USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ -140:sc= -0.101 (180deg=-0.86) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -63:sc= 0.95 USER MOD Single : A 21 CYS SG : rot 68:sc= 0.0736 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.055) USER MOD Single : A 41 GLN : amide:sc=-0.000491 K(o=-0.00049,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.348 3.842 9.583 1.00 0.00 N ATOM 2 CA ARG A 1 8.436 2.950 9.090 1.00 0.00 C ATOM 3 C ARG A 1 8.325 2.811 7.575 1.00 0.00 C ATOM 4 O ARG A 1 7.324 3.207 6.977 1.00 0.00 O ATOM 5 CB ARG A 1 8.309 1.573 9.749 1.00 0.00 C ATOM 6 CG ARG A 1 8.326 1.713 11.273 1.00 0.00 C ATOM 7 CD ARG A 1 9.701 2.193 11.739 1.00 0.00 C ATOM 8 NE ARG A 1 9.761 2.204 13.204 1.00 0.00 N ATOM 9 CZ ARG A 1 10.897 2.052 13.901 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.059 1.880 13.318 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.844 2.077 15.205 1.00 0.00 N ATOM 0 H1 ARG A 1 7.721 4.465 10.328 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.989 4.419 8.796 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.574 3.265 9.970 1.00 0.00 H new ATOM 0 HA ARG A 1 9.405 3.379 9.344 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.383 1.093 9.431 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.128 0.930 9.426 1.00 0.00 H new ATOM 0 HG2 ARG A 1 7.559 2.419 11.590 1.00 0.00 H new ATOM 0 HG3 ARG A 1 8.089 0.755 11.737 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.477 1.540 11.340 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.896 3.193 11.352 1.00 0.00 H new ATOM 0 HE ARG A 1 8.892 2.334 13.721 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.121 1.858 12.300 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.901 1.768 13.882 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.949 2.210 15.677 1.00 0.00 H new ATOM 0 HH22 ARG A 1 11.697 1.963 15.752 1.00 0.00 H new ATOM 25 N SER A 2 9.360 2.247 6.960 1.00 0.00 N ATOM 26 CA SER A 2 9.373 2.065 5.511 1.00 0.00 C ATOM 27 C SER A 2 8.191 1.224 5.023 1.00 0.00 C ATOM 28 O SER A 2 7.761 1.368 3.879 1.00 0.00 O ATOM 29 CB SER A 2 10.680 1.392 5.087 1.00 0.00 C ATOM 30 OG SER A 2 10.694 0.055 5.571 1.00 0.00 O ATOM 0 H SER A 2 10.196 1.910 7.438 1.00 0.00 H new ATOM 0 HA SER A 2 9.290 3.053 5.058 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.772 1.400 4.001 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.533 1.944 5.483 1.00 0.00 H new ATOM 0 HG SER A 2 11.529 -0.382 5.301 1.00 0.00 H new ATOM 36 N LEU A 3 7.666 0.349 5.880 1.00 0.00 N ATOM 37 CA LEU A 3 6.555 -0.515 5.493 1.00 0.00 C ATOM 38 C LEU A 3 5.375 0.313 4.993 1.00 0.00 C ATOM 39 O LEU A 3 4.754 -0.024 3.985 1.00 0.00 O ATOM 40 CB LEU A 3 6.125 -1.365 6.691 1.00 0.00 C ATOM 41 CG LEU A 3 5.121 -2.438 6.244 1.00 0.00 C ATOM 42 CD1 LEU A 3 5.219 -3.653 7.171 1.00 0.00 C ATOM 43 CD2 LEU A 3 3.697 -1.874 6.302 1.00 0.00 C ATOM 0 H LEU A 3 7.990 0.221 6.839 1.00 0.00 H new ATOM 0 HA LEU A 3 6.885 -1.166 4.683 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.997 -1.838 7.143 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.675 -0.730 7.454 1.00 0.00 H new ATOM 0 HG LEU A 3 5.352 -2.737 5.222 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.506 -4.413 6.852 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.228 -4.062 7.129 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.993 -3.350 8.193 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.989 -2.639 5.984 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.468 -1.570 7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.620 -1.011 5.640 1.00 0.00 H new ATOM 55 N LEU A 4 5.085 1.408 5.688 1.00 0.00 N ATOM 56 CA LEU A 4 3.986 2.280 5.291 1.00 0.00 C ATOM 57 C LEU A 4 4.223 2.826 3.886 1.00 0.00 C ATOM 58 O LEU A 4 3.306 2.874 3.064 1.00 0.00 O ATOM 59 CB LEU A 4 3.860 3.436 6.287 1.00 0.00 C ATOM 60 CG LEU A 4 2.556 4.206 6.040 1.00 0.00 C ATOM 61 CD1 LEU A 4 2.083 4.852 7.346 1.00 0.00 C ATOM 62 CD2 LEU A 4 2.789 5.299 4.991 1.00 0.00 C ATOM 0 H LEU A 4 5.590 1.711 6.521 1.00 0.00 H new ATOM 0 HA LEU A 4 3.061 1.704 5.289 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.876 3.051 7.307 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.713 4.108 6.186 1.00 0.00 H new ATOM 0 HG LEU A 4 1.796 3.512 5.679 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.157 5.398 7.167 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.909 4.077 8.093 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.846 5.541 7.708 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.860 5.843 4.819 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.553 5.990 5.349 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.120 4.843 4.058 1.00 0.00 H new ATOM 74 N GLU A 5 5.464 3.212 3.609 1.00 0.00 N ATOM 75 CA GLU A 5 5.820 3.741 2.295 1.00 0.00 C ATOM 76 C GLU A 5 5.601 2.697 1.199 1.00 0.00 C ATOM 77 O GLU A 5 5.196 3.032 0.086 1.00 0.00 O ATOM 78 CB GLU A 5 7.284 4.182 2.297 1.00 0.00 C ATOM 79 CG GLU A 5 7.602 4.922 0.992 1.00 0.00 C ATOM 80 CD GLU A 5 9.080 5.318 0.904 1.00 0.00 C ATOM 81 OE1 GLU A 5 9.844 4.994 1.802 1.00 0.00 O ATOM 82 OE2 GLU A 5 9.431 5.952 -0.077 1.00 0.00 O ATOM 0 H GLU A 5 6.238 3.169 4.272 1.00 0.00 H new ATOM 0 HA GLU A 5 5.176 4.595 2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.477 