USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 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+ 139:sc= 0.0227 (180deg=0) USER MOD Single : A 16 SER OG : rot -22:sc= -0.427 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.980 -4.582 6.852 1.00 0.00 N ATOM 2 CA ALA A 1 -4.399 -4.197 5.541 1.00 0.00 C ATOM 3 C ALA A 1 -5.361 -4.512 4.402 1.00 0.00 C ATOM 4 O ALA A 1 -6.105 -5.497 4.464 1.00 0.00 O ATOM 5 CB ALA A 1 -3.073 -4.911 5.321 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.244 -5.020 7.443 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.349 -3.735 7.330 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.754 -5.261 6.703 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.225 -3.121 5.551 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.658 -4.619 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.376 -4.637 6.113 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.233 -5.989 5.336 1.00 0.00 H new ATOM 13 N GLY A 2 -5.337 -3.667 3.365 1.00 0.00 N ATOM 14 CA GLY A 2 -6.205 -3.853 2.212 1.00 0.00 C ATOM 15 C GLY A 2 -5.562 -3.386 0.921 1.00 0.00 C ATOM 16 O GLY A 2 -4.609 -4.005 0.439 1.00 0.00 O ATOM 0 H GLY A 2 -4.726 -2.852 3.307 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.466 -4.908 2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.135 -3.307 2.369 1.00 0.00 H new ATOM 20 N GLU A 3 -6.091 -2.291 0.366 1.00 0.00 N ATOM 21 CA GLU A 3 -5.580 -1.721 -0.882 1.00 0.00 C ATOM 22 C GLU A 3 -5.347 -0.218 -0.742 1.00 0.00 C ATOM 23 O GLU A 3 -6.005 0.446 0.066 1.00 0.00 O ATOM 24 CB GLU A 3 -6.554 -1.991 -2.036 1.00 0.00 C ATOM 25 CG GLU A 3 -6.555 -3.436 -2.514 1.00 0.00 C ATOM 26 CD GLU A 3 -7.521 -3.670 -3.659 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.107 -3.512 -4.827 1.00 0.00 O ATOM 28 OE2 GLU A 3 -8.691 -4.013 -3.389 1.00 0.00 O ATOM 0 H GLU A 3 -6.878 -1.780 0.766 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.627 -2.201 -1.102 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.562 -1.722 -1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.299 -1.341 -2.873 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.549 -3.711 -2.830 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.818 -4.090 -1.682 1.00 0.00 H new ATOM 35 N CYS A 4 -4.406 0.308 -1.538 1.00 0.00 N ATOM 36 CA CYS A 4 -4.070 1.736 -1.521 1.00 0.00 C ATOM 37 C CYS A 4 -4.953 2.526 -2.486 1.00 0.00 C ATOM 38 O CYS A 4 -5.379 2.002 -3.521 1.00 0.00 O ATOM 39 CB CYS A 4 -2.599 1.942 -1.890 1.00 0.00 C ATOM 40 SG CYS A 4 -1.420 1.230 -0.698 1.00 0.00 S ATOM 0 H CYS A 4 -3.862 -0.239 -2.205 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.246 2.104 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.417 1.501 -2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.405 3.011 -1.980 1.00 0.00 H new ATOM 46 N VAL A 5 -5.220 3.787 -2.132 1.00 0.00 N ATOM 47 CA VAL A 5 -6.048 4.672 -2.955 1.00 0.00 C ATOM 48 C VAL A 5 -5.192 5.815 -3.515 1.00 0.00 C ATOM 49 O VAL A 5 -4.790 6.724 -2.781 1.00 0.00 O ATOM 50 CB VAL A 5 -7.265 5.254 -2.162 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.301 5.868 -3.103 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.929 4.189 -1.291 1.00 0.00 C ATOM 0 H VAL A 5 -4.872 4.219 -1.276 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.450 4.075 -3.774 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.872 6.037 -1.514 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.133 6.263 -2.520 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.842 6.676 -3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.668 5.104 -3.788 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.770 4.630 -0.755 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.287 3.375 -1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.205 