From f71fdb6f83dfeeb61d6843553879f7d562ea405d Mon Sep 17 00:00:00 2001 From: tcofoegbu Date: Tue, 28 Mar 2017 18:12:43 +0100 Subject: [PATCH] JAL-2136 fixed failing unit test for Phyre2Client --- .../phyre2results/56da5616b4559c93/d1a70a_.fasta | 6 + .../phyre2results/56da5616b4559c93/d1a70a_.pdb | 716 ++++++++++++++++++++ src/jalview/ws/phyre2/Phyre2Client.java | 5 + test/jalview/ws/phyre2/Phyre2ClientTest.java | 10 +- 4 files changed, 736 insertions(+), 1 deletion(-) create mode 100644 examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.fasta create mode 100644 examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.pdb diff --git a/examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.fasta b/examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.fasta new file mode 100644 index 0000000..852c8d1 --- /dev/null +++ b/examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.fasta @@ -0,0 +1,6 @@ +>O80429_MAIZE/13-139 +APPPCFSSPLRLRVAVAKPLAAPMRRQLLRAQATYNVKLITPEGEVELQVPDDVYILDFAEEEGIDLPFSCRAGSCSSCAGKVVSGSVDQSDQSFLNDNQ +VADGWVLTCAAYPTSDVVIETHKEDDL +>d1a70a_/33-127 +--------------------------------AAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQ +IDEGWVLTCAAYPVSDVTIETHKKEEL diff --git a/examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.pdb b/examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.pdb new file mode 100644 index 0000000..2f72020 --- /dev/null +++ b/examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.pdb @@ -0,0 +1,716 @@ +ATOM 1 N ALA 33 -3.158 2.556 5.634 1.00 64.26 N +ATOM 2 CA ALA 33 -3.827 3.747 6.121 1.00 56.75 C +ATOM 3 C ALA 33 -5.273 3.645 5.716 1.00 52.65 C +ATOM 4 O ALA 33 -5.974 3.001 6.455 1.00 48.15 O +ATOM 5 CB ALA 33 -3.790 3.731 7.639 1.00 57.60 C +ATOM 6 N THR 34 -5.680 4.163 4.552 1.00 44.72 N +ATOM 7 CA THR 34 -7.062 4.056 4.098 1.00 39.74 C +ATOM 8 C THR 34 -7.045 3.803 2.605 1.00 38.97 C +ATOM 9 O THR 34 -6.081 4.139 1.892 1.00 35.65 O +ATOM 10 CB THR 34 -7.806 5.316 4.446 1.00 39.07 C +ATOM 11 OG1 THR 34 -7.243 6.422 3.756 1.00 0.00 O +ATOM 12 CG2 THR 34 -7.711 5.560 5.962 1.00 0.00 C +ATOM 13 N TYR 35 -8.098 3.215 2.080 1.00 35.77 N +ATOM 14 CA TYR 35 -8.011 2.902 0.673 1.00 34.41 C +ATOM 15 C TYR 35 -9.319 3.197 -0.000 1.00 33.59 C +ATOM 16 O TYR 35 -10.324 3.488 0.655 1.00 31.95 O +ATOM 17 CB TYR 35 -7.566 1.437 0.328 1.00 39.83 C +ATOM 18 CG TYR 35 -6.305 0.930 1.027 1.00 0.00 C +ATOM 19 CD1 TYR 35 -5.052 1.174 0.462 1.00 0.00 C +ATOM 20 CD2 TYR 35 -6.407 0.198 2.220 1.00 0.00 C +ATOM 21 CE1 TYR 35 -3.897 0.693 1.088 1.00 0.00 C +ATOM 22 CE2 TYR 35 -5.251 -0.283 2.848 1.00 0.00 C +ATOM 23 CZ TYR 35 -3.997 -0.034 2.280 1.00 0.00 C +ATOM 24 OH TYR 35 -2.871 -0.498 2.883 1.00 0.00 O +ATOM 25 N ASN 36 -9.270 3.126 -1.300 1.00 25.97 N +ATOM 26 CA ASN 36 -10.435 3.443 -2.099 1.00 26.02 C +ATOM 27 C ASN 36 -11.229 2.188 -2.436 1.00 27.15 C +ATOM 28 O ASN 36 -10.720 1.244 -3.062 1.00 29.78 O +ATOM 29 CB ASN 36 -10.020 4.142 -3.382 1.00 28.74 C +ATOM 30 CG ASN 36 -11.284 4.570 -4.114 1.00 0.00 C +ATOM 31 OD1 ASN 36 -12.347 3.977 -3.942 1.00 0.00 O +ATOM 32 ND2 ASN 36 -11.236 5.624 -4.973 1.00 0.00 N +ATOM 33 N VAL 37 -12.478 2.215 -2.005 1.00 25.81 N +ATOM 34 CA VAL 37 -13.396 1.113 -2.265 1.00 21.97 C +ATOM 35 C VAL 37 -14.365 1.476 -3.331 1.00 24.32 C +ATOM 36 O VAL 37 -15.039 2.482 -3.111 1.00 28.20 O +ATOM 37 CB VAL 37 -14.180 0.700 -1.019 1.00 26.13 C +ATOM 38 CG1 VAL 37 -15.212 -0.400 -1.313 1.00 0.00 C +ATOM 39 CG2 VAL 37 -13.285 0.136 0.084 1.00 0.00 C +ATOM 40 N LYS 38 -14.479 0.709 -4.439 1.00 23.42 N +ATOM 41 CA LYS 38 -15.559 0.963 -5.404 1.00 22.77 C +ATOM 42 C LYS 38 -16.607 -0.177 -5.249 1.00 27.61 C +ATOM 43 O LYS 38 -16.285 -1.361 -5.367 1.00 28.00 O +ATOM 44 CB LYS 38 -14.988 0.933 -6.819 1.00 26.23 C +ATOM 45 CG LYS 38 -16.019 1.262 -7.900 1.00 0.00 C +ATOM 46 CD LYS 38 -15.459 1.197 -9.323 1.00 0.00 C +ATOM 47 CE LYS 38 -16.492 1.521 -10.404 1.00 0.00 C +ATOM 48 NZ LYS 38 -15.859 1.464 -11.741 1.00 0.00 N +ATOM 49 N LEU 39 -17.868 0.080 -4.969 1.00 20.82 N +ATOM 50 CA LEU 39 -18.815 -1.014 -4.906 1.00 18.17 C +ATOM 51 C LEU 39 -19.733 -0.869 -6.125 1.00 26.80 C +ATOM 52 O LEU 39 -20.306 0.190 -6.400 1.00 31.28 O +ATOM 53 CB LEU 39 -19.746 -0.918 -3.644 1.00 24.27 C +ATOM 54 CG LEU 39 -19.043 -0.993 -2.248 1.00 0.00 C +ATOM 55 CD1 LEU 39 -20.008 -0.652 -1.075 1.00 0.00 C +ATOM 56 CD2 LEU 39 -18.226 -2.309 -2.064 1.00 0.00 C +ATOM 57 N ILE 40 -19.957 -1.949 -6.800 1.00 24.64 N +ATOM 58 CA ILE 40 -20.883 -2.073 -7.931 1.00 24.53 C +ATOM 59 C ILE 40 -22.161 -2.653 -7.366 1.00 25.60 C +ATOM 60 O ILE 40 -22.195 -3.884 -7.156 1.00 24.85 O +ATOM 61 CB ILE 40 -20.321 -3.008 -9.045 1.00 26.13 C +ATOM 62 CG1 ILE 40 -18.978 -2.532 -9.624 1.00 0.00 C +ATOM 63 CG2 ILE 40 -21.255 -3.148 -10.258 1.00 0.00 C +ATOM 64 CD1 ILE 40 -18.317 -3.553 -10.548 1.00 0.00 C +ATOM 65 N THR 41 -23.155 -1.762 -7.092 1.00 23.15 N +ATOM 66 CA THR 41 -24.415 -2.258 -6.534 1.00 23.40 C +ATOM 67 C THR 41 -25.492 -2.275 -7.584 1.00 33.13 C +ATOM 68 O THR 41 -25.370 -1.671 -8.655 1.00 31.04 O +ATOM 69 CB THR 41 -24.937 -1.370 -5.431 1.00 29.07 C +ATOM 70 OG1 THR 41 -25.673 -0.302 -6.047 1.00 0.00 O +ATOM 71 CG2 THR 41 -23.770 -0.802 -4.614 1.00 0.00 C +ATOM 72 N PRO 42 -26.574 -2.933 -7.242 1.00 32.74 N +ATOM 73 CA PRO 42 -27.647 -3.068 -8.214 1.00 40.21 C +ATOM 74 C PRO 42 -28.215 -1.786 -8.797 1.00 39.02 C +ATOM 75 O PRO 42 -28.690 -1.716 -9.943 1.00 40.41 O +ATOM 76 CB PRO 42 -28.682 -4.032 -7.585 1.00 40.85 C +ATOM 77 CG PRO 42 -27.988 -4.751 -6.419 1.00 0.00 C +ATOM 78 CD PRO 42 -26.730 -3.933 -6.116 1.00 0.00 C +ATOM 79 N GLU 43 -28.169 -0.777 -7.983 1.00 29.69 N +ATOM 80 CA GLU 43 -28.718 0.477 -8.383 1.00 31.68 C +ATOM 81 C GLU 43 -27.613 1.477 -8.710 1.00 40.26 C +ATOM 82 O GLU 43 -27.861 2.695 -8.741 1.00 32.78 O +ATOM 83 CB GLU 43 -29.619 1.018 -7.240 1.00 35.16 C +ATOM 84 CG GLU 43 -30.829 0.130 -6.944 1.00 0.00 C +ATOM 85 CD GLU 43 -31.624 0.778 -5.819 1.00 0.00 C +ATOM 86 OE1 GLU 43 -31.228 1.890 -5.379 1.00 0.00 O +ATOM 87 OE2 GLU 43 -32.638 0.169 -5.386 1.00 0.00 O +ATOM 88 N GLY 44 -26.355 1.027 -8.834 1.00 29.29 N +ATOM 89 CA GLY 44 -25.327 2.050 -9.095 1.00 27.67 C +ATOM 90 C GLY 44 -23.975 1.906 -8.412 1.00 31.61 C +ATOM 91 O GLY 44 -23.841 1.360 -7.337 1.00 27.16 O +ATOM 92 N GLU 45 -22.925 2.433 -9.021 1.00 27.49 N +ATOM 93 CA GLU 45 -21.583 2.408 -8.438 1.00 28.15 C +ATOM 94 C GLU 45 -21.429 3.481 -7.342 1.00 34.35 C +ATOM 95 O GLU 45 -21.837 4.651 -7.460 1.00 34.29 O +ATOM 96 CB GLU 45 -20.539 2.703 -9.546 1.00 22.27 C +ATOM 97 CG GLU 45 -20.511 1.649 -10.656 1.00 0.00 C +ATOM 98 CD GLU 45 -21.627 1.974 -11.639 1.00 0.00 C +ATOM 99 OE1 GLU 45 -22.349 2.979 -11.404 1.00 0.00 O +ATOM 100 OE2 GLU 45 -21.771 1.220 -12.639 1.00 0.00 O +ATOM 101 N VAL 46 -20.713 3.217 -6.275 1.00 24.93 N +ATOM 102 CA VAL 46 -20.531 4.247 -5.267 1.00 24.17 C +ATOM 103 C VAL 46 -19.071 4.057 -4.783 1.00 35.26 C +ATOM 104 O VAL 46 -18.591 2.922 -4.660 1.00 34.14 O +ATOM 105 CB VAL 46 -21.425 4.020 -4.031 1.00 35.72 C +ATOM 106 CG1 VAL 46 -22.890 3.773 -4.394 1.00 0.00 C +ATOM 107 CG2 VAL 46 -20.994 2.804 -3.209 1.00 0.00 C +ATOM 108 N GLU 47 -18.338 5.132 -4.527 1.00 25.56 N +ATOM 109 CA GLU 47 -16.941 5.011 -4.005 1.00 24.81 C +ATOM 110 C GLU 47 -16.825 5.702 -2.643 1.00 28.51 C +ATOM 111 O GLU 47 -17.620 6.566 -2.290 1.00 39.92 O +ATOM 112 CB GLU 47 -15.906 5.710 -4.902 1.00 26.55 C +ATOM 113 CG GLU 47 -16.014 5.407 -6.394 1.00 0.00 C +ATOM 114 CD GLU 47 -15.022 6.241 -7.216 1.00 0.00 C +ATOM 115 OE1 GLU 47 -14.272 7.117 -6.630 1.00 0.00 O +ATOM 116 OE2 GLU 47 -14.937 6.074 -8.490 1.00 0.00 O +ATOM 117 N LEU 48 -15.828 5.337 -1.876 1.00 26.52 N +ATOM 118 CA LEU 48 -15.591 5.964 -0.561 1.00 28.30 C +ATOM 119 C LEU 48 -14.250 5.437 -0.036 1.00 33.00 C +ATOM 120 O LEU 48 -13.812 4.347 -0.419 1.00 30.39 O +ATOM 121 CB LEU 48 -16.731 5.625 0.414 1.00 32.53 C +ATOM 122 CG LEU 48 -16.710 4.174 0.897 1.00 0.00 C +ATOM 123 CD1 LEU 48 -17.599 3.881 2.105 1.00 0.00 C +ATOM 124 CD2 LEU 48 -17.163 3.142 -0.136 1.00 0.00 C +ATOM 125 N GLN 49 -13.612 6.226 0.817 1.00 35.55 N +ATOM 126 CA GLN 49 -12.302 5.848 1.409 1.00 33.09 C +ATOM 127 C GLN 49 -12.530 4.990 2.672 1.00 36.52 C +ATOM 128 O GLN 49 -13.377 5.304 3.514 1.00 34.16 O +ATOM 129 CB GLN 49 -11.502 7.103 1.804 1.00 40.84 C +ATOM 130 CG GLN 49 -11.099 7.990 0.616 1.00 0.00 C +ATOM 131 CD GLN 49 -9.861 7.547 -0.176 1.00 0.00 C +ATOM 132 OE1 GLN 49 -8.742 7.595 0.337 1.00 0.00 O +ATOM 133 NE2 GLN 49 -10.001 7.114 -1.416 1.00 0.00 N +ATOM 134 N VAL 50 -11.763 3.901 2.805 1.00 32.45 N +ATOM 135 CA VAL 50 -11.918 2.970 3.961 1.00 34.72 C +ATOM 136 C VAL 50 -10.602 2.662 4.617 1.00 34.29 C +ATOM 137 O VAL 50 -9.668 2.159 4.011 1.00 31.05 O +ATOM 138 CB VAL 50 -12.567 1.664 3.484 1.00 29.02 C +ATOM 139 CG1 VAL 50 -12.745 0.629 4.597 1.00 0.00 C +ATOM 140 CG2 VAL 50 -13.964 1.858 2.891 1.00 0.00 C +ATOM 141 N PRO 51 -10.583 2.969 5.910 1.00 33.32 N +ATOM 142 CA PRO 51 -9.428 2.717 6.757 1.00 32.10 C +ATOM 143 C PRO 51 -9.247 1.219 6.827 1.00 40.78 C +ATOM 144 O PRO 51 -10.219 0.461 6.847 1.00 36.47 O +ATOM 145 CB PRO 51 -9.757 3.272 8.148 1.00 34.58 C +ATOM 146 CG PRO 51 -11.059 4.047 7.999 1.00 0.00 C +ATOM 147 CD PRO 51 -11.630 3.743 6.606 1.00 0.00 C +ATOM 148 N ASP 52 -7.974 0.816 6.832 1.00 34.47 N +ATOM 149 CA ASP 52 -7.563 -0.567 6.835 1.00 33.10 C +ATOM 150 C ASP 52 -7.968 -1.296 8.097 1.00 37.33 C +ATOM 151 O ASP 52 -7.792 -2.516 8.170 1.00 33.51 O +ATOM 152 CB ASP 52 -6.122 -0.810 6.352 1.00 44.18 C +ATOM 153 CG ASP 52 -5.067 -0.358 7.313 1.00 0.00 C +ATOM 154 OD1 ASP 52 -5.322 0.289 8.325 1.00 0.00 O +ATOM 155 OD2 ASP 52 -3.874 -0.806 6.968 1.00 0.00 O +ATOM 156 N ASP 53 -8.496 -0.502 9.049 1.00 35.64 N +ATOM 157 CA ASP 53 -8.950 -1.108 10.276 1.00 40.82 C +ATOM 158 C ASP 53 -10.437 -1.073 10.422 1.00 45.13 C +ATOM 159 O ASP 53 -10.902 -1.122 11.552 1.00 45.86 O +ATOM 160 CB ASP 53 -8.189 -0.774 11.585 1.00 39.20 C +ATOM 161 CG ASP 53 -8.286 0.649 12.116 1.00 0.00 C +ATOM 162 OD1 ASP 53 -8.770 1.567 11.472 1.00 0.00 O +ATOM 163 OD2 ASP 53 -7.750 0.814 13.322 1.00 0.00 O +ATOM 164 N VAL 54 -11.192 -0.963 9.338 1.00 30.02 N +ATOM 165 CA VAL 54 -12.661 -0.934 9.487 1.00 23.17 C +ATOM 166 C VAL 54 -13.239 -1.867 8.428 1.00 37.42 C +ATOM 167 O VAL 54 -12.747 -1.940 7.265 1.00 29.14 O +ATOM 168 CB VAL 54 -13.127 0.505 9.240 1.00 35.95 C +ATOM 169 CG1 VAL 54 -14.629 0.593 9.090 1.00 0.00 C +ATOM 170 CG2 VAL 54 -12.632 1.489 10.315 1.00 0.00 C +ATOM 171 N TYR 55 -14.218 -2.672 8.817 1.00 31.07 N +ATOM 172 CA TYR 55 -14.796 -3.577 7.850 1.00 23.20 C +ATOM 173 C TYR 55 -15.506 -2.777 6.759 1.00 20.53 C +ATOM 174 O TYR 55 -16.134 -1.725 6.975 1.00 22.64 O +ATOM 175 CB TYR 55 -15.820 -4.509 