USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 212 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= -4.36 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= -4.2! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.74 K(o=-20,f=-23) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 K(o=-20,f=-20) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -9.24! C(o=-20!,f=-22!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -148:sc= -0.0151 (180deg=-1.1) USER MOD Single : A 19 HIS : no HD1:sc= -0.362 X(o=-0.36,f=-0.049) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -91:sc= 0.0617 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.224 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.671 0.822 -3.996 1.00 0.00 N ATOM 103 CA LYS A 11 5.917 0.278 -2.666 1.00 0.00 C ATOM 104 C LYS A 11 5.080 -0.973 -2.426 1.00 0.00 C ATOM 105 O LYS A 11 3.850 -0.947 -2.483 1.00 0.00 O ATOM 106 CB LYS A 11 5.603 1.328 -1.597 1.00 0.00 C ATOM 107 CG LYS A 11 6.778 2.233 -1.269 1.00 0.00 C ATOM 108 CD LYS A 11 6.923 3.350 -2.289 1.00 0.00 C ATOM 109 CE LYS A 11 8.253 4.072 -2.139 1.00 0.00 C ATOM 110 NZ LYS A 11 8.298 5.324 -2.944 1.00 0.00 N ATOM 0 HA LYS A 11 6.971 0.006 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.767 1.940 -1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.280 0.822 -0.687 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.642 2.661 -0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.695 1.644 -1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.843 2.938 -3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.106 4.062 -2.170 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.421 4.309 -1.089 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.062 3.411 -2.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.220 5.787 -2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.163 5.095 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.542 5.966 -2.631 1.00 0.00 H new ATOM 124 N PRO A 12 5.759 -2.097 -2.150 1.00 0.00 N ATOM 125 CA PRO A 12 5.096 -3.379 -1.894 1.00 0.00 C ATOM 126 C PRO A 12 4.347 -3.390 -0.566 1.00 0.00 C ATOM 127 O PRO A 12 3.632 -4.342 -0.253 1.00 0.00 O ATOM 128 CB PRO A 12 6.257 -4.377 -1.861 1.00 0.00 C ATOM 129 CG PRO A 12 7.444 -3.565 -1.472 1.00 0.00 C ATOM 130 CD PRO A 12 7.225 -2.202 -2.067 1.00 0.00 C ATOM 0 HA PRO A 12 4.341 -3.605 -2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.072 -5.176 -1.143 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.401 -4.849 -2.833 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.539 -3.507 -0.388 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.364 -4.012 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.649 -1.417 -1.441 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.690 -2.113 -3.049 1.00 0.00 H new ATOM 138 N TYR A 13 4.515 -2.325 0.211 1.00 0.00 N ATOM 139 CA TYR A 13 3.855 -2.213 1.506 1.00 0.00 C ATOM 140 C TYR A 13 3.218 -0.837 1.676 1.00 0.00 C ATOM 141 O TYR A 13 3.907 0.153 1.924 1.00 0.00 O ATOM 142 CB TYR A 13 4.856 -2.467 2.635 1.00 0.00 C ATOM 143 CG TYR A 13 5.744 -3.668 2.398 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.287 -4.955 2.653 1.00 0.00 C ATOM 145 CD2 TYR A 13 7.039 -3.515 1.919 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.095 -6.055 2.438 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.854 -4.609 1.701 1.00 0.00 C ATOM 148 CZ TYR A 13 7.378 -5.876 1.963 1.00 0.00 C ATOM 149 OH TYR A 13 8.185 -6.969 1.747 1.00 0.00 O ATOM 0 H TYR A 13 5.102 -1.528 -0.034 1.00 0.00 H new ATOM 0 HA TYR A 13 3.068 -2.966 1.551 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.481 -1.583 2.761 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.311 -2.607 3.568 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.283 -5.098 3.026 