NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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483873 |
2eyv   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2eyv
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 112
_TA_constraint_stats_list.Viol_count 54
_TA_constraint_stats_list.Viol_total 1466.17
_TA_constraint_stats_list.Viol_max 157.92
_TA_constraint_stats_list.Viol_rms 32.66
_TA_constraint_stats_list.Viol_average_all_restraints 13.09
_TA_constraint_stats_list.Viol_average_violations_only 27.15
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 PHI 1 11 SER C 1 12 TRP N 1 12 TRP CA 1 12 TRP C -121.00 -93.00 -111.37 -111.37 -111.37 . . 0 "[ ]"
2 PSI 1 12 TRP N 1 12 TRP CA 1 12 TRP C 1 13 TYR N 112.00 138.00 30.54 30.54 30.54 81.46 1 1 [+]
3 PHI 1 14 TRP C 1 15 GLY N 1 15 GLY CA 1 15 GLY C -112.00 -64.00 172.01 172.01 172.01 75.99 1 1 [+]
4 PSI 1 15 GLY N 1 15 GLY CA 1 15 GLY C 1 16 ARG N 101.00 141.00 -156.40 -156.40 -156.40 62.60 1 1 [+]
5 PHI 1 15 GLY C 1 16 ARG N 1 16 ARG CA 1 16 ARG C -130.00 -80.00 -81.24 -81.24 -81.24 . . 0 "[ ]"
6 PSI 1 16 ARG N 1 16 ARG CA 1 16 ARG C 1 17 LEU N 115.00 149.00 124.87 124.87 124.87 . . 0 "[ ]"
7 PHI 1 16 ARG C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -119.00 -71.00 -139.84 -139.84 -139.84 20.84 1 1 [+]
8 PSI 1 17 LEU N 1 17 LEU CA 1 17 LEU C 1 18 SER N 109.00 169.00 111.48 111.48 111.48 . . 0 "[ ]"
9 PHI 1 17 LEU C 1 18 SER N 1 18 SER CA 1 18 SER C -70.00 -56.00 -53.27 -53.27 -53.27 2.73 1 0 "[ ]"
10 PSI 1 18 SER N 1 18 SER CA 1 18 SER C 1 19 ARG N -51.00 -25.00 -175.48 -175.48 -175.48 124.48 1 1 [+]
11 PHI 1 18 SER C 1 19 ARG N 1 19 ARG CA 1 19 ARG C -72.00 -58.00 -68.53 -68.53 -68.53 . . 0 "[ ]"
12 PSI 1 19 ARG N 1 19 ARG CA 1 19 ARG C 1 20 GLN N -49.00 -23.00 -46.07 -46.07 -46.07 . . 0 "[ ]"
13 PHI 1 19 ARG C 1 20 GLN N 1 20 GLN CA 1 20 GLN C -72.00 -58.00 -72.87 -72.87 -72.87 0.87 1 0 "[ ]"
14 PSI 1 20 GLN N 1 20 GLN CA 1 20 GLN C 1 21 GLU N -45.00 -31.00 -37.32 -37.32 -37.32 . . 0 "[ ]"
15 PHI 1 20 GLN C 1 21 GLU N 1 21 GLU CA 1 21 GLU C -69.00 -63.00 -69.76 -69.76 -69.76 0.76 1 0 "[ ]"
16 PSI 1 21 GLU N 1 21 GLU CA 1 21 GLU C 1 22 ALA N -48.00 -38.00 -48.98 -48.98 -48.98 0.98 1 0 "[ ]"
17 PHI 1 21 GLU C 1 22 ALA N 1 22 ALA CA 1 22 ALA C -75.00 -61.00 -60.55 -60.55 -60.55 0.45 1 0 "[ ]"
18 PSI 1 22 ALA N 1 22 ALA CA 1 22 ALA C 1 23 VAL N -43.00 -33.00 -41.44 -41.44 -41.44 . . 0 "[ ]"
