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 175:sc= -0.0453 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -1.89 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.01 X(o=-9.6,f=-9.3!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -1.67 K(o=-9.6,f=-19!) 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 -56:sc= 0.0874 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0177) USER MOD Single : A 17 SER OG : rot 44:sc= 0.0931 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.311 K(o=-0.31,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.668 -8.941 1.464 1.00 0.00 N ATOM 84 CA SER A 5 7.775 -8.163 2.358 1.00 0.00 C ATOM 85 C SER A 5 7.147 -6.938 1.671 1.00 0.00 C ATOM 86 O SER A 5 7.590 -6.492 0.615 1.00 0.00 O ATOM 87 CB SER A 5 8.468 -7.712 3.648 1.00 0.00 C ATOM 88 OG SER A 5 8.810 -8.853 4.442 1.00 0.00 O ATOM 0 HA SER A 5 6.978 -8.862 2.613 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.366 -7.142 3.409 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.811 -7.050 4.212 1.00 0.00 H new ATOM 0 HG SER A 5 9.254 -8.558 5.264 1.00 0.00 H new ATOM 94 N TYR A 6 5.980 -6.560 2.176 1.00 0.00 N ATOM 95 CA TYR A 6 5.317 -5.313 1.746 1.00 0.00 C ATOM 96 C TYR A 6 5.116 -4.308 2.883 1.00 0.00 C ATOM 97 O TYR A 6 4.875 -4.674 4.032 1.00 0.00 O ATOM 98 CB TYR A 6 3.985 -5.605 1.059 1.00 0.00 C ATOM 99 CG TYR A 6 4.180 -6.144 -0.356 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.427 -5.241 -1.381 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.907 -7.474 -0.649 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.374 -5.656 -2.702 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.858 -7.894 -1.972 1.00 0.00 C ATOM 104 CZ TYR A 6 4.085 -6.980 -2.996 1.00 0.00 C ATOM 105 OH TYR A 6 3.944 -7.352 -4.294 1.00 0.00 O ATOM 0 H TYR A 6 5.466 -7.089 2.881 1.00 0.00 H new ATOM 0 HA TYR A 6 5.996 -4.849 1.031 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.423 -6.329 1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.389 -4.693 1.021 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.661 -4.213 -1.148 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.733 -8.180 0.150 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.557 -4.951 -3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.644 -8.927 -2.205 1.00 0.00 H new ATOM 0 HH TYR A 6 3.744 -8.310 -4.340 1.00 0.00 H new ATOM 115 N THR A 7 5.215 -3.047 2.481 1.00 0.00 N ATOM 116 CA THR A 7 5.112 -1.873 3.373 1.00 0.00 C ATOM 117 C THR A 7 4.219 -0.785 2.760 1.00 0.00 C ATOM 118 O THR A 7 4.205 -0.607 1.543 1.00 0.00 O ATOM 119 CB THR A 7 6.541 -1.414 3.730 1.00 0.00 C ATOM 120 OG1 THR A 7 7.047 -2.370 4.661 1.00 0.00 O ATOM 121 CG2 THR A 7 6.685 -0.009 4.332 1.00 0.00 C ATOM 0 H THR A 7 5.373 -2.794 1.505 1.00 0.00 H new ATOM 0 HA THR A 7 4.611 -2.129 4.306 1.00 0.00 H new ATOM 0 HB THR A 7 7.092 -1.354 2.792 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.437 -2.438 5.425 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.736 0.193 4.538 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.305 0.730 3.626 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.116 0.049 5.260 1.00 0.00 H new ATOM 129 N CYS A 8 3.542 -0.038 3.633 1.00 0.00 N ATOM 130 CA CYS A 8 2.706 1.067 3.195 1.00 0.00 C ATOM 131 C CYS A 8 3.554 2.341 3.198 1.00 0.00 C ATOM 132 O CYS A 8 4.219 2.648 4.185 1.00 0.00 O ATOM 133 CB CYS A 8 1.457 1.213 4.066 1.00 0.00 C ATOM 134 SG CYS A 8 0.482 2.664 3.525 1.00 0.00 S ATOM 0 H CYS A 8 3.559 -0.182 4.643 1.00 0.00 H new ATOM 0 HA CYS A 8 2.344 0.873 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.849 0.311 3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.744 1.327 5.111 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.625 