USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 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 176:sc= -0.207 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.4 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -7.08! C(o=-12!,f=-12!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.11 K(o=-12,f=-22!) USER MOD Single : A 5 SER OG : rot 27:sc= 0.107 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= 0.0136 USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000148) USER MOD Single : A 17 SER OG : rot 40:sc= 0.118 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.788 -8.846 1.563 1.00 0.00 N ATOM 84 CA SER A 5 7.910 -8.046 2.448 1.00 0.00 C ATOM 85 C SER A 5 7.311 -6.828 1.729 1.00 0.00 C ATOM 86 O SER A 5 7.980 -6.178 0.929 1.00 0.00 O ATOM 87 CB SER A 5 8.717 -7.524 3.642 1.00 0.00 C ATOM 88 OG SER A 5 9.328 -8.612 4.343 1.00 0.00 O ATOM 0 HA SER A 5 7.101 -8.704 2.766 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.483 -6.830 3.296 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.064 -6.969 4.316 1.00 0.00 H new ATOM 0 HG SER A 5 9.475 -9.358 3.725 1.00 0.00 H new ATOM 94 N TYR A 6 6.070 -6.519 2.085 1.00 0.00 N ATOM 95 CA TYR A 6 5.406 -5.267 1.658 1.00 0.00 C ATOM 96 C TYR A 6 5.183 -4.287 2.818 1.00 0.00 C ATOM 97 O TYR A 6 4.930 -4.681 3.956 1.00 0.00 O ATOM 98 CB TYR A 6 4.067 -5.554 0.981 1.00 0.00 C ATOM 99 CG TYR A 6 4.222 -6.121 -0.429 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.411 -5.237 -1.482 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.942 -7.458 -0.685 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.297 -5.676 -2.792 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.829 -7.903 -1.995 1.00 0.00 C ATOM 104 CZ TYR A 6 3.999 -7.007 -3.047 1.00 0.00 C ATOM 105 OH TYR A 6 3.809 -7.411 -4.329 1.00 0.00 O ATOM 0 H TYR A 6 5.489 -7.116 2.673 1.00 0.00 H new ATOM 0 HA TYR A 6 6.085 -4.799 0.946 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.502 -6.259 1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.485 -4.634 0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.648 -4.203 -1.280 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.813 -8.150 0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.439 -4.985 -3.610 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.610 -8.941 -2.198 1.00 0.00 H new ATOM 0 HH TYR A 6 3.609 -8.370 -4.343 1.00 0.00 H new ATOM 115 N THR A 7 5.272 -3.009 2.460 1.00 0.00 N ATOM 116 CA THR A 7 5.138 -1.867 3.393 1.00 0.00 C ATOM 117 C THR A 7 4.288 -0.743 2.780 1.00 0.00 C ATOM 118 O THR A 7 4.340 -0.524 1.571 1.00 0.00 O ATOM 119 CB THR A 7 6.548 -1.412 3.824 1.00 0.00 C ATOM 120 OG1 THR A 7 7.105 -2.467 4.611 1.00 0.00 O ATOM 121 CG2 THR A 7 6.607 -0.113 4.636 1.00 0.00 C ATOM 0 H THR A 7 5.442 -2.720 1.497 1.00 0.00 H new ATOM 0 HA THR A 7 4.598 -2.172 4.290 1.00 0.00 H new ATOM 0 HB THR A 7 7.102 -1.200 2.910 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.006 -2.216 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.644 0.113 4.886 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.189 0.703 4.047 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.030 -0.231 5.553 1.00 0.00 H new ATOM 129 N CYS A 8 3.482 -0.080 3.615 1.00 0.00 N ATOM 130 CA CYS A 8 2.652 1.025 3.169 1.00 0.00 C ATOM 131 C CYS A 8 3.510 2.291 3.143 1.00 0.00 C ATOM 132 O CYS A 8 4.224 2.580 4.102 1.00 0.00 O ATOM 133 CB CYS A 8 1.412 1.193 4.050 1.00 0.00 C ATOM 134 SG CYS A 8 0.461 2.663 3.518 1.00 0.00 S ATOM 0 H CYS A 8 3.392 -0.297 4.608 1.00 0.00 H new ATOM 0 HA CYS A 8 2.279 0.820 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.787 0.302 3.986 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.709 1.300 5.093 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.638 