4.831 3.151 1.00 0.00 H new ATOM 0 HB3 GLU A 5 7.935 3.314 2.402 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.345 4.288 0.143 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.982 5.816 0.921 1.00 0.00 H new ATOM 89 N GLY A 6 5.869 1.433 1.518 1.00 0.00 N ATOM 90 CA GLY A 6 5.698 0.353 0.550 1.00 0.00 C ATOM 91 C GLY A 6 6.885 0.242 -0.408 1.00 0.00 C ATOM 92 O GLY A 6 6.725 -0.183 -1.551 1.00 0.00 O ATOM 0 H GLY A 6 6.203 1.133 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.572 -0.591 1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.786 0.522 -0.022 1.00 0.00 H new ATOM 96 N GLU A 7 8.077 0.620 0.056 1.00 0.00 N ATOM 97 CA GLU A 7 9.281 0.528 -0.767 1.00 0.00 C ATOM 98 C GLU A 7 10.374 -0.242 -0.032 1.00 0.00 C ATOM 99 O GLU A 7 10.372 -0.321 1.196 1.00 0.00 O ATOM 100 CB GLU A 7 9.790 1.929 -1.111 1.00 0.00 C ATOM 101 CG GLU A 7 8.728 2.676 -1.928 1.00 0.00 C ATOM 102 CD GLU A 7 9.225 4.052 -2.384 1.00 0.00 C ATOM 103 OE1 GLU A 7 10.277 4.488 -1.937 1.00 0.00 O ATOM 104 OE2 GLU A 7 8.536 4.659 -3.187 1.00 0.00 O ATOM 0 H GLU A 7 8.233 0.991 0.993 1.00 0.00 H new ATOM 0 HA GLU A 7 9.029 -0.003 -1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 7 10.015 2.480 -0.198 1.00 0.00 H new ATOM 0 HB3 GLU A 7 10.718 1.861 -1.678 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.455 2.081 -2.799 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.826 2.796 -1.328 1.00 0.00 H new ATOM 111 N ILE A 8 11.306 -0.809 -0.795 1.00 0.00 N ATOM 112 CA ILE A 8 12.416 -1.559 -0.211 1.00 0.00 C ATOM 113 C ILE A 8 13.675 -0.683 -0.213 1.00 0.00 C ATOM 114 O ILE A 8 13.899 0.039 -1.186 1.00 0.00 O ATOM 115 CB ILE A 8 12.640 -2.839 -1.030 1.00 0.00 C ATOM 116 CG1 ILE A 8 13.762 -3.678 -0.413 1.00 0.00 C ATOM 117 CG2 ILE A 8 13.005 -2.490 -2.476 1.00 0.00 C ATOM 118 CD1 ILE A 8 13.232 -4.413 0.819 1.00 0.00 C ATOM 0 H ILE A 8 11.315 -0.764 -1.814 1.00 0.00 H new ATOM 0 HA ILE A 8 12.188 -1.836 0.818 1.00 0.00 H new ATOM 0 HB ILE A 8 11.714 -3.414 -1.021 1.00 0.00 H new ATOM 0 HG12 ILE A 8 14.138 -4.395 -1.143 1.00 0.00 H new ATOM 0 HG13 ILE A 8 14.599 -3.037 -0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.161 -3.407 -3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.195 -1.917 -2.928 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.919 -1.897 -2.487 1.00 0.00 H new ATOM 0 HD11 ILE A 8 14.031 -5.010 1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 8 12.877 -3.687 1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.409 -5.066 0.527 1.00 0.00 H new ATOM 130 N PRO A 9 14.493 -0.705 0.822 1.00 0.00 N ATOM 131 CA PRO A 9 15.720 0.139 0.864 1.00 0.00 C ATOM 132 C PRO A 9 16.934 -0.566 0.265 1.00 0.00 C ATOM 133 O PRO A 9 17.802 -1.057 0.987 1.00 0.00 O ATOM 134 CB PRO A 9 15.909 0.396 2.358 1.00 0.00 C ATOM 135 CG PRO A 9 15.357 -0.814 3.039 1.00 0.00 C ATOM 136 CD PRO A 9 14.382 -1.489 2.068 1.00 0.00 C ATOM 0 HA PRO A 9 15.619 1.050 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 9 16.962 0.539 2.602 1.00 0.00 H new ATOM 0 HB3 PRO A 9 15.383 1.298 2.672 1.00 0.00 H new ATOM 0 HG2 PRO A 9 16.160 -1.499 3.313 1.00 0.00 H new ATOM 0 HG3 PRO A 9 14.847 -0.535 3.961 1.00 0.00 H new ATOM 0 HD2 PRO A 9 14.646 -2.534 1.904 1.00 0.00 H new ATOM 0 HD3 PRO A 9 13.363 -1.475 2.456 1.00 0.00 H new ATOM 144 N PHE A 10 16.988 -0.616 -1.063 1.00 0.00 N ATOM 145 CA PHE A 10 18.129 -1.216 -1.748 1.00 0.00 C ATOM 146 C PHE A 10 19.320 -0.253 -1.844 1.00 0.00 C ATOM 147 O PHE A 10 20.420 -0.627 -1.431 1.00 0.00 O ATOM 148 CB PHE A 10 17.732 -1.713 -3.143 1.00 0.00 C ATOM 149 CG PHE A 10 18.410 -3.007 -3.532 1.00 0.00 C ATOM 150 CD1 PHE A 10 18.189 -4.168 -2.781 1.00 0.00 C ATOM 151 CD2 PHE A 10 19.264 -3.042 -4.640 1.00 0.00 C ATOM 152 CE1 PHE A 10 18.822 -5.363 -3.139 1.00 0.00 C ATOM 153 CE2 PHE A 10 19.898 -4.239 -4.999 1.00 0.00 C ATOM 154 CZ PHE A 10 19.676 -5.400 -4.248 1.00 0.00 C ATOM 0 H PHE A 10 16.263 -0.252 -1.681 1.00 0.00 H new ATOM 0 HA PHE A 10 18.445 -2.069 -1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 10 16.651 -1.852 -3.178 1.00 0.00 H new ATOM 0 HB3 PHE A 10 17.978 -0.947 -3.878 1.00 0.00 H new ATOM 0 HD1 PHE A 10 17.530 -4.141 -1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 10 19.435 -2.146 -5.219 1.00 0.00 H new ATOM 0 HE1 PHE A 10 18.652 -6.258 -2.559 1.00 0.00 H new ATOM 0 HE2 PHE A 10 20.557 -4.266 -5.854 1.00 0.00 H new ATOM 0 HZ PHE A 10 20.163 -6.323 -4.524 1.00 0.00 H new ATOM 164 N PRO A 11 19.153 0.950 -2.361 1.00 0.00 N ATOM 165 CA PRO A 11 20.310 1.879 -2.534 1.00 0.00 C ATOM 166 C PRO A 11 21.169 2.002 -1.270 1.00 0.00 C ATOM 167 O PRO A 11 22.389 1.840 -1.353 1.00 0.00 O ATOM 168 CB PRO A 11 19.711 3.230 -2.938 1.00 0.00 C ATOM 169 CG PRO A 11 18.267 3.001 -3.238 1.00 0.00 C ATOM 170 CD PRO A 11 17.892 1.585 -2.796 1.00 0.00 C ATOM 0 HA PRO A 11 20.991 1.497 -3.295 1.00 0.00 H new ATOM 0 HB2 PRO A 11 19.826 3.958 -2.135 1.00 0.00 H new ATOM 0 HB3 PRO A 11 20.226 3.634 -3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.652 3.735 -2.717 1.00 0.00 H new ATOM 0 HG3 PRO A 11 18.078 3.126 -4.304 1.00 0.00 H new ATOM 0 HD2 PRO A 11 17.166 1.609 -1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.436 1.028 -3.615 1.00 0.00 H new ATOM 178 N PRO A 12 20.591 2.275 -0.117 1.00 0.00 N ATOM 179 CA PRO A 12 