2.721 4.205 1.00 0.00 H new ATOM 139 N SER A 9 3.588 3.013 2.049 1.00 0.00 N ATOM 140 CA SER A 9 4.223 4.346 1.900 1.00 0.00 C ATOM 141 C SER A 9 3.413 5.538 2.454 1.00 0.00 C ATOM 142 O SER A 9 3.633 6.688 2.078 1.00 0.00 O ATOM 143 CB SER A 9 4.571 4.600 0.427 1.00 0.00 C ATOM 144 OG SER A 9 5.627 3.731 0.008 1.00 0.00 O ATOM 0 H SER A 9 3.178 2.658 1.185 1.00 0.00 H new ATOM 0 HA SER A 9 5.119 4.297 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.690 4.439 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.871 5.639 0.291 1.00 0.00 H new ATOM 0 HG SER A 9 5.838 3.902 -0.934 1.00 0.00 H new ATOM 150 N PHE A 10 2.491 5.240 3.368 1.00 0.00 N ATOM 151 CA PHE A 10 1.656 6.255 4.044 1.00 0.00 C ATOM 152 C PHE A 10 1.781 6.248 5.578 1.00 0.00 C ATOM 153 O PHE A 10 1.971 7.300 6.183 1.00 0.00 O ATOM 154 CB PHE A 10 0.184 6.057 3.669 1.00 0.00 C ATOM 155 CG PHE A 10 -0.450 7.322 3.092 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.634 8.447 3.887 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.894 7.312 1.777 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.274 9.564 3.364 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.534 8.430 1.255 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.726 9.555 2.048 1.00 0.00 C ATOM 0 H PHE A 10 2.294 4.285 3.668 1.00 0.00 H new ATOM 0 HA PHE A 10 2.026 7.220 3.698 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.104 5.250 2.941 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.374 5.746 4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.281 8.453 4.908 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.743 6.438 1.161 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.421 10.439 3.979 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.882 8.424 0.233 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.226 10.422 1.643 1.00 0.00 H new ATOM 170 N CYS A 11 1.733 5.054 6.170 1.00 0.00 N ATOM 171 CA CYS A 11 1.769 4.879 7.611 1.00 0.00 C ATOM 172 C CYS A 11 2.958 3.979 7.959 1.00 0.00 C ATOM 173 O CYS A 11 3.178 3.656 9.124 1.00 0.00 O ATOM 174 CB CYS A 11 0.451 4.313 8.147 1.00 0.00 C ATOM 175 SG CYS A 11 0.295 2.549 7.691 1.00 0.00 S ATOM 0 H CYS A 11 1.668 4.177 5.653 1.00 0.00 H new ATOM 0 HA CYS A 11 1.895 5.849 8.092 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.413 4.421 9.231 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.388 4.878 7.741 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.400 1.927 8.596 1.00 0.00 H new ATOM 180 N LYS A 12 3.832 3.667 6.995 1.00 0.00 N ATOM 181 CA LYS A 12 4.970 2.727 7.124 1.00 0.00 C ATOM 182 C LYS A 12 4.689 1.363 7.809 1.00 0.00 C ATOM 183 O LYS A 12 5.469 0.845 8.606 1.00 0.00 O ATOM 184 CB LYS A 12 6.194 3.458 7.697 1.00 0.00 C ATOM 185 CG LYS A 12 7.485 2.987 7.015 1.00 0.00 C ATOM 186 CD LYS A 12 7.584 3.464 5.557 1.00 0.00 C ATOM 187 CE LYS A 12 8.271 4.826 5.416 1.00 0.00 C ATOM 188 NZ LYS A 12 9.726 4.692 5.590 1.00 0.00 N ATOM 0 H LYS A 12 3.770 4.075 6.062 1.00 0.00 H new ATOM 0 HA LYS A 12 5.184 2.403 6.105 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.077 4.533 7.560 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.259 3.279 8.770 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.344 3.357 7.575 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.531 1.898 7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.134 2.724 4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.582 3.523 5.131 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.054 5.249 4.435 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.873 5.519 6.