 3.300 2.558 2.558 2.558 . 0 0 "[ ]" 1
250 1 17 CYS QB 1 18 PHE H 3.000 . 3.300 2.328 2.328 2.328 . 0 0 "[ ]" 1
251 1 18 PHE QD 1 19 ARG QG 4.000 . 5.000 3.539 3.539 3.539 . 0 0 "[ ]" 1
252 1 19 ARG H 1 19 ARG QG 4.000 . 5.000 3.146 3.146 3.146 . 0 0 "[ ]" 1
253 1 19 ARG HA 1 19 ARG QB 2.500 . 2.700 2.417 2.417 2.417 . 0 0 "[ ]" 1
254 1 19 ARG HA 1 19 ARG QG 3.000 . 3.300 2.231 2.231 2.231 . 0 0 "[ ]" 1
255 1 19 ARG HA 1 19 ARG QD 4.000 . 5.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
256 1 19 ARG HB3 1 19 ARG QD 3.000 . 3.300 2.318 2.318 2.318 . 0 0 "[ ]" 1
257 1 19 ARG HB2 1 19 ARG QD 3.000 . 3.300 2.546 2.546 2.546 . 0 0 "[ ]" 1
258 1 18 PHE H 1 19 ARG H 3.000 . 3.300 1.874 1.874 1.874 . 0 0 "[ ]" 1
259 1 20 ASP H 1 20 ASP HA 3.000 . 3.300 2.826 2.826 2.826 . 0 0 "[ ]" 1
260 1 20 ASP H 1 20 ASP HB3 3.000 . 3.300 3.290 3.290 3.290 . 0 0 "[ ]" 1
261 1 20 ASP H 1 20 ASP HB2 3.000 . 3.300 1.953 1.953 1.953 . 0 0 "[ ]" 1
262 1 19 ARG HA 1 20 ASP H 2.500 . 2.700 2.336 2.336 2.336 . 0 0 "[ ]" 1
263 1 19 ARG QB 1 20 ASP H 3.000 . 3.300 2.848 2.848 2.848 . 0 0 "[ ]" 1
264 1 19 ARG QD 1 20 ASP H 4.000 . 5.000 4.627 4.627 4.627 . 0 0 "[ ]" 1
265 1 20 ASP HA 1 23 CYS QB 4.000 . 5.000 3.175 3.175 3.175 . 0 0 "[ ]" 1
266 1 21 ALA H 1 21 ALA HA 3.000 . 3.300 2.839 2.839 2.839 . 0 0 "[ ]" 1
267 1 21 ALA H 1 21 ALA MB 2.500 . 2.700 1.921 1.921 1.921 . 0 0 "[ ]" 1
268 1 20 ASP HA 1 21 ALA H 4.000 . 5.000 3.499 3.499 3.499 . 0 0 "[ ]" 1
269 1 20 ASP H 1 21 ALA H 4.000 . 5.000 2.742 2.742 2.742 . 0 0 "[ ]" 1
270 1 20 ASP HB3 1 21 ALA H 3.000 . 3.300 3.296 3.296 3.296 . 0 0 "[ ]" 1
271 1 20 ASP HB2 1 21 ALA H 3.000 . 3.300 3.280 3.280 3.280 . 0 0 "[ ]" 1
272 1 19 ARG HB3 1 21 ALA H 3.000 . 3.300 2.616 2.616 2.616 . 0 0 "[ ]" 1
273 1 19 ARG HB2 1 21 ALA H 3.000 . 3.300 3.289 3.289 3.289 . 0 0 "[ ]" 1
274 1 19 ARG QG 1 21 ALA H 4.000 . 5.000 4.640 4.640 4.640 . 0 0 "[ ]" 1
275 1 19 ARG QD 1 21 ALA H 4.000 . 5.000 4.358 4.358 4.358 . 0 0 "[ ]" 1
276 1 19 ARG QD 1 21 ALA MB 4.000 . 5.000 3.475 3.475 3.475 . 0 0 "[ ]" 1
277 1 21 ALA HA 1 24 ASN HB3 3.000 . 3.300 3.035 3.035 3.035 . 0 0 "[ ]" 1
278 1 21 ALA HA 1 24 ASN HB2 3.000 . 3.300 3.116 3.116 3.116 . 0 0 "[ ]" 1
279 1 22 TYR H 1 22 TYR HA 3.000 . 3.300 2.770 2.770 2.770 . 0 0 "[ ]" 1
280 1 22 TYR H 1 22 TYR HB3 2.500 . 2.700 2.710 2.710 2.710 0.010 1 0 "[ ]" 1
281 1 22 TYR H 1 22 TYR HB2 2.500 . 2.700 2.240 2.240 2.240 . 0 0 "[ ]" 1
282 1 22 TYR HA 1 22 TYR HB3 3.000 . 3.300 3.030 3.030 3.030 . 0 0 "[ ]" 1
283 1 22 TYR HA 1 22 TYR HB2 3.000 . 3.300 2.541 2.541 2.541 . 0 0 "[ ]" 1
284 1 22 TYR HA 1 22 TYR QD 2.500 . 2.700 2.714 2.714 2.714 0.014 1 0 "[ ]" 1
285 1 22 TYR H 1 22 TYR QD 4.000 . 5.000 4.038 4.038 4.038 . 0 0 "[ ]" 1
286 1 22 TYR HA 1 22 TYR QE 4.000 . 5.000 4.460 4.460 4.460 . 0 0 "[ ]" 1
287 1 22 TYR HB3 1 22 TYR QD 2.500 . 2.700 2.368 2.368 2.368 . 0 0 "[ ]" 1
288 1 22 TYR HB2 1 22 TYR QD 2.500 . 2.700 2.473 2.473 2.473 . 0 0 "[ ]" 1
289 1 22 TYR HB3 1 22 TYR QE 4.000 . 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 1
290 1 22 TYR HB2 1 22 TYR QE 4.000 . 5.000 4.467 4.467 4.467 . 0 0 "[ ]" 1
291 1 21 ALA H 1 22 TYR H 3.000 . 3.500 2.861 2.861 2.861 . 0 0 "[ ]" 1
292 1 21 ALA HA 1 22 TYR H 3.000 . 4.000 3.590 3.590 3.590 . 0 0 "[ ]" 1
293 1 21 ALA MB 1 22 TYR H 3.000 . 3.300 2.447 2.447 2.447 . 0 0 "[ ]" 1
294 1 22 TYR QD 1 23 CYS HA 3.000 . 3.300 3.046 3.046 3.046 . 0 0 "[ ]" 1
295 1 22 TYR QE 1 23 CYS HA 4.000 . 5.000 4.520 4.520 4.520 . 0 0 "[ ]" 1
296 1 20 ASP H 1 22 TYR H 4.000 . 5.000 4.773 4.773 4.773 . 0 0 "[ ]" 1
297 1 19 ARG HA 1 22 TYR H 4.000 . 5.000 4.979 4.979 4.979 . 0 0 "[ ]" 1
298 1 22 TYR HA 1 25 GLU QB 4.000 . 5.000 3.088 3.088 3.088 . 0 0 "[ ]" 1
299 1 19 ARG HB3 1 22 TYR H 4.000 . 5.000 3.952 3.952 3.952 . 0 0 "[ ]" 1
300 1 19 ARG HB2 1 22 TYR H 4.000 . 5.000 3.096 3.096 3.096 . 0 0 "[ ]" 1
301 1 19 ARG QG 1 22 TYR H 4.000 . 5.000 4.986 4.986 4.986 . 0 0 "[ ]" 1
302 1 17 CYS HA 1 22 TYR QD 4.000 . 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
303 1 22 TYR QD 1 26 LEU QB 4.000 . 5.000 3.554 3.554 3.554 . 0 0 "[ ]" 1
304 1 22 TYR QD 1 26 LEU MD1 4.000 . 5.000 4.600 4.600 4.600 . 0 0 "[ ]" 1
305 1 22 TYR QD 1 26 LEU MD2 4.000 . 5.000 3.598 3.598 3.598 . 0 0 "[ ]" 1
306 1 17 CYS HA 1 22 TYR QE 4.000 . 5.000 4.278 4.278 4.278 . 0 0 "[ ]" 1
307 1 17 CYS QB 1 22 TYR QE 4.000 . 5.000 3.491 3.491 3.491 . 0 0 "[ ]" 1
308 1 22 TYR QE 1 26 LEU QB 4.000 . 5.000 3.463 3.463 3.463 . 0 0 "[ ]" 1
309 1 22 TYR QE 1 26 LEU MD1 3.000 . 3.300 3.288 3.288 3.288 . 0 0 "[ ]" 1
310 1 22 TYR QE 1 26 LEU MD2 3.000 . 3.300 2.661 2.661 2.661 . 0 0 "[ ]" 1
311 1 15 TYR HB3 1 22 TYR QE 4.000 . 5.000 2.480 2.480 2.480 . 0 0 "[ ]" 1
312 1 15 TYR HB2 1 22 TYR QE 4.000 . 5.000 4.125 4.125 4.125 . 0 0 "[ ]" 1
313 1 15 TYR HB3 1 22 TYR QD 4.000 . 5.000 3.845 3.845 3.845 . 0 0 "[ ]" 1
314 1 15 TYR HB2 1 22 TYR QD 4.000 . 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
315 1 23 CYS H 1 23 CYS HA 3.000 . 3.300 2.757 2.757 2.757 . 0 0 "[ ]" 1
316 1 23 CYS H 1 23 CYS HB3 3.000 . 3.300 3.274 3.274 3.274 . 0 0 "[ ]" 1
317 1 23 CYS H 1 23 CYS HB2 3.000 . 3.300 1.975 1.975 1.975 . 0 0 "[ ]" 1
318 1 23 CYS HA 1 23 CYS HB3 3.000 . 3.300 2.875 2.875 2.875 . 0 0 "[ ]" 1
319 1 23 CYS HA 1 23 CYS HB2 3.000 . 3.300 2.835 2.835 2.835 . 0 0 "[ ]" 1
320 1 22 TYR H 1 23 CYS H 3.000 . 3.300 3.204 3.204 3.204 . 0 0 "[ ]" 1
321 1 22 TYR HA 1 23 CYS H 3.000 . 4.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
322 1 22 TYR HB3 1 23 CYS H 3.000 . 3.300 1.873 1.873 1.873 . 0 0 "[ ]" 1
323 1 22 TYR HB2 1 23 CYS H 3.000 . 3.300 3.395 3.395 3.395 0.095 1 0 "[ ]" 1
324 1 20 ASP HA 1 23 CYS H 4.000 . 5.000 3.931 3.931 3.931 . 0 0 "[ ]" 1
325 1 21 ALA H 1 23 CYS H 4.000 . 5.000 4.859 4.859 4.859 . 0 0 "[ ]" 1
326 1 23 CYS H 1 36 TYR HA 4.000 . 5.000 4.675 4.675 4.675 . 0 0 "[ ]" 1
327 1 21 ALA MB 1 23 CYS H 4.000 . 5.000 4.858 4.858 4.858 . 0 0 "[ ]" 1
328 1 23 CYS HA 1 26 LEU HB3 3.000 . 3.300 2.398 2.398 2.398 . 0 0 "[ ]" 1
329 1 23 CYS HA 1 26 LEU HB2 3.000 . 3.300 3.050 3.050 3.050 . 0 0 "[ ]" 1
330 1 23 CYS HA 1 26 LEU HG 4.000 . 5.000 4.838 4.838 4.838 . 0 0 "[ ]" 1
331 1 23 CYS HA 1 26 LEU MD2 3.000 . 3.300 3.270 3.270 3.270 . 0 0 "[ ]" 1
332 1 24 ASN H 1 24 ASN HA 3.000 . 3.300 2.764 2.764 2.764 . 0 0 "[ ]" 1
333 1 24 ASN H 1 24 ASN HB3 2.500 . 2.700 2.712 2.712 2.712 0.012 1 0 "[ ]" 1
334 1 24 ASN H 1 24 ASN HB2 2.500 . 2.700 2.237 2.237 2.237 . 0 0 "[ ]" 1
335 1 24 ASN HA 1 24 ASN HB3 3.000 . 3.300 3.033 3.033 3.033 . 0 0 "[ ]" 1
336 1 24 ASN HA 1 24 ASN HB2 3.000 . 3.300 2.543 2.543 2.543 . 0 0 "[ ]" 1
337 1 24 ASN HA 1 24 ASN HD21 4.000 . 5.000 3.281 3.281 3.281 . 0 0 "[ ]" 1
338 1 24 ASN HA 1 24 ASN HD22 4.000 . 5.000 3.953 3.953 3.953 . 0 0 "[ ]" 1
339 1 24 ASN H 1 24 ASN QD 4.000 . 5.000 4.511 4.511 4.511 . 0 0 "[ ]" 1
340 1 24 ASN QB 1 24 ASN QD 2.500 . 2.700 2.486 2.486 2.486 . 0 0 "[ ]" 1
341 1 23 CYS H 1 24 ASN H 3.000 . 3.300 3.106 3.106 3.106 . 0 0 "[ ]" 1
342 1 23 CYS HA 1 24 ASN H 4.000 . 5.000 3.598 3.598 3.598 . 0 0 "[ ]" 1
343 1 23 CYS HB3 1 24 ASN H 3.000 . 3.300 2.519 2.519 2.519 . 0 0 "[ ]" 1
344 1 23 CYS HB2 1 24 ASN H 3.000 . 3.300 3.017 3.017 3.017 . 0 0 "[ ]" 1
345 1 24 ASN HD21 1 25 GLU HA 4.000 . 5.000 3.017 3.017 3.017 . 0 0 "[ ]" 1