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.415 -2.524 1.713 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.725 -7.049 2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.858 -4.472 1.328 1.00 0.00 H new ATOM 0 HH TYR A 13 9.056 -6.671 1.411 1.00 0.00 H new ATOM 159 N LYS A 14 1.898 -0.783 1.542 1.00 0.00 N ATOM 160 CA LYS A 14 1.164 0.469 1.682 1.00 0.00 C ATOM 161 C LYS A 14 0.029 0.326 2.691 1.00 0.00 C ATOM 162 O LYS A 14 -0.737 -0.638 2.646 1.00 0.00 O ATOM 163 CB LYS A 14 0.604 0.910 0.328 1.00 0.00 C ATOM 164 CG LYS A 14 -0.375 2.068 0.422 1.00 0.00 C ATOM 165 CD LYS A 14 -0.636 2.690 -0.940 1.00 0.00 C ATOM 166 CE LYS A 14 -1.750 1.965 -1.679 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.256 0.734 -2.356 1.00 0.00 N ATOM 0 H LYS A 14 1.313 -1.593 1.336 1.00 0.00 H new ATOM 0 HA LYS A 14 1.857 1.227 2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.431 1.196 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.107 0.062 -0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.315 1.717 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.020 2.825 1.099 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.903 3.740 -0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.276 2.661 -1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.540 1.701 -0.976 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.191 2.634 -2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.804 0.572 -3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.251 0.850 -2.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.368 -0.081 -1.720 1.00 0.00 H new ATOM 181 N CYS A 15 -0.074 1.290 3.599 1.00 0.00 N ATOM 182 CA CYS A 15 -1.116 1.272 4.619 1.00 0.00 C ATOM 183 C CYS A 15 -2.487 1.039 3.991 1.00 0.00 C ATOM 184 O CYS A 15 -2.716 1.380 2.831 1.00 0.00 O ATOM 185 CB CYS A 15 -1.117 2.587 5.400 1.00 0.00 C ATOM 186 SG CYS A 15 -1.549 2.406 7.161 1.00 0.00 S ATOM 0 H CYS A 15 0.552 2.094 3.650 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.905 0.451 5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.130 3.043 5.324 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.822 3.274 4.933 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.969 3.344 7.849 1.00 0.00 H new ATOM 191 N ASP A 16 -3.396 0.458 4.767 1.00 0.00 N ATOM 192 CA ASP A 16 -4.745 0.181 4.289 1.00 0.00 C ATOM 193 C ASP A 16 -5.763 1.083 4.980 1.00 0.00 C ATOM 194 O ASP A 16 -6.963 0.809 4.965 1.00 0.00 O ATOM 195 CB ASP A 16 -5.102 -1.287 4.526 1.00 0.00 C ATOM 196 CG ASP A 16 -6.171 -1.784 3.573 1.00 0.00 C ATOM 197 OD1 ASP A 16 -6.256 -1.251 2.447 1.00 0.00 O ATOM 198 OD2 ASP A 16 -6.922 -2.707 3.952 1.00 0.00 O ATOM 0 H ASP A 16 -3.223 0.170 5.730 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.773 0.385 3.219 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.207 -1.898 4.414 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.447 -1.413 5.552 1.00 0.00 H new ATOM 203 N VAL A 17 -5.275 2.161 5.587 1.00 0.00 N ATOM 204 CA VAL A 17 -6.141 3.103 6.285 1.00 0.00 C ATOM 205 C VAL A 17 -5.890 4.532 5.815 1.00 0.00 C ATOM 206 O VAL A 17 -6.821 5.326 5.681 1.00 0.00 O ATOM 207 CB VAL A 17 -5.936 3.032 7.809 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.479 2.748 8.139 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.399 4.322 8.470 1.00 0.00 C ATOM 0 H VAL A 17 -4.284 2.403 5.609 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.168 2.821 6.051 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.539 2.213 8.201 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.353 2.701 9.221 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.185 1.795 7.698 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.853 3.543 7.735 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.247 4.254 9.547 