NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482265 |
1mit   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mit
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 315
_Distance_constraint_stats_list.Viol_count 85
_Distance_constraint_stats_list.Viol_total 208.879
_Distance_constraint_stats_list.Viol_max 8.152
_Distance_constraint_stats_list.Viol_rms 1.6042
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6631
_Distance_constraint_stats_list.Viol_average_violations_only 2.4574
_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 2 SER 0.000 0.000 . 0 "[ ]"
1 3 SER 0.000 0.000 . 0 "[ ]"
1 4 CYS 2.848 2.848 1 1 [+]
1 7 LYS 17.283 7.058 1 1 [+]
1 8 SER 2.161 1.248 1 1 [+]
1 9 SER 23.428 7.856 1 1 [+]
1 10 TRP 4.316 4.316 1 1 [+]
1 11 PRO 4.503 4.316 1 1 [+]
1 12 HIS 0.758 0.758 1 1 [+]
1 13 LEU 6.375 5.804 1 1 [+]
1 14 VAL 1.329 0.758 1 1 [+]
1 15 GLY 9.119 5.143 1 1 [+]
1 16 VAL 9.569 7.012 1 1 [+]
1 17 GLY 0.941 0.933 1 1 [+]
1 18 GLY 4.882 4.882 1 1 [+]
1 19 SER 7.781 7.781 1 1 [+]
1 20 VAL 0.000 0.000 . 0 "[ ]"
1 21 ALA 6.024 5.804 1 1 [+]
1 22 LYS 6.248 5.819 1 1 [+]
1 23 ALA 0.000 0.000 . 0 "[ ]"
1 24 ILE 0.303 0.220 1 0 "[ ]"
1 25 ILE 0.000 0.000 . 0 "[ ]"
1 26 GLU 12.533 8.152 1 1 [+]
1 27 ARG 0.033 0.033 1 0 "[ ]"
1 28 GLN 0.000 0.000 . 0 "[ ]"
1 29 ASN 18.810 7.058 1 1 [+]
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 ASN 1.424 1.424 1 1 [+]
1 32 VAL 14.455 4.132 1 1 [+]
1 33 LYS 7.464 3.946 1 1 [+]
1 34 ALA 11.764 8.152 1 1 [+]
1 35 VAL 8.822 3.361 1 1 [+]
1 36 ILE 22.270 7.781 1 1 [+]
1 37 LEU 9.915 3.637 1 1 [+]
1 38 GLU 2.114 1.680 1 1 [+]
1 39 GLU 9.788 6.047 1 1 [+]
1 40 GLY 0.000 0.000 . 0 "[ ]"
1 42 PRO 0.245 0.245 1 0 "[ ]"
1 43 VAL 0.329 0.245 1 0 "[ ]"
1 44 THR 1.036 0.976 1 1 [+]
1 45 LYS 0.042 0.042 1 0 "[ ]"
1 46 ASP 0.976 0.976 1 1 [+]
1 47 PHE 0.000 0.000 . 0 "[ ]"
1 48 ARG 3.294 2.456 1 1 [+]
1 49 CYS 4.081 2.848 1 1 [+]
1 50 ASN 1.822 1.073 1 1 [+]
1 51 ARG 10.004 3.946 1 1 [+]
1 52 VAL 9.795 3.612 1 1 [+]
1 53 ARG 3.361 3.361 1 1 [+]
1 54 ILE 10.728 3.789 1 1 [+]
1 55 TRP 12.737 5.116 1 1 [+]
1 56 VAL 21.175 5.821 1 1 [+]
1 57 ASN 20.994 6.047 1 1 [+]
1 58 LYS 1.522 1.522 1 1 [+]
1 59 ARG 1.874 1.790 1 1 [+]
1 60 GLY 2.986 1.522 1 1 [+]
1 61 LEU 10.796 4.946 1 1 [+]
1 62 VAL 26.589 7.012 1 1 [+]
1 63 VAL 15.286 5.914 1 1 [+]
1 64 SER 0.158 0.158 1 0 "[ ]"
1 65 PRO 7.929 5.116 1 1 [+]
1 66 PRO 1.062 1.062 1 1 [+]
1 67 ARG 11.510 6.573 1 1 [+]
1 68 ILE 7.856 7.856 1 1 [+]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 CYS HA 1 4 CYS QB 3.000 . 3.500 2.248 2.248 2.248 . 0 0 "[ ]" 1
2 1 7 LYS H 1 7 LYS QB 2.000 . 3.000 2.803 2.803 2.803 . 0 0 "[ ]" 1
3 1 7 LYS H 1 7 LYS HA 3.000 . 3.500 2.952 2.952 2.952 . 0 0 "[ ]" 1
4 1 7 LYS HA 1 7 LYS QB 3.000 . 3.000 2.271 2.271 2.271 . 0 0 "[ ]" 1
5 1 8 SER HA 1 8 SER HB3 3.000 . 3.000 2.542 2.542 2.542 . 0 0 "[ ]" 1
6 1 8 SER HA 1 8 SER HB2 2.500 . 3.000 2.536 2.536 2.536 . 0 0 "[ ]" 1
7 1 8 SER H 1 8 SER HB3 2.000 . 5.000 3.369 3.369 3.369 . 0 0 "[ ]" 1
8 1 8 SER H 1 8 SER HB2 2.000 . 5.000 3.978 3.978 3.978 . 0 0 "[ ]" 1
9 1 9 SER H 1 9 SER HA 3.000 . 3.500 2.964 2.964 2.964 . 0 0 "[ ]" 1
10 1 9 SER H 1 9 SER QB 3.000 . 5.000 2.209 2.209 2.209 . 0 0 "[ ]" 1
11 1 9 SER HA 1 9 SER QB 2.500 . 2.500 2.512 2.512 2.512 0.012 1 0 "[ ]" 1
12 1 10 TRP HA 1 10 TRP HB3 3.000 . 3.000 2.323 2.323 2.323 . 0 0 "[ ]" 1
13 1 11 PRO HA 1 11 PRO HB2 2.500 . 2.500 2.686 2.686 2.686 0.186 1 0 "[ ]" 1
14 1 17 GLY H 1 17 GLY HA3 2.500 . 4.000 2.333 2.333 2.333 . 0 0 "[ ]" 1
15 1 17 GLY H 1 17 GLY HA2 2.500 . 4.000 2.790 2.790 2.790 . 0 0 "[ ]" 1
16 1 19 SER H 1 19 SER HA 2.500 . 3.000 2.781 2.781 2.781 . 0 0 "[ ]" 1
17 1 20 VAL H 1 20 VAL HA 3.000 . 3.000 2.816 2.816 2.816 . 0 0 "[ ]" 1
18 1 22 LYS H 1 22 LYS HA 2.500 . 3.000 2.809 2.809 2.809 . 0 0 "[ ]" 1
19 1 22 LYS H 1 22 LYS QB 2.500 . 2.500 2.907 2.907 2.907 0.407 1 0 "[ ]" 1
