Mercurial > repos > bgruening > fpocket

comparison test-data/2brc_info.txt @ 0:4cd02040265c draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
author bgruening
date Mon, 12 Aug 2019 13:26:50 -0400
parents
children eb097462d74c
comparison
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-1:000000000000 0:4cd02040265c
1 Pocket 1 :
2 Score : 0.408
3 Druggability Score : 0.180
4 Number of Alpha Spheres : 32
5 Total SASA : 96.965
6 Polar SASA : 25.715
7 Apolar SASA : 71.250
8 Volume : 382.870
9 Mean local hydrophobic density : 25.556
10 Mean alpha sphere radius : 3.999
11 Mean alp. sph. solvent access : 0.537
12 Apolar alpha sphere proportion : 0.844
13 Hydrophobicity score: 61.500
14 Volume score: 3.875
15 Polarity score: 2
16 Charge score : 0
17 Proportion of polar atoms: 31.818
18 Alpha sphere density : 3.752
19 Cent. of mass - Alpha Sphere max dist: 8.155
20 Flexibility : 0.497
21
22 Pocket 2 :
23 Score : 0.369
24 Druggability Score : 0.054
25 Number of Alpha Spheres : 30
26 Total SASA : 86.527
27 Polar SASA : 22.523
28 Apolar SASA : 64.004
29 Volume : 253.729
30 Mean local hydrophobic density : 14.875
31 Mean alpha sphere radius : 3.824
32 Mean alp. sph. solvent access : 0.418
33 Apolar alpha sphere proportion : 0.533
34 Hydrophobicity score: 54.333
35 Volume score: 4.000
36 Polarity score: 3
37 Charge score : -1
38 Proportion of polar atoms: 31.818
39 Alpha sphere density : 3.241
40 Cent. of mass - Alpha Sphere max dist: 7.463
41 Flexibility : 0.061
42
43 Pocket 3 :
44 Score : 0.324
45 Druggability Score : 0.026
46 Number of Alpha Spheres : 24
47 Total SASA : 84.602
48 Polar SASA : 21.805
49 Apolar SASA : 62.797
50 Volume : 303.063
51 Mean local hydrophobic density : 13.500
52 Mean alpha sphere radius : 3.858
53 Mean alp. sph. solvent access : 0.517
54 Apolar alpha sphere proportion : 0.667
55 Hydrophobicity score: 13.600
56 Volume score: 5.600
57 Polarity score: 4
58 Charge score : 1
59 Proportion of polar atoms: 33.333
60 Alpha sphere density : 3.743
61 Cent. of mass - Alpha Sphere max dist: 8.961
62 Flexibility : 0.624
63
64 Pocket 4 :
65 Score : 0.304
66 Druggability Score : 0.023
67 Number of Alpha Spheres : 24
68 Total SASA : 131.017
69 Polar SASA : 37.634
70 Apolar SASA : 93.383
71 Volume : 454.302
72 Mean local hydrophobic density : 11.143
73 Mean alpha sphere radius : 4.002
74 Mean alp. sph. solvent access : 0.676
75 Apolar alpha sphere proportion : 0.583
76 Hydrophobicity score: 31.000
77 Volume score: 3.556
78 Polarity score: 4
79 Charge score : -1
80 Proportion of polar atoms: 45.833
81 Alpha sphere density : 5.452
82 Cent. of mass - Alpha Sphere max dist: 12.168
83 Flexibility : 0.430
84
85 Pocket 5 :
86 Score : 0.242
87 Druggability Score : 0.000
88 Number of Alpha Spheres : 25
89 Total SASA : 71.098
90 Polar SASA : 32.454
91 Apolar SASA : 38.644
92 Volume : 248.857
93 Mean local hydrophobic density : 6.000
94 Mean alpha sphere radius : 4.116
95 Mean alp. sph. solvent access : 0.593
96 Apolar alpha sphere proportion : 0.280
97 Hydrophobicity score: 4.286
98 Volume score: 3.857
99 Polarity score: 6
100 Charge score : 0
101 Proportion of polar atoms: 55.556
