NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381788 |
1j7r   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j7r
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 741
_Distance_constraint_stats_list.Viol_count 330
_Distance_constraint_stats_list.Viol_total 109.763
_Distance_constraint_stats_list.Viol_max 1.769
_Distance_constraint_stats_list.Viol_rms 0.3175
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1481
_Distance_constraint_stats_list.Viol_average_violations_only 0.3326
_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 8 LEU 4.458 1.444 1 1 [+]
1 9 GLY 4.565 1.444 1 1 [+]
1 10 PRO 0.590 0.363 1 0 "[ ]"
1 11 GLU 2.183 0.421 1 0 "[ ]"
1 12 GLU 0.886 0.470 1 0 "[ ]"
1 13 LYS 3.583 1.160 1 1 [+]
1 14 ASP 1.757 0.421 1 0 "[ ]"
1 15 GLU 2.480 0.869 1 1 [+]
1 16 CYS 3.637 1.188 1 1 [+]
1 17 MET 6.207 1.457 1 1 [+]
1 18 LYS 1.793 1.119 1 1 [+]
1 19 ILE 4.200 0.779 1 1 [+]
1 20 PHE 13.976 1.686 1 1 [+]
1 21 ASP 3.258 1.119 1 1 [+]
1 22 ILE 1.276 0.311 1 0 "[ ]"
1 23 PHE 8.873 1.658 1 1 [+]
1 24 ASP 3.253 1.196 1 1 [+]
1 25 ARG 1.742 0.735 1 1 [+]
1 26 ASN 1.301 0.915 1 1 [+]
1 27 ALA 0.592 0.396 1 0 "[ ]"
1 28 GLU 3.367 0.915 1 1 [+]
1 29 ASN 2.299 0.498 1 0 "[ ]"
1 30 ILE 1.624 0.849 1 1 [+]
1 31 ALA 3.112 1.176 1 1 [+]
1 32 PRO 0.462 0.170 1 0 "[ ]"
1 33 VAL 2.447 1.303 1 1 [+]
1 34 SER 0.722 0.446 1 0 "[ ]"
1 35 ASP 3.707 1.055 1 1 [+]
1 36 THR 3.713 1.055 1 1 [+]
1 37 MET 1.257 0.512 1 1 [+]
1 38 ASP 2.406 1.388 1 1 [+]
1 39 MET 1.450 0.720 1 1 [+]
1 40 LEU 5.977 1.596 1 1 [+]
1 41 THR 1.756 1.676 1 1 [+]
1 42 LYS 1.088 0.416 1 0 "[ ]"
1 43 LEU 2.282 0.735 1 1 [+]
1 44 GLY 0.922 0.416 1 0 "[ ]"
1 45 GLN 0.065 0.065 1 0 "[ ]"
1 46 THR 6.471 1.568 1 1 [+]
1 47 TYR 16.598 1.769 1 1 [+]
1 48 THR 0.057 0.049 1 0 "[ ]"
1 51 GLU 0.035 0.035 1 0 "[ ]"
1 52 THR 3.331 1.159 1 1 [+]
1 53 GLU 0.172 0.080 1 0 "[ ]"
1 54 ALA 0.399 0.190 1 0 "[ ]"
1 55 ILE 6.490 1.289 1 1 [+]
1 56 MET 2.978 0.890 1 1 [+]
1 57 LYS 0.327 0.159 1 0 "[ ]"
1 58 GLU 0.330 0.212 1 0 "[ ]"
1 59 ALA 2.329 0.849 1 1 [+]
1 60 ARG 1.028 0.515 1 1 [+]
1 61 GLY 3.438 1.374 1 1 [+]
1 62 PRO 0.000 0.000 . 0 "[ ]"
1 63 LYS 0.163 0.151 1 0 "[ ]"
1 64 GLY 1.609 1.374 1 1 [+]
1 65 ASP 0.074 0.074 1 0 "[ ]"
1 66 LYS 0.000 0.000 . 0 "[ ]"
1 67 LYS 0.306 0.121 1 0 "[ ]"
1 68 ASN 2.364 0.849 1 1 [+]
1 69 ILE 3.166 0.957 1 1 [+]
1 70 GLY 2.387 0.540 1 1 [+]
1 71 PRO 2.025 0.787 1 1 [+]
1 72 GLU 0.983 0.756 1 1 [+]
1 73 GLU 1.502 0.597 1 1 [+]
1 74 TRP 10.927 1.686 1 1 [+]
1 75 LEU 8.919 1.457 1 1 [+]
1 76 THR 0.449 0.213 1 0 "[ ]"
1 77 LEU 0.997 0.231 1 0 "[ ]"
1 78 CYS 0.303 0.230 1 0 "[ ]"
1 79 SER 1.500 0.969 1 1 [+]
1 80 LYS 0.782 0.347 1 0 "[ ]"
1 81 TRP 6.200 1.769 1 1 [+]
1 82 VAL 1.708 1.062 1 1 [+]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 60 ARG H 1 61 GLY H 5.000 3.700 5.000 3.686 3.686 3.686 0.014 1 0 "[ ]" 1
2 1 63 LYS H 1 64 GLY H 2.900 . 2.900 1.948 1.948 1.948 . 0 0 "[ ]" 1
3 1 64 GLY H 1 66 LYS H 5.000 3.700 5.000 4.652 4.652 4.652 . 0 0 "[ ]" 1
4 1 64 GLY H 1 65 ASP H 3.700 2.900 3.700 3.009 3.009 3.009 . 0 0 "[ ]" 1
5 1 63 LYS HA 1 64 GLY H 3.700 2.900 3.700 3.485 3.485 3.485 . 0 0 "[ ]" 1
6 1 61 GLY QA 1 64 GLY H 5.000 3.700 5.000 3.620 3.620 3.620 0.080 1 0 "[ ]" 1
7 1 63 LYS HB3 1 64 GLY H 3.700 2.900 3.700 2.896 2.896 2.896 0.004 1 0 "[ ]" 1
8 1 63 LYS HB2 1 64 GLY H 3.700 2.900 3.700 3.851 3.851 3.851 0.151 1 0 "[ ]" 1
9 1 43 LEU H 1 44 GLY H 2.900 . 2.900 2.331 2.331 2.331 . 0 0 "[ ]" 1
10 1 44 GLY H 1 45 GLN H 2.900 . 2.900 2.541 2.541 2.541 . 0 0 "[ ]" 1
11 1 43 LEU HA 1 44 GLY H 3.700 2.900 3.700 3.482 3.482 3.482 . 0 0 "[ ]" 1
12 1 42 LYS HA 1 44 GLY H 3.700 2.900 3.700 3.874 3.874 3.874 0.174 1 0 "[ ]" 1
13 1 44 GLY H 1 44 GLY HA3 2.900 . 2.900 2.816 2.816 2.816 . 0 0 "[ ]" 1
14 1 44 GLY H 1 44 GLY HA2 3.000 . 3.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
15 1 43 LEU QB 1 44 GLY H 3.700 2.900 3.700 2.771 2.771 2.771 0.129 1 0 "[ ]" 1
16 1 43 LEU HG 1 44 GLY H 5.000 3.700 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
17 1 42 LYS QG 1 44 GLY H 5.000 3.700 5.000 5.416 5.416 5.416 0.416 1 0 "[ ]" 1
18 1 43 LEU QD 1 44 GLY H 5.000 3.700 5.000 3.764 3.764 3.764 . 0 0 "[ ]" 1
19 1 68 ASN HB2 1 70 GLY H 5.500 3.700 5.500 4.344 4.344 4.344 . 0 0 "[ ]" 1
20 1 68 ASN HB3 1 70 GLY H 5.500 3.700 5.500 5.592 5.592 5.592 0.092 1 0 "[ ]" 1
21 1 59 ALA H 1 60 ARG H 3.700 2.900 3.700 3.444 3.444 3.444 . 0 0 "[ ]" 1
22 1 60 ARG H 1 61 GLY QA 5.000 3.700 5.000 5.188 5.188 5.188 0.188 1 0 "[ ]" 1
23 1 60 ARG H 1 60 ARG HA 3.700 2.900 3.700 2.878 2.878 2.878 0.022 1 0 "[ ]" 1
24 1 59 ALA HA 1 60 ARG H 3.700 2.900 3.700 3.559 3.559 3.559 . 0 0 "[ ]" 1
25 1 60 ARG H 1 60 ARG QD 5.000 3.700 5.000 4.115 4.115 4.115 . 0 0 "[ ]" 1
26 1 59 ALA MB 1 60 ARG H 2.900 . 2.900 2.109 2.109 2.109 . 0 0 "[ ]" 1
27 1 60 ARG H 1 60 ARG HB2 2.900 . 2.900 2.503 2.503 2.503 . 0 0 "[ ]" 1
28 1 60 ARG H 1 60 ARG HB3 2.900 . 2.900 2.875 2.875 2.875 . 0 0 "[ ]" 1
29 1 60 ARG H 1 60 ARG QG 3.700 2.900 3.700 4.215 4.215 4.215 0.515 1 1 [+] 1
30 1 29 ASN HB2 1 29 ASN HD22 5.000 3.700 5.000 3.697 3.697 3.697 0.003 1 0 "[ ]" 1
31 1 29 ASN HB3 1 29 ASN HD22 5.000 3.700 5.000 4.110 4.110 4.110 . 0 0 "[ ]" 1
32 1 29 ASN HB2 1 29 ASN HD21 5.000 2.900 5.000 2.897 2.897 2.897 0.003 1 0 "[ ]" 1
33 1 29 ASN HB3 1 29 ASN HD21 5.000 2.900 5.000 3.642 3.642 3.642 . 0 0 "[ ]" 1
34 1 29 ASN H 1 30 ILE H 2.900 . 2.900 2.942 2.942 2.942 0.042 1 0 "[ ]" 1
35 1 28 GLU H 1 30 ILE H 5.000 3.700 5.000 4.567 4.567 4.567 . 0 0 "[ ]" 1
36 1 30 ILE H 1 31 ALA H 5.000 3.700 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
37 1 30 ILE H 1 30 ILE HA 3.000 . 3.000 2.981 2.981 2.981 . 0 0 "[ ]" 1
38 1 29 ASN HA 1 30 ILE H 3.700 2.900 3.700 2.898 2.898 2.898 0.002 1 0 "[ ]" 1
39 1 29 ASN HB2 1 30 ILE H 5.000 3.700 5.000 4.195 4.195 4.195 . 0 0 "[ ]" 1
40 1 29 ASN HB3 1 30 ILE H 5.000 3.700 5.000 4.462 4.462 4.462 . 0 0 "[ ]" 1
41 1 8 LEU HA 1 9 GLY H 2.900 . 2.900 2.353 2.353 2.353 . 0 0 "[ ]" 1
42 1 9 GLY H 1 10 PRO QD 5.000 3.700 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
43 1 8 LEU HG 1 9 GLY H 3.700 2.900 3.700 3.854 3.854 3.854 0.154 1 0 "[ ]" 1
44 1 8 LEU QB 1 9 GLY H 2.900 . 2.900 3.351 3.351 3.351 0.451 1 0 "[ ]" 1
45 1 8 LEU QD 1 9 GLY H 3.700 2.900 3.700 1.456 1.456 1.456 1.444 1 1 [+] 1
46 1 78 CYS H 1 79 SER H 3.000 2.600 3.000 3.051 3.051 3.051 0.051 1 0 "[ ]" 1
47 1 79 SER H 1 81 TRP H 4.400 4.000 4.400 4.423 4.423 4.423 0.023 1 0 "[ ]" 1
48 1 79 SER H 1 80 LYS H 3.000 2.600 3.000 2.748 2.748 2.748 . 0 0 "[ ]" 1
49 1 78 CYS HA 1 79 SER H 3.700 3.300 3.700 3.623 3.623 3.623 . 0 0 "[ ]" 1
50 1 76 THR HA 1 79 SER H 3.600 3.200 3.600 3.199 3.199 3.199 0.001 1 0 "[ ]" 1
51 1 76 THR HB 1 79 SER H 5.000 3.700 5.000 5.213 5.213 5.213 0.213 1 0 "[ ]" 1
52 1 77 LEU HA 1 79 SER H 4.600 4.200 4.600 4.583 4.583 4.583 . 0 0 "[ ]" 1
53 1 78 CYS HB3 1 79 SER H 5.000 3.700 5.000 3.470 3.470 3.470 0.230 1 0 "[ ]" 1
54 1 78 CYS HB2 1 79 SER H 3.700 2.900 3.700 2.893 2.893 2.893 0.007 1 0 "[ ]" 1
55 1 33 VAL H 1 34 SER H 3.000 2.600 3.000 3.082 3.082 3.082 0.082 1 0 "[ ]" 1
56 1 34 SER H 1 35 ASP H 3.000 2.600 3.000 2.886 2.886 2.886 . 0 0 "[ ]" 1
57 1 32 PRO HA 1 34 SER H 5.000 3.700 5.000 4.912 4.912 4.912 . 0 0 "[ ]" 1
58 1 34 SER H 1 34 SER HA 2.900 . 2.900 2.811 2.811 2.811 . 0 0 "[ ]" 1
59 1 34 SER H 1 34 SER QB 3.700 2.900 3.700 2.454 2.454 2.454 0.446 1 0 "[ ]" 1
60 1 33 VAL HA 1 34 SER H 3.700 3.300 3.700 3.588 3.588 3.588 . 0 0 "[ ]" 1
61 1 33 VAL HB 1 34 SER H 3.700 2.900 3.700 3.024 3.024 3.024 . 0 0 "[ ]" 1
62 1 33 VAL QG 1 34 SER H 2.900 . 2.900 1.996 1.996 1.996 . 0 0 "[ ]" 1
63 1 32 PRO HB3 1 34 SER H 5.000 3.700 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 1
64 1 32 PRO HB2 1 34 SER H 3.700 2.900 3.700 2.897 2.897 2.897 0.003 1 0 "[ ]" 1
65 1 37 MET H 1 38 ASP H 3.000 2.600 3.000 2.824 2.824 2.824 . 0 0 "[ ]" 1
66 1 36 THR H 1 37 MET H 3.000 2.600 3.000 3.011 3.011 3.011 0.011 1 0 "[ ]" 1
67 1 36 THR HA 1 37 MET H 3.700 3.300 3.700 3.532 3.532 3.532 . 0 0 "[ ]" 1
68 1 35 ASP HA 1 37 MET H 4.600 4.200 4.600 4.204 4.204 4.204 . 0 0 "[ ]" 1
69 1 37 MET H 1 37 MET HA 3.700 2.900 3.700 2.905 2.905 2.905 . 0 0 "[ ]" 1
70 1 36 THR HB 1 37 MET H 3.700 2.900 3.700 2.898 2.898 2.898 0.002 1 0 "[ ]" 1
71 1 34 SER HA 1 37 MET H 3.600 3.200 3.600 3.192 3.192 3.192 0.008 1 0 "[ ]" 1
72 1 33 VAL HA 1 37 MET H 5.000 3.700 5.000 4.257 4.257 4.257 . 0 0 "[ ]" 1
73 1 37 MET H 1 37 MET HG3 3.700 2.900 3.700 3.719 3.719 3.719 0.019 1 0 "[ ]" 1