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.186 5.599 5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.935 4.422 6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.087 3.959 4.946 1.00 0.00 H new ATOM 202 N ARG A 13 3.564 0.768 7.422 1.00 0.00 N ATOM 203 CA ARG A 13 3.122 -0.569 7.876 1.00 0.00 C ATOM 204 C ARG A 13 3.893 -1.744 7.241 1.00 0.00 C ATOM 205 O ARG A 13 4.508 -1.591 6.190 1.00 0.00 O ATOM 206 CB ARG A 13 1.633 -0.701 7.569 1.00 0.00 C ATOM 207 CG ARG A 13 0.773 -0.697 8.831 1.00 0.00 C ATOM 208 CD ARG A 13 0.646 -2.088 9.448 1.00 0.00 C ATOM 209 NE ARG A 13 -0.198 -1.962 10.648 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.974 -2.903 11.188 1.00 0.00 C ATOM 211 NH1 ARG A 13 -1.216 -4.064 10.592 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.626 -2.633 12.309 1.00 0.00 N ATOM 0 H ARG A 13 2.912 1.203 6.769 1.00 0.00 H new ATOM 0 HA ARG A 13 3.328 -0.633 8.944 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.325 0.119 6.921 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.459 -1.625 7.018 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.208 -0.016 9.562 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.220 -0.316 8.591 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.201 -2.784 8.737 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.628 -2.483 9.709 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.188 -1.057 11.117 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.801 -4.266 9.682 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.816 -4.754 11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.531 -1.716 12.746 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.224 -3.342 12.735 1.00 0.00 H new ATOM 226 N GLU A 14 3.806 -2.904 7.883 1.00 0.00 N ATOM 227 CA GLU A 14 4.473 -4.145 7.425 1.00 0.00 C ATOM 228 C GLU A 14 3.501 -5.328 7.244 1.00 0.00 C ATOM 229 O GLU A 14 2.704 -5.623 8.132 1.00 0.00 O ATOM 230 CB GLU A 14 5.623 -4.546 8.362 1.00 0.00 C ATOM 231 CG GLU A 14 5.218 -4.664 9.840 1.00 0.00 C ATOM 232 CD GLU A 14 6.039 -5.736 10.556 1.00 0.00 C ATOM 233 OE1 GLU A 14 7.134 -5.392 11.051 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.557 -6.891 10.573 1.00 0.00 O ATOM 0 H GLU A 14 3.270 -3.024 8.743 1.00 0.00 H new ATOM 0 HA GLU A 14 4.881 -3.911 6.442 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.030 -5.501 8.031 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.423 -3.810 8.273 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.359 -3.703 10.336 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.158 -4.907 9.911 1.00 0.00 H new ATOM 241 N PHE A 15 3.637 -5.983 6.094 1.00 0.00 N ATOM 242 CA PHE A 15 2.832 -7.163 5.679 1.00 0.00 C ATOM 243 C PHE A 15 3.303 -7.849 4.385 1.00 0.00 C ATOM 244 O PHE A 15 2.948 -7.470 3.274 1.00 0.00 O ATOM 245 CB PHE A 15 1.329 -6.839 5.559 1.00 0.00 C ATOM 246 CG PHE A 15 0.982 -5.429 5.052 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.707 -4.811 4.034 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.219 -4.640 5.900 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.753 -3.432 3.922 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.251 -3.260 5.788 1.00 0.00 C ATOM 251 CZ PHE A 15 1.036 -2.654 4.815 1.00 0.00 C ATOM 0 H PHE A 15 4.327 -5.711 5.394 1.00 0.00 H new ATOM 0 HA PHE A 15 2.994 -7.871 6.492 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.873 -7.567 4.888 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.869 -6.975 6.538 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.242 -5.419 3.320 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.403 -5.104 6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.343 -2.967 3.145 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.337 -2.652 6.460 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.087 -1.577 4.755 1.00 0.00 H new ATOM 261 N ARG A 16 4.081 -8.918 4.526 1.00 0.00 N ATOM 262 CA