20 1 22 LYS HA 1 22 LYS QB 2.500 . 4.000 2.210 2.210 2.210 . 0 0 "[ ]" 1
21 1 23 ALA H 1 23 ALA HA 3.000 . 3.000 2.853 2.853 2.853 . 0 0 "[ ]" 1
22 1 24 ILE H 1 24 ILE HA 3.000 . 3.000 2.838 2.838 2.838 . 0 0 "[ ]" 1
23 1 24 ILE H 1 24 ILE HB 2.500 . 2.500 2.511 2.511 2.511 0.011 1 0 "[ ]" 1
24 1 24 ILE H 1 24 ILE QG . . 2.500 1.984 1.984 1.984 0.016 1 0 "[ ]" 1
25 1 24 ILE H 1 24 ILE MG 4.000 . 6.500 3.734 3.734 3.734 . 0 0 "[ ]" 1
26 1 24 ILE H 1 24 ILE MD 2.500 . 6.500 3.049 3.049 3.049 . 0 0 "[ ]" 1
27 1 24 ILE HA 1 24 ILE HB 3.000 . 4.000 3.066 3.066 3.066 . 0 0 "[ ]" 1
28 1 24 ILE HA 1 24 ILE QG 4.000 . 4.000 2.453 2.453 2.453 . 0 0 "[ ]" 1
29 1 24 ILE HA 1 24 ILE MG 4.000 . 4.000 2.292 2.292 2.292 . 0 0 "[ ]" 1
30 1 24 ILE HA 1 24 ILE MD 2.500 . 6.500 3.866 3.866 3.866 . 0 0 "[ ]" 1
31 1 25 ILE H 1 25 ILE HA 3.000 . 3.000 2.890 2.890 2.890 . 0 0 "[ ]" 1
32 1 26 GLU H 1 26 GLU HA 3.000 . 3.500 2.894 2.894 2.894 . 0 0 "[ ]" 1
33 1 26 GLU H 1 26 GLU HB3 3.000 . 5.000 3.446 3.446 3.446 . 0 0 "[ ]" 1
34 1 26 GLU H 1 26 GLU HB2 2.500 . 2.500 2.102 2.102 2.102 . 0 0 "[ ]" 1
35 1 26 GLU H 1 26 GLU QG 2.000 . 4.000 2.999 2.999 2.999 . 0 0 "[ ]" 1
36 1 26 GLU HA 1 26 GLU HB3 2.500 . 2.500 2.749 2.749 2.749 0.249 1 0 "[ ]" 1
37 1 26 GLU HA 1 26 GLU HB2 2.500 . 4.000 2.993 2.993 2.993 . 0 0 "[ ]" 1
38 1 26 GLU HA 1 26 GLU QG 2.000 . 5.000 2.193 2.193 2.193 . 0 0 "[ ]" 1
39 1 28 GLN H 1 28 GLN HA 3.000 . 3.500 2.938 2.938 2.938 . 0 0 "[ ]" 1
40 1 28 GLN H 1 28 GLN QB 2.500 . 3.000 2.737 2.737 2.737 . 0 0 "[ ]" 1
41 1 28 GLN HA 1 28 GLN QB 2.500 . 3.000 2.494 2.494 2.494 . 0 0 "[ ]" 1
42 1 29 ASN HA 1 29 ASN QB 3.000 . 3.500 2.247 2.247 2.247 . 0 0 "[ ]" 1
43 1 30 PRO HA 1 30 PRO HB3 2.500 . 3.000 2.526 2.526 2.526 . 0 0 "[ ]" 1
44 1 31 ASN H 1 31 ASN HA 2.500 . 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
45 1 33 LYS H 1 33 LYS HA 3.000 . 3.500 2.957 2.957 2.957 . 0 0 "[ ]" 1
46 1 33 LYS H 1 33 LYS HB3 3.000 . 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1
47 1 33 LYS H 1 33 LYS HB2 2.000 . 2.500 2.852 2.852 2.852 0.352 1 0 "[ ]" 1
48 1 33 LYS HA 1 33 LYS HB3 2.500 . 3.000 2.351 2.351 2.351 . 0 0 "[ ]" 1
49 1 33 LYS HA 1 33 LYS HB2 2.500 . 4.000 3.015 3.015 3.015 . 0 0 "[ ]" 1
50 1 35 VAL H 1 35 VAL HA 2.500 . 3.500 2.965 2.965 2.965 . 0 0 "[ ]" 1
51 1 35 VAL H 1 35 VAL HB 3.000 . 5.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
52 1 35 VAL HA 1 35 VAL HB 3.000 . 5.000 3.038 3.038 3.038 . 0 0 "[ ]" 1
53 1 36 ILE H 1 36 ILE HA 3.000 . 5.000 2.982 2.982 2.982 . 0 0 "[ ]" 1
54 1 36 ILE H 1 36 ILE MD 2.000 . 6.500 3.811 3.811 3.811 . 0 0 "[ ]" 1
55 1 36 ILE HA 1 36 ILE MD 2.000 . 6.500 3.892 3.892 3.892 . 0 0 "[ ]" 1
56 1 37 LEU H 1 37 LEU HB3 2.500 . 4.000 3.550 3.550 3.550 . 0 0 "[ ]" 1
57 1 37 LEU H 1 37 LEU HB2 2.500 . 5.000 2.264 2.264 2.264 . 0 0 "[ ]" 1
58 1 37 LEU HA 1 37 LEU HB3 2.500 . 3.500 2.633 2.633 2.633 . 0 0 "[ ]" 1
59 1 37 LEU HA 1 37 LEU HB2 2.500 . 3.500 3.047 3.047 3.047 . 0 0 "[ ]" 1
60 1 43 VAL H 1 43 VAL HA 3.000 . 5.000 2.862 2.862 2.862 . 0 0 "[ ]" 1
61 1 43 VAL H 1 43 VAL HB 4.500 . 5.000 2.835 2.835 2.835 . 0 0 "[ ]" 1
62 1 43 VAL HA 1 43 VAL HB 2.000 . 3.000 3.065 3.065 3.065 0.065 1 0 "[ ]" 1
63 1 45 LYS H 1 45 LYS HB3 2.000 . 5.000 3.291 3.291 3.291 . 0 0 "[ ]" 1
64 1 45 LYS H 1 45 LYS HB2 2.000 . 3.000 2.044 2.044 2.044 . 0 0 "[ ]" 1
65 1 45 LYS HA 1 45 LYS HB3 2.000 . 3.000 2.855 2.855 2.855 . 0 0 "[ ]" 1
66 1 49 CYS H 1 49 CYS HA 3.000 . 5.000 2.972 2.972 2.972 . 0 0 "[ ]" 1
67 1 49 CYS H 1 49 CYS HB2 2.500 . 5.000 3.704 3.704 3.704 . 0 0 "[ ]" 1
68 1 49 CYS H 1 49 CYS HB3 2.000 . 2.500 2.628 2.628 2.628 0.128 1 0 "[ ]" 1
69 1 49 CYS HA 1 49 CYS HB3 3.000 . 5.000 2.627 2.627 2.627 . 0 0 "[ ]" 1
70 1 50 ASN H 1 50 ASN QB 3.000 . 3.000 2.710 2.710 2.710 . 0 0 "[ ]" 1
71 1 50 ASN HA 1 50 ASN QB 3.000 . 3.000 2.473 2.473 2.473 . 0 0 "[ ]" 1
