NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517079 |
2hst   |
6763 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2hst
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 193
_TA_constraint_stats_list.Viol_count 1024
_TA_constraint_stats_list.Viol_total 193225.92
_TA_constraint_stats_list.Viol_max 32.23
_TA_constraint_stats_list.Viol_rms 4.21
_TA_constraint_stats_list.Viol_average_all_restraints 1.60
_TA_constraint_stats_list.Viol_average_violations_only 7.55
_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 . 1 3 ASP C 1 4 ASP N 1 4 ASP CA 1 4 ASP C -155.00 -85.00 -78.91 -82.02 -75.76 9.24 24 20 "[** *** *** ******* *- *+*]"
2 . 1 4 ASP C 1 5 SER N 1 5 SER CA 1 5 SER C -155.00 -85.00 -130.13 -132.38 -110.35 . . 0 "[ . 1 . 2 .]"
3 . 1 5 SER C 1 6 LYS N 1 6 LYS CA 1 6 LYS C -117.00 -87.00 -70.63 -69.24 -69.47 19.11 22 25 [*********-***********+***]
4 . 1 6 LYS C 1 7 PHE N 1 7 PHE CA 1 7 PHE C -140.00 -98.00 -124.79 -128.38 -120.30 . . 0 "[ . 1 . 2 .]"
5 . 1 8 GLY C 1 9 PHE N 1 9 PHE CA 1 9 PHE C -146.00 -108.00 -138.08 -143.30 -100.86 7.14 10 1 "[ . + . 2 .]"
6 . 1 9 PHE C 1 10 ILE N 1 10 ILE CA 1 10 ILE C -140.00 -108.00 -120.07 -122.52 -112.37 . . 0 "[ . 1 . 2 .]"
7 . 1 10 ILE C 1 11 VAL N 1 11 VAL CA 1 11 VAL C -124.00 -94.00 -100.38 -119.43 -95.39 . . 0 "[ . 1 . 2 .]"
8 . 1 11 VAL C 1 12 ILE N 1 12 ILE CA 1 12 ILE C -138.00 -108.00 -120.77 -119.17 -119.60 . . 0 "[ . 1 . 2 .]"
9 . 1 12 ILE C 1 13 ASP N 1 13 ASP CA 1 13 ASP C -141.00 -79.00 -142.05 -140.45 -140.81 7.91 8 2 "[ - . + 1 . 2 .]"
10 . 1 14 GLY C 1 15 SER N 1 15 SER CA 1 15 SER C -145.00 -75.00 -126.53 -150.18 -118.76 5.18 8 1 "[ . + 1 . 2 .]"
11 . 1 16 GLY C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -150.00 -120.00 -150.97 -150.82 -151.28 2.98 16 0 "[ . 1 . 2 .]"
12 . 1 17 ALA C 1 18 LEU N 1 18 LEU CA 1 18 LEU C -150.00 -120.00 -118.85 -118.40 -118.50 4.06 8 0 "[ . 1 . 2 .]"
13 . 1 18 LEU C 1 19 PHE N 1 19 PHE CA 1 19 PHE C -134.00 -104.00 -111.90 -114.12 -108.03 . . 0 "[ . 1 . 2 .]"
14 . 1 19 PHE C 1 20 GLY N 1 20 GLY CA 1 20 GLY C -166.00 -132.00 -113.99 -114.21 -114.24 20.10 22 25 [*************-*******+***]
15 . 1 20 GLY C 1 21 THR N 1 21 THR CA 1 21 THR C -146.00 -116.00 -138.78 -141.07 -141.55 . . 0 "[ . 1 . 2 .]"
16 . 1 21 THR C 1 22 LEU N 1 22 LEU CA 1 22 LEU C -160.00 -130.00 -123.16 -123.18 -123.18 9.93 15 25 [**************+********-*]
17 . 1 22 LEU C 1 23 GLN N 1 23 GLN CA 1 23 GLN C -142.00 -108.00 -131.25 -156.29 -127.50 14.29 16 1 "[ . 1 .+ 2 .]"
18 . 1 26 THR C 1 27 ARG N 1 27 ARG CA 1 27 ARG C -131.00 -89.00 -125.20 -114.98 -123.11 1.07 20 0 "[ . 1 . 2 .]"
19 . 1 27 ARG C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -161.00 -107.00 -135.25 -135.91 -136.20 . . 0 "[ . 1 . 2 .]"
20 . 1 28 GLU C 1 29 VAL N 1 29 VAL CA 1 29 VAL C -105.00 -73.00 -107.31 -112.18 -113.10 8.59 1 17 "[+* *.****** **** 2* *-*]"
21 . 1 30 LEU C 1 31 HIS N 1 31 HIS CA 1 31 HIS C -161.00 -131.00 -153.78 -158.37 -144.94 . . 0 "[ . 1 . 2 .]"
22 . 1 31 HIS C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -150.00 -112.00 -124.65 -143.78 -106.30 5.70 14 2 "[ . 1 +- 2 .]"
23 . 1 32 LYS C 1 33 PHE N 1 33 PHE CA 1 33 PHE C -166.00 -124.00 -160.62 -164.77 -158.03 . . 0 "[ . 1 . 2 .]"
24 . 1 33 PHE C 1 34 THR N 1 34 THR CA 1 34 THR C -135.00 -87.00 -127.79 -129.36 -125.47 . . 0 "[ . 1 . 2 .]"
25 . 1 34 THR C 1 35 VAL N 1 35 VAL CA 1 35 VAL C -160.00 -124.00 -123.40 -123.89 -124.10 2.95 20 0 "[ . 1 . 2 .]"