3.802 -0.574 1.00 0.00 H new ATOM 62 N ARG A 6 -4.908 5.745 -4.833 1.00 0.00 N ATOM 63 CA ARG A 6 -4.093 6.753 -5.561 1.00 0.00 C ATOM 64 C ARG A 6 -2.695 6.952 -4.935 1.00 0.00 C ATOM 65 O ARG A 6 -2.077 8.016 -5.079 1.00 0.00 O ATOM 66 CB ARG A 6 -4.841 8.099 -5.666 1.00 0.00 C ATOM 67 CG ARG A 6 -6.010 8.078 -6.641 1.00 0.00 C ATOM 68 CD ARG A 6 -6.647 9.452 -6.775 1.00 0.00 C ATOM 69 NE ARG A 6 -7.767 9.449 -7.723 1.00 0.00 N ATOM 70 CZ ARG A 6 -8.349 10.550 -8.220 1.00 0.00 C ATOM 71 NH1 ARG A 6 -7.931 11.766 -7.873 1.00 0.00 N ATOM 72 NH2 ARG A 6 -9.357 10.430 -9.073 1.00 0.00 N ATOM 0 H ARG A 6 -5.237 4.985 -5.429 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.938 6.361 -6.566 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.209 8.378 -4.678 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.137 8.872 -5.974 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.665 7.739 -7.618 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.757 7.361 -6.300 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.999 9.785 -5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.895 10.169 -7.104 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.129 8.545 -8.026 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.156 11.871 -7.219 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.386 12.592 -8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.685 9.504 -9.347 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.804 11.264 -9.455 1.00 0.00 H new ATOM 86 N GLY A 7 -2.201 5.904 -4.264 1.00 0.00 N ATOM 87 CA GLY A 7 -0.890 5.954 -3.623 1.00 0.00 C ATOM 88 C GLY A 7 -0.944 6.392 -2.165 1.00 0.00 C ATOM 89 O GLY A 7 0.067 6.844 -1.619 1.00 0.00 O ATOM 0 H GLY A 7 -2.691 5.016 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.428 4.969 -3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.249 6.640 -4.177 1.00 0.00 H new ATOM 93 N ARG A 8 -2.121 6.256 -1.538 1.00 0.00 N ATOM 94 CA ARG A 8 -2.310 6.637 -0.135 1.00 0.00 C ATOM 95 C ARG A 8 -3.068 5.550 0.624 1.00 0.00 C ATOM 96 O ARG A 8 -4.189 5.187 0.250 1.00 0.00 O ATOM 97 CB ARG A 8 -3.060 7.973 -0.029 1.00 0.00 C ATOM 98 CG ARG A 8 -2.225 9.182 -0.435 1.00 0.00 C ATOM 99 CD ARG A 8 -3.009 10.481 -0.305 1.00 0.00 C ATOM 100 NE ARG A 8 -3.188 10.887 1.096 1.00 0.00 N ATOM 101 CZ ARG A 8 -3.762 12.033 1.492 1.00 0.00 C ATOM 102 NH1 ARG A 8 -4.226 12.913 0.606 1.00 0.00 N ATOM 103 NH2 ARG A 8 -3.871 12.297 2.786 1.00 0.00 N ATOM 0 H ARG A 8 -2.959 5.883 -1.985 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.324 6.754 0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.950 7.930 -0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.401 8.107 0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.332 9.233 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.889 9.062 -1.465 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.490 11.272 -0.847 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.986 10.362 -0.774 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.852 10.252 1.819 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.148 12.721 -0.393 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.659 13.779 0.926 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.520 11.631 3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.306 13.166 3.094 1.00 0.00 H new ATOM 117 N CYS A 9 -2.441 5.031 1.688 1.00 0.00 N ATOM 118 CA CYS A 9 -3.038 3.979 2.515 1.00 0.00 C ATOM 119 C CYS A 9 -2.813 4.265 4.011 1.00 0.00 C ATOM 120 O CYS A 9 -1.663 4.286 4.464 1.00 0.00 O ATOM 121 CB CYS A 9 -2.448 2.613 2.143 1.00 0.00 C ATOM 122 SG CYS A 9 -3.307 1.194 2.896 1.00 0.00 S ATOM 0 H CYS A 9 -1.515 5.326 1.996 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.111 3.964 