USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 171:sc=-0.00308 (180deg=-0.143) USER MOD Single : A 5 TYR OH : rot 30:sc= -0.0806 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.265 7.144 -2.670 1.00 0.00 N ATOM 2 CA ALA A 1 4.226 6.259 -3.302 1.00 0.00 C ATOM 3 C ALA A 1 4.660 5.216 -2.300 1.00 0.00 C ATOM 4 O ALA A 1 5.172 5.564 -1.239 1.00 0.00 O ATOM 5 CB ALA A 1 5.428 7.047 -3.794 1.00 0.00 C ATOM 0 H1 ALA A 1 2.959 7.867 -3.352 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.441 6.593 -2.355 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.706 7.606 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 1 3.764 5.773 -4.162 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.139 6.369 -4.265 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.102 7.793 -4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.906 7.546 -2.951 1.00 0.00 H new ATOM 13 N CYS A 2 4.431 3.955 -2.613 1.00 0.00 N ATOM 14 CA CYS A 2 4.827 2.855 -1.732 1.00 0.00 C ATOM 15 C CYS A 2 6.343 2.768 -1.635 1.00 0.00 C ATOM 16 O CYS A 2 7.054 3.021 -2.625 1.00 0.00 O ATOM 17 CB CYS A 2 4.265 1.525 -2.238 1.00 0.00 C ATOM 18 SG CYS A 2 2.449 1.448 -2.284 1.00 0.00 S ATOM 0 H CYS A 2 3.971 3.658 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 2 4.418 3.055 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.650 1.339 -3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.635 0.722 -1.601 1.00 0.00 H new ATOM 23 N LYS A 3 6.840 2.452 -0.467 1.00 0.00 N ATOM 24 CA LYS A 3 8.268 2.343 -0.266 1.00 0.00 C ATOM 25 C LYS A 3 8.699 0.894 -0.173 1.00 0.00 C ATOM 26 O LYS A 3 9.525 0.431 -0.951 1.00 0.00 O ATOM 27 CB LYS A 3 8.699 3.079 0.995 1.00 0.00 C ATOM 28 CG LYS A 3 8.511 4.580 0.944 1.00 0.00 C ATOM 29 CD LYS A 3 9.101 5.259 2.177 1.00 0.00 C ATOM 30 CE LYS A 3 10.618 5.053 2.276 1.00 0.00 C ATOM 31 NZ LYS A 3 11.348 5.556 1.082 1.00 0.00 N ATOM 0 H LYS A 3 6.278 2.265 0.363 1.00 0.00 H new ATOM 0 HA LYS A 3 8.751 2.801 -1.129 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.136 2.684 1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.751 2.864 1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.985 4.977 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.449 4.813 0.872 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.882 6.326 2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.622 4.863 3.073 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.992 5.561 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.828 3.991 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.371 5.532 1.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.129 4.955 0.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.055 6.534 0.882 1.00 0.00 H new ATOM 45 N GLU A 4 8.114 0.176 0.740 1.00 0.00 N ATOM 46 CA GLU A 4 8.450 -1.201 0.952 1.00 0.00 C ATOM 47 C GLU A 4 7.234 -2.081 0.774 1.00 0.00 C ATOM 48 O GLU A 4 6.174 -1.840 1.367 1.00 0.00 O ATOM 49 CB GLU A 4 9.084 -1.431 2.327 1.00 0.00 C ATOM 50 CG GLU A 4 10.610 -1.200 2.432 1.00 0.00 C ATOM 51 CD GLU A 4 11.111 0.180 2.061 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.893 0.302 1.086 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.769 1.150 2.740 1.00 0.00 O ATOM 0 H GLU A 4 7.387 0.531 1.361 1.00 0.00 H new ATOM 0 HA GLU A 4 9.192 -1.472 0.201 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.590 -0.776 3.044 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.872 -2.456 2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.917 -1.411 