21.393 2.413 1.139 1.00 0.00 C ATOM 180 C PRO A 12 22.357 1.248 1.339 1.00 0.00 C ATOM 181 O PRO A 12 23.572 1.425 1.327 1.00 0.00 O ATOM 182 CB PRO A 12 20.350 2.451 2.257 1.00 0.00 C ATOM 183 CG PRO A 12 19.101 2.943 1.612 1.00 0.00 C ATOM 184 CD PRO A 12 19.153 2.480 0.157 1.00 0.00 C ATOM 0 HA PRO A 12 22.021 3.304 1.114 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.205 1.463 2.693 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.663 3.113 3.065 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.221 2.543 2.115 1.00 0.00 H new ATOM 0 HG3 PRO A 12 19.036 4.029 1.671 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.587 1.560 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.724 3.226 -0.512 1.00 0.00 H new ATOM 192 N THR A 13 21.808 0.048 1.491 1.00 0.00 N ATOM 193 CA THR A 13 22.621 -1.133 1.776 1.00 0.00 C ATOM 194 C THR A 13 23.747 -1.328 0.756 1.00 0.00 C ATOM 195 O THR A 13 24.795 -1.881 1.086 1.00 0.00 O ATOM 196 CB THR A 13 21.727 -2.377 1.791 1.00 0.00 C ATOM 197 OG1 THR A 13 20.633 -2.157 2.670 1.00 0.00 O ATOM 198 CG2 THR A 13 22.531 -3.587 2.271 1.00 0.00 C ATOM 0 H THR A 13 20.807 -0.135 1.422 1.00 0.00 H new ATOM 0 HA THR A 13 23.085 -0.982 2.751 1.00 0.00 H new ATOM 0 HB THR A 13 21.357 -2.569 0.784 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.058 -2.950 2.681 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.891 -4.469 2.280 1.00 0.00 H new ATOM 0 HG22 THR A 13 23.372 -3.756 1.598 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.904 -3.400 3.278 1.00 0.00 H new ATOM 206 N SER A 14 23.562 -0.835 -0.463 1.00 0.00 N ATOM 207 CA SER A 14 24.469 -1.175 -1.556 1.00 0.00 C ATOM 208 C SER A 14 25.710 -0.300 -1.480 1.00 0.00 C ATOM 209 O SER A 14 26.842 -0.781 -1.523 1.00 0.00 O ATOM 210 CB SER A 14 23.771 -0.966 -2.900 1.00 0.00 C ATOM 211 OG SER A 14 23.558 0.424 -3.106 1.00 0.00 O ATOM 0 H SER A 14 22.802 -0.205 -0.719 1.00 0.00 H new ATOM 0 HA SER A 14 24.759 -2.222 -1.467 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.379 -1.376 -3.706 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.820 -1.498 -2.916 1.00 0.00 H new ATOM 0 HG SER A 14 22.960 0.770 -2.411 1.00 0.00 H new ATOM 217 N ILE A 15 25.476 0.994 -1.320 1.00 0.00 N ATOM 218 CA ILE A 15 26.570 1.931 -1.101 1.00 0.00 C ATOM 219 C ILE A 15 27.294 1.567 0.195 1.00 0.00 C ATOM 220 O ILE A 15 28.522 1.610 0.262 1.00 0.00 O ATOM 221 CB ILE A 15 26.034 3.364 -1.026 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.288 3.697 -2.322 1.00 0.00 C ATOM 223 CG2 ILE A 15 27.197 4.346 -0.853 1.00 0.00 C ATOM 224 CD1 ILE A 15 24.612 5.063 -2.191 1.00 0.00 C ATOM 0 H ILE A 15 24.548 1.417 -1.337 1.00 0.00 H new ATOM 0 HA ILE A 15 27.270 1.870 -1.934 1.00 0.00 H new ATOM 0 HB ILE A 15 25.357 3.448 -0.176 1.00 0.00 H new ATOM 0 HG12 ILE A 15 25.983 3.703 -3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 15 24.542 2.930 -2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.809 5.363 -0.800 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.735 4.115 0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 15 27.875 4.260 -1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 15 24.082 5.297 -3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 15 23.904 5.041 -1.362 1.00 0.00 H new ATOM 0 HD13 ILE A 15 25.367 5.826 -2.003 1.00 0.00 H new ATOM 236 N LEU A 16 26.531 1.169 1.212 1.00 0.00 N ATOM 237 CA LEU A 16 27.126 0.783 2.487 1.00 0.00 C ATOM 238 C LEU A 16 28.014 -0.450 2.312 1.00 0.00 C ATOM 239 O LEU A 16 29.080 -0.544 2.916 1.00 0.00 O ATOM 240 CB LEU A 16 26.016 0.511 3.519 1.00 0.00 C ATOM 241 CG LEU A 16 25.731 1.744 4.398 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.943 2.046 5.281 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.402 2.975 3.543 1.00 0.00 C ATOM 0 H LEU A 16 25.513 1.106 1.178 1.00 0.00 H new ATOM 0 HA LEU A 16 27.750 1.600 2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.103 0.216 3.001 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.307 -0.327 4.153 1.00 0.00 H new ATOM 0 HG LEU A 16 24.866 1.518 5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 16 26.734 2.919 5.900 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.149 1.188 5.921 1.00 0.00 H new ATOM 0 HD13 LEU A 16 27.810 2.246 4.652 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.206 3.828 4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.246 3.202 2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.520 2.771 2.936 1.00 0.00 H new ATOM 255 N LEU A 17 27.588 -1.382 1.461 1.00 0.00 N ATOM 256 CA LEU A 17 28.335 -2.622 1.269 1.00 0.00 C ATOM 257 C LEU A 17 29.712 -2.324 0.683 1.00 0.00 C ATOM 258 O LEU A 17 30.731 -2.831 1.156 1.00 0.00 O ATOM 259 CB LEU A 17 27.563 -3.555 0.333 1.00 0.00 C ATOM 260 CG LEU A 17 28.183 -4.957 0.366 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.119 -5.999 0.010 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.328 -5.041 -0.648 1.00 0.00 C ATOM 0 H LEU A 17 26.740 -1.304 0.900 1.00 0.00 H new ATOM 0 HA LEU A 17 28.462 -3.109 2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.517 -3.603 0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.583 -3.163 -0.684 1.00 0.00 H new ATOM 0 HG LEU A 17 28.567 -5.153 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.562 -6.995 