19 PHI 1 22 ALA C 1 23 VAL N 1 23 VAL CA 1 23 VAL C -74.00 -56.00 -74.15 -74.15 -74.15 0.15 1 0 "[ ]"
20 PSI 1 23 VAL N 1 23 VAL CA 1 23 VAL C 1 24 ALA N -48.00 -24.00 -39.02 -39.02 -39.02 . . 0 "[ ]"
21 PHI 1 25 LEU C 1 26 LEU N 1 26 LEU CA 1 26 LEU C -76.00 -54.00 -90.23 -90.23 -90.23 14.23 1 1 [+]
22 PSI 1 26 LEU N 1 26 LEU CA 1 26 LEU C 1 27 GLN N 108.00 154.00 36.48 36.48 36.48 71.52 1 1 [+]
23 PHI 1 31 HIS C 1 32 GLY N 1 32 GLY CA 1 32 GLY C -119.00 -87.00 -179.31 -179.31 -179.31 60.31 1 1 [+]
24 PSI 1 32 GLY N 1 32 GLY CA 1 32 GLY C 1 33 VAL N 117.00 135.00 98.63 98.63 98.63 18.37 1 1 [+]
25 PHI 1 32 GLY C 1 33 VAL N 1 33 VAL CA 1 33 VAL C -149.00 -119.00 -117.93 -117.93 -117.93 1.07 1 0 "[ ]"
26 PSI 1 33 VAL N 1 33 VAL CA 1 33 VAL C 1 34 PHE N 139.00 171.00 142.92 142.92 142.92 . . 0 "[ ]"
27 PHI 1 33 VAL C 1 34 PHE N 1 34 PHE CA 1 34 PHE C -155.00 -107.00 -110.29 -110.29 -110.29 . . 0 "[ ]"
28 PSI 1 34 PHE N 1 34 PHE CA 1 34 PHE C 1 35 LEU N 124.00 166.00 153.64 153.64 153.64 . . 0 "[ ]"
29 PHI 1 34 PHE C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -139.00 -99.00 -140.39 -140.39 -140.39 1.39 1 0 "[ ]"
30 PSI 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 VAL N 118.00 146.00 142.70 142.70 142.70 . . 0 "[ ]"
31 PHI 1 35 LEU C 1 36 VAL N 1 36 VAL CA 1 36 VAL C -139.00 -97.00 -101.23 -101.23 -101.23 . . 0 "[ ]"
32 PSI 1 36 VAL N 1 36 VAL CA 1 36 VAL C 1 37 ARG N 121.00 171.00 119.73 119.73 119.73 1.27 1 0 "[ ]"
33 PHI 1 36 VAL C 1 37 ARG N 1 37 ARG CA 1 37 ARG C -91.00 -83.00 -93.22 -93.22 -93.22 2.22 1 0 "[ ]"
34 PSI 1 37 ARG N 1 37 ARG CA 1 37 ARG C 1 38 ASP N 115.00 147.00 147.53 147.53 147.53 0.53 1 0 "[ ]"
35 PHI 1 39 SER C 1 40 SER N 1 40 SER CA 1 40 SER C -121.00 -59.00 -130.17 -130.17 -130.17 9.17 1 1 [+]
36 PSI 1 40 SER N 1 40 SER CA 1 40 SER C 1 41 THR N 115.00 151.00 -65.68 -65.68 -65.68 143.32 1 1 [+]
37 PHI 1 40 SER C 1 41 THR N 1 41 THR CA 1 41 THR C -132.00 -88.00 -40.35 -40.35 -40.35 47.65 1 1 [+]
38 PSI 1 41 THR N 1 41 THR CA 1 41 THR C 1 42 SER N 96.00 160.00 -58.32 -58.32 -58.32 141.68 1 1 [+]
39 PHI 1 43 PRO C 1 44 GLY N 1 44 GLY CA 1 44 GLY C -102.00 -80.00 178.88 178.88 178.88 79.12 1 1 [+]
40 PSI 1 44 GLY N 1 44 GLY CA 1 44 GLY C 1 45 ASP N 124.00 156.00 48.50 48.50 48.50 75.50 1 1 [+]
41 PHI 1 44 GLY C 1 45 ASP N 1 45 ASP CA 1 45 ASP C -148.00 -102.00 -115.31 -115.31 -115.31 . . 0 "[ ]"
42 PSI 1 45 ASP N 1 45 ASP CA 1 45 ASP C 1 46 TYR N 125.00 153.00 166.50 166.50 166.50 13.50 1 1 [+]