2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.472 2.503 1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.400 2.589 2.443 1.00 0.00 H new ATOM 128 N PRO A 10 -3.902 4.504 4.807 1.00 0.00 N ATOM 129 CA PRO A 10 -3.780 4.781 6.251 1.00 0.00 C ATOM 130 C PRO A 10 -3.610 3.501 7.096 1.00 0.00 C ATOM 131 O PRO A 10 -3.249 2.447 6.563 1.00 0.00 O ATOM 132 CB PRO A 10 -5.101 5.499 6.563 1.00 0.00 C ATOM 133 CG PRO A 10 -6.092 4.912 5.619 1.00 0.00 C ATOM 134 CD PRO A 10 -5.327 4.550 4.368 1.00 0.00 C ATOM 0 HA PRO A 10 -2.893 5.366 6.494 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.401 5.341 7.599 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.009 6.575 6.419 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.567 4.032 6.052 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.886 5.625 5.396 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.651 3.589 3.968 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.477 5.290 3.582 1.00 0.00 H new ATOM 142 N GLY A 11 -3.874 3.611 8.405 1.00 0.00 N ATOM 143 CA GLY A 11 -3.747 2.473 9.309 1.00 0.00 C ATOM 144 C GLY A 11 -2.406 2.428 10.023 1.00 0.00 C ATOM 145 O GLY A 11 -2.321 1.952 11.159 1.00 0.00 O ATOM 0 H GLY A 11 -4.175 4.475 8.855 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.546 2.514 10.050 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.883 1.551 8.744 1.00 0.00 H new ATOM 149 N GLY A 12 -1.362 2.927 9.350 1.00 0.00 N ATOM 150 CA GLY A 12 -0.020 2.938 9.921 1.00 0.00 C ATOM 151 C GLY A 12 0.830 1.776 9.434 1.00 0.00 C ATOM 152 O GLY A 12 1.547 1.155 10.224 1.00 0.00 O ATOM 0 H GLY A 12 -1.425 3.326 8.413 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.472 3.876 9.665 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.091 2.901 11.008 1.00 0.00 H new ATOM 156 N LEU A 13 0.744 1.490 8.129 1.00 0.00 N ATOM 157 CA LEU A 13 1.499 0.398 7.509 1.00 0.00 C ATOM 158 C LEU A 13 2.165 0.870 6.201 1.00 0.00 C ATOM 159 O LEU A 13 2.186 2.072 5.916 1.00 0.00 O ATOM 160 CB LEU A 13 0.594 -0.846 7.292 1.00 0.00 C ATOM 161 CG LEU A 13 -0.754 -0.625 6.576 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.218 -1.921 5.932 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.820 -0.122 7.545 1.00 0.00 C ATOM 0 H LEU A 13 0.152 2.006 7.478 1.00 0.00 H new ATOM 0 HA LEU A 13 2.298 0.097 8.187 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.162 -1.581 6.722 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.389 -1.288 8.267 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.606 0.133 5.807 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.171 -1.756 5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.476 -2.252 5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.341 -2.685 6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.758 0.024 7.010 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.965 -0.855 8.339 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.499 0.825 7.980 1.00 0.00 H new ATOM 175 N CYS A 14 2.707 -0.075 5.414 1.00 0.00 N ATOM 176 CA CYS A 14 3.394 0.256 4.162 1.00 0.00 C ATOM 177 C CYS A 14 2.478 0.075 2.954 1.00 0.00 C ATOM 178 O CYS A 14 1.515 -0.695 3.003 1.00 0.00 O ATOM 179 CB CYS A 14 4.648 -0.610 4.007 1.00 0.00 C ATOM 180 SG CYS A 14 5.796 -0.511 5.419 1.00 0.00 S ATOM 0 H CYS A 14 2.681 -1.072 5.626 1.00 0.00 H new ATOM 0 HA CYS A 14 3.683 1.306 4.206 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.345 -1.648 3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.175 -0.309 3.102 1.00 0.00 H new ATOM 186 N CYS A 15 2.794 0.797 1.873 1.00 0.00 N ATOM 187 CA CYS A 15 2.017 0.739 0.637 1.00 0.00 C ATOM 188 C CYS A 15 2.915 0.423 -0.558 1.00 0.00 C ATOM 189 O CYS A 15 3.934 1.085 -0.773 1.00 0.00 O ATOM 190 CB CYS A 15 1.286 2.068 0.412 1.00 0.00 C