3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.110 -1.928 1.793 1.00 0.00 H new ATOM 60 N TYR A 5 7.409 -3.104 -0.012 1.00 0.00 N ATOM 61 CA TYR A 5 6.363 -4.056 -0.360 1.00 0.00 C ATOM 62 C TYR A 5 5.903 -4.788 0.882 1.00 0.00 C ATOM 63 O TYR A 5 4.711 -4.915 1.160 1.00 0.00 O ATOM 64 CB TYR A 5 6.935 -5.055 -1.371 1.00 0.00 C ATOM 65 CG TYR A 5 5.943 -6.047 -1.944 1.00 0.00 C ATOM 66 CD1 TYR A 5 5.753 -7.299 -1.364 1.00 0.00 C ATOM 67 CD2 TYR A 5 5.212 -5.738 -3.072 1.00 0.00 C ATOM 68 CE1 TYR A 5 4.861 -8.204 -1.896 1.00 0.00 C ATOM 69 CE2 TYR A 5 4.321 -6.633 -3.608 1.00 0.00 C ATOM 70 CZ TYR A 5 4.146 -7.865 -3.021 1.00 0.00 C ATOM 71 OH TYR A 5 3.256 -8.757 -3.563 1.00 0.00 O ATOM 0 H TYR A 5 8.307 -3.316 -0.448 1.00 0.00 H new ATOM 0 HA TYR A 5 5.510 -3.534 -0.793 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.380 -4.497 -2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.740 -5.610 -0.890 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.315 -7.565 -0.481 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.343 -4.774 -3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.724 -9.171 -1.434 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.757 -6.370 -4.491 1.00 0.00 H new ATOM 0 HH TYR A 5 2.889 -9.325 -2.854 1.00 0.00 H new ATOM 81 N TRP A 6 6.868 -5.206 1.646 1.00 0.00 N ATOM 82 CA TRP A 6 6.642 -5.972 2.864 1.00 0.00 C ATOM 83 C TRP A 6 5.972 -5.164 3.963 1.00 0.00 C ATOM 84 O TRP A 6 5.450 -5.731 4.913 1.00 0.00 O ATOM 85 CB TRP A 6 7.933 -6.613 3.360 1.00 0.00 C ATOM 86 CG TRP A 6 9.067 -5.661 3.576 1.00 0.00 C ATOM 87 CD1 TRP A 6 10.060 -5.370 2.689 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.334 -4.881 4.747 1.00 0.00 C ATOM 89 NE1 TRP A 6 10.927 -4.465 3.236 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.499 -4.142 4.495 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.698 -4.736 5.980 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.041 -3.273 5.426 1.00 0.00 C ATOM 93 CZ3 TRP A 6 9.237 -3.871 6.900 1.00 0.00 C ATOM 94 CH2 TRP A 6 10.398 -3.150 6.616 1.00 0.00 C ATOM 0 H TRP A 6 7.853 -5.029 1.449 1.00 0.00 H new ATOM 0 HA TRP A 6 5.943 -6.765 2.600 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.728 -7.130 4.298 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.245 -7.370 2.641 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.149 -5.792 1.699 1.00 0.00 H new ATOM 0 HE1 TRP A 6 11.759 -4.091 2.779 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.800 -5.292 6.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.941 -2.714 5.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.755 -3.746 7.858 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.795 -2.477 7.362 1.00 0.00 H new ATOM 105 N GLU A 7 5.988 -3.843 3.839 1.00 0.00 N ATOM 106 CA GLU A 7 5.314 -3.010 4.825 1.00 0.00 C ATOM 107 C GLU A 7 3.809 -3.181 4.677 1.00 0.00 C ATOM 108 O GLU A 7 3.060 -3.148 5.645 1.00 0.00 O ATOM 109 CB GLU A 7 5.721 -1.528 4.743 1.00 0.00 C ATOM 110 CG GLU A 7 5.121 -0.695 5.872 1.00 0.00 C ATOM 111 CD GLU A 7 5.449 0.771 5.807 1.00 0.00 C ATOM 112 OE1 GLU A 7 6.428 1.209 6.451 1.00 0.00 O ATOM 113 OE2 GLU A 7 4.695 1.531 5.150 1.00 0.00 O ATOM 0 H GLU A 7 6.449 -3.335 3.084 1.00 0.00 H new ATOM 0 HA GLU A 7 5.627 -3.343 5.815 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.808 -1.450 4.776 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.401 -1.119 3.784 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.038 -0.813 5.857 