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mittinatten committed Sep 5, 2017
2 parents 968b5d9 + 93a0fd5 commit 4c791a2
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Showing 21 changed files with 729 additions and 1,020 deletions.
431 changes: 215 additions & 216 deletions configure.ac
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53 changes: 19 additions & 34 deletions scripts/rsa/ALA.pdb
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Original file line number Diff line number Diff line change
@@ -1,34 +1,19 @@
ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N
ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H
ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H
ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H
ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C
ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H
ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C
ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H
ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H
ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H
ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C
ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O
ATOM 13 N ALA A 2 3.328 -0.000 1.549 1.00 0.00 N
ATOM 14 H ALA A 2 3.898 -0.000 0.727 1.00 0.00 H
ATOM 15 CA ALA A 2 3.971 -0.000 2.860 1.00 0.00 C
ATOM 16 HA ALA A 2 3.685 0.896 3.391 1.00 0.00 H
ATOM 17 CB ALA A 2 3.538 -1.234 3.655 1.00 0.00 C
ATOM 18 1HB ALA A 2 3.982 -1.226 4.551 1.00 0.00 H
ATOM 19 2HB ALA A 2 2.545 -1.221 3.775 1.00 0.00 H
ATOM 20 3HB ALA A 2 3.803 -2.060 3.158 1.00 0.00 H
ATOM 21 C ALA A 2 5.485 -0.000 2.725 1.00 0.00 C
ATOM 22 O ALA A 2 6.035 -0.000 1.625 1.00 0.00 O
ATOM 23 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N
ATOM 24 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H
ATOM 25 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C
ATOM 26 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H
ATOM 27 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C
ATOM 28 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H
ATOM 29 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H
ATOM 30 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H
ATOM 31 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C
ATOM 32 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O
ATOM 33 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O
TER 34 ALA A 3
REMARK GENERATED USING QUANTA FOR NACCESS
REMARK AUTHOR SIMON HUBBARD
ATOM 1 N ALA S 1 0.000 0.000 0.000 1.00 0.00 N
ATOM 2 CA ALA S 1 1.470 0.000 0.000 1.00 0.00 C
ATOM 3 C ALA S 1 2.028 1.409 0.000 1.00 0.00 C
ATOM 4 O ALA S 1 1.592 2.291 -0.730 1.00 0.00 O
ATOM 5 CB ALA S 1 1.951 -0.742 -1.248 1.00 0.00 C
ATOM 6 N ALA S 2 3.029 1.594 0.863 1.00 0.00 N
