USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 Set 1.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl -142:sc= -0.23 (180deg=-2.28!) USER MOD Set 2.1: A 15 CYS SG : rot 100:sc= -0.567 USER MOD Set 2.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 18 CYS SG : rot -44:sc= -0.168 USER MOD Set 2.4: A 31 HIS : no HD1:sc= -3.01 K(o=-4.6,f=-12!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -0.875 K(o=-4.6,f=-9.5!) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.115) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc=-0.00289 (180deg=-0.0719) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.68 K(o=-1.7,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.858 -7.328 -1.755 1.00 0.00 N ATOM 106 CA LYS A 11 -8.413 -6.094 -2.298 1.00 0.00 C ATOM 107 C LYS A 11 -7.894 -5.839 -3.710 1.00 0.00 C ATOM 108 O LYS A 11 -6.805 -6.275 -4.085 1.00 0.00 O ATOM 109 CB LYS A 11 -8.062 -4.911 -1.393 1.00 0.00 C ATOM 110 CG LYS A 11 -8.427 -5.131 0.064 1.00 0.00 C ATOM 111 CD LYS A 11 -9.878 -5.557 0.218 1.00 0.00 C ATOM 112 CE LYS A 11 -10.814 -4.631 -0.544 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.229 -4.795 -0.111 1.00 0.00 N ATOM 0 HA LYS A 11 -9.497 -6.201 -2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.992 -4.714 -1.465 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.575 -4.021 -1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.776 -5.893 0.492 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.255 -4.213 0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.999 -6.578 -0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.147 -5.560 1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.505 -3.597 -0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.735 -4.833 -1.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.809 -4.037 -0.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.585 -5.718 -0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.283 -4.744 0.926 1.00 0.00 H new ATOM 127 N PRO A 12 -8.688 -5.114 -4.512 1.00 0.00 N ATOM 128 CA PRO A 12 -8.328 -4.783 -5.894 1.00 0.00 C ATOM 129 C PRO A 12 -7.177 -3.786 -5.970 1.00 0.00 C ATOM 130 O PRO A 12 -6.475 -3.709 -6.979 1.00 0.00 O ATOM 131 CB PRO A 12 -9.610 -4.164 -6.456 1.00 0.00 C ATOM 132 CG PRO A 12 -10.326 -3.629 -5.264 1.00 0.00 C ATOM 133 CD PRO A 12 -9.999 -4.561 -4.131 1.00 0.00 C ATOM 0 HA PRO A 12 -7.983 -5.657 -6.446 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.387 -3.373 -7.172 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.212 -4.907 -6.979 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.003 -2.613 -5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.401 -3.590 -5.439 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.951 -4.034 -3.178 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.750 -5.344 -4.025 1.00 0.00 H new ATOM 141 N PHE A 13 -6.987 -3.025 -4.897 1.00 0.00 N ATOM 142 CA PHE A 13 -5.921 -2.032 -4.843 1.00 0.00 C ATOM 143 C PHE A 13 -4.710 -2.575 -4.091 1.00 0.00 C ATOM 144 O PHE A 13 -4.850 -3.249 -3.070 1.00 0.00 O ATOM 145 CB PHE A 13 -6.421 -0.752 -4.171 1.00 0.00 C ATOM 146 CG PHE A 13 -7.770 -0.307 -4.658 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.927 -0.763 -4.046 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.883 0.568 -5.726 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.170 -0.356 -4.492 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.123 0.979 -6.177 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.268 0.517 -5.558 1.00 0.00 C ATOM 0 H PHE A 13 -7.558 -3.077 -4.053 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.619 -1.803 -5.865 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.467 -0.911 -3.094 