43 PHI 1 45 ASP C 1 46 TYR N 1 46 TYR CA 1 46 TYR C -126.00 -102.00 -125.29 -125.29 -125.29 . . 0 "[ ]"
44 PSI 1 46 TYR N 1 46 TYR CA 1 46 TYR C 1 47 VAL N 113.00 139.00 138.19 138.19 138.19 . . 0 "[ ]"
45 PHI 1 46 TYR C 1 47 VAL N 1 47 VAL CA 1 47 VAL C -131.00 -103.00 -103.92 -103.92 -103.92 . . 0 "[ ]"
46 PSI 1 47 VAL N 1 47 VAL CA 1 47 VAL C 1 48 LEU N 111.00 131.00 131.44 131.44 131.44 0.44 1 0 "[ ]"
47 PHI 1 47 VAL C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -118.00 -92.00 -111.85 -111.85 -111.85 . . 0 "[ ]"
48 PSI 1 48 LEU N 1 48 LEU CA 1 48 LEU C 1 49 SER N 125.00 145.00 125.70 125.70 125.70 . . 0 "[ ]"
49 PHI 1 48 LEU C 1 49 SER N 1 49 SER CA 1 49 SER C -138.00 -108.00 -107.70 -107.70 -107.70 0.30 1 0 "[ ]"
50 PSI 1 49 SER N 1 49 SER CA 1 49 SER C 1 50 VAL N 130.00 160.00 133.51 133.51 133.51 . . 0 "[ ]"
51 PHI 1 49 SER C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -124.00 -82.00 -124.06 -124.06 -124.06 0.06 1 0 "[ ]"
52 PSI 1 50 VAL N 1 50 VAL CA 1 50 VAL C 1 51 SER N 106.00 138.00 137.17 137.17 137.17 . . 0 "[ ]"
53 PHI 1 50 VAL C 1 51 SER N 1 51 SER CA 1 51 SER C -128.00 -80.00 -106.05 -106.05 -106.05 . . 0 "[ ]"
54 PSI 1 51 SER N 1 51 SER CA 1 51 SER C 1 52 GLU N 96.00 136.00 136.01 136.01 136.01 0.01 1 0 "[ ]"
55 PHI 1 53 ASN C 1 54 SER N 1 54 SER CA 1 54 SER C -126.00 -94.00 63.92 63.92 63.92 157.92 1 1 [+]
56 PSI 1 54 SER N 1 54 SER CA 1 54 SER C 1 55 ARG N 125.00 143.00 42.69 42.69 42.69 82.31 1 1 [+]
57 PHI 1 54 SER C 1 55 ARG N 1 55 ARG CA 1 55 ARG C -131.00 -107.00 -133.95 -133.95 -133.95 2.95 1 0 "[ ]"
58 PSI 1 55 ARG N 1 55 ARG CA 1 55 ARG C 1 56 VAL N 123.00 145.00 -178.02 -178.02 -178.02 36.98 1 1 [+]
59 PHI 1 55 ARG C 1 56 VAL N 1 56 VAL CA 1 56 VAL C -138.00 -100.00 -153.64 -153.64 -153.64 15.64 1 1 [+]
60 PSI 1 56 VAL N 1 56 VAL CA 1 56 VAL C 1 57 SER N 117.00 149.00 105.04 105.04 105.04 11.96 1 1 [+]
61 PHI 1 56 VAL C 1 57 SER N 1 57 SER CA 1 57 SER C -108.00 -90.00 -99.94 -99.94 -99.94 . . 0 "[ ]"
62 PSI 1 57 SER N 1 57 SER CA 1 57 SER C 1 58 HIS N 109.00 145.00 145.49 145.49 145.49 0.49 1 0 "[ ]"
63 PHI 1 57 SER C 1 58 HIS N 1 58 HIS CA 1 58 HIS C -122.00 -76.00 -116.07 -116.07 -116.07 . . 0 "[ ]"
64 PSI 1 58 HIS N 1 58 HIS CA 1 58 HIS C 1 59 TYR N 100.00 140.00 134.11 134.11 134.11 . . 0 "[ ]"
65 PHI 1 58 HIS C 1 59 TYR N 1 59 TYR CA 1 59 TYR C -132.00 -84.00 -129.40 -129.40 -129.40 . . 0 "[ ]"
