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root/owl/trunk/tests/proteinstructure/data/1tdrA.rsa
Revision: 813
Committed: Tue Dec 16 11:11:39 2008 UTC (10 years, 10 months ago) by duarte
File size: 13444 byte(s)
Log Message:
Fixed runNaccess to use unique file names and documented it. Wrote also a junit test case for it.
Line File contents
1 REM Relative accessibilites read from external file "/home/spriya/StruPPi/Software/naccess2.1.1/standard.data"
2 REM File of summed (Sum) and % (per.) accessibilities for
3 REM RES _ NUM All-atoms Total-Side Main-Chain Non-polar All polar
4 REM ABS REL ABS REL ABS REL ABS REL ABS REL
5 RES MET A 1 86.67 44.6 58.73 37.5 27.94 74.5 58.73 37.2 27.94 76.9
6 RES ILE A 2 13.35 7.6 12.65 9.2 0.70 1.9 12.65 9.1 0.70 1.9
7 RES SER A 3 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
8 RES LEU A 4 0.03 0.0 0.00 0.0 0.03 0.1 0.03 0.0 0.00 0.0
9 RES ILE A 5 7.94 4.5 4.37 3.2 3.57 9.6 5.16 3.7 2.78 7.7
10 RES ALA A 6 7.43 6.9 4.86 7.0 2.57 6.7 7.35 10.3 0.08 0.2
11 RES ALA A 7 28.97 26.8 16.19 23.3 12.78 33.2 16.19 22.7 12.78 34.9
12 RES LEU A 8 4.72 2.6 4.11 2.9 0.61 1.6 4.11 2.9 0.61 1.7
13 RES ALA A 9 5.16 4.8 0.00 0.0 5.16 13.4 1.47 2.1 3.69 10.1
14 RES VAL A 10 48.27 31.9 47.81 41.8 0.45 1.2 47.81 41.4 0.45 1.3
15 RES ASP A 11 109.09 77.7 98.35 95.8 10.73 28.5 25.86 52.5 83.23 91.3
16 RES ARG A 12 72.38 30.3 69.69 34.6 2.69 7.2 36.16 46.5 36.22 22.5
17 RES VAL A 13 6.94 4.6 6.94 6.1 0.00 0.0 6.94 6.0 0.00 0.0
18 RES ILE A 14 9.51 5.4 5.88 4.3 3.63 9.8 5.88 4.2 3.63 10.1
19 RES GLY A 15 28.40 35.5 10.33 32.0 18.06 37.8 13.18 35.1 15.22 35.8
20 RES MET A 16 117.79 60.7 104.15 66.5 13.63 36.3 106.43 67.4 11.35 31.3
21 RES GLU A 17 104.17 60.5 90.50 67.2 13.67 36.4 36.48 60.5 67.69 60.5
22 RES ASN A 18 126.43 87.8 116.59 109.7 9.84 26.1 32.75 70.8 93.68 95.9
23 RES ALA A 19 91.82 85.1 65.56 94.4 26.27 68.2 66.20 92.7 25.62 70.0
24 RES MET A 20 46.47 23.9 31.15 19.9 15.32 40.9 31.38 19.9 15.10 41.6
25 RES PRO A 21 81.22 59.7 67.72 56.5 13.50 83.2 71.91 59.5 9.31 61.3
26 RES TRP A 22 51.77 20.8 28.53 13.5 23.24 61.0 15.87 8.4 35.90 60.1
27 RES ASN A 23 98.06 68.1 97.70 92.0 0.36 0.9 30.07 65.0 67.99 69.6
28 RES LEU A 24 8.11 4.5 1.70 1.2 6.40 17.1 1.84 1.3 6.26 17.2
29 RES PRO A 25 55.17 40.5 50.05 41.7 5.12 31.6 52.44 43.4 2.73 17.9
30 RES ALA A 26 27.15 25.2 23.12 33.3 4.03 10.4 23.12 32.4 4.03 11.0
