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brianjimenezbrianjimenez
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Channel tests
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‎README.md

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```
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![1ppe/1ppe_2_40.png](1ppe/1ppe_2_40.png)
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## Channel
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### Default 1 restraint
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```bash
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./run.sh 1
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```
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![channel/channel_1.png](channel/channel_1.png)
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### Dense sampling enabled, 4 restraints
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```bash
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./run.sh 4 20 -ds
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```
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![channel/channel_4_20_ds.png](channel/channel_4_20_ds.png)
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‎channel/1_restraints.list

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R A.ALA.9

‎channel/1g2g.pdb

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ATOM 1 N GLY A 1 -4.707 5.082 -4.914 1.00 0.00 N
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ATOM 2 CA GLY A 1 -5.300 4.313 -3.796 1.00 0.00 C
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ATOM 3 C GLY A 1 -4.273 3.406 -3.203 1.00 0.00 C
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ATOM 4 O GLY A 1 -3.480 2.794 -3.918 1.00 0.00 O
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ATOM 5 H1 GLY A 1 -3.926 5.666 -4.553 1.00 0.00 H
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ATOM 6 H2 GLY A 1 -5.431 5.693 -5.343 1.00 0.00 H
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ATOM 7 H3 GLY A 1 -4.340 4.418 -5.626 1.00 0.00 H
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ATOM 8 HA2 GLY A 1 -5.621 5.031 -3.054 1.00 0.00 H
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ATOM 9 HA3 GLY A 1 -6.098 3.716 -4.211 1.00 0.00 H
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ATOM 10 N CYS A 2 -4.279 3.275 -1.853 1.00 0.00 N
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ATOM 11 CA CYS A 2 -3.286 2.505 -1.131 1.00 0.00 C
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ATOM 12 C CYS A 2 -3.417 1.064 -1.496 1.00 0.00 C
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ATOM 13 O CYS A 2 -2.472 0.425 -1.933 1.00 0.00 O
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ATOM 14 CB CYS A 2 -3.425 2.597 0.411 1.00 0.00 C
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ATOM 15 SG CYS A 2 -2.056 1.809 1.340 1.00 0.00 S
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ATOM 16 H CYS A 2 -4.941 3.768 -1.294 1.00 0.00 H
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ATOM 17 HA CYS A 2 -2.317 2.864 -1.444 1.00 0.00 H
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ATOM 18 HB2 CYS A 2 -3.492 3.666 0.678 1.00 0.00 H
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ATOM 19 HB3 CYS A 2 -4.382 2.140 0.740 1.00 0.00 H
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ATOM 20 N CYS A 3 -4.643 0.542 -1.352 1.00 0.00 N
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ATOM 21 CA CYS A 3 -4.958 -0.852 -1.577 1.00 0.00 C
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ATOM 22 C CYS A 3 -4.796 -1.232 -3.029 1.00 0.00 C
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ATOM 23 O CYS A 3 -4.684 -2.407 -3.368 1.00 0.00 O
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ATOM 24 CB CYS A 3 -6.397 -1.190 -1.125 1.00 0.00 C
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ATOM 25 SG CYS A 3 -6.736 -0.570 0.557 1.00 0.00 S
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ATOM 26 H CYS A 3 -5.360 1.117 -0.968 1.00 0.00 H
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ATOM 27 HA CYS A 3 -4.261 -1.441 -1.001 1.00 0.00 H
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ATOM 28 HB2 CYS A 3 -7.122 -0.722 -1.827 1.00 0.00 H
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ATOM 29 HB3 CYS A 3 -6.551 -2.291 -1.172 1.00 0.00 H
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ATOM 30 N SER A 4 -4.778 -0.223 -3.923 1.00 0.00 N
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ATOM 31 CA SER A 4 -4.600 -0.400 -5.336 1.00 0.00 C
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ATOM 32 C SER A 4 -3.129 -0.477 -5.663 1.00 0.00 C
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ATOM 33 O SER A 4 -2.691 -1.366 -6.389 1.00 0.00 O