8.520 1.00 24.89 C +ATOM 176 CG TYR 55 -15.302 -5.492 9.574 1.00 0.00 C +ATOM 177 CD1 TYR 55 -14.300 -6.422 9.288 1.00 0.00 C +ATOM 178 CD2 TYR 55 -15.872 -5.478 10.858 1.00 0.00 C +ATOM 179 CE1 TYR 55 -13.893 -7.305 10.283 1.00 0.00 C +ATOM 180 CE2 TYR 55 -15.581 -6.440 11.816 1.00 0.00 C +ATOM 181 CZ TYR 55 -14.576 -7.349 11.506 1.00 0.00 C +ATOM 182 OH TYR 55 -14.199 -8.247 12.440 1.00 0.00 O +ATOM 183 N ILE 56 -15.475 -3.357 5.557 1.00 26.63 N +ATOM 184 CA ILE 56 -16.136 -2.806 4.372 1.00 23.62 C +ATOM 185 C ILE 56 -17.599 -2.389 4.678 1.00 27.47 C +ATOM 186 O ILE 56 -18.056 -1.278 4.391 1.00 25.11 O +ATOM 187 CB ILE 56 -15.968 -3.743 3.134 1.00 27.34 C +ATOM 188 CG1 ILE 56 -14.467 -3.817 2.827 1.00 0.00 C +ATOM 189 CG2 ILE 56 -16.784 -3.276 1.906 1.00 0.00 C +ATOM 190 CD1 ILE 56 -14.200 -4.300 1.451 1.00 0.00 C +ATOM 191 N LEU 57 -18.383 -3.310 5.252 1.00 21.68 N +ATOM 192 CA LEU 57 -19.770 -3.015 5.521 1.00 23.19 C +ATOM 193 C LEU 57 -19.971 -1.802 6.390 1.00 19.67 C +ATOM 194 O LEU 57 -20.820 -0.929 6.121 1.00 21.97 O +ATOM 195 CB LEU 57 -20.485 -4.325 6.069 1.00 25.03 C +ATOM 196 CG LEU 57 -21.972 -4.164 6.526 1.00 0.00 C +ATOM 197 CD1 LEU 57 -22.982 -3.955 5.361 1.00 0.00 C +ATOM 198 CD2 LEU 57 -22.352 -5.324 7.468 1.00 0.00 C +ATOM 199 N ASP 58 -19.234 -1.789 7.533 1.00 21.80 N +ATOM 200 CA ASP 58 -19.337 -0.660 8.493 1.00 24.22 C +ATOM 201 C ASP 58 -19.017 0.682 7.853 1.00 28.12 C +ATOM 202 O ASP 58 -19.741 1.701 7.996 1.00 26.29 O +ATOM 203 CB ASP 58 -18.324 -0.772 9.656 1.00 26.64 C +ATOM 204 CG ASP 58 -18.577 -1.945 10.614 1.00 0.00 C +ATOM 205 OD1 ASP 58 -19.339 -2.837 10.364 1.00 0.00 O +ATOM 206 OD2 ASP 58 -17.732 -2.063 11.603 1.00 0.00 O +ATOM 207 N PHE 59 -17.904 0.661 7.089 1.00 28.45 N +ATOM 208 CA PHE 59 -17.462 1.882 6.338 1.00 30.31 C +ATOM 209 C PHE 59 -18.547 2.369 5.377 1.00 24.55 C +ATOM 210 O PHE 59 -18.869 3.558 5.342 1.00 26.78 O +ATOM 211 CB PHE 59 -16.117 1.683 5.608 1.00 27.80 C +ATOM 212 CG PHE 59 -15.815 2.945 4.874 1.00 0.00 C +ATOM 213 CD1 PHE 59 -15.281 4.080 5.524 1.00 0.00 C +ATOM 214 CD2 PHE 59 -16.063 3.028 3.491 1.00 0.00 C +ATOM 215 CE1 PHE 59 -14.991 5.280 4.813 1.00 0.00 C +ATOM 216 CE2 PHE 59 -15.783 4.218 2.755 1.00 0.00 C +ATOM 217 CZ PHE 59 -15.246 5.350 3.422 1.00 0.00 C +ATOM 218 N ALA 60 -19.119 1.417 4.616 1.00 21.71 N +ATOM 219 CA ALA 60 -20.193 1.769 3.715 1.00 22.96 C +ATOM 220 C ALA 60 -21.399 2.388 4.450 1.00 31.14 C +ATOM 221 O ALA 60 -22.022 3.385 4.025 1.00 29.37 O +ATOM 222 CB ALA 60 -20.673 0.617 2.846 1.00 30.64 C +ATOM 223 N GLU 61 -21.742 1.785 5.605 1.00 32.57 N +ATOM 224 CA GLU 61 -22.877 2.268 6.400 1.00 33.34 C +ATOM 225 C GLU 61 -22.728 3.726 6.797 1.00 23.91 C +ATOM 226 O GLU 61 -23.674 4.505 6.616 1.00 29.83 O +ATOM 227 CB GLU 61 -23.207 1.300 7.582 1.00 25.60 C +ATOM 228 CG GLU 61 -23.911 0.033 7.044 1.00 0.00 C +ATOM 229 CD GLU 61 -23.781 -1.083 8.047 1.00 0.00 C +ATOM 230 OE1 GLU 61 -23.004 -1.026 8.991 1.00 0.00 O +ATOM 231 OE2 GLU 61 -24.605 -2.060 7.839 1.00 0.00 O +ATOM 232 N GLU 62 -21.528 3.970 7.314 1.00 27.47 N +ATOM 233 CA GLU 62 -21.014 5.283 7.741 1.00 37.83 C +ATOM 234 C GLU 62 -21.129 6.387 6.670 1.00 40.11 C +ATOM 235 O GLU 62 -21.299 7.555 6.966 1.00 39.63 O +ATOM 236 CB GLU 62 -19.560 5.180 8.271 1.00 40.07 C +ATOM 237 CG GLU 62 -19.446 4.385 9.584 1.00 0.00 C +ATOM 238 CD GLU 62 -18.056 4.375 10.148 1.00 0.00 C +ATOM 239 OE1 GLU 62 -17.181 5.141 9.785 1.00 0.00 O +ATOM 240 OE2 GLU 62 -17.842 3.364 10.955 1.00 0.00 O +ATOM 241 N GLU 63 -20.992 5.997 5.410 1.00 38.32 N +ATOM 242 CA GLU 63 -21.145 6.862 4.270 1.00 35.60 C +ATOM 243 C GLU 63 -22.615 6.982 3.857 1.00 52.16 C +ATOM 244 O GLU 63 -22.944 7.708 2.905 1.00 49.05 O +ATOM 245 CB GLU 63 -20.222 6.365 3.122 1.00 32.36 C +ATOM 246 CG GLU 63 -18.731 6.717 3.387 1.00 0.00 C +ATOM 247 CD GLU 63 -18.462 8.195 3.642 1.00 0.00 C +ATOM 248 OE1 GLU 63 -18.962 9.099 2.995 1.00 0.00 O +ATOM 249 OE2 GLU 63 -17.734 8.428 4.711 1.00 0.00 O +ATOM 250 N GLY 64 -23.515 6.238 4.543 1.00 36.45 N +ATOM 251 CA GLY 64 -24.937 6.276 4.234 1.00 31.78 C +ATOM 252 C GLY 64 -25.428 5.318 3.194 1.00 31.69 C +ATOM 253 O GLY 64 -26.474 5.537 2.613 1.00 34.57 O +ATOM 254 N ILE 65 -24.672 4.236 2.937 1.00 35.35 N +ATOM 255 CA ILE 65 -25.020 3.224 1.931 1.00 28.42 C +ATOM 256 C ILE 65 -25.813 2.065 2.554 1.00 33.98 C +ATOM 257 O ILE 65 -25.431 1.549 3.591 1.00 32.45 O +ATOM 258 CB ILE 65 -23.776 2.637 1.270 1.00 31.00 C +ATOM 259 CG1 ILE 65 -22.844 3.690 0.641 1.00 0.00 C +ATOM 260 CG2 ILE 65 -24.064 1.591 0.186 1.00 0.00 C +ATOM 261 CD1 ILE 65 -21.696 2.961 -0.087 1.00 0.00 C +ATOM 262 N ASP 66 -26.879 1.605 1.924 1.00 31.29 N +ATOM 263 CA ASP 66 -27.599 0.476 2.492 1.00 34.35 C +ATOM 264 C ASP 66 -27.189 -0.836 1.833 1.00 43.06 C +ATOM 265 O ASP 66 -27.490 -1.069 0.664 1.00 33.14 O +ATOM 266 CB ASP 66 -29.096 0.692 2.264 1.00 38.16 C +ATOM 267 CG ASP 66 -29.945 -0.361 2.900 1.00 0.00 C +ATOM 268 OD1 ASP 66 -29.512 -1.345 3.458 1.00 0.00 O +ATOM 269 OD2 ASP 66 -31.221 -0.118 2.767 1.00 0.00 O +ATOM 270 N LEU 67 -26.528 -1.709 2.585 1.00 25.84 N +ATOM 271 CA LEU 67 -26.101 -2.999 2.087 1.00 25.49 C +ATOM 272 C LEU 67 -26.839 -4.136 2.844 1.00 30.02 C +ATOM 273 O LEU 67 -27.199 -4.058 4.006 1.00 30.20 O +ATOM 274 CB LEU 67 -24.556 -3.213 2.200 1.00 29.86 C +ATOM 275 CG LEU 67 -23.626 -2.250 1.393 1.00 0.00 C +ATOM 276 CD1 LEU 