USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 173:sc= -0.0512 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -3.49! USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.45! C(o=-12!,f=-12!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -1.7 K(o=-12,f=-22!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.016 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 34:sc= 0.0865 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0181 X(o=-0.018,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.714 -8.942 1.524 1.00 0.00 N ATOM 84 CA SER A 5 7.713 -8.180 2.324 1.00 0.00 C ATOM 85 C SER A 5 7.137 -6.946 1.600 1.00 0.00 C ATOM 86 O SER A 5 7.583 -6.597 0.509 1.00 0.00 O ATOM 87 CB SER A 5 8.197 -7.768 3.727 1.00 0.00 C ATOM 88 OG SER A 5 9.111 -6.666 3.699 1.00 0.00 O ATOM 0 HA SER A 5 6.912 -8.908 2.449 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.335 -7.504 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.679 -8.621 4.205 1.00 0.00 H new ATOM 0 HG SER A 5 9.385 -6.445 4.614 1.00 0.00 H new ATOM 94 N TYR A 6 5.982 -6.503 2.086 1.00 0.00 N ATOM 95 CA TYR A 6 5.364 -5.227 1.667 1.00 0.00 C ATOM 96 C TYR A 6 5.189 -4.247 2.836 1.00 0.00 C ATOM 97 O TYR A 6 4.948 -4.639 3.977 1.00 0.00 O ATOM 98 CB TYR A 6 4.000 -5.467 1.016 1.00 0.00 C ATOM 99 CG TYR A 6 4.098 -6.057 -0.389 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.323 -5.195 -1.455 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.778 -7.389 -0.622 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.204 -5.650 -2.758 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.659 -7.849 -1.928 1.00 0.00 C ATOM 104 CZ TYR A 6 3.873 -6.981 -2.993 1.00 0.00 C ATOM 105 OH TYR A 6 3.801 -7.444 -4.264 1.00 0.00 O ATOM 0 H TYR A 6 5.439 -7.012 2.783 1.00 0.00 H new ATOM 0 HA TYR A 6 6.049 -4.782 0.945 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.418 -6.140 1.646 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.456 -4.524 0.970 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.592 -4.166 -1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.623 -8.063 0.207 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.367 -4.976 -3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.400 -8.881 -2.116 1.00 0.00 H new ATOM 0 HH TYR A 6 3.560 -8.394 -4.253 1.00 0.00 H new ATOM 115 N THR A 7 5.272 -2.971 2.476 1.00 0.00 N ATOM 116 CA THR A 7 5.145 -1.827 3.408 1.00 0.00 C ATOM 117 C THR A 7 4.260 -0.728 2.802 1.00 0.00 C ATOM 118 O THR A 7 4.320 -0.492 1.595 1.00 0.00 O ATOM 119 CB THR A 7 6.553 -1.324 3.785 1.00 0.00 C ATOM 120 OG1 THR A 7 7.206 -2.377 4.494 1.00 0.00 O ATOM 121 CG2 THR A 7 6.584 -0.055 4.646 1.00 0.00 C ATOM 0 H THR A 7 5.433 -2.684 1.511 1.00 0.00 H new ATOM 0 HA THR A 7 4.648 -2.144 4.325 1.00 0.00 H new ATOM 0 HB THR A 7 7.051 -1.053 2.854 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.108 -2.090 4.748 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.618 0.217 4.857 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.097 0.760 4.111 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.059 -0.238 5.583 1.00 0.00 H new ATOM 129 N CYS A 8 3.441 -0.086 3.640 1.00 0.00 N ATOM 130 CA CYS A 8 2.609 1.020 3.194 1.00 0.00 C ATOM 131 C CYS A 8 3.471 2.285 3.163 1.00 0.00 C ATOM 132 O CYS A 8 4.184 2.579 4.121 1.00 0.00 O ATOM 133 CB CYS A 8 1.377 1.194 4.083 1.00 0.00 C ATOM 134 SG CYS A 8 0.423 2.664 3.551 1.00 0.00 S ATOM 0 H CYS A 8 3.341 -0.317 4.628 1.00 0.00 H new ATOM 0 HA CYS A 8 2.229 0.813 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.750 0.304 4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.682 1.305 5.124 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.694 2.719 4.213 1.00 0.00 H new ATOM 139 N SER A 9 