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 173:sc= 0.347 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -3.67! USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.34! C(o=-12!,f=-12!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.08 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= 0.018 USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.0109 (180deg=-0.206) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.3) 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 8.596 -8.849 1.462 1.00 0.00 N ATOM 84 CA SER A 5 7.440 -8.243 2.169 1.00 0.00 C ATOM 85 C SER A 5 6.894 -6.985 1.463 1.00 0.00 C ATOM 86 O SER A 5 7.316 -6.656 0.355 1.00 0.00 O ATOM 87 CB SER A 5 7.758 -7.948 3.648 1.00 0.00 C ATOM 88 OG SER A 5 8.659 -6.847 3.803 1.00 0.00 O ATOM 0 HA SER A 5 6.650 -8.993 2.137 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.831 -7.733 4.180 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.191 -8.836 4.108 1.00 0.00 H new ATOM 0 HG SER A 5 8.830 -6.696 4.756 1.00 0.00 H new ATOM 94 N TYR A 6 5.782 -6.482 1.983 1.00 0.00 N ATOM 95 CA TYR A 6 5.233 -5.172 1.583 1.00 0.00 C ATOM 96 C TYR A 6 5.091 -4.225 2.780 1.00 0.00 C ATOM 97 O TYR A 6 4.855 -4.634 3.918 1.00 0.00 O ATOM 98 CB TYR A 6 3.875 -5.336 0.906 1.00 0.00 C ATOM 99 CG TYR A 6 3.985 -5.983 -0.474 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.159 -5.169 -1.587 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.773 -7.346 -0.631 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.102 -5.713 -2.863 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.718 -7.893 -1.906 1.00 0.00 C ATOM 104 CZ TYR A 6 3.889 -7.079 -3.019 1.00 0.00 C ATOM 105 OH TYR A 6 3.869 -7.623 -4.261 1.00 0.00 O ATOM 0 H TYR A 6 5.229 -6.961 2.693 1.00 0.00 H new ATOM 0 HA TYR A 6 5.940 -4.735 0.878 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.228 -5.944 1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.400 -4.360 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.339 -4.112 -1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.651 -7.979 0.236 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.222 -5.080 -3.729 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.542 -8.951 -2.033 1.00 0.00 H new ATOM 0 HH TYR A 6 3.710 -8.588 -4.193 1.00 0.00 H new ATOM 115 N THR A 7 5.284 -2.954 2.457 1.00 0.00 N ATOM 116 CA THR A 7 5.158 -1.824 3.398 1.00 0.00 C ATOM 117 C THR A 7 4.229 -0.768 2.786 1.00 0.00 C ATOM 118 O THR A 7 4.270 -0.535 1.578 1.00 0.00 O ATOM 119 CB THR A 7 6.562 -1.263 3.698 1.00 0.00 C ATOM 120 OG1 THR A 7 7.341 -2.310 4.281 1.00 0.00 O ATOM 121 CG2 THR A 7 6.582 -0.052 4.641 1.00 0.00 C ATOM 0 H THR A 7 5.539 -2.661 1.514 1.00 0.00 H new ATOM 0 HA THR A 7 4.720 -2.146 4.343 1.00 0.00 H new ATOM 0 HB THR A 7 6.966 -0.910 2.749 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.241 -1.977 4.479 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.611 0.273 4.794 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.006 0.762 4.200 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.143 -0.330 5.599 1.00 0.00 H new ATOM 129 N CYS A 8 3.445 -0.109 3.641 1.00 0.00 N ATOM 130 CA CYS A 8 2.623 1.003 3.198 1.00 0.00 C ATOM 131 C CYS A 8 3.493 2.262 3.163 1.00 0.00 C ATOM 132 O CYS A 8 4.226 2.541 4.111 1.00 0.00 O ATOM 133 CB CYS A 8 1.391 1.185 4.088 1.00 0.00 C ATOM 134 SG CYS A 8 0.468 2.682 3.581 1.00 0.00 S ATOM 0 H CYS A 8 3.366 -0.328 4.634 1.00 0.00 H new ATOM 0 HA CYS A 8 2.241 0.800 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.747 0.309 4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.695 1.271 5.131 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.648 2.749 4.244 1.00 0.00 H new ATOM 139 N SER A 9 3.419 2.977 2.045 1.00 0.00 N