67 -22.147 -2.710 1.553 1.00 0.00 C +ATOM 277 CD2 LEU 67 -24.030 -2.293 -0.110 1.00 0.00 C +ATOM 278 N PRO 68 -27.032 -5.236 2.236 1.00 24.98 N +ATOM 279 CA PRO 68 -27.679 -6.294 3.032 1.00 27.92 C +ATOM 280 C PRO 68 -26.756 -6.908 4.106 1.00 34.05 C +ATOM 281 O PRO 68 -25.502 -7.130 3.958 1.00 24.43 O +ATOM 282 CB PRO 68 -27.994 -7.407 2.003 1.00 25.14 C +ATOM 283 CG PRO 68 -27.338 -7.028 0.667 1.00 0.00 C +ATOM 284 CD PRO 68 -26.751 -5.641 0.813 1.00 0.00 C +ATOM 285 N PHE 69 -27.430 -7.343 5.170 1.00 24.54 N +ATOM 286 CA PHE 69 -26.728 -8.106 6.181 1.00 24.90 C +ATOM 287 C PHE 69 -27.730 -8.846 7.079 1.00 44.09 C +ATOM 288 O PHE 69 -28.925 -8.562 7.067 1.00 28.24 O +ATOM 289 CB PHE 69 -25.850 -7.343 7.145 1.00 18.81 C +ATOM 290 CG PHE 69 -26.726 -6.402 7.899 1.00 0.00 C +ATOM 291 CD1 PHE 69 -27.310 -6.752 9.136 1.00 0.00 C +ATOM 292 CD2 PHE 69 -26.989 -5.121 7.380 1.00 0.00 C +ATOM 293 CE1 PHE 69 -28.142 -5.843 9.853 1.00 0.00 C +ATOM 294 CE2 PHE 69 -27.819 -4.191 8.077 1.00 0.00 C +ATOM 295 CZ PHE 69 -28.399 -4.557 9.319 1.00 0.00 C +ATOM 296 N SER 70 -27.211 -9.776 7.889 1.00 29.18 N +ATOM 297 CA SER 70 -28.033 -10.456 8.885 1.00 32.26 C +ATOM 298 C SER 70 -27.259 -10.698 10.221 1.00 25.30 C +ATOM 299 O SER 70 -27.485 -9.915 11.172 1.00 25.32 O +ATOM 300 CB SER 70 -28.911 -11.588 8.357 1.00 22.00 C +ATOM 301 OG SER 70 -28.092 -12.695 8.149 1.00 0.00 O +ATOM 302 N CYS 71 -26.378 -11.717 10.225 1.00 23.71 N +ATOM 303 CA CYS 71 -25.645 -12.087 11.433 1.00 26.55 C +ATOM 304 C CYS 71 -24.568 -11.100 11.813 1.00 34.48 C +ATOM 305 O CYS 71 -24.254 -10.962 12.995 1.00 26.18 O +ATOM 306 CB CYS 71 -25.033 -13.523 11.353 1.00 29.83 C +ATOM 307 SG CYS 71 -23.526 -13.614 10.280 1.00 0.00 S +ATOM 308 N ARG 72 -23.947 -10.431 10.795 1.00 24.58 N +ATOM 309 CA ARG 72 -22.834 -9.486 11.103 1.00 28.18 C +ATOM 310 C ARG 72 -21.655 -10.213 11.792 1.00 30.09 C +ATOM 311 O ARG 72 -20.811 -9.542 12.369 1.00 31.35 O +ATOM 312 CB ARG 72 -23.153 -8.125 11.773 1.00 26.06 C +ATOM 313 CG ARG 72 -24.348 -7.401 11.141 1.00 0.00 C +ATOM 314 CD ARG 72 -24.642 -6.052 11.795 1.00 0.00 C +ATOM 315 NE ARG 72 -23.560 -5.037 11.599 1.00 0.00 N +ATOM 316 CZ ARG 72 -23.636 -3.998 10.748 1.00 0.00 C +ATOM 317 NH1 ARG 72 -24.713 -3.768 9.982 1.00 0.00 N +ATOM 318 NH2 ARG 72 -22.566 -3.215 10.705 1.00 0.00 N +ATOM 319 N ALA 73 -21.578 -11.554 11.755 1.00 30.98 N +ATOM 320 CA ALA 73 -20.464 -12.210 12.466 1.00 35.10 C +ATOM 321 C ALA 73 -19.660 -13.118 11.543 1.00 32.60 C +ATOM 322 O ALA 73 -19.122 -14.084 12.036 1.00 33.61 O +ATOM 323 CB ALA 73 -21.033 -13.071 13.589 1.00 32.00 C +ATOM 324 N GLY 74 -19.736 -12.981 10.191 1.00 37.71 N +ATOM 325 CA GLY 74 -19.004 -13.906 9.270 1.00 32.94 C +ATOM 326 C GLY 74 -19.422 -15.397 9.189 1.00 33.79 C +ATOM 327 O GLY 74 -18.639 -16.320 8.796 1.00 27.19 O +ATOM 328 N SER 75 -20.707 -15.653 9.506 1.00 29.21 N +ATOM 329 CA SER 75 -21.016 -17.016 9.448 1.00 27.72 C +ATOM 330 C SER 75 -22.178 -17.289 8.531 1.00 36.35 C +ATOM 331 O SER 75 -22.744 -18.400 8.571 1.00 37.69 O +ATOM 332 CB SER 75 -21.212 -17.525 10.881 1.00 41.18 C +ATOM 333 OG SER 75 -22.429 -17.029 11.343 1.00 0.00 O +ATOM 334 N CYS 76 -22.557 -16.294 7.716 1.00 24.01 N +ATOM 335 CA CYS 76 -23.696 -16.541 6.850 1.00 26.72 C +ATOM 336 C CYS 76 -23.516 -16.048 5.393 1.00 34.67 C +ATOM 337 O CYS 76 -22.425 -15.554 5.125 1.00 30.25 O +ATOM 338 CB CYS 76 -25.005 -15.993 7.471 1.00 22.69 C +ATOM 339 SG CYS 76 -25.400 -14.288 7.163 1.00 0.00 S +ATOM 340 N SER 77 -24.498 -16.228 4.461 1.00 24.73 N +ATOM 341 CA SER 77 -24.289 -15.776 3.072 1.00 26.39 C +ATOM 342 C SER 77 -24.903 -14.398 2.807 1.00 30.37 C +ATOM 343 O SER 77 -24.853 -13.804 1.726 1.00 28.25 O +ATOM 344 CB SER 77 -24.863 -16.794 2.131 1.00 27.38 C +ATOM 345 OG SER 77 -26.291 -16.816 2.355 1.00 0.00 O +ATOM 346 N SER 78 -25.600 -13.858 3.793 1.00 21.91 N +ATOM 347 CA SER 78 -26.314 -12.643 3.524 1.00 21.12 C +ATOM 348 C SER 78 -25.536 -11.468 2.935 1.00 25.42 C +ATOM 349 O SER 78 -26.158 -10.705 2.211 1.00 26.31 O +ATOM 350 CB SER 78 -27.079 -12.095 4.752 1.00 28.46 C +ATOM 351 OG SER 78 -28.065 -13.043 5.092 1.00 0.00 O +ATOM 352 N CYS 79 -24.354 -11.143 3.448 1.00 21.93 N +ATOM 353 CA CYS 79 -23.663 -9.943 3.015 1.00 21.80 C +ATOM 354 C CYS 79 -22.678 -10.263 1.870 1.00 21.02 C +ATOM 355 O CYS 79 -21.720 -9.516 1.636 1.00 23.37 O +ATOM 356 CB CYS 79 -22.837 -9.425 4.207 1.00 20.46 C +ATOM 357 SG CYS 79 -21.591 -10.618 4.716 1.00 0.00 S +ATOM 358 N ALA 80 -22.865 -11.386 1.239 1.00 23.57 N +ATOM 359 CA ALA 80 -21.901 -11.830 0.165 1.00 27.12 C +ATOM 360 C ALA 80 -21.798 -10.837 -1.012 1.00 23.33 C +ATOM 361 O ALA 80 -22.814 -10.308 -1.554 1.00 22.29 O +ATOM 362 CB ALA 80 -22.156 -13.247 -0.364 1.00 23.21 C +ATOM 363 N GLY 81 -20.570 -10.774 -1.462 1.00 26.74 N +ATOM 364 CA GLY 81 -20.183 -10.028 -2.664 1.00 29.02 C +ATOM 365 C GLY 81 -19.125 -10.885 -3.461 1.00 28.23 C +ATOM 366 O GLY 81 -18.619 -11.962 -3.013 1.00 20.19 O +ATOM 367 N LYS 82 -18.712 -10.331 -4.651 1.00 22.94 N +ATOM 368 CA LYS 82 -17.668 -10.976 -5.533 1.00 21.93 C +ATOM 369 C LYS 82 -16.553 -9.879 -5.741 1.00 27.46 C +ATOM 370 O LYS 82 -16.863 -8.707 -6.139 1.00 22.40 O +ATOM 371 CB LYS 82 -18.260 -11.433 -6.896 1.00 22.08 C +ATOM 372 CG LYS 82 -18.874 -12.827 -6.819 1.00 0.00 C +ATOM 373 CD LYS 82 -17.940 -13.985 -7.183 1.00 0.00 C +ATOM 374 CE LYS 82 -18.430 -14.660 -8.465 1.00 0.00 C +ATOM 375 NZ LYS 82 -17.490 -15.574 -9.137 1.00 0.00 N +ATOM 376 N VAL 83 -15.319 -10.230 -5.336 1.00 23.93 N +ATOM 377 CA VAL 83 -14.157 -9.310 -5.456 1.00 22.04 C +ATOM 378 C VAL 83 -13.729 -9.346 -6.974 1.00 26.89 C +ATOM 379 O VAL 83 -13.474 -10.363 -7.636 1.00 26.02 O +ATOM 380 CB VAL 83 -13.047 -9.897 -4.603 1.00 23.42 C +ATOM 381 CG1 VAL 83 -11.741 -9.103 -4.670 1.00 0.00 C +ATOM 382 CG2 VAL 83 -13.394 -9.971 -3.114 1.00 0.00 C +ATOM 383 N VAL 84 -13.774 -8.193 -7.565 1.00 24.44 N +ATOM 384 CA VAL 84 -13.410 -8.039 -8.956 1.00 23.16 C +ATOM 385 C VAL 84 -11.916 -7.676 -9.130 1.00 30.50 C +ATOM 386 O VAL 84 -11.156 -8.310 -9.925 1.00 32.15 O +ATOM 387 CB VAL 84 -14.294 -6.952 -9.508 1.00 24.68 C +ATOM 388 CG1 VAL 84 -13.973 -6.580 -10.957 1.00 0.00 C +ATOM 389 CG2 VAL 84 -15.780 -7.315 -9.508 1.00 0.00 C +ATOM 390 N SER 85 -11.470 -6.753 -8.312 1.00 22.25 N +ATOM 391 CA SER 85 -10.079 -6.276 -8.373 1.00 24.34 C +ATOM 392 C SER 85 -9.497 -5.911 -7.010 1.00 27.89 C +ATOM 393 O SER 85 -10.189 -5.239 -6.240 1.00 28.95 O +ATOM 394 CB SER 85 -10.099 -4.886 -9.090 1.00 31.58 C +ATOM 395 OG SER 85 -8.785 -4.352 -9.157 1.00 0.00 O +ATOM 396 N GLY 86 -8.259 -6.255 -6.719 1.00 23.82 N +ATOM 397 CA GLY 86 -7.698 -5.866 -5.428 1.00 22.96 C +ATOM 398 C GLY 86 -7.480 -7.084 -4.447 1.00 21.97 C +ATOM 399 O GLY 86 -7.692 -8.247 -4.783 1.00 25.52 O +ATOM 400 N SER 87 -7.105 -6.778 -3.195 1.00 25.22 N +ATOM 401 CA SER 87 -6.854 -7.772 -2.174 1.00 28.49 C +ATOM 402 C SER 87 -7.627 -7.411 -0.891 1.00 24.34 C +ATOM 403 O SER 87 -7.856 -6.231 -0.594 1.00 27.68 O +ATOM 404 CB SER 87 -5.373 -7.643 -1.768 1.00 29.79 C +ATOM 405 OG SER 87 -4.542 -7.791 -2.909 1.00 0.00 O +ATOM 406 N VAL 88 -7.983 -8.434 -0.138 1.00 26.66 N +ATOM 407 CA VAL 88 -8.724 -8.280 1.131 1.00 25.62 C +ATOM 408 C VAL 88 -8.162 -9.193 2.211 1.00 30.33 C +ATOM 409 O VAL 88 -7.497 -10.186 1.919 1.00 29.36 O +ATOM 410 CB VAL 88 -10.166 -8.790 0.993 1.00 26.75 C +ATOM 411 CG1 VAL 88 -10.993 -8.014 -0.035 1.00 0.00 C +ATOM 412 CG2 VAL 88 -10.256 -10.254 0.557 1.00 0.00 C +ATOM 413 N ASP 89 -8.440 -8.850 3.453 1.00 28.09 N +ATOM 414 CA ASP 89 -8.114 -9.738 4.585 1.00 24.87 C +ATOM 415 C ASP 89 -9.458 -10.235 5.132 1.00 23.91 C +ATOM 416 O ASP 89 -10.255 -9.429 5.647 1.00 25.64 O +ATOM 417 CB ASP 89 -7.317 -8.997 5.665 1.00 26.11 C +ATOM 418 CG ASP 89 -6.991 -9.988 6.773 1.00 0.00 C +ATOM 419 OD1 ASP 89 -7.448 -11.158 6.672 1.00 0.00 O +ATOM 420 OD2 ASP 89 -6.282 -9.588 7.734 1.00 0.00 O +ATOM 421 N GLN 90 -9.677 -11.550 4.978 1.00 27.37 N +ATOM 422 CA GLN 90 -10.946 -12.223 5.383 1.00 31.76 C +ATOM 423 C GLN 90 -10.747 -13.209 6.565 1.00 34.04 C +ATOM 424 O GLN 90 -11.538 -14.124 6.805 1.00 29.19 O +ATOM 425 CB GLN 90 -11.564 -12.962 4.186 1.00 25.80 C +ATOM 426 CG GLN 90 -12.152 -12.005 3.133 1.00 0.00 C +ATOM 427 CD GLN 90 -13.189 -12.662 2.211 1.00 0.00 C +ATOM 428 OE1 GLN 90 -12.851 -13.089 1.104 1.00 0.00 O +ATOM 429 NE2 GLN 90 -14.446 -12.772 2.602 1.00 0.00 N +ATOM 430 N SER 91 -9.675 -13.027 7.334 1.00 36.72 N +ATOM 431 CA SER 91 -9.405 -13.925 8.467 1.00 38.66 C +ATOM 432 C SER 91 -10.556 -14.079 9.440 1.00 35.94 C +ATOM 433 O SER 91 -10.707 -15.145 10.030 1.00 39.04 O +ATOM 434 CB SER 91 -8.284 -13.306 9.314 1.00 42.70 C +ATOM 435 OG SER 91 -7.075 -13.268 8.570 1.00 0.00 O +ATOM 436 N ASP 92 -11.283 -12.986 9.702 1.00 24.98 N +ATOM 437 CA ASP 92 -12.367 -13.065 10.654 1.00 24.28 C +ATOM 438 C ASP 92 -13.575 -13.797 10.092 1.00 40.65 C +ATOM 439 O ASP 92 -14.549 -13.895 10.808 1.00 43.03 O +ATOM 440 CB ASP 92 -12.832 -11.651 11.006 1.00 27.18 C +ATOM 441 CG ASP 92 -11.746 -10.982 11.797 1.00 0.00 C +ATOM 442 OD1 ASP 92 -10.770 -11.597 12.191 1.00 0.00 O +ATOM 443 OD2 ASP 92 -11.928 -9.691 11.997 1.00 0.00 O +ATOM 444 N GLN 93 -13.649 -14.195 8.825 1.00 27.55 N +ATOM 445 CA GLN 93 -14.875 -14.847 8.391 1.00 30.08 C +ATOM 446 C GLN 93 -14.807 -16.390 8.620 1.00 40.72 C +ATOM 447 O GLN 93 -13.723 -16.968 8.618 1.00 34.19 O +ATOM 448 CB GLN 93 -15.065 -14.525 6.920 1.00 33.63 C +ATOM 449 CG GLN 93 -14.258 -15.430 5.957 1.00 0.00 C +ATOM 450 CD GLN 93 -14.908 -16.761 5.699 1.00 0.00 C +ATOM 451 OE1 GLN 93 -16.123 -16.842 5.589 1.00 0.00 O +ATOM 452 NE2 GLN 93 -14.107 -17.771 5.333 1.00 0.00 N +ATOM 453 N SER 94 -15.909 -17.144 8.777 1.00 27.75 N +ATOM 454 CA SER 94 -15.765 -18.612 8.965 1.00 30.90 C +ATOM 455 C SER 94 -16.652 -19.471 8.109 1.00 36.75 C +ATOM 456 O SER 94 -16.719 -20.668 8.233 1.00 52.66 O +ATOM 457 CB SER 94 -16.056 -19.074 10.405 1.00 35.95 C +ATOM 458 OG SER 94 -17.270 -18.494 10.860 1.00 0.00 O +ATOM 459 N PHE 95 -17.426 -18.874 7.271 1.00 29.60 N +ATOM 460 CA PHE 95 -18.360 -19.624 6.473 1.00 27.99 C +ATOM 461 C PHE 95 -17.817 -20.121 5.130 1.00 31.11 C +ATOM 462 O PHE 95 -18.135 -21.203 4.740 1.00 27.26 O +ATOM 463 CB PHE 95 -19.578 -18.667 6.343 1.00 25.49 C +ATOM 464 CG PHE 95 -20.621 -19.156 5.389 1.00 0.00 C +ATOM 465 CD1 PHE 95 -21.538 -20.126 5.792 1.00 0.00 C +ATOM 466 CD2 PHE 95 -20.701 -18.670 4.080 1.00 0.00 C +ATOM 467 CE1 PHE 95 -22.570 -20.540 4.945 1.00 0.00 C +ATOM 468 CE2 PHE 95 -21.716 -19.092 3.222 1.00 0.00 C +ATOM 469 CZ PHE 95 -22.659 -20.039 3.644 1.00 0.00 C +ATOM 470 N LEU 96 -17.089 -19.324 4.333 1.00 25.68 N +ATOM 471 CA LEU 96 -16.677 -19.785 3.002 1.00 24.82 C +ATOM 472 C LEU 96 -15.522 -20.764 3.135 1.00 26.70 