3.428 2.979 2.030 1.00 0.00 N ATOM 140 CA SER A 9 4.126 4.271 1.837 1.00 0.00 C ATOM 141 C SER A 9 3.383 5.498 2.406 1.00 0.00 C ATOM 142 O SER A 9 3.683 6.640 2.066 1.00 0.00 O ATOM 143 CB SER A 9 4.423 4.461 0.344 1.00 0.00 C ATOM 144 OG SER A 9 3.229 4.270 -0.422 1.00 0.00 O ATOM 0 H SER A 9 2.909 2.670 1.208 1.00 0.00 H new ATOM 0 HA SER A 9 5.049 4.214 2.414 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.821 5.460 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.187 3.753 0.024 1.00 0.00 H new ATOM 0 HG SER A 9 3.427 4.395 -1.374 1.00 0.00 H new ATOM 150 N PHE A 10 2.471 5.226 3.339 1.00 0.00 N ATOM 151 CA PHE A 10 1.677 6.249 4.048 1.00 0.00 C ATOM 152 C PHE A 10 1.864 6.215 5.575 1.00 0.00 C ATOM 153 O PHE A 10 2.150 7.243 6.185 1.00 0.00 O ATOM 154 CB PHE A 10 0.190 6.066 3.724 1.00 0.00 C ATOM 155 CG PHE A 10 -0.439 7.332 3.146 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.793 8.379 3.988 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.788 7.367 1.802 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.505 9.461 3.486 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.502 8.448 1.302 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.861 9.494 2.143 1.00 0.00 C ATOM 0 H PHE A 10 2.254 4.274 3.634 1.00 0.00 H new ATOM 0 HA PHE A 10 2.037 7.217 3.699 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.074 5.248 3.013 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.344 5.779 4.630 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.515 8.352 5.031 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.505 6.556 1.148 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.782 10.276 4.139 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.779 8.476 0.258 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.417 10.333 1.753 1.00 0.00 H new ATOM 170 N CYS A 11 1.681 5.033 6.171 1.00 0.00 N ATOM 171 CA CYS A 11 1.745 4.862 7.612 1.00 0.00 C ATOM 172 C CYS A 11 2.941 3.965 7.936 1.00 0.00 C ATOM 173 O CYS A 11 3.184 3.642 9.098 1.00 0.00 O ATOM 174 CB CYS A 11 0.440 4.299 8.175 1.00 0.00 C ATOM 175 SG CYS A 11 0.259 2.542 7.698 1.00 0.00 S ATOM 0 H CYS A 11 1.485 4.172 5.661 1.00 0.00 H new ATOM 0 HA CYS A 11 1.879 5.832 8.090 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.433 4.392 9.261 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.406 4.875 7.800 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.416 1.911 8.613 1.00 0.00 H new ATOM 180 N LYS A 12 3.785 3.637 6.948 1.00 0.00 N ATOM 181 CA LYS A 12 4.964 2.742 7.060 1.00 0.00 C ATOM 182 C LYS A 12 4.695 1.352 7.692 1.00 0.00 C ATOM 183 O LYS A 12 5.555 0.742 8.328 1.00 0.00 O ATOM 184 CB LYS A 12 6.108 3.507 7.751 1.00 0.00 C ATOM 185 CG LYS A 12 7.501 3.049 7.297 1.00 0.00 C ATOM 186 CD LYS A 12 7.873 3.501 5.878 1.00 0.00 C ATOM 187 CE LYS A 12 8.182 5.001 5.805 1.00 0.00 C ATOM 188 NZ LYS A 12 8.600 5.399 4.453 1.00 0.00 N ATOM 0 H LYS A 12 3.666 4.001 6.002 1.00 0.00 H new ATOM 0 HA LYS A 12 5.257 2.478 6.044 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.999 4.572 7.548 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.024 3.378 8.830 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.244 3.432 7.996 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.549 1.961 7.345 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.741 2.937 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.053 3.268 5.199 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.299 5.570 6.097 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.969 5.247 6.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.801 6.419 4.