USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=10 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 Set 1.1: A 13 CYS SG : rot -127:sc= -0.618 USER MOD Set 1.2: A 16 CYS SG : rot -45:sc= -1.79! USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.85 K(o=-7.1,f=-17!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.864 K(o=-7.1,f=-12) USER MOD Set 2.1: A 11 HIS :FLIP no HD1:sc= -0.992 F(o=-4.4,f=-3) USER MOD Set 2.2: A 23 HIS :FLIP no HD1:sc= -1.98 F(o=-3.7,f=-3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.778 -6.321 -5.162 1.00 0.00 N ATOM 123 CA HIS A 11 -0.898 -4.867 -5.149 1.00 0.00 C ATOM 124 C HIS A 11 0.018 -4.256 -4.093 1.00 0.00 C ATOM 125 O HIS A 11 0.207 -4.825 -3.018 1.00 0.00 O ATOM 126 CB HIS A 11 -2.347 -4.457 -4.883 1.00 0.00 C ATOM 127 CG HIS A 11 -3.241 -4.614 -6.074 1.00 0.00 C ATOM 128 ND1 HIS A 11 -4.051 -5.633 -6.445 1.00 0.00 N flip ATOM 129 CD2 HIS A 11 -3.372 -3.648 -7.050 1.00 0.00 C flip ATOM 130 CE1 HIS A 11 -4.651 -5.268 -7.625 1.00 0.00 C flip ATOM 131 NE2 HIS A 11 -4.225 -4.066 -7.968 1.00 0.00 N flip ATOM 0 HA HIS A 11 -0.596 -4.493 -6.127 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.741 -5.056 -4.062 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.368 -3.417 -4.558 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.858 -2.698 -7.062 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.357 -5.867 -8.182 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.507 -3.548 -8.800 1.00 0.00 H new ATOM 139 N GLU A 12 0.583 -3.095 -4.407 1.00 0.00 N ATOM 140 CA GLU A 12 1.481 -2.409 -3.485 1.00 0.00 C ATOM 141 C GLU A 12 1.297 -0.896 -3.572 1.00 0.00 C ATOM 142 O GLU A 12 0.717 -0.384 -4.530 1.00 0.00 O ATOM 143 CB GLU A 12 2.935 -2.775 -3.786 1.00 0.00 C ATOM 144 CG GLU A 12 3.513 -2.040 -4.984 1.00 0.00 C ATOM 145 CD GLU A 12 4.879 -2.562 -5.384 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.592 -3.093 -4.507 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.237 -2.438 -6.574 1.00 0.00 O ATOM 0 H GLU A 12 0.435 -2.610 -5.292 1.00 0.00 H new ATOM 0 HA GLU A 12 1.236 -2.730 -2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.544 -2.558 -2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.001 -3.849 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.830 -2.135 -5.828 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.588 -0.977 -4.753 1.00 0.00 H new ATOM 154 N CYS A 13 1.796 -0.187 -2.565 1.00 0.00 N ATOM 155 CA CYS A 13 1.688 1.267 -2.526 1.00 0.00 C ATOM 156 C CYS A 13 2.643 1.911 -3.526 1.00 0.00 C ATOM 157 O CYS A 13 3.461 1.231 -4.145 1.00 0.00 O ATOM 158 CB CYS A 13 1.983 1.783 -1.116 1.00 0.00 C ATOM 159 SG CYS A 13 1.250 3.410 -0.751 1.00 0.00 S ATOM 0 H CYS A 13 2.279 -0.596 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 13 0.668 1.538 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.612 1.059 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.063 1.845 -0.982 1.00 0.00 H new ATOM 0 HG CYS A 13 2.174 4.214 -0.314 1.00 0.00 H new ATOM 164 N SER A 14 2.533 3.227 -3.678 1.00 0.00 N ATOM 165 CA SER A 14 3.384 3.963 -4.605 1.00 0.00 C ATOM 166 C SER A 14 4.348 4.875 -3.851 1.00 0.00 C ATOM 167 O SER A 14 5.406 5.236 -4.364 1.00 0.00 O ATOM 168 CB SER A 14 2.530 4.790 -5.568 1.00 0.00 C ATOM 169 OG SER A 14 3.342 5.538 -6.457 1.00 0.00 O ATOM 0 H SER A 14 1.863 3.805 -3.171 1.00 0.00 H new ATOM 0 HA SER A 14 3.967 3.240 -5.176 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.875 4.130 -6.137 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.888 5.465 -5.002 1.00 0.00 H new ATOM 0 HG SER A 14 2.772 6.056 -7.063 1.00 0.00 H new ATOM 175 N GLU A 15 3.972 5.242 -2.630 1.00 0.00 N ATOM 176 CA GLU A 15 4.801 6.113 -1.806 1.00 0.00 C ATOM 177 C GLU A 15 5.809 5.299 -0.999 1.00 0.00 C ATOM 178 O GLU A 15 7.006 5.589 -1.005 1.00 0.00 O ATOM 179 CB GLU A 15 3.928 6.943 -0.863 1.00 0.00 C ATOM 180 CG GLU A 15 3.160 8.051 -1.563 1.00 0.00 C ATOM 181 CD GLU A 15 2.334 7.542 -2.729 