2.741 4.207 1.00 0.00 H new ATOM 139 N SER A 9 3.461 2.997 2.019 1.00 0.00 N ATOM 140 CA SER A 9 4.154 4.293 1.837 1.00 0.00 C ATOM 141 C SER A 9 3.401 5.515 2.404 1.00 0.00 C ATOM 142 O SER A 9 3.705 6.662 2.079 1.00 0.00 O ATOM 143 CB SER A 9 4.460 4.491 0.347 1.00 0.00 C ATOM 144 OG SER A 9 3.268 4.314 -0.428 1.00 0.00 O ATOM 0 H SER A 9 2.939 2.695 1.196 1.00 0.00 H new ATOM 0 HA SER A 9 5.073 4.237 2.421 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.866 5.489 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.221 3.779 0.026 1.00 0.00 H new ATOM 0 HG SER A 9 3.473 4.444 -1.377 1.00 0.00 H new ATOM 150 N PHE A 10 2.472 5.236 3.318 1.00 0.00 N ATOM 151 CA PHE A 10 1.664 6.254 4.021 1.00 0.00 C ATOM 152 C PHE A 10 1.839 6.224 5.551 1.00 0.00 C ATOM 153 O PHE A 10 2.052 7.265 6.164 1.00 0.00 O ATOM 154 CB PHE A 10 0.182 6.059 3.682 1.00 0.00 C ATOM 155 CG PHE A 10 -0.468 7.302 3.078 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.669 8.439 3.853 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.944 7.256 1.772 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.357 9.524 3.324 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.634 8.340 1.246 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.841 9.475 2.022 1.00 0.00 C ATOM 0 H PHE A 10 2.250 4.282 3.602 1.00 0.00 H new ATOM 0 HA PHE A 10 2.020 7.225 3.677 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.083 5.229 2.982 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.357 5.779 4.587 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.291 8.479 4.864 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.777 6.377 1.167 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.516 10.407 3.925 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.010 8.302 0.234 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.378 10.318 1.613 1.00 0.00 H new ATOM 170 N CYS A 11 1.700 5.033 6.141 1.00 0.00 N ATOM 171 CA CYS A 11 1.759 4.862 7.582 1.00 0.00 C ATOM 172 C CYS A 11 2.954 3.966 7.910 1.00 0.00 C ATOM 173 O CYS A 11 3.192 3.644 9.075 1.00 0.00 O ATOM 174 CB CYS A 11 0.450 4.296 8.139 1.00 0.00 C ATOM 175 SG CYS A 11 0.288 2.531 7.685 1.00 0.00 S ATOM 0 H CYS A 11 1.544 4.166 5.627 1.00 0.00 H new ATOM 0 HA CYS A 11 1.891 5.832 8.061 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.430 4.404 9.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.396 4.860 7.746 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.392 1.908 8.601 1.00 0.00 H new ATOM 180 N LYS A 12 3.772 3.576 6.926 1.00 0.00 N ATOM 181 CA LYS A 12 4.906 2.630 7.072 1.00 0.00 C ATOM 182 C LYS A 12 4.631 1.267 7.752 1.00 0.00 C ATOM 183 O LYS A 12 5.478 0.673 8.418 1.00 0.00 O ATOM 184 CB LYS A 12 6.142 3.348 7.632 1.00 0.00 C ATOM 185 CG LYS A 12 7.287 3.305 6.613 1.00 0.00 C ATOM 186 CD LYS A 12 7.021 4.183 5.382 1.00 0.00 C ATOM 187 CE LYS A 12 7.591 3.573 4.095 1.00 0.00 C ATOM 188 NZ LYS A 12 9.049 3.378 4.139 1.00 0.00 N ATOM 0 H LYS A 12 3.667 3.916 5.970 1.00 0.00 H new ATOM 0 HA LYS A 12 5.104 2.305 6.051 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.894 4.383 7.868 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.456 2.875 8.563 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.208 3.632 7.095 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.443 2.275 6.292 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.947 4.328 5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.460 5.168 5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.108 2.613 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.343 4.220 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.373 2.979 3.