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ATOM 34 CB SER A 4 -5.210 0.780 -6.131 1.00 0.00 C
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ATOM 35 OG SER A 4 -6.493 1.113 -5.607 1.00 0.00 O
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ATOM 36 H SER A 4 -4.909 0.721 -3.638 1.00 0.00 H
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ATOM 37 HA SER A 4 -5.078 -1.325 -5.631 1.00 0.00 H
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ATOM 38 HB2 SER A 4 -4.571 1.686 -6.055 1.00 0.00 H
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ATOM 39 HB3 SER A 4 -5.301 0.500 -7.203 1.00 0.00 H
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ATOM 40 HG SER A 4 -6.912 1.693 -6.251 1.00 0.00 H
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ATOM 41 N ASP A 5 -2.324 0.487 -5.161 1.00 0.00 N
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ATOM 42 CA ASP A 5 -0.942 0.630 -5.563 1.00 0.00 C
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ATOM 43 C ASP A 5 -0.090 -0.393 -4.831 1.00 0.00 C
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ATOM 44 O ASP A 5 -0.133 -0.403 -3.603 1.00 0.00 O
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ATOM 45 CB ASP A 5 -0.396 2.051 -5.262 1.00 0.00 C
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ATOM 46 CG ASP A 5 1.054 2.231 -5.726 1.00 0.00 C
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ATOM 47 OD1 ASP A 5 1.299 2.124 -6.956 1.00 0.00 O
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ATOM 48 OD2 ASP A 5 1.930 2.459 -4.850 1.00 0.00 O
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ATOM 49 H ASP A 5 -2.665 1.184 -4.521 1.00 0.00 H
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ATOM 50 HA ASP A 5 -0.912 0.497 -6.632 1.00 0.00 H
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ATOM 51 HB2 ASP A 5 -1.025 2.778 -5.815 1.00 0.00 H
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ATOM 52 HB3 ASP A 5 -0.478 2.267 -4.175 1.00 0.00 H
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ATOM 53 N PRO A 6 0.735 -1.231 -5.471 1.00 0.00 N
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ATOM 54 CA PRO A 6 1.355 -2.378 -4.819 1.00 0.00 C
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ATOM 55 C PRO A 6 2.295 -2.010 -3.704 1.00 0.00 C
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ATOM 56 O PRO A 6 2.501 -2.822 -2.806 1.00 0.00 O
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ATOM 57 CB PRO A 6 2.144 -3.067 -5.939 1.00 0.00 C
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ATOM 58 CG PRO A 6 1.315 -2.786 -7.194 1.00 0.00 C
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ATOM 59 CD PRO A 6 0.744 -1.389 -6.929 1.00 0.00 C
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ATOM 60 HA PRO A 6 0.568 -2.997 -4.414 1.00 0.00 H
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ATOM 61 HB2 PRO A 6 3.147 -2.600 -6.066 1.00 0.00 H
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ATOM 62 HB3 PRO A 6 2.269 -4.152 -5.748 1.00 0.00 H
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ATOM 63 HG2 PRO A 6 1.915 -2.833 -8.124 1.00 0.00 H
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ATOM 64 HG3 PRO A 6 0.480 -3.520 -7.254 1.00 0.00 H
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ATOM 65 HD2 PRO A 6 1.388 -0.592 -7.358 1.00 0.00 H
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ATOM 66 HD3 PRO A 6 -0.283 -1.319 -7.353 1.00 0.00 H
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ATOM 67 N ARG A 7 2.876 -0.792 -3.748 1.00 0.00 N
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ATOM 68 CA ARG A 7 3.881 -0.354 -2.810 1.00 0.00 C
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ATOM 69 C ARG A 7 3.242 0.142 -1.544 1.00 0.00 C
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ATOM 70 O ARG A 7 3.931 0.419 -0.563 1.00 0.00 O
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ATOM 71 CB ARG A 7 4.727 0.806 -3.373 1.00 0.00 C
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ATOM 72 CG ARG A 7 5.420 0.463 -4.704 1.00 0.00 C
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ATOM 73 CD ARG A 7 6.239 1.631 -5.272 1.00 0.00 C
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ATOM 74 NE ARG A 7 5.309 2.784 -5.532 1.00 0.00 N
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ATOM 75 CZ ARG A 7 4.810 3.104 -6.765 1.00 0.00 C
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ATOM 76 NH1 ARG A 7 5.159 2.401 -7.881 1.00 0.00 N
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ATOM 77 NH2 ARG A 7 3.937 4.150 -6.877 1.00 0.00 N
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ATOM 78 H ARG A 7 2.656 -0.159 -4.486 1.00 0.00 H
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ATOM 79 HA ARG A 7 4.521 -1.193 -2.570 1.00 0.00 H
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ATOM 80 HB2 ARG A 7 4.072 1.693 -3.519 1.00 0.00 H