72 1 51 ARG H 1 51 ARG HA 3.000 . 3.000 2.917 2.917 2.917 . 0 0 "[ ]" 1
73 1 54 ILE H 1 54 ILE HA 3.000 . 3.500 2.979 2.979 2.979 . 0 0 "[ ]" 1
74 1 55 TRP H 1 55 TRP HA 3.000 . 3.000 2.982 2.982 2.982 . 0 0 "[ ]" 1
75 1 56 VAL H 1 56 VAL HA 2.500 . 3.500 2.925 2.925 2.925 . 0 0 "[ ]" 1
76 1 57 ASN HA 1 57 ASN HB3 2.500 . 3.000 2.748 2.748 2.748 . 0 0 "[ ]" 1
77 1 57 ASN HA 1 57 ASN HB2 2.500 . 3.000 2.333 2.333 2.333 . 0 0 "[ ]" 1
78 1 57 ASN H 1 57 ASN HA 3.000 . 5.000 2.745 2.745 2.745 . 0 0 "[ ]" 1
79 1 57 ASN H 1 57 ASN HB3 2.500 . 5.000 2.090 2.090 2.090 . 0 0 "[ ]" 1
80 1 57 ASN H 1 57 ASN HB2 2.500 . 5.000 3.421 3.421 3.421 . 0 0 "[ ]" 1
81 1 62 VAL H 1 62 VAL HA 3.000 . 3.000 2.928 2.928 2.928 . 0 0 "[ ]" 1
82 1 62 VAL H 1 62 VAL HB 2.000 . 3.000 3.500 3.500 3.500 0.500 1 0 "[ ]" 1
83 1 62 VAL H 1 62 VAL QG 3.000 . 4.500 1.619 1.619 1.619 0.381 1 0 "[ ]" 1
84 1 62 VAL HA 1 62 VAL QG 3.000 . 4.500 2.100 2.100 2.100 . 0 0 "[ ]" 1
85 1 63 VAL H 1 63 VAL HA 2.500 . 5.000 2.943 2.943 2.943 . 0 0 "[ ]" 1
86 1 64 SER HA 1 64 SER HB2 3.000 . 3.000 2.977 2.977 2.977 . 0 0 "[ ]" 1
87 1 64 SER HA 1 64 SER HB3 3.000 . 3.000 2.327 2.327 2.327 . 0 0 "[ ]" 1
88 1 65 PRO HA 1 65 PRO HB3 3.000 . 3.000 2.318 2.318 2.318 . 0 0 "[ ]" 1
89 1 66 PRO HA 1 66 PRO HB3 2.000 . 3.000 2.302 2.302 2.302 . 0 0 "[ ]" 1
90 1 2 SER HA 1 3 SER H 2.000 . 5.000 2.185 2.185 2.185 . 0 0 "[ ]" 1
91 1 7 LYS HA 1 8 SER H 2.500 . 2.500 3.413 3.413 3.413 0.913 1 1 [+] 1
92 1 7 LYS CB 1 8 SER H 5.000 . 6.000 3.425 3.425 3.425 . 0 0 "[ ]" 1
93 1 7 LYS H 1 8 SER H 3.500 . 5.000 2.224 2.224 2.224 . 0 0 "[ ]" 1
94 1 8 SER H 1 9 SER H 3.000 . 3.000 4.248 4.248 4.248 1.248 1 1 [+] 1
95 1 8 SER HA 1 9 SER H 3.000 . 5.000 2.236 2.236 2.236 . 0 0 "[ ]" 1
96 1 9 SER HA 1 10 TRP HA 2.000 . 5.000 4.352 4.352 4.352 . 0 0 "[ ]" 1
97 1 10 TRP HA 1 11 PRO HD2 3.000 . 3.500 7.816 7.816 7.816 4.316 1 1 [+] 1
98 1 11 PRO HA 1 12 HIS H 2.000 . 5.000 2.364 2.364 2.364 . 0 0 "[ ]" 1
99 1 12 HIS H 1 13 LEU H 2.000 . 5.000 2.500 2.500 2.500 . 0 0 "[ ]" 1
100 1 13 LEU H 1 14 VAL H 4.000 . 4.000 4.571 4.571 4.571 0.571 1 1 [+] 1
101 1 13 LEU HA 1 14 VAL H 5.000 . 5.000 2.186 2.186 2.186 . 0 0 "[ ]" 1
102 1 13 LEU CB 1 14 VAL H 2.000 . 6.500 3.568 3.568 3.568 . 0 0 "[ ]" 1
103 1 14 VAL H 1 15 GLY H 2.000 . 5.000 2.391 2.391 2.391 . 0 0 "[ ]" 1
104 1 15 GLY H 1 16 VAL H 3.000 . 3.000 2.526 2.526 2.526 . 0 0 "[ ]" 1
105 1 15 GLY CA 1 16 VAL H 2.500 . 6.000 2.517 2.517 2.517 . 0 0 "[ ]" 1
106 1 16 VAL H 1 17 GLY H 4.000 . 4.000 4.008 4.008 4.008 0.008 1 0 "[ ]" 1
107 1 17 GLY H 1 18 GLY H 3.500 . 4.000 2.780 2.780 2.780 . 0 0 "[ ]" 1
108 1 17 GLY CA 1 18 GLY H 2.500 . 3.500 2.548 2.548 2.548 . 0 0 "[ ]" 1
109 1 18 GLY H 1 19 SER H 3.000 . 4.000 2.985 2.985 2.985 . 0 0 "[ ]" 1
110 1 18 GLY CA 1 19 SER H 3.000 . 6.000 2.543 2.543 2.543 . 0 0 "[ ]" 1
111 1 19 SER H 1 20 VAL H 3.000 . 3.000 2.904 2.904 2.904 . 0 0 "[ ]" 1
112 1 19 SER HA 1 20 VAL H 3.000 . 5.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
113 1 20 VAL H 1 21 ALA H 3.000 . 3.000 2.782 2.782 2.782 . 0 0 "[ ]" 1
114 1 20 VAL HA 1 21 ALA H 3.000 . 5.000 3.560 3.560 3.560 . 0 0 "[ ]" 1
115 1 21 ALA HA 1 22 LYS H 2.000 . 5.000 3.573 3.573 3.573 . 0 0 "[ ]" 1
116 1 22 LYS H 1 23 ALA H 3.000 . 3.000 2.750 2.750 2.750 . 0 0 "[ ]" 1
117 1 22 LYS HA 1 23 ALA H 3.000 . 5.000 3.533 3.533 3.533 . 0 0 "[ ]" 1
118 1 22 LYS QB 1 23 ALA H 3.000 . 3.000 2.951 2.951 2.951 . 0 0 "[ ]" 1
119 1 23 ALA H 1 24 ILE QG 2.000 . 5.000 4.150 4.150 4.150 . 0 0 "[ ]" 1
120 1 23 ALA HA 1 24 ILE H 5.000 . 5.000 3.563 3.563 3.563 . 0 0 "[ ]" 1
121 1 23 ALA H 1 24 ILE H 3.000 . 3.000 2.661 2.661 2.661 . 0 0 "[ ]" 1
122 1 24 ILE HA 1 25 ILE H 5.000 . 5.000 3.542 3.542 3.542 . 0 0 "[ ]" 1
123 1 24 ILE HB 1 25 ILE H 3.000 . 3.000 2.629 2.629 2.629 . 0 0 "[ ]" 1
124 1 24 ILE H 1 25 ILE H 3.000 . 3.000 2.694 2.694 2.694 . 0 0 "[ ]" 1