74 1 37 MET H 1 37 MET HG2 2.900 . 2.900 2.181 2.181 2.181 . 0 0 "[ ]" 1
75 1 37 MET H 1 37 MET HB3 3.700 2.900 3.700 3.717 3.717 3.717 0.017 1 0 "[ ]" 1
76 1 37 MET H 1 37 MET HB2 2.900 . 2.900 2.739 2.739 2.739 . 0 0 "[ ]" 1
77 1 33 VAL QG 1 37 MET H 5.000 3.700 5.000 4.677 4.677 4.677 . 0 0 "[ ]" 1
78 1 36 THR HG1 1 37 MET H 5.000 3.700 5.000 3.736 3.736 3.736 . 0 0 "[ ]" 1
79 1 81 TRP H 1 82 VAL H 3.000 2.600 3.000 2.643 2.643 2.643 . 0 0 "[ ]" 1
80 1 81 TRP H 1 81 TRP HD1 3.700 2.900 3.700 3.056 3.056 3.056 . 0 0 "[ ]" 1
81 1 80 LYS H 1 81 TRP H 3.000 2.600 3.000 2.654 2.654 2.654 . 0 0 "[ ]" 1
82 1 81 TRP H 1 81 TRP HA 3.700 2.900 3.700 2.936 2.936 2.936 . 0 0 "[ ]" 1
83 1 80 LYS HA 1 81 TRP H 3.700 3.300 3.700 3.570 3.570 3.570 . 0 0 "[ ]" 1
84 1 79 SER HA 1 81 TRP H 4.600 4.200 4.600 4.607 4.607 4.607 0.007 1 0 "[ ]" 1
85 1 78 CYS HA 1 81 TRP H 3.600 3.200 3.600 3.506 3.506 3.506 . 0 0 "[ ]" 1
86 1 81 TRP H 1 81 TRP HB2 2.900 . 2.900 2.197 2.197 2.197 . 0 0 "[ ]" 1
87 1 81 TRP H 1 81 TRP HB3 3.700 2.900 3.700 3.463 3.463 3.463 . 0 0 "[ ]" 1
88 1 45 GLN H 1 46 THR H 3.700 2.900 3.700 2.900 2.900 2.900 . 0 0 "[ ]" 1
89 1 46 THR H 1 47 TYR QE 5.000 3.700 5.000 6.157 6.157 6.157 1.157 1 1 [+] 1
90 1 46 THR H 1 47 TYR QD 5.000 3.700 5.000 6.009 6.009 6.009 1.009 1 1 [+] 1
91 1 46 THR H 1 46 THR HA 2.900 . 2.900 2.941 2.941 2.941 0.041 1 0 "[ ]" 1
92 1 46 THR H 1 46 THR HB 3.700 2.900 3.700 3.691 3.691 3.691 . 0 0 "[ ]" 1
93 1 46 THR H 1 46 THR HG1 3.700 2.900 3.700 2.544 2.544 2.544 0.356 1 0 "[ ]" 1
94 1 68 ASN HB2 1 68 ASN QD 3.700 2.900 3.700 2.679 2.679 2.679 0.221 1 0 "[ ]" 1
95 1 26 ASN H 1 28 GLU H 5.000 3.700 5.000 3.690 3.690 3.690 0.010 1 0 "[ ]" 1
96 1 26 ASN H 1 27 ALA H 2.900 . 2.900 2.598 2.598 2.598 . 0 0 "[ ]" 1
97 1 25 ARG H 1 26 ASN H 2.900 . 2.900 2.955 2.955 2.955 0.055 1 0 "[ ]" 1
98 1 24 ASP HA 1 26 ASN H 5.000 3.700 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
99 1 26 ASN H 1 26 ASN HA 3.000 . 3.000 2.603 2.603 2.603 . 0 0 "[ ]" 1
100 1 26 ASN H 1 27 ALA HA 5.000 3.700 5.000 3.823 3.823 3.823 . 0 0 "[ ]" 1
101 1 25 ARG HA 1 26 ASN H 3.700 2.900 3.700 3.514 3.514 3.514 . 0 0 "[ ]" 1
102 1 26 ASN H 1 26 ASN QB 3.700 3.700 3.700 3.578 3.578 3.578 0.122 1 0 "[ ]" 1
103 1 25 ARG QB 1 26 ASN H 3.700 2.900 3.700 2.701 2.701 2.701 0.199 1 0 "[ ]" 1
104 1 25 ARG QG 1 26 ASN H 5.000 3.700 5.000 3.826 3.826 3.826 . 0 0 "[ ]" 1
105 1 26 ASN H 1 27 ALA MB 5.000 3.700 5.000 4.667 4.667 4.667 . 0 0 "[ ]" 1
106 1 63 LYS H 1 65 ASP H 5.000 3.700 5.000 4.415 4.415 4.415 . 0 0 "[ ]" 1
107 1 63 LYS H 1 63 LYS HA 3.700 2.900 3.700 3.051 3.051 3.051 . 0 0 "[ ]" 1
108 1 63 LYS H 1 63 LYS HB3 3.700 2.900 3.700 2.895 2.895 2.895 0.005 1 0 "[ ]" 1
109 1 63 LYS H 1 63 LYS HB2 3.700 2.900 3.700 2.896 2.896 2.896 0.004 1 0 "[ ]" 1
110 1 20 PHE H 1 21 ASP H 3.000 2.600 3.000 3.009 3.009 3.009 0.009 1 0 "[ ]" 1
111 1 21 ASP H 1 22 ILE H 3.000 2.600 3.000 2.593 2.593 2.593 0.007 1 0 "[ ]" 1
112 1 20 PHE QD 1 21 ASP H 3.700 2.900 3.700 4.519 4.519 4.519 0.819 1 1 [+] 1
113 1 21 ASP H 1 21 ASP HA 3.700 2.900 3.700 2.959 2.959 2.959 . 0 0 "[ ]" 1
114 1 20 PHE HA 1 21 ASP H 3.700 3.300 3.700 3.477 3.477 3.477 . 0 0 "[ ]" 1
115 1 21 ASP H 1 21 ASP QB 2.900 . 2.900 2.299 2.299 2.299 . 0 0 "[ ]" 1
116 1 51 GLU H 1 52 THR H 3.000 2.600 3.000 3.035 3.035 3.035 0.035 1 0 "[ ]" 1
117 1 52 THR H 1 53 GLU H 3.000 2.600 3.000 2.990 2.990 2.990 . 0 0 "[ ]" 1
118 1 52 THR H 1 54 ALA H 4.400 4.000 4.400 4.420 4.420 4.420 0.020 1 0 "[ ]" 1
119 1 52 THR H 1 52 THR HB 3.700 2.900 3.700 3.075 3.075 3.075 . 0 0 "[ ]" 1
120 1 52 THR H 1 52 THR HA 2.900 . 2.900 2.771 2.771 2.771 . 0 0 "[ ]" 1
121 1 52 THR H 1 52 THR HG1 5.000 3.700 5.000 2.541 2.541 2.541 1.159 1 1 [+] 1
122 1 55 ILE H 1 56 MET H 3.000 2.600 3.000 3.046 3.046 3.046 0.046 1 0 "[ ]" 1
123 1 56 MET H 1 57 LYS H 3.000 2.600 3.000 2.769 2.769 2.769 . 0 0 "[ ]" 1
124 1 56 MET H 1 56 MET HA 3.700 2.900 3.700 2.898 2.898 2.898 0.002 1 0 "[ ]" 1
125 1 54 ALA HA 1 56 MET H 4.600 4.200 4.600 4.546 4.546 4.546 . 0 0 "[ ]" 1
126 1 53 GLU HA 1 56 MET H 3.600 3.200 3.600 3.195 3.195 3.195 0.005 1 0 "[ ]" 1
127 1 52 THR HA 1 56 MET H 5.000 3.700 5.000 4.062 4.062 4.062 . 0 0 "[ ]" 1
128 1 55 ILE HA 1 56 MET H 3.700 3.300 3.700 3.462 3.462 3.462 . 0 0 "[ ]" 1
129 1 56 MET H 1 56 MET HB2 2.900 . 2.900 2.503 2.503 2.503 . 0 0 "[ ]" 1
130 1 56 MET H 1 56 MET HB3 3.700 2.900 3.700 3.637 3.637 3.637 . 0 0 "[ ]" 1
131 1 56 MET H 1 56 MET HG3 2.900 . 2.900 2.166 2.166 2.166 . 0 0 "[ ]" 1
132 1 56 MET H 1 56 MET HG2 3.700 2.900 3.700 3.645 3.645 3.645 . 0 0 "[ ]" 1
133 1 55 ILE HB 1 56 MET H 2.900 . 2.900 2.084 2.084 2.084 . 0 0 "[ ]" 1
134 1 55 ILE MG 1 56 MET H 3.700 2.900 3.700 2.800 2.800 2.800 0.100 1 0 "[ ]" 1
135 1 55 ILE QG 1 56 MET H 5.000 3.700 5.000 3.830 3.830 3.830 . 0 0 "[ ]" 1
136 1 55 ILE MD 1 56 MET H 5.000 3.700 5.000 4.235 4.235 4.235 . 0 0 "[ ]" 1
137 1 72 GLU H 1 74 TRP H 4.400 4.000 4.400 4.386 4.386 4.386 . 0 0 "[ ]" 1
138 1 70 GLY H 1 72 GLU H 5.000 3.700 5.000 5.205 5.205 5.205 0.205 1 0 "[ ]" 1
139 1 72 GLU H 1 73 GLU H 3.000 2.600 3.000 2.591 2.591 2.591 0.009 1 0 "[ ]" 1
140 1 72 GLU H 1 72 GLU HA 3.000 . 3.000 3.011 3.011 3.011 0.011 1 0 "[ ]" 1
141 1 16 CYS H 1 17 MET H 3.000 2.600 3.000 3.023 3.023 3.023 0.023 1 0 "[ ]" 1
142 1 15 GLU H 1 16 CYS H 3.000 2.600 3.000 2.875 2.875 2.875 . 0 0 "[ ]" 1
143 1 14 ASP HA 1 16 CYS H 4.600 4.200 4.600 4.727 4.727 4.727 0.127 1 0 "[ ]" 1
144 1 15 GLU HA 1 16 CYS H 3.700 3.300 3.700 3.515 3.515 3.515 . 0 0 "[ ]" 1
145 1 16 CYS H 1 16 CYS HA 2.900 . 2.900 2.852 2.852 2.852 . 0 0 "[ ]" 1
146 1 16 CYS H 1 16 CYS QB 3.700 3.700 3.700 2.794 2.794 2.794 0.906 1 1 [+] 1
147 1 14 ASP QB 1 16 CYS H 5.000 3.700 5.000 4.960 4.960 4.960 . 0 0 "[ ]" 1
148 1 15 GLU QG 1 16 CYS H 3.700 2.900 3.700 4.180 4.180 4.180 0.480 1 0 "[ ]" 1
149 1 15 GLU QB 1 16 CYS H 2.900 . 2.900 2.377 2.377 2.377 . 0 0 "[ ]" 1
150 1 65 ASP H 1 66 LYS H 2.900 . 2.900 2.418 2.418 2.418 . 0 0 "[ ]" 1
151 1 65 ASP H 1 65 ASP HA 3.700 2.900 3.700 3.000 3.000 3.000 . 0 0 "[ ]" 1
152 1 63 LYS HA 1 65 ASP H 5.000 3.700 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 1
153 1 65 ASP H 1 66 LYS HA 5.000 3.700 5.000 4.971 4.971 4.971 . 0 0 "[ ]" 1
154 1 64 GLY QA 1 65 ASP H 3.700 2.900 3.700 2.915 2.915 2.915 . 0 0 "[ ]" 1
155 1 65 ASP H 1 65 ASP QB 3.700 2.900 3.700 2.826 2.826 2.826 0.074 1 0 "[ ]" 1
156 1 31 ALA H 1 69 ILE H 2.900 . 2.900 3.007 3.007 3.007 0.107 1 0 "[ ]" 1
157 1 68 ASN HA 1 69 ILE H 2.900 . 2.900 2.406 2.406 2.406 . 0 0 "[ ]" 1
158 1 30 ILE HA 1 69 ILE H 5.000 3.700 5.000 4.099 4.099 4.099 . 0 0 "[ ]" 1
159 1 32 PRO HA 1 69 ILE H 2.900 . 2.900 2.887 2.887 2.887 . 0 0 "[ ]" 1
160 1 68 ASN HB2 1 69 ILE H 2.900 . 2.900 2.937 2.937 2.937 0.037 1 0 "[ ]" 1
161 1 68 ASN HB3 1 69 ILE H 2.900 . 2.900 2.693 2.693 2.693 . 0 0 "[ ]" 1
162 1 11 GLU H 1 12 GLU H 3.000 2.600 3.000 3.036 3.036 3.036 0.036 1 0 "[ ]" 1
163 1 9 GLY QA 1 11 GLU H 5.000 3.700 5.000 3.699 3.699 3.699 0.001 1 0 "[ ]" 1
164 1 11 GLU H 1 11 GLU HA 2.900 . 2.900 2.805 2.805 2.805 . 0 0 "[ ]" 1
165 1 10 PRO QD 1 11 GLU H 3.700 2.900 3.700 2.927 2.927 2.927 . 0 0 "[ ]" 1
166 1 11 GLU H 1 11 GLU HG3 2.900 . 2.900 2.186 2.186 2.186 . 0 0 "[ ]" 1
167 1 11 GLU H 1 11 GLU HG2 2.900 . 2.900 3.114 3.114 3.114 0.214 1 0 "[ ]" 1
168 1 10 PRO QB 1 11 GLU H 3.700 2.900 3.700 2.673 2.673 2.673 0.227 1 0 "[ ]" 1
169 1 11 GLU H 1 11 GLU QB 2.900 . 2.900 2.469 2.469 2.469 . 0 0 "[ ]" 1
170 1 10 PRO QG 1 11 GLU H 2.900 . 2.900 3.263 3.263 3.263 0.363 1 0 "[ ]" 1
171 1 40 LEU H 1 41 THR H 3.000 2.600 3.000 2.599 2.599 2.599 0.001 1 0 "[ ]" 1
172 1 41 THR H 1 42 LYS H 3.000 2.600 3.000 2.641 2.641 2.641 . 0 0 "[ ]" 1
173 1 41 THR H 1 43 LEU H 5.000 3.700 5.000 4.102 4.102 4.102 . 0 0 "[ ]" 1
174 1 41 THR H 1 41 THR HB 2.900 . 2.900 2.677 2.677 2.677 . 0 0 "[ ]" 1
175 1 40 LEU HA 1 41 THR H 3.700 3.300 3.700 3.410 3.410 3.410 . 0 0 "[ ]" 1
176 1 41 THR H 1 41 THR HA 2.900 . 2.900 2.974 2.974 2.974 0.074 1 0 "[ ]" 1
177 1 41 THR H 1 41 THR HG1 5.000 3.700 5.000 2.024 2.024 2.024 1.676 1 1 [+] 1
178 1 40 LEU QD 1 41 THR H 5.000 3.700 5.000 4.198 4.198 4.198 . 0 0 "[ ]" 1
179 1 77 LEU H 1 78 CYS H 3.000 2.600 3.000 2.687 2.687 2.687 . 0 0 "[ ]" 1
180 1 78 CYS H 1 80 LYS H 4.400 4.000 4.400 4.224 4.224 4.224 . 0 0 "[ ]" 1
181 1 77 LEU HA 1 78 CYS H 3.700 3.300 3.700 3.605 3.605 3.605 . 0 0 "[ ]" 1
182 1 75 LEU HA 1 78 CYS H 3.600 3.200 3.600 3.200 3.200 3.200 . 0 0 "[ ]" 1