1.00 0.00 C ATOM 182 OE1 GLU A 15 1.483 6.655 -2.509 1.00 0.00 O ATOM 183 OE2 GLU A 15 2.540 8.029 -3.860 1.00 0.00 O ATOM 0 H GLU A 15 3.099 4.950 -2.190 1.00 0.00 H new ATOM 0 HA GLU A 15 5.348 6.785 -2.468 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.221 6.283 -0.361 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.558 7.382 -0.090 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.504 8.543 -0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.862 8.804 -1.921 1.00 0.00 H new ATOM 190 N CYS A 16 5.316 4.279 -0.304 1.00 0.00 N ATOM 191 CA CYS A 16 6.171 3.422 0.509 1.00 0.00 C ATOM 192 C CYS A 16 6.403 2.078 -0.175 1.00 0.00 C ATOM 193 O CYS A 16 7.304 1.327 0.199 1.00 0.00 O ATOM 194 CB CYS A 16 5.545 3.203 1.888 1.00 0.00 C ATOM 195 SG CYS A 16 3.897 2.428 1.842 1.00 0.00 S ATOM 0 H CYS A 16 4.328 4.026 -0.288 1.00 0.00 H new ATOM 0 HA CYS A 16 7.133 3.920 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.212 2.579 2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.469 4.164 2.397 1.00 0.00 H new ATOM 0 HG CYS A 16 3.173 3.002 0.927 1.00 0.00 H new ATOM 200 N ARG A 17 5.585 1.783 -1.180 1.00 0.00 N ATOM 201 CA ARG A 17 5.701 0.530 -1.916 1.00 0.00 C ATOM 202 C ARG A 17 5.493 -0.666 -0.991 1.00 0.00 C ATOM 203 O ARG A 17 6.283 -1.610 -0.991 1.00 0.00 O ATOM 204 CB ARG A 17 7.070 0.434 -2.591 1.00 0.00 C ATOM 205 CG ARG A 17 7.346 1.562 -3.572 1.00 0.00 C ATOM 206 CD ARG A 17 6.376 1.532 -4.743 1.00 0.00 C ATOM 207 NE ARG A 17 6.974 2.067 -5.963 1.00 0.00 N ATOM 208 CZ ARG A 17 7.751 1.357 -6.773 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.021 0.089 -6.496 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.258 1.915 -7.865 1.00 0.00 N ATOM 0 H ARG A 17 4.835 2.394 -1.503 1.00 0.00 H new ATOM 0 HA ARG A 17 4.925 0.515 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.845 0.433 -1.824 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.141 -0.518 -3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.268 2.520 -3.058 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.368 1.482 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.051 0.506 -4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.487 2.110 -4.492 1.00 0.00 H new ATOM 0 HE ARG A 17 6.785 3.039 -6.206 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.632 -0.344 -5.659 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.618 -0.453 -7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.051 2.890 -8.083 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.855 1.369 -8.487 1.00 0.00 H new ATOM 224 N LYS A 18 4.426 -0.618 -0.201 1.00 0.00 N ATOM 225 CA LYS A 18 4.113 -1.696 0.730 1.00 0.00 C ATOM 226 C LYS A 18 3.137 -2.687 0.105 1.00 0.00 C ATOM 227 O LYS A 18 2.157 -2.295 -0.530 1.00 0.00 O ATOM 228 CB LYS A 18 3.522 -1.127 2.022 1.00 0.00 C ATOM 229 CG LYS A 18 3.794 -1.985 3.245 1.00 0.00 C ATOM 230 CD LYS A 18 3.774 -1.160 4.521 1.00 0.00 C ATOM 231 CE LYS A 18 5.118 -0.494 4.775 1.00 0.00 C ATOM 232 NZ LYS A 18 5.052 0.475 5.904 1.00 0.00 N ATOM 0 H LYS A 18 3.763 0.157 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 18 5.039 -2.222 0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.930 -0.130 2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.445 -1.014 1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.046 -2.775 3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.764 -2.472 3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.997 -0.399 4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.518 -1.800 5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.866 -1.256 4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.444 0.022 3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.987 0.907 6.