0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.303 -5.947 0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.733 -5.798 -0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.765 -6.039 -0.621 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.944 -4.840 -1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.091 -4.304 -0.398 1.00 0.00 H new ATOM 274 N LEU A 18 29.739 -1.468 -0.332 1.00 0.00 N ATOM 275 CA LEU A 18 31.001 -1.069 -0.944 1.00 0.00 C ATOM 276 C LEU A 18 31.896 -0.410 0.101 1.00 0.00 C ATOM 277 O LEU A 18 33.086 -0.711 0.198 1.00 0.00 O ATOM 278 CB LEU A 18 30.739 -0.092 -2.093 1.00 0.00 C ATOM 279 CG LEU A 18 32.053 0.219 -2.815 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.492 -1.002 -3.623 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.844 1.405 -3.759 1.00 0.00 C ATOM 0 H LEU A 18 28.910 -1.040 -0.745 1.00 0.00 H new ATOM 0 HA LEU A 18 31.501 -1.954 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.021 -0.522 -2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.298 0.827 -1.708 1.00 0.00 H new ATOM 0 HG LEU A 18 32.822 0.465 -2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.427 -0.781 -4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.638 -1.849 -2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.724 -1.248 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.778 1.629 -4.274 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.076 1.156 -4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.529 2.276 -3.185 1.00 0.00 H new ATOM 293 N LEU A 19 31.301 0.456 0.915 1.00 0.00 N ATOM 294 CA LEU A 19 32.051 1.126 1.973 1.00 0.00 C ATOM 295 C LEU A 19 32.683 0.099 2.910 1.00 0.00 C ATOM 296 O LEU A 19 33.828 0.256 3.335 1.00 0.00 O ATOM 297 CB LEU A 19 31.119 2.046 2.765 1.00 0.00 C ATOM 298 CG LEU A 19 31.929 2.845 3.788 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.809 3.863 3.063 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.973 3.580 4.731 1.00 0.00 C ATOM 0 H LEU A 19 30.314 0.709 0.865 1.00 0.00 H new ATOM 0 HA LEU A 19 32.844 1.719 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.600 2.724 2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.355 1.456 3.272 1.00 0.00 H new ATOM 0 HG LEU A 19 32.559 2.165 4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.385 4.431 3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.490 3.342 2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 19 32.181 4.543 2.488 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.548 4.150 5.461 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.344 4.259 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.345 2.856 5.250 1.00 0.00 H new ATOM 312 N ALA A 20 31.948 -0.970 3.202 1.00 0.00 N ATOM 313 CA ALA A 20 32.439 -1.986 4.124 1.00 0.00 C ATOM 314 C ALA A 20 33.724 -2.610 3.594 1.00 0.00 C ATOM 315 O ALA A 20 34.711 -2.739 4.318 1.00 0.00 O ATOM 316 CB ALA A 20 31.381 -3.076 4.313 1.00 0.00 C ATOM 0 H ALA A 20 31.021 -1.153 2.818 1.00 0.00 H new ATOM 0 HA ALA A 20 32.646 -1.511 5.083 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.756 -3.831 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.471 -2.633 4.719 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.161 -3.540 3.352 1.00 0.00 H new ATOM 322 N CYS A 21 33.725 -2.951 2.309 1.00 0.00 N ATOM 323 CA CYS A 21 34.885 -3.600 1.709 1.00 0.00 C ATOM 324 C CYS A 21 36.120 -2.719 1.860 1.00 0.00 C ATOM 325 O CYS A 21 37.177 -3.174 2.299 1.00 0.00 O ATOM 326 CB CYS A 21 34.626 -3.870 0.226 1.00 0.00 C ATOM 327 SG CYS A 21 33.239 -5.019 0.054 1.00 0.00 S ATOM 0 H CYS A 21 32.946 -2.791 1.670 1.00 0.00 H new ATOM 0 HA CYS A 21 35.058 -4.546 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.405 -2.936 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.518 -4.288 -0.239 1.00 0.00 H new ATOM 0 HG CYS A 21 32.142 -4.436 0.437 1.00 0.00 H new ATOM 333 N ILE A 22 35.961 -1.442 1.539 1.00 0.00 N ATOM 334 CA ILE A 22 37.076 -0.505 1.627 1.00 0.00 C ATOM 335 C ILE A 22 37.620 -0.461 3.053 1.00 0.00 C ATOM 336 O ILE A 22 38.833 -0.444 3.264 1.00 0.00 O ATOM 337 CB ILE A 22 36.626 0.898 1.193 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.020 0.858 -0.219 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.818 1.860 1.206 1.00 0.00 C ATOM 340 CD1 ILE A 22 37.020 0.309 -1.247 1.00 0.00 C ATOM 0 H ILE A 22 35.083 -1.034 1.219 1.00 0.00 H new ATOM 0 HA ILE A 22 37.868 -0.844 0.959 1.00 0.00 H new ATOM 0 HB ILE A 22 35.869 1.246 1.895 1.00 0.00 H new ATOM 0 HG12 ILE A 22 35.124 0.237 -0.214 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.710 1.861 -0.511 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.488 2.852 0.897 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.232 1.913 2.213 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.583 1.501 0.518 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.557 0.295 -2.