183 1 76 THR HA 1 78 CYS H 4.600 4.200 4.600 4.614 4.614 4.614 0.014 1 0 "[ ]" 1
184 1 78 CYS H 1 78 CYS HA 2.900 . 2.900 2.834 2.834 2.834 . 0 0 "[ ]" 1
185 1 75 LEU QD 1 78 CYS H 5.000 3.700 5.000 4.446 4.446 4.446 . 0 0 "[ ]" 1
186 1 35 ASP H 1 36 THR H 3.000 2.600 3.000 2.807 2.807 2.807 . 0 0 "[ ]" 1
187 1 36 THR H 1 39 MET H 5.000 3.700 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
188 1 36 THR H 1 36 THR HA 2.900 . 2.900 2.762 2.762 2.762 . 0 0 "[ ]" 1
189 1 35 ASP HA 1 36 THR H 3.700 3.300 3.700 3.646 3.646 3.646 . 0 0 "[ ]" 1
190 1 34 SER HA 1 36 THR H 4.600 4.200 4.600 4.686 4.686 4.686 0.086 1 0 "[ ]" 1
191 1 36 THR H 1 36 THR HB 2.900 . 2.900 2.764 2.764 2.764 . 0 0 "[ ]" 1
192 1 33 VAL HA 1 36 THR H 3.600 3.200 3.600 3.196 3.196 3.196 0.004 1 0 "[ ]" 1
193 1 35 ASP QB 1 36 THR H 3.700 3.700 3.700 2.645 2.645 2.645 1.055 1 1 [+] 1
194 1 36 THR H 1 36 THR HG1 5.000 3.700 5.000 3.148 3.148 3.148 0.552 1 1 [+] 1
195 1 33 VAL QG 1 36 THR H 5.000 3.700 5.000 4.452 4.452 4.452 . 0 0 "[ ]" 1
196 1 40 LEU H 1 42 LYS H 4.400 4.000 4.400 4.393 4.393 4.393 . 0 0 "[ ]" 1
197 1 37 MET HA 1 40 LEU H 3.600 3.200 3.600 3.681 3.681 3.681 0.081 1 0 "[ ]" 1
198 1 40 LEU H 1 40 LEU HA 2.900 . 2.900 2.976 2.976 2.976 0.076 1 0 "[ ]" 1
199 1 40 LEU H 1 40 LEU QD 5.000 3.700 5.000 2.637 2.637 2.637 1.063 1 1 [+] 1
200 1 68 ASN H 1 69 ILE H 5.000 3.700 5.000 4.374 4.374 4.374 . 0 0 "[ ]" 1
201 1 66 LYS H 1 68 ASN H 6.000 3.700 6.000 5.949 5.949 5.949 . 0 0 "[ ]" 1
202 1 68 ASN H 1 68 ASN HA 3.700 2.900 3.700 3.003 3.003 3.003 . 0 0 "[ ]" 1
203 1 68 ASN H 1 68 ASN HB2 5.000 3.700 5.000 3.317 3.317 3.317 0.383 1 0 "[ ]" 1
204 1 68 ASN H 1 68 ASN HB3 3.700 2.900 3.700 4.040 4.040 4.040 0.340 1 0 "[ ]" 1
205 1 20 PHE H 1 22 ILE H 4.400 4.000 4.400 4.375 4.375 4.375 . 0 0 "[ ]" 1
206 1 21 ASP HA 1 22 ILE H 3.700 3.300 3.700 3.473 3.473 3.473 . 0 0 "[ ]" 1
207 1 18 LYS HA 1 22 ILE H 5.000 3.700 5.000 4.389 4.389 4.389 . 0 0 "[ ]" 1
208 1 22 ILE H 1 22 ILE HA 2.900 . 2.900 3.036 3.036 3.036 0.136 1 0 "[ ]" 1
209 1 20 PHE HA 1 22 ILE H 4.600 4.200 4.600 4.374 4.374 4.374 . 0 0 "[ ]" 1
210 1 21 ASP QB 1 22 ILE H 3.700 2.900 3.700 2.821 2.821 2.821 0.079 1 0 "[ ]" 1
211 1 22 ILE H 1 22 ILE HB 3.700 2.900 3.700 2.880 2.880 2.880 0.020 1 0 "[ ]" 1
212 1 22 ILE H 1 22 ILE HG12 5.000 3.700 5.000 4.101 4.101 4.101 . 0 0 "[ ]" 1
213 1 22 ILE H 1 22 ILE HG13 3.700 2.900 3.700 2.895 2.895 2.895 0.005 1 0 "[ ]" 1
214 1 22 ILE H 1 22 ILE MG 3.700 2.900 3.700 4.011 4.011 4.011 0.311 1 0 "[ ]" 1
215 1 22 ILE H 1 22 ILE MD 5.000 3.700 5.000 4.044 4.044 4.044 . 0 0 "[ ]" 1
216 1 13 LYS H 1 14 ASP H 3.000 2.600 3.000 2.858 2.858 2.858 . 0 0 "[ ]" 1
217 1 14 ASP H 1 16 CYS H 4.400 4.000 4.400 4.351 4.351 4.351 . 0 0 "[ ]" 1
218 1 14 ASP H 1 17 MET H 5.000 3.700 5.000 4.897 4.897 4.897 . 0 0 "[ ]" 1
219 1 14 ASP H 1 14 ASP HA 2.900 . 2.900 2.943 2.943 2.943 0.043 1 0 "[ ]" 1
220 1 12 GLU HA 1 14 ASP H 4.600 4.200 4.600 4.215 4.215 4.215 . 0 0 "[ ]" 1
221 1 13 LYS HA 1 14 ASP H 3.700 3.300 3.700 3.625 3.625 3.625 . 0 0 "[ ]" 1
222 1 14 ASP H 1 14 ASP QB 2.900 . 2.900 2.351 2.351 2.351 . 0 0 "[ ]" 1
223 1 13 LYS QD 1 14 ASP H 5.000 3.700 5.000 4.190 4.190 4.190 . 0 0 "[ ]" 1
224 1 11 GLU HG3 1 14 ASP H 5.000 3.700 5.000 5.321 5.321 5.321 0.321 1 0 "[ ]" 1
225 1 11 GLU HG2 1 14 ASP H 5.000 3.700 5.000 4.123 4.123 4.123 . 0 0 "[ ]" 1
226 1 12 GLU QB 1 14 ASP H 5.000 3.700 5.000 4.911 4.911 4.911 . 0 0 "[ ]" 1
227 1 13 LYS QB 1 14 ASP H 2.900 . 2.900 2.519 2.519 2.519 . 0 0 "[ ]" 1
228 1 74 TRP H 1 75 LEU H 3.000 2.600 3.000 2.776 2.776 2.776 . 0 0 "[ ]" 1
229 1 75 LEU H 1 76 THR H 3.000 2.600 3.000 2.593 2.593 2.593 0.007 1 0 "[ ]" 1
230 1 73 GLU H 1 75 LEU H 4.400 4.000 4.400 4.454 4.454 4.454 0.054 1 0 "[ ]" 1
231 1 75 LEU H 1 77 LEU H 4.400 4.000 4.400 4.036 4.036 4.036 . 0 0 "[ ]" 1
232 1 74 TRP HD1 1 75 LEU H 5.000 3.700 5.000 4.114 4.114 4.114 . 0 0 "[ ]" 1
233 1 75 LEU H 1 75 LEU HA 3.700 2.900 3.700 2.986 2.986 2.986 . 0 0 "[ ]" 1
234 1 74 TRP QB 1 75 LEU H . 3.700 3.700 2.840 2.840 2.840 0.860 1 1 [+] 1
235 1 73 GLU QG 1 75 LEU H 5.000 3.700 5.000 5.200 5.200 5.200 0.200 1 0 "[ ]" 1
236 1 75 LEU H 1 75 LEU QB 2.900 . 2.900 2.461 2.461 2.461 . 0 0 "[ ]" 1
237 1 75 LEU H 1 75 LEU HG 5.500 3.700 5.500 4.362 4.362 4.362 . 0 0 "[ ]" 1
238 1 75 LEU H 1 75 LEU QD 5.000 3.700 5.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
239 1 74 TRP HA 1 75 LEU H 3.700 3.300 3.700 3.585 3.585 3.585 . 0 0 "[ ]" 1
240 1 76 THR H 1 77 LEU H 3.000 2.600 3.000 2.604 2.604 2.604 . 0 0 "[ ]" 1
241 1 76 THR H 1 76 THR HB 5.000 3.700 5.000 3.745 3.745 3.745 . 0 0 "[ ]" 1
242 1 75 LEU HA 1 76 THR H 3.700 3.300 3.700 3.605 3.605 3.605 . 0 0 "[ ]" 1
243 1 73 GLU HA 1 76 THR H 3.600 3.200 3.600 3.647 3.647 3.647 0.047 1 0 "[ ]" 1
244 1 75 LEU QB 1 76 THR H 2.900 . 2.900 2.780 2.780 2.780 . 0 0 "[ ]" 1
245 1 76 THR H 1 76 THR HG1 2.900 . 2.900 2.030 2.030 2.030 . 0 0 "[ ]" 1
246 1 75 LEU QD 1 76 THR H 5.000 3.700 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1
247 1 57 LYS H 1 59 ALA H 4.400 4.000 4.400 4.407 4.407 4.407 0.007 1 0 "[ ]" 1
248 1 55 ILE H 1 57 LYS H 4.400 4.000 4.400 4.501 4.501 4.501 0.101 1 0 "[ ]" 1
249 1 57 LYS H 1 58 GLU H 3.000 2.600 3.000 2.618 2.618 2.618 . 0 0 "[ ]" 1
250 1 56 MET HA 1 57 LYS H 3.700 3.300 3.700 3.520 3.520 3.520 . 0 0 "[ ]" 1
251 1 54 ALA HA 1 57 LYS H 3.600 3.200 3.600 3.542 3.542 3.542 . 0 0 "[ ]" 1
252 1 57 LYS H 1 57 LYS HA 2.900 . 2.900 2.960 2.960 2.960 0.060 1 0 "[ ]" 1
253 1 53 GLU HA 1 57 LYS H 5.000 3.700 5.000 3.864 3.864 3.864 . 0 0 "[ ]" 1
254 1 56 MET HG2 1 57 LYS H 5.000 3.700 5.000 5.159 5.159 5.159 0.159 1 0 "[ ]" 1
255 1 56 MET HG3 1 57 LYS H 5.000 3.700 5.000 4.407 4.407 4.407 . 0 0 "[ ]" 1
256 1 57 LYS H 1 57 LYS QB 2.900 . 2.900 2.311 2.311 2.311 . 0 0 "[ ]" 1
257 1 55 ILE HB 1 57 LYS H 5.000 3.700 5.000 4.772 4.772 4.772 . 0 0 "[ ]" 1
258 1 53 GLU H 1 54 ALA H 3.000 2.600 3.000 3.015 3.015 3.015 0.015 1 0 "[ ]" 1
259 1 53 GLU H 1 53 GLU HA 2.900 . 2.900 2.834 2.834 2.834 . 0 0 "[ ]" 1
260 1 52 THR HA 1 53 GLU H 3.700 3.300 3.700 3.581 3.581 3.581 . 0 0 "[ ]" 1
261 1 52 THR HB 1 53 GLU H 2.900 . 2.900 2.980 2.980 2.980 0.080 1 0 "[ ]" 1
262 1 52 THR HG1 1 53 GLU H 5.000 3.700 5.000 3.868 3.868 3.868 . 0 0 "[ ]" 1
263 1 53 GLU H 1 53 GLU HB3 3.700 2.900 3.700 3.480 3.480 3.480 . 0 0 "[ ]" 1
264 1 53 GLU H 1 53 GLU HB2 2.900 . 2.900 2.180 2.180 2.180 . 0 0 "[ ]" 1
265 1 42 LYS H 1 43 LEU H 2.900 . 2.900 2.674 2.674 2.674 . 0 0 "[ ]" 1
266 1 40 LEU H 1 43 LEU H 5.000 3.700 5.000 4.608 4.608 4.608 . 0 0 "[ ]" 1
267 1 43 LEU H 1 43 LEU HA 2.900 . 2.900 2.931 2.931 2.931 0.031 1 0 "[ ]" 1
268 1 42 LYS HA 1 43 LEU H 3.700 2.900 3.700 3.575 3.575 3.575 . 0 0 "[ ]" 1
269 1 43 LEU H 1 44 GLY HA2 5.000 3.700 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1
270 1 42 LYS QB 1 43 LEU H 3.700 2.900 3.700 2.743 2.743 2.743 0.157 1 0 "[ ]" 1
271 1 43 LEU H 1 43 LEU QB 2.900 . 2.900 1.997 1.997 1.997 . 0 0 "[ ]" 1
272 1 43 LEU H 1 43 LEU HG 3.700 2.900 3.700 4.175 4.175 4.175 0.475 1 0 "[ ]" 1
273 1 43 LEU H 1 43 LEU QD 3.700 3.700 3.700 3.557 3.557 3.557 0.143 1 0 "[ ]" 1
274 1 80 LYS H 1 82 VAL H 4.400 4.000 4.400 4.011 4.011 4.011 . 0 0 "[ ]" 1
275 1 80 LYS H 1 80 LYS HA 2.900 . 2.900 2.948 2.948 2.948 0.048 1 0 "[ ]" 1
276 1 79 SER HA 1 80 LYS H 3.700 3.300 3.700 3.530 3.530 3.530 . 0 0 "[ ]" 1
277 1 78 CYS HA 1 80 LYS H 4.600 4.200 4.600 4.308 4.308 4.308 . 0 0 "[ ]" 1
278 1 79 SER QB 1 80 LYS H 3.700 2.900 3.700 3.514 3.514 3.514 . 0 0 "[ ]" 1
279 1 80 LYS H 1 80 LYS QB 2.900 . 2.900 2.275 2.275 2.275 . 0 0 "[ ]" 1
280 1 80 LYS H 1 80 LYS QD 2.900 . 2.900 3.234 3.234 3.234 0.334 1 0 "[ ]" 1
281 1 80 LYS H 1 80 LYS QG 3.700 2.900 3.700 2.847 2.847 2.847 0.053 1 0 "[ ]" 1
282 1 80 LYS H 1 80 LYS QE 3.700 2.900 3.700 4.047 4.047 4.047 0.347 1 0 "[ ]" 1
283 1 28 GLU H 1 29 ASN H 2.900 . 2.900 1.810 1.810 1.810 . 0 0 "[ ]" 1
284 1 27 ALA H 1 28 GLU H 3.700 2.900 3.700 3.340 3.340 3.340 . 0 0 "[ ]" 1
285 1 28 GLU H 1 28 GLU HA 3.700 2.900 3.700 2.904 2.904 2.904 . 0 0 "[ ]" 1
286 1 27 ALA HA 1 28 GLU H 2.900 . 2.900 2.186 2.186 2.186 . 0 0 "[ ]" 1
287 1 26 ASN QB 1 28 GLU H 5.000 3.700 5.000 5.915 5.915 5.915 0.915 1 1 [+] 1
288 1 28 GLU H 1 28 GLU QG 2.900 . 2.900 3.608 3.608 3.608 0.708 1 1 [+] 1
289 1 28 GLU H 1 28 GLU QB 3.700 2.900 3.700 3.034 3.034 3.034 . 0 0 "[ ]" 1
290 1 27 ALA MB 1 28 GLU H 3.700 2.900 3.700 3.577 3.577 3.577 . 0 0 "[ ]" 1
291 1 12 GLU H 1 13 LYS H 3.000 2.600 3.000 2.729 2.729 2.729 . 0 0 "[ ]" 1
