USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 151:sc= 0.187 USER MOD Set 1.2: A 18 CYS SG : rot -118:sc= -1.82 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.2 K(o=-1.4,f=-3.9) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 171:sc= -0.68 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.721 X(o=-0.72,f=-0.56) USER MOD Single : A 29 ASN :FLIP amide:sc= -2.09! C(o=-4.3!,f=-2.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.637 12.648 0.848 1.00 0.00 N ATOM 107 CA LYS A 11 -1.989 11.581 1.602 1.00 0.00 C ATOM 108 C LYS A 11 -1.006 10.814 0.724 1.00 0.00 C ATOM 109 O LYS A 11 -1.156 10.736 -0.496 1.00 0.00 O ATOM 110 CB LYS A 11 -3.038 10.622 2.170 1.00 0.00 C ATOM 111 CG LYS A 11 -3.806 9.860 1.104 1.00 0.00 C ATOM 112 CD LYS A 11 -5.047 10.618 0.663 1.00 0.00 C ATOM 113 CE LYS A 11 -6.183 10.458 1.662 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.516 10.531 1.003 1.00 0.00 N ATOM 0 HA LYS A 11 -1.436 12.035 2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.546 9.909 2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.743 11.187 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.160 9.685 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.094 8.882 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.807 11.675 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.367 10.257 -0.314 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.083 9.501 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.111 11.236 2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.263 10.418 1.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.622 11.454 0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.596 9.773 0.296 1.00 0.00 H new ATOM 128 N PRO A 12 0.024 10.232 1.356 1.00 0.00 N ATOM 129 CA PRO A 12 1.051 9.459 0.651 1.00 0.00 C ATOM 130 C PRO A 12 0.512 8.140 0.107 1.00 0.00 C ATOM 131 O PRO A 12 0.015 8.078 -1.017 1.00 0.00 O ATOM 132 CB PRO A 12 2.105 9.202 1.731 1.00 0.00 C ATOM 133 CG PRO A 12 1.354 9.268 3.016 1.00 0.00 C ATOM 134 CD PRO A 12 0.265 10.283 2.808 1.00 0.00 C ATOM 0 HA PRO A 12 1.435 9.990 -0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.578 8.229 1.599 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.898 9.950 1.697 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.936 8.295 3.274 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.009 9.561 3.836 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.632 10.031 3.373 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.576 11.277 3.129 1.00 0.00 H new ATOM 142 N TYR A 13 0.614 7.088 0.912 1.00 0.00 N ATOM 143 CA TYR A 13 0.138 5.770 0.511 1.00 0.00 C ATOM 144 C TYR A 13 -0.918 5.252 1.482 1.00 0.00 C ATOM 145 O TYR A 13 -0.672 5.144 2.683 1.00 0.00 O ATOM 146 CB TYR A 13 1.306 4.784 0.437 1.00 0.00 C ATOM 147 CG TYR A 13 2.416 5.228 -0.489 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.322 5.032 -1.861 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.558 5.843 0.008 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.333 5.435 -2.712 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.574 6.250 -0.835 1.00 0.00 C ATOM 152 CZ TYR A 13 4.457 6.044 -2.194 1.00 0.00 C ATOM 153 OH TYR A 13 5.467 6.448 -3.036 1.00 0.00 O ATOM 0 H TYR A 13 1.022 7.123 1.846 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.316 5.861 -0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.714 4.642 1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.932 3.816 0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.443 4.556 -2.270 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.653 6.006 1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.244 5.274 -3.776 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.455 6.727 -0.432 1.00 0.00 H new ATOM 0 HH TYR A 13 6.116 6.984 -2.535 1.00 0.00 H new ATOM 163 N GLU A 14 -2.095 4.934 0.952 1.00 0.00 N ATOM 164 CA GLU A 14 -3.190 4.428 1.772 1.00 0.00 C ATOM 165 C GLU A 14 -3.308 2.912 1.645 1.00 0.00 C ATOM 166 O GLU A 14 -3.582 2.387 0.566 1.00 0.00 O ATOM 167 CB GLU A 14 -4.508 5.090 1.366 1.00 0.00 C ATOM 168 CG GLU A 14 -5.730 4.455 2.008 1.00 0.00 C ATOM 169 CD GLU A 14 -7.031 5.021 1.472 1.00 0.00 C ATOM 170 OE1 GLU A 14 -7.227 4.989 0.239 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.853 5.494 2.284 1.00 0.00 O ATOM 0 H GLU A 14 -2.315 5.018 -0.041 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.975 