USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 144:sc= 1.04 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -1.48 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.97! K(o=-3.4!,f=-6.3) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -159:sc= -1.64! (180deg=-2.06) USER MOD Set 2.2: A 21 THR OG1 : rot 11:sc= 0.499 USER MOD Single : A 13 TYR OH : rot 150:sc= -0.241 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0181 K(o=-0.018,f=-0.78) USER MOD Single : A 27 HIS : no HD1:sc= -0.0439 X(o=-0.044,f=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.835 F(o=-1.6!,f=-0.83) USER MOD Single : A 30 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -3.203 12.476 1.632 1.00 0.00 N ATOM 107 CA LYS A 11 -2.296 11.476 2.184 1.00 0.00 C ATOM 108 C LYS A 11 -1.551 10.745 1.072 1.00 0.00 C ATOM 109 O LYS A 11 -2.035 10.616 -0.053 1.00 0.00 O ATOM 110 CB LYS A 11 -3.071 10.471 3.039 1.00 0.00 C ATOM 111 CG LYS A 11 -3.981 11.122 4.067 1.00 0.00 C ATOM 112 CD LYS A 11 -3.185 11.893 5.107 1.00 0.00 C ATOM 113 CE LYS A 11 -2.722 10.988 6.238 1.00 0.00 C ATOM 114 NZ LYS A 11 -1.388 10.389 5.958 1.00 0.00 N ATOM 0 HA LYS A 11 -1.566 11.990 2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.670 9.836 2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.363 9.821 3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.675 11.796 3.565 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.581 10.357 4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.320 12.357 4.634 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.798 12.699 5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.676 11.560 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.452 10.193 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.261 9.536 6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.326 10.134 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.643 11.078 6.187 1.00 0.00 H new ATOM 128 N PRO A 12 -0.344 10.253 1.391 1.00 0.00 N ATOM 129 CA PRO A 12 0.492 9.524 0.433 1.00 0.00 C ATOM 130 C PRO A 12 -0.082 8.155 0.085 1.00 0.00 C ATOM 131 O PRO A 12 -0.877 8.023 -0.846 1.00 0.00 O ATOM 132 CB PRO A 12 1.826 9.373 1.169 1.00 0.00 C ATOM 133 CG PRO A 12 1.469 9.435 2.614 1.00 0.00 C ATOM 134 CD PRO A 12 0.296 10.370 2.712 1.00 0.00 C ATOM 0 HA PRO A 12 0.571 10.048 -0.519 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.311 8.429 0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.520 10.168 0.898 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.213 8.447 2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.308 9.798 3.208 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.383 10.081 3.514 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.613 11.393 2.916 1.00 0.00 H new ATOM 142 N TYR A 13 0.324 7.140 0.839 1.00 0.00 N ATOM 143 CA TYR A 13 -0.150 5.780 0.608 1.00 0.00 C ATOM 144 C TYR A 13 -1.283 5.428 1.568 1.00 0.00 C ATOM 145 O TYR A 13 -1.635 6.216 2.445 1.00 0.00 O ATOM 146 CB TYR A 13 0.999 4.783 0.771 1.00 0.00 C ATOM 147 CG TYR A 13 2.180 5.069 -0.129 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.010 5.245 -1.497 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.466 5.162 0.388 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.086 5.505 -2.323 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.548 5.423 -0.430 1.00 0.00 C ATOM 152 CZ TYR A 13 4.353 5.594 -1.785 1.00 0.00 C ATOM 153 OH TYR A 13 5.428 5.853 -2.604 1.00 0.00 O ATOM 0 H TYR A 13 0.980 7.233 1.615 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.531 5.723 -0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.333 4.792 1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.630 3.779 0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.019 5.177 -1.922 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.623 5.028 1.448 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.936 5.638 -3.384 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.541 5.493 -0.011 1.00 0.00 H new ATOM 0 HH TYR A 13 6.113 6.341 -2.101 1.00 0.00 H new ATOM 163 N GLU A 14 -1.849 4.238 1.394 1.00 0.00 N ATOM 164 CA GLU A 14 -2.942 3.781 2.243 1.00 0.00 C ATOM 165 C GLU A 14 -3.140 2.273 2.112 1.00 0.00 C ATOM 166 O GLU A 14 -3.388 1.761 1.020 1.00 0.00 O ATOM 167 CB GLU A 14 -4.238 4.510 1.882 1.00 0.00 C ATOM 168 CG GLU A 14 -4.208 5.996 2.196 1.00 0.00 C ATOM 169 CD GLU A 14 -5.589 6.621 2.190 