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.517 4.292 4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.289 2.724 4.911 1.00 0.00 H new ATOM 202 N ARG A 13 3.457 0.727 7.441 1.00 0.00 N ATOM 203 CA ARG A 13 2.989 -0.605 7.882 1.00 0.00 C ATOM 204 C ARG A 13 3.742 -1.768 7.211 1.00 0.00 C ATOM 205 O ARG A 13 4.138 -1.654 6.058 1.00 0.00 O ATOM 206 CB ARG A 13 1.510 -0.708 7.534 1.00 0.00 C ATOM 207 CG ARG A 13 0.626 -0.821 8.773 1.00 0.00 C ATOM 208 CD ARG A 13 0.542 -2.255 9.294 1.00 0.00 C ATOM 209 NE ARG A 13 -0.173 -2.217 10.578 1.00 0.00 N ATOM 210 CZ ARG A 13 0.377 -1.990 11.774 1.00 0.00 C ATOM 211 NH1 ARG A 13 1.672 -1.742 11.925 1.00 0.00 N ATOM 212 NH2 ARG A 13 -0.393 -1.931 12.849 1.00 0.00 N ATOM 0 H ARG A 13 2.775 1.211 6.857 1.00 0.00 H new ATOM 0 HA ARG A 13 3.173 -0.691 8.953 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.213 0.169 6.958 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.350 -1.577 6.896 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.018 -0.174 9.557 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.376 -0.463 8.536 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.017 -2.892 8.582 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.539 -2.675 9.423 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.180 -2.379 10.553 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.285 -1.720 11.110 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.054 -1.574 12.856 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.401 -2.059 12.762 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.022 -1.758 13.765 1.00 0.00 H new ATOM 226 N GLU A 14 3.751 -2.918 7.876 1.00 0.00 N ATOM 227 CA GLU A 14 4.477 -4.117 7.397 1.00 0.00 C ATOM 228 C GLU A 14 3.579 -5.359 7.247 1.00 0.00 C ATOM 229 O GLU A 14 2.869 -5.738 8.177 1.00 0.00 O ATOM 230 CB GLU A 14 5.700 -4.404 8.283 1.00 0.00 C ATOM 231 CG GLU A 14 5.383 -4.569 9.779 1.00 0.00 C ATOM 232 CD GLU A 14 5.754 -5.950 10.334 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.530 -6.959 9.624 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.228 -5.971 11.491 1.00 0.00 O ATOM 0 H GLU A 14 3.261 -3.058 8.760 1.00 0.00 H new ATOM 0 HA GLU A 14 4.825 -3.886 6.390 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.186 -5.312 7.926 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.417 -3.591 8.164 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.918 -3.804 10.342 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.319 -4.396 9.938 1.00 0.00 H new ATOM 241 N PHE A 15 3.665 -5.961 6.064 1.00 0.00 N ATOM 242 CA PHE A 15 2.891 -7.162 5.668 1.00 0.00 C ATOM 243 C PHE A 15 3.421 -7.889 4.424 1.00 0.00 C ATOM 244 O PHE A 15 3.321 -7.439 3.288 1.00 0.00 O ATOM 245 CB PHE A 15 1.386 -6.879 5.486 1.00 0.00 C ATOM 246 CG PHE A 15 1.038 -5.476 4.974 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.720 -4.893 3.909 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.326 -4.663 5.843 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.772 -3.515 3.770 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.352 -3.288 5.692 1.00 0.00 C ATOM 251 CZ PHE A 15 1.098 -2.709 4.673 1.00 0.00 C ATOM 0 H PHE A 15 4.287 -5.629 5.327 1.00 0.00 H new ATOM 0 HA PHE A 15 3.031 -7.830 6.518 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.977 -7.613 4.791 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.886 -7.033 6.443 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.214 -5.522 3.183 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.251 -5.105 6.641 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.335 -3.072 2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.210 -2.662 6.369 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.152 -1.634 4.585 1.00 0.00 H new ATOM 261 N ARG A 16 4.045 -9.027 4.681 1.00 0.00 N ATOM 262 CA ARG A 16 4.423 -10.001 3.631 1.00 0.00 C ATOM 263 C ARG A 16 3.219 -10.550 2.839 1.00 0.00 C ATOM 264 O ARG A 16 3.326 -10.847 1.651 1.00 0.00 O ATOM 265 CB ARG A 16 5.191 -11.150 4.287 1.00 0.00 C ATOM 266 CG ARG A 16 6.608 -10.713 4.670 1.00 0.00 C ATOM 267 CD ARG A 16 7.118 -11.411 5.934 1.00 0.00 C ATOM 268 NE ARG A 16 6.466 -10.829 7.123 1.00 0.00 N ATOM 269 CZ ARG A 16 6.667 -11.173 8.395 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.664 -11.966 8.762 1.00 0.00 N ATOM 271 NH2 ARG A 16 5.977 -10.572 9.354 1.00 0.00 N ATOM 0 H ARG A 16 4.311 -9.316 5.622 1.00 0.00 H new ATOM 0 HA ARG A 16 5.045 -9.478 2.904 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.658 -11.488 5.176 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.240 -11.997 3.603 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.286 -10.926 3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.622 -9.634 4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.910 -12.480 5.880 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.200 -11.301 6.010 1.00 0.00 H new ATOM 0 HE ARG A 16 5.790 -10.084 6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.308 -12.334 8.061 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.788 -12.208 9.745 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.296 -9.850 9.117 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.127 -10.831 10.329 1.00 0.00 H new ATOM 285 N SER A 17 2.049 -10.537 3.473 1.00 0.00 N ATOM 286 CA SER A 17 0.809 -11.141 2.950 1.00 0.00 C ATOM 287 C SER A 17 -0.157 -10.127 2.313 1.00 0.00 C ATOM 288 O SER A 17 -0.672 -9.213 2.956 1.00 0.00 O ATOM 289 CB SER A 17 0.123 -11.919 4.081 1.00 0.00 C ATOM 290 OG SER A 17 -0.115 -11.068 5.209 1.00 0.00 O ATOM 0 H SER A 17 1.925 -10.098 4.386 1.00 0.00 H new ATOM 0 HA SER A 17 1.089 -11.813 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.821 -12.332 3.725 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.747 -12.762 4.380 1.00 0.00 H new ATOM 0 HG SER A 17 -0.406 -10.185 4.897 1.00 0.00 H new ATOM 296 N ALA A 18 -0.527 -10.445 1.071 1.00 0.00 N ATOM 297 CA ALA A 18 -1.469 -9.652 0.249 1.00 0.00 C ATOM 298 C ALA A 18 -2.823 -9.358 0.920 1.00 0.00 C ATOM 299 O ALA A 18 -3.317 -8.231 0.840 1.00 0.00 O ATOM 300 CB ALA A 18 -1.698 -10.358 -1.090 1.00 0.00 C ATOM 0 H ALA A 18 -0.179 -11.275 0.591 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.995 -8.680 0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.392 -9.774 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.749 -10.455 -1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.117 -11.348 -0.912 1.00 0.00 H new ATOM 306 N GLN A 19 -3.295 -10.321 1.716 1.00 0.00 N ATOM 307 CA GLN A 19 -4.514 -10.208 2.549 1.00 0.00 C ATOM 308 C GLN A 19 -4.540 -8.951 3.443 1.00 0.00 C ATOM 309 O GLN A 19 -5.476 -8.158 3.351 1.00 0.00 O ATOM 310 CB GLN A 19 -4.724 -11.486 3.384 1.00 0.00 C ATOM 311 CG GLN A 19 -3.527 -11.869 4.267 1.00 0.00 C ATOM 312 CD GLN A 19 -3.797 -13.067 5.182 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.201 -12.933 6.325 1.00 0.00 O ATOM 314 NE2 GLN A 19 -3.482 -14.262 4.733 1.00 0.00 N ATOM 0 H GLN A 19 -2.835 -11.227 1.807 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.347 -10.095 1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.600 -11.351 4.019 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.943 -12.314 2.710 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.673 -12.096 3.628 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.249 -11.011 4.879 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.144 -14.375 3.777 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.576 -15.076 5.340 1.00 0.00 H new ATOM 323 N ALA A 20 -3.378 -8.633 4.014 1.00 0.00 N ATOM 324 CA ALA A 20 -3.203 -7.468 