292 1 12 GLU HA 1 13 LYS H 3.700 3.300 3.700 3.519 3.519 3.519 . 0 0 "[ ]" 1
293 1 13 LYS H 1 13 LYS HA 3.700 2.900 3.700 2.894 2.894 2.894 0.006 1 0 "[ ]" 1
294 1 13 LYS H 1 13 LYS QE 5.000 3.700 5.000 4.563 4.563 4.563 . 0 0 "[ ]" 1
295 1 12 GLU QG 1 13 LYS H . 3.700 3.700 4.170 4.170 4.170 0.470 1 0 "[ ]" 1
296 1 12 GLU QB 1 13 LYS H 3.700 2.900 3.700 2.751 2.751 2.751 0.149 1 0 "[ ]" 1
297 1 13 LYS H 1 13 LYS QB 2.900 . 2.900 2.143 2.143 2.143 . 0 0 "[ ]" 1
298 1 13 LYS H 1 13 LYS QD 5.000 3.700 5.000 4.780 4.780 4.780 . 0 0 "[ ]" 1
299 1 13 LYS H 1 75 LEU QD 5.000 3.700 5.000 4.797 4.797 4.797 . 0 0 "[ ]" 1
300 1 24 ASP HA 1 25 ARG H 3.700 2.900 3.700 3.475 3.475 3.475 . 0 0 "[ ]" 1
301 1 25 ARG H 1 25 ARG HA 3.000 . 3.000 2.454 2.454 2.454 . 0 0 "[ ]" 1
302 1 23 PHE HA 1 25 ARG H 5.000 3.700 5.000 3.693 3.693 3.693 0.007 1 0 "[ ]" 1
303 1 23 PHE HB3 1 25 ARG H 5.000 3.700 5.000 5.246 5.246 5.246 0.246 1 0 "[ ]" 1
304 1 23 PHE HB2 1 25 ARG H 5.000 3.700 5.000 4.942 4.942 4.942 . 0 0 "[ ]" 1
305 1 24 ASP HB3 1 25 ARG H 5.000 3.700 5.000 3.698 3.698 3.698 0.002 1 0 "[ ]" 1
306 1 24 ASP HB2 1 25 ARG H 5.000 3.700 5.000 4.477 4.477 4.477 . 0 0 "[ ]" 1
307 1 25 ARG H 1 25 ARG QD 3.700 2.900 3.700 3.358 3.358 3.358 . 0 0 "[ ]" 1
308 1 25 ARG H 1 25 ARG QB 2.900 . 2.900 3.635 3.635 3.635 0.735 1 1 [+] 1
309 1 25 ARG H 1 25 ARG QG 3.700 2.900 3.700 3.402 3.402 3.402 . 0 0 "[ ]" 1
310 1 9 GLY H 1 12 GLU H 5.000 3.700 5.000 4.310 4.310 4.310 . 0 0 "[ ]" 1
311 1 9 GLY QA 1 12 GLU H . 3.700 3.700 3.932 3.932 3.932 0.232 1 0 "[ ]" 1
312 1 12 GLU H 1 12 GLU HA 3.000 . 3.000 2.883 2.883 2.883 . 0 0 "[ ]" 1
313 1 11 GLU HA 1 12 GLU H 3.700 3.300 3.700 3.300 3.300 3.300 . 0 0 "[ ]" 1
314 1 8 LEU QD 1 12 GLU H 5.000 3.700 5.000 4.497 4.497 4.497 . 0 0 "[ ]" 1
315 1 39 MET H 1 41 THR H 4.400 4.000 4.400 4.044 4.044 4.044 . 0 0 "[ ]" 1
316 1 39 MET H 1 40 LEU H 3.000 2.600 3.000 3.024 3.024 3.024 0.024 1 0 "[ ]" 1
317 1 37 MET HA 1 39 MET H 4.600 4.200 4.600 4.196 4.196 4.196 0.004 1 0 "[ ]" 1
318 1 38 ASP HA 1 39 MET H 3.700 3.300 3.700 3.506 3.506 3.506 . 0 0 "[ ]" 1
319 1 39 MET H 1 39 MET HA 3.700 2.900 3.700 2.891 2.891 2.891 0.009 1 0 "[ ]" 1
320 1 15 GLU H 1 17 MET H 4.400 4.000 4.400 4.450 4.450 4.450 0.050 1 0 "[ ]" 1
321 1 13 LYS H 1 15 GLU H 4.400 4.000 4.400 4.217 4.217 4.217 . 0 0 "[ ]" 1
322 1 15 GLU H 1 18 LYS H 5.000 3.700 5.000 4.561 4.561 4.561 . 0 0 "[ ]" 1
323 1 14 ASP HA 1 15 GLU H 3.700 3.300 3.700 3.546 3.546 3.546 . 0 0 "[ ]" 1
324 1 15 GLU H 1 15 GLU HA 3.000 . 3.000 2.891 2.891 2.891 . 0 0 "[ ]" 1
325 1 13 LYS HA 1 15 GLU H 4.600 4.200 4.600 4.555 4.555 4.555 . 0 0 "[ ]" 1
326 1 14 ASP QB 1 15 GLU H 2.900 2.900 2.900 2.488 2.488 2.488 0.412 1 0 "[ ]" 1
327 1 15 GLU H 1 15 GLU QG 2.900 . 2.900 2.671 2.671 2.671 . 0 0 "[ ]" 1
328 1 15 GLU H 1 15 GLU QB . 2.900 2.900 2.356 2.356 2.356 0.544 1 1 [+] 1
329 1 73 GLU H 1 74 TRP H 3.000 2.600 3.000 2.595 2.595 2.595 0.005 1 0 "[ ]" 1
330 1 73 GLU H 1 76 THR H 5.000 3.700 5.000 4.856 4.856 4.856 . 0 0 "[ ]" 1
331 1 73 GLU H 1 73 GLU HA 2.900 . 2.900 2.939 2.939 2.939 0.039 1 0 "[ ]" 1
332 1 72 GLU HA 1 73 GLU H 3.700 3.300 3.700 3.564 3.564 3.564 . 0 0 "[ ]" 1
333 1 31 ALA H 1 68 ASN HA 5.000 3.700 5.000 4.978 4.978 4.978 . 0 0 "[ ]" 1
334 1 30 ILE HA 1 31 ALA H 2.900 . 2.900 2.093 2.093 2.093 . 0 0 "[ ]" 1
335 1 29 ASN HA 1 31 ALA H 5.000 3.700 5.000 5.097 5.097 5.097 0.097 1 0 "[ ]" 1
336 1 31 ALA H 1 31 ALA MB 2.900 . 2.900 2.396 2.396 2.396 . 0 0 "[ ]" 1
337 1 46 THR H 1 47 TYR H 5.000 3.700 5.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
338 1 47 TYR H 1 47 TYR QD 3.700 2.900 3.700 4.483 4.483 4.483 0.783 1 1 [+] 1
339 1 47 TYR H 1 47 TYR HA 3.700 2.900 3.700 2.986 2.986 2.986 . 0 0 "[ ]" 1
340 1 46 THR HA 1 47 TYR H 3.700 2.900 3.700 2.880 2.880 2.880 0.020 1 0 "[ ]" 1
341 1 47 TYR H 1 47 TYR QB . 2.900 2.900 2.707 2.707 2.707 0.193 1 0 "[ ]" 1
342 1 46 THR HB 1 47 TYR H 3.700 2.900 3.700 3.643 3.643 3.643 . 0 0 "[ ]" 1
343 1 46 THR HG1 1 47 TYR H 5.000 3.700 5.000 2.707 2.707 2.707 0.993 1 1 [+] 1
344 1 19 ILE H 1 20 PHE H 3.000 2.600 3.000 2.679 2.679 2.679 . 0 0 "[ ]" 1
345 1 20 PHE H 1 20 PHE QD 3.700 2.900 3.700 3.995 3.995 3.995 0.295 1 0 "[ ]" 1
346 1 20 PHE H 1 74 TRP HE1 3.700 2.900 3.700 3.563 3.563 3.563 . 0 0 "[ ]" 1
347 1 17 MET HA 1 20 PHE H 3.600 3.200 3.600 3.193 3.193 3.193 0.007 1 0 "[ ]" 1
348 1 18 LYS HA 1 20 PHE H 4.600 4.200 4.600 4.679 4.679 4.679 0.079 1 0 "[ ]" 1
349 1 20 PHE H 1 20 PHE HA 2.900 . 2.900 2.790 2.790 2.790 . 0 0 "[ ]" 1
350 1 20 PHE H 1 20 PHE QB 2.900 2.900 2.900 2.099 2.099 2.099 0.801 1 1 [+] 1
351 1 17 MET H 1 18 LYS H 3.000 2.600 3.000 2.601 2.601 2.601 . 0 0 "[ ]" 1
352 1 17 MET H 1 19 ILE H 4.400 4.000 4.400 4.407 4.407 4.407 0.007 1 0 "[ ]" 1
353 1 17 MET H 1 17 MET HA 3.700 2.900 3.700 2.951 2.951 2.951 . 0 0 "[ ]" 1
354 1 14 ASP HA 1 17 MET H 3.600 3.200 3.600 3.625 3.625 3.625 0.025 1 0 "[ ]" 1
355 1 15 GLU HA 1 17 MET H 4.600 4.200 4.600 4.724 4.724 4.724 0.124 1 0 "[ ]" 1
356 1 16 CYS HA 1 17 MET H 3.700 3.300 3.700 3.602 3.602 3.602 . 0 0 "[ ]" 1
357 1 16 CYS QB 1 17 MET H . 3.700 3.700 2.839 2.839 2.839 0.861 1 1 [+] 1
358 1 17 MET H 1 17 MET QG 3.700 2.900 3.700 4.174 4.174 4.174 0.474 1 0 "[ ]" 1
359 1 17 MET H 1 17 MET HB2 2.900 . 2.900 2.433 2.433 2.433 . 0 0 "[ ]" 1
360 1 17 MET H 1 17 MET HB3 3.700 2.900 3.700 3.176 3.176 3.176 . 0 0 "[ ]" 1
361 1 17 MET H 1 75 LEU QD 3.700 2.900 3.700 2.153 2.153 2.153 0.747 1 1 [+] 1
362 1 17 MET H 1 75 LEU QB 5.000 3.700 5.000 4.716 4.716 4.716 . 0 0 "[ ]" 1
363 1 27 ALA H 1 29 ASN H 5.000 3.700 5.000 4.690 4.690 4.690 . 0 0 "[ ]" 1
364 1 28 GLU HA 1 29 ASN H 3.700 2.900 3.700 3.496 3.496 3.496 . 0 0 "[ ]" 1
365 1 29 ASN H 1 29 ASN HA 2.900 . 2.900 2.382 2.382 2.382 . 0 0 "[ ]" 1
366 1 27 ALA HA 1 29 ASN H 5.000 3.700 5.000 3.860 3.860 3.860 . 0 0 "[ ]" 1
367 1 29 ASN H 1 29 ASN HB2 5.000 3.700 5.000 3.540 3.540 3.540 0.160 1 0 "[ ]" 1
368 1 29 ASN H 1 29 ASN HB3 3.700 2.900 3.700 4.085 4.085 4.085 0.385 1 0 "[ ]" 1
369 1 28 GLU QG 1 29 ASN H 3.700 2.900 3.700 2.673 2.673 2.673 0.227 1 0 "[ ]" 1
370 1 28 GLU QB 1 29 ASN H 5.000 3.700 5.000 3.217 3.217 3.217 0.483 1 0 "[ ]" 1
371 1 27 ALA MB 1 29 ASN H 5.000 3.700 5.000 5.063 5.063 5.063 0.063 1 0 "[ ]" 1
372 1 74 TRP H 1 74 TRP HA 2.900 . 2.900 2.916 2.916 2.916 0.016 1 0 "[ ]" 1
373 1 73 GLU HA 1 74 TRP H 3.700 3.300 3.700 3.552 3.552 3.552 . 0 0 "[ ]" 1
374 1 74 TRP H 1 74 TRP QB 2.900 2.900 2.900 2.198 2.198 2.198 0.702 1 1 [+] 1
375 1 73 GLU QG 1 74 TRP H 2.900 . 2.900 3.448 3.448 3.448 0.548 1 1 [+] 1
376 1 73 GLU HB2 1 74 TRP H 5.000 3.700 5.000 4.130 4.130 4.130 . 0 0 "[ ]" 1
377 1 73 GLU HB3 1 74 TRP H 3.700 2.900 3.700 2.896 2.896 2.896 0.004 1 0 "[ ]" 1
378 1 65 ASP HA 1 66 LYS H 5.000 2.900 5.000 3.523 3.523 3.523 . 0 0 "[ ]" 1
379 1 66 LYS H 1 66 LYS HA 3.700 2.900 3.700 2.957 2.957 2.957 . 0 0 "[ ]" 1
380 1 64 GLY QA 1 66 LYS H 5.000 3.700 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
381 1 33 VAL H 1 35 ASP H 4.400 4.000 4.400 4.387 4.387 4.387 . 0 0 "[ ]" 1
382 1 35 ASP H 1 35 ASP HA 2.900 . 2.900 2.954 2.954 2.954 0.054 1 0 "[ ]" 1
383 1 34 SER HA 1 35 ASP H 3.700 3.300 3.700 3.500 3.500 3.500 . 0 0 "[ ]" 1
384 1 33 VAL HA 1 35 ASP H 4.600 4.200 4.600 4.202 4.202 4.202 . 0 0 "[ ]" 1
385 1 34 SER QB 1 35 ASP H 3.700 2.900 3.700 3.409 3.409 3.409 . 0 0 "[ ]" 1
386 1 35 ASP H 1 35 ASP QB 2.900 2.900 2.900 2.129 2.129 2.129 0.771 1 1 [+] 1
387 1 33 VAL HB 1 35 ASP H 5.000 3.700 5.000 5.078 5.078 5.078 0.078 1 0 "[ ]" 1
388 1 33 VAL QG 1 35 ASP H 5.000 3.700 5.000 4.251 4.251 4.251 . 0 0 "[ ]" 1
389 1 18 LYS H 1 19 ILE H 3.000 2.600 3.000 2.861 2.861 2.861 . 0 0 "[ ]" 1
390 1 16 CYS H 1 18 LYS H 4.400 4.000 4.400 3.998 3.998 3.998 0.002 1 0 "[ ]" 1
391 1 18 LYS H 1 20 PHE H 4.400 4.000 4.400 4.209 4.209 4.209 . 0 0 "[ ]" 1
392 1 17 MET HA 1 18 LYS H 3.700 3.300 3.700 3.517 3.517 3.517 . 0 0 "[ ]" 1
393 1 14 ASP HA 1 18 LYS H 5.000 3.700 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
394 1 18 LYS H 1 18 LYS HA 2.900 . 2.900 2.845 2.845 2.845 . 0 0 "[ ]" 1
395 1 15 GLU HA 1 18 LYS H 3.600 3.200 3.600 3.384 3.384 3.384 . 0 0 "[ ]" 1
396 1 17 MET QG 1 18 LYS H 5.000 3.700 5.000 4.408 4.408 4.408 . 0 0 "[ ]" 1
397 1 17 MET HB2 1 18 LYS H 5.000 3.700 5.000 3.800 3.800 3.800 . 0 0 "[ ]" 1
398 1 17 MET HB3 1 18 LYS H 3.700 2.900 3.700 3.126 3.126 3.126 . 0 0 "[ ]" 1
399 1 18 LYS H 1 18 LYS HB3 2.900 . 2.900 2.912 2.912 2.912 0.012 1 0 "[ ]" 1