66 PSI 1 59 TYR N 1 59 TYR CA 1 59 TYR C 1 60 ILE N 108.00 132.00 127.52 127.52 127.52 . . 0 "[ ]"
67 PHI 1 59 TYR C 1 60 ILE N 1 60 ILE CA 1 60 ILE C -106.00 -86.00 -84.94 -84.94 -84.94 1.06 1 0 "[ ]"
68 PSI 1 60 ILE N 1 60 ILE CA 1 60 ILE C 1 61 ILE N 110.00 144.00 129.15 129.15 129.15 . . 0 "[ ]"
69 PHI 1 60 ILE C 1 61 ILE N 1 61 ILE CA 1 61 ILE C -132.00 -88.00 -107.05 -107.05 -107.05 . . 0 "[ ]"
70 PSI 1 61 ILE N 1 61 ILE CA 1 61 ILE C 1 62 ASN N 116.00 152.00 123.93 123.93 123.93 . . 0 "[ ]"
71 PHI 1 61 ILE C 1 62 ASN N 1 62 ASN CA 1 62 ASN C -120.00 -92.00 -91.78 -91.78 -91.78 0.22 1 0 "[ ]"
72 PSI 1 62 ASN N 1 62 ASN CA 1 62 ASN C 1 63 SER N 111.00 141.00 139.32 139.32 139.32 . . 0 "[ ]"
73 PSI 1 66 PRO N 1 66 PRO CA 1 66 PRO C 1 67 ARG N 107.00 157.00 107.02 107.02 107.02 . . 0 "[ ]"
74 PSI 1 69 PRO N 1 69 PRO CA 1 69 PRO C 1 70 VAL N 119.00 151.00 143.79 143.79 143.79 . . 0 "[ ]"
75 PSI 1 71 PRO N 1 71 PRO CA 1 71 PRO C 1 72 PRO N 116.00 146.00 135.90 135.90 135.90 . . 0 "[ ]"
76 PHI 1 74 PRO C 1 75 ALA N 1 75 ALA CA 1 75 ALA C -132.00 -82.00 -132.09 -132.09 -132.09 0.09 1 0 "[ ]"
77 PSI 1 75 ALA N 1 75 ALA CA 1 75 ALA C 1 76 GLN N 104.00 156.00 103.02 103.02 103.02 0.98 1 0 "[ ]"
78 PHI 1 80 GLY C 1 81 VAL N 1 81 VAL CA 1 81 VAL C -130.00 -92.00 -95.22 -95.22 -95.22 . . 0 "[ ]"
79 PSI 1 81 VAL N 1 81 VAL CA 1 81 VAL C 1 82 SER N 101.00 149.00 101.26 101.26 101.26 . . 0 "[ ]"
80 PSI 1 82 SER N 1 82 SER CA 1 82 SER C 1 83 PRO N 124.00 150.00 122.54 122.54 122.54 1.46 1 0 "[ ]"
81 PSI 1 83 PRO N 1 83 PRO CA 1 83 PRO C 1 84 SER N 96.00 150.00 150.93 150.93 150.93 0.93 1 0 "[ ]"
82 PHI 1 83 PRO C 1 84 SER N 1 84 SER CA 1 84 SER C -113.00 -79.00 -79.79 -79.79 -79.79 . . 0 "[ ]"
83 PSI 1 84 SER N 1 84 SER CA 1 84 SER C 1 85 ARG N 110.00 166.00 158.22 158.22 158.22 . . 0 "[ ]"
84 PHI 1 84 SER C 1 85 ARG N 1 85 ARG CA 1 85 ARG C -137.00 -99.00 -128.39 -128.39 -128.39 . . 0 "[ ]"
85 PSI 1 85 ARG N 1 85 ARG CA 1 85 ARG C 1 86 LEU N 126.00 152.00 136.92 136.92 136.92 . . 0 "[ ]"
86 PHI 1 85 ARG C 1 86 LEU N 1 86 LEU CA 1 86 LEU C -131.00 -111.00 -131.37 -131.37 -131.37 0.37 1 0 "[ ]"
87 PSI 1 86 LEU N 1 86 LEU CA 1 86 LEU C 1 87 ARG N 114.00 154.00 132.67 132.67 132.67 . . 0 "[ ]"
88 PHI 1 86 LEU C 1 87 ARG N 1 87 ARG CA 1 87 ARG C -128.00 -100.00 -128.71 -128.71 -128.71 0.71 1 0 "[ ]"
89 PSI 1 87 ARG N 1 87 ARG CA 1 87 ARG C 1 88 ILE N 105.00 143.00 139.41 139.41 139.41 . . 0 "[ ]"