ARG A 16 4.425 -9.786 3.369 1.00 0.00 C ATOM 263 C ARG A 16 3.167 -10.363 2.671 1.00 0.00 C ATOM 264 O ARG A 16 3.133 -10.517 1.451 1.00 0.00 O ATOM 265 CB ARG A 16 5.372 -10.893 3.845 1.00 0.00 C ATOM 266 CG ARG A 16 5.917 -11.742 2.691 1.00 0.00 C ATOM 267 CD ARG A 16 6.771 -12.895 3.216 1.00 0.00 C ATOM 268 NE ARG A 16 6.921 -13.899 2.150 1.00 0.00 N ATOM 269 CZ ARG A 16 8.029 -14.556 1.803 1.00 0.00 C ATOM 270 NH1 ARG A 16 9.228 -14.242 2.274 1.00 0.00 N ATOM 271 NH2 ARG A 16 7.962 -15.488 0.865 1.00 0.00 N ATOM 0 H ARG A 16 4.489 -9.214 5.413 1.00 0.00 H new ATOM 0 HA ARG A 16 4.928 -9.182 2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.205 -10.445 4.386 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.846 -11.538 4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.089 -12.137 2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.512 -11.118 2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.749 -12.528 3.529 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.303 -13.343 4.093 1.00 0.00 H new ATOM 0 HE ARG A 16 6.081 -14.118 1.615 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.331 -13.469 2.931 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.047 -14.774 1.979 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.070 -15.697 0.416 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.802 -15.997 0.591 1.00 0.00 H new ATOM 285 N SER A 17 2.106 -10.559 3.453 1.00 0.00 N ATOM 286 CA SER A 17 0.815 -11.117 3.003 1.00 0.00 C ATOM 287 C SER A 17 -0.110 -10.097 2.321 1.00 0.00 C ATOM 288 O SER A 17 -0.629 -9.158 2.929 1.00 0.00 O ATOM 289 CB SER A 17 0.101 -11.781 4.191 1.00 0.00 C ATOM 290 OG SER A 17 0.017 -10.877 5.298 1.00 0.00 O ATOM 0 H SER A 17 2.113 -10.330 4.447 1.00 0.00 H new ATOM 0 HA SER A 17 1.048 -11.855 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.900 -12.093 3.893 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.639 -12.681 4.489 1.00 0.00 H new ATOM 0 HG SER A 17 -0.250 -9.990 4.977 1.00 0.00 H new ATOM 296 N ALA A 18 -0.437 -10.420 1.070 1.00 0.00 N ATOM 297 CA ALA A 18 -1.408 -9.667 0.241 1.00 0.00 C ATOM 298 C ALA A 18 -2.781 -9.445 0.909 1.00 0.00 C ATOM 299 O ALA A 18 -3.329 -8.345 0.826 1.00 0.00 O ATOM 300 CB ALA A 18 -1.597 -10.380 -1.099 1.00 0.00 C ATOM 0 H ALA A 18 -0.034 -11.223 0.587 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.980 -8.674 0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.311 -9.826 -1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.641 -10.435 -1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.974 -11.388 -0.925 1.00 0.00 H new ATOM 306 N GLN A 19 -3.195 -10.430 1.713 1.00 0.00 N ATOM 307 CA GLN A 19 -4.409 -10.408 2.557 1.00 0.00 C ATOM 308 C GLN A 19 -4.499 -9.135 3.422 1.00 0.00 C ATOM 309 O GLN A 19 -5.522 -8.453 3.435 1.00 0.00 O ATOM 310 CB GLN A 19 -4.357 -11.619 3.497 1.00 0.00 C ATOM 311 CG GLN A 19 -5.709 -12.327 3.628 1.00 0.00 C ATOM 312 CD GLN A 19 -5.914 -13.323 2.483 1.00 0.00 C ATOM 313 OE1 GLN A 19 -6.204 -12.979 1.348 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.647 -14.585 2.749 1.00 0.00 N ATOM 0 H GLN A 19 -2.676 -11.304 1.802 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.278 -10.431 1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.615 -12.328 3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.025 -11.294 4.483 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.760 -12.849 4.584 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.512 -11.590 3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.405 -14.866 3.699 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.682 -15.282 2.005 1.00 0.00 H new ATOM 323 N ALA A 20 -3.354 -8.764 3.992 1.00 0.00 N ATOM 324 CA ALA A 20 -3.215 -7.579 4.854 1.00 