400 1 18 LYS H 1 18 LYS HB2 2.900 . 2.900 2.278 2.278 2.278 . 0 0 "[ ]" 1
401 1 18 LYS H 1 18 LYS QG 3.700 2.900 3.700 4.092 4.092 4.092 0.392 1 0 "[ ]" 1
402 1 18 LYS H 1 18 LYS QD 3.700 2.900 3.700 3.889 3.889 3.889 0.189 1 0 "[ ]" 1
403 1 55 ILE H 1 58 GLU H 5.000 3.700 5.000 4.948 4.948 4.948 . 0 0 "[ ]" 1
404 1 54 ALA H 1 55 ILE H 3.000 2.600 3.000 3.190 3.190 3.190 0.190 1 0 "[ ]" 1
405 1 54 ALA HA 1 55 ILE H 3.700 3.300 3.700 3.570 3.570 3.570 . 0 0 "[ ]" 1
406 1 53 GLU HA 1 55 ILE H 4.600 4.200 4.600 4.604 4.604 4.604 0.004 1 0 "[ ]" 1
407 1 55 ILE H 1 55 ILE HA 2.900 . 2.900 2.807 2.807 2.807 . 0 0 "[ ]" 1
408 1 54 ALA MB 1 55 ILE H 2.900 . 2.900 2.242 2.242 2.242 . 0 0 "[ ]" 1
409 1 55 ILE H 1 55 ILE HB 3.700 2.900 3.700 2.886 2.886 2.886 0.014 1 0 "[ ]" 1
410 1 55 ILE H 1 55 ILE MG 3.700 2.900 3.700 3.992 3.992 3.992 0.292 1 0 "[ ]" 1
411 1 55 ILE H 1 55 ILE QG 2.900 2.900 2.900 2.549 2.549 2.549 0.351 1 0 "[ ]" 1
412 1 55 ILE H 1 55 ILE MD 5.000 3.700 5.000 4.154 4.154 4.154 . 0 0 "[ ]" 1
413 1 27 ALA H 1 28 GLU HA 5.000 3.700 5.000 4.585 4.585 4.585 . 0 0 "[ ]" 1
414 1 27 ALA H 1 27 ALA HA 2.900 . 2.900 2.908 2.908 2.908 0.008 1 0 "[ ]" 1
415 1 25 ARG HA 1 27 ALA H 5.000 3.700 5.000 4.934 4.934 4.934 . 0 0 "[ ]" 1
416 1 26 ASN HA 1 27 ALA H 3.700 2.900 3.700 3.488 3.488 3.488 . 0 0 "[ ]" 1
417 1 26 ASN QB 1 27 ALA H 3.700 2.900 3.700 3.257 3.257 3.257 . 0 0 "[ ]" 1
418 1 27 ALA H 1 27 ALA MB 2.900 . 2.900 2.959 2.959 2.959 0.059 1 0 "[ ]" 1
419 1 27 ALA H 1 28 GLU QB 5.000 3.700 5.000 3.304 3.304 3.304 0.396 1 0 "[ ]" 1
420 1 27 ALA H 1 28 GLU QG 5.000 3.700 5.000 5.066 5.066 5.066 0.066 1 0 "[ ]" 1
421 1 54 ALA H 1 56 MET H 4.400 4.000 4.400 4.474 4.474 4.474 0.074 1 0 "[ ]" 1
422 1 54 ALA H 1 54 ALA HA 2.900 . 2.900 2.764 2.764 2.764 . 0 0 "[ ]" 1
423 1 53 GLU HA 1 54 ALA H 3.700 3.300 3.700 3.604 3.604 3.604 . 0 0 "[ ]" 1
424 1 52 THR HA 1 54 ALA H 4.600 4.200 4.600 4.192 4.192 4.192 0.008 1 0 "[ ]" 1
425 1 53 GLU QG 1 54 ALA H 5.000 3.700 5.000 4.354 4.354 4.354 . 0 0 "[ ]" 1
426 1 53 GLU HB3 1 54 ALA H 2.900 . 2.900 2.745 2.745 2.745 . 0 0 "[ ]" 1
427 1 53 GLU HB2 1 54 ALA H 2.900 . 2.900 2.967 2.967 2.967 0.067 1 0 "[ ]" 1
428 1 54 ALA H 1 54 ALA MB 2.900 . 2.900 2.167 2.167 2.167 . 0 0 "[ ]" 1
429 1 23 PHE H 1 24 ASP H 2.900 . 2.900 2.181 2.181 2.181 . 0 0 "[ ]" 1
430 1 24 ASP H 1 24 ASP HA 2.900 . 2.900 3.020 3.020 3.020 0.120 1 0 "[ ]" 1
431 1 21 ASP HA 1 24 ASP H 3.700 2.900 3.700 3.723 3.723 3.723 0.023 1 0 "[ ]" 1
432 1 23 PHE HA 1 24 ASP H 3.700 2.900 3.700 3.400 3.400 3.400 . 0 0 "[ ]" 1
433 1 22 ILE HA 1 24 ASP H 5.000 3.700 5.000 4.107 4.107 4.107 . 0 0 "[ ]" 1
434 1 20 PHE HA 1 24 ASP H 5.000 3.700 5.000 3.698 3.698 3.698 0.002 1 0 "[ ]" 1
435 1 23 PHE HB3 1 24 ASP H 5.000 3.700 5.000 3.988 3.988 3.988 . 0 0 "[ ]" 1
436 1 23 PHE HB2 1 24 ASP H 3.700 2.900 3.700 3.279 3.279 3.279 . 0 0 "[ ]" 1
437 1 24 ASP H 1 24 ASP HB3 2.900 . 2.900 2.446 2.446 2.446 . 0 0 "[ ]" 1
438 1 24 ASP H 1 24 ASP HB2 3.700 2.900 3.700 3.657 3.657 3.657 . 0 0 "[ ]" 1
439 1 22 ILE MG 1 24 ASP H 5.000 3.700 5.000 4.703 4.703 4.703 . 0 0 "[ ]" 1
440 1 42 LYS H 1 44 GLY H 5.000 3.700 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 1
441 1 42 LYS H 1 42 LYS HA 2.900 . 2.900 2.977 2.977 2.977 0.077 1 0 "[ ]" 1
442 1 58 GLU H 1 59 ALA H 3.000 2.600 3.000 2.666 2.666 2.666 . 0 0 "[ ]" 1
443 1 59 ALA H 1 61 GLY H 5.000 3.700 5.000 5.359 5.359 5.359 0.359 1 0 "[ ]" 1
444 1 56 MET HA 1 59 ALA H 5.000 3.700 5.000 4.120 4.120 4.120 . 0 0 "[ ]" 1
445 1 58 GLU HA 1 59 ALA H 3.700 2.900 3.700 3.522 3.522 3.522 . 0 0 "[ ]" 1
446 1 58 GLU HG3 1 59 ALA H 2.900 . 2.900 2.742 2.742 2.742 . 0 0 "[ ]" 1
447 1 58 GLU HG2 1 59 ALA H 2.900 . 2.900 2.429 2.429 2.429 . 0 0 "[ ]" 1
448 1 58 GLU QB 1 59 ALA H 3.700 2.900 3.700 3.576 3.576 3.576 . 0 0 "[ ]" 1
449 1 59 ALA H 1 59 ALA MB 2.900 . 2.900 2.319 2.319 2.319 . 0 0 "[ ]" 1
450 1 55 ILE MG 1 59 ALA H 5.000 3.700 5.000 4.047 4.047 4.047 . 0 0 "[ ]" 1
451 1 38 ASP H 1 41 THR H 5.000 3.700 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1
452 1 35 ASP H 1 38 ASP H 5.000 3.700 5.000 4.994 4.994 4.994 . 0 0 "[ ]" 1
453 1 81 TRP HA 1 82 VAL H 3.700 3.300 3.700 3.513 3.513 3.513 . 0 0 "[ ]" 1
454 1 80 LYS HA 1 82 VAL H 4.600 4.200 4.600 4.559 4.559 4.559 . 0 0 "[ ]" 1
455 1 82 VAL H 1 82 VAL HA 3.700 2.900 3.700 2.963 2.963 2.963 . 0 0 "[ ]" 1
456 1 78 CYS HA 1 82 VAL H 5.000 3.700 5.000 3.699 3.699 3.699 0.001 1 0 "[ ]" 1
457 1 82 VAL H 1 82 VAL HB 2.900 . 2.900 2.466 2.466 2.466 . 0 0 "[ ]" 1
458 1 82 VAL H 1 82 VAL QG 2.900 . 2.900 2.319 2.319 2.319 . 0 0 "[ ]" 1
459 1 33 VAL H 1 69 ILE H 5.000 3.700 5.000 5.145 5.145 5.145 0.145 1 0 "[ ]" 1
460 1 33 VAL H 1 68 ASN HA 3.700 2.900 3.700 3.788 3.788 3.788 0.088 1 0 "[ ]" 1
461 1 32 PRO HA 1 33 VAL H 2.900 . 2.900 2.592 2.592 2.592 . 0 0 "[ ]" 1
462 1 33 VAL H 1 33 VAL HA 3.700 2.900 3.700 2.884 2.884 2.884 0.016 1 0 "[ ]" 1
463 1 33 VAL H 1 33 VAL QG 2.900 . 2.900 1.790 1.790 1.790 0.010 1 0 "[ ]" 1
464 1 33 VAL H 1 33 VAL HB 3.700 2.900 3.700 3.743 3.743 3.743 0.043 1 0 "[ ]" 1
465 1 8 LEU H 1 8 LEU QD 3.700 3.700 3.700 3.470 3.470 3.470 0.230 1 0 "[ ]" 1
466 1 8 LEU H 1 8 LEU HG 3.700 2.900 3.700 4.755 4.755 4.755 1.055 1 1 [+] 1
467 1 8 LEU H 1 8 LEU QB 2.900 . 2.900 2.645 2.645 2.645 . 0 0 "[ ]" 1
468 1 76 THR HB 1 77 LEU H 3.700 2.900 3.700 3.868 3.868 3.868 0.168 1 0 "[ ]" 1
469 1 77 LEU H 1 77 LEU HA 2.900 . 2.900 2.960 2.960 2.960 0.060 1 0 "[ ]" 1
470 1 76 THR HA 1 77 LEU H 3.700 3.300 3.700 3.561 3.561 3.561 . 0 0 "[ ]" 1
471 1 76 THR HG1 1 77 LEU H 3.700 . 3.700 2.071 2.071 2.071 . 0 0 "[ ]" 1
472 1 77 LEU H 1 77 LEU MD1 5.000 3.700 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1
473 1 77 LEU H 1 77 LEU MD2 5.000 3.700 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
474 1 24 ASP HA 1 74 TRP HE1 5.000 3.700 5.000 5.619 5.619 5.619 0.619 1 1 [+] 1
475 1 19 ILE HA 1 74 TRP HE1 5.000 3.700 5.000 4.819 4.819 4.819 . 0 0 "[ ]" 1
476 1 20 PHE HA 1 74 TRP HE1 2.900 . 2.900 2.447 2.447 2.447 . 0 0 "[ ]" 1
477 1 20 PHE QB 1 74 TRP HE1 3.700 3.700 3.700 3.916 3.916 3.916 0.216 1 0 "[ ]" 1
478 1 55 ILE HA 1 81 TRP HE1 5.000 3.700 5.000 4.192 4.192 4.192 . 0 0 "[ ]" 1
479 1 55 ILE HB 1 81 TRP HE1 5.000 3.700 5.000 5.631 5.631 5.631 0.631 1 1 [+] 1
480 1 55 ILE MG 1 81 TRP HE1 5.000 3.700 5.000 5.392 5.392 5.392 0.392 1 0 "[ ]" 1
481 1 55 ILE QG 1 81 TRP HE1 5.000 3.700 5.000 3.275 3.275 3.275 0.425 1 0 "[ ]" 1
482 1 52 THR H 1 55 ILE MD 5.000 3.700 5.000 4.988 4.988 4.988 . 0 0 "[ ]" 1
483 1 30 ILE HA 1 70 GLY QA 2.900 . 2.900 1.841 1.841 1.841 . 0 0 "[ ]" 1
484 1 32 PRO HA 1 68 ASN HA 2.900 . 2.900 1.905 1.905 1.905 . 0 0 "[ ]" 1
485 1 21 ASP H 1 74 TRP HE1 5.000 3.700 5.000 5.312 5.312 5.312 0.312 1 0 "[ ]" 1
486 1 26 ASN H 1 28 GLU QG 5.000 3.700 5.000 4.717 4.717 4.717 . 0 0 "[ ]" 1
487 1 31 ALA H 1 69 ILE HB 5.000 3.700 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1
488 1 31 ALA H 1 69 ILE QG 5.000 3.700 5.000 3.295 3.295 3.295 0.405 1 0 "[ ]" 1
489 1 55 ILE MD 1 81 TRP HE3 3.700 2.900 3.700 2.738 2.738 2.738 0.162 1 0 "[ ]" 1
490 1 55 ILE QG 1 81 TRP HD1 3.700 3.700 3.700 3.006 3.006 3.006 0.694 1 1 [+] 1
491 1 55 ILE MD 1 81 TRP HD1 3.700 2.900 3.700 3.827 3.827 3.827 0.127 1 0 "[ ]" 1
492 1 55 ILE MG 1 81 TRP HD1 5.000 3.700 5.000 4.928 4.928 4.928 . 0 0 "[ ]" 1
493 1 77 LEU MD1 1 81 TRP HD1 3.700 2.900 3.700 3.892 3.892 3.892 0.192 1 0 "[ ]" 1
494 1 77 LEU MD2 1 81 TRP HD1 3.700 2.900 3.700 3.653 3.653 3.653 . 0 0 "[ ]" 1
495 1 77 LEU HG 1 81 TRP HD1 2.900 . 2.900 2.906 2.906 2.906 0.006 1 0 "[ ]" 1
496 1 22 ILE MG 1 23 PHE QD 3.700 2.900 3.700 2.889 2.889 2.889 0.011 1 0 "[ ]" 1
497 1 20 PHE QD 1 21 ASP HA 3.700 2.900 3.700 4.577 4.577 4.577 0.877 1 1 [+] 1
498 1 23 PHE QD 1 24 ASP HA 5.000 3.700 5.000 6.196 6.196 6.196 1.196 1 1 [+] 1
499 1 23 PHE QD 1 35 ASP HA 2.900 . 2.900 3.195 3.195 3.195 0.295 1 0 "[ ]" 1
500 1 52 THR HA 1 55 ILE MD 3.700 2.900 3.700 3.088 3.088 3.088 . 0 0 "[ ]" 1
501 1 52 THR HA 1 55 ILE HB 3.700 2.900 3.700 2.891 2.891 2.891 0.009 1 0 "[ ]" 1
502 1 52 THR HB 1 55 ILE MG 5.000 3.700 5.000 5.258 5.258 5.258 0.258 1 0 "[ ]" 1
503 1 52 THR HA 1 55 ILE MG 5.000 3.700 5.000 4.273 4.273 4.273 . 0 0 "[ ]" 1
504 1 54 ALA MB 1 55 ILE QG 5.000 3.700 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
505 1 55 ILE MD 1 56 MET ME 3.700 2.900 3.700 3.299 3.299 3.299 . 0 0 "[ ]" 1
506 1 55 ILE QG 1 56 MET ME 3.700 2.900 3.700 4.283 4.283 4.283 0.583 1 1 [+] 1