346 1 24 ASN HD22 1 25 GLU HA 4.000 . 5.000 4.553 4.553 4.553 . 0 0 "[ ]" 1
347 1 24 ASN QD 1 28 THR HB 4.000 . 5.000 4.253 4.253 4.253 . 0 0 "[ ]" 1
348 1 21 ALA HA 1 24 ASN H 4.000 . 5.000 3.753 3.753 3.753 . 0 0 "[ ]" 1
349 1 24 ASN QD 1 35 GLY H 4.000 . 5.000 4.549 4.549 4.549 . 0 0 "[ ]" 1
350 1 24 ASN HA 1 27 CYS QB 3.000 . 3.300 3.308 3.308 3.308 0.008 1 0 "[ ]" 1
351 1 24 ASN HD21 1 28 THR MG 4.000 . 5.000 2.599 2.599 2.599 . 0 0 "[ ]" 1
352 1 24 ASN HD22 1 28 THR MG 4.000 . 5.000 2.695 2.695 2.695 . 0 0 "[ ]" 1
353 1 24 ASN HA 1 28 THR MG 4.000 . 5.000 3.075 3.075 3.075 . 0 0 "[ ]" 1
354 1 25 GLU H 1 25 GLU HA 3.000 . 3.300 2.886 2.886 2.886 . 0 0 "[ ]" 1
355 1 25 GLU H 1 25 GLU QB 2.500 . 2.700 1.927 1.927 1.927 . 0 0 "[ ]" 1
356 1 25 GLU H 1 25 GLU QG 4.000 . 5.000 3.511 3.511 3.511 . 0 0 "[ ]" 1
357 1 25 GLU HA 1 25 GLU QB 2.500 . 2.700 2.549 2.549 2.549 . 0 0 "[ ]" 1
358 1 24 ASN H 1 25 GLU H 3.000 . 3.300 2.987 2.987 2.987 . 0 0 "[ ]" 1
359 1 24 ASN HA 1 25 GLU H 3.000 . 4.000 3.573 3.573 3.573 . 0 0 "[ ]" 1
360 1 23 CYS H 1 25 GLU H 4.000 . 5.000 4.487 4.487 4.487 . 0 0 "[ ]" 1
361 1 22 TYR HA 1 25 GLU H 3.000 . 4.000 3.769 3.769 3.769 . 0 0 "[ ]" 1
362 1 21 ALA HA 1 25 GLU H 4.000 . 5.000 4.550 4.550 4.550 . 0 0 "[ ]" 1
363 1 21 ALA MB 1 25 GLU H 4.000 . 5.000 4.863 4.863 4.863 . 0 0 "[ ]" 1
364 1 25 GLU HA 1 28 THR MG 4.000 . 5.000 3.789 3.789 3.789 . 0 0 "[ ]" 1
365 1 26 LEU H 1 26 LEU HA 3.000 . 3.300 2.874 2.874 2.874 . 0 0 "[ ]" 1
366 1 26 LEU H 1 26 LEU HB3 2.500 . 2.700 2.554 2.554 2.554 . 0 0 "[ ]" 1
367 1 26 LEU H 1 26 LEU HB2 2.500 . 2.700 2.326 2.326 2.326 . 0 0 "[ ]" 1
368 1 26 LEU H 1 26 LEU HG 4.000 . 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1
369 1 26 LEU H 1 26 LEU MD1 4.000 . 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
370 1 26 LEU H 1 26 LEU MD2 4.000 . 5.000 4.210 4.210 4.210 . 0 0 "[ ]" 1
371 1 26 LEU HA 1 26 LEU HB3 3.000 . 3.300 3.034 3.034 3.034 . 0 0 "[ ]" 1
372 1 26 LEU HA 1 26 LEU HB2 3.000 . 3.300 2.536 2.536 2.536 . 0 0 "[ ]" 1
373 1 26 LEU HA 1 26 LEU HG 4.000 . 5.000 2.804 2.804 2.804 . 0 0 "[ ]" 1
374 1 26 LEU HA 1 26 LEU MD1 4.000 . 5.000 1.874 1.874 1.874 . 0 0 "[ ]" 1
375 1 26 LEU HA 1 26 LEU MD2 4.000 . 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1
376 1 25 GLU H 1 26 LEU H 3.000 . 3.300 2.645 2.645 2.645 . 0 0 "[ ]" 1
377 1 25 GLU HA 1 26 LEU H 3.000 . 4.000 3.577 3.577 3.577 . 0 0 "[ ]" 1
378 1 25 GLU QB 1 26 LEU H 3.000 . 3.300 2.640 2.640 2.640 . 0 0 "[ ]" 1
379 1 24 ASN H 1 26 LEU H 4.000 . 5.000 4.295 4.295 4.295 . 0 0 "[ ]" 1
380 1 23 CYS HA 1 26 LEU H 3.000 . 3.500 3.166 3.166 3.166 . 0 0 "[ ]" 1
381 1 22 TYR HA 1 26 LEU H 4.000 . 5.000 4.449 4.449 4.449 . 0 0 "[ ]" 1
382 1 26 LEU HA 1 29 LYS QB 4.000 . 5.000 2.365 2.365 2.365 . 0 0 "[ ]" 1
383 1 26 LEU HA 1 29 LYS QD 4.000 . 5.000 3.261 3.261 3.261 . 0 0 "[ ]" 1
384 1 26 LEU HA 1 29 LYS QG 4.000 . 5.000 3.710 3.710 3.710 . 0 0 "[ ]" 1
385 1 27 CYS H 1 27 CYS HA 3.000 . 3.300 2.730 2.730 2.730 . 0 0 "[ ]" 1
386 1 27 CYS H 1 27 CYS QB 2.500 . 2.700 2.014 2.014 2.014 . 0 0 "[ ]" 1
387 1 27 CYS HA 1 27 CYS QB 2.500 . 2.700 2.474 2.474 2.474 . 0 0 "[ ]" 1
388 1 26 LEU H 1 27 CYS H 3.000 . 3.300 3.061 3.061 3.061 . 0 0 "[ ]" 1
389 1 26 LEU HA 1 27 CYS H 3.000 . 4.000 3.584 3.584 3.584 . 0 0 "[ ]" 1
390 1 26 LEU QB 1 27 CYS H 4.000 . 5.000 1.865 1.865 1.865 . 0 0 "[ ]" 1
391 1 26 LEU MD1 1 27 CYS H 4.000 . 5.000 4.247 4.247 4.247 . 0 0 "[ ]" 1
392 1 26 LEU MD2 1 27 CYS H 4.000 . 5.000 3.417 3.417 3.417 . 0 0 "[ ]" 1
393 1 24 ASN HA 1 27 CYS H 4.000 . 5.000 4.490 4.490 4.490 . 0 0 "[ ]" 1
394 1 23 CYS HA 1 27 CYS H 4.000 . 5.000 3.327 3.327 3.327 . 0 0 "[ ]" 1
395 1 25 GLU H 1 27 CYS H 4.000 . 5.000 4.890 4.890 4.890 . 0 0 "[ ]" 1
396 1 27 CYS H 1 49 CYS HB3 4.000 . 5.000 5.180 5.180 5.180 0.180 1 0 "[ ]" 1
397 1 27 CYS H 1 49 CYS HB2 4.000 . 5.000 3.515 3.515 3.515 . 0 0 "[ ]" 1
398 1 27 CYS HA 1 30 ASN HB3 4.000 . 5.000 4.606 4.606 4.606 . 0 0 "[ ]" 1
399 1 27 CYS HA 1 30 ASN HB2 4.000 . 5.000 3.030 3.030 3.030 . 0 0 "[ ]" 1
400 1 27 CYS QB 1 32 ALA MB 3.000 . 3.300 2.928 2.928 2.928 . 0 0 "[ ]" 1
401 1 27 CYS QB 1 52 LEU MD1 4.000 . 5.000 4.172 4.172 4.172 . 0 0 "[ ]" 1
402 1 28 THR H 1 28 THR HA 3.000 . 3.300 2.833 2.833 2.833 . 0 0 "[ ]" 1
403 1 28 THR H 1 28 THR MG 3.000 . 3.300 2.012 2.012 2.012 . 0 0 "[ ]" 1
404 1 28 THR HA 1 28 THR HB 3.000 . 3.300 2.486 2.486 2.486 . 0 0 "[ ]" 1
405 1 27 CYS H 1 28 THR H 3.000 . 3.300 3.227 3.227 3.227 . 0 0 "[ ]" 1
406 1 27 CYS HA 1 28 THR H 3.000 . 4.000 3.607 3.607 3.607 . 0 0 "[ ]" 1
407 1 27 CYS QB 1 28 THR H 3.000 . 3.300 2.059 2.059 2.059 . 0 0 "[ ]" 1
408 1 25 GLU HA 1 28 THR H 4.000 . 5.000 4.321 4.321 4.321 . 0 0 "[ ]" 1
409 1 24 ASN HA 1 28 THR H 4.000 . 5.000 3.771 3.771 3.771 . 0 0 "[ ]" 1
410 1 26 LEU H 1 28 THR H 4.000 . 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1
411 1 28 THR HA 1 32 ALA MB 4.000 . 5.000 2.980 2.980 2.980 . 0 0 "[ ]" 1
412 1 29 LYS H 1 29 LYS HA 3.000 . 3.300 2.834 2.834 2.834 . 0 0 "[ ]" 1
413 1 29 LYS H 1 29 LYS HB3 3.000 . 3.300 3.355 3.355 3.355 0.055 1 0 "[ ]" 1
414 1 29 LYS H 1 29 LYS HB2 3.000 . 3.300 1.975 1.975 1.975 . 0 0 "[ ]" 1
415 1 29 LYS HA 1 29 LYS HB3 2.500 . 2.700 2.736 2.736 2.736 0.036 1 0 "[ ]" 1
416 1 29 LYS HA 1 29 LYS HB2 2.500 . 2.700 2.911 2.911 2.911 0.211 1 0 "[ ]" 1
417 1 29 LYS HA 1 29 LYS QD 4.000 . 5.000 3.724 3.724 3.724 . 0 0 "[ ]" 1
418 1 28 THR H 1 29 LYS H 3.000 . 3.300 2.795 2.795 2.795 . 0 0 "[ ]" 1
419 1 28 THR MG 1 29 LYS H 4.000 . 5.000 3.846 3.846 3.846 . 0 0 "[ ]" 1
420 1 27 CYS H 1 29 LYS H 4.000 . 5.000 4.266 4.266 4.266 . 0 0 "[ ]" 1
421 1 26 LEU HA 1 29 LYS H 4.000 . 5.000 3.587 3.587 3.587 . 0 0 "[ ]" 1
422 1 25 GLU HA 1 29 LYS H 4.000 . 5.000 4.003 4.003 4.003 . 0 0 "[ ]" 1
423 1 30 ASN H 1 30 ASN QB 2.500 . 2.700 2.104 2.104 2.104 . 0 0 "[ ]" 1
424 1 30 ASN H 1 30 ASN HD21 4.000 . 5.000 2.378 2.378 2.378 . 0 0 "[ ]" 1
425 1 30 ASN H 1 30 ASN HD22 4.000 . 5.000 3.828 3.828 3.828 . 0 0 "[ ]" 1
426 1 30 ASN HA 1 30 ASN QD 4.000 . 5.000 3.428 3.428 3.428 . 0 0 "[ ]" 1
427 1 30 ASN HB3 1 30 ASN QD 3.000 . 3.300 3.330 3.330 3.330 0.030 1 0 "[ ]" 1
428 1 30 ASN HB2 1 30 ASN QD 3.000 . 3.300 2.316 2.316 2.316 . 0 0 "[ ]" 1
429 1 29 LYS H 1 30 ASN H 3.000 . 3.300 2.752 2.752 2.752 . 0 0 "[ ]" 1
430 1 29 LYS HA 1 30 ASN H 3.000 . 4.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
431 1 29 LYS HB3 1 30 ASN H 3.000 . 3.300 3.169 3.169 3.169 . 0 0 "[ ]" 1
432 1 29 LYS HB2 1 30 ASN H 3.000 . 3.300 2.932 2.932 2.932 . 0 0 "[ ]" 1
433 1 29 LYS HB3 1 30 ASN HD21 4.000 . 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 1
434 1 29 LYS HB2 1 30 ASN HD21 4.000 . 5.000 3.532 3.532 3.532 . 0 0 "[ ]" 1
435 1 29 LYS HB3 1 30 ASN HD22 4.000 . 5.000 4.257 4.257 4.257 . 0 0 "[ ]" 1
436 1 29 LYS HB2 1 30 ASN HD22 4.000 . 5.000 4.510 4.510 4.510 . 0 0 "[ ]" 1
437 1 29 LYS QG 1 30 ASN QD 4.000 . 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1
438 1 29 LYS QG 1 30 ASN H 4.000 . 5.000 4.405 4.405 4.405 . 0 0 "[ ]" 1
439 1 27 CYS HA 1 30 ASN H 3.000 . 3.500 3.609 3.609 3.609 0.109 1 0 "[ ]" 1
440 1 26 LEU HA 1 30 ASN H 4.000 . 5.000 4.347 4.347 4.347 . 0 0 "[ ]" 1
441 1 30 ASN HB3 1 56 VAL MG1 4.000 . 5.000 3.136 3.136 3.136 . 0 0 "[ ]" 1