4.672 2.812 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.473 6.145 1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.611 5.041 0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.708 3.379 1.836 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.689 4.607 3.087 1.00 0.00 H new ATOM 178 N CYS A 15 -3.100 2.214 2.756 1.00 0.00 N ATOM 179 CA CYS A 15 -3.182 0.758 2.772 1.00 0.00 C ATOM 180 C CYS A 15 -4.561 0.286 2.318 1.00 0.00 C ATOM 181 O CYS A 15 -5.443 1.095 2.031 1.00 0.00 O ATOM 182 CB CYS A 15 -2.885 0.225 4.175 1.00 0.00 C ATOM 183 SG CYS A 15 -2.124 -1.431 4.195 1.00 0.00 S ATOM 0 H CYS A 15 -2.873 2.633 3.658 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.437 0.369 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.222 0.924 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.814 0.193 4.744 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.365 -1.547 5.244 1.00 0.00 H new ATOM 188 N LYS A 16 -4.738 -1.029 2.255 1.00 0.00 N ATOM 189 CA LYS A 16 -6.008 -1.611 1.839 1.00 0.00 C ATOM 190 C LYS A 16 -6.701 -2.302 3.009 1.00 0.00 C ATOM 191 O LYS A 16 -7.922 -2.456 3.016 1.00 0.00 O ATOM 192 CB LYS A 16 -5.786 -2.611 0.702 1.00 0.00 C ATOM 193 CG LYS A 16 -5.340 -1.965 -0.598 1.00 0.00 C ATOM 194 CD LYS A 16 -5.470 -2.923 -1.771 1.00 0.00 C ATOM 195 CE LYS A 16 -4.445 -4.044 -1.690 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.887 -5.253 -2.438 1.00 0.00 N ATOM 0 H LYS A 16 -4.017 -1.712 2.487 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.650 -0.804 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.037 -3.340 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.711 -3.160 0.526 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.939 -1.074 -0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.304 -1.639 -0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.474 -3.347 -1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.340 -2.376 -2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.493 -3.696 -2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.274 -4.305 -0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.162 -5.994 -2.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.782 -5.600 -2.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.026 -5.010 -3.440 1.00 0.00 H new ATOM 210 N GLU A 17 -5.913 -2.714 3.997 1.00 0.00 N ATOM 211 CA GLU A 17 -6.452 -3.387 5.173 1.00 0.00 C ATOM 212 C GLU A 17 -6.556 -2.424 6.352 1.00 0.00 C ATOM 213 O GLU A 17 -7.653 -2.049 6.767 1.00 0.00 O ATOM 214 CB GLU A 17 -5.574 -4.581 5.552 1.00 0.00 C ATOM 215 CG GLU A 17 -5.918 -5.186 6.903 1.00 0.00 C ATOM 216 CD GLU A 17 -5.373 -6.591 7.069 1.00 0.00 C ATOM 217 OE1 GLU A 17 -5.360 -7.343 6.072 1.00 0.00 O ATOM 218 OE2 GLU A 17 -4.960 -6.938 8.195 1.00 0.00 O ATOM 0 H GLU A 17 -4.900 -2.594 4.007 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.453 -3.744 4.928 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.669 -5.349 4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.531 -4.266 5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.520 -4.550 7.694 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.001 -5.204 7.024 1.00 0.00 H new ATOM 225 N CYS A 18 -5.407 -2.027 6.887 1.00 0.00 N ATOM 226 CA CYS A 18 -5.366 -1.109 8.019 1.00 0.00 C ATOM 227 C CYS A 18 -5.527 0.336 7.553 1.00 0.00 C ATOM 228 O CYS A 18 -5.505 1.265 8.360 1.00 0.00 O ATOM 229 CB CYS A 18 -4.050 -1.266 8.784 1.00 0.00 C ATOM 230 SG CYS A 18 -2.628 -0.449 7.992 1.00 0.00 S ATOM 0 H CYS A 18 -4.491 -2.327 6.555 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.195 -1.354 8.683 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.175 -0.861 9.788 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.830 -2.328 8.894 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.736 -1.340 7.676 1.00 0.00 H new ATOM 235 N ARG A 19 -5.689 0.516 6.247 1.00 0.00 N ATOM 236 CA ARG A 19 -5.852 1.846 5.673 1.00 0.00 C ATOM 237 C ARG A 19 -4.978 2.863 6.401 1.00 0.00 C ATOM 238 O ARG A 19 -5.445 3.935 6.788 1.00 0.00 O ATOM 239 CB ARG A 19 -7.319 2.277 5.740 1.00 0.00 C ATOM 240 CG ARG A 19 -8.210 1.562 4.737 1.00 0.00 C ATOM 241 CD ARG A 19 -8.785 0.279 5.318 1.00 0.00 C ATOM 242 NE ARG A 19 -9.991 -0.147 4.615 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.871 -1.006 5.119 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.680 -1.526 6.323 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.945 -1.345 4.417 1.00 0.00 N ATOM 0 H ARG A 19 -5.711 -0.243 5.566 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.540 1.805 4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.697 2.093 6.745 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.382 3.351 5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.023 2.222 4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.637 1.331 3.839 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.036 -0.511 5.264 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.014 0.430 6.373 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.168 0.235 3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.856 -1.267 6.865 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.357 -2.185 6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.095 -0.946 3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.620 -2.004 4.804 1.00 0.00 H new ATOM 259 N LYS A 20 -3.708 2.520 6.586 1.00 0.00 N ATOM 260 CA LYS A 20 -2.768 3.402 7.267 1.00 0.00 C ATOM 261 C LYS A 20 -1.898 4.150 6.261 1.00 0.00 C ATOM 262 O LYS A 20 -1.651 3.666 5.156 1.00 0.00 O ATOM 263 CB LYS A 20 -1.884 2.598 8.223 1.00 0.00 C ATOM 264 CG LYS A 20 -0.896 3.451 9.000 1.00 0.00 C ATOM 265 CD LYS A 20 0.126 2.595 9.729 1.00 0.00 C ATOM 266 CE LYS A 20 1.189 3.450 10.403 1.00 0.00 C ATOM 267 NZ LYS A 20 2.498 2.744 10.485 1.00 0.00 N ATOM 0 H LYS A 20 -3.306 1.636 6.273 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.341 4.132 7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.519 2.061 8.927 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.335 1.849 7.653 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.384 4.129 8.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.434 4.069 9.719 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.378 1.982 10.477 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.600 1.912 9.024 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.312 4.380 9.849 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.857 3.718 11.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.196 3.359 10.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.386 1.869 11.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.827 2.511 9.526 1.00 0.00 H new ATOM 281 N THR A 21 -1.434 5.333 6.652 1.00 0.00 N ATOM 282 CA THR A 21 -0.592 6.148 5.786 1.00 0.00 C ATOM 283 C THR A 21 0.885 5.947 6.107 1.00 0.00 C ATOM 284 O THR A 21 1.249 5.670 7.250 1.00 0.00 O ATOM 285 CB THR A 21 -0.935 7.644 5.914 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.628 8.105 7.235 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.406 7.890 5.614 1.00 0.00 C ATOM 0 H THR A 21 -1.628 5.748 7.564 1.00 0.00 H new ATOM 0 HA THR A 21 -0.786 5.825 4.763 1.00 0.00 H new ATOM 0 HB THR A 21 -0.336 8.195 5.189 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.847 9.057 7.308 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.624 8.954 5.711 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.629 7.565 4.598 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.020 7.328 6.318 1.00 0.00 H new ATOM 295 N PHE A 22 1.731 6.088 5.093 1.00 0.00 N ATOM 296 CA PHE A 22 3.169 5.922 5.268 1.00 0.00 C ATOM 297 C PHE A 22 3.936 7.027 4.548 1.00 0.00 C ATOM 298 O PHE A 22 3.760 7.238 3.348 1.00 0.00 O ATOM 299 CB PHE A 22 3.613 4.554 4.746 1.00 0.00 C ATOM 300 CG PHE A 22 2.986 3.401 5.476 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.615 3.204 5.439 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.767 2.515 6.201 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.034 2.144 6.110 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.192 1.453 6.873 1.00 0.00 C ATOM 305 CZ PHE A 22 1.824 1.268 6.829 1.00 0.00 C ATOM 0 H PHE A 22 1.446 6.317 4.141 1.00 0.00 H new ATOM 0 HA PHE A 22 3.390 5.986 6.333 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.366 4.481 3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.697 4.478 4.826 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.993 3.887 4.879 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.837 2.656 6.241 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.036 2.001 6.072 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.812 0.768 7.432 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.373 0.440 7.356 