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.472 -1.091 6.825 1.00 0.00 H new ATOM 120 N CYS A 8 3.392 -3.398 3.466 1.00 0.00 N ATOM 121 CA CYS A 8 2.021 -3.682 3.176 1.00 0.00 C ATOM 122 C CYS A 8 1.777 -5.170 3.360 1.00 0.00 C ATOM 123 O CYS A 8 0.733 -5.591 3.848 1.00 0.00 O ATOM 124 CB CYS A 8 1.687 -3.265 1.753 1.00 0.00 C ATOM 125 SG CYS A 8 1.881 -1.484 1.415 1.00 0.00 S ATOM 0 H CYS A 8 3.999 -3.383 2.646 1.00 0.00 H new ATOM 0 HA CYS A 8 1.379 -3.120 3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.324 -3.823 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.658 -3.552 1.537 1.00 0.00 H new ATOM 130 N GLY A 9 2.757 -5.953 2.975 1.00 0.00 N ATOM 131 CA GLY A 9 2.673 -7.385 3.095 1.00 0.00 C ATOM 132 C GLY A 9 2.355 -7.985 1.765 1.00 0.00 C ATOM 133 O GLY A 9 3.125 -8.782 1.214 1.00 0.00 O ATOM 0 H GLY A 9 3.631 -5.615 2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.616 -7.784 3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.904 -7.654 3.819 1.00 0.00 H new ATOM 137 N ALA A 10 1.237 -7.600 1.245 1.00 0.00 N ATOM 138 CA ALA A 10 0.829 -7.987 -0.064 1.00 0.00 C ATOM 139 C ALA A 10 0.835 -6.747 -0.931 1.00 0.00 C ATOM 140 O ALA A 10 1.086 -5.646 -0.416 1.00 0.00 O ATOM 141 CB ALA A 10 -0.542 -8.624 -0.015 1.00 0.00 C ATOM 0 H ALA A 10 0.570 -6.997 1.726 1.00 0.00 H new ATOM 0 HA ALA A 10 1.510 -8.728 -0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.844 -8.916 -1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.511 -9.506 0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.261 -7.910 0.387 1.00 0.00 H new ATOM 147 N PHE A 11 0.587 -6.891 -2.217 1.00 0.00 N ATOM 148 CA PHE A 11 0.568 -5.733 -3.086 1.00 0.00 C ATOM 149 C PHE A 11 -0.691 -4.907 -2.874 1.00 0.00 C ATOM 150 O PHE A 11 -1.783 -5.225 -3.358 1.00 0.00 O ATOM 151 CB PHE A 11 0.835 -6.072 -4.573 1.00 0.00 C ATOM 152 CG PHE A 11 -0.042 -7.123 -5.192 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.175 -6.772 -5.905 1.00 0.00 C ATOM 154 CD2 PHE A 11 0.282 -8.459 -5.076 1.00 0.00 C ATOM 155 CE1 PHE A 11 -1.964 -7.734 -6.480 1.00 0.00 C ATOM 156 CE2 PHE A 11 -0.506 -9.424 -5.648 1.00 0.00 C ATOM 157 CZ PHE A 11 -1.631 -9.060 -6.349 1.00 0.00 C ATOM 0 H PHE A 11 0.399 -7.782 -2.677 1.00 0.00 H new ATOM 0 HA PHE A 11 1.412 -5.108 -2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.732 -5.156 -5.155 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.872 -6.395 -4.668 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.440 -5.730 -6.009 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.167 -8.748 -4.528 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.846 -7.450 -7.035 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.244 -10.467 -5.548 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.255 -9.819 -6.798 1.00 0.00 H new ATOM 167 N LEU A 12 -0.532 -3.876 -2.115 1.00 0.00 N ATOM 168 CA LEU A 12 -1.615 -3.035 -1.744 1.00 0.00 C ATOM 169 C LEU A 12 -1.223 -1.590 -2.033 1.00 0.00 C ATOM 170 O LEU A 12 -0.027 -1.272 -2.132 1.00 0.00 O ATOM 171 CB LEU A 12 -1.937 -3.292 -0.253 1.00 0.00 C ATOM 172 CG LEU A 12 -3.180 -2.630 0.343 1.00 0.00 C ATOM 173 CD1 LEU A 12 -4.394 -2.926 -0.509 1.00 0.00 C ATOM 174 CD2 LEU A 12 -3.420 -3.167 1.741 1.00 0.00 C ATOM 0 H LEU A 12 0.368 -3.591 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.519 -3.246 -2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.035 -4.369 -0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.076 -2.972 0.333 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.018 -1.553 0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.271 -2.448 -0.072 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.235 -2.540 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.553 -4.003 -0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.306 -2.695 2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.570 -4.246 1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.556 -2.947 2.368 1.00 0.00 H new ATOM 186 N PHE A 13 -2.198 -0.744 -2.217 1.00 0.00 N ATOM 187 CA PHE A 13 -1.959 0.644 -2.557 1.00 0.00 C ATOM 188 C PHE A 13 -1.669 1.442 -1.325 1.00 0.00 C ATOM 189 O PHE A 13 -2.252 1.208 -0.281 1.00 0.00 O ATOM 190 CB PHE A 13 -3.147 1.228 -3.319 1.00 0.00 C ATOM 191 CG PHE A 13 -3.347 0.605 -4.667 1.00 0.00 C ATOM 192 CD1 PHE A 13 -4.091 -0.552 -4.816 1.00 0.00 C ATOM 193 CD2 PHE A 13 -2.780 1.174 -5.785 1.00 0.00 C ATOM 194 CE1 PHE A 13 -4.261 -1.124 -6.057 1.00 0.00 C ATOM 195 CE2 PHE A 13 -2.948 0.608 -7.025 1.00 0.00 C ATOM 196 CZ PHE A 13 -3.688 -0.543 -7.163 1.00 0.00 C ATOM 0 H PHE A 13 -3.184 -0.991 -2.137 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.086 0.693 -3.208 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.052 1.094 -2.726 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.001 2.301 -3.440 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.543 -1.011 -3.950 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.196 2.077 -5.686 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.843 -2.027 -6.161 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.498 1.067 -7.893 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.819 -0.989 -8.138 1.00 0.00 H new ATOM 206 N CYS A 14 -0.769 2.359 -1.432 1.00 0.00 N ATOM 207 CA CYS A 14 -0.390 3.143 -0.304 1.00 0.00 C ATOM 208 C CYS A 14 -0.950 4.538 -0.438 1.00 0.00 C ATOM 209 O CYS A 14 -0.860 5.171 -1.500 1.00 0.00 O ATOM 210 CB CYS A 14 1.123 3.191 -0.180 1.00 0.00 C ATOM 211 SG CYS A 14 1.924 1.558 -0.325 1.00 0.00 S ATOM 0 H CYS A 14 -0.278 2.586 -2.296 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.796 2.685 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.521 3.851 -0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.386 3.630 0.782 1.00 0.00 H new ATOM 216 N ILE A 15 -1.566 4.984 0.598 1.00 0.00 N ATOM 217 CA ILE A 15 -2.097 6.294 0.698 1.00 0.00 C ATOM 218 C ILE A 15 -1.612 6.808 2.017 1.00 0.00 C ATOM 219 O ILE A 15 -1.953 6.256 3.061 1.00 0.00 O ATOM 220 CB ILE A 15 -3.674 6.371 0.661 1.00 0.00 C ATOM 221 CG1 ILE A 15 -4.297 5.875 -0.675 1.00 0.00 C ATOM 222 CG2 ILE A 15 -4.153 7.791 0.949 1.00 0.00 C ATOM 223 CD1 ILE A 15 -4.289 4.374 -0.900 1.00 0.00 C ATOM 0 H ILE A 15 -1.720 4.421 1.434 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.769 6.876 -0.163 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.017 5.692 1.442 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.329 6.223 -0.722 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.763 6.348 -1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.242 7.821 0.918 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.809 8.098 1.937 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.750 8.470 0.198 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.748 4.148 -1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.261 4.011 -0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.852 3.884 -0.105 1.00 0.00 H new ATOM 235 N GLU A 16 -0.747 7.783 1.951 1.00 0.00 N ATOM 236 CA GLU A 16 -0.132 8.419 3.104 1.00 0.00 C