Mercurial > repos > bgruening > fpocket

comparison test-data/2brc_info.txt @ 3:4cc9d85c3bae draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
author bgruening
date Fri, 10 Sep 2021 08:20:08 +0000
parents 2063e965531c
children
comparison
equal deleted inserted replaced
2:4fb73be7f4cb 3:4cc9d85c3bae
1 Pocket 1 : 1 Pocket 1 :
2 Score : 0.673
3 Druggability Score : 0.079
4 Number of Alpha Spheres : 30
5 Total SASA : 11.395
6 Polar SASA : 5.357
7 Apolar SASA : 6.038
8 Volume : 250.565
9 Mean local hydrophobic density : 14.875
10 Mean alpha sphere radius : 3.824
11 Mean alp. sph. solvent access : 0.418
12 Apolar alpha sphere proportion : 0.533
13 Hydrophobicity score: 54.333
14 Volume score: 4.000
15 Polarity score: 3
16 Charge score : -1
17 Proportion of polar atoms: 31.818
18 Alpha sphere density : 3.241
19 Cent. of mass - Alpha Sphere max dist: 7.463
20 Flexibility : 0.061
21
22 Pocket 2 :
2 Score : 0.408 23 Score : 0.408
3 Druggability Score : 0.180 24 Druggability Score : 0.180
4 Number of Alpha Spheres : 32 25 Number of Alpha Spheres : 32
5 Total SASA : 96.965 26 Total SASA : 96.965
6 Polar SASA : 25.715 27 Polar SASA : 25.715
7 Apolar SASA : 71.250 28 Apolar SASA : 71.250
8 Volume : 382.870 29 Volume : 381.420
9 Mean local hydrophobic density : 25.556 30 Mean local hydrophobic density : 25.556
10 Mean alpha sphere radius : 3.999 31 Mean alpha sphere radius : 3.999
11 Mean alp. sph. solvent access : 0.537 32 Mean alp. sph. solvent access : 0.537
12 Apolar alpha sphere proportion : 0.844 33 Apolar alpha sphere proportion : 0.844
13 Hydrophobicity score: 61.500 34 Hydrophobicity score: 61.500
17 Proportion of polar atoms: 31.818 38 Proportion of polar atoms: 31.818
18 Alpha sphere density : 3.752 39 Alpha sphere density : 3.752
19 Cent. of mass - Alpha Sphere max dist: 8.155 40 Cent. of mass - Alpha Sphere max dist: 8.155
20 Flexibility : 0.497 41 Flexibility : 0.497
21 42
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 : 43 Pocket 3 :
44 Score : 0.324 44 Score : 0.324
45 Druggability Score : 0.026 45 Druggability Score : 0.026
46 Number of Alpha Spheres : 24 46 Number of Alpha Spheres : 24
47 Total SASA : 84.602 47 Total SASA : 84.602
48 Polar SASA : 21.805 48 Polar SASA : 21.805
49 Apolar SASA : 62.797 49 Apolar SASA : 62.797
50 Volume : 303.063 50 Volume : 306.764
51 Mean local hydrophobic density : 13.500 51 Mean local hydrophobic density : 13.500
52 Mean alpha sphere radius : 3.858 52 Mean alpha sphere radius : 3.858
53 Mean alp. sph. solvent access : 0.517 53 Mean alp. sph. solvent access : 0.517
54 Apolar alpha sphere proportion : 0.667 54 Apolar alpha sphere proportion : 0.667
55 Hydrophobicity score: 13.600 55 Hydrophobicity score: 13.600
66 Druggability Score : 0.023 66 Druggability Score : 0.023
67 Number of Alpha Spheres : 24 67 Number of Alpha Spheres : 24
68 Total SASA : 131.017 68 Total SASA : 131.017
69 Polar SASA : 37.634 69 Polar SASA : 37.634
70 Apolar SASA : 93.383 70 Apolar SASA : 93.383
71 Volume : 454.302 71 Volume : 450.836
72 Mean local hydrophobic density : 11.143 72 Mean local hydrophobic density : 11.143
73 Mean alpha sphere radius : 4.002 73 Mean alpha sphere radius : 4.002
74 Mean alp. sph. solvent access : 0.676 74 Mean alp. sph. solvent access : 0.676
75 Apolar alpha sphere proportion : 0.583 75 Apolar alpha sphere proportion : 0.583
76 Hydrophobicity score: 31.000 76 Hydrophobicity score: 31.000
81 Alpha sphere density : 5.452 81 Alpha sphere density : 5.452
82 Cent. of mass - Alpha Sphere max dist: 12.168 82 Cent. of mass - Alpha Sphere max dist: 12.168
83 Flexibility : 0.430 83 Flexibility : 0.430
84 84
85 Pocket 5 : 85 Pocket 5 :
86 Score : 0.292
87 Druggability Score : 0.000
88 Number of Alpha Spheres : 15
89 Total SASA : 41.160
90 Polar SASA : 18.215
91 Apolar SASA : 22.945
92 Volume : 231.631
93 Mean local hydrophobic density : 2.000
94 Mean alpha sphere radius : 3.730
95 Mean alp. sph. solvent access : 0.433
96 Apolar alpha sphere proportion : 0.200
97 Hydrophobicity score: 46.667
98 Volume score: 4.000
99 Polarity score: 3
100 Charge score : 0
101 Proportion of polar atoms: 40.000