4.899 1.00 0.00 C ATOM 325 C ALA A 20 -2.556 -6.253 4.208 1.00 0.00 C ATOM 326 O ALA A 20 -2.391 -5.214 4.837 1.00 0.00 O ATOM 327 CB ALA A 20 -2.369 -7.908 6.107 1.00 0.00 C ATOM 0 H ALA A 20 -2.525 -9.175 3.879 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.193 -7.130 5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.226 -7.061 6.778 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.889 -8.707 6.636 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.399 -8.270 5.767 1.00 0.00 H new ATOM 333 N LEU A 21 -2.415 -6.324 2.884 1.00 0.00 N ATOM 334 CA LEU A 21 -1.864 -5.233 2.053 1.00 0.00 C ATOM 335 C LEU A 21 -3.015 -4.516 1.319 1.00 0.00 C ATOM 336 O LEU A 21 -3.283 -3.346 1.589 1.00 0.00 O ATOM 337 CB LEU A 21 -0.885 -5.817 1.024 1.00 0.00 C ATOM 338 CG LEU A 21 0.260 -4.922 0.512 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.744 -5.505 -0.814 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.054 -3.429 0.351 1.00 0.00 C ATOM 0 H LEU A 21 -2.681 -7.147 2.344 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.339 -4.521 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.438 -6.710 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.465 -6.140 0.160 1.00 0.00 H new ATOM 0 HG LEU A 21 1.025 -4.935 1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.557 -4.893 -1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.100 -6.523 -0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.079 -5.515 -1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.831 -2.908 -0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.869 -3.303 -0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.347 -3.013 1.315 1.00 0.00 H new ATOM 352 N GLY A 22 -3.768 -5.282 0.508 1.00 0.00 N ATOM 353 CA GLY A 22 -4.926 -4.766 -0.258 1.00 0.00 C ATOM 354 C GLY A 22 -5.974 -4.115 0.658 1.00 0.00 C ATOM 355 O GLY A 22 -6.243 -2.918 0.556 1.00 0.00 O ATOM 0 H GLY A 22 -3.594 -6.276 0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.581 -4.037 -0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.387 -5.583 -0.814 1.00 0.00 H new ATOM 359 N GLY A 23 -6.351 -4.886 1.690 1.00 0.00 N ATOM 360 CA GLY A 23 -7.235 -4.409 2.773 1.00 0.00 C ATOM 361 C GLY A 23 -6.687 -3.182 3.524 1.00 0.00 C ATOM 362 O GLY A 23 -7.456 -2.289 3.883 1.00 0.00 O ATOM 0 H GLY A 23 -6.054 -5.856 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.209 -4.161 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.392 -5.219 3.485 1.00 0.00 H new ATOM 366 N HIS A 24 -5.359 -3.076 3.628 1.00 0.00 N ATOM 367 CA HIS A 24 -4.742 -2.022 4.417 1.00 0.00 C ATOM 368 C HIS A 24 -4.880 -0.686 3.686 1.00 0.00 C ATOM 369 O HIS A 24 -5.029 0.359 4.318 1.00 0.00 O ATOM 370 CB HIS A 24 -3.289 -2.371 4.744 1.00 0.00 C ATOM 371 CG HIS A 24 -2.475 -1.202 5.246 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.765 -0.539 6.427 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.379 -0.586 4.719 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.878 0.431 6.590 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.020 0.401 5.530 1.00 0.00 N ATOM 0 H HIS A 24 -4.698 -3.708 3.175 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.258 -1.928 5.373 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.276 -3.160 5.496 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.813 -2.775 3.850 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.531 -0.760 7.063 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.886 -0.856 3.797 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.841 1.124 7.417 1.00 0.00 H new ATOM 383 N MET A 25 -4.684 -0.722 2.369 1.00 0.00 N ATOM 384 CA MET A 25 -4.871 0.461 1.511 1.00 0.00 C ATOM 385 C MET A 25 -6.319 0.985 1.519 1.00 0.00 C ATOM 386 O MET A 25 -6.530 2.194 1.501 1.00 0.00 