ATOM 140 CA SER A 9 4.117 4.268 1.851 1.00 0.00 C ATOM 141 C SER A 9 3.412 5.492 2.474 1.00 0.00 C ATOM 142 O SER A 9 3.791 6.634 2.223 1.00 0.00 O ATOM 143 CB SER A 9 4.344 4.493 0.352 1.00 0.00 C ATOM 144 OG SER A 9 3.114 4.325 -0.364 1.00 0.00 O ATOM 0 H SER A 9 2.872 2.685 1.235 1.00 0.00 H new ATOM 0 HA SER A 9 5.062 4.186 2.388 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.738 5.495 0.183 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.089 3.790 -0.020 1.00 0.00 H new ATOM 0 HG SER A 9 3.269 4.473 -1.320 1.00 0.00 H new ATOM 150 N PHE A 10 2.440 5.218 3.344 1.00 0.00 N ATOM 151 CA PHE A 10 1.670 6.247 4.072 1.00 0.00 C ATOM 152 C PHE A 10 1.856 6.201 5.598 1.00 0.00 C ATOM 153 O PHE A 10 2.070 7.239 6.221 1.00 0.00 O ATOM 154 CB PHE A 10 0.181 6.085 3.741 1.00 0.00 C ATOM 155 CG PHE A 10 -0.478 7.349 3.187 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.407 8.561 3.869 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.211 7.257 2.010 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.077 9.673 3.374 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.880 8.369 1.516 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.813 9.578 2.199 1.00 0.00 C ATOM 0 H PHE A 10 2.156 4.265 3.571 1.00 0.00 H new ATOM 0 HA PHE A 10 2.051 7.213 3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.067 5.281 3.014 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.349 5.777 4.642 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.167 8.636 4.780 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.260 6.318 1.478 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.026 10.613 3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.451 8.295 0.603 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.333 10.444 1.816 1.00 0.00 H new ATOM 170 N CYS A 11 1.719 5.008 6.181 1.00 0.00 N ATOM 171 CA CYS A 11 1.784 4.827 7.622 1.00 0.00 C ATOM 172 C CYS A 11 2.978 3.924 7.938 1.00 0.00 C ATOM 173 O CYS A 11 3.223 3.598 9.098 1.00 0.00 O ATOM 174 CB CYS A 11 0.477 4.261 8.182 1.00 0.00 C ATOM 175 SG CYS A 11 0.313 2.496 7.726 1.00 0.00 S ATOM 0 H CYS A 11 1.560 4.144 5.662 1.00 0.00 H new ATOM 0 HA CYS A 11 1.921 5.794 8.107 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.460 4.368 9.267 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.370 4.826 7.793 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.365 1.872 8.643 1.00 0.00 H new ATOM 180 N LYS A 12 3.830 3.587 6.960 1.00 0.00 N ATOM 181 CA LYS A 12 5.006 2.687 7.104 1.00 0.00 C ATOM 182 C LYS A 12 4.739 1.265 7.667 1.00 0.00 C ATOM 183 O LYS A 12 5.663 0.543 8.037 1.00 0.00 O ATOM 184 CB LYS A 12 6.109 3.386 7.912 1.00 0.00 C ATOM 185 CG LYS A 12 7.485 3.251 7.251 1.00 0.00 C ATOM 186 CD LYS A 12 7.748 4.334 6.194 1.00 0.00 C ATOM 187 CE LYS A 12 8.076 5.700 6.814 1.00 0.00 C ATOM 188 NZ LYS A 12 9.362 5.683 7.529 1.00 0.00 N ATOM 0 H LYS A 12 3.724 3.941 6.009 1.00 0.00 H new ATOM 0 HA LYS A 12 5.322 2.500 6.078 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.863 4.442 8.022 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.147 2.961 8.915 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.258 3.303 8.018 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.564 2.269 6.785 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.575 4.021 5.557 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.871 4.431 5.554 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.106 6.457 6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.281 5.986 7.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.671 6.659 7.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.250 5.180 8.