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.357 1.217 5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.766 -0.022 6.772 1.00 0.00 H new ATOM 246 N THR A 19 3.409 -3.976 0.290 1.00 0.00 N ATOM 247 CA THR A 19 2.555 -5.023 -0.254 1.00 0.00 C ATOM 248 C THR A 19 1.399 -5.337 0.690 1.00 0.00 C ATOM 249 O THR A 19 1.566 -5.343 1.910 1.00 0.00 O ATOM 250 CB THR A 19 3.350 -6.315 -0.521 1.00 0.00 C ATOM 251 OG1 THR A 19 3.896 -6.816 0.705 1.00 0.00 O ATOM 252 CG2 THR A 19 4.472 -6.063 -1.517 1.00 0.00 C ATOM 0 H THR A 19 4.215 -4.319 0.813 1.00 0.00 H new ATOM 0 HA THR A 19 2.158 -4.648 -1.197 1.00 0.00 H new ATOM 0 HB THR A 19 2.670 -7.054 -0.944 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.399 -7.638 0.527 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.020 -6.989 -1.690 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.051 -5.709 -2.458 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.151 -5.309 -1.117 1.00 0.00 H new ATOM 260 N PHE A 20 0.229 -5.598 0.118 1.00 0.00 N ATOM 261 CA PHE A 20 -0.955 -5.913 0.910 1.00 0.00 C ATOM 262 C PHE A 20 -1.635 -7.177 0.392 1.00 0.00 C ATOM 263 O PHE A 20 -1.601 -7.468 -0.804 1.00 0.00 O ATOM 264 CB PHE A 20 -1.940 -4.742 0.881 1.00 0.00 C ATOM 265 CG PHE A 20 -1.370 -3.466 1.430 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.485 -2.708 0.681 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.719 -3.024 2.696 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.041 -1.532 1.183 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.197 -1.850 3.203 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.315 -1.103 2.447 1.00 0.00 C ATOM 0 H PHE A 20 0.075 -5.598 -0.890 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.638 -6.087 1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.262 -4.574 -0.147 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.828 -5.010 1.454 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.202 -3.040 -0.307 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.407 -3.604 3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.729 -0.950 0.588 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.479 -1.516 4.191 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.095 -0.186 2.843 1.00 0.00 H new ATOM 280 N SER A 21 -2.252 -7.925 1.301 1.00 0.00 N ATOM 281 CA SER A 21 -2.937 -9.160 0.938 1.00 0.00 C ATOM 282 C SER A 21 -4.015 -8.897 -0.108 1.00 0.00 C ATOM 283 O SER A 21 -4.160 -9.651 -1.070 1.00 0.00 O ATOM 284 CB SER A 21 -3.560 -9.806 2.178 1.00 0.00 C ATOM 285 OG SER A 21 -2.598 -9.968 3.206 1.00 0.00 O ATOM 0 H SER A 21 -2.292 -7.697 2.294 1.00 0.00 H new ATOM 0 HA SER A 21 -2.201 -9.842 0.512 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.383 -9.189 2.539 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.982 -10.776 1.914 1.00 0.00 H new ATOM 0 HG SER A 21 -3.021 -10.381 3.988 1.00 0.00 H new ATOM 291 N PHE A 22 -4.770 -7.821 0.087 1.00 0.00 N ATOM 292 CA PHE A 22 -5.836 -7.457 -0.839 1.00 0.00 C ATOM 293 C PHE A 22 -5.802 -5.963 -1.147 1.00 0.00 C ATOM 294 O PHE A 22 -5.405 -5.153 -0.309 1.00 0.00 O ATOM 295 CB PHE A 22 -7.198 -7.838 -0.256 1.00 0.00 C ATOM 296 CG PHE A 22 -7.264 -9.255 0.237 1.00 0.00 C ATOM 297 CD1 PHE A 22 -6.999 -10.313 -0.618 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.591 -9.530 1.555 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.060 -11.618 -0.168 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.653 -10.833 2.012 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.386 -11.878 1.149 1.00 0.00 C ATOM 0 H PHE A 22 -4.663 -7.186 0.878 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.680 -8.005 -1.768 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.433 -7.164 0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.964 -7.691 -1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.742 -10.115 -1.648 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.800 -8.716 2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.853 -12.434 -0.845 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.910 -11.034 3.042 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.432 -12.897 1.503 1.00 0.00 H new ATOM 311 N HIS A 23 -6.222 -5.604 -2.356 1.00 0.00 