31 RES ASP A 27 20.04 14.3 20.04 19.5 0.00 0.0 0.41 0.8 19.63 21.5
32 RES LEU A 28 116.64 65.3 112.51 79.7 4.13 11.0 114.48 80.4 2.16 5.9
33 RES ALA A 29 56.80 52.6 53.61 77.2 3.18 8.3 53.61 75.1 3.18 8.7
34 RES TRP A 30 9.09 3.6 9.09 4.3 0.00 0.0 9.09 4.8 0.00 0.0
35 RES PHE A 31 36.45 18.3 36.45 22.2 0.00 0.0 36.45 22.1 0.00 0.0
36 RES LYS A 32 100.74 50.2 100.74 61.7 0.00 0.0 53.73 46.1 47.00 55.8
37 RES ARG A 33 159.22 66.7 139.12 69.1 20.10 53.6 65.46 84.1 93.75 58.2
38 RES ASN A 34 21.40 14.9 21.40 20.1 0.00 0.0 1.73 3.7 19.68 20.1
39 RES THR A 35 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
40 RES LEU A 36 62.28 34.9 54.67 38.7 7.61 20.3 54.67 38.4 7.61 21.0
41 RES ASP A 37 125.54 89.4 96.70 94.2 28.83 76.5 39.30 79.8 86.24 94.6
42 RES LYS A 38 47.97 23.9 46.28 28.3 1.69 4.5 33.07 28.4 14.90 17.7
43 RES PRO A 39 5.37 3.9 5.12 4.3 0.25 1.5 5.12 4.2 0.25 1.6
44 RES VAL A 40 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
45 RES ILE A 41 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
46 RES MET A 42 0.47 0.2 0.47 0.3 0.00 0.0 0.47 0.3 0.00 0.0
47 RES GLY A 43 8.35 10.4 8.35 25.8 0.00 0.0 8.35 22.2 0.00 0.0
48 RES ARG A 44 50.64 21.2 45.25 22.5 5.40 14.4 33.91 43.6 16.73 10.4
49 RES HIS A 45 100.15 54.8 98.10 66.7 2.04 5.7 58.33 60.0 41.81 48.8
50 RES THR A 46 29.36 21.1 28.47 28.0 0.88 2.4 19.76 26.1 9.59 15.1
51 RES TRP A 47 18.27 7.3 18.19 8.6 0.09 0.2 7.36 3.9 10.91 18.3
52 RES GLU A 48 105.13 61.0 89.31 66.3 15.82 42.2 55.26 91.7 49.87 44.5
53 RES SER A 49 70.07 60.1 43.64 55.9 26.43 68.8 33.26 68.5 36.82 54.2
54 RES ILE A 50 47.41 27.1 28.01 20.3 19.40 52.2 28.37 20.4 19.04 52.9
55 RES GLY A 51 45.45 56.7 19.33 59.8 26.12 54.7 20.75 55.3 24.70 58.1
56 RES ARG A 52 130.54 54.7 130.33 64.8 0.21 0.6 45.57 58.6 84.97 52.8
57 RES PRO A 53 27.96 20.5 23.15 19.3 4.81 29.6 23.15 19.1 4.81 31.7
58 RES LEU A 54 16.44 9.2 14.52 10.3 1.92 5.1 14.52 10.2 1.92 5.3
59 RES PRO A 55 79.58 58.5 79.49 66.3 0.09 0.5 79.58 65.8 0.00 0.0
60 RES GLY A 56 55.65 69.5 30.55 94.5 25.10 52.5 35.40 94.3 20.26 47.6
61 RES ARG A 57 22.51 9.4 5.68 2.8 16.84 44.9 4.46 5.7 18.06 11.2
62 RES LYS A 58 87.66 43.7 85.77 52.5 1.89 5.1 66.57 57.1 21.10 25.0
63 RES ASN A 59 10.19 7.1 6.32 5.9 3.87 10.3 0.48 1.0 9.71 9.9
64 RES ILE A 60 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