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.075 5.197 6.949 1.00 0.00 H new ATOM 202 N ARG A 13 3.489 0.814 7.565 1.00 0.00 N ATOM 203 CA ARG A 13 3.041 -0.530 8.000 1.00 0.00 C ATOM 204 C ARG A 13 3.749 -1.670 7.249 1.00 0.00 C ATOM 205 O ARG A 13 4.039 -1.539 6.066 1.00 0.00 O ATOM 206 CB ARG A 13 1.546 -0.640 7.725 1.00 0.00 C ATOM 207 CG ARG A 13 0.689 -0.849 8.972 1.00 0.00 C ATOM 208 CD ARG A 13 0.704 -2.298 9.458 1.00 0.00 C ATOM 209 NE ARG A 13 -0.432 -2.462 10.379 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.833 -3.592 10.962 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.187 -4.742 10.815 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.910 -3.577 11.732 1.00 0.00 N ATOM 0 H ARG A 13 2.735 1.377 7.171 1.00 0.00 H new ATOM 0 HA ARG A 13 3.281 -0.633 9.058 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.214 0.267 7.219 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.375 -1.469 7.038 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.049 -0.198 9.769 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.338 -0.552 8.757 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.619 -2.986 8.617 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.643 -2.525 9.962 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.970 -1.622 10.594 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.652 -4.785 10.237 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.530 -5.583 11.280 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.423 -2.707 11.874 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.226 -4.435 12.183 1.00 0.00 H new ATOM 226 N GLU A 14 3.855 -2.818 7.911 1.00 0.00 N ATOM 227 CA GLU A 14 4.531 -4.006 7.350 1.00 0.00 C ATOM 228 C GLU A 14 3.611 -5.235 7.271 1.00 0.00 C ATOM 229 O GLU A 14 2.868 -5.524 8.210 1.00 0.00 O ATOM 230 CB GLU A 14 5.831 -4.294 8.124 1.00 0.00 C ATOM 231 CG GLU A 14 5.655 -4.602 9.622 1.00 0.00 C ATOM 232 CD GLU A 14 5.507 -6.089 9.985 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.258 -6.920 9.080 1.00 0.00 O ATOM 234 OE2 GLU A 14 5.734 -6.384 11.177 1.00 0.00 O ATOM 0 H GLU A 14 3.480 -2.961 8.849 1.00 0.00 H new ATOM 0 HA GLU A 14 4.794 -3.779 6.317 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.334 -5.139 7.654 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.492 -3.433 8.023 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.513 -4.199 10.160 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.775 -4.070 9.982 1.00 0.00 H new ATOM 241 N PHE A 15 3.692 -5.900 6.122 1.00 0.00 N ATOM 242 CA PHE A 15 2.946 -7.138 5.789 1.00 0.00 C ATOM 243 C PHE A 15 3.451 -7.823 4.511 1.00 0.00 C ATOM 244 O PHE A 15 3.453 -7.250 3.426 1.00 0.00 O ATOM 245 CB PHE A 15 1.426 -6.910 5.664 1.00 0.00 C ATOM 246 CG PHE A 15 0.992 -5.537 5.128 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.593 -4.976 4.002 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.344 -4.703 6.028 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.655 -3.600 3.844 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.375 -3.328 5.856 1.00 0.00 C ATOM 251 CZ PHE A 15 1.060 -2.772 4.785 1.00 0.00 C ATOM 0 H PHE A 15 4.297 -5.591 5.361 1.00 0.00 H new ATOM 0 HA PHE A 15 3.135 -7.797 6.636 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.016 -7.679 5.010 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.975 -7.053 6.646 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.015 -5.620 3.245 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.187 -5.128 6.867 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.164 -3.174 2.992 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.136 -2.687 6.559 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.130 -1.699 4.684 1.00 0.00 H new ATOM 261 N ARG A 16 4.027 -9.007 4.673 1.00 0.00 N ATOM 262 CA ARG A 16 4.360 -9.861 3.509 1.00 0.00 C ATOM 263 C ARG A 