N ATOM 312 CA HIS A 23 -6.240 -4.208 -2.777 1.00 0.00 C ATOM 313 C HIS A 23 -7.066 -3.361 -1.814 1.00 0.00 C ATOM 314 O HIS A 23 -6.674 -2.251 -1.455 1.00 0.00 O ATOM 315 CB HIS A 23 -6.803 -4.087 -4.193 1.00 0.00 C ATOM 316 CG HIS A 23 -6.409 -2.820 -4.888 1.00 0.00 C ATOM 317 ND1 HIS A 23 -6.078 -1.605 -4.393 1.00 0.00 N flip ATOM 318 CD2 HIS A 23 -6.324 -2.709 -6.260 1.00 0.00 C flip ATOM 319 CE1 HIS A 23 -5.800 -0.790 -5.463 1.00 0.00 C flip ATOM 320 NE2 HIS A 23 -5.956 -1.481 -6.578 1.00 0.00 N flip ATOM 0 H HIS A 23 -6.555 -6.261 -3.062 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.214 -3.839 -2.770 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.463 -4.937 -4.784 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.891 -4.144 -4.149 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.527 -3.502 -6.964 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.502 0.246 -5.403 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.816 -1.126 -7.524 1.00 0.00 H new ATOM 328 N SER A 24 -8.212 -3.893 -1.400 1.00 0.00 N ATOM 329 CA SER A 24 -9.096 -3.184 -0.482 1.00 0.00 C ATOM 330 C SER A 24 -8.293 -2.440 0.581 1.00 0.00 C ATOM 331 O SER A 24 -8.472 -1.239 0.780 1.00 0.00 O ATOM 332 CB SER A 24 -10.063 -4.163 0.187 1.00 0.00 C ATOM 333 OG SER A 24 -11.124 -4.508 -0.686 1.00 0.00 O ATOM 0 H SER A 24 -8.550 -4.812 -1.686 1.00 0.00 H new ATOM 0 HA SER A 24 -9.667 -2.455 -1.058 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.526 -5.063 0.485 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.466 -3.717 1.096 1.00 0.00 H new ATOM 0 HG SER A 24 -11.727 -5.136 -0.236 1.00 0.00 H new ATOM 339 N GLN A 25 -7.407 -3.163 1.258 1.00 0.00 N ATOM 340 CA GLN A 25 -6.577 -2.572 2.301 1.00 0.00 C ATOM 341 C GLN A 25 -5.673 -1.486 1.727 1.00 0.00 C ATOM 342 O GLN A 25 -5.727 -0.331 2.151 1.00 0.00 O ATOM 343 CB GLN A 25 -5.730 -3.650 2.980 1.00 0.00 C ATOM 344 CG GLN A 25 -6.410 -4.291 4.180 1.00 0.00 C ATOM 345 CD GLN A 25 -6.166 -3.527 5.466 1.00 0.00 C ATOM 346 OE1 GLN A 25 -6.856 -2.551 5.762 1.00 0.00 O ATOM 347 NE2 GLN A 25 -5.180 -3.969 6.239 1.00 0.00 N ATOM 0 H GLN A 25 -7.245 -4.158 1.103 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.236 -2.118 3.041 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.491 -4.425 2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.785 -3.210 3.300 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.483 -4.351 3.996 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.048 -5.313 4.295 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.634 -4.782 5.954 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.969 -3.495 7.117 1.00 0.00 H new ATOM 356 N LEU A 26 -4.844 -1.864 0.760 1.00 0.00 N ATOM 357 CA LEU A 26 -3.927 -0.922 0.127 1.00 0.00 C ATOM 358 C LEU A 26 -4.565 0.458 0.001 1.00 0.00 C ATOM 359 O LEU A 26 -4.119 1.420 0.626 1.00 0.00 O ATOM 360 CB LEU A 26 -3.513 -1.433 -1.254 1.00 0.00 C ATOM 361 CG LEU A 26 -2.940 -0.388 -2.212 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.659 0.208 -1.649 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.687 -1.002 -3.581 1.00 0.00 C ATOM 0 H LEU A 26 -4.788 -2.816 0.397 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.041 -0.836 0.757 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.771 -2.220 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.382 -1.891 -1.726 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.671 0.413 -2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.266 0.949 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.870 0.685 -0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.922 -0.582 -1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.279 -0.244 -4.250 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.976 -1.823 -3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.624 -1.380 -3.989 1.00 0.00 H new ATOM 375 N VAL A 27 -5.615 0.547 -0.810 1.00 0.00 N ATOM 376 CA VAL A 27 -6.317 1.808 -1.016 1.00 0.00 C ATOM 377 