ATOM 7 CA ALA S 2 3.628 2.924 0.930 1.00 0.00 C
ATOM 8 C ALA S 2 5.135 2.883 1.077 1.00 0.00 C
ATOM 9 O ALA S 2 5.701 2.131 1.861 1.00 0.00 O
ATOM 10 CB ALA S 2 3.015 3.651 2.128 1.00 0.00 C
ATOM 11 N ALA S 3 5.780 3.736 0.278 1.00 0.00 N
ATOM 12 CA ALA S 3 7.237 3.764 0.353 1.00 0.00 C
ATOM 13 C ALA S 3 7.803 5.167 0.269 1.00 0.00 C
ATOM 14 O ALA S 3 8.338 5.522 -0.779 1.00 0.00 O
ATOM 15 CB ALA S 3 7.779 2.922 -0.804 1.00 0.00 C
ATOM 16 OXT ALA S 3 7.706 5.898 1.254 1.00 0.00 O1-
END
83 changes: 35 additions & 48 deletions scripts/rsa/ARG.pdb
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Original file line number Diff line number Diff line change
@@ -1,48 +1,35 @@
ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N
ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H
ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H
ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H
ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C
ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H
ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C
ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H
ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H
ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H
ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C
ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O
ATOM 13 N ARG A 2 3.328 -0.000 1.549 1.00 0.00 N
ATOM 14 H ARG A 2 3.898 -0.000 0.727 1.00 0.00 H
ATOM 15 CA ARG A 2 3.971 -0.000 2.860 1.00 0.00 C
ATOM 16 HA ARG A 2 3.685 0.896 3.391 1.00 0.00 H
ATOM 17 CB ARG A 2 3.538 -1.234 3.655 1.00 0.00 C
ATOM 18 1HB ARG A 2 2.544 -1.201 3.762 1.00 0.00 H
ATOM 19 2HB ARG A 2 3.813 -2.046 3.141 1.00 0.00 H
ATOM 20 CG ARG A 2 4.160 -1.318 5.039 1.00 0.00 C
ATOM 21 1HG ARG A 2 5.155 -1.351 4.944 1.00 0.00 H
ATOM 22 2HG ARG A 2 3.891 -0.509 5.563 1.00 0.00 H
ATOM 23 CD ARG A 2 3.697 -2.560 5.783 1.00 0.00 C
ATOM 24 1HD ARG A 2 2.702 -2.526 5.879 1.00 0.00 H
ATOM 25 2HD ARG A 2 3.965 -3.368 5.260 1.00 0.00 H
ATOM 26 NE ARG A 2 4.294 -2.640 7.113 1.00 0.00 N
ATOM 27 HE ARG A 2 4.912 -1.892 7.355 1.00 0.00 H
ATOM 28 CZ ARG A 2 4.066 -3.622 7.981 1.00 0.00 C
ATOM 29 NH1 ARG A 2 4.658 -3.608 9.172 1.00 0.00 N
ATOM 30 1HH1 ARG A 2 4.486 -4.346 9.824 1.00 0.00 H
ATOM 31 2HH1 ARG A 2 5.276 -2.860 9.414 1.00 0.00 H
ATOM 32 NH2 ARG A 2 3.245 -4.617 7.659 1.00 0.00 N
ATOM 33 1HH2 ARG A 2 2.799 -4.627 6.763 1.00 0.00 H
ATOM 34 2HH2 ARG A 2 3.073 -5.355 8.311 1.00 0.00 H
ATOM 35 C ARG A 2 5.485 -0.000 2.725 1.00 0.00 C
ATOM 36 O ARG A 2 6.035 -0.000 1.625 1.00 0.00 O
ATOM 37 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N
ATOM 38 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H
ATOM 39 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C
ATOM 40 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H