ATOM 237 C GLU A 16 0.730 7.465 3.911 1.00 0.00 C ATOM 238 O GLU A 16 0.998 7.684 5.087 1.00 0.00 O ATOM 239 CB GLU A 16 -1.184 9.080 3.949 1.00 0.00 C ATOM 240 CG GLU A 16 -1.749 10.331 3.319 1.00 0.00 C ATOM 241 CD GLU A 16 -0.678 11.372 3.134 1.00 0.00 C ATOM 242 OE1 GLU A 16 -0.515 12.223 4.018 1.00 0.00 O ATOM 243 OE2 GLU A 16 0.053 11.326 2.125 1.00 0.00 O ATOM 0 H GLU A 16 -0.434 8.177 1.064 1.00 0.00 H new ATOM 0 HA GLU A 16 0.549 9.186 2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.994 8.373 4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.757 9.330 4.920 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.195 10.087 2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.545 10.731 3.947 1.00 0.00 H new ATOM 250 N GLY A 17 1.193 6.434 3.257 1.00 0.00 N ATOM 251 CA GLY A 17 2.050 5.471 3.896 1.00 0.00 C ATOM 252 C GLY A 17 1.261 4.369 4.521 1.00 0.00 C ATOM 253 O GLY A 17 1.804 3.498 5.184 1.00 0.00 O ATOM 0 H GLY A 17 0.990 6.238 2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.742 5.055 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.652 5.967 4.658 1.00 0.00 H new ATOM 257 N ILE A 18 -0.023 4.428 4.346 1.00 0.00 N ATOM 258 CA ILE A 18 -0.914 3.432 4.850 1.00 0.00 C ATOM 259 C ILE A 18 -1.373 2.620 3.664 1.00 0.00 C ATOM 260 O ILE A 18 -1.805 3.188 2.658 1.00 0.00 O ATOM 261 CB ILE A 18 -2.145 4.092 5.521 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.695 5.146 6.544 1.00 0.00 C ATOM 263 CG2 ILE A 18 -3.002 3.031 6.201 1.00 0.00 C ATOM 264 CD1 ILE A 18 -2.829 5.938 7.156 1.00 0.00 C ATOM 0 H ILE A 18 -0.488 5.182 3.841 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.413 2.814 5.595 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.739 4.586 4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.141 4.650 7.341 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.005 5.836 6.059 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.864 3.505 6.669 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.343 2.309 5.459 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.412 2.519 6.961 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.427 6.660 7.867 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -3.370 6.465 6.370 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.509 5.260 7.673 1.00 0.00 H new ATOM 276 N CYS A 19 -1.248 1.335 3.740 1.00 0.00 N ATOM 277 CA CYS A 19 -1.651 0.499 2.648 1.00 0.00 C ATOM 278 C CYS A 19 -3.159 0.263 2.755 1.00 0.00 C ATOM 279 O CYS A 19 -3.639 -0.357 3.703 1.00 0.00 O ATOM 280 CB CYS A 19 -0.863 -0.809 2.679 1.00 0.00 C ATOM 281 SG CYS A 19 0.942 -0.568 2.973 1.00 0.00 S ATOM 0 H CYS A 19 -0.870 0.837 4.546 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.440 0.978 1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.269 -1.451 3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.003 -1.332 1.733 1.00 0.00 H new ATOM 286 N VAL A 20 -3.895 0.809 1.813 1.00 0.00 N ATOM 287 CA VAL A 20 -5.342 0.762 1.801 1.00 0.00 C ATOM 288 C VAL A 20 -5.805 0.323 0.415 1.00 0.00 C ATOM 289 O VAL A 20 -5.205 0.728 -0.584 1.00 0.00 O ATOM 290 CB VAL A 20 -5.960 2.176 2.121 1.00 0.00 C ATOM 291 CG1 VAL A 20 -7.481 2.141 2.151 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.427 2.741 3.429 1.00 0.00 C ATOM 0 H VAL A 20 -3.497 1.308 1.017 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.675 0.059 2.564 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.652 2.835 1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.864 3.137 