65 RES ILE A 61 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
66 RES LEU A 62 23.20 13.0 13.00 9.2 10.19 27.2 13.00 9.1 10.19 28.1
67 RES SER A 63 14.72 12.6 12.91 16.5 1.81 4.7 7.59 15.6 7.12 10.5
68 RES SER A 64 84.35 72.4 62.80 80.4 21.55 56.1 49.13 101.2 35.22 51.8
69 RES GLN A 65 111.05 62.2 104.47 74.1 6.58 17.5 40.24 77.1 70.81 56.1
70 RES PRO A 66 86.02 63.2 85.53 71.3 0.48 3.0 85.53 70.7 0.48 3.2
71 RES GLY A 67 53.20 66.4 8.84 27.4 44.36 92.9 9.81 26.1 43.39 102.0
72 RES THR A 68 96.32 69.2 61.27 60.2 35.05 93.3 54.41 71.9 41.91 65.9
73 RES ASP A 69 25.02 17.8 21.40 20.8 3.62 9.6 14.54 29.5 10.48 11.5
74 RES ASP A 70 138.59 98.7 113.07 110.1 25.52 67.7 54.00 109.7 84.58 92.8
75 RES ARG A 71 157.02 65.8 134.32 66.7 22.69 60.5 70.91 91.1 86.11 53.5
76 RES VAL A 72 14.13 9.3 3.17 2.8 10.96 29.5 6.18 5.4 7.95 22.1
77 RES THR A 73 51.18 36.7 51.13 50.3 0.05 0.1 30.36 40.1 20.82 32.8
78 RES TRP A 74 46.53 18.7 21.16 10.0 25.37 66.6 21.33 11.2 25.20 42.2
79 RES VAL A 75 8.92 5.9 7.62 6.7 1.30 3.5 7.62 6.6 1.30 3.6
80 RES LYS A 76 126.39 62.9 108.74 66.6 17.65 47.1 60.18 51.6 66.21 78.6
81 RES SER A 77 36.49 31.3 36.49 46.7 0.00 0.0 35.91 74.0 0.59 0.9
82 RES VAL A 78 21.45 14.2 17.98 15.7 3.47 9.3 17.98 15.6 3.47 9.7
83 RES ASP A 79 113.75 81.0 108.91 106.1 4.84 12.8 46.50 94.4 67.25 73.8
84 RES GLU A 80 82.96 48.2 79.38 58.9 3.58 9.5 42.77 70.9 40.19 35.9
85 RES ALA A 81 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
86 RES ILE A 82 50.80 29.0 50.80 36.8 0.00 0.0 50.80 36.5 0.00 0.0
87 RES ALA A 83 73.56 68.1 62.16 89.6 11.40 29.6 63.86 89.5 9.70 26.5
88 RES ALA A 84 35.52 32.9 20.84 30.0 14.69 38.1 24.37 34.1 11.15 30.5
89 RES CYS A 85 26.06 19.4 1.18 1.2 24.88 66.3 5.77 5.9 20.29 55.8
90 RES GLY A 86 43.29 54.0 34.98 108.2 8.31 17.4 36.56 97.4 6.72 15.8
91 RES ASP A 87 151.28 107.8 112.59 109.6 38.69 102.6 49.75 101.0 101.54 111.4
92 RES VAL A 88 51.69 34.1 38.98 34.1 12.71 34.2 42.32 36.6 9.37 26.1
93 RES PRO A 89 112.01 82.3 105.76 88.2 6.25 38.5 105.77 87.4 6.24 41.1
94 RES GLU A 90 16.36 9.5 14.88 11.0 1.48 4.0 5.35 8.9 11.01 9.8
95 RES ILE A 91 7.80 4.5 7.80 5.7 0.00 0.0 7.80 5.6 0.00 0.0
96 RES MET A 92 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
97 RES VAL A 93 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
98 RES ILE A 94 15.57 8.9 2.18 1.6 13.39 36.0 2.18 1.6 13.39 37.2
