USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 170:sc= 0.334 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.118 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.652 X(o=-2.9,f=-2.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.42 K(o=-2.9,f=-3.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000822) USER MOD Single : A 25 ASN : amide:sc= -1.57! K(o=-1.6!,f=-0.042) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.496 X(o=-0.5,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 34 THR OG1 : rot -58:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.514 -5.748 -1.751 1.00 0.00 N ATOM 120 CA LYS A 11 11.105 -6.066 -1.552 1.00 0.00 C ATOM 121 C LYS A 11 10.372 -6.152 -2.887 1.00 0.00 C ATOM 122 O LYS A 11 10.503 -5.284 -3.751 1.00 0.00 O ATOM 123 CB LYS A 11 10.443 -5.011 -0.662 1.00 0.00 C ATOM 124 CG LYS A 11 10.474 -5.357 0.816 1.00 0.00 C ATOM 125 CD LYS A 11 11.776 -4.917 1.465 1.00 0.00 C ATOM 126 CE LYS A 11 12.844 -5.994 1.356 1.00 0.00 C ATOM 127 NZ LYS A 11 14.212 -5.441 1.559 1.00 0.00 N ATOM 0 HA LYS A 11 11.044 -7.037 -1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.943 -4.054 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.407 -4.882 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.635 -4.878 1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.349 -6.433 0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.130 -4.002 0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.600 -4.683 2.515 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.653 -6.771 2.096 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.785 -6.466 0.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.911 -6.206 1.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.404 -4.717 0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.277 -5.013 2.505 1.00 0.00 H new ATOM 141 N PRO A 12 9.582 -7.221 -3.062 1.00 0.00 N ATOM 142 CA PRO A 12 8.811 -7.444 -4.289 1.00 0.00 C ATOM 143 C PRO A 12 7.666 -6.449 -4.443 1.00 0.00 C ATOM 144 O PRO A 12 7.520 -5.812 -5.487 1.00 0.00 O ATOM 145 CB PRO A 12 8.267 -8.864 -4.113 1.00 0.00 C ATOM 146 CG PRO A 12 8.221 -9.072 -2.639 1.00 0.00 C ATOM 147 CD PRO A 12 9.378 -8.295 -2.075 1.00 0.00 C ATOM 0 HA PRO A 12 9.421 -7.315 -5.183 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.277 -8.967 -4.558 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.912 -9.598 -4.596 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.276 -8.721 -2.225 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.304 -10.130 -2.391 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.150 -7.895 -1.087 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.267 -8.917 -1.969 1.00 0.00 H new ATOM 155 N TYR A 13 6.856 -6.321 -3.398 1.00 0.00 N ATOM 156 CA TYR A 13 5.722 -5.405 -3.418 1.00 0.00 C ATOM 157 C TYR A 13 6.190 -3.956 -3.330 1.00 0.00 C ATOM 158 O TYR A 13 6.916 -3.582 -2.409 1.00 0.00 O ATOM 159 CB TYR A 13 4.768 -5.715 -2.264 1.00 0.00 C ATOM 160 CG TYR A 13 4.183 -7.109 -2.320 1.00 0.00 C ATOM 161 CD1 TYR A 13 3.061 -7.382 -3.093 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.753 -8.152 -1.600 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.523 -8.654 -3.146 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.222 -9.426 -1.648 1.00 0.00 C ATOM 165 CZ TYR A 13 3.107 -9.672 -2.422 1.00 0.00 C ATOM 166 OH TYR A 13 2.575 -10.940 -2.474 1.00 0.00 O ATOM 0 H TYR A 13 6.964 -6.840 -2.527 1.00 0.00 H new ATOM 0 HA TYR A 13 5.195 -5.541 -4.363 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.300 -5.591 -1.321 