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.825 5.160 8.075 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.458 4.478 8.262 1.00 0.00 H new ATOM 219 N CYS A 18 -4.624 4.853 5.566 1.00 0.00 N ATOM 220 CA CYS A 18 -4.248 6.186 5.111 1.00 0.00 C ATOM 221 C CYS A 18 -3.576 6.124 3.743 1.00 0.00 C ATOM 222 O CYS A 18 -3.259 7.154 3.147 1.00 0.00 O ATOM 223 CB CYS A 18 -3.311 6.847 6.123 1.00 0.00 C ATOM 224 SG CYS A 18 -1.624 6.159 6.134 1.00 0.00 S ATOM 0 H CYS A 18 -3.841 4.207 5.672 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.156 6.783 5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.255 7.914 5.908 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.740 6.745 7.120 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.672 4.897 6.444 1.00 0.00 H new ATOM 229 N HIS A 19 -3.360 4.908 3.250 1.00 0.00 N ATOM 230 CA HIS A 19 -2.726 4.711 1.951 1.00 0.00 C ATOM 231 C HIS A 19 -1.294 5.239 1.960 1.00 0.00 C ATOM 232 O HIS A 19 -0.895 5.998 1.077 1.00 0.00 O ATOM 233 CB HIS A 19 -3.532 5.409 0.855 1.00 0.00 C ATOM 234 CG HIS A 19 -4.895 4.824 0.649 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.609 4.974 -0.521 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.673 4.082 1.471 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.769 4.352 -0.408 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.833 3.802 0.791 1.00 0.00 N ATOM 0 H HIS A 19 -3.615 4.045 3.730 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.699 3.641 1.746 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.633 6.465 1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.978 5.356 -0.082 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.427 3.768 2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.535 4.302 -1.167 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.616 3.258 1.153 1.00 0.00 H new ATOM 246 N LYS A 20 -0.525 4.832 2.965 1.00 0.00 N ATOM 247 CA LYS A 20 0.862 5.262 3.090 1.00 0.00 C ATOM 248 C LYS A 20 1.814 4.181 2.588 1.00 0.00 C ATOM 249 O LYS A 20 2.002 3.154 3.241 1.00 0.00 O ATOM 250 CB LYS A 20 1.183 5.603 4.547 1.00 0.00 C ATOM 251 CG LYS A 20 0.944 7.061 4.898 1.00 0.00 C ATOM 252 CD LYS A 20 2.133 7.928 4.518 1.00 0.00 C ATOM 253 CE LYS A 20 3.293 7.736 5.483 1.00 0.00 C ATOM 254 NZ LYS A 20 4.408 8.682 5.205 1.00 0.00 N ATOM 0 H LYS A 20 -0.840 4.204 3.705 1.00 0.00 H new ATOM 0 HA LYS A 20 0.996 6.153 2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.575 4.977 5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.225 5.356 4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.052 7.419 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.753 7.152 5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.455 7.682 3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.833 8.976 4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.942 7.878 6.505 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.659 6.712 5.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.179 8.519 5.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.760 8.529 4.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.065 9.659 5.298 1.00 0.00 H new ATOM 268 N SER A 21 2.414 4.420 1.426 1.00 0.00 N ATOM 269 CA SER A 21 3.345 3.465 0.836 1.00 0.00 C ATOM 270 C SER A 21 4.599 3.328 1.694 1.00 0.00 C ATOM 271 O SER A 21 4.981 4.255 2.409 1.00 0.00 O ATOM 272 CB SER A 21 3.727 3.902 -0.579 1.00 0.00 C ATOM 273 OG SER A 21 3.672 5.312 -0.711 1.00 0.00 O ATOM 0 H SER A 21 2.272 5.266 0.875 1.00 0.00 H new ATOM 0 HA SER A 21 2.851 2.495 0.788 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.732 3.551 -0.812 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.053 3.440 -1.300 1.00 0.00 H new ATOM 0 HG SER A 21 2.779 5.577 -1.016 1.00 0.00 H new ATOM 279 N PHE A 22 5.236 2.164 1.619 1.00 0.00 N ATOM 280 CA PHE A 22 