90 PHI 1 90 ASP C 1 91 GLN N 1 91 GLN CA 1 91 GLN C -131.00 -95.00 -130.07 -130.07 -130.07 . . 0 "[ ]"
91 PSI 1 91 GLN N 1 91 GLN CA 1 91 GLN C 1 92 GLU N 130.00 156.00 153.55 153.55 153.55 . . 0 "[ ]"
92 PHI 1 91 GLN C 1 92 GLU N 1 92 GLU CA 1 92 GLU C -148.00 -98.00 -114.17 -114.17 -114.17 . . 0 "[ ]"
93 PSI 1 92 GLU N 1 92 GLU CA 1 92 GLU C 1 93 PHE N 145.00 165.00 156.43 156.43 156.43 . . 0 "[ ]"
94 PSI 1 96 LEU N 1 96 LEU CA 1 96 LEU C 1 97 PRO N -41.00 -27.00 -46.29 -46.29 -46.29 5.29 1 1 [+]
95 PSI 1 97 PRO N 1 97 PRO CA 1 97 PRO C 1 98 ALA N -48.00 -24.00 -24.09 -24.09 -24.09 . . 0 "[ ]"
96 PHI 1 97 PRO C 1 98 ALA N 1 98 ALA CA 1 98 ALA C -72.00 -56.00 -67.49 -67.49 -67.49 . . 0 "[ ]"
97 PSI 1 98 ALA N 1 98 ALA CA 1 98 ALA C 1 99 LEU N -45.00 -31.00 -47.27 -47.27 -47.27 2.27 1 0 "[ ]"
98 PHI 1 98 ALA C 1 99 LEU N 1 99 LEU CA 1 99 LEU C -75.00 -61.00 -77.16 -77.16 -77.16 2.16 1 0 "[ ]"
99 PSI 1 99 LEU N 1 99 LEU CA 1 99 LEU C 1 100 LEU N -43.00 -29.00 -38.10 -38.10 -38.10 . . 0 "[ ]"
100 PHI 1 99 LEU C 1 100 LEU N 1 100 LEU CA 1 100 LEU C -71.00 -59.00 -65.39 -65.39 -65.39 . . 0 "[ ]"
101 PSI 1 100 LEU N 1 100 LEU CA 1 100 LEU C 1 101 GLU N -42.00 -24.00 -34.97 -34.97 -34.97 . . 0 "[ ]"
102 PHI 1 100 LEU C 1 101 GLU N 1 101 GLU CA 1 101 GLU C -81.00 -61.00 -78.14 -78.14 -78.14 . . 0 "[ ]"
103 PSI 1 101 GLU N 1 101 GLU CA 1 101 GLU C 1 102 PHE N -45.00 -23.00 -40.14 -40.14 -40.14 . . 0 "[ ]"
104 PHI 1 101 GLU C 1 102 PHE N 1 102 PHE CA 1 102 PHE C -74.00 -62.00 -70.54 -70.54 -70.54 . . 0 "[ ]"
105 PSI 1 102 PHE N 1 102 PHE CA 1 102 PHE C 1 103 TYR N -43.00 -9.00 -25.57 -25.57 -25.57 . . 0 "[ ]"
106 PHI 1 109 ASP C 1 110 THR N 1 110 THR CA 1 110 THR C -137.00 -107.00 -135.03 -135.03 -135.03 . . 0 "[ ]"
107 PSI 1 110 THR N 1 110 THR CA 1 110 THR C 1 111 THR N 112.00 164.00 29.05 29.05 29.05 82.95 1 1 [+]
108 PHI 1 113 LEU C 1 114 ILE N 1 114 ILE CA 1 114 ILE C -142.00 -98.00 -129.53 -129.53 -129.53 . . 0 "[ ]"
109 PSI 1 114 ILE N 1 114 ILE CA 1 114 ILE C 1 115 GLU N 98.00 176.00 179.61 179.61 179.61 3.61 1 0 "[ ]"
110 PSI 1 116 PRO N 1 116 PRO CA 1 116 PRO C 1 117 VAL N 104.00 150.00 151.45 151.45 151.45 1.45 1 0 "[ ]"
111 PHI 1 116 PRO C 1 117 VAL N 1 117 VAL CA 1 117 VAL C -113.00 -67.00 -65.69 -65.69 -65.69 1.31 1 0 "[ ]"
112 PSI 1 117 VAL N 1 117 VAL CA 1 117 VAL C 1 118 SER N 110.00 142.00 142.12 142.12 142.12 0.12 1 0 "[ ]"
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