26 . 1 35 VAL C 1 36 ASP N 1 36 ASP CA 1 36 ASP C -126.00 -80.00 -83.02 -84.79 -73.17 6.83 10 1 "[ . + . 2 .]"
27 . 1 45 GLY C 1 46 GLN N 1 46 GLN CA 1 46 GLN C -150.00 -90.00 -89.89 -143.59 -72.97 17.03 20 17 "[** *- * ******. **+ ***]"
28 . 1 47 SER C 1 48 ALA N 1 48 ALA CA 1 48 ALA C -82.00 -52.00 -64.10 -65.31 -61.59 . . 0 "[ . 1 . 2 .]"
29 . 1 48 ALA C 1 49 LEU N 1 49 LEU CA 1 49 LEU C -79.00 -49.00 -64.23 -65.98 -63.44 . . 0 "[ . 1 . 2 .]"
30 . 1 49 LEU C 1 50 ARG N 1 50 ARG CA 1 50 ARG C -82.00 -52.00 -67.50 -64.94 -67.08 . . 0 "[ . 1 . 2 .]"
31 . 1 50 ARG C 1 51 PHE N 1 51 PHE CA 1 51 PHE C -78.00 -48.00 -59.39 -59.84 -60.14 . . 0 "[ . 1 . 2 .]"
32 . 1 51 PHE C 1 52 ALA N 1 52 ALA CA 1 52 ALA C -79.00 -49.00 -62.79 -64.01 -61.55 . . 0 "[ . 1 . 2 .]"
33 . 1 52 ALA C 1 53 ARG N 1 53 ARG CA 1 53 ARG C -79.00 -49.00 -65.55 -71.18 -62.47 . . 0 "[ . 1 . 2 .]"
34 . 1 53 ARG C 1 54 LEU N 1 54 LEU CA 1 54 LEU C -76.00 -46.00 -63.04 -63.69 -62.19 . . 0 "[ . 1 . 2 .]"
35 . 1 54 LEU C 1 55 ARG N 1 55 ARG CA 1 55 ARG C -78.00 -48.00 -59.95 -61.77 -42.89 5.11 14 1 "[ . 1 +. 2 .]"
36 . 1 55 ARG C 1 56 MET N 1 56 MET CA 1 56 MET C -113.00 -53.00 -35.11 -61.98 -26.91 26.09 16 24 "[************- *+*********]"
37 . 1 56 MET C 1 57 GLU N 1 57 GLU CA 1 57 GLU C -71.00 -41.00 -66.80 -65.61 -65.97 . . 0 "[ . 1 . 2 .]"
38 . 1 57 GLU C 1 58 LYS N 1 58 LYS CA 1 58 LYS C -79.00 -49.00 -65.82 -66.58 -66.88 0.31 10 0 "[ . 1 . 2 .]"
39 . 1 58 LYS C 1 59 ARG N 1 59 ARG CA 1 59 ARG C -81.00 -51.00 -60.62 -60.39 -60.50 . . 0 "[ . 1 . 2 .]"
40 . 1 59 ARG C 1 60 HIS N 1 60 HIS CA 1 60 HIS C -78.00 -48.00 -58.41 -58.31 -58.45 . . 0 "[ . 1 . 2 .]"
41 . 1 60 HIS C 1 61 ASN N 1 61 ASN CA 1 61 ASN C -81.00 -51.00 -63.25 -63.40 -63.47 . . 0 "[ . 1 . 2 .]"
42 . 1 61 ASN C 1 62 TYR N 1 62 TYR CA 1 62 TYR C -83.00 -53.00 -59.86 -60.33 -59.26 . . 0 "[ . 1 . 2 .]"
43 . 1 62 TYR C 1 63 VAL N 1 63 VAL CA 1 63 VAL C -76.00 -46.00 -61.58 -62.09 -60.79 . . 0 "[ . 1 . 2 .]"
44 . 1 63 VAL C 1 64 ARG N 1 64 ARG CA 1 64 ARG C -75.00 -45.00 -60.88 -61.53 -60.24 . . 0 "[ . 1 . 2 .]"
45 . 1 64 ARG C 1 65 LYS N 1 65 LYS CA 1 65 LYS C -81.00 -51.00 -59.39 -59.96 -60.08 . . 0 "[ . 1 . 2 .]"
46 . 1 65 LYS C 1 66 VAL N 1 66 VAL CA 1 66 VAL C -83.00 -53.00 -63.17 -63.83 -62.63 . . 0 "[ . 1 . 2 .]"
47 . 1 66 VAL C 1 67 ALA N 1 67 ALA CA 1 67 ALA C -77.00 -47.00 -63.17 -63.15 -63.32 . . 0 "[ . 1 . 2 .]"
48 . 1 67 ALA C 1 68 GLU N 1 68 GLU CA 1 68 GLU C -82.00 -52.00 -65.17 -65.32 -65.37 . . 0 "[ . 1 . 2 .]"
49 . 1 68 GLU C 1 69 THR N 1 69 THR CA 1 69 THR C -84.00 -54.00 -64.43 -64.00 -64.07 . . 0 "[ . 1 . 2 .]"
50 . 1 69 THR C 1 70 ALA N 1 70 ALA CA 1 70 ALA C -78.00 -48.00 -61.63 -62.30 -60.30 . . 0 "[ . 1 . 2 .]"
51 . 1 70 ALA C 1 71 VAL N 1 71 VAL CA 1 71 VAL C -79.00 -49.00 -62.37 -62.56 -62.60 . . 0 "[ . 1 . 2 .]"
52 . 1 71 VAL C 1 72 GLN N 1 72 GLN CA 1 72 GLN C -74.00 -44.00 -64.65 -64.86 -65.01 . . 0 "[ . 1 . 2 .]"