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ATOM 81 HB3 ARG A 7 5.510 1.086 -2.632 1.00 0.00 H
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ATOM 82 HG2 ARG A 7 6.104 -0.398 -4.536 1.00 0.00 H
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ATOM 83 HG3 ARG A 7 4.669 0.152 -5.463 1.00 0.00 H
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ATOM 84 HD2 ARG A 7 6.992 1.968 -4.528 1.00 0.00 H
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ATOM 85 HD3 ARG A 7 6.764 1.336 -6.205 1.00 0.00 H
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ATOM 86 HE ARG A 7 4.966 3.287 -4.737 1.00 0.00 H
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ATOM 87 HH11 ARG A 7 5.799 1.636 -7.810 1.00 0.00 H
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ATOM 88 HH12 ARG A 7 4.780 2.654 -8.771 1.00 0.00 H
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ATOM 89 HH21 ARG A 7 3.666 4.664 -6.064 1.00 0.00 H
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ATOM 90 HH22 ARG A 7 3.554 4.388 -7.769 1.00 0.00 H
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ATOM 91 N CYS A 8 1.903 0.276 -1.553 1.00 0.00 N
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ATOM 92 CA CYS A 8 1.126 0.661 -0.403 1.00 0.00 C
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ATOM 93 C CYS A 8 0.245 -0.510 -0.048 1.00 0.00 C
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ATOM 94 O CYS A 8 -0.025 -0.752 1.123 1.00 0.00 O
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ATOM 95 CB CYS A 8 0.293 1.936 -0.696 1.00 0.00 C
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ATOM 96 SG CYS A 8 -0.371 2.802 0.774 1.00 0.00 S
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ATOM 97 H CYS A 8 1.400 0.100 -2.401 1.00 0.00 H
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ATOM 98 HA CYS A 8 1.786 0.852 0.433 1.00 0.00 H
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ATOM 99 HB2 CYS A 8 0.976 2.654 -1.201 1.00 0.00 H
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ATOM 100 HB3 CYS A 8 -0.504 1.696 -1.427 1.00 0.00 H
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ATOM 101 N ALA A 9 -0.211 -1.296 -1.053 1.00 0.00 N
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ATOM 102 CA ALA A 9 -1.206 -2.344 -0.934 1.00 0.00 C
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ATOM 103 C ALA A 9 -0.927 -3.383 0.107 1.00 0.00 C
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ATOM 104 O ALA A 9 -1.858 -3.946 0.670 1.00 0.00 O
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ATOM 105 CB ALA A 9 -1.441 -3.097 -2.257 1.00 0.00 C
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ATOM 106 H ALA A 9 -0.056 -1.027 -2.012 1.00 0.00 H
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ATOM 107 HA ALA A 9 -2.123 -1.848 -0.658 1.00 0.00 H
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ATOM 108 HB1 ALA A 9 -0.528 -3.648 -2.568 1.00 0.00 H
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ATOM 109 HB2 ALA A 9 -1.721 -2.383 -3.060 1.00 0.00 H
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ATOM 110 HB3 ALA A 9 -2.275 -3.825 -2.152 1.00 0.00 H
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ATOM 111 N TRP A 10 0.355 -3.647 0.422 1.00 0.00 N
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ATOM 112 CA TRP A 10 0.758 -4.587 1.450 1.00 0.00 C
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ATOM 113 C TRP A 10 0.380 -4.101 2.831 1.00 0.00 C
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ATOM 114 O TRP A 10 0.215 -4.898 3.750 1.00 0.00 O
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ATOM 115 CB TRP A 10 2.287 -4.867 1.438 1.00 0.00 C
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ATOM 116 CG TRP A 10 3.167 -3.634 1.565 1.00 0.00 C
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ATOM 117 CD1 TRP A 10 3.423 -2.685 0.621 1.00 0.00 C
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ATOM 118 CD2 TRP A 10 3.825 -3.196 2.767 1.00 0.00 C
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ATOM 119 NE1 TRP A 10 4.188 -1.678 1.148 1.00 0.00 N
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ATOM 120 CE2 TRP A 10 4.468 -1.977 2.462 1.00 0.00 C
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ATOM 121 CE3 TRP A 10 3.891 -3.745 4.044 1.00 0.00 C
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ATOM 122 CZ2 TRP A 10 5.200 -1.293 3.427 1.00 0.00 C
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ATOM 123 CZ3 TRP A 10 4.619 -3.049 5.020 1.00 0.00 C
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ATOM 124 CH2 TRP A 10 5.266 -1.842 4.715 1.00 0.00 C
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ATOM 125 H TRP A 10 1.090 -3.173 -0.054 1.00 0.00 H
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ATOM 126 HA TRP A 10 0.232 -5.515 1.271 1.00 0.00 H
