USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 -10:sc= -0.435 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -1.14 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.801 K(o=-3.8,f=-5.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.42 K(o=-3.8,f=-4.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0777 K(o=-0.078,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.0017) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.699 -4.956 -1.916 1.00 0.00 N ATOM 146 CA TYR A 13 -10.818 -3.918 -1.394 1.00 0.00 C ATOM 147 C TYR A 13 -10.255 -3.062 -2.525 1.00 0.00 C ATOM 148 O TYR A 13 -9.652 -3.576 -3.468 1.00 0.00 O ATOM 149 CB TYR A 13 -9.674 -4.545 -0.596 1.00 0.00 C ATOM 150 CG TYR A 13 -10.121 -5.643 0.342 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.727 -5.343 1.556 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.936 -6.981 0.015 1.00 0.00 C ATOM 153 CE1 TYR A 13 -11.136 -6.343 2.416 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.343 -7.988 0.869 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.943 -7.664 2.068 1.00 0.00 C ATOM 156 OH TYR A 13 -11.349 -8.664 2.922 1.00 0.00 O ATOM 0 HA TYR A 13 -11.404 -3.277 -0.735 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.937 -4.949 -1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.175 -3.766 -0.019 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.881 -4.310 1.832 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.466 -7.238 -0.923 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.605 -6.092 3.356 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.192 -9.023 0.599 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.141 -9.536 2.527 1.00 0.00 H new ATOM 166 N LYS A 14 -10.457 -1.753 -2.424 1.00 0.00 N ATOM 167 CA LYS A 14 -9.969 -0.823 -3.435 1.00 0.00 C ATOM 168 C LYS A 14 -9.144 0.291 -2.798 1.00 0.00 C ATOM 169 O LYS A 14 -9.420 0.717 -1.676 1.00 0.00 O ATOM 170 CB LYS A 14 -11.142 -0.222 -4.214 1.00 0.00 C ATOM 171 CG LYS A 14 -10.716 0.585 -5.428 1.00 0.00 C ATOM 172 CD LYS A 14 -11.736 1.658 -5.770 1.00 0.00 C ATOM 173 CE LYS A 14 -11.451 2.955 -5.029 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.294 4.076 -5.529 1.00 0.00 N ATOM 0 H LYS A 14 -10.956 -1.312 -1.651 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.329 -1.377 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.803 -1.026 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.720 0.418 -3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.749 1.049 -5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.587 -0.081 -6.281 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.726 1.842 -6.844 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.736 1.305 -5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.632 2.812 -3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.398 3.214 -5.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.070 4.942 -4.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.103 4.230 -6.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.298 3.840 -5.398 1.00 0.00 H new ATOM 188 N CYS A 15 -8.132 0.759 -3.521 1.00 0.00 N ATOM 189 CA CYS A 15 -7.268 1.824 -3.027 1.00 0.00 C ATOM 190 C CYS A 15 -7.883 3.194 -3.298 1.00 0.00 C ATOM 191 O CYS A 15 -7.922 3.653 -4.439 1.00 0.00 O ATOM 192 CB CYS A 15 -5.888 1.734 -3.681 1.00 0.00 C ATOM 193 SG CYS A 15 -4.592 2.679 -2.816 1.00 0.00 S ATOM 0 H CYS A 15 -7.890 0.417 -4.451 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.161 1.700 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.588 0.687 -3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.960 2.093 -4.708 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.138 3.434 -1.909 1.00 0.00 H new ATOM 198 N ASN A 16 -8.363 3.841 -2.241 1.00 0.00 N ATOM 199 CA ASN A 16 -8.976 5.159 -2.365 1.00 0.00 C ATOM 200 C ASN A 16 -7.939 6.208 -2.751 1.00 0.00 C ATOM 201 O ASN A 16 -8.273 7.370 -2.981 1.00 0.00 O ATOM 202 CB ASN A 16 -9.654 5.554 -1.051 1.00 0.00 C ATOM 203 CG ASN A 16 -10.826 6.492 -1.265 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.101 6.915 -2.388 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.525 