442 1 30 ASN HB2 1 56 VAL MG2 4.000 . 5.000 3.476 3.476 3.476 . 0 0 "[ ]" 1
443 1 30 ASN HB3 1 56 VAL MG2 4.000 . 5.000 2.058 2.058 2.058 . 0 0 "[ ]" 1
444 1 30 ASN HB2 1 56 VAL MG1 4.000 . 5.000 3.867 3.867 3.867 . 0 0 "[ ]" 1
445 1 30 ASN HB3 1 52 LEU MD1 4.000 . 5.000 2.035 2.035 2.035 . 0 0 "[ ]" 1
446 1 30 ASN HB2 1 52 LEU MD1 4.000 . 5.000 2.298 2.298 2.298 . 0 0 "[ ]" 1
447 1 7 ILE MD 1 30 ASN HB3 4.000 . 5.000 4.297 4.297 4.297 . 0 0 "[ ]" 1
448 1 7 ILE MD 1 30 ASN HB2 4.000 . 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 1
449 1 26 LEU MD1 1 30 ASN HD21 3.000 . 3.300 3.318 3.318 3.318 0.018 1 0 "[ ]" 1
450 1 26 LEU MD1 1 30 ASN HD22 3.000 . 3.300 2.778 2.778 2.778 . 0 0 "[ ]" 1
451 1 30 ASN HD21 1 52 LEU MD1 4.000 . 5.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
452 1 30 ASN HD22 1 52 LEU MD1 4.000 . 5.000 4.269 4.269 4.269 . 0 0 "[ ]" 1
453 1 30 ASN H 1 56 VAL QG 4.000 . 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 1
454 1 7 ILE MD 1 30 ASN HD21 4.000 . 5.000 3.093 3.093 3.093 . 0 0 "[ ]" 1
455 1 7 ILE MD 1 30 ASN HD22 4.000 . 5.000 2.575 2.575 2.575 . 0 0 "[ ]" 1
456 1 7 ILE MD 1 30 ASN H 4.000 . 5.000 4.890 4.890 4.890 . 0 0 "[ ]" 1
457 1 30 ASN H 1 52 LEU MD1 4.000 . 5.000 4.016 4.016 4.016 . 0 0 "[ ]" 1
458 1 27 CYS HA 1 30 ASN HD21 4.000 . 5.000 3.290 3.290 3.290 . 0 0 "[ ]" 1
459 1 27 CYS HA 1 30 ASN HD22 4.000 . 5.000 4.731 4.731 4.731 . 0 0 "[ ]" 1
460 1 26 LEU HA 1 30 ASN HD21 4.000 . 5.000 3.568 3.568 3.568 . 0 0 "[ ]" 1
461 1 26 LEU HA 1 30 ASN HD22 4.000 . 5.000 4.173 4.173 4.173 . 0 0 "[ ]" 1
462 1 27 CYS H 1 30 ASN QD 4.000 . 5.000 4.129 4.129 4.129 . 0 0 "[ ]" 1
463 1 31 GLY H 1 31 GLY HA3 3.000 . 3.300 2.981 2.981 2.981 . 0 0 "[ ]" 1
464 1 31 GLY H 1 31 GLY HA2 3.000 . 3.300 2.458 2.458 2.458 . 0 0 "[ ]" 1
465 1 30 ASN HB3 1 31 GLY H 4.000 . 5.000 3.945 3.945 3.945 . 0 0 "[ ]" 1
466 1 30 ASN HB2 1 31 GLY H 4.000 . 5.000 3.302 3.302 3.302 . 0 0 "[ ]" 1
467 1 30 ASN H 1 31 GLY H 3.000 . 3.300 2.543 2.543 2.543 . 0 0 "[ ]" 1
468 1 29 LYS H 1 31 GLY H 4.000 . 5.000 3.983 3.983 3.983 . 0 0 "[ ]" 1
469 1 29 LYS HB3 1 31 GLY H 4.000 . 5.000 4.889 4.889 4.889 . 0 0 "[ ]" 1
470 1 29 LYS HB2 1 31 GLY H 4.000 . 5.000 4.873 4.873 4.873 . 0 0 "[ ]" 1
471 1 28 THR HA 1 31 GLY H 3.000 . 4.000 3.461 3.461 3.461 . 0 0 "[ ]" 1
472 1 27 CYS HA 1 31 GLY H 4.000 . 5.000 5.038 5.038 5.038 0.038 1 0 "[ ]" 1
473 1 32 ALA H 1 32 ALA HA 3.000 . 3.300 2.956 2.956 2.956 . 0 0 "[ ]" 1
474 1 32 ALA H 1 32 ALA MB 3.000 2.200 3.900 2.178 2.178 2.178 0.022 1 0 "[ ]" 1
475 1 31 GLY HA3 1 32 ALA H 3.000 . 3.300 3.420 3.420 3.420 0.120 1 0 "[ ]" 1
476 1 31 GLY HA2 1 32 ALA H 3.000 . 3.300 2.992 2.992 2.992 . 0 0 "[ ]" 1
477 1 31 GLY H 1 32 ALA H 3.000 . 3.300 1.972 1.972 1.972 . 0 0 "[ ]" 1
478 1 28 THR HA 1 32 ALA H 2.500 . 2.700 2.752 2.752 2.752 0.052 1 0 "[ ]" 1
479 1 30 ASN H 1 32 ALA H 4.000 . 5.000 3.500 3.500 3.500 . 0 0 "[ ]" 1
480 1 30 ASN HB3 1 32 ALA H 4.000 . 5.000 4.280 4.280 4.280 . 0 0 "[ ]" 1
481 1 30 ASN HB2 1 32 ALA H 4.000 . 5.000 3.480 3.480 3.480 . 0 0 "[ ]" 1
482 1 28 THR MG 1 32 ALA H 4.000 . 5.000 4.530 4.530 4.530 . 0 0 "[ ]" 1
483 1 32 ALA H 1 52 LEU MD1 4.000 . 5.000 3.706 3.706 3.706 . 0 0 "[ ]" 1
484 1 32 ALA MB 1 52 LEU MD1 4.000 . 5.000 1.808 1.808 1.808 . 0 0 "[ ]" 1
485 1 32 ALA MB 1 52 LEU MD2 4.000 . 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 1
486 1 32 ALA HA 1 52 LEU MD1 4.000 . 5.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
487 1 32 ALA HA 1 53 PRO HD3 3.000 . 3.300 2.218 2.218 2.218 . 0 0 "[ ]" 1
488 1 32 ALA HA 1 53 PRO HD2 3.000 . 3.300 3.391 3.391 3.391 0.091 1 0 "[ ]" 1
489 1 32 ALA H 1 56 VAL QG 4.000 . 5.000 5.071 5.071 5.071 0.071 1 0 "[ ]" 1
490 1 32 ALA H 1 53 PRO QD 4.000 . 5.000 3.196 3.196 3.196 . 0 0 "[ ]" 1
491 1 27 CYS HA 1 32 ALA H 4.000 . 5.000 4.336 4.336 4.336 . 0 0 "[ ]" 1
492 1 33 SER H 1 33 SER HA 3.000 . 3.300 2.985 2.985 2.985 . 0 0 "[ ]" 1
493 1 33 SER H 1 33 SER HB3 3.000 . 3.300 2.375 2.375 2.375 . 0 0 "[ ]" 1
494 1 33 SER H 1 33 SER HB2 3.000 . 3.300 2.786 2.786 2.786 . 0 0 "[ ]" 1
495 1 33 SER HA 1 33 SER QB 2.500 . 2.700 2.356 2.356 2.356 . 0 0 "[ ]" 1
496 1 32 ALA HA 1 33 SER H 2.500 . 2.700 2.764 2.764 2.764 0.064 1 0 "[ ]" 1
497 1 32 ALA MB 1 33 SER H 2.500 . 2.700 2.089 2.089 2.089 . 0 0 "[ ]" 1
498 1 32 ALA H 1 33 SER H 4.000 . 5.000 4.394 4.394 4.394 . 0 0 "[ ]" 1
499 1 32 ALA MB 1 33 SER HB3 4.000 . 5.000 4.020 4.020 4.020 . 0 0 "[ ]" 1
500 1 32 ALA MB 1 33 SER HB2 4.000 . 5.000 4.422 4.422 4.422 . 0 0 "[ ]" 1
501 1 2 VAL QG 1 33 SER H 4.000 . 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
502 1 33 SER HA 1 34 SER H 4.000 . 5.000 3.600 3.600 3.600 . 0 0 "[ ]" 1
503 1 33 SER H 1 34 SER H 3.000 . 3.300 2.397 2.397 2.397 . 0 0 "[ ]" 1
504 1 33 SER QB 1 34 SER H 3.000 . 5.000 2.252 2.252 2.252 . 0 0 "[ ]" 1
505 1 32 ALA HA 1 34 SER H 4.000 . 5.000 5.068 5.068 5.068 0.068 1 0 "[ ]" 1
506 1 34 SER H 1 49 CYS HA 4.000 . 5.000 5.100 5.100 5.100 0.100 1 0 "[ ]" 1
507 1 34 SER H 1 50 TYR HB3 3.000 . 3.300 3.403 3.403 3.403 0.103 1 0 "[ ]" 1
508 1 34 SER H 1 50 TYR HB2 3.000 . 3.300 3.224 3.224 3.224 . 0 0 "[ ]" 1
509 1 32 ALA MB 1 34 SER H 3.000 . 3.300 3.262 3.262 3.262 . 0 0 "[ ]" 1
510 1 28 THR MG 1 34 SER H 4.000 . 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
511 1 28 THR MG 1 34 SER HA 4.000 . 5.000 2.267 2.267 2.267 . 0 0 "[ ]" 1
512 1 28 THR MG 1 34 SER QB 4.000 . 5.000 3.975 3.975 3.975 . 0 0 "[ ]" 1
513 1 35 GLY H 1 35 GLY HA3 3.000 . 3.300 2.604 2.604 2.604 . 0 0 "[ ]" 1
514 1 34 SER HA 1 35 GLY H 2.500 . 2.700 2.426 2.426 2.426 . 0 0 "[ ]" 1
515 1 34 SER QB 1 35 GLY H 3.000 . 3.300 2.897 2.897 2.897 . 0 0 "[ ]" 1
516 1 24 ASN HA 1 35 GLY H 2.500 . 2.700 1.932 1.932 1.932 . 0 0 "[ ]" 1
517 1 24 ASN HA 1 35 GLY HA3 4.000 . 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
518 1 24 ASN HA 1 35 GLY HA2 4.000 . 5.000 4.680 4.680 4.680 . 0 0 "[ ]" 1
519 1 24 ASN HB3 1 35 GLY H 4.000 . 5.000 4.753 4.753 4.753 . 0 0 "[ ]" 1
520 1 24 ASN HB2 1 35 GLY H 4.000 . 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
521 1 27 CYS QB 1 35 GLY HA3 4.000 . 5.000 2.311 2.311 2.311 . 0 0 "[ ]" 1
522 1 27 CYS QB 1 35 GLY HA2 4.000 . 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1
523 1 27 CYS QB 1 35 GLY H 4.000 . 5.000 3.020 3.020 3.020 . 0 0 "[ ]" 1
524 1 36 TYR H 1 36 TYR HA 3.000 . 3.300 2.962 2.962 2.962 . 0 0 "[ ]" 1
525 1 36 TYR H 1 36 TYR QD 3.000 . 6.000 3.120 3.120 3.120 . 0 0 "[ ]" 1
526 1 36 TYR H 1 36 TYR QE 4.000 . 5.000 4.714 4.714 4.714 . 0 0 "[ ]" 1
527 1 36 TYR HA 1 36 TYR QD 4.000 . 5.000 3.574 3.574 3.574 . 0 0 "[ ]" 1
528 1 36 TYR QB 1 36 TYR QD 2.500 . 2.700 2.150 2.150 2.150 . 0 0 "[ ]" 1
529 1 36 TYR QB 1 36 TYR QE 4.000 . 5.000 3.960 3.960 3.960 . 0 0 "[ ]" 1
530 1 35 GLY HA3 1 36 TYR H 3.000 . 3.300 2.646 2.646 2.646 . 0 0 "[ ]" 1
531 1 36 TYR H 1 49 CYS HA 3.000 . 3.300 3.453 3.453 3.453 0.153 1 0 "[ ]" 1
532 1 20 ASP HA 1 36 TYR HA 3.000 . 3.500 2.710 2.710 2.710 . 0 0 "[ ]" 1
533 1 20 ASP HB3 1 36 TYR HA 4.000 . 5.000 3.904 3.904 3.904 . 0 0 "[ ]" 1
534 1 20 ASP HB2 1 36 TYR HA 4.000 . 5.000 4.725 4.725 4.725 . 0 0 "[ ]" 1
535 1 23 CYS HB3 1 36 TYR H 4.000 . 5.000 2.898 2.898 2.898 . 0 0 "[ ]" 1