53 . 1 74 PHE C 1 75 ILE N 1 75 ILE CA 1 75 ILE C -132.00 -72.00 -126.98 -131.18 -77.47 . . 0 "[ . 1 . 2 .]"
54 . 1 75 ILE C 1 76 SER N 1 76 SER CA 1 76 SER C -146.00 -78.00 -140.03 -140.85 -141.06 . . 0 "[ . 1 . 2 .]"
55 . 1 78 ASP C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -130.00 -84.00 -82.72 -82.04 -82.15 2.74 4 0 "[ . 1 . 2 .]"
56 . 1 79 LYS C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -107.00 -77.00 -125.16 -126.07 -123.31 19.07 10 25 [*********+***-***********]
57 . 1 84 GLY C 1 85 LEU N 1 85 LEU CA 1 85 LEU C -147.00 -117.00 -128.87 -142.23 -121.18 . . 0 "[ . 1 . 2 .]"
58 . 1 85 LEU C 1 86 VAL N 1 86 VAL CA 1 86 VAL C -131.00 -95.00 -120.95 -123.54 -117.59 . . 0 "[ . 1 . 2 .]"
59 . 1 86 VAL C 1 87 LEU N 1 87 LEU CA 1 87 LEU C -134.00 -104.00 -108.39 -107.21 -107.78 . . 0 "[ . 1 . 2 .]"
60 . 1 87 LEU C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -137.00 -107.00 -131.71 -135.25 -127.25 . . 0 "[ . 1 . 2 .]"
61 . 1 88 ALA C 1 89 GLY N 1 89 GLY CA 1 89 GLY C -164.00 -104.00 -166.71 -165.20 -165.61 4.81 9 0 "[ . 1 . 2 .]"
62 . 1 89 GLY C 1 90 SER N 1 90 SER CA 1 90 SER C -111.00 -61.00 -77.06 -75.86 -76.24 . . 0 "[ . 1 . 2 .]"
63 . 1 92 ASP C 1 93 PHE N 1 93 PHE CA 1 93 PHE C -90.00 -56.00 -60.35 -59.88 -60.00 . . 0 "[ . 1 . 2 .]"
64 . 1 93 PHE C 1 94 LYS N 1 94 LYS CA 1 94 LYS C -77.00 -47.00 -53.78 -54.66 -54.85 4.62 14 0 "[ . 1 . 2 .]"
65 . 1 94 LYS C 1 95 THR N 1 95 THR CA 1 95 THR C -81.00 -51.00 -56.83 -60.75 -48.99 2.01 18 0 "[ . 1 . 2 .]"
66 . 1 95 THR C 1 96 GLU N 1 96 GLU CA 1 96 GLU C -77.00 -47.00 -68.62 -67.87 -68.13 4.82 3 0 "[ . 1 . 2 .]"
67 . 1 96 GLU C 1 97 LEU N 1 97 LEU CA 1 97 LEU C -90.00 -30.00 -61.57 -61.34 -61.39 . . 0 "[ . 1 . 2 .]"
68 . 1 97 LEU C 1 98 SER N 1 98 SER CA 1 98 SER C -90.00 -30.00 -38.54 -37.79 -38.42 . . 0 "[ . 1 . 2 .]"
69 . 1 100 SER C 1 101 ASP N 1 101 ASP CA 1 101 ASP C -80.00 -50.00 -62.32 -63.69 -63.91 . . 0 "[ . 1 . 2 .]"
70 . 1 101 ASP C 1 102 MET N 1 102 MET CA 1 102 MET C -88.00 -56.00 -83.31 -87.78 -90.07 6.21 4 4 "[ +. - 1 *. 2 * .]"
71 . 1 104 ASP C 1 105 GLN N 1 105 GLN CA 1 105 GLN C -72.00 -42.00 -65.13 -66.34 -63.90 . . 0 "[ . 1 . 2 .]"
72 . 1 105 GLN C 1 106 ARG N 1 106 ARG CA 1 106 ARG C -80.00 -50.00 -65.68 -64.93 -65.05 . . 0 "[ . 1 . 2 .]"
73 . 1 106 ARG C 1 107 LEU N 1 107 LEU CA 1 107 LEU C -80.00 -50.00 -71.06 -63.59 -68.13 7.77 14 5 "[ * . * -+. 2* .]"
74 . 1 107 LEU C 1 108 GLN N 1 108 GLN CA 1 108 GLN C -81.00 -51.00 -57.35 -48.33 -56.12 7.12 17 5 "[ * *. *1 . + - .]"
75 . 1 108 GLN C 1 109 SER N 1 109 SER CA 1 109 SER C -78.00 -48.00 -77.56 -79.22 -67.43 1.22 4 0 "[ . 1 . 2 .]"
76 . 1 110 LYS C 1 111 VAL N 1 111 VAL CA 1 111 VAL C -117.00 -55.00 -75.71 -75.58 -76.09 . . 0 "[ . 1 . 2 .]"
77 . 1 111 VAL C 1 112 LEU N 1 112 LEU CA 1 112 LEU C -90.00 -30.00 -98.54 -99.00 -99.56 12.21 15 22 "[*********1*- *+*** ******]"
78 . 1 112 LEU C 1 113 LYS N 1 113 LYS CA 1 113 LYS C -164.00 -134.00 -152.05 -155.86 -148.98 . . 0 "[ . 1 . 2 .]"
79 . 1 113 LYS C 1 114 LEU N 1 114 LEU CA 1 114 LEU C -128.00 -92.00 -128.38 -131.09 -124.23 3.09 14 0 "[ . 1 . 2 .]"
80 . 1 114 LEU C 1 115 VAL N 1 115 VAL CA 1 115 VAL C -141.00 -107.00 -137.12 -137.25 -137.28 . . 0 "[ . 1 . 2 .]"