C VAL A 27 -6.444 2.585 0.289 1.00 0.00 C ATOM 378 O VAL A 27 -6.203 3.792 0.330 1.00 0.00 O ATOM 379 CB VAL A 27 -7.723 1.578 -1.602 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.366 2.903 -1.982 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.653 0.646 -2.802 1.00 0.00 C ATOM 0 H VAL A 27 -5.998 -0.239 -1.335 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.726 2.388 -1.725 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.343 1.106 -0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.358 2.721 -2.394 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.451 3.533 -1.097 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.750 3.406 -2.728 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.655 0.494 -3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.017 1.088 -3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.236 -0.313 -2.494 1.00 0.00 H new ATOM 391 N ILE A 28 -6.823 1.887 1.354 1.00 0.00 N ATOM 392 CA ILE A 28 -6.980 2.512 2.661 1.00 0.00 C ATOM 393 C ILE A 28 -5.648 3.042 3.180 1.00 0.00 C ATOM 394 O ILE A 28 -5.587 4.113 3.785 1.00 0.00 O ATOM 395 CB ILE A 28 -7.564 1.526 3.690 1.00 0.00 C ATOM 396 CG1 ILE A 28 -8.886 0.947 3.182 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.762 2.216 5.031 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.295 -0.330 3.882 1.00 0.00 C ATOM 0 H ILE A 28 -7.027 0.888 1.337 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.674 3.343 2.532 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.859 0.706 3.826 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.672 1.691 3.311 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.802 0.755 2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.175 1.506 5.748 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.803 2.584 5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.450 3.053 4.911 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.241 -0.683 3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.528 -1.089 3.731 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.412 -0.139 4.949 1.00 0.00 H new ATOM 410 N HIS A 29 -4.582 2.286 2.939 1.00 0.00 N ATOM 411 CA HIS A 29 -3.249 2.681 3.380 1.00 0.00 C ATOM 412 C HIS A 29 -2.807 3.967 2.689 1.00 0.00 C ATOM 413 O HIS A 29 -2.481 4.955 3.347 1.00 0.00 O ATOM 414 CB HIS A 29 -2.243 1.565 3.096 1.00 0.00 C ATOM 415 CG HIS A 29 -0.816 2.014 3.159 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.014 1.821 4.265 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.047 2.649 2.244 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.186 2.320 4.027 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.193 2.828 2.808 1.00 0.00 N ATOM 0 H HIS A 29 -4.615 1.397 2.441 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.288 2.861 4.454 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.394 0.760 3.815 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.442 1.151 2.107 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.351 2.958 1.255 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.020 2.314 4.713 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.989 3.280 2.358 1.00 0.00 H new ATOM 427 N GLN A 30 -2.798 3.947 1.360 1.00 0.00 N ATOM 428 CA GLN A 30 -2.394 5.111 0.581 1.00 0.00 C ATOM 429 C GLN A 30 -2.837 6.402 1.263 1.00 0.00 C ATOM 430 O GLN A 30 -2.179 7.436 1.143 1.00 0.00 O ATOM 431 CB GLN A 30 -2.982 5.037 -0.829 1.00 0.00 C ATOM 432 CG GLN A 30 -2.382 3.931 -1.681 1.00 0.00 C ATOM 433 CD GLN A 30 -2.895 3.949 -3.107 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.213 3.895 -3.263 1.00 0.00 O flip ATOM 435 NE2 GLN A 30 -2.117 4.010 -4.059 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.066 3.137 0.800 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.306 5.112 0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.059 4.885 -0.757 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.828 5.993 -1.329 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.297 