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.699 0.046 -4.345 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.856 -1.444 -3.211 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.991 0.934 -6.212 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.064 -0.720 -4.008 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.197 1.660 -7.012 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.238 0.838 -5.907 1.00 0.00 H new ATOM 161 N ARG A 14 -3.520 -2.277 -4.603 1.00 0.00 N ATOM 162 CA ARG A 14 -2.284 -2.737 -3.981 1.00 0.00 C ATOM 163 C ARG A 14 -1.139 -1.769 -4.268 1.00 0.00 C ATOM 164 O ARG A 14 -0.956 -1.325 -5.401 1.00 0.00 O ATOM 165 CB ARG A 14 -1.923 -4.135 -4.487 1.00 0.00 C ATOM 166 CG ARG A 14 -0.701 -4.731 -3.807 1.00 0.00 C ATOM 167 CD ARG A 14 -0.359 -6.099 -4.377 1.00 0.00 C ATOM 168 NE ARG A 14 -0.082 -6.042 -5.809 1.00 0.00 N ATOM 169 CZ ARG A 14 1.105 -5.727 -6.317 1.00 0.00 C ATOM 170 NH1 ARG A 14 2.119 -5.444 -5.511 1.00 0.00 N ATOM 171 NH2 ARG A 14 1.278 -5.697 -7.632 1.00 0.00 N ATOM 0 H ARG A 14 -3.386 -1.719 -5.446 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.442 -2.778 -2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.774 -4.799 -4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.744 -4.089 -5.561 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.149 -4.061 -3.932 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.885 -4.817 -2.736 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.509 -6.502 -3.856 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.187 -6.785 -4.195 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.841 -6.256 -6.456 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.989 -5.468 -4.500 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.029 -5.202 -5.902 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.500 -5.916 -8.254 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.189 -5.455 -8.021 1.00 0.00 H new ATOM 185 N CYS A 15 -0.371 -1.446 -3.232 1.00 0.00 N ATOM 186 CA CYS A 15 0.755 -0.531 -3.371 1.00 0.00 C ATOM 187 C CYS A 15 1.992 -1.264 -3.884 1.00 0.00 C ATOM 188 O CYS A 15 2.554 -2.113 -3.192 1.00 0.00 O ATOM 189 CB CYS A 15 1.064 0.137 -2.030 1.00 0.00 C ATOM 190 SG CYS A 15 2.513 1.241 -2.065 1.00 0.00 S ATOM 0 H CYS A 15 -0.509 -1.805 -2.287 1.00 0.00 H new ATOM 0 HA CYS A 15 0.481 0.235 -4.097 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.192 0.709 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.228 -0.637 -1.280 1.00 0.00 H new ATOM 0 HG CYS A 15 2.116 2.475 -2.166 1.00 0.00 H new ATOM 195 N ASP A 16 2.409 -0.929 -5.100 1.00 0.00 N ATOM 196 CA ASP A 16 3.579 -1.553 -5.705 1.00 0.00 C ATOM 197 C ASP A 16 4.864 -0.902 -5.202 1.00 0.00 C ATOM 198 O ASP A 16 5.804 -0.684 -5.968 1.00 0.00 O ATOM 199 CB ASP A 16 3.506 -1.454 -7.230 1.00 0.00 C ATOM 200 CG ASP A 16 3.507 -0.018 -7.717 1.00 0.00 C ATOM 201 OD1 ASP A 16 2.425 0.605 -7.730 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.590 0.482 -8.084 1.00 0.00 O ATOM 0 H ASP A 16 1.954 -0.229 -5.686 1.00 0.00 H new ATOM 0 HA ASP A 16 3.588 -2.604 -5.417 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.353 -1.983 -7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.603 -1.953 -7.581 1.00 0.00 H new ATOM 207 N THR A 17 4.898 -0.593 -3.910 1.00 0.00 N ATOM 208 CA THR A 17 6.066 0.035 -3.304 1.00 0.00 C ATOM 209 C THR A 17 6.438 -0.646 -1.992 1.00 0.00 C ATOM 210 O THR A 17 7.569 -1.099 -1.815 1.00 0.00 O ATOM 211 CB THR A 17 5.825 1.533 -3.042 1.00 0.00 C ATOM 212 OG1 THR A 17 5.301 2.159 -4.218 1.00 0.00 O ATOM 213 CG2 THR A 17 7.115 2.224 -2.626 1.00 0.00 C ATOM 0 H THR A 17 4.130 -0.767 -3.262 1.00 0.00 H new ATOM 0 HA THR A 17 6.887 -0.075 -4.012 