16 3.099 -10.392 2.792 1.00 0.00 C ATOM 264 O ARG A 16 3.038 -10.436 1.563 1.00 0.00 O ATOM 265 CB ARG A 16 5.292 -10.997 3.950 1.00 0.00 C ATOM 266 CG ARG A 16 5.898 -11.728 2.749 1.00 0.00 C ATOM 267 CD ARG A 16 6.926 -12.773 3.180 1.00 0.00 C ATOM 268 NE ARG A 16 7.332 -13.589 2.019 1.00 0.00 N ATOM 269 CZ ARG A 16 6.626 -14.571 1.446 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.515 -15.053 1.986 1.00 0.00 N ATOM 271 NH2 ARG A 16 7.098 -15.181 0.371 1.00 0.00 N ATOM 0 H ARG A 16 4.276 -9.405 5.579 1.00 0.00 H new ATOM 0 HA ARG A 16 4.883 -9.248 2.775 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.091 -10.592 4.571 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.737 -11.705 4.566 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.104 -12.212 2.180 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.371 -11.005 2.085 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.798 -12.281 3.612 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.504 -13.413 3.955 1.00 0.00 H new ATOM 0 HE ARG A 16 8.244 -13.383 1.612 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.171 -14.675 2.869 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.004 -15.802 1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.998 -14.903 -0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.562 -15.930 -0.067 1.00 0.00 H new ATOM 285 N SER A 17 2.062 -10.668 3.580 1.00 0.00 N ATOM 286 CA SER A 17 0.776 -11.225 3.114 1.00 0.00 C ATOM 287 C SER A 17 -0.119 -10.202 2.397 1.00 0.00 C ATOM 288 O SER A 17 -0.652 -9.266 2.992 1.00 0.00 O ATOM 289 CB SER A 17 0.033 -11.874 4.292 1.00 0.00 C ATOM 290 OG SER A 17 -0.024 -10.976 5.406 1.00 0.00 O ATOM 0 H SER A 17 2.085 -10.510 4.587 1.00 0.00 H new ATOM 0 HA SER A 17 1.014 -11.980 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.977 -12.148 3.986 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.538 -12.795 4.585 1.00 0.00 H new ATOM 0 HG SER A 17 -0.502 -11.404 6.147 1.00 0.00 H new ATOM 296 N ALA A 18 -0.333 -10.472 1.110 1.00 0.00 N ATOM 297 CA ALA A 18 -1.222 -9.679 0.230 1.00 0.00 C ATOM 298 C ALA A 18 -2.614 -9.359 0.806 1.00 0.00 C ATOM 299 O ALA A 18 -3.092 -8.234 0.660 1.00 0.00 O ATOM 300 CB ALA A 18 -1.371 -10.398 -1.116 1.00 0.00 C ATOM 0 H ALA A 18 0.108 -11.258 0.632 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.735 -8.710 0.120 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.025 -9.818 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.392 -10.502 -1.583 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.803 -11.386 -0.955 1.00 0.00 H new ATOM 306 N GLN A 19 -3.184 -10.306 1.558 1.00 0.00 N ATOM 307 CA GLN A 19 -4.452 -10.120 2.300 1.00 0.00 C ATOM 308 C GLN A 19 -4.457 -8.898 3.240 1.00 0.00 C ATOM 309 O GLN A 19 -5.238 -7.968 3.026 1.00 0.00 O ATOM 310 CB GLN A 19 -4.875 -11.422 3.012 1.00 0.00 C ATOM 311 CG GLN A 19 -3.802 -12.128 3.860 1.00 0.00 C ATOM 312 CD GLN A 19 -4.011 -12.000 5.375 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.290 -10.946 5.925 1.00 0.00 O ATOM 314 NE2 GLN A 19 -3.746 -13.064 6.099 1.00 0.00 N ATOM 0 H GLN A 19 -2.780 -11.235 1.675 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.211 -9.888 1.553 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.724 -11.196 3.657 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.227 -12.124 2.256 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.784 -13.185 3.595 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.825 -11.718 3.604 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.513 -13.946 5.643 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.774 -13.008 7.117 1.00 0.00 H new ATOM 323 N ALA A 20 -3.376 -8.778 4.010 1.00 0.00 N ATOM 324 CA ALA A 20 -3.143 -7.652 4.931 1.00 0.00 C ATOM 325 