81 . 1 115 VAL C 1 116 ASP N 1 116 ASP CA 1 116 ASP C -119.00 -83.00 -80.76 -83.31 -79.20 3.80 8 0 "[ . 1 . 2 .]"
82 . 1 116 ASP C 1 117 ILE N 1 117 ILE CA 1 117 ILE C -148.00 -98.00 -126.77 -125.79 -126.34 . . 0 "[ . 1 . 2 .]"
83 . 1 118 SER C 1 119 TYR N 1 119 TYR CA 1 119 TYR C -150.00 -90.00 -156.75 -156.18 -156.43 8.87 23 25 [*********************-+**]
84 . 1 121 GLY C 1 122 GLU N 1 122 GLU CA 1 122 GLU C -90.00 -30.00 -36.24 -65.25 -21.84 8.16 7 15 "[***-* +**1* * *2****.]"
85 . 1 122 GLU C 1 123 ASN N 1 123 ASN CA 1 123 ASN C -84.00 -54.00 -65.42 -98.80 -63.47 14.80 23 1 "[ . 1 . 2 + .]"
86 . 1 123 ASN C 1 124 GLY N 1 124 GLY CA 1 124 GLY C -83.00 -53.00 -65.45 -65.63 -65.75 . . 0 "[ . 1 . 2 .]"
87 . 1 124 GLY C 1 125 PHE N 1 125 PHE CA 1 125 PHE C -95.00 -57.00 -60.96 -61.36 -60.00 . . 0 "[ . 1 . 2 .]"
88 . 1 125 PHE C 1 126 ASN N 1 126 ASN CA 1 126 ASN C -78.00 -48.00 -64.43 -65.37 -63.78 . . 0 "[ . 1 . 2 .]"
89 . 1 126 ASN C 1 127 GLN N 1 127 GLN CA 1 127 GLN C -79.00 -49.00 -65.26 -66.79 -63.82 . . 0 "[ . 1 . 2 .]"
90 . 1 127 GLN C 1 128 ALA N 1 128 ALA CA 1 128 ALA C -80.00 -50.00 -63.25 -63.18 -63.27 . . 0 "[ . 1 . 2 .]"
91 . 1 128 ALA C 1 129 ILE N 1 129 ILE CA 1 129 ILE C -79.00 -49.00 -65.13 -65.98 -63.55 . . 0 "[ . 1 . 2 .]"
92 . 1 129 ILE C 1 130 GLU N 1 130 GLU CA 1 130 GLU C -79.00 -49.00 -61.36 -60.45 -61.01 . . 0 "[ . 1 . 2 .]"
93 . 1 130 GLU C 1 131 LEU N 1 131 LEU CA 1 131 LEU C -85.00 -55.00 -62.18 -61.74 -61.88 . . 0 "[ . 1 . 2 .]"
94 . 1 132 SER C 1 133 THR N 1 133 THR CA 1 133 THR C -90.00 -30.00 -100.21 -120.46 -59.43 30.46 21 20 "[******* -** *** ****+ **.]"
95 . 1 133 THR C 1 134 GLU N 1 134 GLU CA 1 134 GLU C -80.00 -50.00 -73.80 -85.38 -61.83 5.38 15 2 "[ - . 1 + 2 .]"
96 . 1 134 GLU C 1 135 VAL N 1 135 VAL CA 1 135 VAL C -82.00 -52.00 -84.37 -90.78 -91.06 12.38 17 16 "[****.** *- ** +*** **.]"
97 . 1 4 ASP N 1 4 ASP CA 1 4 ASP C 1 5 SER N 85.00 155.00 155.12 152.74 151.79 7.03 19 2 "[ -. 1 . +2 .]"
98 . 1 5 SER N 1 5 SER CA 1 5 SER C 1 6 LYS N 85.00 155.00 151.86 137.24 154.30 . . 0 "[ . 1 . 2 .]"
99 . 1 6 LYS N 1 6 LYS CA 1 6 LYS C 1 7 PHE N 115.00 145.00 137.06 133.80 141.54 . . 0 "[ . 1 . 2 .]"
100 . 1 7 PHE N 1 7 PHE CA 1 7 PHE C 1 8 GLY N 129.00 173.00 132.39 132.47 132.27 . . 0 "[ . 1 . 2 .]"
101 . 1 9 PHE N 1 9 PHE CA 1 9 PHE C 1 10 ILE N 128.00 166.00 127.40 127.11 126.82 3.22 10 0 "[ . 1 . 2 .]"
102 . 1 10 ILE N 1 10 ILE CA 1 10 ILE C 1 11 VAL N 112.00 142.00 113.17 112.46 112.10 4.11 5 0 "[ . 1 . 2 .]"
103 . 1 11 VAL N 1 11 VAL CA 1 11 VAL C 1 12 ILE N 113.00 143.00 117.12 116.27 116.06 . . 0 "[ . 1 . 2 .]"
104 . 1 12 ILE N 1 12 ILE CA 1 12 ILE C 1 13 ASP N 125.00 155.00 128.85 127.61 127.53 . . 0 "[ . 1 . 2 .]"
105 . 1 13 ASP N 1 13 ASP CA 1 13 ASP C 1 14 GLY N 141.00 171.00 156.15 154.00 153.55 . . 0 "[ . 1 . 2 .]"
106 . 1 17 ALA N 1 17 ALA CA 1 17 ALA C 1 18 LEU N 131.00 161.00 149.12 145.27 151.97 . . 0 "[ . 1 . 2 .]"
107 . 1 18 LEU N 1 18 LEU CA 1 18 LEU C 1 19 PHE N 118.00 148.00 124.77 118.84 128.31 . . 0 "[ . 1 . 2 .]"
