USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 15 CYS SG : rot 140:sc= -0.0644 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.693 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.325 K(o=-0.97,f=-2.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.27 K(o=-0.97,f=-2.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00469) USER MOD Single : A 16 SER OG : rot 180:sc=-0.00116 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0328) USER MOD Single : A 23 HIS : no HD1:sc= -0.423 X(o=-0.42,f=-0.022) USER MOD Single : A 25 HIS : no HD1:sc= -11.4! C(o=-11!,f=-11!) USER MOD Single : A 26 THR OG1 : rot 180:sc=-0.00018 USER MOD Single : A 27 HIS : no HD1:sc= -2.12! C(o=-2.1!,f=-2.2!) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 36 THR OG1 : rot 53:sc= 0.539 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.305 -1.332 -1.839 1.00 0.00 N ATOM 136 CA TYR A 13 -7.043 -0.603 -1.867 1.00 0.00 C ATOM 137 C TYR A 13 -6.083 -1.136 -0.807 1.00 0.00 C ATOM 138 O TYR A 13 -6.455 -1.310 0.353 1.00 0.00 O ATOM 139 CB TYR A 13 -7.286 0.891 -1.646 1.00 0.00 C ATOM 140 CG TYR A 13 -8.609 1.376 -2.196 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.750 1.689 -3.542 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.715 1.523 -1.369 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.956 2.134 -4.049 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.925 1.965 -1.868 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.041 2.270 -3.208 1.00 0.00 C ATOM 146 OH TYR A 13 -12.244 2.712 -3.708 1.00 0.00 O ATOM 0 HA TYR A 13 -6.591 -0.749 -2.848 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.246 1.103 -0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.479 1.455 -2.113 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.903 1.583 -4.203 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.628 1.288 -0.319 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.049 2.374 -5.098 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.776 2.071 -1.212 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.904 2.751 -2.985 1.00 0.00 H new ATOM 156 N LYS A 14 -4.845 -1.392 -1.215 1.00 0.00 N ATOM 157 CA LYS A 14 -3.828 -1.902 -0.303 1.00 0.00 C ATOM 158 C LYS A 14 -2.431 -1.498 -0.763 1.00 0.00 C ATOM 159 O LYS A 14 -2.004 -1.846 -1.864 1.00 0.00 O ATOM 160 CB LYS A 14 -3.923 -3.426 -0.203 1.00 0.00 C ATOM 161 CG LYS A 14 -2.943 -4.033 0.787 1.00 0.00 C ATOM 162 CD LYS A 14 -1.623 -4.382 0.122 1.00 0.00 C ATOM 163 CE LYS A 14 -0.675 -5.071 1.092 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.065 -6.488 1.336 1.00 0.00 N ATOM 0 H LYS A 14 -4.521 -1.254 -2.172 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.006 -1.467 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.937 -3.700 0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.746 -3.858 -1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.766 -3.331 1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.378 -4.930 1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.806 -5.032 -0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.157 -3.475 -0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.339 -5.037 0.695 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.665 -4.529 2.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.366 -6.937 1.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.002 -6.518 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.099 -6.999 0.431 1.00 0.00 H new ATOM 178 N CYS A 15 -1.723 -0.762 0.087 1.00 0.00 N ATOM 179 CA CYS A 15 -0.374 -0.311 -0.231 1.00 0.00 C ATOM 180 C CYS A 15 0.616 -1.471 -0.172 1.00 0.00 C ATOM 181 O CYS A 15 0.955 -1.957 0.908 1.00 0.00 O ATOM 182 CB CYS A 15 0.059 0.793 0.736 1.00 0.00 C ATOM 183 SG CYS A 15 1.705 1.489 0.381 1.00 0.00 S ATOM 0 H CYS A 15 -2.062 -0.465 1.002 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.381 0.086 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.677 1.596 0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.056 0.394 1.751 1.00 0.00 H new ATOM 0 HG CYS A 15 1.679 2.777 0.557 1.00 0.00 H new ATOM 188 N SER A 16 1.076 -1.910 -1.339 1.00 0.00 N ATOM 189 CA SER A 16 2.024 -3.015 -1.420 1.00 0.00 C ATOM 190 C