C +ATOM 473 O LEU 96 -14.668 -20.564 4.004 1.00 31.40 O +ATOM 474 CB LEU 96 -16.102 -18.569 2.175 1.00 22.47 C +ATOM 475 CG LEU 96 -17.100 -17.399 1.968 1.00 0.00 C +ATOM 476 CD1 LEU 96 -16.418 -16.171 1.326 1.00 0.00 C +ATOM 477 CD2 LEU 96 -18.378 -17.777 1.159 1.00 0.00 C +ATOM 478 N ASN 97 -15.473 -21.736 2.237 1.00 28.62 N +ATOM 479 CA ASN 97 -14.350 -22.677 2.128 1.00 34.60 C +ATOM 480 C ASN 97 -13.193 -22.045 1.264 1.00 41.36 C +ATOM 481 O ASN 97 -13.412 -21.031 0.575 1.00 26.86 O +ATOM 482 CB ASN 97 -14.851 -24.080 1.684 1.00 31.77 C +ATOM 483 CG ASN 97 -15.649 -24.680 2.833 1.00 0.00 C +ATOM 484 OD1 ASN 97 -15.452 -24.324 3.993 1.00 0.00 O +ATOM 485 ND2 ASN 97 -16.592 -25.624 2.572 1.00 0.00 N +ATOM 486 N ASP 98 -11.969 -22.605 1.316 1.00 31.65 N +ATOM 487 CA ASP 98 -10.842 -22.063 0.569 1.00 33.85 C +ATOM 488 C ASP 98 -11.154 -21.905 -0.907 1.00 38.51 C +ATOM 489 O ASP 98 -10.721 -20.948 -1.556 1.00 38.50 O +ATOM 490 CB ASP 98 -9.471 -22.759 0.843 1.00 35.51 C +ATOM 491 CG ASP 98 -8.920 -22.365 2.196 1.00 0.00 C +ATOM 492 OD1 ASP 98 -8.826 -21.193 2.559 1.00 0.00 O +ATOM 493 OD2 ASP 98 -8.704 -23.391 2.998 1.00 0.00 O +ATOM 494 N ASN 99 -11.943 -22.853 -1.415 1.00 33.26 N +ATOM 495 CA ASN 99 -12.350 -22.857 -2.816 1.00 33.10 C +ATOM 496 C ASN 99 -13.222 -21.680 -3.175 1.00 45.29 C +ATOM 497 O ASN 99 -13.035 -21.040 -4.219 1.00 34.92 O +ATOM 498 CB ASN 99 -13.120 -24.092 -3.193 1.00 31.04 C +ATOM 499 CG ASN 99 -12.142 -25.257 -3.249 1.00 0.00 C +ATOM 500 OD1 ASN 99 -10.935 -25.065 -3.389 1.00 0.00 O +ATOM 501 ND2 ASN 99 -12.610 -26.529 -3.140 1.00 0.00 N +ATOM 502 N GLN 100 -14.167 -21.418 -2.325 1.00 38.59 N +ATOM 503 CA GLN 100 -15.077 -20.317 -2.559 1.00 32.76 C +ATOM 504 C GLN 100 -14.286 -18.999 -2.569 1.00 26.08 C +ATOM 505 O GLN 100 -14.517 -18.124 -3.416 1.00 30.32 O +ATOM 506 CB GLN 100 -16.157 -20.313 -1.497 1.00 22.57 C +ATOM 507 CG GLN 100 -17.252 -21.341 -1.789 1.00 0.00 C +ATOM 508 CD GLN 100 -18.228 -21.536 -0.632 1.00 0.00 C +ATOM 509 OE1 GLN 100 -17.813 -21.564 0.524 1.00 0.00 O +ATOM 510 NE2 GLN 100 -19.517 -21.676 -0.879 1.00 0.00 N +ATOM 511 N VAL 101 -13.358 -18.895 -1.627 1.00 25.11 N +ATOM 512 CA VAL 101 -12.491 -17.706 -1.499 1.00 27.87 C +ATOM 513 C VAL 101 -11.690 -17.519 -2.785 1.00 34.66 C +ATOM 514 O VAL 101 -11.596 -16.407 -3.325 1.00 29.47 O +ATOM 515 CB VAL 101 -11.512 -17.875 -0.334 1.00 32.70 C +ATOM 516 CG1 VAL 101 -10.454 -16.772 -0.261 1.00 0.00 C +ATOM 517 CG2 VAL 101 -12.189 -17.870 1.038 1.00 0.00 C +ATOM 518 N ALA 102 -11.143 -18.630 -3.223 1.00 31.86 N +ATOM 519 CA ALA 102 -10.358 -18.708 -4.456 1.00 38.31 C +ATOM 520 C ALA 102 -11.218 -18.217 -5.652 1.00 40.55 C +ATOM 521 O ALA 102 -10.722 -17.536 -6.569 1.00 48.39 O +ATOM 522 CB ALA 102 -9.944 -20.170 -4.687 1.00 52.17 C +ATOM 523 N ASP 103 -12.513 -18.585 -5.608 1.00 34.13 N +ATOM 524 CA ASP 103 -13.515 -18.229 -6.660 1.00 34.15 C +ATOM 525 C ASP 103 -13.753 -16.709 -6.674 1.00 30.41 C +ATOM 526 O ASP 103 -14.238 -16.146 -7.670 1.00 35.23 O +ATOM 527 CB ASP 103 -14.866 -18.945 -6.419 1.00 41.29 C +ATOM 528 CG ASP 103 -14.684 -20.418 -6.756 1.00 0.00 C +ATOM 529 OD1 ASP 103 -13.643 -20.758 -7.379 1.00 0.00 O +ATOM 530 OD2 ASP 103 -15.583 -21.223 -6.394 1.00 0.00 O +ATOM 531 N GLY 104 -13.409 -16.094 -5.549 1.00 27.79 N +ATOM 532 CA GLY 104 -13.479 -14.630 -5.377 1.00 32.80 C +ATOM 533 C GLY 104 -14.663 -14.182 -4.491 1.00 32.09 C +ATOM 534 O GLY 104 -15.029 -12.997 -4.455 1.00 25.25 O +ATOM 535 N TRP 105 -15.261 -15.118 -3.771 1.00 22.23 N +ATOM 536 CA TRP 105 -16.403 -14.789 -2.891 1.00 21.49 C +ATOM 537 C TRP 105 -15.904 -14.017 -1.664 1.00 26.19 C +ATOM 538 O TRP 105 -14.828 -14.313 -1.161 1.00 26.06 O +ATOM 539 CB TRP 105 -17.147 -16.054 -2.461 1.00 23.52 C +ATOM 540 CG TRP 105 -17.991 -16.652 -3.593 1.00 0.00 C +ATOM 541 CD1 TRP 105 -17.680 -17.713 -4.339 1.00 0.00 C +ATOM 542 CD2 TRP 105 -19.256 -16.159 -4.039 1.00 0.00 C +ATOM 543 NE1 TRP 105 -18.744 -17.903 -5.272 1.00 0.00 N +ATOM 544 CE2 TRP 105 -19.656 -16.983 -5.083 1.00 0.00 C +ATOM 545 CE3 TRP 105 -20.090 -15.097 -3.658 1.00 0.00 C +ATOM 546 CZ2 TRP 105 -20.854 -16.812 -5.788 1.00 0.00 C +ATOM 547 CZ3 TRP 105 -21.299 -14.933 -4.372 1.00 0.00 C +ATOM 548 CH2 TRP 105 -21.661 -15.750 -5.388 1.00 0.00 C +ATOM 549 N VAL 106 -16.691 -13.028 -1.141 1.00 23.35 N +ATOM 550 CA VAL 106 -16.310 -12.218 0.023 1.00 26.91 C +ATOM 551 C VAL 106 -17.526 -12.029 0.935 1.00 21.84 C +ATOM 552 O VAL 106 -18.635 -11.800 0.417 1.00 22.56 O +ATOM 553 CB VAL 106 -16.024 -10.725 -0.391 1.00 34.43 C +ATOM 554 CG1 VAL 106 -15.424 -9.913 0.766 1.00 0.00 C +ATOM 555 CG2 VAL 106 -15.182 -10.594 -1.638 1.00 0.00 C +ATOM 556 N LEU 107 -17.253 -12.005 2.230 1.00 23.50 N +ATOM 557 CA LEU 107 -18.305 -11.641 3.225 1.00 25.89 C +ATOM 558 C LEU 107 -17.999 -10.235 3.705 1.00 21.88 C +ATOM 559 O LEU 107 -17.001 -9.969 4.439 1.00 24.28 O +ATOM 560 CB LEU 107 -18.445 -12.672 4.384 1.00 24.52 C +ATOM 561 CG LEU 107 -18.823 -14.103 3.941 1.00 0.00 C +ATOM 562 CD1 LEU 107 -18.931 -15.080 5.165 1.00 0.00 C +ATOM 563 CD2 LEU 107 -20.109 -14.101 3.119 1.00 0.00 C +ATOM 564 N THR 108 -18.811 -9.279 3.220 1.00 20.95 N +ATOM 565 CA THR 108 -18.529 -7.895 3.471 1.00 22.14 C +ATOM 566 C THR 108 -18.574 -7.458 4.965 1.00 25.69 C +ATOM 567 O THR 108 -17.925 -6.488 5.312 1.00 20.55 O +ATOM 568 CB THR 108 -19.322 -6.933 2.551 1.00 