1.00 0.00 H new ATOM 315 N ILE A 23 4.787 7.729 5.290 1.00 0.00 N ATOM 316 CA ILE A 23 5.581 8.811 4.722 1.00 0.00 C ATOM 317 C ILE A 23 6.287 8.365 3.447 1.00 0.00 C ATOM 318 O ILE A 23 6.201 9.029 2.414 1.00 0.00 O ATOM 319 CB ILE A 23 6.632 9.324 5.725 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.953 9.790 7.015 1.00 0.00 C ATOM 321 CG2 ILE A 23 7.445 10.453 5.110 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.889 9.852 8.202 1.00 0.00 C ATOM 0 H ILE A 23 4.944 7.568 6.285 1.00 0.00 H new ATOM 0 HA ILE A 23 4.889 9.620 4.487 1.00 0.00 H new ATOM 0 HB ILE A 23 7.310 8.506 5.968 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.520 10.777 6.852 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.129 9.115 7.247 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.183 10.805 5.831 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.954 10.090 4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.781 11.274 4.841 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.340 10.190 9.081 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.303 8.862 8.391 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.699 10.549 7.990 1.00 0.00 H new ATOM 334 N GLN A 24 6.983 7.236 3.526 1.00 0.00 N ATOM 335 CA GLN A 24 7.704 6.700 2.377 1.00 0.00 C ATOM 336 C GLN A 24 6.979 5.491 1.796 1.00 0.00 C ATOM 337 O GLN A 24 6.118 4.899 2.448 1.00 0.00 O ATOM 338 CB GLN A 24 9.128 6.312 2.777 1.00 0.00 C ATOM 339 CG GLN A 24 9.951 7.477 3.304 1.00 0.00 C ATOM 340 CD GLN A 24 11.443 7.220 3.226 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.979 6.381 3.950 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.123 7.944 2.344 1.00 0.00 N ATOM 0 H GLN A 24 7.063 6.674 4.374 1.00 0.00 H new ATOM 0 HA GLN A 24 7.748 7.476 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.083 5.535 3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.635 5.881 1.913 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.710 8.374 2.734 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.674 7.674 4.340 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.638 8.629 1.764 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.130 7.815 2.247 1.00 0.00 H new ATOM 351 N ILE A 25 7.333 5.130 0.567 1.00 0.00 N ATOM 352 CA ILE A 25 6.716 3.990 -0.101 1.00 0.00 C ATOM 353 C ILE A 25 7.258 2.674 0.445 1.00 0.00 C ATOM 354 O ILE A 25 6.520 1.701 0.596 1.00 0.00 O ATOM 355 CB ILE A 25 6.948 4.037 -1.623 1.00 0.00 C ATOM 356 CG1 ILE A 25 5.844 3.269 -2.353 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.315 3.465 -1.968 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.136 1.793 -2.508 1.00 0.00 C ATOM 0 H ILE A 25 8.043 5.610 0.014 1.00 0.00 H new ATOM 0 HA ILE A 25 5.646 4.049 0.097 1.00 0.00 H new ATOM 0 HB ILE A 25 6.918 5.077 -1.948 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.907 3.391 -1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.699 3.708 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.464 3.505 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.090 4.050 -1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.372 2.430 -1.632 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.311 1.312 -3.034 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.056 1.662 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.252 1.340 -1.524 1.00 0.00 H new ATOM 370 N GLY A 26 8.554 2.651 0.741 1.00 0.00 N ATOM 371 CA GLY A 26 9.173 1.449 1.269 1.00 0.00 C ATOM 372 C GLY A 26 8.556 1.006 2.580 1.00 0.00 C ATOM 373 O GLY A 26 8.397 -0.189 2.828 1.00 0.00 O ATOM 0 H GLY A 26 9.186 3.443 0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.081 0.646 0.538 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.239 1.627 1.414 1.00 0.00 H new ATOM 377 N HIS A 27 8.207 1.973 3.424 1.00 0.00 N ATOM 378 CA HIS A 27 7.605 1.676 4.719 1.00 0.00 C ATOM 379 C HIS A 27 6.326 0.861 4.549 1.00 0.00 C ATOM 380 O HIS A 27 6.073 -0.080 5.302 1.00 0.00 O ATOM 381 CB HIS A 27 7.301 2.971 5.473 1.00 0.00 C ATOM 382 CG HIS A 27 7.170 2.786 6.953 1.00 0.00 C ATOM 383 ND1 HIS A 27 7.232 3.831 7.851 1.00 0.00 N ATOM 384 CD2 HIS A 27 6.977 1.669 7.692 1.00 0.00 C ATOM 385 CE1 HIS A 27 7.085 3.364 9.078 1.00 0.00 C ATOM 386 NE2 HIS A 27 6.928 2.055 9.009 1.00 0.00 N ATOM 0 H HIS A 27 8.331 2.968 3.234 1.00 0.00 H new ATOM 0 HA HIS A 27 8.317 1.087 5.296 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.094 