99 RES GLY A 95 0.90 1.1 0.90 2.8 0.00 0.0 0.90 2.4 0.00 0.0
100 RES GLY A 96 22.70 28.3 20.29 62.7 2.42 5.1 21.42 57.1 1.28 3.0
101 RES GLY A 97 10.92 13.6 4.17 12.9 6.75 14.1 4.66 12.4 6.26 14.7
102 RES ARG A 98 152.65 63.9 150.87 75.0 1.78 4.7 71.47 91.9 81.18 50.4
103 RES VAL A 99 6.78 4.5 6.78 5.9 0.00 0.0 6.78 5.9 0.00 0.0
104 RES TYR A 100 10.24 4.8 10.24 5.8 0.00 0.0 4.08 3.0 6.16 8.1
105 RES GLU A 101 88.62 51.5 75.54 56.1 13.08 34.9 36.85 61.1 51.78 46.2
106 RES GLN A 102 67.12 37.6 61.82 43.8 5.30 14.1 31.67 60.6 35.46 28.1
107 RES PHE A 103 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
108 RES LEU A 104 19.41 10.9 19.41 13.8 0.00 0.0 19.41 13.6 0.00 0.0
109 RES PRO A 105 97.83 71.9 75.13 62.7 22.70 139.9 75.23 62.2 22.61 148.8
110 RES LYS A 106 90.79 45.2 79.71 48.8 11.07 29.5 78.37 67.2 12.42 14.7
111 RES ALA A 107 0.59 0.6 0.00 0.0 0.59 1.5 0.59 0.8 0.00 0.0
112 RES GLN A 108 83.12 46.6 82.89 58.8 0.23 0.6 16.04 30.7 67.08 53.1
113 RES LYS A 109 33.74 16.8 33.74 20.7 0.00 0.0 2.57 2.2 31.17 37.0
114 RES LEU A 110 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0 0.00 0.0
115 RES TYR A 111 9.08 4.3 9.08 5.1 0.00 0.0 3.90 2.9 5.18 6.8
116 RES LEU A 112 0.14 0.1 0.14 0.1 0.00 0.0 0.14 0.1 0.00 0.0
117 RES THR A 113 1.23 0.9 1.23 1.2 0.00 0.0 0.00 0.0 1.23 1.9
118 RES HIS A 114 52.46 28.7 51.69 35.1 0.77 2.1 37.93 39.0 14.53 17.0
119 RES ILE A 115 3.17 1.8 0.00 0.0 3.17 8.5 0.98 0.7 2.19 6.1
120 RES ASP A 116 88.58 63.1 73.35 71.4 15.22 40.4 38.10 77.4 50.48 55.4
121 RES ALA A 117 5.56 5.1 5.56 8.0 0.00 0.0 5.56 7.8 0.00 0.0
122 RES GLU A 118 158.14 91.8 124.61 92.5 33.53 89.4 60.09 99.7 98.06 87.6
123 RES VAL A 119 33.32 22.0 18.51 16.2 14.81 39.9 22.39 19.4 10.93 30.4
124 RES GLU A 120 170.78 99.1 153.33 113.8 17.45 46.5 69.33 115.0 101.45 90.6
125 RES GLY A 121 43.44 54.2 14.42 44.6 29.02 60.8 18.16 48.4 25.28 59.4
126 RES ASP A 122 123.05 87.7 100.29 97.7 22.76 60.4 33.14 67.3 89.91 98.6
127 RES THR A 123 32.79 23.5 32.54 32.0 0.25 0.7 25.27 33.4 7.51 11.8
128 RES HIS A 124 68.33 37.4 60.97 41.5 7.36 20.6 46.21 47.6 22.12 25.8
129 RES PHE A 125 0.20 0.1 0.00 0.0 0.20 0.6 0.00 0.0 0.20 0.6
130 RES PRO A 126 16.92 12.4 16.92 14.1 0.00 0.0 16.92 14.0 0.00 0.0
131 RES ASP A 127 113.33 80.7 87.60 85.3 25.73 68.3 30.61 62.2 82.72 90.7
132 RES TYR A 128 33.05 15.5 29.23 16.5 3.82 10.8 14.54 10.7 18.51 24.3