536 1 23 CYS HB2 1 36 TYR H 4.000 . 5.000 3.867 3.867 3.867 . 0 0 "[ ]" 1
537 1 23 CYS HB3 1 36 TYR HA 3.000 . 4.000 2.855 2.855 2.855 . 0 0 "[ ]" 1
538 1 23 CYS HB2 1 36 TYR HA 3.000 . 4.000 2.990 2.990 2.990 . 0 0 "[ ]" 1
539 1 36 TYR QD 1 48 TRP QB 4.000 . 5.000 2.908 2.908 2.908 . 0 0 "[ ]" 1
540 1 36 TYR QD 1 48 TRP HD1 3.000 . 3.300 2.176 2.176 2.176 . 0 0 "[ ]" 1
541 1 36 TYR QD 1 38 GLN QB 4.000 . 5.000 4.374 4.374 4.374 . 0 0 "[ ]" 1
542 1 36 TYR QE 1 48 TRP QB 4.000 . 5.000 2.524 2.524 2.524 . 0 0 "[ ]" 1
543 1 36 TYR QE 1 48 TRP HD1 3.000 . 3.300 2.326 2.326 2.326 . 0 0 "[ ]" 1
544 1 36 TYR QE 1 38 GLN HA 2.500 . 2.700 2.616 2.616 2.616 . 0 0 "[ ]" 1
545 1 36 TYR QE 1 38 GLN QB 3.000 . 3.300 2.862 2.862 2.862 . 0 0 "[ ]" 1
546 1 36 TYR QE 1 38 GLN HG3 4.000 . 5.000 4.910 4.910 4.910 . 0 0 "[ ]" 1
547 1 36 TYR QE 1 38 GLN HG2 4.000 . 5.000 4.818 4.818 4.818 . 0 0 "[ ]" 1
548 1 37 CYS H 1 37 CYS QB 3.000 . 3.300 2.207 2.207 2.207 . 0 0 "[ ]" 1
549 1 37 CYS HA 1 37 CYS QB 2.500 . 2.700 2.456 2.456 2.456 . 0 0 "[ ]" 1
550 1 36 TYR HA 1 37 CYS H 2.500 . 2.700 2.622 2.622 2.622 . 0 0 "[ ]" 1
551 1 36 TYR QD 1 37 CYS H 3.000 . 3.300 2.052 2.052 2.052 . 0 0 "[ ]" 1
552 1 36 TYR QB 1 37 CYS H 3.000 . 3.300 2.695 2.695 2.695 . 0 0 "[ ]" 1
553 1 20 ASP HA 1 37 CYS H 2.500 . 3.000 2.760 2.760 2.760 . 0 0 "[ ]" 1
554 1 20 ASP QB 1 37 CYS H 4.000 . 5.000 4.109 4.109 4.109 . 0 0 "[ ]" 1
555 1 23 CYS HB3 1 37 CYS H 4.000 . 5.000 4.872 4.872 4.872 . 0 0 "[ ]" 1
556 1 23 CYS HB2 1 37 CYS H 4.000 . 5.000 4.144 4.144 4.144 . 0 0 "[ ]" 1
557 1 23 CYS QB 1 37 CYS HA 4.000 . 5.000 3.967 3.967 3.967 . 0 0 "[ ]" 1
558 1 20 ASP H 1 37 CYS H 4.000 . 5.000 4.686 4.686 4.686 . 0 0 "[ ]" 1
559 1 38 GLN H 1 38 GLN HB3 3.000 . 3.300 2.530 2.530 2.530 . 0 0 "[ ]" 1
560 1 38 GLN H 1 38 GLN HB2 3.000 . 3.300 3.058 3.058 3.058 . 0 0 "[ ]" 1
561 1 38 GLN H 1 38 GLN QG 4.000 . 5.000 4.025 4.025 4.025 . 0 0 "[ ]" 1
562 1 37 CYS HA 1 38 GLN H 2.500 . 2.700 2.294 2.294 2.294 . 0 0 "[ ]" 1
563 1 38 GLN H 1 47 CYS HA 3.000 . 3.300 3.043 3.043 3.043 . 0 0 "[ ]" 1
564 1 39 TRP H 1 39 TRP HB3 4.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 1
565 1 39 TRP H 1 39 TRP HB2 4.000 . 5.000 2.659 2.659 2.659 . 0 0 "[ ]" 1
566 1 39 TRP HA 1 39 TRP HD1 4.000 . 5.000 4.766 4.766 4.766 . 0 0 "[ ]" 1
567 1 39 TRP HA 1 39 TRP HE3 4.000 . 5.000 2.134 2.134 2.134 . 0 0 "[ ]" 1
568 1 39 TRP QB 1 39 TRP HE3 3.000 . 3.300 3.081 3.081 3.081 . 0 0 "[ ]" 1
569 1 39 TRP H 1 39 TRP HD1 4.000 . 5.000 3.224 3.224 3.224 . 0 0 "[ ]" 1
570 1 39 TRP H 1 39 TRP HE3 3.000 . 4.000 3.886 3.886 3.886 . 0 0 "[ ]" 1
571 1 38 GLN HA 1 39 TRP H 3.000 . 3.300 2.346 2.346 2.346 . 0 0 "[ ]" 1
572 1 38 GLN QB 1 39 TRP H 4.000 . 5.000 4.062 4.062 4.062 . 0 0 "[ ]" 1
573 1 38 GLN QG 1 39 TRP H 4.000 . 5.000 3.753 3.753 3.753 . 0 0 "[ ]" 1
574 1 39 TRP HD1 1 40 ALA MB 4.000 . 5.000 5.102 5.102 5.102 0.102 1 0 "[ ]" 1
575 1 39 TRP HE3 1 45 ASN QD 4.000 . 5.000 2.087 2.087 2.087 . 0 0 "[ ]" 1
576 1 39 TRP HZ3 1 45 ASN QD 4.000 . 5.000 2.771 2.771 2.771 . 0 0 "[ ]" 1
577 1 18 PHE HA 1 39 TRP HZ2 3.000 . 4.000 3.944 3.944 3.944 . 0 0 "[ ]" 1
578 1 36 TYR QE 1 39 TRP H 4.000 . 5.000 4.642 4.642 4.642 . 0 0 "[ ]" 1
579 1 37 CYS QB 1 39 TRP HE1 4.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 1
580 1 40 ALA H 1 40 ALA HA 3.000 . 3.300 2.363 2.363 2.363 . 0 0 "[ ]" 1
581 1 40 ALA H 1 40 ALA MB 3.000 . 3.300 2.828 2.828 2.828 . 0 0 "[ ]" 1
582 1 39 TRP HA 1 40 ALA H 2.500 . 2.700 2.310 2.310 2.310 . 0 0 "[ ]" 1
583 1 39 TRP H 1 40 ALA H 4.000 . 5.000 4.663 4.663 4.663 . 0 0 "[ ]" 1
584 1 39 TRP HB3 1 40 ALA H 4.000 . 5.000 2.976 2.976 2.976 . 0 0 "[ ]" 1
585 1 39 TRP HB2 1 40 ALA H 4.000 . 5.000 3.702 3.702 3.702 . 0 0 "[ ]" 1
586 1 40 ALA H 1 45 ASN HA 3.000 . 3.300 3.099 3.099 3.099 . 0 0 "[ ]" 1
587 1 40 ALA H 1 45 ASN HB3 4.000 . 5.000 5.063 5.063 5.063 0.063 1 0 "[ ]" 1
588 1 41 GLY H 1 41 GLY HA3 3.000 . 3.300 2.969 2.969 2.969 . 0 0 "[ ]" 1
589 1 41 GLY H 1 41 GLY HA2 3.000 . 3.300 2.650 2.650 2.650 . 0 0 "[ ]" 1
590 1 40 ALA HA 1 41 GLY H 3.000 . 3.300 2.198 2.198 2.198 . 0 0 "[ ]" 1
591 1 40 ALA MB 1 41 GLY H 4.000 . 5.000 3.250 3.250 3.250 . 0 0 "[ ]" 1
592 1 40 ALA H 1 41 GLY H 3.000 . 4.000 4.056 4.056 4.056 0.056 1 0 "[ ]" 1
593 1 42 LYS H 1 42 LYS HA 3.000 . 3.300 2.878 2.878 2.878 . 0 0 "[ ]" 1
594 1 42 LYS H 1 42 LYS QB 3.000 . 3.300 2.396 2.396 2.396 . 0 0 "[ ]" 1
595 1 42 LYS H 1 42 LYS QG 3.000 . 3.300 1.866 1.866 1.866 . 0 0 "[ ]" 1
596 1 42 LYS HA 1 42 LYS QB 2.500 . 2.700 2.353 2.353 2.353 . 0 0 "[ ]" 1
597 1 42 LYS HA 1 42 LYS QG 3.000 . 3.300 2.487 2.487 2.487 . 0 0 "[ ]" 1
598 1 41 GLY HA3 1 42 LYS H 3.000 . 3.300 2.453 2.453 2.453 . 0 0 "[ ]" 1
599 1 41 GLY HA2 1 42 LYS H 3.000 . 3.300 2.761 2.761 2.761 . 0 0 "[ ]" 1
600 1 43 TYR H 1 43 TYR QD 3.000 . 6.000 2.667 2.667 2.667 . 0 0 "[ ]" 1
601 1 43 TYR H 1 43 TYR QE 4.000 . 5.000 3.519 3.519 3.519 . 0 0 "[ ]" 1
602 1 43 TYR HA 1 43 TYR QD 3.000 . 3.300 3.547 3.547 3.547 0.247 1 0 "[ ]" 1
603 1 43 TYR HA 1 43 TYR QE 4.000 . 5.000 5.357 5.357 5.357 0.357 1 0 "[ ]" 1
604 1 43 TYR HB3 1 43 TYR QD 2.500 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1
605 1 43 TYR HB2 1 43 TYR QD 2.500 . 2.700 2.481 2.481 2.481 . 0 0 "[ ]" 1
606 1 43 TYR HB3 1 43 TYR QE 4.000 . 5.000 4.394 4.394 4.394 . 0 0 "[ ]" 1
607 1 43 TYR HB2 1 43 TYR QE 4.000 . 5.000 4.458 4.458 4.458 . 0 0 "[ ]" 1
608 1 42 LYS QB 1 43 TYR QD 3.000 . 3.300 3.283 3.283 3.283 . 0 0 "[ ]" 1
609 1 42 LYS QG 1 43 TYR QD 4.000 . 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1
610 1 42 LYS QB 1 43 TYR QE 3.000 . 3.300 3.356 3.356 3.356 0.056 1 0 "[ ]" 1
611 1 42 LYS QG 1 43 TYR QE 4.000 . 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 1
612 1 42 LYS QE 1 43 TYR QE 4.000 . 5.000 3.423 3.423 3.423 . 0 0 "[ ]" 1
613 1 42 LYS QB 1 43 TYR QB 4.000 . 5.000 4.218 4.218 4.218 . 0 0 "[ ]" 1
614 1 6 TYR QD 1 43 TYR H 4.000 . 5.000 5.348 5.348 5.348 0.348 1 0 "[ ]" 1
615 1 6 TYR QE 1 43 TYR H 4.000 . 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1
616 1 6 TYR QD 1 43 TYR QD 3.000 . 3.300 3.322 3.322 3.322 0.022 1 0 "[ ]" 1
617 1 6 TYR QE 1 43 TYR QD 3.000 . 3.300 3.012 3.012 3.012 . 0 0 "[ ]" 1
618 1 6 TYR QD 1 43 TYR QE 3.000 . 3.300 3.473 3.473 3.473 0.173 1 0 "[ ]" 1
619 1 6 TYR QE 1 43 TYR QE 3.000 . 3.300 2.562 2.562 2.562 . 0 0 "[ ]" 1
620 1 14 VAL MG1 1 43 TYR QD 4.000 . 5.000 2.768 2.768 2.768 . 0 0 "[ ]" 1
621 1 14 VAL MG1 1 43 TYR QE 4.000 . 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1
622 1 14 VAL MG1 1 43 TYR QB 4.000 . 5.000 1.832 1.832 1.832 . 0 0 "[ ]" 1
623 1 14 VAL MG2 1 43 TYR QB 4.000 . 5.000 1.792 1.792 1.792 0.008 1 0 "[ ]" 1
624 1 43 TYR QD 1 59 ARG QG 4.000 . 5.000 2.787 2.787 2.787 . 0 0 "[ ]" 1
625 1 43 TYR QE 1 59 ARG QG 4.000 . 5.000 4.022 4.022 4.022 . 0 0 "[ ]" 1
626 1 43 TYR QE 1 59 ARG QB 4.000 . 5.000 4.804 4.804 4.804 . 0 0 "[ ]" 1
627 1 38 GLN HA 1 43 TYR QE 4.000 . 5.000 5.121 5.121 5.121 0.121 1 0 "[ ]" 1
628 1 44 GLY H 1 44 GLY HA3 3.000 . 3.300 2.812 2.812 2.812 . 0 0 "[ ]" 1
629 1 44 GLY H 1 44 GLY HA2 3.000 . 3.300 2.361 2.361 2.361 . 0 0 "[ ]" 1
630 1 43 TYR HA 1 44 GLY H 4.000 . 5.000 3.096 3.096 3.096 . 0 0 "[ ]" 1
631 1 43 TYR QB 1 44 GLY H 4.000 . 5.000 3.892 3.892 3.892 . 0 0 "[ ]" 1