125 1 24 ILE MG 1 25 ILE H 5.000 . 6.500 3.546 3.546 3.546 . 0 0 "[ ]" 1
126 1 24 ILE MD 1 25 ILE H 2.000 . 6.500 4.163 4.163 4.163 . 0 0 "[ ]" 1
127 1 24 ILE MG 1 25 ILE HA 2.000 . 6.500 3.555 3.555 3.555 . 0 0 "[ ]" 1
128 1 25 ILE H 1 26 GLU H 3.000 . 3.000 2.597 2.597 2.597 . 0 0 "[ ]" 1
129 1 25 ILE HA 1 26 GLU H 2.000 . 5.000 3.569 3.569 3.569 . 0 0 "[ ]" 1
130 1 26 GLU H 1 27 ARG H 2.500 . 3.000 2.471 2.471 2.471 . 0 0 "[ ]" 1
131 1 26 GLU HA 1 27 ARG H 4.000 . 5.000 3.439 3.439 3.439 . 0 0 "[ ]" 1
132 1 26 GLU HB3 1 27 ARG H 2.500 . 5.000 3.662 3.662 3.662 . 0 0 "[ ]" 1
133 1 26 GLU HB2 1 27 ARG H 4.000 . 5.000 3.232 3.232 3.232 . 0 0 "[ ]" 1
134 1 27 ARG H 1 28 GLN H 3.000 . 3.000 2.259 2.259 2.259 . 0 0 "[ ]" 1
135 1 27 ARG CB 1 28 GLN H 3.000 . 5.000 3.164 3.164 3.164 . 0 0 "[ ]" 1
136 1 27 ARG HA 1 28 GLN H 2.000 . 5.000 3.512 3.512 3.512 . 0 0 "[ ]" 1
137 1 30 PRO HA 1 31 ASN H 2.000 . 5.000 3.270 3.270 3.270 . 0 0 "[ ]" 1
138 1 30 PRO HB2 1 31 ASN H 2.000 . 5.000 3.513 3.513 3.513 . 0 0 "[ ]" 1
139 1 31 ASN H 1 32 VAL H 3.000 . 3.000 4.424 4.424 4.424 1.424 1 1 [+] 1
140 1 31 ASN HA 1 32 VAL H 5.000 . 5.000 2.230 2.230 2.230 . 0 0 "[ ]" 1
141 1 32 VAL H 1 33 LYS H 2.000 . 5.000 4.619 4.619 4.619 . 0 0 "[ ]" 1
142 1 32 VAL HA 1 33 LYS H 2.500 . 2.500 2.290 2.290 2.290 . 0 0 "[ ]" 1
143 1 32 VAL CB 1 33 LYS H 3.000 . 7.500 3.307 3.307 3.307 . 0 0 "[ ]" 1
144 1 33 LYS HA 1 34 ALA H 2.500 . 2.500 2.204 2.204 2.204 . 0 0 "[ ]" 1
145 1 33 LYS HB3 1 34 ALA H 2.000 . 5.000 3.916 3.916 3.916 . 0 0 "[ ]" 1
146 1 33 LYS HA 1 34 ALA HA 2.000 . 6.000 4.450 4.450 4.450 . 0 0 "[ ]" 1
147 1 34 ALA HA 1 35 VAL HA 2.000 . 6.000 4.489 4.489 4.489 . 0 0 "[ ]" 1
148 1 34 ALA HA 1 35 VAL CB 2.000 . 7.500 4.549 4.549 4.549 . 0 0 "[ ]" 1
149 1 34 ALA H 1 35 VAL H 2.000 . 5.500 4.607 4.607 4.607 . 0 0 "[ ]" 1
150 1 34 ALA HA 1 35 VAL H 2.500 . 2.500 2.357 2.357 2.357 . 0 0 "[ ]" 1
151 1 34 ALA CB 1 35 VAL H 5.000 . 6.000 3.190 3.190 3.190 . 0 0 "[ ]" 1
152 1 35 VAL HA 1 36 ILE H 2.500 . 2.500 2.235 2.235 2.235 . 0 0 "[ ]" 1
153 1 35 VAL HB 1 36 ILE H 2.500 . 5.000 4.307 4.307 4.307 . 0 0 "[ ]" 1
154 1 35 VAL CB 1 36 ILE H 2.000 . 7.500 3.867 3.867 3.867 . 0 0 "[ ]" 1
155 1 36 ILE H 1 37 LEU H 2.000 . 5.000 4.487 4.487 4.487 . 0 0 "[ ]" 1
156 1 36 ILE HA 1 37 LEU H 2.500 . 2.500 2.322 2.322 2.322 . 0 0 "[ ]" 1
157 1 37 LEU HA 1 38 GLU H 2.500 . 2.500 2.232 2.232 2.232 . 0 0 "[ ]" 1
158 1 37 LEU CG 1 38 GLU H 4.000 . 8.000 4.393 4.393 4.393 . 0 0 "[ ]" 1
159 1 37 LEU HB3 1 38 GLU H 2.000 . 5.000 3.310 3.310 3.310 . 0 0 "[ ]" 1
160 1 37 LEU HB2 1 38 GLU H 3.000 . 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 1
161 1 38 GLU HA 1 39 GLU H 2.000 . 2.500 2.270 2.270 2.270 . 0 0 "[ ]" 1
162 1 38 GLU CB 1 39 GLU H 2.500 . 6.000 3.916 3.916 3.916 . 0 0 "[ ]" 1
163 1 38 GLU CG 1 39 GLU H 3.000 . 6.000 4.153 4.153 4.153 . 0 0 "[ ]" 1
164 1 39 GLU H 1 40 GLY H 2.000 . 5.000 2.008 2.008 2.008 . 0 0 "[ ]" 1
165 1 42 PRO HA 1 43 VAL H 2.500 . 2.500 2.745 2.745 2.745 0.245 1 0 "[ ]" 1
166 1 43 VAL HA 1 44 THR H 3.000 . 5.000 2.611 2.611 2.611 . 0 0 "[ ]" 1
167 1 43 VAL HB 1 44 THR H 2.500 . 3.000 3.018 3.018 3.018 0.018 1 0 "[ ]" 1
168 1 43 VAL MG2 1 44 THR H 3.500 . 6.500 2.055 2.055 2.055 . 0 0 "[ ]" 1
169 1 43 VAL HA 1 44 THR HA 2.000 . 5.000 4.407 4.407 4.407 . 0 0 "[ ]" 1
170 1 44 THR HA 1 45 LYS H 2.000 . 3.500 3.542 3.542 3.542 0.042 1 0 "[ ]" 1
171 1 45 LYS HA 1 46 ASP H 2.000 . 4.000 2.222 2.222 2.222 . 0 0 "[ ]" 1
172 1 45 LYS HB3 1 46 ASP H 2.000 . 5.000 3.445 3.445 3.445 . 0 0 "[ ]" 1
173 1 46 ASP H 1 47 PHE CB 2.000 . 7.500 6.190 6.190 6.190 . 0 0 "[ ]" 1
174 1 46 ASP HA 1 47 PHE H 3.000 . 3.000 2.317 2.317 2.317 . 0 0 "[ ]" 1
175 1 46 ASP CB 1 47 PHE H 3.500 . 3.500 3.277 3.277 3.277 . 0 0 "[ ]" 1
176 1 47 PHE HA 1 48 ARG H 2.500 . 2.500 2.219 2.219 2.219 . 0 0 "[ ]" 1