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.256 6.577 1.135 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.003 7.154 3.241 1.00 0.00 O ATOM 0 H GLU A 14 -1.569 3.573 0.673 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.683 4.007 3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.436 4.376 0.819 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.066 4.050 2.421 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.749 6.148 3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.580 6.505 1.465 1.00 0.00 H new ATOM 178 N CYS A 15 -3.027 1.568 3.232 1.00 0.00 N ATOM 179 CA CYS A 15 -3.192 0.119 3.244 1.00 0.00 C ATOM 180 C CYS A 15 -4.557 -0.277 2.688 1.00 0.00 C ATOM 181 O CYS A 15 -5.321 0.569 2.225 1.00 0.00 O ATOM 182 CB CYS A 15 -3.031 -0.422 4.666 1.00 0.00 C ATOM 183 SG CYS A 15 -2.327 -2.100 4.748 1.00 0.00 S ATOM 0 H CYS A 15 -2.822 1.976 4.144 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.420 -0.315 2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.392 0.257 5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.005 -0.424 5.155 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.546 -2.193 5.783 1.00 0.00 H new ATOM 188 N LYS A 16 -4.857 -1.571 2.739 1.00 0.00 N ATOM 189 CA LYS A 16 -6.129 -2.082 2.243 1.00 0.00 C ATOM 190 C LYS A 16 -7.052 -2.457 3.398 1.00 0.00 C ATOM 191 O LYS A 16 -8.275 -2.418 3.265 1.00 0.00 O ATOM 192 CB LYS A 16 -5.898 -3.299 1.345 1.00 0.00 C ATOM 193 CG LYS A 16 -7.117 -3.692 0.528 1.00 0.00 C ATOM 194 CD LYS A 16 -7.350 -2.729 -0.625 1.00 0.00 C ATOM 195 CE LYS A 16 -8.717 -2.939 -1.258 1.00 0.00 C ATOM 196 NZ LYS A 16 -9.216 -1.702 -1.922 1.00 0.00 N ATOM 0 H LYS A 16 -4.236 -2.285 3.119 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.606 -1.294 1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.070 -3.089 0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.597 -4.145 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.985 -4.702 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.997 -3.710 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.268 -1.703 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.574 -2.867 -1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.659 -3.746 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.427 -3.253 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.150 -1.886 -2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.296 -0.939 -1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.551 -1.417 -2.669 1.00 0.00 H new ATOM 210 N GLU A 17 -6.458 -2.820 4.531 1.00 0.00 N ATOM 211 CA GLU A 17 -7.228 -3.202 5.709 1.00 0.00 C ATOM 212 C GLU A 17 -7.227 -2.082 6.746 1.00 0.00 C ATOM 213 O GLU A 17 -8.228 -1.388 6.928 1.00 0.00 O ATOM 214 CB GLU A 17 -6.660 -4.482 6.324 1.00 0.00 C ATOM 215 CG GLU A 17 -7.223 -4.798 7.699 1.00 0.00 C ATOM 216 CD GLU A 17 -6.821 -6.175 8.192 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.231 -7.173 7.564 1.00 0.00 O ATOM 218 OE2 GLU A 17 -6.096 -6.254 9.206 1.00 0.00 O ATOM 0 H GLU A 17 -5.447 -2.857 4.658 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.256 -3.383 5.396 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.865 -5.318 5.656 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.576 -4.390 6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.879 -4.047 8.410 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.310 -4.731 7.666 1.00 0.00 H new ATOM 225 N CYS A 18 -6.097 -1.912 7.423 1.00 0.00 N ATOM 226 CA CYS A 18 -5.964 -0.879 8.443 1.00 0.00 C ATOM 227 C CYS A 18 -5.988 0.511 7.815 1.00 0.00 C ATOM 228 O CYS A 18 -6.154 1.515 8.509 1.00 0.00 O ATOM 229 CB CYS A 18 -4.666 -1.073 9.230 1.00 0.00 C ATOM 230 SG CYS A 18 -3.155 -0.767 8.259 1.00 0.00 S ATOM 0 H CYS A 18 -5.259 -2.477 7.284 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.810 -0.966 9.