632 1 43 TYR H 1 44 GLY H 3.000 . 3.300 2.521 2.521 2.521 . 0 0 "[ ]" 1
633 1 42 LYS HA 1 44 GLY H 4.000 . 5.000 3.670 3.670 3.670 . 0 0 "[ ]" 1
634 1 42 LYS HB3 1 44 GLY H 4.000 . 5.000 5.167 5.167 5.167 0.167 1 0 "[ ]" 1
635 1 42 LYS HB2 1 44 GLY H 4.000 . 5.000 4.766 4.766 4.766 . 0 0 "[ ]" 1
636 1 45 ASN H 1 45 ASN HA 3.000 . 3.300 2.989 2.989 2.989 . 0 0 "[ ]" 1
637 1 45 ASN H 1 45 ASN HB3 3.000 . 3.300 3.479 3.479 3.479 0.179 1 0 "[ ]" 1
638 1 45 ASN H 1 45 ASN HB2 3.000 . 3.300 2.188 2.188 2.188 . 0 0 "[ ]" 1
639 1 45 ASN HA 1 45 ASN HB3 3.000 . 3.300 2.633 2.633 2.633 . 0 0 "[ ]" 1
640 1 45 ASN HA 1 45 ASN HB2 3.000 . 3.300 3.010 3.010 3.010 . 0 0 "[ ]" 1
641 1 45 ASN HB3 1 45 ASN HD22 4.000 . 5.000 3.513 3.513 3.513 . 0 0 "[ ]" 1
642 1 45 ASN HB2 1 45 ASN HD22 4.000 . 5.000 3.962 3.962 3.962 . 0 0 "[ ]" 1
643 1 44 GLY QA 1 45 ASN H 2.500 . 2.700 2.191 2.191 2.191 . 0 0 "[ ]" 1
644 1 44 GLY H 1 45 ASN H 4.000 . 5.000 4.361 4.361 4.361 . 0 0 "[ ]" 1
645 1 39 TRP HA 1 45 ASN HA 2.500 . 2.700 1.957 1.957 1.957 . 0 0 "[ ]" 1
646 1 46 ALA H 1 46 ALA HA 3.000 . 3.300 2.978 2.978 2.978 . 0 0 "[ ]" 1
647 1 46 ALA H 1 46 ALA MB 3.000 . 3.300 2.059 2.059 2.059 . 0 0 "[ ]" 1
648 1 45 ASN HA 1 46 ALA H 2.500 . 2.700 2.359 2.359 2.359 . 0 0 "[ ]" 1
649 1 45 ASN HB3 1 46 ALA H 4.000 . 5.000 4.148 4.148 4.148 . 0 0 "[ ]" 1
650 1 16 GLU HA 1 46 ALA HA 3.000 . 3.300 2.901 2.901 2.901 . 0 0 "[ ]" 1
651 1 14 VAL HB 1 46 ALA HA 4.000 . 5.000 2.973 2.973 2.973 . 0 0 "[ ]" 1
652 1 14 VAL MG1 1 46 ALA HA 4.000 . 5.000 4.000 4.000 4.000 . 0 0 "[ ]" 1
653 1 14 VAL MG2 1 46 ALA HA 4.000 . 5.000 1.916 1.916 1.916 . 0 0 "[ ]" 1
654 1 14 VAL MG1 1 46 ALA MB 3.000 . 3.300 2.265 2.265 2.265 . 0 0 "[ ]" 1
655 1 14 VAL MG2 1 46 ALA MB 3.000 . 3.300 1.793 1.793 1.793 0.007 1 0 "[ ]" 1
656 1 47 CYS H 1 47 CYS HA 3.000 . 3.300 2.974 2.974 2.974 . 0 0 "[ ]" 1
657 1 46 ALA HA 1 47 CYS H 3.000 . 3.300 2.774 2.774 2.774 . 0 0 "[ ]" 1
658 1 46 ALA MB 1 47 CYS H 4.000 . 5.000 1.850 1.850 1.850 . 0 0 "[ ]" 1
659 1 37 CYS HA 1 47 CYS HA 2.500 . 2.700 2.104 2.104 2.104 . 0 0 "[ ]" 1
660 1 23 CYS QB 1 47 CYS HA 4.000 . 5.000 4.223 4.223 4.223 . 0 0 "[ ]" 1
661 1 14 VAL MG2 1 47 CYS H 4.000 . 5.000 3.471 3.471 3.471 . 0 0 "[ ]" 1
662 1 48 TRP H 1 48 TRP HA 3.000 . 3.300 2.945 2.945 2.945 . 0 0 "[ ]" 1
663 1 48 TRP HA 1 48 TRP HE3 3.000 . 3.300 2.881 2.881 2.881 . 0 0 "[ ]" 1
664 1 48 TRP HA 1 48 TRP HD1 4.000 . 5.000 4.304 4.304 4.304 . 0 0 "[ ]" 1
665 1 48 TRP QB 1 48 TRP HD1 3.000 . 3.300 2.594 2.594 2.594 . 0 0 "[ ]" 1
666 1 47 CYS HA 1 48 TRP H 2.500 . 2.700 2.235 2.235 2.235 . 0 0 "[ ]" 1
667 1 47 CYS QB 1 48 TRP H 4.000 . 5.000 3.836 3.836 3.836 . 0 0 "[ ]" 1
668 1 47 CYS H 1 48 TRP H 4.000 . 5.000 3.993 3.993 3.993 . 0 0 "[ ]" 1
669 1 37 CYS HA 1 48 TRP H 3.000 . 3.300 3.009 3.009 3.009 . 0 0 "[ ]" 1
670 1 36 TYR H 1 48 TRP H 3.000 . 4.000 3.429 3.429 3.429 . 0 0 "[ ]" 1
671 1 38 GLN H 1 48 TRP H 4.000 . 5.000 3.788 3.788 3.788 . 0 0 "[ ]" 1
672 1 6 TYR HA 1 48 TRP HA 2.500 . 2.700 2.436 2.436 2.436 . 0 0 "[ ]" 1
673 1 6 TYR QD 1 48 TRP H 4.000 . 5.000 5.066 5.066 5.066 0.066 1 0 "[ ]" 1
674 1 36 TYR QD 1 48 TRP H 4.000 . 5.000 4.179 4.179 4.179 . 0 0 "[ ]" 1
675 1 4 ASP HA 1 48 TRP HE1 4.000 . 5.000 4.063 4.063 4.063 . 0 0 "[ ]" 1
676 1 4 ASP HB3 1 48 TRP HE1 3.000 . 3.500 2.362 2.362 2.362 . 0 0 "[ ]" 1
677 1 4 ASP HB2 1 48 TRP HE1 3.000 . 3.500 3.669 3.669 3.669 0.169 1 0 "[ ]" 1
678 1 4 ASP HA 1 48 TRP HZ2 4.000 . 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
679 1 4 ASP HB3 1 48 TRP HZ2 2.500 . 2.700 2.326 2.326 2.326 . 0 0 "[ ]" 1
680 1 4 ASP HB2 1 48 TRP HZ2 2.500 . 2.700 1.870 1.870 1.870 . 0 0 "[ ]" 1
681 1 5 ALA HA 1 48 TRP HZ2 4.000 . 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
682 1 4 ASP HA 1 48 TRP HH2 4.000 . 5.000 5.155 5.155 5.155 0.155 1 0 "[ ]" 1
683 1 4 ASP HB3 1 48 TRP HH2 4.000 . 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 1
684 1 4 ASP HB2 1 48 TRP HH2 4.000 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
685 1 5 ALA HA 1 48 TRP HH2 2.500 . 2.700 2.558 2.558 2.558 . 0 0 "[ ]" 1
686 1 5 ALA HA 1 48 TRP HZ3 3.000 . 3.300 2.459 2.459 2.459 . 0 0 "[ ]" 1
687 1 5 ALA HA 1 48 TRP HE3 4.000 . 5.000 3.715 3.715 3.715 . 0 0 "[ ]" 1
688 1 36 TYR QE 1 48 TRP HE1 4.000 . 5.000 3.603 3.603 3.603 . 0 0 "[ ]" 1
689 1 6 TYR HA 1 48 TRP HE3 4.000 . 5.000 3.164 3.164 3.164 . 0 0 "[ ]" 1
690 1 49 CYS H 1 49 CYS HA 3.000 . 3.300 2.982 2.982 2.982 . 0 0 "[ ]" 1
691 1 49 CYS H 1 49 CYS QB 3.000 . 3.300 2.168 2.168 2.168 . 0 0 "[ ]" 1
692 1 49 CYS HA 1 49 CYS QB 2.500 . 2.700 2.278 2.278 2.278 . 0 0 "[ ]" 1
693 1 48 TRP HA 1 49 CYS H 2.500 . 2.700 2.249 2.249 2.249 . 0 0 "[ ]" 1
694 1 6 TYR HA 1 49 CYS H 3.000 . 3.300 3.375 3.375 3.375 0.075 1 0 "[ ]" 1
695 1 5 ALA H 1 49 CYS H 3.000 . 4.000 3.823 3.823 3.823 . 0 0 "[ ]" 1
696 1 7 ILE H 1 49 CYS H 4.000 . 5.000 2.649 2.649 2.649 . 0 0 "[ ]" 1
697 1 35 GLY HA3 1 49 CYS HA 2.500 . 2.700 2.529 2.529 2.529 . 0 0 "[ ]" 1
698 1 35 GLY HA2 1 49 CYS HA 2.500 . 2.700 2.466 2.466 2.466 . 0 0 "[ ]" 1
699 1 27 CYS QB 1 49 CYS HB3 4.000 . 5.000 4.092 4.092 4.092 . 0 0 "[ ]" 1
700 1 27 CYS QB 1 49 CYS HB2 4.000 . 5.000 2.598 2.598 2.598 . 0 0 "[ ]" 1
701 1 27 CYS QB 1 49 CYS HA 4.000 . 5.000 2.792 2.792 2.792 . 0 0 "[ ]" 1
702 1 32 ALA MB 1 49 CYS HA 4.000 . 5.000 4.557 4.557 4.557 . 0 0 "[ ]" 1
703 1 32 ALA MB 1 49 CYS HB3 4.000 . 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1
704 1 32 ALA MB 1 49 CYS HB2 4.000 . 5.000 4.400 4.400 4.400 . 0 0 "[ ]" 1
705 1 49 CYS HB3 1 52 LEU QB 4.000 . 5.000 3.478 3.478 3.478 . 0 0 "[ ]" 1
706 1 49 CYS HB2 1 52 LEU QB 4.000 . 5.000 4.517 4.517 4.517 . 0 0 "[ ]" 1
707 1 49 CYS HB3 1 52 LEU MD1 4.000 . 5.000 3.179 3.179 3.179 . 0 0 "[ ]" 1
708 1 49 CYS HB2 1 52 LEU MD2 4.000 . 5.000 4.457 4.457 4.457 . 0 0 "[ ]" 1
709 1 5 ALA MB 1 49 CYS H 4.000 . 5.000 4.886 4.886 4.886 . 0 0 "[ ]" 1
710 1 50 TYR H 1 50 TYR HB3 3.000 . 3.300 3.271 3.271 3.271 . 0 0 "[ ]" 1
711 1 50 TYR H 1 50 TYR HB2 3.000 . 3.300 1.973 1.973 1.973 . 0 0 "[ ]" 1
712 1 50 TYR H 1 50 TYR QD 3.000 . 3.300 3.323 3.323 3.323 0.023 1 0 "[ ]" 1
713 1 50 TYR HA 1 50 TYR QD 4.000 . 5.000 2.528 2.528 2.528 . 0 0 "[ ]" 1
714 1 50 TYR HB3 1 50 TYR QD 2.500 . 2.700 2.613 2.613 2.613 . 0 0 "[ ]" 1
715 1 50 TYR HB2 1 50 TYR QD 2.500 . 2.700 2.269 2.269 2.269 . 0 0 "[ ]" 1
716 1 49 CYS HA 1 50 TYR H 2.500 . 2.700 2.140 2.140 2.140 . 0 0 "[ ]" 1
717 1 49 CYS HB3 1 50 TYR H 4.000 . 5.000 4.410 4.410 4.410 . 0 0 "[ ]" 1
718 1 49 CYS HA 1 50 TYR QD 4.000 . 5.000 4.567 4.567 4.567 . 0 0 "[ ]" 1
719 1 35 GLY QA 1 50 TYR H 3.000 . 3.300 2.435 2.435 2.435 . 0 0 "[ ]" 1
720 1 34 SER H 1 50 TYR H 3.000 . 3.500 3.528 3.528 3.528 0.028 1 0 "[ ]" 1
721 1 4 ASP HA 1 50 TYR HA 2.500 . 2.700 2.353 2.353 2.353 . 0 0 "[ ]" 1
722 1 35 GLY HA3 1 50 TYR QD 4.000 . 5.000 5.046 5.046 5.046 0.046 1 0 "[ ]" 1
723 1 35 GLY HA2 1 50 TYR QD 4.000 . 5.000 3.335 3.335 3.335 . 0 0 "[ ]" 1
724 1 34 SER HB3 1 50 TYR QD 4.000 . 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
725 1 34 SER HB2 1 50 TYR QD 4.000 . 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1
726 1 48 TRP HD1 1 50 TYR QD 4.000 . 5.000 2.454 2.454 2.454 . 0 0 "[ ]" 1