177 1 48 ARG HA 1 49 CYS H 2.500 . 2.500 3.338 3.338 3.338 0.838 1 1 [+] 1
178 1 48 ARG CB 1 49 CYS H 3.500 . 6.000 3.557 3.557 3.557 . 0 0 "[ ]" 1
179 1 49 CYS HB2 1 50 ASN H 2.000 . 5.000 4.574 4.574 4.574 . 0 0 "[ ]" 1
180 1 49 CYS HB3 1 50 ASN H 2.000 . 5.000 4.453 4.453 4.453 . 0 0 "[ ]" 1
181 1 49 CYS H 1 50 ASN H 3.000 . 3.000 2.653 2.653 2.653 . 0 0 "[ ]" 1
182 1 49 CYS HA 1 50 ASN H 3.000 . 5.000 2.991 2.991 2.991 . 0 0 "[ ]" 1
183 1 50 ASN H 1 51 ARG H 3.000 . 3.000 3.750 3.750 3.750 0.750 1 1 [+] 1
184 1 50 ASN HA 1 51 ARG H 2.000 . 5.000 2.271 2.271 2.271 . 0 0 "[ ]" 1
185 1 50 ASN QB 1 51 ARG H 2.000 . 5.000 3.729 3.729 3.729 . 0 0 "[ ]" 1
186 1 51 ARG HA 1 52 VAL H 2.500 . 2.500 2.184 2.184 2.184 . 0 0 "[ ]" 1
187 1 51 ARG H 1 52 VAL H 2.000 . 5.500 4.267 4.267 4.267 . 0 0 "[ ]" 1
188 1 52 VAL HA 1 53 ARG H 2.500 . 2.500 2.224 2.224 2.224 . 0 0 "[ ]" 1
189 1 52 VAL H 1 53 ARG H 2.000 . 5.000 4.261 4.261 4.261 . 0 0 "[ ]" 1
190 1 53 ARG HA 1 54 ILE H 2.500 . 3.500 2.293 2.293 2.293 . 0 0 "[ ]" 1
191 1 53 ARG H 1 54 ILE H 2.000 . 5.500 4.609 4.609 4.609 . 0 0 "[ ]" 1
192 1 54 ILE HA 1 55 TRP H 2.500 . 2.500 2.413 2.413 2.413 . 0 0 "[ ]" 1
193 1 55 TRP HA 1 56 VAL H 2.500 . 2.500 2.203 2.203 2.203 . 0 0 "[ ]" 1
194 1 56 VAL H 1 57 ASN H 2.000 . 5.000 4.586 4.586 4.586 . 0 0 "[ ]" 1
195 1 56 VAL HA 1 57 ASN H 2.500 . 2.500 2.215 2.215 2.215 . 0 0 "[ ]" 1
196 1 56 VAL HA 1 57 ASN HA 2.000 . 5.000 4.369 4.369 4.369 . 0 0 "[ ]" 1
197 1 57 ASN HA 1 58 LYS H 3.000 . 3.500 3.475 3.475 3.475 . 0 0 "[ ]" 1
198 1 57 ASN HB3 1 58 LYS H 3.000 . 5.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
199 1 57 ASN HB2 1 58 LYS H 3.000 . 5.000 4.254 4.254 4.254 . 0 0 "[ ]" 1
200 1 58 LYS H 1 59 ARG H 2.000 . 5.000 2.758 2.758 2.758 . 0 0 "[ ]" 1
201 1 58 LYS HA 1 59 ARG H 3.000 . 5.000 3.329 3.329 3.329 . 0 0 "[ ]" 1
202 1 58 LYS HB2 1 59 ARG H 2.000 . 5.000 3.388 3.388 3.388 . 0 0 "[ ]" 1
203 1 58 LYS CG 1 59 ARG H 2.000 . 6.500 4.467 4.467 4.467 . 0 0 "[ ]" 1
204 1 59 ARG H 1 60 GLY H 3.000 . 3.000 2.330 2.330 2.330 . 0 0 "[ ]" 1
205 1 60 GLY H 1 61 LEU H 3.000 . 3.000 4.463 4.463 4.463 1.463 1 1 [+] 1
206 1 61 LEU HA 1 62 VAL H 2.000 . 5.000 2.211 2.211 2.211 . 0 0 "[ ]" 1
207 1 61 LEU H 1 62 VAL H 2.000 . 5.000 4.195 4.195 4.195 . 0 0 "[ ]" 1
208 1 62 VAL HA 1 63 VAL H 2.500 . 2.500 2.343 2.343 2.343 . 0 0 "[ ]" 1
209 1 62 VAL HB 1 63 VAL H 2.000 . 5.000 4.175 4.175 4.175 . 0 0 "[ ]" 1
210 1 64 SER HA 1 65 PRO QD 3.000 . 3.000 1.842 1.842 1.842 0.158 1 0 "[ ]" 1
211 1 64 SER HA 1 65 PRO HG3 2.000 . 5.000 4.230 4.230 4.230 . 0 0 "[ ]" 1
212 1 64 SER HA 1 65 PRO HG2 2.000 . 5.000 4.260 4.260 4.260 . 0 0 "[ ]" 1
213 1 65 PRO HA 1 66 PRO QD 3.000 . 4.000 5.062 5.062 5.062 1.062 1 1 [+] 1
214 1 66 PRO HA 1 67 ARG H 3.000 . 3.500 2.181 2.181 2.181 . 0 0 "[ ]" 1
215 1 67 ARG HA 1 68 ILE H 3.000 . 3.000 2.378 2.378 2.378 . 0 0 "[ ]" 1
216 1 7 LYS QB 1 9 SER H 2.000 . 5.000 6.346 6.346 6.346 1.346 1 1 [+] 1
217 1 7 LYS HA 1 9 SER H 2.500 . 5.000 6.456 6.456 6.456 1.456 1 1 [+] 1
218 1 12 HIS HA 1 14 VAL H 2.000 . 5.000 5.758 5.758 5.758 0.758 1 1 [+] 1
219 1 15 GLY H 1 17 GLY H 2.000 . 5.000 5.933 5.933 5.933 0.933 1 1 [+] 1
220 1 18 GLY H 1 21 ALA H 2.000 . 5.000 4.516 4.516 4.516 . 0 0 "[ ]" 1
221 1 19 SER HA 1 22 LYS QB 2.000 . 5.000 3.478 3.478 3.478 . 0 0 "[ ]" 1
222 1 19 SER H 1 21 ALA H 2.000 . 5.000 4.281 4.281 4.281 . 0 0 "[ ]" 1
223 1 18 GLY CA 1 20 VAL H 2.000 . 6.000 3.922 3.922 3.922 . 0 0 "[ ]" 1
224 1 20 VAL H 1 22 LYS H 2.000 . 5.000 4.343 4.343 4.343 . 0 0 "[ ]" 1
225 1 20 VAL HA 1 24 ILE QG 2.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
226 1 21 ALA HA 1 24 ILE H 2.000 . 3.500 3.332 3.332 3.332 . 0 0 "[ ]" 1
227 1 21 ALA HA 1 24 ILE MD 2.000 . 6.500 1.780 1.780 1.780 0.220 1 0 "[ ]" 1
228 1 21 ALA HA 1 24 ILE HB 2.000 . 5.000 2.988 2.988 2.988 . 0 0 "[ ]" 1