6.447 1.904 2.389 1.00 0.00 C ATOM 281 C PHE A 22 7.329 0.878 1.684 1.00 0.00 C ATOM 282 O PHE A 22 7.034 -0.317 1.685 1.00 0.00 O ATOM 283 CB PHE A 22 6.088 1.407 3.790 1.00 0.00 C ATOM 284 CG PHE A 22 5.375 2.432 4.626 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.088 3.383 5.337 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.991 2.443 4.700 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.435 4.328 6.106 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.333 3.386 5.467 1.00 0.00 C ATOM 289 CZ PHE A 22 4.056 4.328 6.172 1.00 0.00 C ATOM 0 H PHE A 22 4.934 1.386 1.033 1.00 0.00 H new ATOM 0 HA PHE A 22 7.002 2.838 2.473 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.460 0.521 3.702 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.000 1.102 4.303 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.167 3.386 5.290 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.421 1.707 4.153 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.003 5.065 6.654 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.254 3.386 5.515 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.543 5.064 6.774 1.00 0.00 H new ATOM 299 N ARG A 23 8.414 1.354 1.081 1.00 0.00 N ATOM 300 CA ARG A 23 9.339 0.480 0.371 1.00 0.00 C ATOM 301 C ARG A 23 9.655 -0.764 1.196 1.00 0.00 C ATOM 302 O ARG A 23 10.003 -1.811 0.651 1.00 0.00 O ATOM 303 CB ARG A 23 10.632 1.229 0.043 1.00 0.00 C ATOM 304 CG ARG A 23 11.297 0.763 -1.242 1.00 0.00 C ATOM 305 CD ARG A 23 12.037 -0.551 -1.041 1.00 0.00 C ATOM 306 NE ARG A 23 13.021 -0.791 -2.093 1.00 0.00 N ATOM 307 CZ ARG A 23 12.698 -1.060 -3.354 1.00 0.00 C ATOM 308 NH1 ARG A 23 11.424 -1.123 -3.717 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.651 -1.268 -4.254 1.00 0.00 N ATOM 0 H ARG A 23 8.673 2.340 1.070 1.00 0.00 H new ATOM 0 HA ARG A 23 8.862 0.167 -0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.415 2.294 -0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.332 1.107 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.543 0.642 -2.020 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.994 1.525 -1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.537 -0.541 -0.072 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.320 -1.372 -1.021 1.00 0.00 H new ATOM 0 HE ARG A 23 14.010 -0.750 -1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.689 -0.965 -3.028 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.179 -1.330 -4.685 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.632 -1.221 -3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.403 -1.474 -5.221 1.00 0.00 H new ATOM 323 N TYR A 24 9.532 -0.640 2.513 1.00 0.00 N ATOM 324 CA TYR A 24 9.807 -1.753 3.414 1.00 0.00 C ATOM 325 C TYR A 24 8.562 -2.126 4.214 1.00 0.00 C ATOM 326 O TYR A 24 7.790 -1.260 4.622 1.00 0.00 O ATOM 327 CB TYR A 24 10.950 -1.396 4.366 1.00 0.00 C ATOM 328 CG TYR A 24 12.281 -1.215 3.672 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.527 -0.103 2.876 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.294 -2.156 3.813 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.742 0.065 2.240 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.512 -1.995 3.182 1.00 0.00 C ATOM 333 CZ TYR A 24 14.731 -0.883 2.396 1.00 0.00 C ATOM 334 OH TYR A 24 15.942 -0.718 1.765 1.00 0.00 O ATOM 0 H TYR A 24 9.244 0.220 2.980 1.00 0.00 H new ATOM 0 HA TYR A 24 10.101 -2.612 2.810 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.698 -0.477 4.895 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.045 -2.180 5.117 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.755 0.643 2.752 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.126 -3.029 4.427 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.916 0.935 1.624 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.289 -2.736 3.303 1.00 0.00 H new ATOM 0 HH TYR A 24 16.528 -1.474 1.979 1.00 0.00 H new ATOM 344 N GLY A 25 8.376 -3.424 4.435 1.00 0.00 N ATOM 345 CA GLY A 25 7.225 -3.891 5.185 1.00 0.00 C ATOM 346 C GLY A 25 7.252 -3.437 6.631 1.00 0.00 C ATOM 347 O GLY A 25 6.250 -2.950 7.154 1.00 0.00 O ATOM 0 H GLY A 25 9.002 -4.160 4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.314 -3.527 4.710 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.190 -4.980 5.150 1.00 0.00 H new ATOM 351 N SER A 26 8.401 -3.596 7.278 1.00 0.00 N ATOM 352 CA SER A 26 8.553 -3.203 8.674 1.00 0.00 C ATOM 353 C SER A 26 8.141 -1.748 8.877 1.00 0.00 C ATOM 354 O SER A 26 7.455 -1.415 9.843 1.00 0.00 O ATOM 355 CB SER A 26 10.000 -3.404 9.128 1.00 0.00 C ATOM 356 OG SER A 26 10.428 -4.735 8.897 1.00 0.00 O ATOM 0 H SER A 26 9.241 -3.994 6.858 1.00 0.00 H new ATOM 0 HA SER A 26 7.900 -3.834 9.277 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.651 -2.712 8.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.087 -3.170 10.189 1.00 0.00 H new ATOM 0 HG SER A 26 11.356 -4.836 9.194 1.00 0.00 H new ATOM 362 N SER A 27 8.567 -0.886 7.959 1.00 0.00 N ATOM 363 CA SER A 27 8.246 0.534 8.038 1.00 0.00 C ATOM 364 C SER A 27 6.738 0.747 8.130 1.00 0.00 C ATOM 365 O SER A 27 6.255 1.485 8.990 1.00 0.00 O ATOM 366 CB SER A 27 8.803 1.273 6.819 1.00 0.00 C ATOM 367 OG SER A 27 10.198 1.059 6.687 1.00 0.00 O ATOM 0 H SER A 27 9.135 -1.146 7.153 1.00 0.00 H new ATOM 0 HA SER A 27 8.707 0.935 8.940 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.293 0.932 5.918 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.603 2.340 6.914 1.00 0.00 H new ATOM 0 HG SER A 27 10.530 1.540 5.900 1.00 0.00 H new ATOM 373 N LEU A 28 6.000 0.095 7.239 1.00 0.00 N ATOM 374 CA LEU A 28 4.546 0.211 7.218 1.00 0.00 C ATOM 375 C LEU A 28 3.960 -0.035 8.604 1.00 0.00 C ATOM 376 O LEU A 28 3.359 0.857 9.204 1.00 0.00 O ATOM 377 CB LEU A 28 3.950 -0.780 6.217 1.00 0.00 C ATOM 378 CG LEU A 28 2.439 -0.999 6.307 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.696 0.308 6.074 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.992 -2.054 5.306 1.00 0.00 C ATOM 0 H LEU A 28 6.384 -0.520 6.521 1.00 0.00 H new ATOM 0 HA LEU A 28 4.292 1.226 6.911 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.188 -0.436 5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.445 -1.742 6.350 1.00 0.00 H new ATOM 0 HG LEU A 28 2.202 -1.355 7.310 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.622 0.133 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.994 1.035 6.829 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.939 0.693 5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.914 -2.197 5.384 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.242 -1.727 4.297 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.499 -2.995 5.519 1.00 0.00 H new ATOM 392 N THR A 29 4.141 -1.251 9.111 1.00 0.00 N ATOM 393 CA THR A 29 3.631 -1.614 10.427 1.00 0.00 C ATOM 394 C THR A 29 4.030 -0.582 11.475 1.00 0.00 C ATOM 395 O THR A 29 3.178 -0.015 12.159 1.00 0.00 O ATOM 396 CB THR A 29 4.145 -2.999 10.865 1.00 0.00 C ATOM 397 OG1 THR A 29 3.693 -4.002 9.949 1.00 0.00 O ATOM 398 CG2 THR A 29 3.664 -3.334 12.269 1.00 0.00 C ATOM 0 H THR A 29 4.637 -2.001 8.630 1.00 0.00 H new ATOM 0 HA THR A 29 2.544 -1.646 10.348 1.00 0.00 H new ATOM 0 HB THR A 29 5.235 -2.974 10.866 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.026 -4.879 10.234 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.039 -4.316 12.557 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.034 -2.585 12.969 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.574 -3.342 12.288 1.00 0.00 H new ATOM 406 N VAL A 30 5.332 -0.341 11.596 1.00 0.00 N ATOM 407 CA VAL A 30 5.844 0.626 12.561 1.00 0.00 C