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.673 -0.405 10.092 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.637 -2.092 9.616 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.211 -1.438 7.147 1.00 0.00 H new ATOM 235 N ARG A 19 -5.821 0.562 6.497 1.00 0.00 N ATOM 236 CA ARG A 19 -5.822 1.829 5.775 1.00 0.00 C ATOM 237 C ARG A 19 -4.775 2.781 6.345 1.00 0.00 C ATOM 238 O ARG A 19 -5.045 3.963 6.560 1.00 0.00 O ATOM 239 CB ARG A 19 -7.206 2.477 5.842 1.00 0.00 C ATOM 240 CG ARG A 19 -8.324 1.578 5.340 1.00 0.00 C ATOM 241 CD ARG A 19 -8.294 1.442 3.826 1.00 0.00 C ATOM 242 NE ARG A 19 -9.469 0.741 3.315 1.00 0.00 N ATOM 243 CZ ARG A 19 -9.657 0.461 2.031 1.00 0.00 C ATOM 244 NH1 ARG A 19 -8.752 0.820 1.131 1.00 0.00 N ATOM 245 NH2 ARG A 19 -10.752 -0.181 1.643 1.00 0.00 N ATOM 0 H ARG A 19 -5.683 -0.259 5.908 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.573 1.625 4.734 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.415 2.761 6.873 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.197 3.395 5.254 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.232 0.592 5.797 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.286 1.985 5.651 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.238 2.432 3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.394 0.905 3.528 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.185 0.451 3.981 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.908 1.313 1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.899 0.603 0.145 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.451 -0.460 2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.895 -0.395 0.656 1.00 0.00 H new ATOM 259 N LYS A 20 -3.578 2.258 6.590 1.00 0.00 N ATOM 260 CA LYS A 20 -2.489 3.060 7.135 1.00 0.00 C ATOM 261 C LYS A 20 -1.731 3.775 6.022 1.00 0.00 C ATOM 262 O LYS A 20 -1.485 3.206 4.958 1.00 0.00 O ATOM 263 CB LYS A 20 -1.529 2.177 7.935 1.00 0.00 C ATOM 264 CG LYS A 20 -0.496 2.961 8.726 1.00 0.00 C ATOM 265 CD LYS A 20 -0.984 3.265 10.132 1.00 0.00 C ATOM 266 CE LYS A 20 -0.410 4.574 10.651 1.00 0.00 C ATOM 267 NZ LYS A 20 1.022 4.438 11.035 1.00 0.00 N ATOM 0 H LYS A 20 -3.338 1.282 6.420 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.920 3.811 7.798 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.106 1.557 8.621 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.015 1.502 7.251 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.433 2.393 8.777 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.271 3.893 8.208 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.073 3.317 10.137 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.700 2.452 10.800 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.509 5.343 9.885 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.987 4.907 11.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.376 5.352 11.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.114 3.722 11.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.577 4.145 10.206 1.00 0.00 H new ATOM 281 N THR A 21 -1.361 5.027 6.274 1.00 0.00 N ATOM 282 CA THR A 21 -0.630 5.820 5.293 1.00 0.00 C ATOM 283 C THR A 21 0.872 5.764 5.549 1.00 0.00 C ATOM 284 O THR A 21 1.314 5.322 6.610 1.00 0.00 O ATOM 285 CB THR A 21 -1.087 7.291 5.308 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.753 7.896 6.562 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.586 7.395 5.072 1.00 0.00 C ATOM 0 H THR A 21 -1.556 5.514 7.149 1.00 0.00 H new ATOM 0 HA THR A 21 -0.845 5.390 4.315 1.00 0.00 H new ATOM 0 HB THR A 21 -0.572 7.816 4.504 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.163 7.298 7.067 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.885 8.443 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.833 6.961 4.103 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.116 6.855 5.857 1.00 0.00 H new ATOM 295 N PHE A 22 1.651 6.215 4.572 1.00 0.00 N ATOM 296 CA PHE A 22 3.105 6.216 4.692 1.00 0.00 C ATOM 297 C PHE A 22 3.732 7.190 3.700 1.00 0.00 C ATOM 298 O PHE A 22 3.504 7.096 2.493 1.00 0.00 O ATOM 299 CB PHE A 22 3.657 4.808 4.461 1.00 0.00 C ATOM 300 CG PHE A 22 3.023 3.764 5.335 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.775 3.247 5.025 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.675 3.299 6.466 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.189 2.286 5.827 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.094 2.338 7.271 1.00 0.00 C ATOM 305 CZ PHE A 22 1.849 1.831 6.952 1.00 0.00 C ATOM 0 H PHE A 22 1.300 6.585 3.688 1.00 0.00 H new ATOM 0 HA PHE A 22 3.362 6.538 5.701 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.508 4.535 3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.732 4.815 4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.254 3.599 4.147 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.648 3.692 6.721 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.216 1.891 5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.613 1.983 8.149 