C ALA A 20 -2.749 -6.349 4.213 1.00 0.00 C ATOM 326 O ALA A 20 -3.041 -5.272 4.717 1.00 0.00 O ATOM 327 CB ALA A 20 -2.083 -8.054 5.960 1.00 0.00 C ATOM 0 H ALA A 20 -2.624 -9.467 4.016 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.087 -7.437 5.432 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.907 -7.224 6.644 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.432 -8.920 6.522 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.155 -8.305 5.447 1.00 0.00 H new ATOM 333 N LEU A 21 -2.143 -6.469 3.032 1.00 0.00 N ATOM 334 CA LEU A 21 -1.742 -5.335 2.170 1.00 0.00 C ATOM 335 C LEU A 21 -2.962 -4.659 1.509 1.00 0.00 C ATOM 336 O LEU A 21 -3.240 -3.486 1.761 1.00 0.00 O ATOM 337 CB LEU A 21 -0.794 -5.859 1.082 1.00 0.00 C ATOM 338 CG LEU A 21 0.215 -4.898 0.424 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.549 -5.459 -0.957 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.193 -3.422 0.313 1.00 0.00 C ATOM 0 H LEU A 21 -1.907 -7.376 2.630 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.246 -4.587 2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.226 -6.683 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.410 -6.279 0.287 1.00 0.00 H new ATOM 0 HG LEU A 21 1.073 -4.862 1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.263 -4.802 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.983 -6.453 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.361 -5.523 -1.554 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.606 -2.859 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.103 -3.340 -0.281 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.372 -3.018 1.309 1.00 0.00 H new ATOM 352 N GLY A 22 -3.702 -5.434 0.697 1.00 0.00 N ATOM 353 CA GLY A 22 -4.841 -4.939 -0.110 1.00 0.00 C ATOM 354 C GLY A 22 -5.906 -4.225 0.738 1.00 0.00 C ATOM 355 O GLY A 22 -6.165 -3.035 0.548 1.00 0.00 O ATOM 0 H GLY A 22 -3.528 -6.432 0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.470 -4.253 -0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.301 -5.777 -0.633 1.00 0.00 H new ATOM 359 N GLY A 23 -6.330 -4.934 1.793 1.00 0.00 N ATOM 360 CA GLY A 23 -7.256 -4.388 2.807 1.00 0.00 C ATOM 361 C GLY A 23 -6.715 -3.135 3.521 1.00 0.00 C ATOM 362 O GLY A 23 -7.473 -2.209 3.805 1.00 0.00 O ATOM 0 H GLY A 23 -6.045 -5.897 1.971 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.204 -4.143 2.328 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.464 -5.158 3.550 1.00 0.00 H new ATOM 366 N HIS A 24 -5.390 -3.046 3.652 1.00 0.00 N ATOM 367 CA HIS A 24 -4.767 -1.995 4.440 1.00 0.00 C ATOM 368 C HIS A 24 -4.882 -0.660 3.701 1.00 0.00 C ATOM 369 O HIS A 24 -5.015 0.390 4.325 1.00 0.00 O ATOM 370 CB HIS A 24 -3.322 -2.360 4.785 1.00 0.00 C ATOM 371 CG HIS A 24 -2.499 -1.201 5.292 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.786 -0.534 6.469 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.395 -0.592 4.767 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.891 0.427 6.638 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.030 0.389 5.579 1.00 0.00 N ATOM 0 H HIS A 24 -4.731 -3.693 3.219 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.291 -1.889 5.390 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.327 -3.146 5.540 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.841 -2.773 3.898 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.558 -0.747 7.101 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.903 -0.864 3.845 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.849 1.118 7.467 1.00 0.00 H new ATOM 383 N MET A 25 -4.651 -0.712 2.387 1.00 0.00 N ATOM 384 CA MET A 25 -4.806 0.462 1.508 1.00 0.00 C ATOM 385 C MET A 25 -6.244 1.010 1.512 1.00 0.00 C ATOM 386 O MET A 25 -6.430 2.223 1.567 1.00 0.00 O