ATOM 408 C VAL A 30 5.115 1.960 12.442 1.00 0.00 C ATOM 409 O VAL A 30 5.102 2.758 13.379 1.00 0.00 O ATOM 410 CB VAL A 30 7.354 0.861 12.372 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.856 1.918 13.343 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.121 -0.441 12.547 1.00 0.00 C ATOM 0 H VAL A 30 6.051 -0.802 11.038 1.00 0.00 H new ATOM 0 HA VAL A 30 5.670 0.207 13.552 1.00 0.00 H new ATOM 0 HB VAL A 30 7.523 1.224 11.358 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.925 2.070 13.194 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.328 2.855 13.166 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.675 1.588 14.366 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.187 -0.257 12.410 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.946 -0.834 13.548 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.780 -1.166 11.808 1.00 0.00 H new ATOM 422 N HIS A 31 4.507 2.195 11.283 1.00 0.00 N ATOM 423 CA HIS A 31 3.774 3.432 11.041 1.00 0.00 C ATOM 424 C HIS A 31 2.310 3.284 11.444 1.00 0.00 C ATOM 425 O HIS A 31 1.744 4.162 12.095 1.00 0.00 O ATOM 426 CB HIS A 31 3.872 3.828 9.568 1.00 0.00 C ATOM 427 CG HIS A 31 2.660 4.546 9.059 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.593 5.917 8.936 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.463 4.073 8.639 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.407 6.258 8.463 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.703 5.157 8.274 1.00 0.00 N ATOM 0 H HIS A 31 4.508 1.545 10.497 1.00 0.00 H new ATOM 0 HA HIS A 31 4.223 4.216 11.651 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.746 4.464 9.429 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.031 2.931 8.969 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.162 3.037 8.599 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.071 7.265 8.265 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.251 5.118 7.915 1.00 0.00 H new ATOM 439 N GLN A 32 1.704 2.168 11.052 1.00 0.00 N ATOM 440 CA GLN A 32 0.305 1.906 11.372 1.00 0.00 C ATOM 441 C GLN A 32 0.051 2.058 12.868 1.00 0.00 C ATOM 442 O GLN A 32 -1.096 2.143 13.307 1.00 0.00 O ATOM 443 CB GLN A 32 -0.089 0.500 10.916 1.00 0.00 C ATOM 444 CG GLN A 32 0.230 0.222 9.456 1.00 0.00 C ATOM 445 CD GLN A 32 -0.445 -1.034 8.940 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.173 -2.095 8.857 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.720 -0.919 8.589 1.00 0.00 N ATOM 0 H GLN A 32 2.159 1.431 10.513 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.306 2.637 10.842 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.426 -0.232 11.538 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.158 0.360 11.079 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.083 1.073 8.851 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.309 0.126 9.336 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.193 -0.020 8.674 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.226 -1.730 8.234 1.00 0.00 H new ATOM 456 N ARG A 33 1.128 2.092 13.646 1.00 0.00 N ATOM 457 CA ARG A 33 1.021 2.233 15.093 1.00 0.00 C ATOM 458 C ARG A 33 0.086 3.382 15.460 1.00 0.00 C ATOM 459 O ARG A 33 -0.655 3.303 16.440 1.00 0.00 O ATOM 460 CB ARG A 33 2.402 2.469 15.707 1.00 0.00 C ATOM 461 CG ARG A 33 3.389 1.344 15.437 1.00 0.00 C ATOM 462 CD ARG A 33 4.712 1.582 16.147 1.00 0.00 C ATOM 463 NE ARG A 33 5.372 0.331 16.509 1.00 0.00 N ATOM 464 CZ ARG A 33 5.128 -0.329 17.636 1.00 0.00 C ATOM 465 NH1 ARG A 33 4.244 0.141 18.505 1.00 0.00 N ATOM 466 NH2 ARG A 33 5.769 -1.462 17.895 1.00 0.00 N ATOM 0 H ARG A 33 2.085 2.024 13.298 1.00 0.00 H new ATOM 0 HA ARG A 33 0.606 1.308 15.493 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.810 3.401 15.315 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.295 2.596 16.784 