133 RES GLU A 129 115.83 67.2 110.98 82.4 4.85 12.9 57.12 94.7 58.71 52.4
134 RES PRO A 130 86.51 63.5 79.80 66.6 6.71 41.4 79.80 66.0 6.71 44.2
135 RES ASP A 131 125.83 89.6 104.05 101.3 21.78 57.8 35.08 71.2 90.75 99.6
136 RES ASP A 132 64.55 46.0 64.55 62.9 0.00 0.0 12.60 25.6 51.94 57.0
137 RES TRP A 133 15.28 6.1 1.88 0.9 13.41 35.2 0.86 0.5 14.42 24.2
138 RES GLU A 134 96.55 56.0 96.55 71.7 0.00 0.0 26.52 44.0 70.03 62.5
139 RES SER A 135 66.84 57.4 36.19 46.3 30.65 79.8 26.96 55.5 39.87 58.7
140 RES VAL A 136 80.94 53.4 51.14 44.7 29.80 80.2 55.52 48.1 25.42 70.7
141 RES PHE A 137 76.32 38.3 75.42 46.0 0.90 2.6 75.79 45.9 0.53 1.6
142 RES SER A 138 64.40 55.3 37.62 48.2 26.78 69.7 21.55 44.4 42.84 63.0
143 RES GLU A 139 72.47 42.1 72.30 53.7 0.18 0.5 28.55 47.3 43.93 39.2
144 RES PHE A 140 115.01 57.7 96.20 58.6 18.80 53.2 96.20 58.2 18.80 54.9
145 RES HIS A 141 65.21 35.7 65.21 44.3 0.00 0.0 45.10 46.4 20.11 23.5
146 RES ASP A 142 107.81 76.8 98.87 96.3 8.95 23.7 27.36 55.6 80.45 88.3
147 RES ALA A 143 45.36 42.0 27.50 39.6 17.86 46.3 30.01 42.0 15.34 41.9
148 RES ASP A 144 88.33 62.9 69.13 67.3 19.20 50.9 46.43 94.3 41.90 46.0
149 RES ALA A 145 100.44 93.0 64.71 93.2 35.74 92.7 65.50 91.8 34.94 95.5
150 RES GLN A 146 116.61 65.3 113.42 80.4 3.19 8.5 51.05 97.8 65.55 51.9
151 RES ASN A 147 7.95 5.5 7.20 6.8 0.75 2.0 0.33 0.7 7.61 7.8
152 RES SER A 148 62.43 53.6 33.93 43.4 28.50 74.2 33.98 70.0 28.45 41.9
153 RES HIS A 149 42.05 23.0 42.05 28.6 0.00 0.0 24.87 25.6 17.18 20.0
154 RES SER A 150 20.20 17.3 18.93 24.2 1.26 3.3 9.47 19.5 10.73 15.8
155 RES TYR A 151 8.32 3.9 8.32 4.7 0.00 0.0 0.05 0.0 8.26 10.8
156 RES CYS A 152 28.00 20.9 27.86 28.8 0.14 0.4 27.86 28.5 0.14 0.4
157 RES PHE A 153 6.82 3.4 6.82 4.2 0.00 0.0 6.82 4.1 0.00 0.0
158 RES LYS A 154 41.71 20.8 41.71 25.5 0.00 0.0 31.46 27.0 10.25 12.2
159 RES ILE A 155 28.17 16.1 28.17 20.4 0.00 0.0 28.17 20.2 0.00 0.0
160 RES LEU A 156 10.23 5.7 10.23 7.2 0.00 0.0 10.23 7.2 0.00 0.0
161 RES GLU A 157 62.91 36.5 62.89 46.7 0.01 0.0 19.26 31.9 43.65 39.0
162 RES ARG A 158 85.84 36.0 63.10 31.4 22.74 60.6 32.41 41.7 53.43 33.2
163 RES ARG A 159 107.02 44.8 51.30 25.5 55.73 148.6 62.04 79.7 44.98 27.9
164 END Absolute sums over single chains surface
165 CHAIN 1 A 8434.5 7040.7 1393.8 4637.5 3797.0
166 END Absolute sums over all chains
167 TOTAL 8434.5 7040.7 1393.8 4637.5 3797.0