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.955 -4.988 -2.270 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.602 -6.587 -3.662 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.626 -7.963 -0.993 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.650 -8.850 -3.751 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.677 -10.226 -1.082 1.00 0.00 H new ATOM 0 HH TYR A 13 3.104 -11.540 -1.908 1.00 0.00 H new ATOM 176 N GLU A 14 5.769 -3.144 -4.295 1.00 0.00 N ATOM 177 CA GLU A 14 6.145 -1.736 -4.326 1.00 0.00 C ATOM 178 C GLU A 14 4.916 -0.848 -4.494 1.00 0.00 C ATOM 179 O GLU A 14 3.931 -1.243 -5.120 1.00 0.00 O ATOM 180 CB GLU A 14 7.135 -1.475 -5.463 1.00 0.00 C ATOM 181 CG GLU A 14 8.591 -1.565 -5.036 1.00 0.00 C ATOM 182 CD GLU A 14 9.496 -2.059 -6.148 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.253 -3.170 -6.663 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.448 -1.332 -6.503 1.00 0.00 O ATOM 0 H GLU A 14 5.168 -3.437 -5.065 1.00 0.00 H new ATOM 0 HA GLU A 14 6.621 -1.492 -3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.955 -2.194 -6.262 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.947 -0.484 -5.877 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.930 -0.583 -4.706 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.674 -2.235 -4.180 1.00 0.00 H new ATOM 191 N CYS A 15 4.980 0.354 -3.931 1.00 0.00 N ATOM 192 CA CYS A 15 3.873 1.299 -4.016 1.00 0.00 C ATOM 193 C CYS A 15 3.805 1.934 -5.402 1.00 0.00 C ATOM 194 O CYS A 15 4.804 2.442 -5.913 1.00 0.00 O ATOM 195 CB CYS A 15 4.021 2.388 -2.951 1.00 0.00 C ATOM 196 SG CYS A 15 2.612 3.539 -2.864 1.00 0.00 S ATOM 0 H CYS A 15 5.788 0.697 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 15 2.947 0.752 -3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.150 1.914 -1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.929 2.957 -3.152 1.00 0.00 H new ATOM 0 HG CYS A 15 2.725 4.283 -1.804 1.00 0.00 H new ATOM 201 N SER A 16 2.621 1.902 -6.004 1.00 0.00 N ATOM 202 CA SER A 16 2.423 2.471 -7.332 1.00 0.00 C ATOM 203 C SER A 16 2.105 3.960 -7.243 1.00 0.00 C ATOM 204 O SER A 16 1.436 4.516 -8.114 1.00 0.00 O ATOM 205 CB SER A 16 1.294 1.739 -8.061 1.00 0.00 C ATOM 206 OG SER A 16 0.037 2.028 -7.474 1.00 0.00 O ATOM 0 H SER A 16 1.784 1.488 -5.593 1.00 0.00 H new ATOM 0 HA SER A 16 3.348 2.348 -7.895 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.285 2.032 -9.111 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.474 0.664 -8.031 1.00 0.00 H new ATOM 0 HG SER A 16 -0.668 1.550 -7.959 1.00 0.00 H new ATOM 212 N GLU A 17 2.589 4.600 -6.184 1.00 0.00 N ATOM 213 CA GLU A 17 2.356 6.025 -5.980 1.00 0.00 C ATOM 214 C GLU A 17 3.662 6.752 -5.675 1.00 0.00 C ATOM 215 O GLU A 17 3.927 7.830 -6.210 1.00 0.00 O ATOM 216 CB GLU A 17 1.359 6.244 -4.840 1.00 0.00 C ATOM 217 CG GLU A 17 0.140 5.340 -4.916 1.00 0.00 C ATOM 218 CD GLU A 17 -1.095 5.974 -4.306 1.00 0.00 C ATOM 219 OE1 GLU A 17 -1.305 7.187 -4.520 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.851 5.259 -3.616 1.00 0.00 O ATOM 0 H GLU A 17 3.145 4.155 -5.454 1.00 0.00 H new ATOM 0 HA GLU A 17 1.939 6.434 -6.901 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.865 6.078 -3.889 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.031 7.284 -4.850 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.060 5.093 -5.