SER A 16 3.401 -2.587 -0.924 1.00 0.00 C ATOM 191 O SER A 16 4.111 -3.363 -0.285 1.00 0.00 O ATOM 192 CB SER A 16 2.123 -3.524 -2.859 1.00 0.00 C ATOM 193 OG SER A 16 2.831 -2.609 -3.677 1.00 0.00 O ATOM 0 H SER A 16 0.808 -1.517 -2.241 1.00 0.00 H new ATOM 0 HA SER A 16 1.662 -3.820 -0.781 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.625 -4.492 -2.872 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.122 -3.679 -3.263 1.00 0.00 H new ATOM 0 HG SER A 16 2.882 -2.959 -4.591 1.00 0.00 H new ATOM 199 N GLU A 17 3.772 -1.346 -1.224 1.00 0.00 N ATOM 200 CA GLU A 17 5.065 -0.814 -0.809 1.00 0.00 C ATOM 201 C GLU A 17 5.392 -1.233 0.621 1.00 0.00 C ATOM 202 O GLU A 17 6.397 -1.898 0.872 1.00 0.00 O ATOM 203 CB GLU A 17 5.073 0.712 -0.920 1.00 0.00 C ATOM 204 CG GLU A 17 5.013 1.218 -2.352 1.00 0.00 C ATOM 205 CD GLU A 17 4.473 2.632 -2.449 1.00 0.00 C ATOM 206 OE1 GLU A 17 3.239 2.787 -2.560 1.00 0.00 O ATOM 207 OE2 GLU A 17 5.283 3.581 -2.413 1.00 0.00 O ATOM 0 H GLU A 17 3.196 -0.691 -1.752 1.00 0.00 H new ATOM 0 HA GLU A 17 5.827 -1.223 -1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.224 1.113 -0.366 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.975 1.098 -0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.012 1.184 -2.788 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.384 0.552 -2.943 1.00 0.00 H new ATOM 214 N CYS A 18 4.535 -0.837 1.557 1.00 0.00 N ATOM 215 CA CYS A 18 4.732 -1.169 2.963 1.00 0.00 C ATOM 216 C CYS A 18 3.775 -2.274 3.400 1.00 0.00 C ATOM 217 O CYS A 18 4.141 -3.157 4.174 1.00 0.00 O ATOM 218 CB CYS A 18 4.527 0.072 3.835 1.00 0.00 C ATOM 219 SG CYS A 18 2.868 0.813 3.696 1.00 0.00 S ATOM 0 H CYS A 18 3.698 -0.286 1.367 1.00 0.00 H new ATOM 0 HA CYS A 18 5.754 -1.527 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.708 -0.195 4.876 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.271 0.821 3.564 1.00 0.00 H new ATOM 0 HG CYS A 18 2.572 0.983 2.442 1.00 0.00 H new ATOM 224 N GLY A 19 2.545 -2.219 2.897 1.00 0.00 N ATOM 225 CA GLY A 19 1.555 -3.220 3.245 1.00 0.00 C ATOM 226 C GLY A 19 0.439 -2.658 4.104 1.00 0.00 C ATOM 227 O GLY A 19 -0.056 -3.329 5.010 1.00 0.00 O ATOM 0 H GLY A 19 2.217 -1.498 2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.131 -3.640 2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.041 -4.038 3.776 1.00 0.00 H new ATOM 231 N LYS A 20 0.043 -1.422 3.822 1.00 0.00 N ATOM 232 CA LYS A 20 -1.021 -0.768 4.575 1.00 0.00 C ATOM 233 C LYS A 20 -2.239 -0.519 3.691 1.00 0.00 C ATOM 234 O LYS A 20 -2.137 0.116 2.642 1.00 0.00 O ATOM 235 CB LYS A 20 -0.521 0.555 5.158 1.00 0.00 C ATOM 236 CG LYS A 20 -1.201 0.941 6.461 1.00 0.00 C ATOM 237 CD LYS A 20 -0.383 1.960 7.236 1.00 0.00 C ATOM 238 CE LYS A 20 -0.681 1.896 8.726 1.00 0.00 C ATOM 239 NZ LYS A 20 -0.030 0.721 9.371 1.00 0.00 N ATOM 0 H LYS A 20 0.443 -0.852 3.077 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.315 -1.429 5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.554 0.486 5.325 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.679 1.348 4.427 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.189 1.351 6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.349 0.051 7.073 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.679 1.780 7.068 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.599 2.961 6.863 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.335 2.812 9.205 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.759 1.844 8.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.127 0.794 10.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.486 -0.153 9.