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 37.905 0.946 -1.270 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.309 -0.704 -0.968 1.00 0.00 H new ATOM 352 N PHE A 23 36.722 -0.468 4.030 1.00 0.00 N ATOM 353 CA PHE A 23 37.127 -0.372 5.427 1.00 0.00 C ATOM 354 C PHE A 23 38.054 -1.523 5.799 1.00 0.00 C ATOM 355 O PHE A 23 39.100 -1.317 6.413 1.00 0.00 O ATOM 356 CB PHE A 23 35.894 -0.393 6.332 1.00 0.00 C ATOM 357 CG PHE A 23 36.214 -0.158 7.789 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.503 -1.242 8.627 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.221 1.145 8.303 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.799 -1.023 9.977 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.517 1.363 9.653 1.00 0.00 C ATOM 362 CZ PHE A 23 36.806 0.279 10.491 1.00 0.00 C ATOM 0 H PHE A 23 35.715 -0.539 3.883 1.00 0.00 H new ATOM 0 HA PHE A 23 37.662 0.567 5.565 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.192 0.370 5.995 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.393 -1.356 6.229 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.497 -2.247 8.231 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.998 1.981 7.657 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.022 -1.859 10.623 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.523 2.368 10.049 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.034 0.447 11.533 1.00 0.00 H new ATOM 372 N LEU A 24 37.677 -2.732 5.399 1.00 0.00 N ATOM 373 CA LEU A 24 38.461 -3.913 5.751 1.00 0.00 C ATOM 374 C LEU A 24 39.879 -3.804 5.203 1.00 0.00 C ATOM 375 O LEU A 24 40.849 -4.076 5.911 1.00 0.00 O ATOM 376 CB LEU A 24 37.795 -5.181 5.204 1.00 0.00 C ATOM 377 CG LEU A 24 36.732 -5.682 6.186 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.463 -4.840 6.050 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.406 -7.145 5.878 1.00 0.00 C ATOM 0 H LEU A 24 36.846 -2.921 4.839 1.00 0.00 H new ATOM 0 HA LEU A 24 38.507 -3.973 6.838 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.338 -4.973 4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.546 -5.955 5.042 1.00 0.00 H new ATOM 0 HG LEU A 24 37.113 -5.597 7.204 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.710 -5.201 6.751 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.693 -3.797 6.269 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.080 -4.921 5.033 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.649 -7.504 6.576 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.028 -7.227 4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.308 -7.748 5.979 1.00 0.00 H new ATOM 391 N ILE A 25 39.998 -3.379 3.951 1.00 0.00 N ATOM 392 CA ILE A 25 41.312 -3.273 3.323 1.00 0.00 C ATOM 393 C ILE A 25 42.185 -2.270 4.073 1.00 0.00 C ATOM 394 O ILE A 25 43.336 -2.556 4.403 1.00 0.00 O ATOM 395 CB ILE A 25 41.163 -2.850 1.855 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.246 -3.830 1.106 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.535 -2.819 1.172 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.768 -5.275 1.174 1.00 0.00 C ATOM 0 H ILE A 25 39.215 -3.106 3.357 1.00 0.00 H new ATOM 0 HA ILE A 25 41.795 -4.249 3.363 1.00 0.00 H new ATOM 0 HB ILE A 25 40.722 -1.854 1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.244 -3.786 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.163 -3.523 0.063 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.417 -2.518 0.131 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.181 -2.106 1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.985 -3.811 1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 25 40.089 -5.933 0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.759 -5.325 0.724 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.826 -5.592 2.215 1.00 0.00 H new ATOM 410 N LYS A 26 41.622 -1.107 4.373 1.00 0.00 N ATOM 411 CA LYS A 26 42.394 -0.028 4.975 1.00 0.00 C ATOM 412 C LYS A 26 42.952 -0.429 6.338 1.00 0.00 C ATOM 413 O LYS A 26 44.119 -0.171 6.636 1.00 0.00 O ATOM 414 CB LYS A 26 41.514 1.214 5.133 1.00 0.00 C ATOM 415 CG LYS A 26 42.390 2.427 5.451 1.00 0.00 C ATOM 416 CD LYS A 26 41.522 3.550 6.023 1.00 0.00 C ATOM 417 CE LYS A 26 40.639 4.126 4.915 1.00 0.00 C ATOM 418 NZ LYS A 26 39.674 5.097 5.503 1.00 0.00 N ATOM 0 H LYS A 26 40.639 -0.887 4.211 1.00 0.00 H new ATOM 0 HA LYS A 26 43.233 0.189 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.949 1.391 4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.788 1.058 5.931 1.00 0.00 H new ATOM 0 HG2 LYS A 26 43.164 2.152 6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 26 42.897 2.769 4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.903 3.168 6.835 1.00 0.00 H new ATOM 0 HD3 LYS A 26 42.153 4.333 6.444 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.255 4.619 4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 26 40.102 3.324 4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.073 5.489 4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 39.078 4.613 6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.196 5.868 5.966 1.00 0.00 H new ATOM 432 N ILE A 27 42.119 -1.060 7.158 1.00 0.00 N ATOM 433 CA ILE A 27 42.531 -1.412 8.514 1.00 0.00 C ATOM 434 C ILE A 27 43.584 -2.521 8.523 1.00 0.00 C ATOM 435 O ILE A 27 44.492 -2.502 9.356 1.00 0.00 O ATOM 436 CB ILE A 27 41.313 -1.807 9.360 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.746 -2.014 10.813 1.00 0.00 C ATOM 438 CG2 ILE A 27 40.675 -3.091 8.829 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.513 -2.012 11.719 1.00 0.00 C ATOM 0 H ILE A 27 41.168 -1.336 6.914 1.00 0.00 H new ATOM 0 HA ILE A 27 42.992 -0.529 8.956 1.00 0.00 H new ATOM 0 HB ILE A 27 40.577 -1.005 9.303 1.00 0.00 H new ATOM 0 HG12 ILE A 27 