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.354 4.403 -4.402 1.00 0.00 H new ATOM 227 N CYS A 18 4.476 6.156 -4.810 1.00 0.00 N ATOM 228 CA CYS A 18 5.755 6.745 -4.431 1.00 0.00 C ATOM 229 C CYS A 18 6.913 5.837 -4.833 1.00 0.00 C ATOM 230 O CYS A 18 7.962 6.308 -5.270 1.00 0.00 O ATOM 231 CB CYS A 18 5.794 7.003 -2.923 1.00 0.00 C ATOM 232 SG CYS A 18 5.547 5.511 -1.907 1.00 0.00 S ATOM 0 H CYS A 18 4.272 5.265 -4.358 1.00 0.00 H new ATOM 0 HA CYS A 18 5.861 7.693 -4.958 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.755 7.449 -2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.025 7.733 -2.670 1.00 0.00 H new ATOM 0 HG CYS A 18 4.499 4.867 -2.329 1.00 0.00 H new ATOM 237 N GLY A 19 6.714 4.531 -4.683 1.00 0.00 N ATOM 238 CA GLY A 19 7.749 3.578 -5.035 1.00 0.00 C ATOM 239 C GLY A 19 8.237 2.783 -3.840 1.00 0.00 C ATOM 240 O GLY A 19 9.251 2.089 -3.917 1.00 0.00 O ATOM 0 H GLY A 19 5.854 4.116 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.366 2.893 -5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.590 4.108 -5.482 1.00 0.00 H new ATOM 244 N LYS A 20 7.514 2.885 -2.729 1.00 0.00 N ATOM 245 CA LYS A 20 7.878 2.171 -1.511 1.00 0.00 C ATOM 246 C LYS A 20 8.056 0.681 -1.786 1.00 0.00 C ATOM 247 O LYS A 20 7.897 0.226 -2.918 1.00 0.00 O ATOM 248 CB LYS A 20 6.809 2.378 -0.436 1.00 0.00 C ATOM 249 CG LYS A 20 7.321 2.169 0.979 1.00 0.00 C ATOM 250 CD LYS A 20 6.577 3.042 1.976 1.00 0.00 C ATOM 251 CE LYS A 20 7.120 2.865 3.385 1.00 0.00 C ATOM 252 NZ LYS A 20 8.430 3.551 3.565 1.00 0.00 N ATOM 0 H LYS A 20 6.672 3.456 -2.648 1.00 0.00 H new ATOM 0 HA LYS A 20 8.827 2.572 -1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.409 3.388 -0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.983 1.691 -0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.208 1.121 1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.386 2.396 1.019 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.663 4.088 1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.516 2.792 1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.402 3.260 4.103 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.234 1.802 3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.758 3.421 4.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.127 3.145 2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.320 4.566 3.369 1.00 0.00 H new ATOM 266 N ALA A 21 8.386 -0.073 -0.743 1.00 0.00 N ATOM 267 CA ALA A 21 8.581 -1.512 -0.872 1.00 0.00 C ATOM 268 C ALA A 21 8.001 -2.254 0.327 1.00 0.00 C ATOM 269 O ALA A 21 7.880 -1.695 1.417 1.00 0.00 O ATOM 270 CB ALA A 21 10.061 -1.831 -1.027 1.00 0.00 C ATOM 0 H ALA A 21 8.524 0.289 0.201 1.00 0.00 H new ATOM 0 HA ALA A 21 8.052 -1.848 -1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.193 -2.909 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.448 -1.338 -1.919 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.604 -1.475 -0.151 1.00 0.00 H new ATOM 276 N PHE A 22 7.643 -3.517 0.118 1.00 0.00 N ATOM 277 CA PHE A 22 7.073 -4.336 1.182 1.00 0.00 C ATOM 278 C PHE A 22 7.373 -5.814 0.950 1.00 0.00 C ATOM 279 O PHE A 22 7.866 -6.199 -0.111 1.00 0.00 O ATOM 280 CB PHE A 22 5.561 -4.118 1.268 1.00 0.00 C ATOM 281 CG PHE A 22 5.171 -2.676 1.428 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.121 -1.833 0.330 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.855 -2.165 2.676 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.762 -0.506 0.474 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.496 -0.839 2.826 1.00 0.00 C ATOM 286 CZ PHE A 22 4.450 -0.008 1.724 1.00 0.00 C ATOM 0 H PHE A 22 7.737 -3.995 -0.778 1.00 0.00 H new ATOM 0 HA PHE A 22 7.531 -4.034 2.124 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.093 -4.515 0.367 