727 1 48 TRP HE1 1 50 TYR QD 4.000 . 5.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
728 1 48 TRP HD1 1 50 TYR QE 3.000 . 3.300 2.826 2.826 2.826 . 0 0 "[ ]" 1
729 1 32 ALA MB 1 50 TYR H 4.000 . 5.000 4.039 4.039 4.039 . 0 0 "[ ]" 1
730 1 51 ALA H 1 51 ALA HA 2.500 . 2.700 2.364 2.364 2.364 . 0 0 "[ ]" 1
731 1 51 ALA H 1 51 ALA MB 3.000 . 3.300 2.656 2.656 2.656 . 0 0 "[ ]" 1
732 1 50 TYR HA 1 51 ALA H 2.500 . 2.700 2.297 2.297 2.297 . 0 0 "[ ]" 1
733 1 50 TYR HB3 1 51 ALA H 4.000 . 5.000 2.947 2.947 2.947 . 0 0 "[ ]" 1
734 1 50 TYR HB2 1 51 ALA H 4.000 . 5.000 4.149 4.149 4.149 . 0 0 "[ ]" 1
735 1 50 TYR QD 1 51 ALA H 4.000 . 5.000 2.414 2.414 2.414 . 0 0 "[ ]" 1
736 1 51 ALA H 1 52 LEU QB 4.000 . 5.000 4.528 4.528 4.528 . 0 0 "[ ]" 1
737 1 51 ALA HA 1 52 LEU HB3 4.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
738 1 51 ALA HA 1 52 LEU HB2 4.000 . 5.000 5.114 5.114 5.114 0.114 1 0 "[ ]" 1
739 1 4 ASP HA 1 51 ALA H 3.000 . 3.300 2.988 2.988 2.988 . 0 0 "[ ]" 1
740 1 5 ALA H 1 51 ALA H 4.000 . 5.000 5.076 5.076 5.076 0.076 1 0 "[ ]" 1
741 1 2 VAL HB 1 51 ALA H 4.000 . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1
742 1 2 VAL QG 1 51 ALA H 4.000 . 5.000 4.750 4.750 4.750 . 0 0 "[ ]" 1
743 1 2 VAL QG 1 51 ALA HA 4.000 . 5.000 3.052 3.052 3.052 . 0 0 "[ ]" 1
744 1 2 VAL HB 1 51 ALA HA 4.000 . 5.000 2.236 2.236 2.236 . 0 0 "[ ]" 1
745 1 2 VAL QG 1 51 ALA MB 4.000 . 5.000 2.694 2.694 2.694 . 0 0 "[ ]" 1
746 1 52 LEU H 1 52 LEU HA 3.000 . 3.300 2.934 2.934 2.934 . 0 0 "[ ]" 1
747 1 52 LEU H 1 52 LEU HB3 3.000 . 3.300 2.414 2.414 2.414 . 0 0 "[ ]" 1
748 1 52 LEU H 1 52 LEU HB2 3.000 . 3.300 2.481 2.481 2.481 . 0 0 "[ ]" 1
749 1 52 LEU H 1 52 LEU HG 4.000 . 5.000 4.364 4.364 4.364 . 0 0 "[ ]" 1
750 1 52 LEU H 1 52 LEU MD1 4.000 . 5.000 3.973 3.973 3.973 . 0 0 "[ ]" 1
751 1 52 LEU H 1 52 LEU MD2 4.000 . 5.000 4.129 4.129 4.129 . 0 0 "[ ]" 1
752 1 52 LEU HA 1 52 LEU HG 4.000 . 5.000 2.829 2.829 2.829 . 0 0 "[ ]" 1
753 1 52 LEU HA 1 52 LEU MD1 4.000 . 5.000 1.976 1.976 1.976 . 0 0 "[ ]" 1
754 1 52 LEU HA 1 52 LEU MD2 4.000 . 5.000 3.836 3.836 3.836 . 0 0 "[ ]" 1
755 1 51 ALA HA 1 52 LEU H 2.500 . 2.700 2.725 2.725 2.725 0.025 1 0 "[ ]" 1
756 1 51 ALA H 1 52 LEU H 3.000 . 4.000 3.038 3.038 3.038 . 0 0 "[ ]" 1
757 1 51 ALA MB 1 52 LEU H 4.000 . 5.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
758 1 4 ASP HA 1 52 LEU H 3.000 . 4.000 3.280 3.280 3.280 . 0 0 "[ ]" 1
759 1 32 ALA HA 1 52 LEU HA 2.500 . 2.700 2.677 2.677 2.677 . 0 0 "[ ]" 1
760 1 32 ALA MB 1 52 LEU HA 4.000 . 5.000 2.075 2.075 2.075 . 0 0 "[ ]" 1
761 1 2 VAL QG 1 52 LEU H 4.000 . 5.000 4.274 4.274 4.274 . 0 0 "[ ]" 1
762 1 52 LEU HG 1 56 VAL QG 4.000 . 5.000 2.590 2.590 2.590 . 0 0 "[ ]" 1
763 1 52 LEU HA 1 53 PRO HD3 3.000 . 3.300 2.426 2.426 2.426 . 0 0 "[ ]" 1
764 1 52 LEU HA 1 53 PRO HD2 3.000 . 3.300 2.061 2.061 2.061 . 0 0 "[ ]" 1
765 1 52 LEU HG 1 53 PRO HD3 4.000 . 5.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
766 1 52 LEU HG 1 53 PRO HD2 4.000 . 5.000 2.265 2.265 2.265 . 0 0 "[ ]" 1
767 1 52 LEU MD1 1 53 PRO HD3 4.000 . 5.000 3.188 3.188 3.188 . 0 0 "[ ]" 1
768 1 52 LEU MD2 1 53 PRO HD2 4.000 . 5.000 3.773 3.773 3.773 . 0 0 "[ ]" 1
769 1 52 LEU MD2 1 53 PRO HD3 4.000 . 5.000 5.114 5.114 5.114 0.114 1 0 "[ ]" 1
770 1 52 LEU MD1 1 53 PRO HD2 4.000 . 5.000 1.916 1.916 1.916 . 0 0 "[ ]" 1
771 1 2 VAL QG 1 53 PRO HA 4.000 . 5.000 2.922 2.922 2.922 . 0 0 "[ ]" 1
772 1 2 VAL QG 1 53 PRO HB3 4.000 . 5.000 4.043 4.043 4.043 . 0 0 "[ ]" 1
773 1 2 VAL QG 1 53 PRO HB2 4.000 . 5.000 5.059 5.059 5.059 0.059 1 0 "[ ]" 1
774 1 51 ALA MB 1 53 PRO QD 4.000 . 5.000 4.606 4.606 4.606 . 0 0 "[ ]" 1
775 1 53 PRO QD 1 56 VAL MG2 4.000 . 5.000 2.738 2.738 2.738 . 0 0 "[ ]" 1
776 1 53 PRO QB 1 56 VAL MG2 4.000 . 5.000 3.387 3.387 3.387 . 0 0 "[ ]" 1
777 1 53 PRO HA 1 56 VAL MG2 4.000 . 5.000 4.883 4.883 4.883 . 0 0 "[ ]" 1
778 1 54 ASP H 1 54 ASP HA 3.000 . 3.300 2.817 2.817 2.817 . 0 0 "[ ]" 1
779 1 54 ASP H 1 54 ASP HB3 3.000 . 3.300 3.453 3.453 3.453 0.153 1 0 "[ ]" 1
780 1 54 ASP H 1 54 ASP HB2 3.000 . 3.300 2.193 2.193 2.193 . 0 0 "[ ]" 1
781 1 54 ASP HA 1 54 ASP HB3 3.000 . 3.300 2.577 2.577 2.577 . 0 0 "[ ]" 1
782 1 54 ASP HA 1 54 ASP HB2 3.000 . 3.300 3.014 3.014 3.014 . 0 0 "[ ]" 1
783 1 53 PRO HA 1 54 ASP H 3.000 . 3.300 2.249 2.249 2.249 . 0 0 "[ ]" 1
784 1 2 VAL HA 1 54 ASP H 4.000 . 5.000 3.520 3.520 3.520 . 0 0 "[ ]" 1
785 1 55 ASN H 1 55 ASN HA 3.000 . 3.300 2.913 2.913 2.913 . 0 0 "[ ]" 1
786 1 55 ASN H 1 55 ASN QB 3.000 . 3.300 2.323 2.323 2.323 . 0 0 "[ ]" 1
787 1 55 ASN H 1 55 ASN HD21 4.000 . 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1
788 1 55 ASN H 1 55 ASN HD22 4.000 . 5.000 4.562 4.562 4.562 . 0 0 "[ ]" 1
789 1 54 ASP HA 1 55 ASN H 3.000 . 3.300 3.410 3.410 3.410 0.110 1 0 "[ ]" 1
790 1 54 ASP H 1 55 ASN H 3.000 . 4.000 2.787 2.787 2.787 . 0 0 "[ ]" 1
791 1 55 ASN HD21 1 56 VAL MG2 4.000 . 5.000 3.559 3.559 3.559 . 0 0 "[ ]" 1
792 1 55 ASN HD22 1 56 VAL MG2 4.000 . 5.000 2.748 2.748 2.748 . 0 0 "[ ]" 1
793 1 55 ASN H 1 56 VAL MG2 4.000 . 5.000 3.623 3.623 3.623 . 0 0 "[ ]" 1
794 1 53 PRO QB 1 55 ASN H 3.000 . 3.300 2.409 2.409 2.409 . 0 0 "[ ]" 1
795 1 53 PRO QG 1 55 ASN H 4.000 . 5.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
796 1 56 VAL H 1 56 VAL HA 3.000 . 3.300 2.999 2.999 2.999 . 0 0 "[ ]" 1
797 1 56 VAL H 1 56 VAL HB 2.500 . 2.700 2.477 2.477 2.477 . 0 0 "[ ]" 1
798 1 56 VAL H 1 56 VAL QG 3.000 . 3.300 2.556 2.556 2.556 . 0 0 "[ ]" 1
799 1 56 VAL HA 1 56 VAL QG 3.000 . 3.300 2.132 2.132 2.132 . 0 0 "[ ]" 1
800 1 55 ASN HA 1 56 VAL H 3.000 . 3.300 3.306 3.306 3.306 0.006 1 0 "[ ]" 1
801 1 55 ASN H 1 56 VAL H 3.000 . 3.300 2.632 2.632 2.632 . 0 0 "[ ]" 1
802 1 56 VAL H 1 57 PRO QD 4.000 . 5.000 4.238 4.238 4.238 . 0 0 "[ ]" 1
803 1 54 ASP HA 1 56 VAL H 3.000 . 4.000 3.297 3.297 3.297 . 0 0 "[ ]" 1
804 1 52 LEU MD1 1 56 VAL HB 4.000 . 5.000 3.022 3.022 3.022 . 0 0 "[ ]" 1
805 1 52 LEU MD2 1 56 VAL HB 4.000 . 5.000 1.850 1.850 1.850 . 0 0 "[ ]" 1
806 1 52 LEU HG 1 56 VAL HB 4.000 . 5.000 2.221 2.221 2.221 . 0 0 "[ ]" 1
807 1 52 LEU MD2 1 56 VAL QG 4.000 . 5.000 1.933 1.933 1.933 . 0 0 "[ ]" 1
808 1 52 LEU HG 1 56 VAL H 4.000 . 5.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
809 1 53 PRO QB 1 56 VAL H 4.000 . 5.000 4.020 4.020 4.020 . 0 0 "[ ]" 1
810 1 56 VAL HA 1 57 PRO HD3 2.500 . 2.700 2.216 2.216 2.216 . 0 0 "[ ]" 1
811 1 56 VAL HA 1 57 PRO HD2 2.500 . 2.700 2.166 2.166 2.166 . 0 0 "[ ]" 1
812 1 56 VAL MG1 1 57 PRO HD3 4.000 . 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
813 1 56 VAL MG2 1 57 PRO HD2 4.000 . 5.000 3.762 3.762 3.762 . 0 0 "[ ]" 1
814 1 56 VAL MG2 1 57 PRO HD3 4.000 . 5.000 4.236 4.236 4.236 . 0 0 "[ ]" 1
815 1 56 VAL MG1 1 57 PRO HD2 4.000 . 5.000 2.272 2.272 2.272 . 0 0 "[ ]" 1
816 1 56 VAL QG 1 57 PRO HA 4.000 . 5.000 4.149 4.149 4.149 . 0 0 "[ ]" 1
817 1 58 ILE H 1 58 ILE HA 3.000 . 3.300 2.999 2.999 2.999 . 0 0 "[ ]" 1
818 1 58 ILE H 1 58 ILE MD 4.000 . 5.000 3.768 3.768 3.768 . 0 0 "[ ]" 1
819 1 58 ILE H 1 58 ILE HG13 4.000 . 5.000 2.217 2.217 2.217 . 0 0 "[ ]" 1
820 1 58 ILE H 1 58 ILE HG12 4.000 . 5.000 2.482 2.482 2.482 . 0 0 "[ ]" 1
821 1 58 ILE H 1 58 ILE MG 4.000 . 5.000 2.609 2.609 2.609 . 0 0 "[ ]" 1
822 1 58 ILE HA 1 58 ILE HB 2.500 . 2.700 2.470 2.470 2.470 . 0 0 "[ ]" 1