229 1 21 ALA HA 1 24 ILE QG 2.000 . 5.000 3.401 3.401 3.401 . 0 0 "[ ]" 1
230 1 21 ALA H 1 24 ILE MD 2.000 . 6.500 3.934 3.934 3.934 . 0 0 "[ ]" 1
231 1 19 SER HA 1 22 LYS H 3.000 . 3.500 3.468 3.468 3.468 . 0 0 "[ ]" 1
232 1 22 LYS H 1 24 ILE QG 2.000 . 5.500 5.522 5.522 5.522 0.022 1 0 "[ ]" 1
233 1 19 SER HA 1 23 ALA H 5.000 . 5.000 4.362 4.362 4.362 . 0 0 "[ ]" 1
234 1 20 VAL HA 1 23 ALA H 3.500 . 3.500 3.450 3.450 3.450 . 0 0 "[ ]" 1
235 1 21 ALA HA 1 23 ALA H 2.000 . 5.000 4.138 4.138 4.138 . 0 0 "[ ]" 1
236 1 23 ALA H 1 25 ILE H 2.000 . 5.000 4.076 4.076 4.076 . 0 0 "[ ]" 1
237 1 23 ALA HA 1 26 GLU HB2 2.000 . 5.000 2.829 2.829 2.829 . 0 0 "[ ]" 1
238 1 23 ALA HA 1 27 ARG H 2.000 . 5.000 3.735 3.735 3.735 . 0 0 "[ ]" 1
239 1 22 LYS H 1 24 ILE H 2.000 . 5.000 4.367 4.367 4.367 . 0 0 "[ ]" 1
240 1 22 LYS HA 1 24 ILE H 2.000 . 5.000 4.494 4.494 4.494 . 0 0 "[ ]" 1
241 1 24 ILE HA 1 26 GLU H 2.000 . 5.000 4.751 4.751 4.751 . 0 0 "[ ]" 1
242 1 24 ILE HA 1 27 ARG QB 2.000 . 6.000 2.397 2.397 2.397 . 0 0 "[ ]" 1
243 1 21 ALA HA 1 25 ILE H 2.000 . 5.000 4.364 4.364 4.364 . 0 0 "[ ]" 1
244 1 22 LYS HA 1 25 ILE H 3.500 . 3.500 3.469 3.469 3.469 . 0 0 "[ ]" 1
245 1 25 ILE H 1 27 ARG H 2.000 . 5.500 3.644 3.644 3.644 . 0 0 "[ ]" 1
246 1 25 ILE HA 1 28 GLN QB 2.000 . 5.000 4.597 4.597 4.597 . 0 0 "[ ]" 1
247 1 22 LYS HA 1 26 GLU H 2.000 . 5.000 3.878 3.878 3.878 . 0 0 "[ ]" 1
248 1 23 ALA HA 1 26 GLU H 3.500 . 3.500 3.475 3.475 3.475 . 0 0 "[ ]" 1
249 1 24 ILE HA 1 27 ARG H 3.000 . 3.500 3.533 3.533 3.533 0.033 1 0 "[ ]" 1
250 1 24 ILE HA 1 28 GLN H 3.000 . 5.000 3.659 3.659 3.659 . 0 0 "[ ]" 1
251 1 24 ILE MG 1 28 GLN H 2.000 . 6.500 4.022 4.022 4.022 . 0 0 "[ ]" 1
252 1 25 ILE HA 1 28 GLN H 5.000 . 5.000 3.484 3.484 3.484 . 0 0 "[ ]" 1
253 1 26 GLU H 1 28 GLN H 2.000 . 5.000 4.065 4.065 4.065 . 0 0 "[ ]" 1
254 1 29 ASN HA 1 32 VAL CB 2.000 . 7.500 7.943 7.943 7.943 0.443 1 0 "[ ]" 1
255 1 29 ASN HA 1 31 ASN H 4.000 . 5.000 3.627 3.627 3.627 . 0 0 "[ ]" 1
256 1 29 ASN HA 1 32 VAL H 2.000 . 5.500 7.181 7.181 7.181 1.681 1 1 [+] 1
257 1 29 ASN QB 1 32 VAL H 2.000 . 5.000 8.118 8.118 8.118 3.118 1 1 [+] 1
258 1 44 THR HA 1 46 ASP H 2.000 . 5.000 5.976 5.976 5.976 0.976 1 1 [+] 1
259 1 48 ARG HA 1 50 ASN H 2.000 . 5.000 3.479 3.479 3.479 . 0 0 "[ ]" 1
260 1 48 ARG QB 1 50 ASN H 2.000 . 5.000 4.580 4.580 4.580 . 0 0 "[ ]" 1
261 1 48 ARG QB 1 51 ARG H 2.000 . 5.000 7.456 7.456 7.456 2.456 1 1 [+] 1
262 1 49 CYS HA 1 51 ARG H 2.000 . 5.000 5.268 5.268 5.268 0.268 1 0 "[ ]" 1
263 1 56 VAL HA 1 61 LEU H 2.000 . 5.000 7.598 7.598 7.598 2.598 1 1 [+] 1
264 1 57 ASN HB3 1 59 ARG H 2.000 . 5.000 5.084 5.084 5.084 0.084 1 0 "[ ]" 1
265 1 57 ASN HB2 1 59 ARG H 2.000 . 5.000 4.877 4.877 4.877 . 0 0 "[ ]" 1
266 1 59 ARG H 1 61 LEU H 2.000 . 5.000 6.790 6.790 6.790 1.790 1 1 [+] 1
267 1 58 LYS HA 1 60 GLY H 3.500 . 3.500 5.022 5.022 5.022 1.522 1 1 [+] 1
268 1 57 ASN H 1 61 LEU H 2.000 . 4.000 8.946 8.946 8.946 4.946 1 1 [+] 1
269 1 62 VAL QG 1 64 SER HA 2.000 . 6.500 5.418 5.418 5.418 . 0 0 "[ ]" 1
270 1 7 LYS H 1 29 ASN HA 2.000 . 5.000 12.058 12.058 12.058 7.058 1 1 [+] 1
271 1 7 LYS H 1 29 ASN QB 2.000 . 5.000 11.511 11.511 11.511 6.511 1 1 [+] 1
272 1 9 SER HA 1 67 ARG CB 3.500 . 6.000 8.774 8.774 8.774 2.774 1 1 [+] 1
273 1 9 SER HA 1 67 ARG HA 2.000 . 2.500 9.073 9.073 9.073 6.573 1 1 [+] 1
274 1 9 SER HA 1 68 ILE H 2.000 . 3.500 11.356 11.356 11.356 7.856 1 1 [+] 1
275 1 15 GLY H 1 62 VAL H 2.000 . 5.000 7.063 7.063 7.063 2.063 1 1 [+] 1
276 1 15 GLY H 1 62 VAL HB 3.000 . 4.000 9.143 9.143 9.143 5.143 1 1 [+] 1
277 1 15 GLY H 1 62 VAL QG 5.000 . 5.500 6.480 6.480 6.480 0.980 1 1 [+] 1
278 1 16 VAL H 1 62 VAL H 2.000 . 5.000 7.190 7.190 7.190 2.190 1 1 [+] 1
279 1 16 VAL H 1 62 VAL HB 3.000 . 3.000 10.012 10.012 10.012 7.012 1 1 [+] 1
280 1 16 VAL H 1 62 VAL QG 5.000 . 6.500 6.859 6.859 6.859 0.359 1 0 "[ ]" 1