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.456 4.873 4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.838 5.187 3.778 1.00 0.00 H new ATOM 202 N ARG A 13 3.517 0.802 7.405 1.00 0.00 N ATOM 203 CA ARG A 13 3.086 -0.520 7.912 1.00 0.00 C ATOM 204 C ARG A 13 3.765 -1.703 7.205 1.00 0.00 C ATOM 205 O ARG A 13 4.010 -1.633 6.007 1.00 0.00 O ATOM 206 CB ARG A 13 1.576 -0.676 7.766 1.00 0.00 C ATOM 207 CG ARG A 13 0.989 -0.989 9.135 1.00 0.00 C ATOM 208 CD ARG A 13 -0.256 -1.874 9.025 1.00 0.00 C ATOM 209 NE ARG A 13 -0.680 -2.291 10.370 1.00 0.00 N ATOM 210 CZ ARG A 13 0.001 -3.056 11.231 1.00 0.00 C ATOM 211 NH1 ARG A 13 1.045 -3.791 10.866 1.00 0.00 N ATOM 212 NH2 ARG A 13 -0.494 -3.259 12.440 1.00 0.00 N ATOM 0 H ARG A 13 2.823 1.256 6.811 1.00 0.00 H new ATOM 0 HA ARG A 13 3.386 -0.544 8.960 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.138 0.238 7.366 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.344 -1.475 7.062 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.739 -1.489 9.747 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.732 -0.059 9.643 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.060 -1.329 8.531 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.040 -2.749 8.412 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.594 -1.961 10.681 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.357 -3.787 9.895 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.535 -4.360 11.557 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.383 -2.835 12.705 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.013 -3.840 13.108 1.00 0.00 H new ATOM 226 N GLU A 14 3.863 -2.832 7.904 1.00 0.00 N ATOM 227 CA GLU A 14 4.547 -4.037 7.380 1.00 0.00 C ATOM 228 C GLU A 14 3.660 -5.294 7.300 1.00 0.00 C ATOM 229 O GLU A 14 2.990 -5.653 8.266 1.00 0.00 O ATOM 230 CB GLU A 14 5.862 -4.283 8.141 1.00 0.00 C ATOM 231 CG GLU A 14 5.761 -4.419 9.670 1.00 0.00 C ATOM 232 CD GLU A 14 5.375 -5.823 10.146 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.162 -6.755 9.871 1.00 0.00 O ATOM 234 OE2 GLU A 14 4.337 -5.924 10.837 1.00 0.00 O ATOM 0 H GLU A 14 3.478 -2.948 8.841 1.00 0.00 H new ATOM 0 HA GLU A 14 4.787 -3.825 6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.317 -5.192 7.748 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.543 -3.462 7.917 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.719 -4.147 10.113 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.025 -3.706 10.040 1.00 0.00 H new ATOM 241 N PHE A 15 3.723 -5.934 6.138 1.00 0.00 N ATOM 242 CA PHE A 15 2.955 -7.157 5.791 1.00 0.00 C ATOM 243 C PHE A 15 3.491 -7.899 4.557 1.00 0.00 C ATOM 244 O PHE A 15 3.550 -7.374 3.449 1.00 0.00 O ATOM 245 CB PHE A 15 1.451 -6.889 5.580 1.00 0.00 C ATOM 246 CG PHE A 15 1.085 -5.492 5.059 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.769 -4.910 3.995 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.333 -4.684 5.900 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.793 -3.532 3.840 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.335 -3.309 5.731 1.00 0.00 C ATOM 251 CZ PHE A 15 1.087 -2.727 4.719 1.00 0.00 C ATOM 0 H PHE A 15 4.325 -5.618 5.377 1.00 0.00 H new ATOM 0 HA PHE A 15 3.090 -7.794 6.665 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.065 -7.629 4.880 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.937 -7.048 6.528 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.286 -5.537 3.284 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.256 -5.129 6.689 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.361 -3.088 3.036 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.252 -2.686 6.390 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.121 -1.652 4.618 1.00 0.00 H new ATOM 261 N ARG A 16 4.002 -9.100 4.793 1.00 0.00 N ATOM 262 CA ARG A 16 4.380 -10.028 3.699 1.00 0.00 C ATOM 263 C ARG A 16 