O ATOM 387 CB MET A 25 -4.378 0.172 0.093 1.00 0.00 C ATOM 388 CG MET A 25 -3.640 1.400 -0.444 1.00 0.00 C ATOM 389 SD MET A 25 -2.145 1.807 0.535 1.00 0.00 S ATOM 390 CE MET A 25 -2.040 3.558 0.236 1.00 0.00 C ATOM 0 H MET A 25 -4.394 -1.560 1.865 1.00 0.00 H new ATOM 0 HA MET A 25 -4.266 1.265 1.930 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.715 -0.693 0.095 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.220 -0.073 -0.555 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.354 1.223 -1.481 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.316 2.255 -0.441 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.178 3.966 0.764 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.930 3.739 -0.833 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.948 4.043 0.594 1.00 0.00 H new ATOM 400 N ASN A 26 -7.276 0.072 1.698 1.00 0.00 N ATOM 401 CA ASN A 26 -8.699 0.411 1.907 1.00 0.00 C ATOM 402 C ASN A 26 -8.932 1.281 3.163 1.00 0.00 C ATOM 403 O ASN A 26 -9.739 2.204 3.111 1.00 0.00 O ATOM 404 CB ASN A 26 -9.530 -0.879 1.953 1.00 0.00 C ATOM 405 CG ASN A 26 -11.040 -0.622 1.989 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.689 -0.384 0.982 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.632 -0.695 3.160 1.00 0.00 N ATOM 0 H ASN A 26 -7.092 -0.931 1.703 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.025 1.020 1.064 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.292 -1.488 1.081 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.245 -1.456 2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.639 -0.553 3.232 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.084 -0.894 3.997 1.00 0.00 H new ATOM 414 N VAL A 27 -8.176 1.039 4.238 1.00 0.00 N ATOM 415 CA VAL A 27 -8.230 1.894 5.449 1.00 0.00 C ATOM 416 C VAL A 27 -7.652 3.318 5.244 1.00 0.00 C ATOM 417 O VAL A 27 -7.792 4.177 6.110 1.00 0.00 O ATOM 418 CB VAL A 27 -7.687 1.151 6.691 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.177 1.269 6.940 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.479 1.553 7.938 1.00 0.00 C ATOM 0 H VAL A 27 -7.518 0.262 4.304 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.284 2.086 5.650 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.835 0.094 6.468 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.911 0.709 7.836 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.635 0.865 6.085 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.911 2.317 7.075 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.086 1.022 8.805 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.386 2.627 8.097 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.529 1.296 7.801 1.00 0.00 H new ATOM 430 N HIS A 28 -6.920 3.506 4.143 1.00 0.00 N ATOM 431 CA HIS A 28 -6.394 4.800 3.743 1.00 0.00 C ATOM 432 C HIS A 28 -7.353 5.458 2.749 1.00 0.00 C ATOM 433 O HIS A 28 -7.954 6.489 3.050 1.00 0.00 O ATOM 434 CB HIS A 28 -4.973 4.663 3.194 1.00 0.00 C ATOM 435 CG HIS A 28 -3.978 4.119 4.192 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.508 4.860 5.261 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.372 2.900 4.272 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.657 4.112 5.947 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.574 2.898 5.332 1.00 0.00 N ATOM 0 H HIS A 28 -6.677 2.751 3.502 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.323 5.453 4.613 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.993 4.008 2.323 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.631 5.640 2.851 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.772 5.820 5.483 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.517 2.076 3.589 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.123 4.411 6.837 1.00 0.00 H new