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.167 -4.688 2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.365 -2.217 -0.649 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.890 -2.810 3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.725 0.141 -0.390 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.252 -0.453 3.805 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.171 1.029 1.839 1.00 0.00 H new ATOM 296 N ILE A 23 7.072 -6.636 1.949 1.00 0.00 N ATOM 297 CA ILE A 23 7.309 -8.071 1.855 1.00 0.00 C ATOM 298 C ILE A 23 6.069 -8.801 1.350 1.00 0.00 C ATOM 299 O ILE A 23 6.161 -9.690 0.503 1.00 0.00 O ATOM 300 CB ILE A 23 7.722 -8.665 3.215 1.00 0.00 C ATOM 301 CG1 ILE A 23 8.897 -7.881 3.802 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.082 -10.135 3.064 1.00 0.00 C ATOM 303 CD1 ILE A 23 10.208 -8.132 3.090 1.00 0.00 C ATOM 0 H ILE A 23 6.663 -6.333 2.833 1.00 0.00 H new ATOM 0 HA ILE A 23 8.124 -8.210 1.145 1.00 0.00 H new ATOM 0 HB ILE A 23 6.878 -8.587 3.900 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.669 -6.816 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.008 -8.143 4.854 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.372 -10.540 4.034 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.220 -10.684 2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.913 -10.236 2.366 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.996 -7.543 3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.459 -9.191 3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.115 -7.843 2.043 1.00 0.00 H new ATOM 315 N ARG A 24 4.909 -8.418 1.874 1.00 0.00 N ATOM 316 CA ARG A 24 3.650 -9.035 1.476 1.00 0.00 C ATOM 317 C ARG A 24 2.663 -7.983 0.976 1.00 0.00 C ATOM 318 O ARG A 24 2.596 -6.877 1.511 1.00 0.00 O ATOM 319 CB ARG A 24 3.041 -9.804 2.649 1.00 0.00 C ATOM 320 CG ARG A 24 3.987 -10.821 3.267 1.00 0.00 C ATOM 321 CD ARG A 24 4.071 -12.085 2.427 1.00 0.00 C ATOM 322 NE ARG A 24 2.781 -12.762 2.324 1.00 0.00 N ATOM 323 CZ ARG A 24 2.650 -14.065 2.103 1.00 0.00 C ATOM 324 NH1 ARG A 24 3.725 -14.828 1.963 1.00 0.00 N ATOM 325 NH2 ARG A 24 1.442 -14.607 2.022 1.00 0.00 N ATOM 0 H ARG A 24 4.815 -7.683 2.575 1.00 0.00 H new ATOM 0 HA ARG A 24 3.856 -9.731 0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.732 -9.094 3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.142 -10.317 2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.980 -10.382 3.367 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.647 -11.072 4.272 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.429 -11.833 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.802 -12.764 2.866 1.00 0.00 H new ATOM 0 HE ARG A 24 1.934 -12.203 2.428 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.655 -14.415 2.025 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.622 -15.828 1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.613 -14.023 2.129 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.342 -15.608 1.852 1.00 0.00 H new ATOM 339 N ASN A 25 1.900 -8.337 -0.053 1.00 0.00 N ATOM 340 CA ASN A 25 0.917 -7.424 -0.625 1.00 0.00 C ATOM 341 C ASN A 25 0.117 -6.729 0.471 1.00 0.00 C ATOM 342 O ASN A 25 -0.022 -5.506 0.472 1.00 0.00 O ATOM 343 CB ASN A 25 -0.028 -8.180 -1.561 1.00 0.00 C ATOM 344 CG ASN A 25 -0.559 -7.303 -2.678 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.720 -7.753 -3.813 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.834 -6.043 -2.361 1.00 0.00 N ATOM 0 H ASN A 25 1.943 -9.249 -0.508 1.00 0.00 H new ATOM 0 HA ASN A 25 1.452 -6.665 -1.196 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.497 -9.033 -1.991 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.864 -8.577 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.194 -5.405 -3.071 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.685 -5.713 -1.407 1.00 0.00 H new ATOM 353 N SER A 26 -0.407 -7.517 1.404 1.00 0.00 N ATOM 354 CA SER A 26 -1.197 -6.978 2.506 1.00 0.00 C ATOM 355 C SER A 26 -0.516 -5.757 3.115 1.00 0.00 C ATOM 356 O SER A 26 -1.171 -4.768 3.442 1.00 0.00 O ATOM 357 CB SER A 26 -1.409 -8.047 3.580 1.00 0.00 C ATOM 358 OG SER A 26 -1.928 -7.478 4.769 1.00 0.00 O ATOM 0 H SER A 26 -0.299 -8.531 1.419 1.00 0.00 H new ATOM 0 HA SER A 26 -2.166 -6.673 2.111 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.094 -8.809 3.209 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.463 -8.545 3.794 1.00 0.00 H new ATOM 0 HG SER A 26 -2.056 -8.181 5.439 1.00 0.00 H new ATOM 364 N GLN A 27 0.802 -5.835 3.264 1.00 0.00 N ATOM 365 CA GLN A 27 1.572 -4.736 3.835 1.00 0.00 C ATOM 366 C GLN A 27 1.472 -3.490 2.961 1.00 0.00 C ATOM 367 O GLN A 27 1.233 -2.388 3.458 1.00 0.00 O ATOM 368 CB GLN A 27 3.038 -5.143 3.998 1.00 0.00 C ATOM 369 CG GLN A 27 3.225 -6.461 4.732 1.00 0.00 C ATOM 370 CD GLN A 27 4.501 -6.497 5.550 1.00 0.00 C ATOM 371 OE1 GLN A 27 4.507 -6.961 6.690 1.00 0.00 O ATOM 372 NE2 GLN A 27 5.590 -6.006 4.971 1.00 0.00 N ATOM 0 H GLN A 27 1.359 -6.647 2.998 1.00 0.00 H new ATOM 0 HA GLN A 27 1.156 -4.504 4.815 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.498 -5.217 3.012 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.567 -4.358 4.538 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.372 -6.631 5.389 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.238 -7.277 4.009 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.539 -5.631 4.024 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.478 -6.004 5.473 1.00 0.00 H new ATOM 381 N LEU A 28 1.657 -3.670 1.658 1.00 0.00 N ATOM 382 CA LEU A 28 1.588 -2.560 0.715 1.00 0.00 C ATOM 383 C LEU A 28 0.210 -1.908 0.741 1.00 0.00 C ATOM 384 O LEU A 28 0.088 -0.698 0.932 1.00 0.00 O ATOM 385 CB LEU A 28 1.908 -3.047 -0.700 1.00 0.00 C ATOM 386 CG LEU A 28 1.539 -2.094 -1.837 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.245 -0.758 -1.665 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.884 -2.712 -3.184 1.00 0.00 C ATOM 0 H LEU A 28 1.856 -4.574 1.231 1.00 0.00 H new ATOM 0 HA LEU A 28 2.327 -1.816 1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.977 -3.254 -0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.391 -3.993 -0.863 1.00 0.00 H new ATOM 0 HG LEU A 28 0.464 -1.920 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.970 -0.093 -2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.948 -0.309 -0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.324 -0.913 -1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.614 -2.020 -3.982 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.954 -2.917 -3.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.331 -3.643 -3.309 1.00 0.00 H new ATOM 400 N ILE A 29 -0.826 -2.718 0.550 1.00 0.00 N ATOM 401 CA ILE A 29 -2.196 -2.220 0.555 1.00 0.00 C ATOM 402 C ILE A 29 -2.425 -1.254 1.712 1.00 0.00 C ATOM 403 O ILE A 29 -2.875 -0.126 1.513 1.00 0.00 O ATOM 404 CB ILE A 29 -3.213 -3.372 0.653 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.040 -4.336 -0.523 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.632 -2.824 0.691 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.742 -5.662 -0.326 1.00 0.00 C ATOM 0 H ILE A 29 -0.743 -3.722 0.390 