3.186 -10.547 2.876 1.00 0.00 C ATOM 264 O ARG A 16 3.308 -10.812 1.682 1.00 0.00 O ATOM 265 CB ARG A 16 5.191 -11.202 4.260 1.00 0.00 C ATOM 266 CG ARG A 16 6.520 -10.706 4.835 1.00 0.00 C ATOM 267 CD ARG A 16 6.704 -11.116 6.294 1.00 0.00 C ATOM 268 NE ARG A 16 7.252 -12.479 6.342 1.00 0.00 N ATOM 269 CZ ARG A 16 7.218 -13.317 7.376 1.00 0.00 C ATOM 270 NH1 ARG A 16 6.656 -13.006 8.537 1.00 0.00 N ATOM 271 NH2 ARG A 16 7.775 -14.509 7.246 1.00 0.00 N ATOM 0 H ARG A 16 4.170 -9.469 5.729 1.00 0.00 H new ATOM 0 HA ARG A 16 4.990 -9.447 3.007 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.619 -11.710 5.036 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.378 -11.932 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.343 -11.104 4.241 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.566 -9.620 4.756 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.376 -10.422 6.798 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.750 -11.075 6.820 1.00 0.00 H new ATOM 0 HE ARG A 16 7.706 -12.819 5.494 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.225 -12.091 8.666 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.655 -13.682 9.301 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.219 -14.771 6.366 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.760 -15.167 8.026 1.00 0.00 H new ATOM 285 N SER A 17 2.013 -10.567 3.508 1.00 0.00 N ATOM 286 CA SER A 17 0.773 -11.141 2.951 1.00 0.00 C ATOM 287 C SER A 17 -0.134 -10.105 2.272 1.00 0.00 C ATOM 288 O SER A 17 -0.627 -9.157 2.884 1.00 0.00 O ATOM 289 CB SER A 17 0.008 -11.868 4.067 1.00 0.00 C ATOM 290 OG SER A 17 -0.199 -10.998 5.189 1.00 0.00 O ATOM 0 H SER A 17 1.888 -10.178 4.443 1.00 0.00 H new ATOM 0 HA SER A 17 1.067 -11.840 2.168 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.953 -12.217 3.689 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.566 -12.750 4.382 1.00 0.00 H new ATOM 0 HG SER A 17 -0.330 -10.080 4.871 1.00 0.00 H new ATOM 296 N ALA A 18 -0.467 -10.422 1.020 1.00 0.00 N ATOM 297 CA ALA A 18 -1.403 -9.631 0.187 1.00 0.00 C ATOM 298 C ALA A 18 -2.771 -9.366 0.844 1.00 0.00 C ATOM 299 O ALA A 18 -3.271 -8.242 0.790 1.00 0.00 O ATOM 300 CB ALA A 18 -1.600 -10.333 -1.160 1.00 0.00 C ATOM 0 H ALA A 18 -0.096 -11.243 0.541 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.943 -8.651 0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.288 -9.753 -1.775 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.640 -10.417 -1.670 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.012 -11.329 -0.995 1.00 0.00 H new ATOM 306 N GLN A 19 -3.241 -10.349 1.619 1.00 0.00 N ATOM 307 CA GLN A 19 -4.480 -10.281 2.425 1.00 0.00 C ATOM 308 C GLN A 19 -4.505 -9.067 3.380 1.00 0.00 C ATOM 309 O GLN A 19 -5.499 -8.347 3.430 1.00 0.00 O ATOM 310 CB GLN A 19 -4.600 -11.594 3.208 1.00 0.00 C ATOM 311 CG GLN A 19 -5.988 -11.813 3.821 1.00 0.00 C ATOM 312 CD GLN A 19 -6.062 -13.155 4.554 1.00 0.00 C ATOM 313 OE1 GLN A 19 -6.172 -14.221 3.965 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.947 -13.134 5.863 1.00 0.00 N ATOM 0 H GLN A 19 -2.760 -11.244 1.710 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.330 -10.148 1.756 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.369 -12.427 2.544 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.854 -11.604 4.003 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.214 -11.003 4.515 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.744 -11.781 3.037 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.855 -12.244 6.353 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.949 -14.008 6.389 1.00 0.00 H new ATOM 323 N ALA A 20 -3.340 -8.741 3.943 1.00 0.00 N ATOM 324 CA ALA A 20 -3.177 -7.596 4.860 1.00 0.00 C ATOM 