42.282 -2.958 10.913 1.00 0.00 H new ATOM 0 HG13 ILE A 27 42.433 -1.224 11.115 1.00 0.00 H new ATOM 0 HG21 ILE A 27 39.814 -3.351 9.445 1.00 0.00 H new ATOM 0 HG22 ILE A 27 40.352 -2.938 7.799 1.00 0.00 H new ATOM 0 HG23 ILE A 27 41.404 -3.901 8.864 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.822 -2.159 12.754 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.996 -1.057 11.627 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.842 -2.818 11.422 1.00 0.00 H new ATOM 451 N LEU A 28 43.472 -3.480 7.605 1.00 0.00 N ATOM 452 CA LEU A 28 44.459 -4.553 7.521 1.00 0.00 C ATOM 453 C LEU A 28 45.833 -3.994 7.162 1.00 0.00 C ATOM 454 O LEU A 28 46.848 -4.410 7.721 1.00 0.00 O ATOM 455 CB LEU A 28 44.032 -5.584 6.473 1.00 0.00 C ATOM 456 CG LEU A 28 42.757 -6.293 6.934 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.204 -7.144 5.789 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.079 -7.198 8.125 1.00 0.00 C ATOM 0 H LEU A 28 42.719 -3.536 6.919 1.00 0.00 H new ATOM 0 HA LEU A 28 44.521 -5.036 8.496 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.860 -5.093 5.515 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.829 -6.312 6.320 1.00 0.00 H new ATOM 0 HG LEU A 28 42.016 -5.550 7.229 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.296 -7.649 6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.975 -6.504 4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.946 -7.886 5.496 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.171 -7.703 8.454 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.820 -7.940 7.828 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.476 -6.596 8.943 1.00 0.00 H new ATOM 470 N ALA A 29 45.856 -3.053 6.225 1.00 0.00 N ATOM 471 CA ALA A 29 47.104 -2.408 5.830 1.00 0.00 C ATOM 472 C ALA A 29 47.718 -1.626 6.991 1.00 0.00 C ATOM 473 O ALA A 29 48.940 -1.571 7.133 1.00 0.00 O ATOM 474 CB ALA A 29 46.849 -1.459 4.657 1.00 0.00 C ATOM 0 H ALA A 29 45.030 -2.721 5.727 1.00 0.00 H new ATOM 0 HA ALA A 29 47.805 -3.188 5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.784 -0.980 4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.452 -2.023 3.813 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.129 -0.697 4.955 1.00 0.00 H new ATOM 480 N ALA A 30 46.869 -1.022 7.820 1.00 0.00 N ATOM 481 CA ALA A 30 47.349 -0.227 8.947 1.00 0.00 C ATOM 482 C ALA A 30 47.528 -1.084 10.200 1.00 0.00 C ATOM 483 O ALA A 30 47.322 -0.616 11.320 1.00 0.00 O ATOM 484 CB ALA A 30 46.360 0.905 9.236 1.00 0.00 C ATOM 0 H ALA A 30 45.854 -1.067 7.734 1.00 0.00 H new ATOM 0 HA ALA A 30 48.321 0.187 8.679 1.00 0.00 H new ATOM 0 HB1 ALA A 30 46.720 1.497 10.077 1.00 0.00 H new ATOM 0 HB2 ALA A 30 46.269 1.542 8.356 1.00 0.00 H new ATOM 0 HB3 ALA A 30 45.385 0.483 9.480 1.00 0.00 H new ATOM 490 N SER A 31 47.938 -2.338 10.015 1.00 0.00 N ATOM 491 CA SER A 31 48.118 -3.245 11.144 1.00 0.00 C ATOM 492 C SER A 31 49.076 -2.653 12.174 1.00 0.00 C ATOM 493 O SER A 31 48.853 -2.767 13.380 1.00 0.00 O ATOM 494 CB SER A 31 48.666 -4.585 10.650 1.00 0.00 C ATOM 495 OG SER A 31 48.665 -5.515 11.724 1.00 0.00 O ATOM 0 H SER A 31 48.149 -2.745 9.104 1.00 0.00 H new ATOM 0 HA SER A 31 47.148 -3.395 11.618 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.056 -4.960 9.828 1.00 0.00 H new ATOM 0 HB3 SER A 31 49.678 -4.458 10.264 1.00 0.00 H new ATOM 0 HG SER A 31 49.014 -6.376 11.412 1.00 0.00 H new ATOM 501 N ALA A 32 50.125 -1.990 11.697 1.00 0.00 N ATOM 502 CA ALA A 32 51.119 -1.413 12.594 1.00 0.00 C ATOM 503 C ALA A 32 50.483 -0.373 13.512 1.00 0.00 C ATOM 504 O ALA A 32 50.676 -0.404 14.727 1.00 0.00 O ATOM 505 CB ALA A 32 52.238 -0.759 11.781 1.00 0.00 C ATOM 0 H ALA A 32 50.308 -1.840 10.705 1.00 0.00 H new ATOM 0 HA ALA A 32 51.532 -2.215 13.207 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.977 -0.330 12.458 1.00 0.00 H new ATOM 0 HB2 ALA A 32 52.716 -1.509 11.151 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.820 0.029 11.154 1.00 0.00 H new ATOM 511 N LEU A 33 49.702 0.533 12.932 1.00 0.00 N ATOM 512 CA LEU A 33 49.082 1.600 13.713 1.00 0.00 C ATOM 513 C LEU A 33 48.157 1.029 14.785 1.00 0.00 C ATOM 514 O LEU A 33 48.101 1.540 15.903 1.00 0.00 O ATOM 515 CB LEU A 33 48.283 2.524 12.790 1.00 0.00 C ATOM 516 CG LEU A 33 49.197 3.102 11.705 1.00 0.00 C ATOM 517 CD1 LEU A 33 48.365 3.950 10.740 1.00 0.00 C ATOM 518 CD2 LEU A 33 50.273 3.983 12.344 1.00 0.00 C ATOM 0 H LEU A 33 49.485 0.551 11.936 1.00 0.00 H new ATOM 0 HA LEU A 33 49.875 2.165 14.204 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.464 1.972 12.330 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.837 3.332 13.369 1.00 0.00 H new ATOM 0 HG LEU A 33 49.673 2.283 11.166 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.013 4.363 9.967 1.00 0.00 H new ATOM 0 HD12 LEU A 33 47.599 3.328 10.277 1.00 0.00 H new ATOM 0 HD13 LEU A 33 47.890 4.764 11.288 1.00 0.00 H new ATOM 0 HD21 LEU A 33 50.919 4.390 11.566 1.00 0.00 H new ATOM 0 HD22 LEU A 33 49.799 4.801 12.887 1.00 0.00 H new ATOM 0 HD23 LEU A 33 50.869 3.386 13.035 1.00 0.00 H new ATOM 530 N TRP A 34 47.434 -0.032 14.440 1.00 0.00 N ATOM 531 CA TRP A 34 46.502 -0.646 15.379 1.00 0.00 C ATOM 532 C TRP A 34 47.235 -1.202 16.594 1.00 0.00 C ATOM 533 O TRP A 34 46.804 -1.011 17.731 1.00 0.00 O ATOM 534 CB TRP A 