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.345 -1.695 -0.388 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.031 -3.920 1.577 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.421 -3.864 -1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.977 -4.517 -0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.339 -3.650 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.748 -2.174 1.558 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.827 -2.255 -0.218 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.576 -6.294 -1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.345 -6.156 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.811 -5.492 -0.199 1.00 0.00 H new ATOM 419 N VAL A 30 -2.112 -1.705 2.923 1.00 0.00 N ATOM 420 CA VAL A 30 -2.281 -0.880 4.113 1.00 0.00 C ATOM 421 C VAL A 30 -1.641 0.492 3.926 1.00 0.00 C ATOM 422 O VAL A 30 -2.199 1.510 4.336 1.00 0.00 O ATOM 423 CB VAL A 30 -1.669 -1.554 5.355 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.800 -0.652 6.572 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.328 -2.902 5.607 1.00 0.00 C ATOM 0 H VAL A 30 -1.740 -2.637 3.105 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.354 -0.760 4.265 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.608 -1.722 5.170 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.362 -1.146 7.440 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.278 0.287 6.387 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.854 -0.450 6.763 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.884 -3.365 6.488 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.396 -2.760 5.771 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.177 -3.548 4.742 1.00 0.00 H new ATOM 435 N HIS A 31 -0.466 0.511 3.304 1.00 0.00 N ATOM 436 CA HIS A 31 0.250 1.758 3.062 1.00 0.00 C ATOM 437 C HIS A 31 -0.505 2.633 2.066 1.00 0.00 C ATOM 438 O HIS A 31 -0.584 3.850 2.231 1.00 0.00 O ATOM 439 CB HIS A 31 1.658 1.470 2.540 1.00 0.00 C ATOM 440 CG HIS A 31 2.375 2.688 2.046 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.883 3.655 2.887 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.670 3.092 0.788 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.457 4.603 2.169 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.343 4.285 0.892 1.00 0.00 N ATOM 0 H HIS A 31 0.010 -0.323 2.959 1.00 0.00 H new ATOM 0 HA HIS A 31 0.324 2.295 4.008 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.245 1.011 3.336 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.595 0.743 1.731 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.422 2.573 -0.126 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.938 5.488 2.559 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.697 4.836 0.110 1.00 0.00 H new ATOM 452 N GLN A 32 -1.057 2.005 1.033 1.00 0.00 N ATOM 453 CA GLN A 32 -1.804 2.727 0.010 1.00 0.00 C ATOM 454 C GLN A 32 -2.944 3.528 0.632 1.00 0.00 C ATOM 455 O GLN A 32 -3.314 4.590 0.132 1.00 0.00 O ATOM 456 CB GLN A 32 -2.358 1.753 -1.030 1.00 0.00 C ATOM 457 CG GLN A 32 -1.283 1.084 -1.871 1.00 0.00 C ATOM 458 CD GLN A 32 -1.792 0.649 -3.231 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.958 0.285 -3.383 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.917 0.684 -4.230 1.00 0.00 N ATOM 0 H GLN A 32 -1.001 0.998 0.882 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.121 3.421 -0.480 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.941 0.985 -0.522 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.042 2.288 -1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.449 