1.00 0.00 H new ATOM 0 HB THR A 17 5.103 1.625 -2.230 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.149 3.111 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.920 3.281 -2.446 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.496 1.765 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.855 2.121 -3.420 1.00 0.00 H new ATOM 221 N CYS A 18 5.480 -0.715 -1.074 1.00 0.00 N ATOM 222 CA CYS A 18 5.706 -1.341 0.223 1.00 0.00 C ATOM 223 C CYS A 18 4.879 -2.616 0.364 1.00 0.00 C ATOM 224 O CYS A 18 4.770 -3.180 1.452 1.00 0.00 O ATOM 225 CB CYS A 18 5.359 -0.367 1.350 1.00 0.00 C ATOM 226 SG CYS A 18 3.650 0.261 1.291 1.00 0.00 S ATOM 0 H CYS A 18 4.539 -0.345 -1.205 1.00 0.00 H new ATOM 0 HA CYS A 18 6.761 -1.605 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.519 -0.864 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.047 0.478 1.310 1.00 0.00 H new ATOM 0 HG CYS A 18 3.347 0.579 0.068 1.00 0.00 H new ATOM 231 N ASP A 19 4.297 -3.062 -0.744 1.00 0.00 N ATOM 232 CA ASP A 19 3.480 -4.270 -0.745 1.00 0.00 C ATOM 233 C ASP A 19 2.268 -4.107 0.167 1.00 0.00 C ATOM 234 O ASP A 19 2.020 -4.938 1.042 1.00 0.00 O ATOM 235 CB ASP A 19 4.311 -5.474 -0.300 1.00 0.00 C ATOM 236 CG ASP A 19 3.487 -6.743 -0.203 1.00 0.00 C ATOM 237 OD1 ASP A 19 2.564 -6.914 -1.027 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.764 -7.564 0.696 1.00 0.00 O ATOM 0 H ASP A 19 4.376 -2.605 -1.653 1.00 0.00 H new ATOM 0 HA ASP A 19 3.126 -4.439 -1.762 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.128 -5.628 -1.005 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.762 -5.262 0.670 1.00 0.00 H new ATOM 243 N LYS A 20 1.517 -3.031 -0.042 1.00 0.00 N ATOM 244 CA LYS A 20 0.331 -2.758 0.761 1.00 0.00 C ATOM 245 C LYS A 20 -0.937 -2.903 -0.075 1.00 0.00 C ATOM 246 O LYS A 20 -0.876 -3.229 -1.261 1.00 0.00 O ATOM 247 CB LYS A 20 0.405 -1.350 1.355 1.00 0.00 C ATOM 248 CG LYS A 20 0.951 -1.316 2.772 1.00 0.00 C ATOM 249 CD LYS A 20 0.299 -0.217 3.594 1.00 0.00 C ATOM 250 CE LYS A 20 -0.907 -0.738 4.362 1.00 0.00 C ATOM 251 NZ LYS A 20 -0.505 -1.579 5.523 1.00 0.00 N ATOM 0 H LYS A 20 1.709 -2.333 -0.761 1.00 0.00 H new ATOM 0 HA LYS A 20 0.296 -3.486 1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.033 -0.728 0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.592 -0.909 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.781 -2.280 3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.029 -1.160 2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.026 0.197 4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.010 0.596 2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.505 0.103 4.713 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.539 -1.321 3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.322 -1.717 6.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.169 -2.503 5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.258 -1.105 6.047 1.00 0.00 H new ATOM 265 N SER A 21 -2.084 -2.657 0.550 1.00 0.00 N ATOM 266 CA SER A 21 -3.366 -2.762 -0.137 1.00 0.00 C ATOM 267 C SER A 21 -4.426 -1.914 0.560 1.00 0.00 C ATOM 268 O SER A 21 -4.374 -1.707 1.773 1.00 0.00 O ATOM 269 CB SER A 21 -3.820 -4.222 -0.193 1.00 0.00 C ATOM 270 OG SER A 21 -3.640 -4.861 1.059 1.00 0.00 O ATOM 0 H SER A 21 -2.152 -2.384 1.530 1.00 0.00 H new ATOM 0 HA SER A 21 -3.238 -2.390 -1.153 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.870 -4.269 -0.481 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.256 -4.752 -0.960 1.00 0.00 H new ATOM 0 HG SER A 21 -3.939 -5.792 0.997 1.00 0.00 H new ATOM 276 N PHE A 22 -5.388 -1.426 -0.216 1.00 0.00 N ATOM 277 CA PHE A 22 -6.461 -0.600 0.325 1.00 0.00 C ATOM 278 C PHE A 22 -7.809 -1.003 -0.266 1.00 0.00 C ATOM 279 O PHE A 22 -7.874 -1.785 -1.215 1.00 0.00 O ATOM 280 CB PHE A 22 -6.188 0.878 0.041 1.00 0.00 C ATOM 281 CG PHE A 22 -4.880 1.364 0.595 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.679 0.886 0.094 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.849 2.298 1.618 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.474 1.330 0.604 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.647 2.747 2.131 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.458 2.263 1.623 1.00 0.00 C ATOM 0 H PHE A 22 -5.447 -1.588 -1.221 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.496 -0.755 1.403 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.200 1.041 -1.037 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.996 1.476 0.462 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.685 0.158 -0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.776 2.680 2.020 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.545 0.948 0.206 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.638 3.476 2.928 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.517 2.613 2.021 1.00 0.00 H new ATOM 296 N ARG A 23 -8.883 -0.463 0.301 1.00 0.00 N ATOM 297 CA ARG A 23 -10.229 -0.767 -0.168 1.00 0.00 C ATOM 298 C ARG A 23 -10.764 0.357 -1.050 1.00 0.00 C ATOM 299 O ARG A 23 -11.483 0.110 -2.018 1.00 0.00 O ATOM 300 CB ARG A 23 -11.168 -0.989 1.019 1.00 0.00 C ATOM 301 CG ARG A 23 -10.679 -2.050 1.992 1.00 0.00 C ATOM 302 CD ARG A 23 -11.830 -2.655 2.780 1.00 0.00 C ATOM 303 NE ARG A 23 -11.411 -3.822 3.552 1.00 0.00 N ATOM 304 CZ ARG A 23 -10.863 -3.747 4.759 1.00 0.00 C ATOM 305 NH1 ARG A 23 -10.669 -2.566 5.330 1.00 0.00 N ATOM 306 NH2 ARG A 23 -10.508 -4.854 5.398 1.00 0.00 N ATOM 0 H ARG A 23 -8.847 0.187 1.086 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.182 -1.680 -0.761 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.293 -0.047 1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.151 -1.276 0.645 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.159 -2.836 1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.957 -1.610 2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.243 -1.904 3.454 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.628 -2.941 2.095 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.547 -4.746 3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.941 -1.713 4.842 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.248 -2.511 6.257 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.656 -5.764 4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.087 -4.795 6.325 1.00 0.00 H new ATOM 320 N GLN A 24 -10.409 1.591 -0.708 1.00 0.00 N ATOM 321 CA GLN A 24 -10.854 2.753 -1.468 1.00 0.00 C ATOM 322 C GLN A 24 -9.772 3.218 -2.437 1.00 0.00 C ATOM 323 O GLN A 24 -8.623 3.426 -2.046 1.00 0.00 O ATOM 324 CB GLN A 24 -11.232 3.894 -0.522 1.00 0.00 C ATOM 325 CG GLN A 24 -12.036 3.441 0.687 1.00 0.00 C ATOM 326 CD GLN A 24 -13.514 3.293 0.383 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.268 4.266 0.423 1.00 0.00 O ATOM 328 NE2 GLN A 24 -13.936 2.072 0.076 1.00 0.00 N ATOM 0 H GLN A 24 -9.814 1.812 0.091 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.732 2.463 -2.