823 1 58 ILE HA 1 58 ILE MD 4.000 . 5.000 3.973 3.973 3.973 . 0 0 "[ ]" 1
824 1 57 PRO HA 1 58 ILE H 2.500 . 2.700 2.283 2.283 2.283 . 0 0 "[ ]" 1
825 1 57 PRO QB 1 58 ILE H 4.000 . 5.000 3.060 3.060 3.060 . 0 0 "[ ]" 1
826 1 52 LEU MD2 1 58 ILE HA 4.000 . 5.000 3.962 3.962 3.962 . 0 0 "[ ]" 1
827 1 7 ILE HA 1 58 ILE HA 2.500 . 2.700 2.531 2.531 2.531 . 0 0 "[ ]" 1
828 1 5 ALA MB 1 58 ILE HB 3.000 . 3.300 2.102 2.102 2.102 . 0 0 "[ ]" 1
829 1 5 ALA MB 1 58 ILE HA 4.000 . 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
830 1 8 ALA MB 1 58 ILE HA 4.000 . 5.000 2.494 2.494 2.494 . 0 0 "[ ]" 1
831 1 5 ALA MB 1 58 ILE MD 4.000 . 5.000 2.093 2.093 2.093 . 0 0 "[ ]" 1
832 1 5 ALA MB 1 58 ILE MG 4.000 . 5.000 1.853 1.853 1.853 . 0 0 "[ ]" 1
833 1 59 ARG H 1 59 ARG QG 4.000 . 5.000 3.842 3.842 3.842 . 0 0 "[ ]" 1
834 1 59 ARG HA 1 59 ARG QD 4.000 . 5.000 1.866 1.866 1.866 . 0 0 "[ ]" 1
835 1 59 ARG HA 1 59 ARG HE 4.000 . 5.000 3.722 3.722 3.722 . 0 0 "[ ]" 1
836 1 59 ARG HB3 1 59 ARG QH 4.000 . 5.000 4.839 4.839 4.839 . 0 0 "[ ]" 1
837 1 59 ARG HB2 1 59 ARG QH 4.000 . 5.000 4.121 4.121 4.121 . 0 0 "[ ]" 1
838 1 59 ARG QG 1 59 ARG QH 4.000 . 5.000 2.957 2.957 2.957 . 0 0 "[ ]" 1
839 1 58 ILE HA 1 59 ARG H 2.500 . 2.700 2.669 2.669 2.669 . 0 0 "[ ]" 1
840 1 58 ILE MG 1 59 ARG H 4.000 . 5.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
841 1 58 ILE MD 1 59 ARG H 4.000 . 5.000 2.880 2.880 2.880 . 0 0 "[ ]" 1
842 1 14 VAL MG1 1 59 ARG H 4.000 . 5.000 4.453 4.453 4.453 . 0 0 "[ ]" 1
843 1 14 VAL MG1 1 59 ARG HE 4.000 . 5.000 2.298 2.298 2.298 . 0 0 "[ ]" 1
844 1 14 VAL MG1 1 59 ARG HD3 4.000 . 5.000 3.900 3.900 3.900 . 0 0 "[ ]" 1
845 1 14 VAL MG1 1 59 ARG HD2 4.000 . 5.000 4.475 4.475 4.475 . 0 0 "[ ]" 1
846 1 14 VAL MG1 1 59 ARG HB3 4.000 . 5.000 3.411 3.411 3.411 . 0 0 "[ ]" 1
847 1 14 VAL MG1 1 59 ARG HB2 4.000 . 5.000 2.332 2.332 2.332 . 0 0 "[ ]" 1
848 1 14 VAL MG1 1 59 ARG HA 4.000 . 5.000 4.207 4.207 4.207 . 0 0 "[ ]" 1
849 1 14 VAL MG1 1 59 ARG QG 4.000 . 5.000 2.886 2.886 2.886 . 0 0 "[ ]" 1
850 1 14 VAL MG1 1 59 ARG QH 4.000 . 5.000 2.190 2.190 2.190 . 0 0 "[ ]" 1
851 1 59 ARG HE 1 64 CYS QB 4.000 . 5.000 3.717 3.717 3.717 . 0 0 "[ ]" 1
852 1 59 ARG QH 1 64 CYS HB3 3.000 . 3.300 2.908 2.908 2.908 . 0 0 "[ ]" 1
853 1 59 ARG QH 1 64 CYS HB2 4.000 . 5.000 3.764 3.764 3.764 . 0 0 "[ ]" 1
854 1 6 TYR QB 1 59 ARG H 4.000 . 5.000 3.213 3.213 3.213 . 0 0 "[ ]" 1
855 1 59 ARG QH 1 63 LYS HA 4.000 . 5.000 2.874 2.874 2.874 . 0 0 "[ ]" 1
856 1 60 VAL H 1 60 VAL HA 3.000 . 3.300 2.981 2.981 2.981 . 0 0 "[ ]" 1
857 1 60 VAL H 1 60 VAL MG1 3.000 . 3.300 2.256 2.256 2.256 . 0 0 "[ ]" 1
858 1 60 VAL H 1 60 VAL MG2 3.000 . 3.300 2.195 2.195 2.195 . 0 0 "[ ]" 1
859 1 60 VAL HA 1 60 VAL HB 2.500 . 2.700 2.401 2.401 2.401 . 0 0 "[ ]" 1
860 1 59 ARG H 1 60 VAL H 4.000 . 5.000 4.503 4.503 4.503 . 0 0 "[ ]" 1
861 1 59 ARG QH 1 60 VAL H 4.000 . 5.000 4.344 4.344 4.344 . 0 0 "[ ]" 1
862 1 59 ARG QB 1 60 VAL H 4.000 . 5.000 3.899 3.899 3.899 . 0 0 "[ ]" 1
863 1 59 ARG QG 1 60 VAL H 4.000 . 5.000 3.514 3.514 3.514 . 0 0 "[ ]" 1
864 1 59 ARG QD 1 60 VAL H 4.000 . 5.000 2.408 2.408 2.408 . 0 0 "[ ]" 1
865 1 12 ASN HD21 1 60 VAL H 4.000 . 5.000 3.363 3.363 3.363 . 0 0 "[ ]" 1
866 1 12 ASN HD22 1 60 VAL H 4.000 . 5.000 1.927 1.927 1.927 . 0 0 "[ ]" 1
867 1 60 VAL HA 1 61 PRO HG3 4.000 . 5.000 4.521 4.521 4.521 . 0 0 "[ ]" 1
868 1 60 VAL HA 1 61 PRO HG2 4.000 . 5.000 4.659 4.659 4.659 . 0 0 "[ ]" 1
869 1 60 VAL HA 1 61 PRO HD3 3.000 . 3.300 2.302 2.302 2.302 . 0 0 "[ ]" 1
870 1 60 VAL HA 1 61 PRO HD2 3.000 . 3.300 2.598 2.598 2.598 . 0 0 "[ ]" 1
871 1 60 VAL MG1 1 61 PRO HD3 4.000 . 5.000 4.118 4.118 4.118 . 0 0 "[ ]" 1
872 1 60 VAL MG2 1 61 PRO HD2 4.000 . 5.000 3.108 3.108 3.108 . 0 0 "[ ]" 1
873 1 60 VAL MG2 1 61 PRO HD3 4.000 . 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 1
874 1 60 VAL MG1 1 61 PRO HD2 4.000 . 5.000 3.507 3.507 3.507 . 0 0 "[ ]" 1
875 1 61 PRO HA 1 62 GLY H 2.500 . 2.700 2.254 2.254 2.254 . 0 0 "[ ]" 1
876 1 59 ARG QH 1 62 GLY H 4.000 . 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
877 1 63 LYS H 1 63 LYS HA 3.000 . 3.300 2.953 2.953 2.953 . 0 0 "[ ]" 1
878 1 63 LYS H 1 63 LYS QB 2.500 . 2.700 2.646 2.646 2.646 . 0 0 "[ ]" 1
879 1 62 GLY QA 1 63 LYS H 4.000 . 5.000 2.219 2.219 2.219 . 0 0 "[ ]" 1
880 1 12 ASN HD22 1 63 LYS H 4.000 . 5.000 4.069 4.069 4.069 . 0 0 "[ ]" 1
881 1 12 ASN HD21 1 63 LYS H 4.000 . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
882 1 64 CYS H 1 64 CYS HA 3.000 . 3.300 2.920 2.920 2.920 . 0 0 "[ ]" 1
883 1 64 CYS H 1 64 CYS QB 3.000 . 3.300 2.805 2.805 2.805 . 0 0 "[ ]" 1
884 1 64 CYS HA 1 64 CYS QB 2.500 . 2.700 2.172 2.172 2.172 . 0 0 "[ ]" 1
885 1 63 LYS HA 1 64 CYS H 2.500 . 2.700 2.774 2.774 2.774 0.074 1 0 "[ ]" 1
886 1 63 LYS QB 1 64 CYS H 4.000 . 5.000 1.996 1.996 1.996 . 0 0 "[ ]" 1
887 1 63 LYS QG 1 64 CYS H 4.000 . 5.000 2.981 2.981 2.981 . 0 0 "[ ]" 1
888 1 13 CYS HA 1 64 CYS HA 4.000 . 5.000 4.891 4.891 4.891 . 0 0 "[ ]" 1
889 1 12 ASN HB3 1 64 CYS HA 4.000 . 5.000 2.333 2.333 2.333 . 0 0 "[ ]" 1
890 1 12 ASN HB2 1 64 CYS HA 4.000 . 5.000 3.177 3.177 3.177 . 0 0 "[ ]" 1
891 1 59 ARG QH 1 64 CYS H 4.000 . 5.000 4.208 4.208 4.208 . 0 0 "[ ]" 1
892 1 65 ARG H 1 65 ARG QB 3.000 . 3.300 2.197 2.197 2.197 . 0 0 "[ ]" 1
893 1 65 ARG H 1 65 ARG QG 4.000 . 5.000 3.919 3.919 3.919 . 0 0 "[ ]" 1
894 1 65 ARG H 1 65 ARG QD 4.000 . 5.000 4.383 4.383 4.383 . 0 0 "[ ]" 1
895 1 64 CYS HA 1 65 ARG H 2.500 . 2.700 2.535 2.535 2.535 . 0 0 "[ ]" 1
896 1 64 CYS QB 1 65 ARG H 3.000 . 3.300 3.025 3.025 3.025 . 0 0 "[ ]" 1
897 1 64 CYS H 1 65 ARG H 4.000 . 5.000 4.424 4.424 4.424 . 0 0 "[ ]" 1
898 1 11 TYR H 1 65 ARG H 3.000 . 4.000 4.019 4.019 4.019 0.019 1 0 "[ ]" 1
899 1 11 TYR QB 1 65 ARG H 3.000 . 4.000 1.869 1.869 1.869 . 0 0 "[ ]" 1
900 1 11 TYR QD 1 65 ARG H 4.000 . 5.000 3.726 3.726 3.726 . 0 0 "[ ]" 1
901 1 12 ASN HB3 1 65 ARG H 4.000 . 5.000 4.154 4.154 4.154 . 0 0 "[ ]" 1
902 1 12 ASN HB2 1 65 ARG H 4.000 . 5.000 4.719 4.719 4.719 . 0 0 "[ ]" 1
903 1 10 ASN QB 1 65 ARG QD 3.000 . 3.300 3.474 3.474 3.474 0.174 1 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 13 CYS 0.000 0.000 . 0 "[ ]"
1 17 CYS 0.000 0.000 . 0 "[ ]"
1 23 CYS 0.000 0.000 . 0 "[ ]"
1 27 CYS 0.000 0.000 . 0 "[ ]"
1 37 CYS 0.000 0.000 . 0 "[ ]"
1 47 CYS 0.000 0.000 . 0 "[ ]"
1 49 CYS 0.000 0.000 . 0 "[ ]"
1 64 CYS 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 13 CYS SG 1 64 CYS SG 2.000 . 2.100 2.021 2.021 2.021 . 0 0 "[ ]" 2
2 1 17 CYS SG 1 37 CYS SG 2.000 . 2.100 2.020 2.020 2.020 . 0 0 "[ ]" 2
3 1 23 CYS SG 1 47 CYS SG 2.000 . 2.100 2.019 2.019 2.019 . 0 0 "[ ]" 2
4 1 27 CYS SG 1 49 CYS SG 2.000 . 2.100 2.017 2.017 2.017 . 0 0 "[ ]" 2
5 1 13 CYS CB 1 64 CYS SG 3.000 2.900 3.100 3.032 3.032 3.032 . 0 0 "[ ]" 2
6 1 13 CYS SG 1 64 CYS CB 3.000 2.900 3.100 3.036 3.036 3.036 . 0 0 "[ ]" 2
7 1 17 CYS CB 1 37 CYS SG 3.000 2.900 3.100 3.026 3.026 3.026 . 0 0 "[ ]" 2
8 1 17 CYS SG 1 37 CYS CB 3.000 2.900 3.100 3.028 3.028 3.028 . 0 0 "[ ]" 2
9 1 23 CYS CB 1 47 CYS SG 3.000 2.900 3.100 3.014 3.014 3.014 . 0 0 "[ ]" 2
10 1 23 CYS SG 1 47 CYS CB 3.000 2.900 3.100 3.018 3.018 3.018 . 0 0 "[ ]" 2
11 1 27 CYS CB 1 49 CYS SG 3.000 2.900 3.100 3.027 3.027 3.027 . 0 0 "[ ]" 2