281 1 18 GLY H 1 36 ILE MD 2.000 . 6.500 11.382 11.382 11.382 4.882 1 1 [+] 1
282 1 19 SER HA 1 36 ILE MD 2.000 . 6.500 14.281 14.281 14.281 7.781 1 1 [+] 1
283 1 13 LEU CB 1 21 ALA HA 4.000 . 6.000 11.804 11.804 11.804 5.804 1 1 [+] 1
284 1 22 LYS H 1 36 ILE MD 2.000 . 6.500 12.319 12.319 12.319 5.819 1 1 [+] 1
285 1 26 GLU HA 1 32 VAL CB 2.000 . 7.500 11.632 11.632 11.632 4.132 1 1 [+] 1
286 1 32 VAL HA 1 50 ASN QB 2.000 . 5.000 6.073 6.073 6.073 1.073 1 1 [+] 1
287 1 32 VAL HA 1 51 ARG HA 2.000 . 5.000 7.584 7.584 7.584 2.584 1 1 [+] 1
288 1 33 LYS H 1 51 ARG HA 3.500 . 3.500 7.446 7.446 7.446 3.946 1 1 [+] 1
289 1 26 GLU QG 1 34 ALA H 3.500 . 4.000 12.152 12.152 12.152 8.152 1 1 [+] 1
290 1 35 VAL H 1 52 VAL H 2.000 . 5.000 8.017 8.017 8.017 3.017 1 1 [+] 1
291 1 35 VAL H 1 53 ARG HA 3.500 . 3.500 6.861 6.861 6.861 3.361 1 1 [+] 1
292 1 35 VAL H 1 54 ILE H 2.000 . 5.000 7.444 7.444 7.444 2.444 1 1 [+] 1
293 1 37 LEU H 1 55 TRP HA 3.500 . 3.500 7.137 7.137 7.137 3.637 1 1 [+] 1
294 1 37 LEU H 1 54 ILE H 2.000 . 5.000 7.903 7.903 7.903 2.903 1 1 [+] 1
295 1 37 LEU H 1 56 VAL H 2.000 . 5.000 8.376 8.376 8.376 3.376 1 1 [+] 1
296 1 38 GLU HA 1 55 TRP HA 2.000 . 6.000 6.434 6.434 6.434 0.434 1 0 "[ ]" 1
297 1 38 GLU HA 1 56 VAL H 2.000 . 5.000 6.680 6.680 6.680 1.680 1 1 [+] 1
298 1 39 GLU H 1 56 VAL H 2.000 . 5.000 8.741 8.741 8.741 3.741 1 1 [+] 1
299 1 39 GLU H 1 57 ASN HA 3.500 . 3.500 9.547 9.547 9.547 6.047 1 1 [+] 1
300 1 4 CYS QB 1 49 CYS H 2.000 . 5.000 7.848 7.848 7.848 2.848 1 1 [+] 1
301 1 32 VAL HA 1 50 ASN HA 2.000 . 5.000 4.444 4.444 4.444 . 0 0 "[ ]" 1
302 1 32 VAL CB 1 51 ARG H 2.000 . 7.500 4.685 4.685 4.685 . 0 0 "[ ]" 1
303 1 33 LYS H 1 52 VAL H 2.000 . 5.000 8.167 8.167 8.167 3.167 1 1 [+] 1
304 1 34 ALA HA 1 52 VAL H 2.500 . 3.500 7.112 7.112 7.112 3.612 1 1 [+] 1
305 1 35 VAL CB 1 53 ARG HA 2.000 . 7.500 6.460 6.460 6.460 . 0 0 "[ ]" 1
306 1 36 ILE HA 1 54 ILE H 3.500 . 3.500 7.289 7.289 7.289 3.789 1 1 [+] 1
307 1 54 ILE H 1 65 PRO QD 2.000 . 5.000 6.592 6.592 6.592 1.592 1 1 [+] 1
308 1 55 TRP H 1 63 VAL H 2.000 . 4.000 7.551 7.551 7.551 3.551 1 1 [+] 1
309 1 55 TRP H 1 65 PRO QD 2.000 . 5.000 10.116 10.116 10.116 5.116 1 1 [+] 1
310 1 56 VAL HA 1 62 VAL QG 2.000 . 5.500 3.120 3.120 3.120 . 0 0 "[ ]" 1
311 1 56 VAL HA 1 63 VAL H 2.000 . 3.000 8.821 8.821 8.821 5.821 1 1 [+] 1
312 1 56 VAL HA 1 62 VAL HA 3.000 . 3.000 6.958 6.958 6.958 3.958 1 1 [+] 1
313 1 57 ASN H 1 62 VAL HA 3.000 . 5.000 9.003 9.003 9.003 4.003 1 1 [+] 1
314 1 57 ASN H 1 63 VAL H 2.000 . 5.000 10.914 10.914 10.914 5.914 1 1 [+] 1
315 1 9 SER QB 1 67 ARG HA 2.000 . 5.000 7.163 7.163 7.163 2.163 1 1 [+] 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 48
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 156.410
_Distance_constraint_stats_list.Viol_max 8.414
_Distance_constraint_stats_list.Viol_rms 2.8194
_Distance_constraint_stats_list.Viol_average_all_restraints 3.2585
_Distance_constraint_stats_list.Viol_average_violations_only 4.8878
_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 8 SER 15.512 8.414 1 1 [+]
1 10 TRP 6.534 6.534 1 1 [+]
1 13 LEU 5.699 3.053 1 1 [+]
1 16 VAL 5.699 3.053 1 1 [+]
1 17 GLY 0.000 0.000 . 0 "[ ]"
1 18 GLY 0.000 0.000 . 0 "[ ]"
1 19 SER 0.053 0.053 1 0 "[ ]"
1 20 VAL 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 LYS 0.000 0.000 . 0 "[ ]"
1 23 ALA 0.053 0.053 1 0 "[ ]"
1 24 ILE 0.000 0.000 . 0 "[ ]"
1 25 ILE 0.000 0.000 . 0 "[ ]"
1 26 GLU 0.000 0.000 . 0 "[ ]"
1 27 ARG 0.000 0.000 . 0 "[ ]"
1 28 GLN 0.000 0.000 . 0 "[ ]"
1 29 ASN 6.861 4.269 1 1 [+]
1 32 VAL 6.861 4.269 1 1 [+]
1 33 LYS 17.891 5.578 1 1 [+]
1 35 VAL 16.232 5.110 1 1 [+]
1 37 LEU 17.623 5.609 1 1 [+]
1 39 GLU 13.821 7.633 1 1 [+]
1 48 ARG 5.725 3.440 1 1 [+]
1 50 ASN 8.747 5.378 1 1 [+]
1 51 ARG 5.725 3.440 1 1 [+]
1 52 VAL 17.187 5.578 1 1 [+]
1 54 ILE 16.491 5.205 1 1 [+]