108 . 1 19 PHE N 1 19 PHE CA 1 19 PHE C 1 20 GLY N 127.00 157.00 114.60 113.29 113.14 14.59 10 25 [*******-*+***************]
109 . 1 20 GLY N 1 20 GLY CA 1 20 GLY C 1 21 THR N 133.00 171.00 -179.34 -178.17 -178.29 11.86 5 25 [****+********-***********]
110 . 1 21 THR N 1 21 THR CA 1 21 THR C 1 22 LEU N 135.00 165.00 153.68 146.18 156.18 . . 0 "[ . 1 . 2 .]"
111 . 1 22 LEU N 1 22 LEU CA 1 22 LEU C 1 23 GLN N 120.00 150.00 123.16 119.38 127.86 0.62 19 0 "[ . 1 . 2 .]"
112 . 1 23 GLN N 1 23 GLN CA 1 23 GLN C 1 24 GLY N 108.00 138.00 120.57 120.81 120.40 26.78 16 1 "[ . 1 .+ 2 .]"
113 . 1 27 ARG N 1 27 ARG CA 1 27 ARG C 1 28 GLU N 117.00 147.00 147.05 140.91 152.63 5.63 5 3 "[ + 1 - . 2* .]"
114 . 1 28 GLU N 1 28 GLU CA 1 28 GLU C 1 29 VAL N 123.00 165.00 157.30 158.97 157.44 . . 0 "[ . 1 . 2 .]"
115 . 1 29 VAL N 1 29 VAL CA 1 29 VAL C 1 30 LEU N 113.00 143.00 127.58 97.41 133.96 15.59 22 1 "[ . 1 . 2 + .]"
116 . 1 31 HIS N 1 31 HIS CA 1 31 HIS C 1 32 LYS N 126.00 156.00 142.35 158.92 158.65 5.26 9 1 "[ . +1 . 2 .]"
117 . 1 32 LYS N 1 32 LYS CA 1 32 LYS C 1 33 PHE N 131.00 167.00 142.66 151.20 149.59 . . 0 "[ . 1 . 2 .]"
118 . 1 33 PHE N 1 33 PHE CA 1 33 PHE C 1 34 THR N 136.00 172.00 165.57 167.82 166.88 . . 0 "[ . 1 . 2 .]"
119 . 1 34 THR N 1 34 THR CA 1 34 THR C 1 35 VAL N 141.00 171.00 128.81 128.65 128.51 13.79 22 25 [******-**************+***]
120 . 1 35 VAL N 1 35 VAL CA 1 35 VAL C 1 36 ASP N 132.00 162.00 130.02 130.58 130.39 3.46 3 0 "[ . 1 . 2 .]"
121 . 1 36 ASP N 1 36 ASP CA 1 36 ASP C 1 37 LEU N 113.00 143.00 119.11 114.80 142.69 . . 0 "[ . 1 . 2 .]"
122 . 1 37 LEU N 1 37 LEU CA 1 37 LEU C 1 38 PRO N 60.00 180.00 -161.42 -161.40 -161.54 20.92 22 25 [************-********+***]
123 . 1 38 PRO N 1 38 PRO CA 1 38 PRO C 1 39 LYS N 60.00 180.00 161.07 150.66 169.34 . . 0 "[ . 1 . 2 .]"
124 . 1 48 ALA N 1 48 ALA CA 1 48 ALA C 1 49 LEU N -52.00 -22.00 -41.25 -41.86 -48.23 . . 0 "[ . 1 . 2 .]"
125 . 1 49 LEU N 1 49 LEU CA 1 49 LEU C 1 50 ARG N -54.00 -24.00 -42.51 -42.54 -42.66 . . 0 "[ . 1 . 2 .]"
126 . 1 50 ARG N 1 50 ARG CA 1 50 ARG C 1 51 PHE N -49.00 -19.00 -26.51 -38.83 -15.53 3.47 16 0 "[ . 1 . 2 .]"
127 . 1 51 PHE N 1 51 PHE CA 1 51 PHE C 1 52 ALA N -58.00 -28.00 -48.41 -52.77 -46.42 . . 0 "[ . 1 . 2 .]"
128 . 1 52 ALA N 1 52 ALA CA 1 52 ALA C 1 53 ARG N -56.00 -26.00 -39.25 -41.29 -37.33 . . 0 "[ . 1 . 2 .]"
129 . 1 53 ARG N 1 53 ARG CA 1 53 ARG C 1 54 LEU N -58.00 -28.00 -39.89 -41.92 -37.38 . . 0 "[ . 1 . 2 .]"
130 . 1 54 LEU N 1 54 LEU CA 1 54 LEU C 1 55 ARG N -55.00 -25.00 -40.43 -42.17 -33.60 . . 0 "[ . 1 . 2 .]"
131 . 1 55 ARG N 1 55 ARG CA 1 55 ARG C 1 56 MET N -55.00 -25.00 -40.43 -42.92 -15.55 9.45 14 1 "[ . 1 +. 2 .]"
132 . 1 56 MET N 1 56 MET CA 1 56 MET C 1 57 GLU N -48.00 2.00 -36.33 -42.60 -26.59 . . 0 "[ . 1 . 2 .]"
133 . 1 57 GLU N 1 57 GLU CA 1 57 GLU C 1 58 LYS N -54.00 -24.00 -38.51 -39.61 -39.69 . . 0 "[ . 1 . 2 .]"
134 . 1 58 LYS N 1 58 LYS CA 1 58 LYS C 1 59 ARG N -53.00 -23.00 -8.10 -12.32 -15.25 21.88 19 25 [-*****************+******]
135 . 1 59 ARG N 1 59 ARG CA 1 59 ARG C 1 60 HIS N -55.00 -25.00 -39.03 -37.36 -37.42 . . 0 "[ . 1 . 2 .]"