4.031 -1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.610 2.966 -1.229 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.111 4.050 -3.894 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.478 4.021 -5.013 1.00 0.00 H new ATOM 444 N ARG A 31 -3.956 6.335 1.976 1.00 0.00 N ATOM 445 CA ARG A 31 -4.488 7.498 2.675 1.00 0.00 C ATOM 446 C ARG A 31 -3.430 8.115 3.587 1.00 0.00 C ATOM 447 O ARG A 31 -3.095 9.293 3.456 1.00 0.00 O ATOM 448 CB ARG A 31 -5.719 7.109 3.496 1.00 0.00 C ATOM 449 CG ARG A 31 -6.854 6.543 2.658 1.00 0.00 C ATOM 450 CD ARG A 31 -7.973 5.998 3.533 1.00 0.00 C ATOM 451 NE ARG A 31 -8.774 7.066 4.126 1.00 0.00 N ATOM 452 CZ ARG A 31 -9.784 7.660 3.502 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.117 7.293 2.272 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.466 8.624 4.109 1.00 0.00 N ATOM 0 H ARG A 31 -4.512 5.487 2.085 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.777 8.238 1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.428 6.372 4.245 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.078 7.986 4.035 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.248 7.321 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.473 5.749 2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.616 5.351 2.937 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.547 5.382 4.325 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.545 7.372 5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.597 6.552 1.802 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.894 7.752 1.796 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.214 8.909 5.055 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.242 9.080 3.629 1.00 0.00 H new ATOM 468 N ILE A 32 -2.910 7.312 4.508 1.00 0.00 N ATOM 469 CA ILE A 32 -1.891 7.779 5.440 1.00 0.00 C ATOM 470 C ILE A 32 -0.963 8.792 4.778 1.00 0.00 C ATOM 471 O ILE A 32 -0.487 9.727 5.422 1.00 0.00 O ATOM 472 CB ILE A 32 -1.050 6.610 5.986 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.042 6.142 4.934 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.952 5.461 6.411 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.890 5.059 5.429 1.00 0.00 C ATOM 0 H ILE A 32 -3.177 6.335 4.629 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.415 8.257 6.268 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.499 6.956 6.861 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.583 5.774 4.063 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.549 6.996 4.604 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.343 4.643 6.795 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.633 5.802 7.190 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.527 5.114 5.553 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.576 4.777 4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.458 5.430 6.282 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.308 4.189 5.732 1.00 0.00 H new ATOM 487 N HIS A 33 -0.712 8.601 3.487 1.00 0.00 N ATOM 488 CA HIS A 33 0.157 9.500 2.736 1.00 0.00 C ATOM 489 C HIS A 33 -0.592 10.765 2.329 1.00 0.00 C ATOM 490 O HIS A 33 -0.125 11.880 2.568 1.00 0.00 O ATOM 491 CB HIS A 33 0.704 8.795 1.494 1.00 0.00 C ATOM 492 CG HIS A 33 1.501 7.566 1.804 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.611 7.576 2.622 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.342 6.283 1.403 1.00 0.00 C ATOM 495 CE1 HIS A 33 3.102 6.352 2.708 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.350 5.549 1.978 1.00 0.00 N ATOM 0 H HIS A 33 -1.098 7.832 2.939 1.00 0.00 H new ATOM 0 HA HIS A 33 0.990 9.783 3.380 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.128 8.524 0.844 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.329 9.492 0.937 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.993 8.399 3.088 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.567 5.907 0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.971 6.058 3.278 1.00 0.00 H new