ATOM 191 SG CYS A 15 0.330 2.157 -1.141 1.00 0.00 S ATOM 0 H CYS A 15 3.591 1.433 1.833 1.00 0.00 H new ATOM 0 HA CYS A 15 1.282 -0.061 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.610 2.242 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.018 2.876 0.419 1.00 0.00 H new ATOM 197 N SER A 16 2.520 -0.600 -1.327 1.00 0.00 N ATOM 198 CA SER A 16 3.255 -1.019 -2.518 1.00 0.00 C ATOM 199 C SER A 16 2.711 -0.311 -3.756 1.00 0.00 C ATOM 200 O SER A 16 1.492 -0.137 -3.891 1.00 0.00 O ATOM 201 CB SER A 16 3.163 -2.534 -2.698 1.00 0.00 C ATOM 202 OG SER A 16 3.698 -3.214 -1.576 1.00 0.00 O ATOM 0 H SER A 16 1.685 -1.155 -1.139 1.00 0.00 H new ATOM 0 HA SER A 16 4.302 -0.745 -2.389 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.122 -2.824 -2.841 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.702 -2.830 -3.598 1.00 0.00 H new ATOM 0 HG SER A 16 4.314 -2.621 -1.097 1.00 0.00 H new ATOM 208 N LYS A 17 3.632 0.062 -4.666 1.00 0.00 N ATOM 209 CA LYS A 17 3.306 0.783 -5.918 1.00 0.00 C ATOM 210 C LYS A 17 2.261 0.066 -6.786 1.00 0.00 C ATOM 211 O LYS A 17 1.631 0.695 -7.642 1.00 0.00 O ATOM 212 CB LYS A 17 4.578 1.007 -6.741 1.00 0.00 C ATOM 213 CG LYS A 17 5.492 2.086 -6.180 1.00 0.00 C ATOM 214 CD LYS A 17 6.718 2.286 -7.057 1.00 0.00 C ATOM 215 CE LYS A 17 7.620 3.382 -6.512 1.00 0.00 C ATOM 216 NZ LYS A 17 8.817 3.595 -7.373 1.00 0.00 N ATOM 0 H LYS A 17 4.628 -0.128 -4.555 1.00 0.00 H new ATOM 0 HA LYS A 17 2.869 1.735 -5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.131 0.070 -6.799 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.298 1.275 -7.760 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.943 3.024 -6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.804 1.812 -5.172 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.277 1.352 -7.122 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.405 2.541 -8.069 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.057 4.312 -6.437 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.940 3.121 -5.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.406 4.350 -6.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.369 2.715 -7.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.513 3.869 -8.329 1.00 0.00 H new ATOM 230 N PHE A 18 2.081 -1.243 -6.559 1.00 0.00 N ATOM 231 CA PHE A 18 1.102 -2.046 -7.306 1.00 0.00 C ATOM 232 C PHE A 18 -0.330 -1.793 -6.804 1.00 0.00 C ATOM 233 O PHE A 18 -1.299 -2.287 -7.390 1.00 0.00 O ATOM 234 CB PHE A 18 1.444 -3.537 -7.192 1.00 0.00 C ATOM 235 CG PHE A 18 2.690 -3.932 -7.937 1.00 0.00 C ATOM 236 CD1 PHE A 18 3.931 -3.869 -7.323 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.618 -4.366 -9.252 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.077 -4.230 -8.005 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.761 -4.728 -9.939 1.00 0.00 C ATOM 240 CZ PHE A 18 4.992 -4.661 -9.315 1.00 0.00 C ATOM 0 H PHE A 18 2.604 -1.771 -5.860 1.00 0.00 H new ATOM 0 HA PHE A 18 1.150 -1.745 -8.353 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.564 -3.793 -6.139 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.605 -4.123 -7.569 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.003 -3.534 -6.299 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.658 -4.422 -9.744 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.038 -4.175 -7.515 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.692 -5.063 -10.963 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.886 -4.945 -9.850 1.00 0.00 H new ATOM 250 N GLY A 19 -0.441 -1.011 -5.718 1.00 0.00 N ATOM 251 CA GLY A 19 -1.732 -0.681 -5.136 1.00 0.00 C ATOM 252 C GLY A 19 -2.120 -1.614 -4.006 1.00 0.00 C ATOM 253 O GLY A 19 -3.245 -2.122 -3.981 1.00 0.00 O ATOM 0 H GLY A 19 0.356 -0.600 -5.232 