325 C ALA A 20 -2.589 -6.333 4.197 1.00 0.00 C ATOM 326 O ALA A 20 -2.497 -5.294 4.842 1.00 0.00 O ATOM 327 CB ALA A 20 -2.301 -8.040 6.035 1.00 0.00 C ATOM 0 H ALA A 20 -2.477 -9.260 3.780 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.172 -7.304 5.195 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.168 -7.207 6.725 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.782 -8.869 6.555 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.328 -8.361 5.663 1.00 0.00 H new ATOM 333 N LEU A 21 -2.402 -6.384 2.878 1.00 0.00 N ATOM 334 CA LEU A 21 -1.870 -5.262 2.077 1.00 0.00 C ATOM 335 C LEU A 21 -3.025 -4.539 1.353 1.00 0.00 C ATOM 336 O LEU A 21 -3.292 -3.373 1.635 1.00 0.00 O ATOM 337 CB LEU A 21 -0.878 -5.806 1.039 1.00 0.00 C ATOM 338 CG LEU A 21 0.246 -4.884 0.529 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.662 -5.384 -0.853 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.060 -3.382 0.479 1.00 0.00 C ATOM 0 H LEU A 21 -2.616 -7.212 2.322 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.364 -4.557 2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.409 -6.693 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.453 -6.134 0.173 1.00 0.00 H new ATOM 0 HG LEU A 21 1.045 -4.949 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.459 -4.751 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.019 -6.411 -0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.194 -5.347 -1.526 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.811 -2.846 0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.908 -3.205 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.301 -3.026 1.481 1.00 0.00 H new ATOM 352 N GLY A 22 -3.775 -5.294 0.528 1.00 0.00 N ATOM 353 CA GLY A 22 -4.925 -4.767 -0.243 1.00 0.00 C ATOM 354 C GLY A 22 -5.975 -4.107 0.665 1.00 0.00 C ATOM 355 O GLY A 22 -6.242 -2.908 0.555 1.00 0.00 O ATOM 0 H GLY A 22 -3.603 -6.288 0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.569 -4.040 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.389 -5.579 -0.802 1.00 0.00 H new ATOM 359 N GLY A 23 -6.369 -4.873 1.693 1.00 0.00 N ATOM 360 CA GLY A 23 -7.261 -4.388 2.767 1.00 0.00 C ATOM 361 C GLY A 23 -6.713 -3.166 3.528 1.00 0.00 C ATOM 362 O GLY A 23 -7.480 -2.288 3.918 1.00 0.00 O ATOM 0 H GLY A 23 -6.081 -5.845 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.228 -4.131 2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.434 -5.198 3.476 1.00 0.00 H new ATOM 366 N HIS A 24 -5.385 -3.063 3.636 1.00 0.00 N ATOM 367 CA HIS A 24 -4.767 -2.014 4.428 1.00 0.00 C ATOM 368 C HIS A 24 -4.877 -0.679 3.685 1.00 0.00 C ATOM 369 O HIS A 24 -5.008 0.373 4.308 1.00 0.00 O ATOM 370 CB HIS A 24 -3.324 -2.378 4.781 1.00 0.00 C ATOM 371 CG HIS A 24 -2.505 -1.216 5.291 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.788 -0.562 6.478 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.406 -0.601 4.765 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.895 0.403 6.645 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.041 0.377 5.584 1.00 0.00 N ATOM 0 H HIS A 24 -4.725 -3.695 3.183 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.296 -1.909 5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.333 -3.163 5.537 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.838 -2.792 3.898 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.553 -0.785 7.115 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.917 -0.865 3.839 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.852 1.090 7.477 1.00 0.00 H new ATOM 383 N MET A 25 -4.679 -0.738 2.368 1.00 0.00 N ATOM 384 CA MET A 25 -4.877 0.419 1.477 1.00 0.00 C ATOM 385 C MET A 25 -6.311 0.970 1.538 1.00 0.00 C ATOM 386 O MET A 25 -6.488 2.178 1.642 1.00 0.00 O ATOM 387 