12 1 27 CYS SG 1 49 CYS CB 3.000 2.900 3.100 3.006 3.006 3.006 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 70
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 0.642
_Distance_constraint_stats_list.Viol_max 0.129
_Distance_constraint_stats_list.Viol_rms 0.0243
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.0459
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 2 VAL 0.129 0.129 1 0 "[ ]"
1 3 ARG 0.000 0.000 . 0 "[ ]"
1 4 ASP 0.000 0.000 . 0 "[ ]"
1 5 ALA 0.167 0.094 1 0 "[ ]"
1 6 TYR 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.015 0.015 1 0 "[ ]"
1 9 LYS 0.039 0.039 1 0 "[ ]"
1 11 TYR 0.066 0.066 1 0 "[ ]"
1 12 ASN 0.069 0.057 1 0 "[ ]"
1 13 CYS 0.039 0.039 1 0 "[ ]"
1 20 ASP 0.009 0.009 1 0 "[ ]"
1 21 ALA 0.011 0.011 1 0 "[ ]"
1 22 TYR 0.000 0.000 . 0 "[ ]"
1 23 CYS 0.000 0.000 . 0 "[ ]"
1 24 ASN 0.064 0.055 1 0 "[ ]"
1 25 GLU 0.011 0.011 1 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 27 CYS 0.000 0.000 . 0 "[ ]"
1 28 THR 0.055 0.055 1 0 "[ ]"
1 29 LYS 0.000 0.000 . 0 "[ ]"
1 30 ASN 0.000 0.000 . 0 "[ ]"
1 31 GLY 0.000 0.000 . 0 "[ ]"
1 32 ALA 0.000 0.000 . 0 "[ ]"
1 33 SER 0.065 0.043 1 0 "[ ]"
1 34 SER 0.000 0.000 . 0 "[ ]"
1 36 TYR 0.000 0.000 . 0 "[ ]"
1 37 CYS 0.000 0.000 . 0 "[ ]"
1 38 GLN 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.016 0.016 1 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 44 GLY 0.016 0.016 1 0 "[ ]"
1 46 ALA 0.000 0.000 . 0 "[ ]"
1 48 TRP 0.000 0.000 . 0 "[ ]"
1 49 CYS 0.167 0.094 1 0 "[ ]"
1 50 TYR 0.065 0.043 1 0 "[ ]"
1 51 ALA 0.000 0.000 . 0 "[ ]"
1 52 LEU 0.000 0.000 . 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 54 ASP 0.129 0.129 1 0 "[ ]"
1 56 VAL 0.000 0.000 . 0 "[ ]"
1 57 PRO 0.015 0.015 1 0 "[ ]"
1 59 ARG 0.012 0.012 1 0 "[ ]"
1 60 VAL 0.000 0.000 . 0 "[ ]"
1 63 LYS 0.057 0.057 1 0 "[ ]"
1 65 ARG 0.066 0.066 1 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 3 ARG H 1 52 LEU O 2.100 . 2.300 2.102 2.102 2.102 . 0 0 "[ ]" 3
2 1 3 ARG N 1 52 LEU O 3.100 2.500 3.300 2.670 2.670 2.670 . 0 0 "[ ]" 3
3 1 3 ARG O 1 52 LEU H 2.100 . 2.300 2.106 2.106 2.106 . 0 0 "[ ]" 3
4 1 3 ARG O 1 52 LEU N 3.100 2.500 3.300 3.008 3.008 3.008 . 0 0 "[ ]" 3
5 1 5 ALA H 1 49 CYS O 2.100 . 2.300 2.394 2.394 2.394 0.094 1 0 "[ ]" 3
6 1 5 ALA N 1 49 CYS O 3.100 2.500 3.300 3.283 3.283 3.283 . 0 0 "[ ]" 3
7 1 5 ALA O 1 49 CYS H 2.100 . 2.300 2.373 2.373 2.373 0.073 1 0 "[ ]" 3
8 1 5 ALA O 1 49 CYS N 3.100 2.500 3.300 3.184 3.184 3.184 . 0 0 "[ ]" 3
9 1 34 SER O 1 50 TYR H 2.100 . 2.300 2.099 2.099 2.099 . 0 0 "[ ]" 3
10 1 34 SER O 1 50 TYR N 3.100 2.500 3.300 2.986 2.986 2.986 . 0 0 "[ ]" 3
11 1 38 GLN H 1 46 ALA O 2.100 . 2.300 2.276 2.276 2.276 . 0 0 "[ ]" 3
12 1 38 GLN N 1 46 ALA O 3.100 2.500 3.300 3.249 3.249 3.249 . 0 0 "[ ]" 3
13 1 38 GLN O 1 46 ALA H 2.100 . 2.300 2.115 2.115 2.115 . 0 0 "[ ]" 3
14 1 38 GLN O 1 46 ALA N 3.100 2.500 3.300 3.013 3.013 3.013 . 0 0 "[ ]" 3
15 1 36 TYR H 1 48 TRP O 2.100 . 2.300 2.103 2.103 2.103 . 0 0 "[ ]" 3
16 1 36 TYR N 1 48 TRP O 3.100 2.500 3.300 3.038 3.038 3.038 . 0 0 "[ ]" 3
17 1 36 TYR O 1 48 TRP H 2.100 . 2.300 2.104 2.104 2.104 . 0 0 "[ ]" 3
18 1 36 TYR O 1 48 TRP N 3.100 2.500 3.300 2.823 2.823 2.823 . 0 0 "[ ]" 3
19 1 40 ALA H 1 44 GLY O 2.100 . 2.300 2.316 2.316 2.316 0.016 1 0 "[ ]" 3
20 1 40 ALA N 1 44 GLY O 3.100 2.500 3.300 2.608 2.608 2.608 . 0 0 "[ ]" 3
21 1 20 ASP O 1 24 ASN H 2.100 . 2.300 2.309 2.309 2.309 0.009 1 0 "[ ]" 3
22 1 20 ASP O 1 24 ASN N 3.100 2.500 3.300 3.288 3.288 3.288 . 0 0 "[ ]" 3
23 1 21 ALA O 1 25 GLU H 2.100 . 2.300 2.311 2.311 2.311 0.011 1 0 "[ ]" 3
24 1 21 ALA O 1 25 GLU N 3.100 2.500 3.300 3.242 3.242 3.242 . 0 0 "[ ]" 3
25 1 22 TYR O 1 26 LEU H 2.100 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 3
26 1 22 TYR O 1 26 LEU N 3.100 2.500 3.300 3.042 3.042 3.042 . 0 0 "[ ]" 3
27 1 23 CYS O 1 27 CYS H 2.100 . 2.300 2.104 2.104 2.104 . 0 0 "[ ]" 3
28 1 23 CYS O 1 27 CYS N 3.100 2.500 3.300 2.832 2.832 2.832 . 0 0 "[ ]" 3
29 1 24 ASN O 1 28 THR H 2.100 . 2.300 2.355 2.355 2.355 0.055 1 0 "[ ]" 3
30 1 24 ASN O 1 28 THR N 3.100 2.500 3.300 3.234 3.234 3.234 . 0 0 "[ ]" 3
31 1 25 GLU O 1 29 LYS H 2.100 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 3
32 1 25 GLU O 1 29 LYS N 3.100 2.500 3.300 2.915 2.915 2.915 . 0 0 "[ ]" 3
33 1 26 LEU O 1 30 ASN H 2.100 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 3
34 1 26 LEU O 1 30 ASN N 3.100 2.500 3.300 2.988 2.988 2.988 . 0 0 "[ ]" 3
35 1 28 THR O 1 31 GLY H 2.100 . 2.300 2.106 2.106 2.106 . 0 0 "[ ]" 3
36 1 28 THR O 1 31 GLY N 3.100 2.500 3.300 2.960 2.960 2.960 . 0 0 "[ ]" 3
37 1 27 CYS O 1 32 ALA H 2.100 . 2.300 2.104 2.104 2.104 . 0 0 "[ ]" 3
38 1 27 CYS O 1 32 ALA N 3.100 2.500 3.300 2.965 2.965 2.965 . 0 0 "[ ]" 3
39 1 33 SER H 1 50 TYR O 2.100 . 2.300 2.343 2.343 2.343 0.043 1 0 "[ ]" 3
40 1 33 SER N 1 50 TYR O 3.100 2.500 3.300 3.322 3.322 3.322 0.022 1 0 "[ ]" 3
41 1 53 PRO O 1 56 VAL H 2.100 . 2.300 2.106 2.106 2.106 . 0 0 "[ ]" 3
42 1 53 PRO O 1 56 VAL N 3.100 2.500 3.300 2.994 2.994 2.994 . 0 0 "[ ]" 3
43 1 41 GLY O 1 44 GLY H 2.100 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 3
44 1 41 GLY O 1 44 GLY N 3.100 2.500 3.300 3.008 3.008 3.008 . 0 0 "[ ]" 3
45 1 9 LYS H 1 13 CYS O 2.100 . 2.300 2.108 2.108 2.108 . 0 0 "[ ]" 3
46 1 9 LYS N 1 13 CYS O 3.100 2.500 3.300 2.461 2.461 2.461 0.039 1 0 "[ ]" 3
47 1 8 ALA H 1 57 PRO O 2.100 . 2.300 2.315 2.315 2.315 0.015 1 0 "[ ]" 3
48 1 8 ALA N 1 57 PRO O 3.100 2.500 3.300 3.236 3.236 3.236 . 0 0 "[ ]" 3
49 1 6 TYR O 1 59 ARG H 2.100 . 2.300 2.105 2.105 2.105 . 0 0 "[ ]" 3
50 1 6 TYR O 1 59 ARG N 3.100 2.500 3.300 2.843 2.843 2.843 . 0 0 "[ ]" 3
51 1 11 TYR O 1 65 ARG H 2.100 . 2.300 2.366 2.366 2.366 0.066 1 0 "[ ]" 3
52 1 11 TYR O 1 65 ARG N 3.100 2.500 3.300 3.160 3.160 3.160 . 0 0 "[ ]" 3
53 1 12 ASN OD1 1 60 VAL H 2.100 . 2.300 2.227 2.227 2.227 . 0 0 "[ ]" 3
54 1 12 ASN OD1 1 60 VAL N 3.100 2.500 3.300 3.176 3.176 3.176 . 0 0 "[ ]" 3
55 1 12 ASN HD22 1 60 VAL O 2.100 . 2.300 2.118 2.118 2.118 . 0 0 "[ ]" 3
56 1 12 ASN ND2 1 60 VAL O 3.100 2.500 3.300 3.027 3.027 3.027 . 0 0 "[ ]" 3
57 1 12 ASN HD21 1 63 LYS O 2.100 . 2.300 2.357 2.357 2.357 0.057 1 0 "[ ]" 3
58 1 12 ASN ND2 1 63 LYS O 3.100 2.500 3.300 2.919 2.919 2.919 . 0 0 "[ ]" 3
59 1 12 ASN O 1 59 ARG HE 2.100 . 2.300 2.312 2.312 2.312 0.012 1 0 "[ ]" 3
60 1 12 ASN O 1 59 ARG NE 3.100 2.500 3.300 2.662 2.662 2.662 . 0 0 "[ ]" 3
61 1 4 ASP OD1 1 51 ALA H 2.100 . 2.300 2.104 2.104 2.104 . 0 0 "[ ]" 3
62 1 4 ASP OD1 1 51 ALA N 3.100 2.500 3.300 2.964 2.964 2.964 . 0 0 "[ ]" 3
63 1 20 ASP OD1 1 37 CYS H 2.100 . 2.300 2.247 2.247 2.247 . 0 0 "[ ]" 3
64 1 20 ASP OD1 1 37 CYS N 3.100 2.500 3.300 3.223 3.223 3.223 . 0 0 "[ ]" 3
65 1 26 LEU O 1 30 ASN HD21 2.100 . 2.300 2.281 2.281 2.281 . 0 0 "[ ]" 3
66 1 26 LEU O 1 30 ASN ND2 3.100 2.500 3.300 3.223 3.223 3.223 . 0 0 "[ ]" 3
67 1 3 ARG HE 1 56 VAL O 2.100 . 2.300 2.211 2.211 2.211 . 0 0 "[ ]" 3
68 1 3 ARG NE 1 56 VAL O 3.100 2.500 3.300 3.060 3.060 3.060 . 0 0 "[ ]" 3
69 1 2 VAL H 1 54 ASP OD1 2.100 . 2.300 2.429 2.429 2.429 0.129 1 0 "[ ]" 3
70 1 2 VAL N 1 54 ASP OD1 3.100 2.500 3.300 2.531 2.531 2.531 . 0 0 "[ ]" 3
stop_
save_
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