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.322 4.387 -0.179 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.808 4.637 -1.074 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.645 2.488 1.042 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.906 4.160 1.496 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.276 1.295 0.055 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.920 1.911 -0.139 1.00 0.00 H new ATOM 337 N ARG A 25 -10.146 3.377 -3.702 1.00 0.00 N ATOM 338 CA ARG A 25 -9.206 3.815 -4.727 1.00 0.00 C ATOM 339 C ARG A 25 -8.546 5.133 -4.331 1.00 0.00 C ATOM 340 O ARG A 25 -7.466 5.468 -4.817 1.00 0.00 O ATOM 341 CB ARG A 25 -9.921 3.974 -6.070 1.00 0.00 C ATOM 342 CG ARG A 25 -8.986 4.299 -7.223 1.00 0.00 C ATOM 343 CD ARG A 25 -9.741 4.410 -8.539 1.00 0.00 C ATOM 344 NE ARG A 25 -10.522 5.641 -8.619 1.00 0.00 N ATOM 345 CZ ARG A 25 -10.043 6.786 -9.091 1.00 0.00 C ATOM 346 NH1 ARG A 25 -8.792 6.857 -9.524 1.00 0.00 N ATOM 347 NH2 ARG A 25 -10.816 7.864 -9.132 1.00 0.00 N ATOM 0 H ARG A 25 -11.093 3.209 -4.042 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.431 3.054 -4.823 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.458 3.053 -6.297 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.666 4.765 -5.984 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.468 5.236 -7.019 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.224 3.524 -7.304 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.033 4.375 -9.367 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.404 3.552 -8.650 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.489 5.620 -8.294 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.195 6.031 -9.495 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.427 7.738 -9.886 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.779 7.814 -8.801 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.447 8.743 -9.495 1.00 0.00 H new ATOM 361 N SER A 26 -9.203 5.876 -3.447 1.00 0.00 N ATOM 362 CA SER A 26 -8.682 7.159 -2.989 1.00 0.00 C ATOM 363 C SER A 26 -7.682 6.965 -1.853 1.00 0.00 C ATOM 364 O SER A 26 -6.888 7.855 -1.553 1.00 0.00 O ATOM 365 CB SER A 26 -9.827 8.063 -2.527 1.00 0.00 C ATOM 366 OG SER A 26 -9.348 9.346 -2.162 1.00 0.00 O ATOM 0 H SER A 26 -10.097 5.612 -3.033 1.00 0.00 H new ATOM 0 HA SER A 26 -8.168 7.634 -3.825 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.563 8.160 -3.325 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.336 7.606 -1.678 1.00 0.00 H new ATOM 0 HG SER A 26 -10.099 9.905 -1.872 1.00 0.00 H new ATOM 372 N ALA A 27 -7.728 5.794 -1.226 1.00 0.00 N ATOM 373 CA ALA A 27 -6.826 5.482 -0.125 1.00 0.00 C ATOM 374 C ALA A 27 -5.465 5.027 -0.642 1.00 0.00 C ATOM 375 O ALA A 27 -4.431 5.323 -0.042 1.00 0.00 O ATOM 376 CB ALA A 27 -7.436 4.413 0.770 1.00 0.00 C ATOM 0 H ALA A 27 -8.380 5.046 -1.462 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.679 6.390 0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.752 4.190 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.381 4.774 1.176 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.613 3.509 0.188 1.00 0.00 H new ATOM 382 N LEU A 28 -5.473 4.306 -1.758 1.00 0.00 N ATOM 383 CA LEU A 28 -4.238 3.810 -2.356 1.00 0.00 C ATOM 384 C LEU A 28 -3.600 4.871 -3.247 1.00 0.00 C ATOM 385 O LEU A 28 -2.408 5.154 -3.135 1.00 0.00 O ATOM 386 CB LEU A 28 -4.515 2.544 -3.169 1.00 0.00 C ATOM 387 CG LEU A 28 -3.522 2.236 -4.290 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.387 1.365 -3.773 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.227 1.559 -5.456 1.00 0.00 C ATOM 0 H LEU A 28 -6.320 4.052 -2.267 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.543 3.573 -1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.536 1.695 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.510 2.627 -3.605 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.099 3.176 -4.643 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.690 1.156 -4.585 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.864 1.887 -2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.792 0.427 -3.392 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.505 