507 1 55 ILE MG 1 56 MET ME 3.700 2.900 3.700 3.451 3.451 3.451 . 0 0 "[ ]" 1
508 1 55 ILE HB 1 56 MET ME 3.700 2.900 3.700 3.158 3.158 3.158 . 0 0 "[ ]" 1
509 1 55 ILE MG 1 77 LEU MD1 2.900 . 2.900 2.679 2.679 2.679 . 0 0 "[ ]" 1
510 1 55 ILE MG 1 77 LEU MD2 2.900 . 2.900 1.789 1.789 1.789 0.011 1 0 "[ ]" 1
511 1 40 LEU H 1 74 TRP HZ3 5.000 3.700 5.000 5.177 5.177 5.177 0.177 1 0 "[ ]" 1
512 1 40 LEU H 1 74 TRP HH2 5.000 3.700 5.000 4.226 4.226 4.226 . 0 0 "[ ]" 1
513 1 21 ASP H 1 23 PHE H 4.400 4.000 4.400 4.124 4.124 4.124 . 0 0 "[ ]" 1
514 1 81 TRP HD1 1 82 VAL H 5.000 3.700 5.000 5.169 5.169 5.169 0.169 1 0 "[ ]" 1
515 1 55 ILE H 1 81 TRP HD1 5.500 3.700 5.500 5.448 5.448 5.448 . 0 0 "[ ]" 1
516 1 47 TYR QD 1 48 THR H 5.000 3.700 5.000 3.651 3.651 3.651 0.049 1 0 "[ ]" 1
517 1 11 GLU H 1 13 LYS H 4.400 4.000 4.400 4.594 4.594 4.594 0.194 1 0 "[ ]" 1
518 1 17 MET HA 1 20 PHE QD 3.700 2.900 3.700 3.809 3.809 3.809 0.109 1 0 "[ ]" 1
519 1 20 PHE QD 1 74 TRP QB 3.700 3.700 3.700 2.014 2.014 2.014 1.686 1 1 [+] 1
520 1 20 PHE HA 1 23 PHE QD 3.700 2.900 3.700 5.358 5.358 5.358 1.658 1 1 [+] 1
521 1 47 TYR QE 1 55 ILE MD 5.000 3.700 5.000 3.496 3.496 3.496 0.204 1 0 "[ ]" 1
522 1 47 TYR QD 1 55 ILE MD 5.000 3.700 5.000 2.411 2.411 2.411 1.289 1 1 [+] 1
523 1 23 PHE H 1 74 TRP HE1 5.000 3.700 5.000 4.244 4.244 4.244 . 0 0 "[ ]" 1
524 1 47 TYR QD 1 56 MET ME 5.000 3.700 5.000 3.709 3.709 3.709 . 0 0 "[ ]" 1
525 1 47 TYR QE 1 56 MET ME 5.000 3.700 5.000 5.082 5.082 5.082 0.082 1 0 "[ ]" 1
526 1 17 MET ME 1 20 PHE QD 2.900 . 2.900 2.484 2.484 2.484 . 0 0 "[ ]" 1
527 1 17 MET ME 1 20 PHE QE 2.900 . 2.900 3.882 3.882 3.882 0.982 1 1 [+] 1
528 1 17 MET ME 1 20 PHE HZ 5.000 3.700 5.000 5.056 5.056 5.056 0.056 1 0 "[ ]" 1
529 1 8 LEU QD 1 9 GLY QA . 3.700 3.700 2.576 2.576 2.576 1.124 1 1 [+] 1
530 1 77 LEU MD1 1 81 TRP HE1 5.000 3.700 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1
531 1 77 LEU MD2 1 81 TRP HE1 5.000 3.700 5.000 4.857 4.857 4.857 . 0 0 "[ ]" 1
532 1 70 GLY H 1 71 PRO QD 5.000 3.700 5.000 3.549 3.549 3.549 0.151 1 0 "[ ]" 1
533 1 33 VAL QG 1 60 ARG H 2.900 . 2.900 1.881 1.881 1.881 . 0 0 "[ ]" 1
534 1 24 ASP HB2 1 29 ASN HD22 5.000 3.700 5.000 4.837 4.837 4.837 . 0 0 "[ ]" 1
535 1 24 ASP HB2 1 29 ASN HD21 5.000 3.700 5.000 3.696 3.696 3.696 0.004 1 0 "[ ]" 1
536 1 25 ARG QG 1 29 ASN HD21 5.000 3.700 5.000 5.498 5.498 5.498 0.498 1 0 "[ ]" 1
537 1 26 ASN QD 1 28 GLU QB 5.000 3.700 5.000 4.429 4.429 4.429 . 0 0 "[ ]" 1
538 1 32 PRO HA 1 68 ASN QD 5.000 3.700 5.000 4.833 4.833 4.833 . 0 0 "[ ]" 1
539 1 30 ILE MD 1 68 ASN QD 3.700 2.900 3.700 2.051 2.051 2.051 0.849 1 1 [+] 1
540 1 30 ILE MG 1 68 ASN QD 5.000 3.700 5.000 3.483 3.483 3.483 0.217 1 0 "[ ]" 1
541 1 13 LYS QD 1 16 CYS H 5.000 3.700 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1
542 1 16 CYS H 1 75 LEU QD 5.000 3.700 5.000 4.058 4.058 4.058 . 0 0 "[ ]" 1
543 1 40 LEU QD 1 43 LEU H 5.000 3.700 5.000 4.397 4.397 4.397 . 0 0 "[ ]" 1
544 1 20 PHE QE 1 31 ALA H 4.000 3.700 4.000 4.140 4.140 4.140 0.140 1 0 "[ ]" 1
545 1 20 PHE QD 1 31 ALA H 5.000 3.700 5.000 6.176 6.176 6.176 1.176 1 1 [+] 1
546 1 74 TRP HA 1 77 LEU H 3.600 3.200 3.600 3.831 3.831 3.831 0.231 1 0 "[ ]" 1
547 1 56 MET HA 1 58 GLU H 4.600 4.200 4.600 4.548 4.548 4.548 . 0 0 "[ ]" 1
548 1 47 TYR H 1 56 MET ME 3.700 2.900 3.700 3.472 3.472 3.472 . 0 0 "[ ]" 1
549 1 47 TYR H 1 48 THR H 5.000 3.700 5.000 3.691 3.691 3.691 0.009 1 0 "[ ]" 1
550 1 17 MET ME 1 20 PHE H 5.000 3.700 5.000 4.792 4.792 4.792 . 0 0 "[ ]" 1
551 1 22 ILE MG 1 23 PHE HZ 5.000 3.700 5.000 4.511 4.511 4.511 . 0 0 "[ ]" 1
552 1 22 ILE MG 1 23 PHE QE 3.700 2.900 3.700 2.627 2.627 2.627 0.273 1 0 "[ ]" 1
553 1 22 ILE MG 1 23 PHE H 5.000 3.700 5.000 3.556 3.556 3.556 0.144 1 0 "[ ]" 1
554 1 43 LEU QD 1 74 TRP HH2 5.000 3.700 5.000 3.898 3.898 3.898 . 0 0 "[ ]" 1
555 1 43 LEU QD 1 74 TRP HZ2 5.000 3.700 5.000 4.337 4.337 4.337 . 0 0 "[ ]" 1
556 1 54 ALA MB 1 81 TRP HH2 5.000 3.700 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
557 1 54 ALA MB 1 81 TRP HZ2 3.700 2.900 3.700 3.592 3.592 3.592 . 0 0 "[ ]" 1
558 1 33 VAL HA 1 37 MET ME 5.000 3.700 5.000 3.188 3.188 3.188 0.512 1 1 [+] 1
559 1 61 GLY H 1 64 GLY QA 3.700 2.900 3.700 5.074 5.074 5.074 1.374 1 1 [+] 1
560 1 61 GLY H 1 62 PRO QD 5.000 3.700 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 1
561 1 40 LEU QD 1 46 THR H 5.000 3.700 5.000 4.744 4.744 4.744 . 0 0 "[ ]" 1
562 1 60 ARG HA 1 68 ASN H 5.000 3.700 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1
563 1 59 ALA MB 1 77 LEU MD1 3.700 2.900 3.700 3.641 3.641 3.641 . 0 0 "[ ]" 1
564 1 59 ALA MB 1 77 LEU MD2 5.000 3.700 5.000 3.867 3.867 3.867 . 0 0 "[ ]" 1
565 1 31 ALA H 1 70 GLY QA 3.700 2.900 3.700 2.841 2.841 2.841 0.059 1 0 "[ ]" 1
566 1 31 ALA H 1 32 PRO HA 5.000 3.700 5.000 4.950 4.950 4.950 . 0 0 "[ ]" 1
567 1 19 ILE HB 1 74 TRP HE1 5.000 3.700 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
568 1 19 ILE MD 1 74 TRP HE1 5.000 3.700 5.000 4.058 4.058 4.058 . 0 0 "[ ]" 1
569 1 19 ILE MG 1 74 TRP HE1 2.900 . 2.900 2.946 2.946 2.946 0.046 1 0 "[ ]" 1
570 1 19 ILE QG 1 74 TRP HE1 3.700 2.900 3.700 2.378 2.378 2.378 0.522 1 1 [+] 1
571 1 19 ILE MD 1 74 TRP HH2 3.700 2.900 3.700 3.420 3.420 3.420 . 0 0 "[ ]" 1
572 1 19 ILE MD 1 74 TRP HZ3 5.000 3.700 5.000 5.199 5.199 5.199 0.199 1 0 "[ ]" 1
573 1 19 ILE MD 1 74 TRP HZ2 2.900 . 2.900 2.445 2.445 2.445 . 0 0 "[ ]" 1
574 1 19 ILE MD 1 39 MET H 5.000 3.700 5.000 4.198 4.198 4.198 . 0 0 "[ ]" 1
575 1 19 ILE MD 1 38 ASP QB 3.700 3.700 3.700 4.479 4.479 4.479 0.779 1 1 [+] 1
576 1 23 PHE QD 1 38 ASP QB 2.900 2.900 2.900 4.288 4.288 4.288 1.388 1 1 [+] 1
577 1 20 PHE QD 1 75 LEU QB 3.700 2.900 3.700 3.405 3.405 3.405 . 0 0 "[ ]" 1
578 1 20 PHE QD 1 75 LEU HG 3.700 2.900 3.700 5.147 5.147 5.147 1.447 1 1 [+] 1
579 1 30 ILE HB 1 70 GLY H 3.700 2.900 3.700 4.214 4.214 4.214 0.514 1 1 [+] 1
580 1 69 ILE HB 1 70 GLY H 2.900 . 2.900 3.395 3.395 3.395 0.495 1 0 "[ ]" 1
581 1 69 ILE QG 1 70 GLY H 5.000 3.700 5.000 4.094 4.094 4.094 . 0 0 "[ ]" 1
582 1 69 ILE MG 1 70 GLY H 5.000 3.700 5.000 3.951 3.951 3.951 . 0 0 "[ ]" 1
583 1 30 ILE H 1 70 GLY QA 5.000 3.700 5.000 3.785 3.785 3.785 . 0 0 "[ ]" 1
584 1 31 ALA H 1 69 ILE MG 5.000 3.700 5.000 5.029 5.029 5.029 0.029 1 0 "[ ]" 1
585 1 31 ALA HA 1 69 ILE H 5.000 3.700 5.000 4.424 4.424 4.424 . 0 0 "[ ]" 1
586 1 52 THR HG1 1 81 TRP HB2 5.000 3.700 5.000 4.169 4.169 4.169 . 0 0 "[ ]" 1
587 1 52 THR HG1 1 81 TRP HB3 3.700 2.900 3.700 3.312 3.312 3.312 . 0 0 "[ ]" 1
588 1 18 LYS HA 1 21 ASP QB 3.700 3.700 3.700 2.581 2.581 2.581 1.119 1 1 [+] 1
589 1 11 GLU HA 1 14 ASP QB 5.000 3.700 5.000 3.294 3.294 3.294 0.406 1 0 "[ ]" 1
590 1 14 ASP HA 1 17 MET HB2 5.000 3.700 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
591 1 14 ASP HA 1 17 MET HB3 5.000 3.700 5.000 3.697 3.697 3.697 0.003 1 0 "[ ]" 1
592 1 21 ASP HA 1 23 PHE H 4.600 4.200 4.600 4.614 4.614 4.614 0.014 1 0 "[ ]" 1
593 1 19 ILE HA 1 43 LEU QD . 3.700 3.700 3.157 3.157 3.157 0.543 1 1 [+] 1
594 1 19 ILE QG 1 43 LEU QD 5.000 3.700 5.000 2.965 2.965 2.965 0.735 1 1 [+] 1
595 1 23 PHE QE 1 35 ASP QB 5.000 3.700 5.000 3.479 3.479 3.479 0.221 1 0 "[ ]" 1
596 1 56 MET HA 1 59 ALA MB 3.700 2.900 3.700 3.421 3.421 3.421 . 0 0 "[ ]" 1
597 1 30 ILE HA 1 71 PRO QD 5.000 3.700 5.000 4.189 4.189 4.189 . 0 0 "[ ]" 1
598 1 29 ASN HB2 1 71 PRO QD 5.000 3.700 5.000 3.368 3.368 3.368 0.332 1 0 "[ ]" 1
599 1 47 TYR QE 1 81 TRP HE3 3.700 2.900 3.700 5.276 5.276 5.276 1.576 1 1 [+] 1
600 1 47 TYR QD 1 81 TRP HE3 5.000 3.700 5.000 3.817 3.817 3.817 . 0 0 "[ ]" 1
601 1 47 TYR QD 1 81 TRP HH2 5.000 3.700 5.000 6.769 6.769 6.769 1.769 1 1 [+] 1
602 1 23 PHE QD 1 74 TRP HH2 5.000 3.700 5.000 4.192 4.192 4.192 . 0 0 "[ ]" 1
603 1 23 PHE QD 1 74 TRP HZ3 5.000 3.700 5.000 5.985 5.985 5.985 0.985 1 1 [+] 1
604 1 20 PHE QD 1 74 TRP H 5.000 3.700 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
605 1 20 PHE QD 1 74 TRP HE1 2.900 . 2.900 3.766 3.766 3.766 0.866 1 1 [+] 1
606 1 47 TYR QD 1 52 THR H 5.000 3.700 5.000 5.803 5.803 5.803 0.803 1 1 [+] 1
607 1 48 THR H 1 81 TRP HZ3 5.000 3.700 5.000 3.702 3.702 3.702 . 0 0 "[ ]" 1
608 1 24 ASP HA 1 28 GLU HA 5.000 3.700 5.000 5.560 5.560 5.560 0.560 1 1 [+] 1
609 1 52 THR HA 1 56 MET ME 3.700 2.900 3.700 3.769 3.769 3.769 0.069 1 0 "[ ]" 1
610 1 47 TYR HA 1 56 MET ME 5.000 3.700 5.000 5.254 5.254 5.254 0.254 1 0 "[ ]" 1
611 1 52 THR HG1 1 56 MET ME 3.700 2.900 3.700 2.010 2.010 2.010 0.890 1 1 [+] 1