29.14 C +ATOM 569 OG1 THR 108 -20.673 -7.017 2.896 1.00 0.00 O +ATOM 570 CG2 THR 108 -19.089 -7.194 1.032 1.00 0.00 C +ATOM 571 N CYS 109 -19.274 -8.226 5.843 1.00 19.42 N +ATOM 572 CA CYS 109 -19.257 -7.778 7.228 1.00 23.31 C +ATOM 573 C CYS 109 -17.965 -8.124 7.927 1.00 23.91 C +ATOM 574 O CYS 109 -17.765 -7.773 9.093 1.00 27.19 O +ATOM 575 CB CYS 109 -20.436 -8.481 7.974 1.00 26.08 C +ATOM 576 SG CYS 109 -20.282 -10.289 8.189 1.00 0.00 S +ATOM 577 N ALA 110 -17.129 -8.926 7.283 1.00 20.23 N +ATOM 578 CA ALA 110 -15.906 -9.404 7.966 1.00 26.31 C +ATOM 579 C ALA 110 -14.597 -9.256 7.191 1.00 36.64 C +ATOM 580 O ALA 110 -13.620 -9.975 7.436 1.00 30.28 O +ATOM 581 CB ALA 110 -16.056 -10.888 8.310 1.00 24.52 C +ATOM 582 N ALA 111 -14.621 -8.334 6.223 1.00 29.72 N +ATOM 583 CA ALA 111 -13.486 -8.138 5.323 1.00 32.19 C +ATOM 584 C ALA 111 -12.847 -6.776 5.467 1.00 25.32 C +ATOM 585 O ALA 111 -13.571 -5.761 5.493 1.00 24.70 O +ATOM 586 CB ALA 111 -13.909 -8.486 3.842 1.00 25.97 C +ATOM 587 N TYR 112 -11.508 -6.764 5.597 1.00 25.90 N +ATOM 588 CA TYR 112 -10.724 -5.517 5.592 1.00 24.76 C +ATOM 589 C TYR 112 -10.027 -5.381 4.219 1.00 24.61 C +ATOM 590 O TYR 112 -9.522 -6.365 3.646 1.00 25.82 O +ATOM 591 CB TYR 112 -9.624 -5.295 6.653 1.00 26.45 C +ATOM 592 CG TYR 112 -10.115 -5.369 8.086 1.00 0.00 C +ATOM 593 CD1 TYR 112 -10.805 -4.325 8.716 1.00 0.00 C +ATOM 594 CD2 TYR 112 -9.867 -6.551 8.790 1.00 0.00 C +ATOM 595 CE1 TYR 112 -11.270 -4.470 10.029 1.00 0.00 C +ATOM 596 CE2 TYR 112 -10.269 -6.698 10.118 1.00 0.00 C +ATOM 597 CZ TYR 112 -10.945 -5.641 10.721 1.00 0.00 C +ATOM 598 OH TYR 112 -11.361 -5.851 11.995 1.00 0.00 O +ATOM 599 N PRO 113 -10.025 -4.154 3.683 1.00 27.26 N +ATOM 600 CA PRO 113 -9.329 -3.937 2.392 1.00 29.66 C +ATOM 601 C PRO 113 -7.821 -3.861 2.632 1.00 31.14 C +ATOM 602 O PRO 113 -7.434 -3.291 3.673 1.00 29.26 O +ATOM 603 CB PRO 113 -9.736 -2.521 1.950 1.00 28.79 C +ATOM 604 CG PRO 113 -10.267 -1.796 3.192 1.00 0.00 C +ATOM 605 CD PRO 113 -10.581 -2.879 4.219 1.00 0.00 C +ATOM 606 N THR 114 -6.999 -4.483 1.774 1.00 27.18 N +ATOM 607 CA THR 114 -5.550 -4.317 1.963 1.00 35.74 C +ATOM 608 C THR 114 -4.919 -3.430 0.854 1.00 42.39 C +ATOM 609 O THR 114 -3.721 -3.151 0.780 1.00 34.16 O +ATOM 610 CB THR 114 -4.741 -5.584 2.330 1.00 36.83 C +ATOM 611 OG1 THR 114 -4.881 -6.565 1.313 1.00 0.00 O +ATOM 612 CG2 THR 114 -5.261 -6.152 3.662 1.00 0.00 C +ATOM 613 N SER 115 -5.766 -3.004 -0.058 1.00 36.29 N +ATOM 614 CA SER 115 -5.435 -2.189 -1.212 1.00 34.79 C +ATOM 615 C SER 115 -6.737 -1.624 -1.712 1.00 35.38 C +ATOM 616 O SER 115 -7.810 -1.891 -1.153 1.00 27.25 O +ATOM 617 CB SER 115 -4.925 -3.029 -2.395 1.00 30.61 C +ATOM 618 OG SER 115 -5.933 -3.794 -3.112 1.00 0.00 O +ATOM 619 N ASP 116 -6.632 -0.856 -2.790 1.00 26.06 N +ATOM 620 CA ASP 116 -7.856 -0.393 -3.364 1.00 30.29 C +ATOM 621 C ASP 116 -8.628 -1.596 -3.883 1.00 30.65 C +ATOM 622 O ASP 116 -8.024 -2.539 -4.385 1.00 31.40 O +ATOM 623 CB ASP 116 -7.591 0.542 -4.515 1.00 29.55 C +ATOM 624 CG ASP 116 -7.043 1.841 -4.014 1.00 0.00 C +ATOM 625 OD1 ASP 116 -6.993 2.311 -2.852 1.00 0.00 O +ATOM 626 OD2 ASP 116 -6.622 2.423 -5.077 1.00 0.00 O +ATOM 627 N VAL 117 -9.959 -1.586 -3.838 1.00 22.99 N +ATOM 628 CA VAL 117 -10.670 -2.752 -4.350 1.00 20.82 C +ATOM 629 C VAL 117 -12.027 -2.388 -5.004 1.00 24.03 C +ATOM 630 O VAL 117 -12.654 -1.327 -4.679 1.00 27.17 O +ATOM 631 CB VAL 117 -10.997 -3.756 -3.209 1.00 28.89 C +ATOM 632 CG1 VAL 117 -9.779 -4.404 -2.556 1.00 0.00 C +ATOM 633 CG2 VAL 117 -11.935 -3.063 -2.168 1.00 0.00 C +ATOM 634 N VAL 118 -12.397 -3.279 -5.963 1.00 20.22 N +ATOM 635 CA VAL 118 -13.675 -3.226 -6.574 1.00 21.23 C +ATOM 636 C VAL 118 -14.469 -4.492 -6.195 1.00 25.70 C +ATOM 637 O VAL 118 -13.998 -5.619 -6.366 1.00 22.59 O +ATOM 638 CB VAL 118 -13.605 -3.101 -8.072 1.00 23.30 C +ATOM 639 CG1 VAL 118 -14.977 -3.091 -8.748 1.00 0.00 C +ATOM 640 CG2 VAL 118 -12.917 -1.819 -8.546 1.00 0.00 C +ATOM 641 N ILE 119 -15.680 -4.297 -5.672 1.00 22.97 N +ATOM 642 CA ILE 119 -16.529 -5.431 -5.229 1.00 23.87 C +ATOM 643 C ILE 119 -17.976 -5.313 -5.746 1.00 19.36 C +ATOM 644 O ILE 119 -18.606 -4.261 -5.648 1.00 24.47 O +ATOM 645 CB ILE 119 -16.609 -5.457 -3.694 1.00 21.55 C +ATOM 646 CG1 ILE 119 -15.271 -5.808 -3.040 1.00 0.00 C +ATOM 647 CG2 ILE 119 -17.627 -6.473 -3.172 1.00 0.00 C +ATOM 648 CD1 ILE 119 -15.241 -5.555 -1.531 1.00 0.00 C +ATOM 649 N GLU 120 -18.499 -6.407 -6.311 1.00 21.01 N +ATOM 650 CA GLU 120 -19.926 -6.451 -6.732 1.00 22.22 C +ATOM 651 C GLU 120 -20.738 -6.918 -5.515 1.00 27.78 C +ATOM 652 O GLU 120 -20.467 -7.985 -4.957 1.00 24.12 O +ATOM 653 CB GLU 120 -20.163 -7.453 -7.876 1.00 28.56 C +ATOM 654 CG GLU 120 -19.280 -7.223 -9.100 1.00 0.00 C +ATOM 655 CD GLU 120 -19.754 -7.984 -10.346 1.00 0.00 C +ATOM 656 OE1 GLU 120 -20.703 -8.853 -10.257 1.00 0.00 O +ATOM 657 OE2 GLU 120 -19.199 -7.748 -11.486 1.00 0.00 O +ATOM 658 N THR 121 -21.717 -6.119 -5.105 1.00 21.38 N +ATOM 659 CA THR 121 -22.535 -6.428 -3.894 1.00 25.41 C +ATOM 660 C THR 121 -23.869 -7.143 -4.261 1.00 30.23 C +ATOM 661 O THR 121 -24.171 -7.380 -5.433 1.00 22.22 O +ATOM 662 CB THR 121 -22.847 -5.130 -3.133 1.00 24.95 C +ATOM 663 OG1 THR 121 -23.611 -4.254 -3.952 1.00 0.00 O +ATOM 664 CG2 THR 121 -21.590 -4.364 -2.692 1.00 0.00 C +ATOM 665 N HIS 122 -24.653 -7.487 -3.220 1.00 29.25 N +ATOM 666 CA HIS 