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.962 0.397 15.768 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.561 1.259 14.364 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.369 2.165 15.502 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.540 2.174 17.046 1.00 0.00 H new ATOM 0 HE ARG A 33 6.058 -0.057 15.861 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.749 1.011 18.309 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.059 -0.368 19.369 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.450 -1.827 17.229 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.581 -1.968 18.760 1.00 0.00 H new ATOM 480 N ILE A 34 0.128 4.448 14.668 1.00 0.00 N ATOM 481 CA ILE A 34 -0.715 5.612 14.909 1.00 0.00 C ATOM 482 C ILE A 34 -2.183 5.291 14.648 1.00 0.00 C ATOM 483 O ILE A 34 -3.077 5.926 15.208 1.00 0.00 O ATOM 484 CB ILE A 34 -0.297 6.803 14.027 1.00 0.00 C ATOM 485 CG1 ILE A 34 -0.971 6.711 12.656 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.217 6.845 13.877 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.436 5.590 11.793 1.00 0.00 C ATOM 0 H ILE A 34 0.737 4.529 13.854 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.585 5.884 15.957 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.621 7.725 14.509 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.043 6.571 12.796 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.839 7.657 12.131 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.497 7.692 13.251 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.677 6.952 14.859 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.562 5.921 13.413 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.960 5.585 10.837 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.630 5.739 11.622 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.592 4.636 12.297 1.00 0.00 H new ATOM 499 N HIS A 35 -2.424 4.300 13.796 1.00 0.00 N ATOM 500 CA HIS A 35 -3.784 3.892 13.463 1.00 0.00 C ATOM 501 C HIS A 35 -4.360 2.982 14.544 1.00 0.00 C ATOM 502 O HIS A 35 -5.574 2.801 14.637 1.00 0.00 O ATOM 503 CB HIS A 35 -3.808 3.176 12.112 1.00 0.00 C ATOM 504 CG HIS A 35 -3.450 4.062 10.958 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.024 5.299 10.753 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.570 3.884 9.945 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.513 5.843 9.663 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.628 5.005 9.154 1.00 0.00 N ATOM 0 H HIS A 35 -1.695 3.765 13.324 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.400 4.789 13.402 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.114 2.336 12.143 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.803 2.762 11.947 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.940 3.021 9.788 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.775 6.809 9.257 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.077 5.165 8.310 1.00 0.00 H new ATOM 516 N THR A 36 -3.479 2.411 15.360 1.00 0.00 N ATOM 517 CA THR A 36 -3.899 1.519 16.434 1.00 0.00 C ATOM 518 C THR A 36 -3.611 2.130 17.800 1.00 0.00 C ATOM 519 O THR A 36 -2.842 3.083 17.916 1.00 0.00 O ATOM 520 CB THR A 36 -3.195 0.153 16.336 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.742 -0.751 17.303 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.697 0.298 16.561 1.00 0.00 C ATOM 0 H THR A 36 -2.471 2.550 15.297 1.00 0.00 H new ATOM 0 HA THR A 36 -4.974 1.374 16.323 1.00 0.00 H new ATOM 0 HB THR A 36 -3.359 -0.244 15.334 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.290 -1.618 17.233 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.222 -0.680 16.487 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.278 0.963 15.806 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.517 0.715 17.552 1.00 0.00 H new