612 1 17 MET ME 1 75 LEU QD 5.000 3.700 5.000 2.243 2.243 2.243 1.457 1 1 [+] 1
613 1 34 SER HA 1 37 MET ME 3.700 2.900 3.700 3.714 3.714 3.714 0.014 1 0 "[ ]" 1
614 1 34 SER QB 1 37 MET ME 5.000 3.700 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1
615 1 22 ILE MD 1 42 LYS QE 5.000 3.700 5.000 5.168 5.168 5.168 0.168 1 0 "[ ]" 1
616 1 22 ILE MG 1 42 LYS QE 5.000 3.700 5.000 5.097 5.097 5.097 0.097 1 0 "[ ]" 1
617 1 36 THR H 1 59 ALA MB 5.000 3.700 5.000 4.624 4.624 4.624 . 0 0 "[ ]" 1
618 1 20 PHE QE 1 30 ILE HA 5.000 3.700 5.000 4.715 4.715 4.715 . 0 0 "[ ]" 1
619 1 20 PHE QD 1 24 ASP H 5.000 3.700 5.000 5.727 5.727 5.727 0.727 1 1 [+] 1
620 1 32 PRO HD3 1 68 ASN HA 5.000 3.700 5.000 4.546 4.546 4.546 . 0 0 "[ ]" 1
621 1 32 PRO HB3 1 68 ASN HA 3.700 2.900 3.700 3.112 3.112 3.112 . 0 0 "[ ]" 1
622 1 32 PRO HA 1 68 ASN HB2 3.700 2.900 3.700 3.801 3.801 3.801 0.101 1 0 "[ ]" 1
623 1 32 PRO HA 1 68 ASN HB3 2.900 . 2.900 2.277 2.277 2.277 . 0 0 "[ ]" 1
624 1 23 PHE QD 1 39 MET H 3.700 2.900 3.700 4.386 4.386 4.386 0.686 1 1 [+] 1
625 1 23 PHE QE 1 39 MET H 2.900 . 2.900 2.806 2.806 2.806 . 0 0 "[ ]" 1
626 1 55 ILE HA 1 77 LEU MD1 2.900 . 2.900 2.350 2.350 2.350 . 0 0 "[ ]" 1
627 1 55 ILE HA 1 77 LEU MD2 3.700 2.900 3.700 2.976 2.976 2.976 . 0 0 "[ ]" 1
628 1 46 THR HA 1 47 TYR QE 5.000 3.700 5.000 6.025 6.025 6.025 1.025 1 1 [+] 1
629 1 46 THR HA 1 47 TYR QD 3.700 2.900 3.700 5.268 5.268 5.268 1.568 1 1 [+] 1
630 1 55 ILE HB 1 81 TRP HD1 6.000 3.700 6.000 6.003 6.003 6.003 0.003 1 0 "[ ]" 1
631 1 13 LYS HA 1 82 VAL QG 5.000 3.700 5.000 4.928 4.928 4.928 . 0 0 "[ ]" 1
632 1 13 LYS QG 1 82 VAL QG 5.000 3.700 5.000 5.476 5.476 5.476 0.476 1 0 "[ ]" 1
633 1 20 PHE QE 1 70 GLY H 5.000 3.700 5.000 5.332 5.332 5.332 0.332 1 0 "[ ]" 1
634 1 75 LEU QD 1 79 SER H 5.000 3.700 5.000 2.731 2.731 2.731 0.969 1 1 [+] 1
635 1 71 PRO QD 1 72 GLU H 3.700 3.700 3.700 2.944 2.944 2.944 0.756 1 1 [+] 1
636 1 19 ILE MD 1 40 LEU H 5.000 3.700 5.000 5.101 5.101 5.101 0.101 1 0 "[ ]" 1
637 1 36 THR H 1 74 TRP HZ3 5.000 3.700 5.000 5.159 5.159 5.159 0.159 1 0 "[ ]" 1
638 1 54 ALA MB 1 81 TRP HE1 3.700 2.900 3.700 3.174 3.174 3.174 . 0 0 "[ ]" 1
639 1 40 LEU QD 1 74 TRP HH2 5.000 3.700 5.000 2.886 2.886 2.886 0.814 1 1 [+] 1
640 1 20 PHE QE 1 29 ASN HA 2.900 . 2.900 2.802 2.802 2.802 . 0 0 "[ ]" 1
641 1 33 VAL H 1 60 ARG H 5.000 3.700 5.000 4.411 4.411 4.411 . 0 0 "[ ]" 1
642 1 70 GLY QA 1 71 PRO QD 2.900 . 2.900 1.920 1.920 1.920 . 0 0 "[ ]" 1
643 1 20 PHE QE 1 69 ILE MD 5.000 3.700 5.000 4.761 4.761 4.761 . 0 0 "[ ]" 1
644 1 15 GLU QB 1 47 TYR QE 5.000 3.700 5.000 5.869 5.869 5.869 0.869 1 1 [+] 1
645 1 39 MET H 1 74 TRP HH2 5.000 3.700 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1
646 1 19 ILE QG 1 39 MET H 5.000 3.700 5.000 5.720 5.720 5.720 0.720 1 1 [+] 1
647 1 40 LEU QD 1 47 TYR QE 5.000 3.700 5.000 2.104 2.104 2.104 1.596 1 1 [+] 1
648 1 12 GLU QB 1 47 TYR QE 5.000 3.700 5.000 4.865 4.865 4.865 . 0 0 "[ ]" 1
649 1 39 MET HA 1 74 TRP HH2 5.000 3.700 5.000 4.451 4.451 4.451 . 0 0 "[ ]" 1
650 1 23 PHE QD 1 35 ASP QB 3.700 2.900 3.700 1.927 1.927 1.927 0.973 1 1 [+] 1
651 1 33 VAL QG 1 59 ALA MB 2.900 . 2.900 2.473 2.473 2.473 . 0 0 "[ ]" 1
652 1 33 VAL HA 1 59 ALA MB 3.700 2.900 3.700 3.045 3.045 3.045 . 0 0 "[ ]" 1
653 1 17 MET ME 1 72 GLU HB3 5.000 3.700 5.000 4.909 4.909 4.909 . 0 0 "[ ]" 1
654 1 17 MET ME 1 72 GLU HB2 5.000 3.700 5.000 5.002 5.002 5.002 0.002 1 0 "[ ]" 1
655 1 59 ALA H 1 77 LEU MD1 5.000 3.700 5.000 3.789 3.789 3.789 . 0 0 "[ ]" 1
656 1 59 ALA H 1 77 LEU MD2 5.000 3.700 5.000 4.849 4.849 4.849 . 0 0 "[ ]" 1
657 1 59 ALA H 1 73 GLU QG 5.000 3.700 5.000 5.597 5.597 5.597 0.597 1 1 [+] 1
658 1 33 VAL H 1 61 GLY QA 6.000 3.700 6.000 7.303 7.303 7.303 1.303 1 1 [+] 1
659 1 33 VAL H 1 60 ARG HB2 3.700 2.900 3.700 3.375 3.375 3.375 . 0 0 "[ ]" 1
660 1 33 VAL H 1 60 ARG HB3 5.000 3.700 5.000 5.105 5.105 5.105 0.105 1 0 "[ ]" 1
661 1 20 PHE HZ 1 24 ASP HA 5.000 3.700 5.000 4.715 4.715 4.715 . 0 0 "[ ]" 1
662 1 23 PHE HZ 1 38 ASP HA 5.000 3.700 5.000 5.107 5.107 5.107 0.107 1 0 "[ ]" 1
663 1 23 PHE HZ 1 35 ASP HA 5.000 3.700 5.000 4.848 4.848 4.848 . 0 0 "[ ]" 1
664 1 23 PHE HZ 1 38 ASP QB 3.700 2.900 3.700 2.773 2.773 2.773 0.127 1 0 "[ ]" 1
665 1 23 PHE QE 1 38 ASP QB 2.900 . 2.900 2.279 2.279 2.279 . 0 0 "[ ]" 1
666 1 48 THR H 1 52 THR H 5.000 3.700 5.000 3.708 3.708 3.708 . 0 0 "[ ]" 1
667 1 47 TYR QB 1 52 THR H 5.000 3.700 5.000 4.111 4.111 4.111 . 0 0 "[ ]" 1
668 1 47 TYR QD 1 52 THR HG1 2.900 . 2.900 1.880 1.880 1.880 . 0 0 "[ ]" 1
669 1 61 GLY QA 1 67 LYS HA 5.000 3.700 5.000 5.121 5.121 5.121 0.121 1 0 "[ ]" 1
670 1 16 CYS H 1 43 LEU QD 5.000 3.700 5.000 4.303 4.303 4.303 . 0 0 "[ ]" 1
671 1 48 THR H 1 51 GLU H 6.000 3.700 6.000 5.897 5.897 5.897 . 0 0 "[ ]" 1
672 1 9 GLY QA 1 13 LYS H 5.000 3.700 5.000 6.160 6.160 6.160 1.160 1 1 [+] 1
673 1 20 PHE HZ 1 31 ALA H 5.000 3.700 5.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
674 1 32 PRO QG 1 35 ASP H 2.900 . 2.900 3.070 3.070 3.070 0.170 1 0 "[ ]" 1
675 1 32 PRO HB3 1 35 ASP H 5.000 3.700 5.000 5.038 5.038 5.038 0.038 1 0 "[ ]" 1
676 1 32 PRO HB2 1 35 ASP H 5.000 3.700 5.000 3.696 3.696 3.696 0.004 1 0 "[ ]" 1
677 1 32 PRO HD2 1 35 ASP H 5.000 3.700 5.000 3.653 3.653 3.653 0.047 1 0 "[ ]" 1
678 1 36 THR HG1 1 59 ALA MB 3.700 2.900 3.700 2.382 2.382 2.382 0.518 1 1 [+] 1
679 1 36 THR HG1 1 55 ILE MG 2.900 . 2.900 2.503 2.503 2.503 . 0 0 "[ ]" 1
680 1 16 CYS QB 1 75 LEU QD 3.700 3.700 3.700 2.512 2.512 2.512 1.188 1 1 [+] 1
681 1 17 MET QG 1 75 LEU QD 5.000 3.700 5.000 2.787 2.787 2.787 0.913 1 1 [+] 1
682 1 13 LYS HA 1 75 LEU QD 5.000 3.700 5.000 2.624 2.624 2.624 1.076 1 1 [+] 1
683 1 17 MET ME 1 20 PHE HA 5.000 3.700 5.000 4.712 4.712 4.712 . 0 0 "[ ]" 1
684 1 17 MET ME 1 20 PHE QB 3.700 2.900 3.700 2.533 2.533 2.533 0.367 1 0 "[ ]" 1
685 1 46 THR HA 1 56 MET ME 5.000 3.700 5.000 3.399 3.399 3.399 0.301 1 0 "[ ]" 1
686 1 46 THR HB 1 56 MET ME 5.000 3.700 5.000 4.381 4.381 4.381 . 0 0 "[ ]" 1
687 1 47 TYR QB 1 56 MET ME 2.900 . 2.900 3.188 3.188 3.188 0.288 1 0 "[ ]" 1
688 1 40 LEU QD 1 55 ILE MD 3.700 2.900 3.700 2.855 2.855 2.855 0.045 1 0 "[ ]" 1
689 1 40 LEU QD 1 55 ILE MG 3.700 2.900 3.700 2.342 2.342 2.342 0.558 1 1 [+] 1
690 1 40 LEU HG 1 74 TRP HH2 5.000 3.700 5.000 5.922 5.922 5.922 0.922 1 1 [+] 1
691 1 40 LEU HG 1 74 TRP HZ3 5.000 3.700 5.000 5.196 5.196 5.196 0.196 1 0 "[ ]" 1
692 1 36 THR HG1 1 74 TRP HZ3 3.700 2.900 3.700 2.081 2.081 2.081 0.819 1 1 [+] 1
693 1 74 TRP HE3 1 77 LEU MD2 3.700 2.900 3.700 3.431 3.431 3.431 . 0 0 "[ ]" 1
694 1 74 TRP HE3 1 77 LEU MD1 5.000 3.700 5.000 4.883 4.883 4.883 . 0 0 "[ ]" 1
695 1 22 ILE MD 1 23 PHE QE 3.700 2.900 3.700 3.175 3.175 3.175 . 0 0 "[ ]" 1
696 1 22 ILE HB 1 23 PHE QE 3.700 2.900 3.700 2.876 2.876 2.876 0.024 1 0 "[ ]" 1
697 1 22 ILE HB 1 23 PHE QD 2.900 . 2.900 2.056 2.056 2.056 . 0 0 "[ ]" 1
698 1 31 ALA MB 1 69 ILE H 5.000 3.700 5.000 3.591 3.591 3.591 0.109 1 0 "[ ]" 1
699 1 30 ILE HA 1 31 ALA MB 5.000 3.700 5.000 4.050 4.050 4.050 . 0 0 "[ ]" 1
700 1 59 ALA MB 1 74 TRP HZ3 5.000 3.700 5.000 4.589 4.589 4.589 . 0 0 "[ ]" 1
701 1 33 VAL QG 1 60 ARG HB2 2.900 . 2.900 1.738 1.738 1.738 0.062 1 0 "[ ]" 1
702 1 33 VAL QG 1 60 ARG HB3 2.900 . 2.900 2.640 2.640 2.640 . 0 0 "[ ]" 1
703 1 12 GLU QB 1 82 VAL QG 2.900 . 2.900 2.064 2.064 2.064 . 0 0 "[ ]" 1
704 1 20 PHE QE 1 70 GLY QA 2.900 2.900 2.900 3.440 3.440 3.440 0.540 1 1 [+] 1
705 1 40 LEU QD 1 56 MET ME 2.900 2.900 2.900 2.775 2.775 2.775 0.125 1 0 "[ ]" 1
706 1 36 THR HG1 1 56 MET HA 2.900 . 2.900 2.009 2.009 2.009 . 0 0 "[ ]" 1
707 1 20 PHE QE 1 71 PRO QD 3.700 2.900 3.700 4.487 4.487 4.487 0.787 1 1 [+] 1
708 1 18 LYS H 1 71 PRO HA 20.000 10.000 20.000 10.757 10.757 10.757 . 0 0 "[ ]" 1
709 1 47 TYR QE 1 82 VAL QG 5.000 3.700 5.000 2.638 2.638 2.638 1.062 1 1 [+] 1
710 1 47 TYR QD 1 81 TRP HZ3 5.000 3.700 5.000 4.913 4.913 4.913 . 0 0 "[ ]" 1
711 1 19 ILE MD 1 39 MET HB3 3.700 2.900 3.700 3.706 3.706 3.706 0.006 1 0 "[ ]" 1
712 1 19 ILE MD 1 39 MET HB2 3.700 2.900 3.700 3.686 3.686 3.686 . 0 0 "[ ]" 1
713 1 16 CYS QB 1 17 MET ME 5.000 3.700 5.000 4.908 4.908 4.908 . 0 0 "[ ]" 1
714 1 58 GLU HG3 1 77 LEU MD1 3.700 2.900 3.700 2.688 2.688 2.688 0.212 1 0 "[ ]" 1
715 1 58 GLU HG2 1 77 LEU MD1 3.700 2.900 3.700 2.782 2.782 2.782 0.118 1 0 "[ ]" 1
716 1 58 GLU HG3 1 77 LEU MD2 5.000 3.700 5.000 4.666 4.666 4.666 . 0 0 "[ ]" 1
717 1 58 GLU HG2 1 77 LEU MD2 5.000 3.700 5.000 4.358 4.358 4.358 . 0 0 "[ ]" 1