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.707 0.343 -4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.496 -0.719 -5.912 1.00 0.00 H new ATOM 257 N PHE A 20 -1.186 -1.842 -3.069 1.00 0.00 N ATOM 258 CA PHE A 20 -1.441 -2.735 -1.928 1.00 0.00 C ATOM 259 C PHE A 20 -0.873 -2.170 -0.624 1.00 0.00 C ATOM 260 O PHE A 20 -0.010 -1.291 -0.644 1.00 0.00 O ATOM 261 CB PHE A 20 -0.853 -4.131 -2.194 1.00 0.00 C ATOM 262 CG PHE A 20 -1.577 -4.900 -3.265 1.00 0.00 C ATOM 263 CD1 PHE A 20 -1.185 -4.805 -4.591 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.650 -5.716 -2.944 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.849 -5.511 -5.576 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.317 -6.425 -3.925 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.917 -6.322 -5.243 1.00 0.00 C ATOM 0 H PHE A 20 -0.255 -1.424 -3.078 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.522 -2.815 -1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.194 -4.026 -2.480 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.875 -4.707 -1.269 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.351 -4.172 -4.857 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.969 -5.799 -1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.533 -5.429 -6.606 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.150 -7.059 -3.661 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.438 -6.874 -6.011 1.00 0.00 H new ATOM 277 N CYS A 21 -1.376 -2.686 0.505 1.00 0.00 N ATOM 278 CA CYS A 21 -0.934 -2.260 1.833 1.00 0.00 C ATOM 279 C CYS A 21 -0.444 -3.456 2.647 1.00 0.00 C ATOM 280 O CYS A 21 -0.913 -4.581 2.445 1.00 0.00 O ATOM 281 CB CYS A 21 -2.075 -1.560 2.576 1.00 0.00 C ATOM 282 SG CYS A 21 -2.969 -0.319 1.585 1.00 0.00 S ATOM 0 H CYS A 21 -2.097 -3.407 0.521 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.109 -1.559 1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.785 -2.313 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.670 -1.075 3.464 1.00 0.00 H new ATOM 288 N GLY A 22 0.496 -3.206 3.570 1.00 0.00 N ATOM 289 CA GLY A 22 1.036 -4.273 4.401 1.00 0.00 C ATOM 290 C GLY A 22 2.128 -3.791 5.335 1.00 0.00 C ATOM 291 O GLY A 22 2.809 -2.807 5.040 1.00 0.00 O ATOM 0 H GLY A 22 0.890 -2.283 3.753 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.230 -4.714 4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.433 -5.061 3.761 1.00 0.00 H new ATOM 295 N SER A 23 2.293 -4.492 6.460 1.00 0.00 N ATOM 296 CA SER A 23 3.303 -4.144 7.456 1.00 0.00 C ATOM 297 C SER A 23 4.471 -5.126 7.426 1.00 0.00 C ATOM 298 O SER A 23 4.272 -6.332 7.254 1.00 0.00 O ATOM 299 CB SER A 23 2.680 -4.109 8.854 1.00 0.00 C ATOM 300 OG SER A 23 2.008 -5.322 9.150 1.00 0.00 O ATOM 0 H SER A 23 1.734 -5.310 6.702 1.00 0.00 H new ATOM 0 HA SER A 23 3.687 -3.154 7.212 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.458 -3.931 9.597 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.979 -3.277 8.921 1.00 0.00 H new ATOM 0 HG SER A 23 1.622 -5.271 10.049 1.00 0.00 H new ATOM 306 N GLY A 24 5.685 -4.590 7.592 1.00 0.00 N ATOM 307 CA GLY A 24 6.887 -5.414 7.590 1.00 0.00 C ATOM 308 C GLY A 24 7.686 -5.296 6.292 1.00 0.00 C ATOM 309 O GLY A 24 7.288 -4.538 5.401 1.00 0.00 O ATOM 0 H GLY A 24 5.855 -3.594 7.728 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.521 -5.125 8.429 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.608 -6.456 7.745 1.00 0.00 H new ATOM 313 N PRO A 25 8.831 -6.035 6.146 1.00 0.00 N ATOM 314 CA PRO A 25 9.668 -5.990 4.935 1.00 0.00 C ATOM 315 C PRO A 25 9.106 -6.864 3.801 1.00 0.00 C ATOM 316 O PRO A 25 9.709 -7.867 3.396 1.00 0.00 O ATOM 317 CB PRO A 25 11.041 -6.514 5.421 1.00 0.00 C ATOM 318 CG PRO A 25 10.888 -6.801 6.885 1.00 0.00 C ATOM 319 CD PRO A 25 9.416 -6.956 