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.979 0.701 9.119 1.00 0.00 H new ATOM 253 N ALA A 21 -3.391 -1.022 4.123 1.00 0.00 N ATOM 254 CA ALA A 21 -4.629 -0.851 3.373 1.00 0.00 C ATOM 255 C ALA A 21 -5.540 0.170 4.044 1.00 0.00 C ATOM 256 O ALA A 21 -5.388 0.470 5.229 1.00 0.00 O ATOM 257 CB ALA A 21 -5.346 -2.185 3.226 1.00 0.00 C ATOM 0 H ALA A 21 -3.492 -1.551 4.989 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.375 -0.477 2.381 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.269 -2.042 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.703 -2.887 2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.581 -2.583 4.213 1.00 0.00 H new ATOM 263 N PHE A 22 -6.488 0.703 3.280 1.00 0.00 N ATOM 264 CA PHE A 22 -7.424 1.692 3.801 1.00 0.00 C ATOM 265 C PHE A 22 -8.777 1.581 3.104 1.00 0.00 C ATOM 266 O PHE A 22 -8.865 1.130 1.962 1.00 0.00 O ATOM 267 CB PHE A 22 -6.859 3.103 3.621 1.00 0.00 C ATOM 268 CG PHE A 22 -5.452 3.254 4.123 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.390 2.706 3.422 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.191 3.943 5.297 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.093 2.844 3.882 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.897 4.084 5.761 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.847 3.532 5.053 1.00 0.00 C ATOM 0 H PHE A 22 -6.628 0.466 2.298 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.566 1.497 4.864 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.889 3.366 2.564 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.501 3.812 4.144 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.577 2.165 2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.008 4.375 5.856 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.273 2.414 3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.707 4.625 6.676 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.835 3.639 5.415 1.00 0.00 H new ATOM 283 N HIS A 23 -9.831 1.996 3.800 1.00 0.00 N ATOM 284 CA HIS A 23 -11.180 1.944 3.249 1.00 0.00 C ATOM 285 C HIS A 23 -11.447 3.147 2.350 1.00 0.00 C ATOM 286 O HIS A 23 -12.199 3.054 1.380 1.00 0.00 O ATOM 287 CB HIS A 23 -12.212 1.896 4.376 1.00 0.00 C ATOM 288 CG HIS A 23 -13.627 1.829 3.890 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.373 0.669 3.902 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.434 2.787 3.377 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.576 0.916 3.416 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.639 2.194 3.090 1.00 0.00 N ATOM 0 H HIS A 23 -9.776 2.372 4.747 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.266 1.038 2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.011 1.029 5.005 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.094 2.779 5.004 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.178 3.825 3.222 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.373 0.195 3.304 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.451 2.664 2.690 1.00 0.00 H new ATOM 300 N ARG A 24 -10.826 4.275 2.679 1.00 0.00 N ATOM 301 CA ARG A 24 -10.998 5.497 1.902 1.00 0.00 C ATOM 302 C ARG A 24 -9.841 5.688 0.926 1.00 0.00 C ATOM 303 O ARG A 24 -8.774 6.177 1.299 1.00 0.00 O ATOM 304 CB ARG A 24 -11.100 6.707 2.831 1.00 0.00 C ATOM 305 CG ARG A 24 -10.329 6.544 4.131 1.00 0.00 C ATOM 306 CD ARG A 24 -11.171 5.857 5.196 1.00 0.00 C ATOM 307 NE ARG A 24 -12.320 6.668 5.592 1.00 0.00 N ATOM 308 CZ ARG A 24 -12.931 6.552 6.766 1.00 0.00 C ATOM 309 NH1 ARG A 24 -12.505 5.664 7.654 1.00 0.00 N ATOM 310 NH2 ARG A 24 -13.970 7.326 7.054 1.00 0.00 N ATOM 0 H ARG A 24 -10.199 4.368 3.478 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.922 5.407 1.331 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.730 7.589 2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.150 6.890 3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.425 5.962 3.949 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.011 7.522 4.492 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.519 4.895 4.819 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.553 5.652 6.070 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.672 7.361 4.931 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.706 5.068 7.436 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.976 5.577 8.555 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.300 8.011 6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.438 7.236 7.956 1.00 0.00 H new ATOM 324 N HIS A 25 -10.059 5.297 -0.326 1.00 0.00 N ATOM 325 CA HIS A 25 -9.034 5.425 -1.356 1.00 0.00 C ATOM 326 C HIS A 25 -8.342 6.782 -1.268 1.00 0.00 C ATOM 327 O HIS A 25 -7.160 6.910 -1.588 1.00 0.00 O ATOM 328 CB HIS A 25 -9.651 5.243 -2.744 1.00 0.00 C ATOM 329 CG HIS A 25 -8.691 4.704 -3.759 1.00 0.00 C ATOM 