718 1 37 MET ME 1 56 MET ME 5.000 3.700 5.000 4.806 4.806 4.806 . 0 0 "[ ]" 1
719 1 40 LEU HA 1 45 GLN H 3.700 2.900 3.700 3.765 3.765 3.765 0.065 1 0 "[ ]" 1
720 1 38 ASP HA 1 41 THR HB 3.700 2.900 3.700 3.150 3.150 3.150 . 0 0 "[ ]" 1
721 1 40 LEU HA 1 44 GLY H 3.700 2.900 3.700 3.834 3.834 3.834 0.134 1 0 "[ ]" 1
722 1 40 LEU H 1 43 LEU QD 5.000 3.700 5.000 4.482 4.482 4.482 . 0 0 "[ ]" 1
723 1 60 ARG HA 1 67 LYS HA 5.000 3.700 5.000 5.086 5.086 5.086 0.086 1 0 "[ ]" 1
724 1 60 ARG HA 1 68 ASN HA 5.000 3.700 5.000 3.694 3.694 3.694 0.006 1 0 "[ ]" 1
725 1 13 LYS H 1 63 LYS HA 35.000 20.000 35.000 31.105 31.105 31.105 . 0 0 "[ ]" 1
726 1 53 GLU QG 1 56 MET ME 5.000 3.700 5.000 4.001 4.001 4.001 . 0 0 "[ ]" 1
727 1 73 GLU HA 1 76 THR HG1 2.900 . 2.900 1.823 1.823 1.823 . 0 0 "[ ]" 1
728 1 64 GLY QA 1 65 ASP QB 5.000 3.700 5.000 4.752 4.752 4.752 . 0 0 "[ ]" 1
729 1 61 GLY QA 1 62 PRO QD 2.900 . 2.900 1.957 1.957 1.957 . 0 0 "[ ]" 1
730 1 37 MET ME 1 40 LEU QD 5.000 3.700 5.000 4.143 4.143 4.143 . 0 0 "[ ]" 1
731 1 36 THR HG1 1 37 MET ME 3.700 2.900 3.700 2.392 2.392 2.392 0.508 1 1 [+] 1
732 1 37 MET ME 1 59 ALA MB 5.000 3.700 5.000 4.107 4.107 4.107 . 0 0 "[ ]" 1
733 1 11 GLU QB 1 14 ASP H 5.000 3.700 5.000 3.279 3.279 3.279 0.421 1 0 "[ ]" 1
734 1 19 ILE QG 1 23 PHE QE 3.700 2.900 3.700 4.218 4.218 4.218 0.518 1 1 [+] 1
735 1 31 ALA MB 1 69 ILE QG 5.000 3.700 5.000 2.743 2.743 2.743 0.957 1 1 [+] 1
736 1 69 ILE MG 1 73 GLU QG 2.900 . 2.900 2.059 2.059 2.059 . 0 0 "[ ]" 1
737 1 69 ILE MG 1 73 GLU HB3 3.700 2.900 3.700 3.214 3.214 3.214 . 0 0 "[ ]" 1
738 1 32 PRO HA 1 67 LYS HA 6.000 3.700 6.000 6.099 6.099 6.099 0.099 1 0 "[ ]" 1
739 1 59 ALA MB 1 73 GLU QG 5.000 3.700 5.000 4.103 4.103 4.103 . 0 0 "[ ]" 1
740 1 59 ALA MB 1 69 ILE MD 3.700 2.900 3.700 2.051 2.051 2.051 0.849 1 1 [+] 1
741 1 69 ILE QG 1 74 TRP QB 2.900 . 2.900 1.820 1.820 1.820 . 0 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 64
_Distance_constraint_stats_list.Viol_count 28
_Distance_constraint_stats_list.Viol_total 2.058
_Distance_constraint_stats_list.Viol_max 0.211
_Distance_constraint_stats_list.Viol_rms 0.0541
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0322
_Distance_constraint_stats_list.Viol_average_violations_only 0.0735
_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 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 GLU 0.042 0.042 1 0 "[ ]"
1 13 LYS 0.000 0.000 . 0 "[ ]"
1 14 ASP 0.009 0.009 1 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 16 CYS 0.223 0.109 1 0 "[ ]"
1 17 MET 0.059 0.059 1 0 "[ ]"
1 18 LYS 0.095 0.086 1 0 "[ ]"
1 19 ILE 0.051 0.051 1 0 "[ ]"
1 20 PHE 0.180 0.109 1 0 "[ ]"
1 21 ASP 0.059 0.059 1 0 "[ ]"
1 22 ILE 0.086 0.086 1 0 "[ ]"
1 23 PHE 0.051 0.051 1 0 "[ ]"
1 24 ASP 0.000 0.000 . 0 "[ ]"
1 29 ASN 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.080 0.078 1 0 "[ ]"
1 33 VAL 0.000 0.000 . 0 "[ ]"
1 34 SER 0.158 0.092 1 0 "[ ]"
1 35 ASP 0.000 0.000 . 0 "[ ]"
1 36 THR 0.000 0.000 . 0 "[ ]"
1 37 MET 0.149 0.090 1 0 "[ ]"
1 38 ASP 0.158 0.092 1 0 "[ ]"
1 39 MET 0.000 0.000 . 0 "[ ]"
1 40 LEU 0.000 0.000 . 0 "[ ]"
1 41 THR 0.149 0.090 1 0 "[ ]"
1 42 LYS 0.000 0.000 . 0 "[ ]"
1 50 ARG 0.068 0.034 1 0 "[ ]"
1 51 GLU 0.342 0.175 1 0 "[ ]"
1 52 THR 0.000 0.000 . 0 "[ ]"
1 53 GLU 0.000 0.000 . 0 "[ ]"
1 54 ALA 0.077 0.034 1 0 "[ ]"
1 55 ILE 0.746 0.211 1 0 "[ ]"
1 56 MET 0.000 0.000 . 0 "[ ]"
1 57 LYS 0.000 0.000 . 0 "[ ]"
1 58 GLU 0.009 0.009 1 0 "[ ]"
1 59 ALA 0.403 0.211 1 0 "[ ]"
1 69 ILE 0.080 0.078 1 0 "[ ]"
1 72 GLU 0.000 0.000 . 0 "[ ]"
1 73 GLU 0.000 0.000 . 0 "[ ]"
1 74 TRP 0.160 0.100 1 0 "[ ]"
1 75 LEU 0.205 0.166 1 0 "[ ]"
1 76 THR 0.018 0.018 1 0 "[ ]"
1 77 LEU 0.007 0.007 1 0 "[ ]"
1 78 CYS 0.187 0.100 1 0 "[ ]"
1 79 SER 0.209 0.166 1 0 "[ ]"
1 80 LYS 0.018 0.018 1 0 "[ ]"
1 81 TRP 0.007 0.007 1 0 "[ ]"
1 82 VAL 0.027 0.027 1 0 "[ ]"
1 83 ARG 0.004 0.004 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 24 ASP OD1 1 29 ASN H . . 2.300 2.143 2.143 2.143 . 0 0 "[ ]" 2
2 1 24 ASP OD1 1 29 ASN N . 2.800 3.300 2.983 2.983 2.983 . 0 0 "[ ]" 2
3 1 31 ALA O 1 69 ILE H . . 2.000 1.722 1.722 1.722 0.078 1 0 "[ ]" 2
4 1 31 ALA O 1 69 ILE N . 2.700 3.000 2.742 2.742 2.742 . 0 0 "[ ]" 2
5 1 31 ALA H 1 69 ILE O . . 2.000 1.798 1.798 1.798 0.002 1 0 "[ ]" 2
6 1 31 ALA N 1 69 ILE O . 2.700 3.000 2.796 2.796 2.796 . 0 0 "[ ]" 2
7 1 11 GLU O 1 15 GLU H . . 2.000 1.930 1.930 1.930 . 0 0 "[ ]" 2
8 1 11 GLU O 1 15 GLU N . 2.700 3.000 2.952 2.952 2.952 . 0 0 "[ ]" 2
9 1 12 GLU O 1 16 CYS H . . 2.000 1.758 1.758 1.758 0.042 1 0 "[ ]" 2
10 1 12 GLU O 1 16 CYS N . 2.700 3.000 2.758 2.758 2.758 . 0 0 "[ ]" 2
11 1 13 LYS O 1 17 MET H . . 2.000 1.964 1.964 1.964 . 0 0 "[ ]" 2
12 1 13 LYS O 1 17 MET N . 2.700 3.000 2.987 2.987 2.987 . 0 0 "[ ]" 2
13 1 14 ASP O 1 18 LYS H . . 2.000 1.791 1.791 1.791 0.009 1 0 "[ ]" 2
14 1 14 ASP O 1 18 LYS N . 2.700 3.000 2.733 2.733 2.733 . 0 0 "[ ]" 2
15 1 15 GLU O 1 19 ILE H . . 2.000 1.884 1.884 1.884 . 0 0 "[ ]" 2
16 1 15 GLU O 1 19 ILE N . 2.700 3.000 2.861 2.861 2.861 . 0 0 "[ ]" 2
17 1 16 CYS O 1 20 PHE H . . 2.000 2.109 2.109 2.109 0.109 1 0 "[ ]" 2
18 1 16 CYS O 1 20 PHE N . 2.700 3.000 3.071 3.071 3.071 0.071 1 0 "[ ]" 2
19 1 17 MET O 1 21 ASP H . . 2.000 2.059 2.059 2.059 0.059 1 0 "[ ]" 2
20 1 17 MET O 1 21 ASP N . 2.700 3.000 2.857 2.857 2.857 . 0 0 "[ ]" 2
21 1 18 LYS O 1 22 ILE H . . 2.000 2.086 2.086 2.086 0.086 1 0 "[ ]" 2
22 1 18 LYS O 1 22 ILE N . 2.700 3.000 2.812 2.812 2.812 . 0 0 "[ ]" 2
23 1 19 ILE O 1 23 PHE H . . 2.000 1.749 1.749 1.749 0.051 1 0 "[ ]" 2
24 1 19 ILE O 1 23 PHE N . 2.700 3.000 2.738 2.738 2.738 . 0 0 "[ ]" 2
25 1 33 VAL O 1 37 MET H . . 2.000 1.986 1.986 1.986 . 0 0 "[ ]" 2
26 1 33 VAL O 1 37 MET N . 2.700 3.000 2.943 2.943 2.943 . 0 0 "[ ]" 2
27 1 34 SER O 1 38 ASP H . . 2.000 2.066 2.066 2.066 0.066 1 0 "[ ]" 2
28 1 34 SER O 1 38 ASP N . 2.700 3.000 3.092 3.092 3.092 0.092 1 0 "[ ]" 2
29 1 35 ASP O 1 39 MET H . . 2.000 2.000 2.000 2.000 . 0 0 "[ ]" 2
30 1 35 ASP O 1 39 MET N . 2.700 3.000 2.905 2.905 2.905 . 0 0 "[ ]" 2
31 1 36 THR O 1 40 LEU H . . 2.000 1.951 1.951 1.951 . 0 0 "[ ]" 2
32 1 36 THR O 1 40 LEU N . 2.700 3.000 2.958 2.958 2.958 . 0 0 "[ ]" 2
33 1 37 MET O 1 41 THR H . . 2.000 2.090 2.090 2.090 0.090 1 0 "[ ]" 2
34 1 37 MET O 1 41 THR N . 2.700 3.000 3.060 3.060 3.060 0.060 1 0 "[ ]" 2
35 1 38 ASP O 1 42 LYS H . . 2.000 1.912 1.912 1.912 . 0 0 "[ ]" 2
36 1 38 ASP O 1 42 LYS N . 2.700 3.000 2.804 2.804 2.804 . 0 0 "[ ]" 2
37 1 50 ARG O 1 54 ALA H . . 2.000 2.033 2.033 2.033 0.033 1 0 "[ ]" 2
38 1 50 ARG O 1 54 ALA N . 2.700 3.000 3.034 3.034 3.034 0.034 1 0 "[ ]" 2
39 1 51 GLU O 1 55 ILE H . . 2.000 2.175 2.175 2.175 0.175 1 0 "[ ]" 2
40 1 51 GLU O 1 55 ILE N . 2.700 3.000 3.168 3.168 3.168 0.168 1 0 "[ ]" 2
41 1 52 THR O 1 56 MET H . . 2.000 1.950 1.950 1.950 . 0 0 "[ ]" 2
42 1 52 THR O 1 56 MET N . 2.700 3.000 2.967 2.967 2.967 . 0 0 "[ ]" 2
43 1 53 GLU O 1 57 LYS H . . 2.000 1.834 1.834 1.834 . 0 0 "[ ]" 2
44 1 53 GLU O 1 57 LYS N . 2.700 3.000 2.833 2.833 2.833 . 0 0 "[ ]" 2
45 1 54 ALA O 1 58 GLU H . . 2.000 2.009 2.009 2.009 0.009 1 0 "[ ]" 2
46 1 54 ALA O 1 58 GLU N . 2.700 3.000 2.993 2.993 2.993 . 0 0 "[ ]" 2
47 1 55 ILE O 1 59 ALA H . . 2.000 2.192 2.192 2.192 0.192 1 0 "[ ]" 2
48 1 55 ILE O 1 59 ALA N . 2.700 3.000 3.211 3.211 3.211 0.211 1 0 "[ ]" 2
49 1 72 GLU O 1 76 THR H . . 2.000 1.873 1.873 1.873 . 0 0 "[ ]" 2
50 1 72 GLU O 1 76 THR N . 2.700 3.000 2.878 2.878 2.878 . 0 0 "[ ]" 2
51 1 73 GLU O 1 77 LEU H . . 2.000 1.805 1.805 1.805 . 0 0 "[ ]" 2
52 1 73 GLU O 1 77 LEU N . 2.700 3.000 2.727 2.727 2.727 . 0 0 "[ ]" 2
53 1 74 TRP O 1 78 CYS H . . 2.000 2.100 2.100 2.100 0.100 1 0 "[ ]" 2
54 1 74 TRP O 1 78 CYS N . 2.700 3.000 3.060 3.060 3.060 0.060 1 0 "[ ]" 2
55 1 75 LEU O 1 79 SER H . . 2.000 1.634 1.634 1.634 0.166 1 0 "[ ]" 2
56 1 75 LEU O 1 79 SER N . 2.700 3.000 2.661 2.661 2.661 0.039 1 0 "[ ]" 2
57 1 76 THR O 1 80 LYS H . . 2.000 1.782 1.782 1.782 0.018 1 0 "[ ]" 2
58 1 76 THR O 1 80 LYS N . 2.700 3.000 2.710 2.710 2.710 . 0 0 "[ ]" 2
59 1 77 LEU O 1 81 TRP H . . 2.000 1.793 1.793 1.793 0.007 1 0 "[ ]" 2
60 1 77 LEU O 1 81 TRP N . 2.700 3.000 2.807 2.807 2.807 . 0 0 "[ ]" 2
61 1 78 CYS O 1 82 VAL H . . 2.000 2.027 2.027 2.027 0.027 1 0 "[ ]" 2
62 1 78 CYS O 1 82 VAL N . 2.700 3.000 2.955 2.955 2.955 . 0 0 "[ ]" 2
63 1 79 SER O 1 83 ARG H . . 2.000 2.004 2.004 2.004 0.004 1 0 "[ ]" 2
64 1 79 SER O 1 83 ARG N . 2.700 3.000 2.929 2.929 2.929 . 0 0 "[ ]" 2
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