122 -25.987 -8.170 -3.361 1.00 30.89 C +ATOM 667 C HIS 122 -25.864 -9.444 -4.237 1.00 19.65 C +ATOM 668 O HIS 122 -26.533 -9.576 -5.273 1.00 24.29 O +ATOM 669 CB HIS 122 -26.993 -7.251 -4.067 1.00 23.67 C +ATOM 670 CG HIS 122 -27.290 -5.960 -3.301 1.00 0.00 C +ATOM 671 ND1 HIS 122 -26.317 -4.989 -3.088 1.00 0.00 N +ATOM 672 CD2 HIS 122 -28.426 -5.495 -2.717 1.00 0.00 C +ATOM 673 CE1 HIS 122 -26.867 -3.999 -2.407 1.00 0.00 C +ATOM 674 NE2 HIS 122 -28.124 -4.285 -2.177 1.00 0.00 N +ATOM 675 N LYS 123 -25.020 -10.384 -3.809 1.00 21.85 N +ATOM 676 CA LYS 123 -24.757 -11.626 -4.588 1.00 24.48 C +ATOM 677 C LYS 123 -25.149 -12.911 -3.836 1.00 22.53 C +ATOM 678 O LYS 123 -24.861 -14.030 -4.288 1.00 24.20 O +ATOM 679 CB LYS 123 -23.263 -11.757 -4.891 1.00 24.74 C +ATOM 680 CG LYS 123 -22.792 -10.818 -5.999 1.00 0.00 C +ATOM 681 CD LYS 123 -23.366 -11.177 -7.369 1.00 0.00 C +ATOM 682 CE LYS 123 -22.972 -10.180 -8.460 1.00 0.00 C +ATOM 683 NZ LYS 123 -23.086 -10.737 -9.815 1.00 0.00 N +ATOM 684 N GLU 124 -25.802 -12.733 -2.710 1.00 29.41 N +ATOM 685 CA GLU 124 -26.212 -13.854 -1.841 1.00 29.57 C +ATOM 686 C GLU 124 -26.938 -14.962 -2.617 1.00 31.36 C +ATOM 687 O GLU 124 -26.714 -16.159 -2.390 1.00 30.72 O +ATOM 688 CB GLU 124 -27.178 -13.365 -0.760 1.00 28.26 C +ATOM 689 CG GLU 124 -27.602 -14.461 0.219 1.00 0.00 C +ATOM 690 CD GLU 124 -28.504 -13.829 1.271 1.00 0.00 C +ATOM 691 OE1 GLU 124 -28.724 -12.591 1.193 1.00 0.00 O +ATOM 692 OE2 GLU 124 -28.983 -14.575 2.165 1.00 0.00 O +ATOM 693 N ASP 125 -27.787 -14.535 -3.515 1.00 25.37 N +ATOM 694 CA ASP 125 -28.649 -15.438 -4.283 1.00 33.41 C +ATOM 695 C ASP 125 -27.873 -16.180 -5.410 1.00 34.04 C +ATOM 696 O ASP 125 -28.403 -17.079 -6.077 1.00 37.10 O +ATOM 697 CB ASP 125 -29.809 -14.610 -4.854 1.00 36.08 C +ATOM 698 CG ASP 125 -30.731 -14.236 -3.701 1.00 0.00 C +ATOM 699 OD1 ASP 125 -30.593 -14.849 -2.610 1.00 0.00 O +ATOM 700 OD2 ASP 125 -31.586 -13.331 -3.898 1.00 0.00 O +ATOM 701 N ASP 126 -26.613 -15.829 -5.619 1.00 33.03 N +ATOM 702 CA ASP 126 -25.809 -16.452 -6.698 1.00 33.87 C +ATOM 703 C ASP 126 -24.760 -17.416 -6.149 1.00 30.08 C +ATOM 704 O ASP 126 -24.088 -18.134 -6.904 1.00 29.33 O +ATOM 705 CB ASP 126 -25.056 -15.387 -7.485 1.00 36.71 C +ATOM 706 CG ASP 126 -26.081 -14.462 -8.123 1.00 0.00 C +ATOM 707 OD1 ASP 126 -27.034 -14.984 -8.761 1.00 0.00 O +ATOM 708 OD2 ASP 126 -25.925 -13.219 -7.982 1.00 0.00 O +ATOM 709 N LEU 127 -24.646 -17.412 -4.855 1.00 26.01 N +ATOM 710 CA LEU 127 -23.658 -18.227 -4.164 1.00 26.71 C +ATOM 711 C LEU 127 -23.932 -19.753 -4.335 1.00 33.16 C +ATOM 712 O LEU 127 -25.074 -20.265 -4.222 1.00 28.74 O +ATOM 713 CB LEU 127 -23.683 -17.907 -2.667 1.00 24.05 C +ATOM 714 CG LEU 127 -22.624 -18.668 -1.869 1.00 0.00 C +ATOM 715 CD1 LEU 127 -21.204 -18.155 -2.118 1.00 0.00 C +ATOM 716 CD2 LEU 127 -22.837 -18.581 -0.356 1.00 0.00 C diff --git a/src/jalview/ws/phyre2/Phyre2Client.java b/src/jalview/ws/phyre2/Phyre2Client.java index cea4a64..e4f67bb 100644 --- a/src/jalview/ws/phyre2/Phyre2Client.java +++ b/src/jalview/ws/phyre2/Phyre2Client.java @@ -173,6 +173,11 @@ public class Phyre2Client extends StructureMappingClient return fastaMappingFile; } + void setFastaMappingFile(String fastaMappingFile) + { + this.fastaMappingFile = fastaMappingFile; + } + @Override public StringBuffer getMappingOutput(MappingOutputModel mp) throws StructureMappingException diff --git a/test/jalview/ws/phyre2/Phyre2ClientTest.java b/test/jalview/ws/phyre2/Phyre2ClientTest.java index 811ddd0..1e9cf70 100644 --- a/test/jalview/ws/phyre2/Phyre2ClientTest.java +++ b/test/jalview/ws/phyre2/Phyre2ClientTest.java @@ -23,7 +23,8 @@ public class Phyre2ClientTest @Test(groups = { "Functional" }) public void getPhyre2FastaMappingTest() { - String phyre2ModelFile = "examples/testdata/phyre2results/56da5616b4559c93/c4n58A_.pdb"; + String phyre2ModelFile = "examples/testdata/phyre2results/56da5616b4559c93/c4n58A_.1.pdb"; + String fastaMappingFile = "examples/testdata/phyre2results/56da5616b4559c93/c4n58A_.1.fasta"; SequenceI testSeq = new Sequence( "FER_CAPAN", @@ -186,6 +187,7 @@ public class Phyre2ClientTest { structureFile = new JmolParser(phyre2ModelFile, DataSourceType.FILE); phyre2Client = new Phyre2Client(structureFile); + phyre2Client.setFastaMappingFile(fastaMappingFile); } catch (IOException e1) { e1.printStackTrace(); @@ -212,6 +214,7 @@ public class Phyre2ClientTest public void getPhyre2FastaMappingTest2() { String phyre2ModelFile = "examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.pdb"; + String fastaMappingFile = "examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.fasta"; SequenceI testSeq = new Sequence( "FER_CAPAN", @@ -354,6 +357,7 @@ public class Phyre2ClientTest { structureFile = new JmolParser(phyre2ModelFile, DataSourceType.FILE); phyre2Client = new Phyre2Client(structureFile); + phyre2Client.setFastaMappingFile(fastaMappingFile); } catch (IOException e1) { e1.printStackTrace(); @@ -388,6 +392,10 @@ public class Phyre2ClientTest // Test entry set for (int key : expectedMapping.keySet()) { + System.out.println(key + " ---> [" + expectedMapping.get(key)[0] + + ", " + expectedMapping.get(key)[1] + "] = [" + + actualMapping.get(key)[0] + ", " + + actualMapping.get(key)[1] + "]"); Assert.assertTrue(Arrays.equals(expectedMapping.get(key), actualMapping.get(key))); } -- 1.7.10.2