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.393 1.081 7.581 1.00 0.00 H new ATOM 315 N ILE A 23 4.521 8.126 4.217 1.00 0.00 N ATOM 316 CA ILE A 23 5.181 9.117 3.377 1.00 0.00 C ATOM 317 C ILE A 23 6.164 8.456 2.415 1.00 0.00 C ATOM 318 O ILE A 23 6.260 8.842 1.251 1.00 0.00 O ATOM 319 CB ILE A 23 5.933 10.161 4.223 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.971 10.851 5.194 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.610 11.184 3.324 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.661 11.470 6.389 1.00 0.00 C ATOM 0 H ILE A 23 4.718 8.219 5.213 1.00 0.00 H new ATOM 0 HA ILE A 23 4.399 9.618 2.807 1.00 0.00 H new ATOM 0 HB ILE A 23 6.702 9.651 4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.422 11.626 4.660 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.237 10.125 5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.137 11.915 3.937 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.321 10.679 2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.858 11.692 2.720 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.919 11.941 7.034 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.187 10.695 6.947 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.375 12.220 6.049 1.00 0.00 H new ATOM 334 N GLN A 24 6.888 7.459 2.912 1.00 0.00 N ATOM 335 CA GLN A 24 7.863 6.744 2.096 1.00 0.00 C ATOM 336 C GLN A 24 7.309 5.397 1.642 1.00 0.00 C ATOM 337 O GLN A 24 6.484 4.792 2.328 1.00 0.00 O ATOM 338 CB GLN A 24 9.161 6.538 2.877 1.00 0.00 C ATOM 339 CG GLN A 24 10.096 7.735 2.830 1.00 0.00 C ATOM 340 CD GLN A 24 11.180 7.672 3.889 1.00 0.00 C ATOM 341 OE1 GLN A 24 10.934 7.252 5.020 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.387 8.089 3.526 1.00 0.00 N ATOM 0 H GLN A 24 6.819 7.128 3.874 1.00 0.00 H new ATOM 0 HA GLN A 24 8.072 7.347 1.212 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.919 6.318 3.917 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.680 5.666 2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.559 7.791 1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.517 8.649 2.962 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.545 8.429 2.577 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.156 8.069 4.196 1.00 0.00 H new ATOM 351 N ILE A 25 7.767 4.934 0.484 1.00 0.00 N ATOM 352 CA ILE A 25 7.318 3.659 -0.060 1.00 0.00 C ATOM 353 C ILE A 25 7.920 2.489 0.711 1.00 0.00 C ATOM 354 O ILE A 25 7.253 1.486 0.959 1.00 0.00 O ATOM 355 CB ILE A 25 7.685 3.521 -1.549 1.00 0.00 C ATOM 356 CG1 ILE A 25 7.122 2.217 -2.117 1.00 0.00 C ATOM 357 CG2 ILE A 25 9.195 3.574 -1.729 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.704 2.344 -2.629 1.00 0.00 C ATOM 0 H ILE A 25 8.449 5.423 -0.096 1.00 0.00 H new ATOM 0 HA ILE A 25 6.233 3.638 0.042 1.00 0.00 H new ATOM 0 HB ILE A 25 7.243 4.354 -2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.764 1.877 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.153 1.450 -1.343 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.439 3.475 -2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.573 4.526 -1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.657 2.758 -1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.370 1.382 -3.017 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.049 2.654 -1.814 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.670 3.088 -3.425 1.00 0.00 H new ATOM 370 N GLY A 26 9.187 2.627 1.091 1.00 0.00 N ATOM 371 CA GLY A 26 9.858 1.576 1.832 1.00 0.00 C ATOM 372 C GLY A 26 9.104 1.177 3.085 1.00 0.00 C ATOM 373 O GLY A 26 8.849 -0.005 3.315 1.00 0.00 O ATOM 0 H GLY A 26 9.760 3.448 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.978 0.703 1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.859 1.910 2.105 1.00 0.00 H new ATOM 377 N HIS A 27 8.747 2.166 3.898 1.00 0.00 N ATOM 378 CA HIS A 27 8.017 1.912 5.136 1.00 0.00 C ATOM 379 C HIS A 27 6.816 1.007 4.882 1.00 0.00 C ATOM 380 O HIS A 27 6.596 0.033 5.604 1.00 0.00 O ATOM 381 CB HIS A 27 7.556 3.229 5.760 1.00 0.00 C ATOM 382 CG HIS A 27 7.457 3.182 7.253 1.00 0.00 C ATOM 383 ND1 HIS A 27 7.509 4.309 8.047 1.00 0.00 N ATOM 384 CD2 HIS A 27 7.306 2.135 8.098 1.00 0.00 C ATOM 385 CE1 HIS A 27 7.397 3.957 9.315 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.272 2.643 9.374 1.00 0.00 N ATOM 0 H HIS A 27 8.951 3.150 3.723 1.00 0.00 H new ATOM 0 HA HIS A 27 8.690 1.407 5.829 