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.857 1.818 1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.814 1.443 2.919 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.877 3.716 3.614 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.678 2.065 4.246 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.344 2.847 3.365 1.00 0.00 H new ATOM 302 N PRO A 21 -6.822 -0.569 0.327 1.00 0.00 N ATOM 303 CA PRO A 21 -7.412 -0.957 -0.955 1.00 0.00 C ATOM 304 C PRO A 21 -7.919 0.274 -1.697 1.00 0.00 C ATOM 305 O PRO A 21 -8.736 1.054 -1.155 1.00 0.00 O ATOM 306 CB PRO A 21 -8.588 -1.856 -0.554 1.00 0.00 C ATOM 307 CG PRO A 21 -8.218 -2.384 0.787 1.00 0.00 C ATOM 308 CD PRO A 21 -7.442 -1.292 1.461 1.00 0.00 C ATOM 0 HA PRO A 21 -6.703 -1.453 -1.618 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.521 -1.294 -0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.732 -2.663 -1.272 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.106 -2.644 1.363 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.619 -3.290 0.698 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.090 -0.641 2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.691 -1.693 2.142 1.00 0.00 H new ATOM 316 N MET A 22 -7.413 0.471 -2.896 1.00 0.00 N ATOM 317 CA MET A 22 -7.744 1.607 -3.707 1.00 0.00 C ATOM 318 C MET A 22 -9.216 1.575 -4.042 1.00 0.00 C ATOM 319 O MET A 22 -9.804 0.501 -4.244 1.00 0.00 O ATOM 320 CB MET A 22 -6.919 1.615 -4.976 1.00 0.00 C ATOM 321 CG MET A 22 -6.915 2.925 -5.744 1.00 0.00 C ATOM 322 SD MET A 22 -5.871 2.840 -7.211 1.00 0.00 S ATOM 323 CE MET A 22 -5.976 4.522 -7.801 1.00 0.00 C ATOM 0 H MET A 22 -6.750 -0.168 -3.335 1.00 0.00 H new ATOM 0 HA MET A 22 -7.520 2.517 -3.150 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.890 1.360 -4.722 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.289 0.829 -5.634 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.934 3.177 -6.038 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.563 3.726 -5.094 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.379 4.628 -8.707 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.015 4.766 -8.020 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.597 5.200 -7.036 1.00 0.00 H new ATOM 333 N ILE A 23 -9.791 2.722 -4.087 1.00 0.00 N ATOM 334 CA ILE A 23 -11.211 2.866 -4.290 1.00 0.00 C ATOM 335 C ILE A 23 -11.529 2.893 -5.785 1.00 0.00 C ATOM 336 O ILE A 23 -12.053 1.922 -6.339 1.00 0.00 O ATOM 337 CB ILE A 23 -11.763 4.140 -3.585 1.00 0.00 C ATOM 338 CG1 ILE A 23 -11.353 4.139 -2.100 1.00 0.00 C ATOM 339 CG2 ILE A 23 -13.283 4.197 -3.710 1.00 0.00 C ATOM 340 CD1 ILE A 23 -11.747 5.387 -1.338 1.00 0.00 C ATOM 0 H ILE A 23 -9.294 3.607 -3.984 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.705 2.005 -3.840 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.340 5.021 -4.069 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -11.803 3.274 -1.613 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.272 4.015 -2.035 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -13.656 5.093 -3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -13.561 4.225 -4.764 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -13.720 3.314 -3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.419 5.300 -0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.276 6.257 -1.796 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.830 5.504 -1.367 1.00 0.00 H new HETATM 352 N NH2 A 24 -11.223 3.989 -6.433 1.00 0.00 N TER 355 NH2 A 24