1.773 -2.003 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.897 0.216 -1.337 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.040 0.993 -4.059 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.202 0.402 -5.168 1.00 0.00 H new ATOM 469 N ARG A 33 -3.496 3.011 1.725 1.00 0.00 N ATOM 470 CA ARG A 33 -4.595 3.678 2.414 1.00 0.00 C ATOM 471 C ARG A 33 -4.254 5.138 2.695 1.00 0.00 C ATOM 472 O ARG A 33 -5.107 6.020 2.580 1.00 0.00 O ATOM 473 CB ARG A 33 -4.915 2.956 3.724 1.00 0.00 C ATOM 474 CG ARG A 33 -5.336 1.508 3.535 1.00 0.00 C ATOM 475 CD ARG A 33 -6.016 0.958 4.779 1.00 0.00 C ATOM 476 NE ARG A 33 -5.107 0.902 5.920 1.00 0.00 N ATOM 477 CZ ARG A 33 -5.515 0.852 7.183 1.00 0.00 C ATOM 478 NH1 ARG A 33 -6.810 0.851 7.465 1.00 0.00 N ATOM 479 NH2 ARG A 33 -4.626 0.803 8.168 1.00 0.00 N ATOM 0 H ARG A 33 -3.201 2.133 2.152 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.471 3.646 1.766 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.038 2.989 4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.712 3.493 4.239 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.014 1.433 2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.462 0.902 3.299 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.874 1.582 5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.399 -0.041 4.571 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.104 0.901 5.737 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.496 0.889 6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.121 0.813 8.436 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.628 0.804 7.955 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.941 0.765 9.138 1.00 0.00 H new ATOM 493 N THR A 34 -3.002 5.388 3.064 1.00 0.00 N ATOM 494 CA THR A 34 -2.548 6.740 3.363 1.00 0.00 C ATOM 495 C THR A 34 -2.621 7.631 2.128 1.00 0.00 C ATOM 496 O THR A 34 -2.976 8.806 2.217 1.00 0.00 O ATOM 497 CB THR A 34 -1.104 6.743 3.900 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.195 6.360 2.862 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.964 5.794 5.080 1.00 0.00 C ATOM 0 H THR A 34 -2.284 4.671 3.163 1.00 0.00 H new ATOM 0 HA THR A 34 -3.214 7.133 4.131 1.00 0.00 H new ATOM 0 HB THR A 34 -0.866 7.752 4.236 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.435 5.470 2.529 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.064 5.813 5.442 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.636 6.106 5.879 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.219 4.782 4.765 1.00 0.00 H new ATOM 507 N HIS A 35 -2.283 7.063 0.974 1.00 0.00 N ATOM 508 CA HIS A 35 -2.312 7.806 -0.281 1.00 0.00 C ATOM 509 C HIS A 35 -3.735 8.230 -0.629 1.00 0.00 C ATOM 510 O HIS A 35 -3.964 9.345 -1.098 1.00 0.00 O ATOM 511 CB HIS A 35 -1.729 6.959 -1.413 1.00 0.00 C ATOM 512 CG HIS A 35 -0.250 7.125 -1.584 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.329 8.295 -2.027 1.00 0.00 N ATOM 514 CD2 HIS A 35 0.769 6.260 -1.368 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.641 8.142 -2.078 1.00 0.00 C ATOM 516 NE2 HIS A 35 1.933 6.917 -1.682 1.00 0.00 N ATOM 0 H HIS A 35 -1.986 6.091 0.882 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.705 8.703 -0.158 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.949 5.909 -1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.226 7.223 -2.346 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.682 5.243 -1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.353 8.892 -2.390 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.872 6.522 -1.619 1.00 0.00 H new