330 ND1 HIS A 25 -9.041 4.459 -5.070 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.385 4.365 -3.651 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.993 3.991 -5.724 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.975 3.924 -4.885 1.00 0.00 N ATOM 0 H HIS A 25 -10.936 4.889 -0.651 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.289 4.646 -1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.504 4.568 -2.668 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.034 6.203 -3.091 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.778 4.429 -2.760 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.972 3.711 -6.767 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.037 3.598 -5.116 1.00 0.00 H new ATOM 341 N THR A 26 -9.087 7.794 -0.833 1.00 0.00 N ATOM 342 CA THR A 26 -8.546 9.141 -0.705 1.00 0.00 C ATOM 343 C THR A 26 -7.417 9.185 0.319 1.00 0.00 C ATOM 344 O THR A 26 -6.330 9.691 0.038 1.00 0.00 O ATOM 345 CB THR A 26 -9.637 10.148 -0.293 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.371 9.643 0.827 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.587 10.418 -1.449 1.00 0.00 C ATOM 0 H THR A 26 -10.067 7.706 -0.564 1.00 0.00 H new ATOM 0 HA THR A 26 -8.156 9.419 -1.684 1.00 0.00 H new ATOM 0 HB THR A 26 -9.152 11.084 -0.016 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.061 10.289 1.084 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.349 11.132 -1.135 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.029 10.830 -2.290 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.065 9.487 -1.752 1.00 0.00 H new ATOM 355 N HIS A 27 -7.681 8.652 1.508 1.00 0.00 N ATOM 356 CA HIS A 27 -6.686 8.630 2.574 1.00 0.00 C ATOM 357 C HIS A 27 -5.422 7.905 2.122 1.00 0.00 C ATOM 358 O HIS A 27 -4.311 8.410 2.290 1.00 0.00 O ATOM 359 CB HIS A 27 -7.258 7.954 3.820 1.00 0.00 C ATOM 360 CG HIS A 27 -8.055 8.876 4.690 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.292 8.633 6.027 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.669 10.049 4.408 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.019 9.615 6.529 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.261 10.488 5.567 1.00 0.00 N ATOM 0 H HIS A 27 -8.575 8.230 1.757 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.426 9.660 2.816 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.890 7.121 3.513 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.439 7.535 4.404 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.690 10.547 3.450 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.358 9.691 7.552 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.800 11.348 5.669 1.00 0.00 H new ATOM 372 N LEU A 28 -5.598 6.720 1.549 1.00 0.00 N ATOM 373 CA LEU A 28 -4.472 5.925 1.073 1.00 0.00 C ATOM 374 C LEU A 28 -3.517 6.776 0.242 1.00 0.00 C ATOM 375 O LEU A 28 -2.328 6.866 0.544 1.00 0.00 O ATOM 376 CB LEU A 28 -4.972 4.741 0.243 1.00 0.00 C ATOM 377 CG LEU A 28 -3.933 4.059 -0.647 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.068 3.112 0.171 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.613 3.314 -1.786 1.00 0.00 C ATOM 0 H LEU A 28 -6.510 6.288 1.403 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.932 5.549 1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.385 3.995 0.922 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.791 5.086 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.289 4.827 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.334 2.636 -0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.552 3.672 0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.697 2.348 0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.858 2.835 -2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.281 2.556 -1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.188 4.017 -2.389 1.00 0.00 H new ATOM 391 N ASN A 29 -4.047 7.400 -0.805 1.00 0.00 N ATOM 392 CA ASN A 29 -3.242 8.245 -1.678 1.00 0.00 C ATOM 393 C ASN A 29 -2.386 9.211 -0.864 1.00 0.00 C ATOM 394 O ASN A 29 -1.212 9.420 -1.166 1.00 0.00 O ATOM 395 CB ASN A 29 -4.143 9.029 -2.636 1.00 0.00 C ATOM 396 CG ASN A 29 -3.350 9.837 -3.644 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.245 9.456 -4.032 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.911 10.962 -4.073 1.00 0.00 N ATOM 0 H ASN A 29 -5.030 7.336 -1.069 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.580 7.600 -2.256 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.797 8.336 -3.164 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.784 9.698 -2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.424 11.548 -4.751 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.829 11.239 -3.725 1.00 0.00 H new ATOM 405 N GLU A 30 -2.984 9.795 0.170 1.00 0.00 N ATOM 406 CA GLU A 30 -2.276 10.738 1.028 1.00 0.00 C ATOM 407 C GLU A 30 -1.161 10.039 1.801 1.00 0.00 C ATOM 408 O GLU A 30 -0.175 10.664 2.193 1.00 0.00 O ATOM 409 CB GLU A 30 -3.248 11.404 2.003 1.00 0.00 C ATOM 410 CG GLU A 30 -4.100 12.489 1.367 1.00 0.00 C ATOM 411 CD GLU A 30 -3.425 13.847 1.384 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.387 14.476 2.462 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.934 14.279 0.321 1.00 0.00 O ATOM 0 H GLU A 30 -3.956 9.632 0.433 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.830 11.503 0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.902 10.643 2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.682 11.835 2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.325 12.212 0.337 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.052 12.554 1.894 1.00 0.00 H new ATOM 420 N HIS A 31 -1.326 8.738 2.019 1.00 0.00 N ATOM 421 CA HIS A 31 -0.335 7.953 2.746 1.00 0.00 C ATOM 422 C HIS A 31 0.854 7.616 1.852 1.00 0.00 C ATOM 423 O HIS A 31 2.002 7.897 2.197 1.00 0.00 O ATOM 424 CB HIS A 31 -0.965 6.667 3.282 1.00 0.00 C ATOM 425 CG HIS A 31 0.014 5.547 3.455 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.695 5.318 4.632 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.425 4.588 2.593 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.483 4.268 4.486 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.338 3.806 3.257 1.00 0.00 N ATOM 0 H HIS A 31 -2.136 8.205 1.703 1.00 0.00 H new ATOM 0 HA HIS A 31 0.021 8.551 3.585 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.438 6.876 4.241 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.754 6.347 2.601 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.096 4.461 1.572 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.135 3.857 5.243 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.825 3.000 2.865 1.00 0.00 H new ATOM 437 N ARG A 32 0.571 7.014 0.701 1.00 0.00 N ATOM 438 CA ARG A 32 1.618 6.637 -0.241 1.00 0.00 C ATOM 439 C ARG A 32 2.691 7.719 -0.323 1.00 0.00 C ATOM 440 O ARG A 32 3.842 7.441 -0.659 1.00 0.00 O ATOM 441 CB ARG A 32 1.020 6.391 -1.628 1.00 0.00 C ATOM 442 CG ARG A 32 0.089 5.191 -1.686 1.00 0.00 C ATOM 443 CD ARG A 32 -0.811 5.243 -2.910 1.00 0.00 C ATOM 444 NE ARG A 32 -1.334 3.925 -3.261 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.949 3.660 -4.409 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.117 4.617 -5.311 1.00 0.00 N ATOM 447 NH2 ARG A 32 -2.397 2.436 -4.655 1.00 0.00 N ATOM 0 H ARG A 32 -0.374 6.777 0.399 1.00 0.00 H new ATOM 0 HA ARG A 32 2.081 5.717 0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.473 7.280 -1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.830 6.247 -2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.677 4.273 -1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.523 5.160 -0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.641 5.924 -2.721 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.252 5.648 -3.754 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.221 3.167 -2.588 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.774 5.559 -5.125 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.589 4.411 -6.191 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.270 1.698 -3.963 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.869 2.233 -5.536 1.00 0.00 H new ATOM 461 N ARG A 33 2.305 8.953 -0.014 1.00 0.00 N ATOM 462 CA ARG A 33 3.233 10.076 -0.053 1.00 0.00 C ATOM 463 C ARG A 33 4.514 9.750 0.708 1.00 0.00 C ATOM 464 O ARG A 33 5.617 10.032 0.236 1.00 0.00 O ATOM 465 CB ARG A 33 2.579 11.326 0.539 1.00 0.00 C ATOM 466 CG ARG A 33 