34 45.731 -1.772 14.688 1.00 0.00 C ATOM 535 CG TRP A 34 44.624 -2.331 15.522 1.00 0.00 C ATOM 536 CD1 TRP A 34 44.651 -3.531 16.146 1.00 0.00 C ATOM 537 CD2 TRP A 34 43.331 -1.735 15.837 1.00 0.00 C ATOM 538 NE1 TRP A 34 43.459 -3.711 16.823 1.00 0.00 N ATOM 539 CE2 TRP A 34 42.612 -2.632 16.664 1.00 0.00 C ATOM 540 CE3 TRP A 34 42.719 -0.518 15.491 1.00 0.00 C ATOM 541 CZ2 TRP A 34 41.329 -2.331 17.129 1.00 0.00 C ATOM 542 CZ3 TRP A 34 41.432 -0.212 15.956 1.00 0.00 C ATOM 543 CH2 TRP A 34 40.738 -1.114 16.772 1.00 0.00 C ATOM 0 H TRP A 34 47.475 -0.481 13.525 1.00 0.00 H new ATOM 0 HA TRP A 34 45.806 0.122 15.716 1.00 0.00 H new ATOM 0 HB2 TRP A 34 45.317 -1.398 13.752 1.00 0.00 H new ATOM 0 HB3 TRP A 34 46.424 -2.574 14.433 1.00 0.00 H new ATOM 0 HD1 TRP A 34 45.470 -4.234 16.120 1.00 0.00 H new ATOM 0 HE1 TRP A 34 43.233 -4.540 17.373 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.244 0.186 14.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 40.799 -3.031 17.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 40.972 0.726 15.683 1.00 0.00 H new ATOM 0 HH2 TRP A 34 39.747 -0.870 17.126 1.00 0.00 H new ATOM 554 N ALA A 35 48.345 -1.889 16.346 1.00 0.00 N ATOM 555 CA ALA A 35 49.115 -2.490 17.430 1.00 0.00 C ATOM 556 C ALA A 35 49.641 -1.417 18.378 1.00 0.00 C ATOM 557 O ALA A 35 49.600 -1.577 19.597 1.00 0.00 O ATOM 558 CB ALA A 35 50.289 -3.287 16.857 1.00 0.00 C ATOM 0 H ALA A 35 48.729 -2.043 15.414 1.00 0.00 H new ATOM 0 HA ALA A 35 48.458 -3.158 17.987 1.00 0.00 H new ATOM 0 HB1 ALA A 35 50.859 -3.732 17.672 1.00 0.00 H new ATOM 0 HB2 ALA A 35 49.911 -4.075 16.206 1.00 0.00 H new ATOM 0 HB3 ALA A 35 50.935 -2.622 16.284 1.00 0.00 H new ATOM 564 N ALA A 36 50.131 -0.321 17.808 1.00 0.00 N ATOM 565 CA ALA A 36 50.638 0.785 18.614 1.00 0.00 C ATOM 566 C ALA A 36 49.536 1.378 19.490 1.00 0.00 C ATOM 567 O ALA A 36 49.788 1.783 20.624 1.00 0.00 O ATOM 568 CB ALA A 36 51.209 1.875 17.704 1.00 0.00 C ATOM 0 H ALA A 36 50.188 -0.175 16.800 1.00 0.00 H new ATOM 0 HA ALA A 36 51.424 0.398 19.262 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.585 2.697 18.313 1.00 0.00 H new ATOM 0 HB2 ALA A 36 52.023 1.462 17.108 1.00 0.00 H new ATOM 0 HB3 ALA A 36 50.426 2.243 17.042 1.00 0.00 H new ATOM 574 N ALA A 37 48.315 1.427 18.963 1.00 0.00 N ATOM 575 CA ALA A 37 47.190 1.973 19.716 1.00 0.00 C ATOM 576 C ALA A 37 46.943 1.172 20.994 1.00 0.00 C ATOM 577 O ALA A 37 46.585 1.736 22.028 1.00 0.00 O ATOM 578 CB ALA A 37 45.927 1.957 18.853 1.00 0.00 C ATOM 0 H ALA A 37 48.081 1.098 18.026 1.00 0.00 H new ATOM 0 HA ALA A 37 47.434 2.999 19.991 1.00 0.00 H new ATOM 0 HB1 ALA A 37 45.092 2.366 19.422 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.088 2.562 17.961 1.00 0.00 H new ATOM 0 HB3 ALA A 37 45.699 0.932 18.561 1.00 0.00 H new ATOM 584 N TRP A 38 47.133 -0.143 20.920 1.00 0.00 N ATOM 585 CA TRP A 38 46.931 -1.004 22.082 1.00 0.00 C ATOM 586 C TRP A 38 47.771 -0.535 23.268 1.00 0.00 C ATOM 587 O TRP A 38 47.330 -0.606 24.416 1.00 0.00 O ATOM 588 CB TRP A 38 47.302 -2.445 21.730 1.00 0.00 C ATOM 589 CG TRP A 38 46.954 -3.430 22.801 1.00 0.00 C ATOM 590 CD1 TRP A 38 47.850 -4.064 23.593 1.00 0.00 C ATOM 591 CD2 TRP A 38 45.638 -3.901 23.214 1.00 0.00 C ATOM 592 NE1 TRP A 38 47.169 -4.897 24.461 1.00 0.00 N ATOM 593 CE2 TRP A 38 45.803 -4.831 24.268 1.00 0.00 C ATOM 594 CE3 TRP A 38 44.332 -3.617 22.780 1.00 0.00 C ATOM 595 CZ2 TRP A 38 44.709 -5.457 24.870 1.00 0.00 C ATOM 596 CZ3 TRP A 38 43.230 -4.242 23.382 1.00 0.00 C ATOM 597 CH2 TRP A 38 43.417 -5.160 24.425 1.00 0.00 C ATOM 0 H TRP A 38 47.424 -0.633 20.074 1.00 0.00 H new ATOM 0 HA TRP A 38 45.879 -0.952 22.364 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.793 -2.728 20.808 1.00 0.00 H new ATOM 0 HB3 TRP A 38 48.373 -2.498 21.533 1.00 0.00 H new ATOM 0 HD1 TRP A 38 48.922 -3.939 23.553 1.00 0.00 H new ATOM 0 HE1 TRP A 38 47.620 -5.488 25.159 1.00 0.00 H new ATOM 0 HE3 TRP A 38 44.176 -2.912 21.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 44.860 -6.164 25.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 42.231 -4.015 23.040 1.00 0.00 H new ATOM 0 HH2 TRP A 38 42.564 -5.637 24.884 1.00 0.00 H new ATOM 608 N HIS A 39 48.981 -0.058 22.989 1.00 0.00 N ATOM 609 CA HIS A 39 49.875 0.414 24.042 1.00 0.00 C ATOM 610 C HIS A 39 49.923 1.939 24.054 1.00 0.00 C ATOM 611 O HIS A 39 49.829 2.581 23.008 1.00 0.00 O ATOM 612 CB HIS A 39 51.283 -0.138 23.818 1.00 0.00 C ATOM 613 CG HIS A 39 51.365 -1.636 23.938 1.00 0.00 C ATOM 614 ND1 HIS A 39 51.252 -2.473 22.840 1.00 0.00 N ATOM 615 CD2 HIS A 39 51.551 -2.462 25.020 1.00 0.00 C ATOM 616 CE1 HIS A 39 51.369 -3.738 23.279 1.00 0.00 C ATOM 617 NE2 HIS A 39 51.553 -3.790 24.601 1.00 0.00 N ATOM 0 H HIS A 39 49.364 0.012 22.046 1.00 0.00 H new ATOM 0 HA HIS A 39 49.496 0.062 25.002 1.00 0.00 H new ATOM 0 HB2 HIS A 39 51.628 0.159 22.828 1.00 0.00 H new ATOM 0 HB3 HIS A 39 51.962 0.314 24.541 1.00 0.00 H new ATOM 0 HD2 HIS A 39 51.677 -2.132 26.041 1.00 0.00 H new ATOM 0 HE1 HIS A 39 51.320 -4.607 22.640 1.00 0.00 H new ATOM 0 HE2 HIS A 39 51.670 -4.622 25.179 1.00 0.00 H new ATOM 625 N GLY A 40 50.069 2.512 25.244 1.00 0.00 N ATOM 626 CA GLY A 40 50.109 3.964 25.380 1.00 0.00 C ATOM 627 C GLY A 40 51.466 4.514 24.956 1.00 0.00 C ATOM 628 O GLY A 40 52.341 