102 Alpha sphere density : 2.064
103 Cent. of mass - Alpha Sphere max dist: 4.963
104 Flexibility : 0.458
105
106 Pocket 6 :
107 Score : 0.214
108 Druggability Score : 0.000
109 Number of Alpha Spheres : 15
110 Total SASA : 60.464
111 Polar SASA : 27.858
112 Apolar SASA : 32.606
113 Volume : 227.733
114 Mean local hydrophobic density : 2.000
115 Mean alpha sphere radius : 3.730
116 Mean alp. sph. solvent access : 0.433
117 Apolar alpha sphere proportion : 0.200
118 Hydrophobicity score: 46.667
119 Volume score: 4.000
120 Polarity score: 3
121 Charge score : 0
122 Proportion of polar atoms: 40.000
123 Alpha sphere density : 2.986
124 Cent. of mass - Alpha Sphere max dist: 6.120
125 Flexibility : 0.447
126
127 Pocket 7 :
128 Score : 0.173
129 Druggability Score : 0.000
130 Number of Alpha Spheres : 19
131 Total SASA : 66.915
132 Polar SASA : 34.309
133 Apolar SASA : 32.606
134 Volume : 236.449
135 Mean local hydrophobic density : 3.000
136 Mean alpha sphere radius : 4.040
137 Mean alp. sph. solvent access : 0.553
138 Apolar alpha sphere proportion : 0.211
139 Hydrophobicity score: 22.111
140 Volume score: 3.889
141 Polarity score: 6
142 Charge score : 1
143 Proportion of polar atoms: 56.250
144 Alpha sphere density : 2.154
145 Cent. of mass - Alpha Sphere max dist: 5.576
146 Flexibility : 0.571
147
148 Pocket 8 :
149 Score : 0.140
150 Druggability Score : 0.001
151 Number of Alpha Spheres : 18
152 Total SASA : 67.693
153 Polar SASA : 33.879
154 Apolar SASA : 33.814
155 Volume : 222.256
156 Mean local hydrophobic density : 7.000
157 Mean alpha sphere radius : 3.970
158 Mean alp. sph. solvent access : 0.559
159 Apolar alpha sphere proportion : 0.444
160 Hydrophobicity score: 19.833
161 Volume score: 5.167
162 Polarity score: 4
163 Charge score : 2
164 Proportion of polar atoms: 43.750
165 Alpha sphere density : 2.012
166 Cent. of mass - Alpha Sphere max dist: 4.964
167 Flexibility : 0.333
168
169 Pocket 9 :
170 Score : 0.133
171 Druggability Score : 0.000
172 Number of Alpha Spheres : 17
173 Total SASA : 54.304
174 Polar SASA : 20.490
175 Apolar SASA : 33.814
176 Volume : 183.135
177 Mean local hydrophobic density : 2.000
178 Mean alpha sphere radius : 4.035
179 Mean alp. sph. solvent access : 0.729
180 Apolar alpha sphere proportion : 0.176
181 Hydrophobicity score: -26.333
182 Volume score: 3.667
183 Polarity score: 6
184 Charge score : -1
185 Proportion of polar atoms: 50.000
186 Alpha sphere density : 1.532
187 Cent. of mass - Alpha Sphere max dist: 3.484
188 Flexibility : 0.621
189
190 Pocket 10 :
191 Score : 0.114
192 Druggability Score : 0.001
193 Number of Alpha Spheres : 19
194 Total SASA : 86.620
195 Polar SASA : 32.277
196 Apolar SASA : 54.343
197 Volume : 190.741
198 Mean local hydrophobic density : 6.000
199 Mean alpha sphere radius : 3.840
200 Mean alp. sph. solvent access : 0.424
201 Apolar alpha sphere proportion : 0.368
202 Hydrophobicity score: 22.857
203 Volume score: 3.857
204 Polarity score: 2
205 Charge score : -1
206 Proportion of polar atoms: 37.500
207 Alpha sphere density : 2.412
208 Cent. of mass - Alpha Sphere max dist: 5.289
209 Flexibility : 0.728
210