136 . 1 60 HIS N 1 60 HIS CA 1 60 HIS C 1 61 ASN N -57.00 -27.00 -43.09 -44.61 -45.23 . . 0 "[ . 1 . 2 .]"
137 . 1 61 ASN N 1 61 ASN CA 1 61 ASN C 1 62 TYR N -51.00 -21.00 -40.51 -40.83 -40.92 . . 0 "[ . 1 . 2 .]"
138 . 1 62 TYR N 1 62 TYR CA 1 62 TYR C 1 63 VAL N -55.00 -25.00 -47.04 -47.99 -46.51 . . 0 "[ . 1 . 2 .]"
139 . 1 63 VAL N 1 63 VAL CA 1 63 VAL C 1 64 ARG N -57.00 -27.00 -43.73 -44.24 -43.27 . . 0 "[ . 1 . 2 .]"
140 . 1 64 ARG N 1 64 ARG CA 1 64 ARG C 1 65 LYS N -58.00 -28.00 -43.00 -42.95 -43.08 . . 0 "[ . 1 . 2 .]"
141 . 1 65 LYS N 1 65 LYS CA 1 65 LYS C 1 66 VAL N -55.00 -25.00 -42.79 -44.37 -41.88 . . 0 "[ . 1 . 2 .]"
142 . 1 66 VAL N 1 66 VAL CA 1 66 VAL C 1 67 ALA N -58.00 -28.00 -42.85 -43.08 -43.20 . . 0 "[ . 1 . 2 .]"
143 . 1 67 ALA N 1 67 ALA CA 1 67 ALA C 1 68 GLU N -54.00 -24.00 -37.10 -37.13 -37.21 . . 0 "[ . 1 . 2 .]"
144 . 1 68 GLU N 1 68 GLU CA 1 68 GLU C 1 69 THR N -55.00 -25.00 -37.72 -38.75 -36.57 . . 0 "[ . 1 . 2 .]"
145 . 1 69 THR N 1 69 THR CA 1 69 THR C 1 70 ALA N -56.00 -26.00 -39.59 -43.14 -35.37 . . 0 "[ . 1 . 2 .]"
146 . 1 70 ALA N 1 70 ALA CA 1 70 ALA C 1 71 VAL N -53.00 -23.00 -41.27 -44.95 -39.94 . . 0 "[ . 1 . 2 .]"
147 . 1 71 VAL N 1 71 VAL CA 1 71 VAL C 1 72 GLN N -58.00 -28.00 -43.35 -43.01 -43.19 . . 0 "[ . 1 . 2 .]"
148 . 1 72 GLN N 1 72 GLN CA 1 72 GLN C 1 73 LEU N -58.00 -28.00 -40.62 -41.74 -39.60 . . 0 "[ . 1 . 2 .]"
149 . 1 75 ILE N 1 75 ILE CA 1 75 ILE C 1 76 SER N 118.00 150.00 139.83 142.05 141.65 . . 0 "[ . 1 . 2 .]"
150 . 1 76 SER N 1 76 SER CA 1 76 SER C 1 77 GLY N 105.00 153.00 141.10 139.10 144.74 . . 0 "[ . 1 . 2 .]"
151 . 1 79 LYS N 1 79 LYS CA 1 79 LYS C 1 80 VAL N 120.00 152.00 156.67 156.91 156.67 5.85 9 11 "[ * ** +** .** **- .]"
152 . 1 80 VAL N 1 80 VAL CA 1 80 VAL C 1 81 ASN N 113.00 143.00 130.53 130.44 130.35 . . 0 "[ . 1 . 2 .]"
153 . 1 85 LEU N 1 85 LEU CA 1 85 LEU C 1 86 VAL N 131.00 163.00 141.64 143.58 143.02 . . 0 "[ . 1 . 2 .]"
154 . 1 86 VAL N 1 86 VAL CA 1 86 VAL C 1 87 LEU N 111.00 149.00 128.01 128.75 128.72 . . 0 "[ . 1 . 2 .]"
155 . 1 87 LEU N 1 87 LEU CA 1 87 LEU C 1 88 ALA N 113.00 143.00 129.60 129.56 129.39 . . 0 "[ . 1 . 2 .]"
156 . 1 88 ALA N 1 88 ALA CA 1 88 ALA C 1 89 GLY N 122.00 152.00 135.84 136.57 136.20 . . 0 "[ . 1 . 2 .]"
157 . 1 89 GLY N 1 89 GLY CA 1 89 GLY C 1 90 SER N 130.00 166.00 166.54 163.71 167.76 1.76 8 0 "[ . 1 . 2 .]"
158 . 1 90 SER N 1 90 SER CA 1 90 SER C 1 91 ALA N 148.00 178.00 161.28 157.07 167.64 . . 0 "[ . 1 . 2 .]"
159 . 1 93 PHE N 1 93 PHE CA 1 93 PHE C 1 94 LYS N -59.00 -15.00 -43.57 -43.61 -43.70 . . 0 "[ . 1 . 2 .]"
160 . 1 94 LYS N 1 94 LYS CA 1 94 LYS C 1 95 THR N -59.00 -29.00 -47.10 -46.18 -46.43 0.57 14 0 "[ . 1 . 2 .]"
161 . 1 95 THR N 1 95 THR CA 1 95 THR C 1 96 GLU N -57.00 -27.00 -44.75 -48.39 -39.44 . . 0 "[ . 1 . 2 .]"