102 Alpha sphere density : 2.986
103 Cent. of mass - Alpha Sphere max dist: 6.120
104 Flexibility : 0.447
105
106 Pocket 6 :
86 Score : 0.242 107 Score : 0.242
87 Druggability Score : 0.000 108 Druggability Score : 0.000
88 Number of Alpha Spheres : 25 109 Number of Alpha Spheres : 25
89 Total SASA : 71.098 110 Total SASA : 71.098
90 Polar SASA : 32.454 111 Polar SASA : 32.454
91 Apolar SASA : 38.644 112 Apolar SASA : 38.644
92 Volume : 248.857 113 Volume : 246.831
93 Mean local hydrophobic density : 6.000 114 Mean local hydrophobic density : 6.000
94 Mean alpha sphere radius : 4.116 115 Mean alpha sphere radius : 4.116
95 Mean alp. sph. solvent access : 0.593 116 Mean alp. sph. solvent access : 0.593
96 Apolar alpha sphere proportion : 0.280 117 Apolar alpha sphere proportion : 0.280
97 Hydrophobicity score: 4.286 118 Hydrophobicity score: 4.286
101 Proportion of polar atoms: 55.556 122 Proportion of polar atoms: 55.556
102 Alpha sphere density : 2.064 123 Alpha sphere density : 2.064
103 Cent. of mass - Alpha Sphere max dist: 4.963 124 Cent. of mass - Alpha Sphere max dist: 4.963
104 Flexibility : 0.458 125 Flexibility : 0.458
105 126
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 : 127 Pocket 7 :
128 Score : 0.173 128 Score : 0.173
129 Druggability Score : 0.000 129 Druggability Score : 0.000
130 Number of Alpha Spheres : 19 130 Number of Alpha Spheres : 19
131 Total SASA : 66.915 131 Total SASA : 66.915
132 Polar SASA : 34.309 132 Polar SASA : 34.309
133 Apolar SASA : 32.606 133 Apolar SASA : 32.606
134 Volume : 236.449 134 Volume : 234.533
135 Mean local hydrophobic density : 3.000 135 Mean local hydrophobic density : 3.000
136 Mean alpha sphere radius : 4.040 136 Mean alpha sphere radius : 4.040
137 Mean alp. sph. solvent access : 0.553 137 Mean alp. sph. solvent access : 0.553
138 Apolar alpha sphere proportion : 0.211 138 Apolar alpha sphere proportion : 0.211
139 Hydrophobicity score: 22.111 139 Hydrophobicity score: 22.111
150 Druggability Score : 0.001 150 Druggability Score : 0.001
151 Number of Alpha Spheres : 18 151 Number of Alpha Spheres : 18
152 Total SASA : 67.693 152 Total SASA : 67.693
153 Polar SASA : 33.879 153 Polar SASA : 33.879
154 Apolar SASA : 33.814 154 Apolar SASA : 33.814
155 Volume : 222.256 155 Volume : 228.901
156 Mean local hydrophobic density : 7.000 156 Mean local hydrophobic density : 7.000
157 Mean alpha sphere radius : 3.970 157 Mean alpha sphere radius : 3.970
158 Mean alp. sph. solvent access : 0.559 158 Mean alp. sph. solvent access : 0.559
159 Apolar alpha sphere proportion : 0.444 159 Apolar alpha sphere proportion : 0.444
160 Hydrophobicity score: 19.833 160 Hydrophobicity score: 19.833
171 Druggability Score : 0.000 171 Druggability Score : 0.000
172 Number of Alpha Spheres : 17 172 Number of Alpha Spheres : 17
173 Total SASA : 54.304 173 Total SASA : 54.304
174 Polar SASA : 20.490 174 Polar SASA : 20.490
175 Apolar SASA : 33.814 175 Apolar SASA : 33.814
176 Volume : 183.135 176 Volume : 184.196
177 Mean local hydrophobic density : 2.000 177 Mean local hydrophobic density : 2.000
178 Mean alpha sphere radius : 4.035 178 Mean alpha sphere radius : 4.035
179 Mean alp. sph. solvent access : 0.729 179 Mean alp. sph. solvent access : 0.729
180 Apolar alpha sphere proportion : 0.176 180 Apolar alpha sphere proportion : 0.176
181 Hydrophobicity score: -26.333 181 Hydrophobicity score: -26.333
192 Druggability Score : 0.001 192 Druggability Score : 0.001
193 Number of Alpha Spheres : 19 193 Number of Alpha Spheres : 19
194 Total SASA : 86.620 194 Total SASA : 86.620
195 Polar SASA : 32.277 195 Polar SASA : 32.277
196 Apolar SASA : 54.343 196 Apolar SASA : 54.343
197 Volume : 190.741 197 Volume : 190.350
198 Mean local hydrophobic density : 6.000 198 Mean local hydrophobic density : 6.000
199 Mean alpha sphere radius : 3.840 199 Mean alpha sphere radius : 3.840
200 Mean alp. sph. solvent access : 0.424 200 Mean alp. sph. solvent access : 0.424
201 Apolar alpha sphere proportion : 0.368 201 Apolar alpha sphere proportion : 0.368
202 Hydrophobicity score: 22.857 202 Hydrophobicity score: 22.857