ATOM 41 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C
ATOM 42 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H
ATOM 43 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H
ATOM 44 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H
ATOM 45 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C
ATOM 46 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O
ATOM 47 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O
TER 48 ALA A 3
REMARK GENERATED USING QUANTA FOR NACCESS
REMARK AUTHOR SIMON HUBBARD
ATOM 1 N ALA S 1 0.000 0.000 0.000 1.00 0.00 N
ATOM 2 CA ALA S 1 1.470 0.000 0.000 1.00 0.00 C
ATOM 3 C ALA S 1 2.028 1.409 0.000 1.00 0.00 C
ATOM 4 O ALA S 1 1.592 2.291 -0.730 1.00 0.00 O
ATOM 5 CB ALA S 1 1.951 -0.742 -1.248 1.00 0.00 C
ATOM 6 HT1 ALA S 1 -0.347 -0.981 0.000 1.00 0.00 H
ATOM 7 HT2 ALA S 1 -0.347 0.490 0.849 1.00 0.00 H
ATOM 8 HT3 ALA S 1 -0.347 0.490 -0.849 1.00 0.00 H
ATOM 9 N ARG S 2 3.029 1.594 0.863 1.00 0.00 N
ATOM 10 CA ARG S 2 3.628 2.924 0.930 1.00 0.00 C
ATOM 11 C ARG S 2 5.135 2.883 1.077 1.00 0.00 C
ATOM 12 O ARG S 2 5.701 2.131 1.861 1.00 0.00 O
ATOM 13 CB ARG S 2 3.015 3.651 2.128 1.00 0.00 C
ATOM 14 CG ARG S 2 3.569 5.066 2.301 1.00 0.00 C
ATOM 15 CD ARG S 2 2.956 5.793 3.500 1.00 0.00 C
ATOM 16 NE ARG S 2 3.507 7.138 3.634 1.00 0.00 N
ATOM 17 CZ ARG S 2 3.061 7.891 4.642 1.00 0.00 C
ATOM 18 H ARG S 2 3.363 0.853 1.446 1.00 0.00 H
ATOM 19 HE ARG S 2 4.194 7.487 2.997 1.00 0.00 H
ATOM 20 HH1 ARG S 2 3.197 9.689 5.564 1.00 0.00 H
ATOM 21 HH1 ARG S 2 4.218 9.487 4.180 1.00 0.00 H
ATOM 22 HH2 ARG S 2 1.814 7.973 6.235 1.00 0.00 H
ATOM 23 HH2 ARG S 2 1.795 6.481 5.354 1.00 0.00 H
ATOM 24 N ALA S 3 5.780 3.736 0.278 1.00 0.00 N
ATOM 25 CA ALA S 3 7.237 3.764 0.353 1.00 0.00 C
ATOM 26 C ALA S 3 7.803 5.167 0.269 1.00 0.00 C
ATOM 27 O ALA S 3 8.338 5.522 -0.779 1.00 0.00 O
ATOM 28 CB ALA S 3 7.779 2.922 -0.804 1.00 0.00 C
ATOM 29 OXT ALA S 3 7.706 5.898 1.254 1.00 0.00 O1-
ATOM 30 H ALA S 3 5.288 4.338 -0.352 1.00 0.00 H
ATOM 31 NH2 ARG S 2 3.531 9.124 4.809 1.00 0.00 1 N
ATOM 32 NH1 ARG S 2 2.148 7.409 5.480 1.00 0.00 2 N
END
67 changes: 29 additions & 38 deletions scripts/rsa/ASN.pdb
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Original file line number Diff line number Diff line change
@@ -1,38 +1,29 @@
ATOM 1 N ALA A 1 0.000 0.000 0.000 1.00 0.00 N
ATOM 2 1H ALA A 1 -0.333 0.000 0.943 1.00 0.00 H
ATOM 3 2H ALA A 1 -0.333 -0.816 -0.471 1.00 0.00 H
ATOM 4 3H ALA A 1 -0.333 0.816 -0.471 1.00 0.00 H
ATOM 5 CA ALA A 1 1.460 0.000 0.000 1.00 0.00 C
ATOM 6 HA ALA A 1 1.812 -0.896 -0.490 1.00 0.00 H
ATOM 7 CB ALA A 1 1.983 1.234 -0.738 1.00 0.00 C
ATOM 8 1HB ALA A 1 2.983 1.226 -0.734 1.00 0.00 H
ATOM 9 2HB ALA A 1 1.654 1.221 -1.683 1.00 0.00 H
ATOM 10 3HB ALA A 1 1.654 2.060 -0.281 1.00 0.00 H