3.765 24.521 1.00 0.00 O ATOM 0 H GLY A 40 50.161 1.999 26.121 1.00 0.00 H new ATOM 0 HA2 GLY A 40 49.324 4.412 24.770 1.00 0.00 H new ATOM 0 HA3 GLY A 40 49.907 4.242 26.414 1.00 0.00 H new ATOM 632 N GLN A 41 51.634 5.827 25.085 1.00 0.00 N ATOM 633 CA GLN A 41 52.880 6.477 24.688 1.00 0.00 C ATOM 634 C GLN A 41 53.681 6.898 25.916 1.00 0.00 C ATOM 635 O GLN A 41 53.113 7.268 26.944 1.00 0.00 O ATOM 636 CB GLN A 41 52.572 7.709 23.834 1.00 0.00 C ATOM 637 CG GLN A 41 51.887 7.274 22.536 1.00 0.00 C ATOM 638 CD GLN A 41 51.491 8.492 21.703 1.00 0.00 C ATOM 639 OE1 GLN A 41 51.420 9.609 22.217 1.00 0.00 O ATOM 640 NE2 GLN A 41 51.225 8.341 20.435 1.00 0.00 N ATOM 0 H GLN A 41 50.927 6.460 25.459 1.00 0.00 H new ATOM 0 HA GLN A 41 53.471 5.767 24.109 1.00 0.00 H new ATOM 0 HB2 GLN A 41 51.928 8.395 24.385 1.00 0.00 H new ATOM 0 HB3 GLN A 41 53.492 8.248 23.609 1.00 0.00 H new ATOM 0 HG2 GLN A 41 52.558 6.636 21.961 1.00 0.00 H new ATOM 0 HG3 GLN A 41 51.002 6.681 22.766 1.00 0.00 H new ATOM 0 HE21 GLN A 41 51.283 7.416 20.008 1.00 0.00 H new ATOM 0 HE22 GLN A 41 50.959 9.148 19.870 1.00 0.00 H new ATOM 649 N LYS A 42 55.004 6.842 25.799 1.00 0.00 N ATOM 650 CA LYS A 42 55.882 7.230 26.897 1.00 0.00 C ATOM 651 C LYS A 42 57.043 8.082 26.374 1.00 0.00 C ATOM 652 O LYS A 42 57.331 8.045 25.177 1.00 0.00 O ATOM 653 CB LYS A 42 56.433 5.982 27.590 1.00 0.00 C ATOM 654 CG LYS A 42 55.412 5.464 28.606 1.00 0.00 C ATOM 655 CD LYS A 42 56.084 4.456 29.540 1.00 0.00 C ATOM 656 CE LYS A 42 55.051 3.904 30.524 1.00 0.00 C ATOM 657 NZ LYS A 42 55.695 2.881 31.395 1.00 0.00 N ATOM 0 H LYS A 42 55.490 6.533 24.957 1.00 0.00 H new ATOM 0 HA LYS A 42 55.306 7.817 27.613 1.00 0.00 H new ATOM 0 HB2 LYS A 42 56.650 5.210 26.852 1.00 0.00 H new ATOM 0 HB3 LYS A 42 57.372 6.217 28.091 1.00 0.00 H new ATOM 0 HG2 LYS A 42 55.005 6.294 29.183 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.575 4.994 28.089 1.00 0.00 H new ATOM 0 HD2 LYS A 42 56.521 3.643 28.961 1.00 0.00 H new ATOM 0 HD3 LYS A 42 56.899 4.934 30.083 1.00 0.00 H new ATOM 0 HE2 LYS A 42 54.644 4.712 31.132 1.00 0.00 H new ATOM 0 HE3 LYS A 42 54.215 3.462 29.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 54.994 2.504 32.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 56.063 2.106 30.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 56.478 3.317 31.922 1.00 0.00 H new ATOM 671 N PRO A 43 57.709 8.839 27.222 1.00 0.00 N ATOM 672 CA PRO A 43 58.861 9.679 26.770 1.00 0.00 C ATOM 673 C PRO A 43 59.988 8.829 26.191 1.00 0.00 C ATOM 674 O PRO A 43 60.601 9.193 25.187 1.00 0.00 O ATOM 675 CB PRO A 43 59.319 10.424 28.030 1.00 0.00 C ATOM 676 CG PRO A 43 58.761 9.655 29.179 1.00 0.00 C ATOM 677 CD PRO A 43 57.477 9.003 28.672 1.00 0.00 C ATOM 0 HA PRO A 43 58.574 10.360 25.969 1.00 0.00 H new ATOM 0 HB2 PRO A 43 60.407 10.472 28.083 1.00 0.00 H new ATOM 0 HB3 PRO A 43 58.954 11.451 28.032 1.00 0.00 H new ATOM 0 HG2 PRO A 43 59.470 8.902 29.524 1.00 0.00 H new ATOM 0 HG3 PRO A 43 58.556 10.312 30.024 1.00 0.00 H new ATOM 0 HD2 PRO A 43 57.297 8.044 29.159 1.00 0.00 H new ATOM 0 HD3 PRO A 43 56.607 9.629 28.869 1.00 0.00 H new ATOM 685 N GLY A 44 60.255 7.694 26.830 1.00 0.00 N ATOM 686 CA GLY A 44 61.301 6.793 26.359 1.00 0.00 C ATOM 687 C GLY A 44 62.673 7.453 26.449 1.00 0.00 C ATOM 688 O GLY A 44 63.098 7.880 27.523 1.00 0.00 O ATOM 0 H GLY A 44 59.766 7.378 27.668 1.00 0.00 H new ATOM 0 HA2 GLY A 44 61.293 5.879 26.953 1.00 0.00 H new ATOM 0 HA3 GLY A 44 61.100 6.504 25.327 1.00 0.00 H new ATOM 692 N THR A 45 63.361 7.533 25.313 1.00 0.00 N ATOM 693 CA THR A 45 64.689 8.138 25.263 1.00 0.00 C ATOM 694 C THR A 45 64.690 9.339 24.322 1.00 0.00 C ATOM 695 O THR A 45 64.057 9.313 23.267 1.00 0.00 O ATOM 696 CB THR A 45 65.710 7.106 24.776 1.00 0.00 C ATOM 697 OG1 THR A 45 65.632 5.946 25.592 1.00 0.00 O ATOM 698 CG2 THR A 45 67.118 7.696 24.858 1.00 0.00 C ATOM 0 H THR A 45 63.021 7.187 24.416 1.00 0.00 H new ATOM 0 HA THR A 45 64.958 8.473 26.265 1.00 0.00 H new ATOM 0 HB THR A 45 65.492 6.840 23.742 1.00 0.00 H new ATOM 0 HG1 THR A 45 66.283 5.283 25.281 1.00 0.00 H new ATOM 0 HG21 THR A 45 67.842 6.959 24.511 1.00 0.00 H new ATOM 0 HG22 THR A 45 67.177 8.586 24.231 1.00 0.00 H new ATOM 0 HG23 THR A 45 67.340 7.964 25.891 1.00 0.00 H new ATOM 706 N HIS A 46 65.402 10.390 24.715 1.00 0.00 N ATOM 707 CA HIS A 46 65.481 11.598 23.901 1.00 0.00 C ATOM 708 C HIS A 46 64.087 12.156 23.632 1.00 0.00 C ATOM 709 O HIS A 46 63.451 11.688 22.702 1.00 0.00 O ATOM 710 CB HIS A 46 66.177 11.290 22.574 1.00 0.00 C ATOM 711 CG HIS A 46 67.612 10.869 22.734 1.00 0.00 C ATOM 712 ND1 HIS A 46 68.307 10.217 21.729 1.00 0.00 N ATOM 713 CD2 HIS A 46 68.497 11.003 23.777 1.00 0.00 C ATOM 714 CE1 HIS A 46 69.553 9.985 22.182 1.00 0.00 C ATOM 715 NE2 HIS A 46 69.722 10.442 23.424 1.00 0.00 N ATOM 716 OXT HIS A 46 63.676 13.044 24.360 1.00 0.00 O ATOM 0 H HIS A 46 65.930 10.430 25.587 1.00 0.00 H new ATOM 0 HA HIS A 46 66.058 12.344 24.447 1.00 0.00 H new ATOM 0 HB2 HIS A 46 65.630 10.500 22.060 1.00 0.00 H new ATOM 0 HB3 HIS A 46 66.134 12.173 21.937 1.00 0.00 H new ATOM 0 HD2 HIS A 46 68.276 11.471 24.725 1.00 0.00 H new ATOM 0 HE1 HIS A 46 70.323 9.489 21.609 1.00 0.00 H new ATOM 0 HE2 HIS A 46 70.567 10.391 23.993 1.00 0.00 H new TER 724 HIS A 46