CB MET A 25 -4.504 0.052 0.038 1.00 0.00 C ATOM 388 CG MET A 25 -3.489 1.054 -0.519 1.00 0.00 C ATOM 389 SD MET A 25 -4.100 2.780 -0.575 1.00 0.00 S ATOM 390 CE MET A 25 -2.656 3.632 0.022 1.00 0.00 C ATOM 0 H MET A 25 -4.378 -1.584 1.884 1.00 0.00 H new ATOM 0 HA MET A 25 -4.217 1.212 1.829 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.086 -0.954 0.009 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.398 0.044 -0.586 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.586 1.019 0.091 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.206 0.747 -1.526 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.853 4.704 0.053 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.413 3.279 1.024 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.816 3.436 -0.645 1.00 0.00 H new ATOM 400 N ASN A 26 -7.286 0.069 1.690 1.00 0.00 N ATOM 401 CA ASN A 26 -8.705 0.431 1.901 1.00 0.00 C ATOM 402 C ASN A 26 -8.916 1.323 3.141 1.00 0.00 C ATOM 403 O ASN A 26 -9.706 2.262 3.089 1.00 0.00 O ATOM 404 CB ASN A 26 -9.550 -0.847 2.006 1.00 0.00 C ATOM 405 CG ASN A 26 -11.059 -0.580 1.964 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.706 -0.642 0.929 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.660 -0.321 3.105 1.00 0.00 N ATOM 0 H ASN A 26 -7.121 -0.937 1.671 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.026 1.018 1.041 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.284 -1.519 1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.305 -1.362 2.935 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.669 -0.171 3.128 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.117 -0.270 3.967 1.00 0.00 H new ATOM 414 N VAL A 27 -8.181 1.064 4.228 1.00 0.00 N ATOM 415 CA VAL A 27 -8.250 1.926 5.433 1.00 0.00 C ATOM 416 C VAL A 27 -7.723 3.361 5.193 1.00 0.00 C ATOM 417 O VAL A 27 -8.156 4.296 5.864 1.00 0.00 O ATOM 418 CB VAL A 27 -7.675 1.231 6.686 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.162 1.376 6.899 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.444 1.674 7.933 1.00 0.00 C ATOM 0 H VAL A 27 -7.537 0.277 4.307 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.308 2.071 5.650 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.817 0.166 6.505 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.870 0.849 7.807 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.632 0.951 6.047 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.908 2.432 6.994 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.030 1.178 8.811 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.355 2.754 8.051 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.495 1.406 7.827 1.00 0.00 H new ATOM 430 N HIS A 28 -6.906 3.530 4.150 1.00 0.00 N ATOM 431 CA HIS A 28 -6.364 4.820 3.759 1.00 0.00 C ATOM 432 C HIS A 28 -7.312 5.496 2.767 1.00 0.00 C ATOM 433 O HIS A 28 -6.922 5.803 1.643 1.00 0.00 O ATOM 434 CB HIS A 28 -4.944 4.669 3.212 1.00 0.00 C ATOM 435 CG HIS A 28 -3.955 4.117 4.212 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.488 4.852 5.287 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.353 2.896 4.288 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.642 4.095 5.973 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.560 2.885 5.352 1.00 0.00 N ATOM 0 H HIS A 28 -6.603 2.762 3.551 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.288 5.466 4.633 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.969 4.013 2.342 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.593 5.642 2.868 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.749 5.812 5.513 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.497 2.077 3.599 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.111 4.387 6.867 1.00 0.00 H new