1.415 11.853 -0.284 1.00 0.00 C ATOM 467 CD ARG A 33 0.893 13.170 0.268 1.00 0.00 C ATOM 468 NE ARG A 33 0.209 12.995 1.546 1.00 0.00 N ATOM 469 CZ ARG A 33 0.832 12.998 2.719 1.00 0.00 C ATOM 470 NH1 ARG A 33 2.146 13.167 2.775 1.00 0.00 N ATOM 471 NH2 ARG A 33 0.141 12.833 3.840 1.00 0.00 N ATOM 0 H ARG A 33 1.356 9.200 0.266 1.00 0.00 H new ATOM 0 HA ARG A 33 3.489 10.267 -1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.228 11.100 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.331 12.110 0.632 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.732 11.991 -1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.611 11.117 -0.292 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.723 13.865 0.393 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.208 13.618 -0.451 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.802 12.863 1.538 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.681 13.295 1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.622 13.169 3.677 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.870 12.704 3.802 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.621 12.836 4.740 1.00 0.00 H new ATOM 485 N ILE A 34 4.361 9.156 1.886 1.00 0.00 N ATOM 486 CA ILE A 34 5.506 8.792 2.712 1.00 0.00 C ATOM 487 C ILE A 34 6.543 8.020 1.904 1.00 0.00 C ATOM 488 O ILE A 34 7.723 7.991 2.254 1.00 0.00 O ATOM 489 CB ILE A 34 5.079 7.941 3.923 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.590 6.567 3.461 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.995 8.656 4.716 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.624 5.517 4.549 1.00 0.00 C ATOM 0 H ILE A 34 3.456 8.916 2.290 1.00 0.00 H new ATOM 0 HA ILE A 34 5.946 9.723 3.069 1.00 0.00 H new ATOM 0 HB ILE A 34 5.943 7.799 4.572 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.570 6.660 3.088 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.205 6.233 2.626 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.703 8.043 5.569 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.376 9.614 5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.128 8.825 4.077 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.264 4.568 4.151 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.647 5.396 4.906 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.986 5.829 5.376 1.00 0.00 H new ATOM 504 N HIS A 35 6.096 7.397 0.818 1.00 0.00 N ATOM 505 CA HIS A 35 6.986 6.627 -0.043 1.00 0.00 C ATOM 506 C HIS A 35 7.598 7.513 -1.124 1.00 0.00 C ATOM 507 O HIS A 35 8.735 7.299 -1.547 1.00 0.00 O ATOM 508 CB HIS A 35 6.228 5.466 -0.688 1.00 0.00 C ATOM 509 CG HIS A 35 5.614 4.527 0.304 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.306 4.010 1.379 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.365 4.012 0.380 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.509 3.217 2.072 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.325 3.201 1.488 1.00 0.00 N ATOM 0 H HIS A 35 5.123 7.411 0.514 1.00 0.00 H new ATOM 0 HA HIS A 35 7.791 6.228 0.574 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.444 5.867 -1.330 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.911 4.909 -1.329 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.551 4.203 -0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.780 2.674 2.965 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.513 2.673 1.807 1.00 0.00 H new ATOM 521 N THR A 36 6.838 8.509 -1.567 1.00 0.00 N ATOM 522 CA THR A 36 7.304 9.426 -2.599 1.00 0.00 C ATOM 523 C THR A 36 7.816 10.726 -1.989 1.00 0.00 C ATOM 524 O THR A 36 7.096 11.722 -1.930 1.00 0.00 O ATOM 525 CB THR A 36 6.187 9.752 -3.608 1.00 0.00 C ATOM 526 OG1 THR A 36 5.062 10.319 -2.927 1.00 0.00 O ATOM 527 CG2 THR A 36 5.754 8.501 -4.358 1.00 0.00 C ATOM 0 H THR A 36 5.896 8.701 -1.227 1.00 0.00 H new ATOM 0 HA THR A 36 8.120 8.926 -3.120 1.00 0.00 H new ATOM 0 HB THR A 36 6.576 10.472 -4.328 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.358 11.077 -2.381 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.964 8.756 -5.065 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.606 8.088 -4.899 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.381 7.762 -3.649 1.00 0.00 H new