ATOM 11 C ALA A 1 2.005 -0.000 1.419 1.00 0.00 C
ATOM 12 O ALA A 1 1.259 0.000 2.397 1.00 0.00 O
ATOM 13 N ASN A 2 3.328 -0.000 1.549 1.00 0.00 N
ATOM 14 H ASN A 2 3.898 -0.000 0.727 1.00 0.00 H
ATOM 15 CA ASN A 2 3.971 -0.000 2.860 1.00 0.00 C
ATOM 16 HA ASN A 2 3.685 0.896 3.391 1.00 0.00 H
ATOM 17 CB ASN A 2 3.538 -1.234 3.655 1.00 0.00 C
ATOM 18 1HB ASN A 2 2.544 -1.205 3.765 1.00 0.00 H
ATOM 19 2HB ASN A 2 3.811 -2.049 3.145 1.00 0.00 H
ATOM 20 CG ASN A 2 4.174 -1.293 5.034 1.00 0.00 C
ATOM 21 OD1 ASN A 2 3.931 -2.222 5.802 1.00 0.00 O
ATOM 22 ND2 ASN A 2 4.996 -0.301 5.363 1.00 0.00 N
ATOM 23 1HD2 ASN A 2 5.172 0.440 4.713 1.00 0.00 H
ATOM 24 2HD2 ASN A 2 5.440 -0.295 6.259 1.00 0.00 H
ATOM 25 C ASN A 2 5.485 -0.000 2.725 1.00 0.00 C
ATOM 26 O ASN A 2 6.035 -0.000 1.625 1.00 0.00 O
ATOM 27 N ALA A 3 6.184 0.000 3.856 1.00 0.00 N
ATOM 28 H ALA A 3 5.696 0.000 4.730 1.00 0.00 H
ATOM 29 CA ALA A 3 7.644 0.000 3.856 1.00 0.00 C
ATOM 30 HA ALA A 3 7.995 -0.896 3.366 1.00 0.00 H
ATOM 31 CB ALA A 3 8.167 1.234 3.118 1.00 0.00 C
ATOM 32 1HB ALA A 3 9.167 1.226 3.123 1.00 0.00 H
ATOM 33 2HB ALA A 3 7.838 1.221 2.174 1.00 0.00 H
ATOM 34 3HB ALA A 3 7.838 2.060 3.575 1.00 0.00 H
ATOM 35 C ALA A 3 8.188 0.000 5.275 1.00 0.00 C
ATOM 36 O ALA A 3 7.443 0.000 6.254 1.00 0.00 O
ATOM 37 OXT ALA A 3 9.397 0.000 5.504 1.00 0.00 O
TER 38 ALA A 3
REMARK GENERATED USING QUANTA FOR NACCESS
REMARK AUTHOR SIMON HUBBARD
ATOM 1 N ALA S 1 0.000 0.000 0.000 1.00 0.00 N
ATOM 2 CA ALA S 1 1.470 0.000 0.000 1.00 0.00 C
ATOM 3 C ALA S 1 2.028 1.409 0.000 1.00 0.00 C
ATOM 4 O ALA S 1 1.592 2.291 -0.730 1.00 0.00 O
ATOM 5 CB ALA S 1 1.951 -0.742 -1.248 1.00 0.00 C
ATOM 6 HT1 ALA S 1 -0.347 -0.981 0.000 1.00 0.00 H
ATOM 7 HT2 ALA S 1 -0.347 0.490 0.849 1.00 0.00 H
ATOM 8 HT3 ALA S 1 -0.347 0.490 -0.849 1.00 0.00 H
ATOM 9 N ASN S 2 3.029 1.594 0.863 1.00 0.00 N
ATOM 10 CA ASN S 2 3.628 2.924 0.930 1.00 0.00 C
ATOM 11 C ASN S 2 5.135 2.883 1.077 1.00 0.00 C
ATOM 12 O ASN S 2 5.701 2.131 1.861 1.00 0.00 O
ATOM 13 CB ASN S 2 3.015 3.651 2.128 1.00 0.00 C
ATOM 14 CG ASN S 2 3.609 5.040 2.235 1.00 0.00 C
ATOM 15 ND2 ASN S 2 4.499 5.322 1.281 1.00 0.00 N
ATOM 16 OD1 ASN S 2 3.296 5.826 3.121 1.00 0.00 O
ATOM 17 H ASN S 2 3.363 0.853 1.446 1.00 0.00 H
ATOM 18 HD2 ASN S 2 4.726 4.650 0.576 1.00 0.00 H
ATOM 19 HD2 ASN S 2 4.957 6.211 1.252 1.00 0.00 H
ATOM 20 N ALA S 3 5.780 3.736 0.278 1.00 0.00 N
ATOM 21 CA ALA S 3 7.237 3.764 0.353 1.00 0.00 C
ATOM 22 C ALA S 3 7.803 5.167 0.269 1.00 0.00 C
ATOM 23 O ALA S 3 8.338 5.522 -0.779 1.00 0.00 O
ATOM 24 CB ALA S 3 7.779 2.922 -0.804 1.00 0.00 C
ATOM 25 OXT ALA S 3 7.706 5.898 1.254 1.00 0.00 O1-
ATOM 26 H ALA S 3 5.288 4.338 -0.352 1.00 0.00 H
END

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