1.347 -6.244 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.678 0.626 -5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.004 2.218 -5.843 1.00 0.00 H new ATOM 401 N ASN A 29 -4.402 5.456 -4.130 1.00 0.00 N ATOM 402 CA ASN A 29 -3.916 6.487 -5.039 1.00 0.00 C ATOM 403 C ASN A 29 -3.225 7.609 -4.270 1.00 0.00 C ATOM 404 O ASN A 29 -2.345 8.288 -4.799 1.00 0.00 O ATOM 405 CB ASN A 29 -5.072 7.057 -5.863 1.00 0.00 C ATOM 406 CG ASN A 29 -5.345 6.245 -7.115 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.529 5.417 -7.521 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.496 6.480 -7.733 1.00 0.00 N ATOM 0 H ASN A 29 -5.392 5.234 -4.235 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.190 6.030 -5.711 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.972 7.087 -5.249 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.843 8.085 -6.143 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.734 5.965 -8.580 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.142 7.176 -7.360 1.00 0.00 H new ATOM 415 N SER A 30 -3.629 7.797 -3.017 1.00 0.00 N ATOM 416 CA SER A 30 -3.052 8.838 -2.176 1.00 0.00 C ATOM 417 C SER A 30 -1.869 8.297 -1.377 1.00 0.00 C ATOM 418 O SER A 30 -0.895 9.008 -1.129 1.00 0.00 O ATOM 419 CB SER A 30 -4.110 9.399 -1.224 1.00 0.00 C ATOM 420 OG SER A 30 -4.855 10.433 -1.843 1.00 0.00 O ATOM 0 H SER A 30 -4.354 7.241 -2.563 1.00 0.00 H new ATOM 0 HA SER A 30 -2.696 9.638 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.782 8.600 -0.910 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.628 9.782 -0.324 1.00 0.00 H new ATOM 0 HG SER A 30 -5.526 10.774 -1.215 1.00 0.00 H new ATOM 426 N HIS A 31 -1.962 7.032 -0.978 1.00 0.00 N ATOM 427 CA HIS A 31 -0.900 6.394 -0.208 1.00 0.00 C ATOM 428 C HIS A 31 0.380 6.290 -1.030 1.00 0.00 C ATOM 429 O HIS A 31 1.480 6.480 -0.511 1.00 0.00 O ATOM 430 CB HIS A 31 -1.340 5.003 0.252 1.00 0.00 C ATOM 431 CG HIS A 31 -0.207 4.140 0.716 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.275 4.162 2.007 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.538 3.225 0.053 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.269 3.299 2.118 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.448 2.717 0.946 1.00 0.00 N ATOM 0 H HIS A 31 -2.761 6.429 -1.175 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.699 7.011 0.668 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.061 5.108 1.062 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.854 4.503 -0.569 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.435 2.946 -0.985 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.838 3.103 3.015 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.149 2.006 0.738 1.00 0.00 H new ATOM 443 N ARG A 32 0.229 5.986 -2.315 1.00 0.00 N ATOM 444 CA ARG A 32 1.373 5.854 -3.209 1.00 0.00 C ATOM 445 C ARG A 32 2.154 7.163 -3.289 1.00 0.00 C ATOM 446 O ARG A 32 3.335 7.172 -3.635 1.00 0.00 O ATOM 447 CB ARG A 32 0.911 5.438 -4.606 1.00 0.00 C ATOM 448 CG ARG A 32 0.223 4.083 -4.642 1.00 0.00 C ATOM 449 CD ARG A 32 -0.078 3.648 -6.068 1.00 0.00 C ATOM 450 NE ARG A 32 -0.891 4.630 -6.780 1.00 0.00 N ATOM 451 CZ ARG A 32 -0.919 4.740 -8.103 1.00 0.00 C ATOM 452 NH1 ARG A 32 -0.184 3.932 -8.855 1.00 0.00 N ATOM 453 NH2 ARG A 32 -1.685 5.658 -8.678 1.00 0.00 N ATOM 0 H ARG A 32 -0.675 5.826 -2.760 1.00 0.00 H new ATOM 0 HA ARG A 32 2.029 5.083 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.227 6.193 -4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.773 5.416 -5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.857 3.339 -4.160 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.704 4.129 -4.071 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.858 