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.250 4.019 5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.583 3.496 5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.227 1.094 7.821 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.406 4.629 10.160 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.167 2.095 10.228 1.00 0.00 H new ATOM 394 N LEU A 28 6.041 1.334 3.854 1.00 0.00 N ATOM 395 CA LEU A 28 4.861 0.551 3.506 1.00 0.00 C ATOM 396 C LEU A 28 5.255 -0.834 3.002 1.00 0.00 C ATOM 397 O LEU A 28 4.712 -1.845 3.445 1.00 0.00 O ATOM 398 CB LEU A 28 4.038 1.278 2.441 1.00 0.00 C ATOM 399 CG LEU A 28 2.851 0.505 1.866 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.843 0.183 2.959 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.191 1.296 0.746 1.00 0.00 C ATOM 0 H LEU A 28 6.209 2.136 3.247 1.00 0.00 H new ATOM 0 HA LEU A 28 4.257 0.432 4.405 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.666 2.208 2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.702 1.549 1.620 1.00 0.00 H new ATOM 0 HG LEU A 28 3.220 -0.434 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.005 -0.367 2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.321 -0.424 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.479 1.110 3.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.348 0.730 0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.836 2.251 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.915 1.475 -0.049 1.00 0.00 H new ATOM 413 N ASN A 29 6.206 -0.871 2.073 1.00 0.00 N ATOM 414 CA ASN A 29 6.675 -2.132 1.510 1.00 0.00 C ATOM 415 C ASN A 29 6.913 -3.164 2.609 1.00 0.00 C ATOM 416 O ASN A 29 6.827 -4.368 2.371 1.00 0.00 O ATOM 417 CB ASN A 29 7.963 -1.912 0.714 1.00 0.00 C ATOM 418 CG ASN A 29 7.694 -1.586 -0.742 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.323 -0.527 -1.237 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.930 -2.279 -1.414 1.00 0.00 N flip ATOM 0 H ASN A 29 6.666 -0.043 1.695 1.00 0.00 H new ATOM 0 HA ASN A 29 5.903 -2.511 0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.532 -1.100 1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.582 -2.807 0.775 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.468 -3.084 -0.992 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.759 -2.048 -2.393 1.00 0.00 H new ATOM 427 N GLN A 30 7.211 -2.682 3.811 1.00 0.00 N ATOM 428 CA GLN A 30 7.462 -3.562 4.946 1.00 0.00 C ATOM 429 C GLN A 30 6.181 -3.807 5.738 1.00 0.00 C ATOM 430 O GLN A 30 5.957 -4.903 6.252 1.00 0.00 O ATOM 431 CB GLN A 30 8.532 -2.961 5.858 1.00 0.00 C ATOM 432 CG GLN A 30 9.951 -3.328 5.455 1.00 0.00 C ATOM 433 CD GLN A 30 10.250 -4.802 5.647 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.834 -5.408 6.635 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.974 -5.387 4.700 1.00 0.00 N ATOM 0 H GLN A 30 7.285 -1.687 4.024 1.00 0.00 H new ATOM 0 HA GLN A 30 7.818 -4.517 4.561 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.432 -1.876 5.856 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.356 -3.295 6.880 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.108 -3.063 4.409 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.655 -2.739 6.042 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.298 -4.846 3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.206 -6.377 4.774 1.00 0.00 H new ATOM 444 N HIS A 31 5.344 -2.779 5.832 1.00 0.00 N ATOM 445 CA HIS A 31 4.085 -2.883 6.561 1.00 0.00 C ATOM 446 C HIS A 31 3.115 -3.816 5.841 1.00 0.00 C ATOM 447 O HIS A 31 2.209 -4.380 6.454 1.00 0.00 O ATOM 448 CB HIS A 31 3.452 -1.502 6.729 1.00 0.00 C ATOM 449 CG HIS A 31 2.011 -1.548 7.135 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.556 -1.078 8.349 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.921 -2.010 6.480 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.249 -1.251 8.424 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.161 -1.815 7.302 1.00 0.00 N ATOM 0 H HIS A 31 5.515 -1.865 5.413 1.00 0.00 H new ATOM 0 HA HIS A 31 4.298 -3.299 7.546 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.014 -0.943 7.477 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.539 -0.955 5.790 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.138 -0.662 9.076 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.905 -2.450 5.494 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.378 -0.978 9.260 1.00 0.00 H new