162 . 1 96 GLU N 1 96 GLU CA 1 96 GLU C 1 97 LEU N -52.00 -22.00 -31.70 -32.94 -33.32 7.65 6 2 "[ - .+ 1 . 2 .]"
163 . 1 97 LEU N 1 97 LEU CA 1 97 LEU C 1 98 SER N -100.00 -20.00 -41.72 -42.38 -41.05 . . 0 "[ . 1 . 2 .]"
164 . 1 97 LEU N 1 97 LEU CA 1 97 LEU C 1 98 SER N -100.00 -20.00 -41.72 -42.38 -41.05 . . 0 "[ . 1 . 2 .]"
165 . 1 98 SER N 1 98 SER CA 1 98 SER C 1 99 GLN N -100.00 -20.00 -96.70 -99.66 -94.02 . . 0 "[ . 1 . 2 .]"
166 . 1 99 GLN N 1 99 GLN CA 1 99 GLN C 1 100 SER N 25.00 95.00 98.21 98.03 97.11 10.82 19 6 "[ . * - * * +2 *.]"
167 . 1 101 ASP N 1 101 ASP CA 1 101 ASP C 1 102 MET N -54.00 -24.00 -42.35 -36.72 -37.13 . . 0 "[ . 1 . 2 .]"
168 . 1 102 MET N 1 102 MET CA 1 102 MET C 1 103 PHE N -43.00 -13.00 -47.95 -50.96 -51.17 11.13 16 11 "[** *.- * ** * .+ 2 * *]"
169 . 1 105 GLN N 1 105 GLN CA 1 105 GLN C 1 106 ARG N -57.00 -27.00 -40.75 -40.94 -41.09 . . 0 "[ . 1 . 2 .]"
170 . 1 106 ARG N 1 106 ARG CA 1 106 ARG C 1 107 LEU N -55.00 -25.00 -42.07 -44.04 -39.75 . . 0 "[ . 1 . 2 .]"
171 . 1 107 LEU N 1 107 LEU CA 1 107 LEU C 1 108 GLN N -53.00 -21.00 -35.58 -45.70 -12.01 8.99 14 1 "[ . 1 +. 2 .]"
172 . 1 108 GLN N 1 108 GLN CA 1 108 GLN C 1 109 SER N -51.00 -21.00 -29.87 -27.57 -31.20 . . 0 "[ . 1 . 2 .]"
173 . 1 109 SER N 1 109 SER CA 1 109 SER C 1 110 LYS N -42.00 -12.00 -6.48 -14.86 -4.69 7.31 14 22 "[*** .*** **-*+***********]"
174 . 1 111 VAL N 1 111 VAL CA 1 111 VAL C 1 112 LEU N 116.00 146.00 107.85 105.59 113.27 10.41 22 22 "[******-*******.****2*+ **]"
175 . 1 112 LEU N 1 112 LEU CA 1 112 LEU C 1 113 LYS N -90.00 -30.00 -55.02 -54.14 -54.48 . . 0 "[ . 1 . 2 .]"
176 . 1 113 LYS N 1 113 LYS CA 1 113 LYS C 1 114 LEU N 130.00 160.00 155.30 155.31 154.72 . . 0 "[ . 1 . 2 .]"
177 . 1 114 LEU N 1 114 LEU CA 1 114 LEU C 1 115 VAL N 122.00 152.00 127.97 123.39 131.50 . . 0 "[ . 1 . 2 .]"
178 . 1 115 VAL N 1 115 VAL CA 1 115 VAL C 1 116 ASP N 122.00 154.00 156.45 155.21 158.55 4.55 11 0 "[ . 1 . 2 .]"
179 . 1 116 ASP N 1 116 ASP CA 1 116 ASP C 1 117 ILE N 109.00 169.00 179.21 177.81 -175.34 15.66 14 25 [*************+********-**]
180 . 1 117 ILE N 1 117 ILE CA 1 117 ILE C 1 118 SER N 140.00 170.00 143.69 139.64 147.82 0.36 14 0 "[ . 1 . 2 .]"
181 . 1 122 GLU N 1 122 GLU CA 1 122 GLU C 1 123 ASN N -90.00 -30.00 -60.67 -72.15 -23.32 6.68 23 1 "[ . 1 . 2 + .]"
182 . 1 123 ASN N 1 123 ASN CA 1 123 ASN C 1 124 GLY N -48.00 -18.00 -41.54 -41.17 -41.21 0.34 23 0 "[ . 1 . 2 .]"
183 . 1 124 GLY N 1 124 GLY CA 1 124 GLY C 1 125 PHE N -47.00 -17.00 -40.32 -41.34 -35.39 . . 0 "[ . 1 . 2 .]"
184 . 1 125 PHE N 1 125 PHE CA 1 125 PHE C 1 126 ASN N -52.00 2.00 -46.92 -47.80 -45.98 . . 0 "[ . 1 . 2 .]"
185 . 1 126 ASN N 1 126 ASN CA 1 126 ASN C 1 127 GLN N -54.00 -24.00 -41.17 -40.74 -40.87 . . 0 "[ . 1 . 2 .]"
186 . 1 127 GLN N 1 127 GLN CA 1 127 GLN C 1 128 ALA N -59.00 -29.00 -40.31 -41.89 -38.30 . . 0 "[ . 1 . 2 .]"
187 . 1 128 ALA N 1 128 ALA CA 1 128 ALA C 1 129 ILE N -56.00 -26.00 -38.28 -39.40 -36.13 . . 0 "[ . 1 . 2 .]"
188 . 1 129 ILE N 1 129 ILE CA 1 129 ILE C 1 130 GLU N -60.00 -30.00 -44.53 -44.32 -44.45 . . 0 "[ . 1 . 2 .]"