0.00 C ATOM 325 C ALA A 20 -2.811 -6.309 4.088 1.00 0.00 C ATOM 326 O ALA A 20 -3.152 -5.222 4.532 1.00 0.00 O ATOM 327 CB ALA A 20 -2.220 -7.883 5.976 1.00 0.00 C ATOM 0 H ALA A 20 -2.483 -9.280 3.870 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.198 -7.366 5.275 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.115 -7.007 6.616 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.584 -8.723 6.567 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.251 -8.136 5.545 1.00 0.00 H new ATOM 333 N LEU A 21 -2.162 -6.452 2.931 1.00 0.00 N ATOM 334 CA LEU A 21 -1.762 -5.319 2.066 1.00 0.00 C ATOM 335 C LEU A 21 -2.979 -4.630 1.410 1.00 0.00 C ATOM 336 O LEU A 21 -3.260 -3.465 1.691 1.00 0.00 O ATOM 337 CB LEU A 21 -0.810 -5.819 0.970 1.00 0.00 C ATOM 338 CG LEU A 21 0.309 -4.870 0.499 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.766 -5.342 -0.881 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.034 -3.374 0.461 1.00 0.00 C ATOM 0 H LEU A 21 -1.893 -7.362 2.557 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.263 -4.584 2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.342 -6.737 1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.411 -6.085 0.100 1.00 0.00 H new ATOM 0 HG LEU A 21 1.096 -4.930 1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.560 -4.690 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.139 -6.364 -0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.075 -5.310 -1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.832 -2.811 0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.870 -3.210 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.308 -3.038 1.461 1.00 0.00 H new ATOM 352 N GLY A 22 -3.741 -5.403 0.616 1.00 0.00 N ATOM 353 CA GLY A 22 -4.899 -4.898 -0.156 1.00 0.00 C ATOM 354 C GLY A 22 -5.952 -4.214 0.732 1.00 0.00 C ATOM 355 O GLY A 22 -6.264 -3.036 0.553 1.00 0.00 O ATOM 0 H GLY A 22 -3.573 -6.401 0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.549 -4.191 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.363 -5.727 -0.690 1.00 0.00 H new ATOM 359 N GLY A 23 -6.328 -4.937 1.795 1.00 0.00 N ATOM 360 CA GLY A 23 -7.231 -4.420 2.845 1.00 0.00 C ATOM 361 C GLY A 23 -6.701 -3.159 3.552 1.00 0.00 C ATOM 362 O GLY A 23 -7.475 -2.254 3.857 1.00 0.00 O ATOM 0 H GLY A 23 -6.018 -5.895 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.200 -4.196 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.394 -5.201 3.588 1.00 0.00 H new ATOM 366 N HIS A 24 -5.375 -3.045 3.660 1.00 0.00 N ATOM 367 CA HIS A 24 -4.754 -1.984 4.437 1.00 0.00 C ATOM 368 C HIS A 24 -4.875 -0.659 3.683 1.00 0.00 C ATOM 369 O HIS A 24 -5.012 0.398 4.297 1.00 0.00 O ATOM 370 CB HIS A 24 -3.308 -2.339 4.785 1.00 0.00 C ATOM 371 CG HIS A 24 -2.492 -1.173 5.286 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.778 -0.513 6.470 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.398 -0.555 4.755 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.889 0.456 6.633 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.036 0.428 5.568 1.00 0.00 N ATOM 0 H HIS A 24 -4.713 -3.681 3.215 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.276 -1.871 5.387 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.310 -3.121 5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.824 -2.754 3.901 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.543 -0.735 7.108 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.909 -0.821 3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.847 1.146 7.463 1.00 0.00 H new ATOM 383 N MET A 25 -4.711 -0.731 2.362 1.00 0.00 N ATOM 384 CA MET A 25 -4.927 0.417 1.462 1.00 0.00 C ATOM 385 C MET A 25 -6.358 0.976 1.509 1.00 0.00 C ATOM 386 O MET A 25 -6.526 2.192 1.517 1.00 0.00 O ATOM 387 