ATOM 387 CB MET A 25 -4.359 0.127 0.084 1.00 0.00 C ATOM 388 CG MET A 25 -3.443 1.230 -0.460 1.00 0.00 C ATOM 389 SD MET A 25 -4.230 2.881 -0.581 1.00 0.00 S ATOM 390 CE MET A 25 -2.796 3.915 -0.359 1.00 0.00 C ATOM 0 H MET A 25 -4.354 -1.558 1.901 1.00 0.00 H new ATOM 0 HA MET A 25 -4.165 1.249 1.905 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.834 -0.828 0.076 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.230 0.017 -0.562 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.566 1.306 0.182 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.090 0.937 -1.449 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.092 4.963 -0.404 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.344 3.707 0.611 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.073 3.708 -1.148 1.00 0.00 H new ATOM 400 N ASN A 26 -7.221 0.111 1.641 1.00 0.00 N ATOM 401 CA ASN A 26 -8.649 0.470 1.773 1.00 0.00 C ATOM 402 C ASN A 26 -8.938 1.372 2.993 1.00 0.00 C ATOM 403 O ASN A 26 -9.671 2.348 2.859 1.00 0.00 O ATOM 404 CB ASN A 26 -9.488 -0.815 1.792 1.00 0.00 C ATOM 405 CG ASN A 26 -10.994 -0.564 1.933 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.582 -0.701 2.995 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.648 -0.232 0.844 1.00 0.00 N ATOM 0 H ASN A 26 -7.051 -0.895 1.658 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.930 1.071 0.909 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.306 -1.371 0.873 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.154 -1.444 2.617 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.657 -0.086 0.880 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.147 -0.120 -0.038 1.00 0.00 H new ATOM 414 N VAL A 27 -8.283 1.104 4.126 1.00 0.00 N ATOM 415 CA VAL A 27 -8.401 1.976 5.318 1.00 0.00 C ATOM 416 C VAL A 27 -7.846 3.404 5.096 1.00 0.00 C ATOM 417 O VAL A 27 -8.307 4.350 5.733 1.00 0.00 O ATOM 418 CB VAL A 27 -7.884 1.280 6.600 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.372 1.356 6.835 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.657 1.779 7.823 1.00 0.00 C ATOM 0 H VAL A 27 -7.669 0.300 4.252 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.467 2.136 5.483 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.074 0.219 6.440 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.121 0.836 7.760 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.850 0.886 6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.068 2.400 6.911 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.283 1.281 8.718 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.523 2.856 7.924 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.717 1.556 7.700 1.00 0.00 H new ATOM 430 N HIS A 28 -6.899 3.552 4.164 1.00 0.00 N ATOM 431 CA HIS A 28 -6.353 4.836 3.764 1.00 0.00 C ATOM 432 C HIS A 28 -7.299 5.511 2.770 1.00 0.00 C ATOM 433 O HIS A 28 -6.914 5.803 1.638 1.00 0.00 O ATOM 434 CB HIS A 28 -4.933 4.677 3.217 1.00 0.00 C ATOM 435 CG HIS A 28 -3.947 4.125 4.218 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.472 4.866 5.289 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.350 2.903 4.301 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.630 4.108 5.977 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.555 2.894 5.364 1.00 0.00 N ATOM 0 H HIS A 28 -6.489 2.764 3.663 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.274 5.487 4.635 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.961 4.018 2.349 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.578 5.647 2.870 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.727 5.829 5.510 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.499 2.080 3.617 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.096 4.402 6.869 1.00 0.00 H new