189 . 1 130 GLU N 1 130 GLU CA 1 130 GLU C 1 131 LEU N -51.00 -21.00 -48.19 -46.77 -46.95 0.40 6 0 "[ . 1 . 2 .]"
190 . 1 131 LEU N 1 131 LEU CA 1 131 LEU C 1 132 SER N -37.00 -7.00 -41.92 -42.49 -41.36 5.49 16 10 "[ ** -* *** .+ ** .]"
191 . 1 133 THR N 1 133 THR CA 1 133 THR C 1 134 GLU N -60.00 -30.00 -37.08 -36.52 -37.09 2.98 5 0 "[ . 1 . 2 .]"
192 . 1 134 GLU N 1 134 GLU CA 1 134 GLU C 1 135 VAL N -52.00 -22.00 -26.05 -13.80 -14.04 10.03 15 11 "[****. * 1* + - * **.]"
193 . 1 135 VAL N 1 135 VAL CA 1 135 VAL C 1 136 LEU N -56.00 -26.00 -11.94 -46.04 6.23 32.23 19 20 "[******-* ** *** **+* ***]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 19
_TA_constraint_stats_list.Viol_count 168
_TA_constraint_stats_list.Viol_total 31207.64
_TA_constraint_stats_list.Viol_max 29.43
_TA_constraint_stats_list.Viol_rms 5.20
_TA_constraint_stats_list.Viol_average_all_restraints 2.63
_TA_constraint_stats_list.Viol_average_violations_only 7.43
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
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 . 1 6 LYS N 1 6 LYS CA 1 6 LYS CB 1 6 LYS CG 150.00 -150.00 -165.84 -150.80 -162.04 10.33 20 9 "[ .* 1** ** -+ ** .]"
2 . 1 9 PHE N 1 9 PHE CA 1 9 PHE CB 1 9 PHE CG 150.00 -150.00 -134.32 -137.60 -128.56 21.44 10 25 [********-+***************]
3 . 1 10 ILE N 1 10 ILE CA 1 10 ILE CB 1 10 ILE CG1 -90.00 -30.00 -65.63 -61.21 -62.07 . . 0 "[ . 1 . 2 .]"
4 . 1 11 VAL N 1 11 VAL CA 1 11 VAL CB 1 11 VAL CG1 150.00 -150.00 -169.44 -167.14 -168.09 . . 0 "[ . 1 . 2 .]"
5 . 1 12 ILE N 1 12 ILE CA 1 12 ILE CB 1 12 ILE CG1 150.00 -150.00 -160.28 -176.29 -140.21 9.79 4 6 "[*- +. 1 . * 2 * *]"
6 . 1 13 ASP N 1 13 ASP CA 1 13 ASP CB 1 13 ASP CG -90.00 -30.00 -65.36 -73.47 -75.02 . . 0 "[ . 1 . 2 .]"
7 . 1 15 SER N 1 15 SER CA 1 15 SER CB 1 15 SER OG 30.00 90.00 65.39 68.33 64.44 . . 0 "[ . 1 . 2 .]"
8 . 1 18 LEU N 1 18 LEU CA 1 18 LEU CB 1 18 LEU CG 150.00 -150.00 175.22 174.97 174.39 . . 0 "[ . 1 . 2 .]"
9 . 1 19 PHE N 1 19 PHE CA 1 19 PHE CB 1 19 PHE CG -90.00 -30.00 -87.90 -90.05 -90.33 4.60 9 0 "[ . 1 . 2 .]"
10 . 1 21 THR N 1 21 THR CA 1 21 THR CB 1 21 THR OG1 -90.00 -30.00 -33.38 -58.13 -19.39 10.61 23 10 "[ * . **1** . * 2-*+*.]"
11 . 1 22 LEU N 1 22 LEU CA 1 22 LEU CB 1 22 LEU CG 150.00 -150.00 -151.33 -158.18 -146.97 3.03 4 0 "[ . 1 . 2 .]"
12 . 1 27 ARG N 1 27 ARG CA 1 27 ARG CB 1 27 ARG CG 30.00 90.00 83.48 112.07 98.62 29.43 17 8 "[ ***. ** 1 * + - .]"
13 . 1 28 GLU N 1 28 GLU CA 1 28 GLU CB 1 28 GLU CG -90.00 -30.00 -68.34 -90.61 -29.45 0.61 19 0 "[ . 1 . 2 .]"
14 . 1 29 VAL N 1 29 VAL CA 1 29 VAL CB 1 29 VAL CG1 150.00 -150.00 -163.57 -154.98 -157.29 0.32 7 0 "[ . 1 . 2 .]"
15 . 1 33 PHE N 1 33 PHE CA 1 33 PHE CB 1 33 PHE CG 30.00 90.00 65.10 63.17 58.96 . . 0 "[ . 1 . 2 .]"
16 . 1 74 PHE N 1 74 PHE CA 1 74 PHE CB 1 74 PHE CG -90.00 -30.00 -71.32 -70.95 -71.52 . . 0 "[ . 1 . 2 .]"
17 . 1 99 GLN N 1 99 GLN CA 1 99 GLN CB 1 99 GLN CG 150.00 -150.00 141.72 138.39 137.78 13.29 1 22 "[+***** *****-*.*** ******]"
18 . 1 103 PHE N 1 103 PHE CA 1 103 PHE CB 1 103 PHE CG 150.00 -150.00 -144.60 -148.35 -139.30 10.70 18 15 "[* * .** *1** * +*2**-**]"
19 . 1 104 ASP N 1 104 ASP CA 1 104 ASP CB 1 104 ASP CG 150.00 -150.00 -150.25 -155.31 -146.31 3.69 17 0 "[ . 1 . 2 .]"
stop_
save_
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