7.136 1.00 0.00 C ATOM 0 HA PRO A 25 9.718 -4.988 4.509 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.329 -7.413 4.877 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.823 -5.774 5.250 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.426 -7.708 7.161 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.301 -5.990 7.485 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.083 -7.983 6.983 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.146 -6.682 8.156 1.00 0.00 H new ATOM 327 N ALA A 26 7.934 -6.461 3.298 1.00 0.00 N ATOM 328 CA ALA A 26 7.251 -7.174 2.214 1.00 0.00 C ATOM 329 C ALA A 26 6.617 -6.176 1.252 1.00 0.00 C ATOM 330 O ALA A 26 6.796 -6.274 0.034 1.00 0.00 O ATOM 331 CB ALA A 26 6.200 -8.135 2.769 1.00 0.00 C ATOM 0 H ALA A 26 7.435 -5.636 3.629 1.00 0.00 H new ATOM 0 HA ALA A 26 7.987 -7.765 1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.708 -8.651 1.945 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.682 -8.865 3.419 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.460 -7.574 3.340 1.00 0.00 H new ATOM 337 N TYR A 27 5.876 -5.219 1.818 1.00 0.00 N ATOM 338 CA TYR A 27 5.222 -4.167 1.045 1.00 0.00 C ATOM 339 C TYR A 27 6.000 -2.856 1.184 1.00 0.00 C ATOM 340 O TYR A 27 5.701 -1.869 0.501 1.00 0.00 O ATOM 341 CB TYR A 27 3.774 -3.974 1.516 1.00 0.00 C ATOM 342 CG TYR A 27 2.878 -5.165 1.248 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.126 -5.245 0.082 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.785 -6.209 2.161 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.307 -6.331 -0.166 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.970 -7.298 1.919 1.00 0.00 C ATOM 347 CZ TYR A 27 1.233 -7.355 0.755 1.00 0.00 C ATOM 348 OH TYR A 27 0.420 -8.438 0.512 1.00 0.00 O ATOM 0 H TYR A 27 5.715 -5.154 2.823 1.00 0.00 H new ATOM 0 HA TYR A 27 5.208 -4.463 -0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.775 -3.766 2.586 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.355 -3.098 1.021 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.182 -4.446 -0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.359 -6.168 3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.728 -6.377 -1.077 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.910 -8.101 2.638 1.00 0.00 H new ATOM 0 HH TYR A 27 0.484 -9.069 1.259 1.00 0.00 H new ATOM 358 N CYS A 28 7.006 -2.865 2.074 1.00 0.00 N ATOM 359 CA CYS A 28 7.842 -1.697 2.326 1.00 0.00 C ATOM 360 C CYS A 28 9.145 -1.759 1.525 1.00 0.00 C ATOM 361 O CYS A 28 9.567 -0.756 0.942 1.00 0.00 O ATOM 362 CB CYS A 28 8.147 -1.574 3.821 1.00 0.00 C ATOM 363 SG CYS A 28 7.571 -0.014 4.569 1.00 0.00 S ATOM 0 H CYS A 28 7.256 -3.681 2.632 1.00 0.00 H new ATOM 0 HA CYS A 28 7.289 -0.816 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.684 -2.410 4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.223 -1.661 3.970 1.00 0.00 H new ATOM 369 N GLY A 29 9.772 -2.944 1.505 1.00 0.00 N ATOM 370 CA GLY A 29 11.020 -3.131 0.778 1.00 0.00 C ATOM 371 C GLY A 29 12.166 -3.535 1.685 1.00 0.00 C ATOM 372 O GLY A 29 12.548 -2.777 2.582 1.00 0.00 O ATOM 0 H GLY A 29 9.432 -3.778 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.880 -3.895 0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.278 -2.206 0.262 1.00 0.00 H new ATOM 376 N GLY A 30 12.708 -4.732 1.446 1.00 0.00 N ATOM 377 CA GLY A 30 13.815 -5.239 2.245 1.00 0.00 C ATOM 378 C GLY A 30 13.876 -6.753 2.259 1.00 0.00 C ATOM 379 O GLY A 30 13.246 -7.367 3.145 1.00 0.00 O ATOM 380 OXT GLY A 30 14.557 -7.327 1.381 1.00 0.00 O ATOM 0 H GLY A 30 12.396 -5.363 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 30 14.752 -4.845 1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 30 13.718 -4.873 3.267 1.00 0.00 H new TER 384 GLY A 30