CB MET A 25 -4.541 0.049 0.028 1.00 0.00 C ATOM 388 CG MET A 25 -3.468 1.012 -0.488 1.00 0.00 C ATOM 389 SD MET A 25 -4.020 2.757 -0.559 1.00 0.00 S ATOM 390 CE MET A 25 -2.540 3.568 0.007 1.00 0.00 C ATOM 0 H MET A 25 -4.425 -1.583 1.880 1.00 0.00 H new ATOM 0 HA MET A 25 -4.279 1.215 1.823 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.169 -0.975 -0.006 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.419 0.091 -0.616 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.591 0.943 0.155 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.158 0.697 -1.484 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.700 4.646 0.026 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.296 3.220 1.011 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.717 3.335 -0.668 1.00 0.00 H new ATOM 400 N ASN A 26 -7.341 0.096 1.717 1.00 0.00 N ATOM 401 CA ASN A 26 -8.762 0.478 1.890 1.00 0.00 C ATOM 402 C ASN A 26 -8.965 1.448 3.072 1.00 0.00 C ATOM 403 O ASN A 26 -9.541 2.522 2.893 1.00 0.00 O ATOM 404 CB ASN A 26 -9.607 -0.791 2.069 1.00 0.00 C ATOM 405 CG ASN A 26 -11.126 -0.559 2.105 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.652 0.436 2.575 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.879 -1.549 1.679 1.00 0.00 N ATOM 0 H ASN A 26 -7.182 -0.910 1.772 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.085 1.010 0.995 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.379 -1.479 1.255 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.307 -1.282 2.995 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.895 -1.481 1.743 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.447 -2.385 1.285 1.00 0.00 H new ATOM 414 N VAL A 27 -8.321 1.154 4.208 1.00 0.00 N ATOM 415 CA VAL A 27 -8.376 2.052 5.382 1.00 0.00 C ATOM 416 C VAL A 27 -7.812 3.460 5.082 1.00 0.00 C ATOM 417 O VAL A 27 -8.294 4.440 5.655 1.00 0.00 O ATOM 418 CB VAL A 27 -7.806 1.396 6.660 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.282 1.462 6.821 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.510 1.956 7.900 1.00 0.00 C ATOM 0 H VAL A 27 -7.760 0.313 4.345 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.431 2.217 5.602 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.017 0.332 6.548 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.993 0.972 7.751 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.805 0.957 5.981 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.964 2.504 6.846 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.100 1.486 8.794 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.354 3.033 7.952 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.578 1.747 7.838 1.00 0.00 H new ATOM 430 N HIS A 28 -6.902 3.554 4.104 1.00 0.00 N ATOM 431 CA HIS A 28 -6.359 4.836 3.688 1.00 0.00 C ATOM 432 C HIS A 28 -7.310 5.498 2.690 1.00 0.00 C ATOM 433 O HIS A 28 -6.925 5.783 1.556 1.00 0.00 O ATOM 434 CB HIS A 28 -4.940 4.673 3.137 1.00 0.00 C ATOM 435 CG HIS A 28 -3.949 4.140 4.146 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.481 4.894 5.208 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.343 2.922 4.241 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.631 4.152 5.903 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.546 2.933 5.302 1.00 0.00 N ATOM 0 H HIS A 28 -6.532 2.753 3.592 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.277 5.497 4.551 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.969 4.000 2.280 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.589 5.638 2.773 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.745 5.856 5.420 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.487 2.090 3.567 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.099 4.460 6.791 1.00 0.00 H new