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ATOM 127 HB2 TRP A 10 2.533 -5.581 2.255 1.00 0.00 H
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ATOM 128 HB3 TRP A 10 2.538 -5.363 0.476 1.00 0.00 H
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ATOM 129 HD1 TRP A 10 3.032 -2.697 -0.383 1.00 0.00 H
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ATOM 130 HE1 TRP A 10 4.351 -0.826 0.666 1.00 0.00 H
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ATOM 131 HE3 TRP A 10 3.392 -4.668 4.297 1.00 0.00 H
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ATOM 132 HZ2 TRP A 10 5.697 -0.360 3.211 1.00 0.00 H
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ATOM 133 HZ3 TRP A 10 4.683 -3.451 6.021 1.00 0.00 H
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ATOM 134 HH2 TRP A 10 5.821 -1.326 5.484 1.00 0.00 H
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ATOM 135 N ARG A 11 0.232 -2.767 3.003 1.00 0.00 N
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ATOM 136 CA ARG A 11 -0.093 -2.147 4.265 1.00 0.00 C
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ATOM 137 C ARG A 11 -1.579 -2.253 4.468 1.00 0.00 C
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ATOM 138 O ARG A 11 -2.075 -2.302 5.590 1.00 0.00 O
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ATOM 139 CB ARG A 11 0.257 -0.638 4.286 1.00 0.00 C
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ATOM 140 CG ARG A 11 1.696 -0.325 3.841 1.00 0.00 C
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ATOM 141 CD ARG A 11 1.942 1.181 3.672 1.00 0.00 C
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ATOM 142 NE ARG A 11 3.212 1.380 2.899 1.00 0.00 N
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ATOM 143 CZ ARG A 11 3.619 2.607 2.450 1.00 0.00 C
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ATOM 144 NH1 ARG A 11 2.916 3.736 2.757 1.00 0.00 N
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ATOM 145 NH2 ARG A 11 4.745 2.700 1.683 1.00 0.00 N
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ATOM 146 H ARG A 11 0.337 -2.126 2.232 1.00 0.00 H
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ATOM 147 HA ARG A 11 0.431 -2.675 5.049 1.00 0.00 H
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ATOM 148 HB2 ARG A 11 -0.424 -0.093 3.592 1.00 0.00 H
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ATOM 149 HB3 ARG A 11 0.089 -0.233 5.308 1.00 0.00 H
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ATOM 150 HG2 ARG A 11 2.418 -0.755 4.568 1.00 0.00 H
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ATOM 151 HG3 ARG A 11 1.874 -0.816 2.857 1.00 0.00 H
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ATOM 152 HD2 ARG A 11 1.111 1.634 3.090 1.00 0.00 H
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ATOM 153 HD3 ARG A 11 2.030 1.684 4.658 1.00 0.00 H
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ATOM 154 HE ARG A 11 3.748 0.573 2.648 1.00 0.00 H
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ATOM 155 HH11 ARG A 11 2.096 3.674 3.326 1.00 0.00 H
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ATOM 156 HH12 ARG A 11 3.229 4.627 2.429 1.00 0.00 H
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ATOM 157 HH21 ARG A 11 5.242 1.871 1.427 1.00 0.00 H
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ATOM 158 HH22 ARG A 11 5.058 3.591 1.351 1.00 0.00 H
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ATOM 159 N CYS A 12 -2.314 -2.271 3.337 1.00 0.00 N
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ATOM 160 CA CYS A 12 -3.747 -2.410 3.305 1.00 0.00 C
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ATOM 161 C CYS A 12 -4.071 -3.906 3.495 1.00 0.00 C
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ATOM 162 O CYS A 12 -4.820 -4.275 4.405 1.00 0.00 O
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ATOM 163 CB CYS A 12 -4.348 -1.871 1.974 1.00 0.00 C
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ATOM 164 SG CYS A 12 -6.156 -2.059 1.815 1.00 0.00 S
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ATOM 165 H CYS A 12 -1.848 -2.268 2.455 1.00 0.00 H
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ATOM 166 HA CYS A 12 -4.165 -1.863 4.139 1.00 0.00 H
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ATOM 167 HB2 CYS A 12 -4.083 -0.793 1.899 1.00 0.00 H
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ATOM 168 HB3 CYS A 12 -3.862 -2.393 1.124 1.00 0.00 H
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TER
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END

‎channel/2_restraints.list

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R A.ALA.9
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R C.ASN.9

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