3.692 5.274 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.376 3.399 5.085 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.880 0.661 7.316 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.092 3.953 9.983 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.792 1.432 9.805 1.00 0.00 H new ATOM 394 N LEU A 28 5.523 1.229 3.557 1.00 0.00 N ATOM 395 CA LEU A 28 4.270 0.533 3.288 1.00 0.00 C ATOM 396 C LEU A 28 4.531 -0.859 2.722 1.00 0.00 C ATOM 397 O LEU A 28 3.762 -1.790 2.959 1.00 0.00 O ATOM 398 CB LEU A 28 3.414 1.341 2.311 1.00 0.00 C ATOM 399 CG LEU A 28 2.086 0.705 1.898 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.245 0.380 3.122 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.325 1.625 0.954 1.00 0.00 C ATOM 0 H LEU A 28 5.717 2.006 2.925 1.00 0.00 H new ATOM 0 HA LEU A 28 3.733 0.427 4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.205 2.312 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.001 1.525 1.411 1.00 0.00 H new ATOM 0 HG LEU A 28 2.299 -0.226 1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.304 -0.072 2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.787 -0.317 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.040 1.296 3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.383 1.156 0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.123 2.573 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.923 1.806 0.061 1.00 0.00 H new ATOM 413 N ASN A 29 5.621 -0.994 1.975 1.00 0.00 N ATOM 414 CA ASN A 29 5.985 -2.273 1.376 1.00 0.00 C ATOM 415 C ASN A 29 6.362 -3.289 2.451 1.00 0.00 C ATOM 416 O ASN A 29 5.861 -4.413 2.457 1.00 0.00 O ATOM 417 CB ASN A 29 7.149 -2.090 0.400 1.00 0.00 C ATOM 418 CG ASN A 29 6.680 -1.788 -1.010 1.00 0.00 C ATOM 419 OD1 ASN A 29 5.929 -0.704 -1.163 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.989 -2.521 -1.949 1.00 0.00 N flip ATOM 0 H ASN A 29 6.268 -0.233 1.770 1.00 0.00 H new ATOM 0 HA ASN A 29 5.120 -2.651 0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.788 -1.279 0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.758 -2.994 0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.569 -3.344 -1.784 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.666 -2.305 -2.892 1.00 0.00 H new ATOM 427 N GLN A 30 7.245 -2.883 3.357 1.00 0.00 N ATOM 428 CA GLN A 30 7.689 -3.758 4.436 1.00 0.00 C ATOM 429 C GLN A 30 6.556 -4.024 5.421 1.00 0.00 C ATOM 430 O GLN A 30 6.598 -4.987 6.187 1.00 0.00 O ATOM 431 CB GLN A 30 8.881 -3.138 5.166 1.00 0.00 C ATOM 432 CG GLN A 30 9.544 -4.080 6.158 1.00 0.00 C ATOM 433 CD GLN A 30 10.870 -3.552 6.669 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.921 -3.804 6.078 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.828 -2.813 7.771 1.00 0.00 N ATOM 0 H GLN A 30 7.667 -1.954 3.366 1.00 0.00 H new ATOM 0 HA GLN A 30 7.995 -4.708 3.998 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.620 -2.818 4.431 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.548 -2.244 5.693 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.873 -4.244 7.001 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.702 -5.049 5.684 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.935 -2.629 8.228 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.689 -2.429 8.161 1.00 0.00 H new ATOM 444 N HIS A 31 5.543 -3.163 5.398 1.00 0.00 N ATOM 445 CA HIS A 31 4.398 -3.305 6.290 1.00 0.00 C ATOM 446 C HIS A 31 3.377 -4.281 5.712 1.00 0.00 C ATOM 447 O HIS A 31 2.788 -5.081 6.438 1.00 0.00 O ATOM 448 CB HIS A 31 3.741 -1.945 6.531 1.00 0.00 C ATOM 449 CG HIS A 31 2.305 -2.039 6.945 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.911 -2.292 8.242 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.166 -1.911 6.226 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.591 -2.317 8.302 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.115 -2.088 7.092 1.00 0.00 N ATOM 0 H HIS A 31 5.492 -2.360 4.771 1.00 0.00 H new ATOM 0 HA HIS A 31 4.756 -3.701 7.240 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.299 -1.413 7.302 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.810 -1.351 5.620 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.540 -2.437 9.032 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.096 -1.707 5.168 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.002 -2.495 9.190 1.00 0.00 H new