3.494 -6.605 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.598 2.690 -6.053 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.469 5.266 -6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.405 3.223 -8.417 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.208 4.019 -9.871 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.253 6.280 -8.104 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.705 5.741 -9.694 1.00 0.00 H new ATOM 467 N MET A 33 1.486 8.265 -2.966 1.00 0.00 N ATOM 468 CA MET A 33 2.118 9.579 -3.000 1.00 0.00 C ATOM 469 C MET A 33 3.178 9.701 -1.911 1.00 0.00 C ATOM 470 O MET A 33 4.288 10.170 -2.162 1.00 0.00 O ATOM 471 CB MET A 33 1.067 10.678 -2.832 1.00 0.00 C ATOM 472 CG MET A 33 0.031 10.704 -3.943 1.00 0.00 C ATOM 473 SD MET A 33 -0.926 12.232 -3.966 1.00 0.00 S ATOM 474 CE MET A 33 -2.451 11.666 -4.716 1.00 0.00 C ATOM 0 H MET A 33 0.508 8.275 -2.678 1.00 0.00 H new ATOM 0 HA MET A 33 2.604 9.696 -3.969 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.560 10.541 -1.877 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.568 11.645 -2.791 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.531 10.579 -4.903 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.646 9.858 -3.823 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.834 12.435 -5.386 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.262 10.754 -5.281 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.186 11.464 -3.937 1.00 0.00 H new ATOM 484 N ILE A 34 2.828 9.277 -0.701 1.00 0.00 N ATOM 485 CA ILE A 34 3.751 9.339 0.426 1.00 0.00 C ATOM 486 C ILE A 34 5.124 8.799 0.042 1.00 0.00 C ATOM 487 O ILE A 34 6.148 9.254 0.554 1.00 0.00 O ATOM 488 CB ILE A 34 3.219 8.545 1.633 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.612 7.071 1.515 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.708 8.689 1.738 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.760 6.149 2.359 1.00 0.00 C ATOM 0 H ILE A 34 1.913 8.887 -0.476 1.00 0.00 H new ATOM 0 HA ILE A 34 3.841 10.389 0.703 1.00 0.00 H new ATOM 0 HB ILE A 34 3.667 8.950 2.541 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.538 6.766 0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.656 6.957 1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.347 8.122 2.596 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.451 9.741 1.864 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.242 8.308 0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.095 5.120 2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.852 6.428 3.409 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.718 6.234 2.052 1.00 0.00 H new ATOM 503 N HIS A 35 5.140 7.827 -0.865 1.00 0.00 N ATOM 504 CA HIS A 35 6.389 7.226 -1.320 1.00 0.00 C ATOM 505 C HIS A 35 7.091 8.131 -2.328 1.00 0.00 C ATOM 506 O HIS A 35 8.261 8.478 -2.158 1.00 0.00 O ATOM 507 CB HIS A 35 6.122 5.857 -1.945 1.00 0.00 C ATOM 508 CG HIS A 35 5.474 4.886 -1.007 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.951 4.631 0.261 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.377 4.107 -1.158 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.178 3.736 0.849 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.215 3.402 0.009 1.00 0.00 N ATOM 0 H HIS A 35 4.303 7.439 -1.299 1.00 0.00 H new ATOM 0 HA HIS A 35 7.040 7.101 -0.455 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.485 5.984 -2.820 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.065 5.437 -2.296 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.773 5.066 0.680 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.747 4.051 -2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.311 3.344 1.847 1.00 0.00 H new