1 55 TRP 24.757 7.591 1 1 [+]
1 56 VAL 23.142 7.633 1 1 [+]
1 57 ASN 25.702 7.532 1 1 [+]
1 61 LEU 25.702 7.532 1 1 [+]
1 63 VAL 24.757 7.591 1 1 [+]
1 66 PRO 6.534 6.534 1 1 [+]
1 68 ILE 15.512 8.414 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 33 LYS N 1 50 ASN O 2.700 2.400 3.300 6.669 6.669 6.669 3.369 1 1 [+] 2
2 1 33 LYS H 1 50 ASN O 1.900 . 2.200 7.578 7.578 7.578 5.378 1 1 [+] 2
3 1 35 VAL N 1 52 VAL O 2.700 2.400 3.300 6.398 6.398 6.398 3.098 1 1 [+] 2
4 1 35 VAL H 1 52 VAL O 1.900 . 2.200 7.145 7.145 7.145 4.945 1 1 [+] 2
5 1 35 VAL O 1 54 ILE N 2.700 2.400 3.300 6.380 6.380 6.380 3.080 1 1 [+] 2
6 1 35 VAL O 1 54 ILE H 1.900 . 2.200 7.310 7.310 7.310 5.110 1 1 [+] 2
7 1 33 LYS O 1 52 VAL N 2.700 2.400 3.300 6.866 6.866 6.866 3.566 1 1 [+] 2
8 1 33 LYS O 1 52 VAL H 1.900 . 2.200 7.778 7.778 7.778 5.578 1 1 [+] 2
9 1 37 LEU N 1 54 ILE O 2.700 2.400 3.300 6.397 6.397 6.397 3.097 1 1 [+] 2
10 1 37 LEU H 1 54 ILE O 1.800 . 2.100 7.305 7.305 7.305 5.205 1 1 [+] 2
11 1 37 LEU O 1 56 VAL N 2.700 2.400 3.300 7.011 7.011 7.011 3.711 1 1 [+] 2
12 1 37 LEU O 1 56 VAL H 1.900 . 2.200 7.809 7.809 7.809 5.609 1 1 [+] 2
13 1 39 GLU N 1 56 VAL O 2.700 2.400 3.300 9.488 9.488 9.488 6.188 1 1 [+] 2
14 1 39 GLU H 1 56 VAL O 1.900 . 2.200 9.833 9.833 9.833 7.633 1 1 [+] 2
15 1 8 SER O 1 68 ILE N 2.700 2.400 3.300 10.398 10.398 10.398 7.098 1 1 [+] 2
16 1 8 SER O 1 68 ILE H 1.900 . 2.200 10.614 10.614 10.614 8.414 1 1 [+] 2
17 1 10 TRP N 1 66 PRO O 2.700 2.400 3.300 9.834 9.834 9.834 6.534 1 1 [+] 2
18 1 17 GLY O 1 21 ALA N 2.700 2.400 3.300 2.730 2.730 2.730 . 0 0 "[ ]" 2
19 1 17 GLY O 1 21 ALA H 1.900 . 2.200 1.831 1.831 1.831 . 0 0 "[ ]" 2
20 1 18 GLY O 1 22 LYS N 2.700 2.400 3.300 2.893 2.893 2.893 . 0 0 "[ ]" 2
21 1 18 GLY O 1 22 LYS H 1.900 . 2.200 1.932 1.932 1.932 . 0 0 "[ ]" 2
22 1 19 SER O 1 23 ALA N 2.700 2.400 3.300 3.028 3.028 3.028 . 0 0 "[ ]" 2
23 1 19 SER O 1 23 ALA H 1.800 . 2.100 2.153 2.153 2.153 0.053 1 0 "[ ]" 2
24 1 20 VAL O 1 24 ILE N 2.700 2.400 3.300 3.118 3.118 3.118 . 0 0 "[ ]" 2
25 1 20 VAL O 1 24 ILE H 1.900 . 2.200 2.195 2.195 2.195 . 0 0 "[ ]" 2
26 1 21 ALA O 1 25 ILE N 2.700 2.400 3.300 3.077 3.077 3.077 . 0 0 "[ ]" 2
27 1 21 ALA O 1 25 ILE H 1.900 . 2.200 2.146 2.146 2.146 . 0 0 "[ ]" 2
28 1 22 LYS O 1 26 GLU N 2.700 2.400 3.300 2.829 2.829 2.829 . 0 0 "[ ]" 2
29 1 22 LYS O 1 26 GLU H 1.900 . 2.200 1.867 1.867 1.867 . 0 0 "[ ]" 2
30 1 23 ALA O 1 27 ARG N 2.700 2.400 3.300 2.513 2.513 2.513 . 0 0 "[ ]" 2
31 1 23 ALA O 1 27 ARG H 1.900 . 2.200 1.789 1.789 1.789 . 0 0 "[ ]" 2
32 1 24 ILE O 1 28 GLN N 2.700 2.400 3.300 2.761 2.761 2.761 . 0 0 "[ ]" 2
33 1 24 ILE O 1 28 GLN H 1.900 . 2.200 1.939 1.939 1.939 . 0 0 "[ ]" 2
34 1 25 ILE O 1 29 ASN N 2.700 2.400 3.300 3.266 3.266 3.266 . 0 0 "[ ]" 2
35 1 55 TRP O 1 63 VAL N 2.700 2.400 3.300 8.293 8.293 8.293 4.993 1 1 [+] 2
36 1 55 TRP O 1 63 VAL H 1.900 . 2.200 8.612 8.612 8.612 6.412 1 1 [+] 2
37 1 57 ASN O 1 61 LEU N 2.700 2.400 3.300 8.539 8.539 8.539 5.239 1 1 [+] 2
38 1 57 ASN O 1 61 LEU H 1.900 . 2.200 9.031 9.031 9.031 6.831 1 1 [+] 2
39 1 57 ASN N 1 61 LEU O 2.700 2.400 3.300 9.400 9.400 9.400 6.100 1 1 [+] 2
40 1 57 ASN H 1 61 LEU O 1.900 . 2.200 9.732 9.732 9.732 7.532 1 1 [+] 2
41 1 55 TRP N 1 63 VAL O 2.700 2.400 3.300 9.061 9.061 9.061 5.761 1 1 [+] 2
42 1 55 TRP H 1 63 VAL O 1.900 . 2.200 9.791 9.791 9.791 7.591 1 1 [+] 2
43 1 13 LEU O 1 16 VAL N 2.700 2.400 3.300 5.946 5.946 5.946 2.646 1 1 [+] 2
44 1 13 LEU O 1 16 VAL H 1.900 . 2.200 5.253 5.253 5.253 3.053 1 1 [+] 2
45 1 29 ASN O 1 32 VAL N 2.700 2.400 3.300 5.893 5.893 5.893 2.593 1 1 [+] 2
46 1 29 ASN O 1 32 VAL H 1.800 . 2.100 6.369 6.369 6.369 4.269 1 1 [+] 2
47 1 48 ARG O 1 51 ARG N 2.700 2.400 3.300 5.584 5.584 5.584 2.284 1 1 [+] 2
48 1 48 ARG O 1 51 ARG H 1.900 . 2.200 5.640 5.640 5.640 3.440 1 1 [+] 2
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