6.821 -0.185 1.00 0.00 N ATOM 0 H ASN A 16 -8.339 3.475 -1.289 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.727 5.110 -3.154 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.000 4.656 -0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.924 6.032 -0.398 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.325 7.448 -0.267 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.261 6.447 0.727 1.00 0.00 H new ATOM 212 N GLU A 17 -6.679 5.789 -2.821 1.00 0.00 N ATOM 213 CA GLU A 17 -5.593 6.694 -3.179 1.00 0.00 C ATOM 214 C GLU A 17 -5.434 6.780 -4.694 1.00 0.00 C ATOM 215 O GLU A 17 -5.441 7.869 -5.270 1.00 0.00 O ATOM 216 CB GLU A 17 -4.281 6.228 -2.543 1.00 0.00 C ATOM 217 CG GLU A 17 -4.368 6.038 -1.038 1.00 0.00 C ATOM 218 CD GLU A 17 -4.358 7.353 -0.282 1.00 0.00 C ATOM 219 OE1 GLU A 17 -5.178 8.234 -0.614 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.530 7.501 0.640 1.00 0.00 O ATOM 0 H GLU A 17 -6.386 4.830 -2.635 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.840 7.686 -2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.978 5.287 -3.003 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.501 6.956 -2.764 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.280 5.491 -0.797 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.531 5.425 -0.704 1.00 0.00 H new ATOM 227 N CYS A 18 -5.289 5.625 -5.334 1.00 0.00 N ATOM 228 CA CYS A 18 -5.127 5.567 -6.782 1.00 0.00 C ATOM 229 C CYS A 18 -6.365 4.971 -7.445 1.00 0.00 C ATOM 230 O CYS A 18 -6.874 5.507 -8.429 1.00 0.00 O ATOM 231 CB CYS A 18 -3.892 4.740 -7.146 1.00 0.00 C ATOM 232 SG CYS A 18 -3.927 3.033 -6.509 1.00 0.00 S ATOM 0 H CYS A 18 -5.280 4.715 -4.872 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.995 6.585 -7.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.795 4.710 -8.231 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.005 5.242 -6.761 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.121 3.053 -5.224 1.00 0.00 H new ATOM 237 N GLY A 19 -6.846 3.859 -6.898 1.00 0.00 N ATOM 238 CA GLY A 19 -8.020 3.208 -7.448 1.00 0.00 C ATOM 239 C GLY A 19 -7.725 1.811 -7.956 1.00 0.00 C ATOM 240 O GLY A 19 -8.177 1.425 -9.035 1.00 0.00 O ATOM 0 H GLY A 19 -6.443 3.397 -6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.795 3.157 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.417 3.811 -8.264 1.00 0.00 H new ATOM 244 N LYS A 20 -6.962 1.050 -7.179 1.00 0.00 N ATOM 245 CA LYS A 20 -6.605 -0.313 -7.556 1.00 0.00 C ATOM 246 C LYS A 20 -7.230 -1.323 -6.599 1.00 0.00 C ATOM 247 O LYS A 20 -7.169 -1.159 -5.381 1.00 0.00 O ATOM 248 CB LYS A 20 -5.084 -0.479 -7.567 1.00 0.00 C ATOM 249 CG LYS A 20 -4.446 -0.158 -8.908 1.00 0.00 C ATOM 250 CD LYS A 20 -3.003 0.290 -8.746 1.00 0.00 C ATOM 251 CE LYS A 20 -2.420 0.777 -10.064 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.309 1.745 -9.854 1.00 0.00 N ATOM 0 H LYS A 20 -6.579 1.354 -6.284 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.992 -0.500 -8.558 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.651 0.168 -6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.837 -1.505 -7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.485 -1.038 -9.550 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.018 0.625 -9.406 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.950 1.089 -8.006 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.404 -0.538 -8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.056 -0.076 -10.637 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.205 1.247 -10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.938 2.053 -10.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.662 2.570 -9.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.549 1.289 -9.310 1.00 0.00 H new ATOM 266 N VAL A 21 -7.830 -2.369 -7.159 1.00 0.00 N ATOM 267 CA VAL A 21 -8.464 -3.407 -6.356 1.00 0.00 C ATOM 268 C VAL A 21 -7.523 -4.587 -6.140 1.00 0.00 C ATOM 269 O VAL A 21 -6.796 -4.989 -7.048 1.00 0.00 O ATOM 270 CB VAL A 21 -9.761 -3.913 -7.015 1.00 0.00 C ATOM 271 CG1 VAL A 21 -10.540 -4.797 -6.052 1.00 0.00 C ATOM 272 CG2 VAL A 21 -10.612 -2.743 -7.484 1.00 0.00 C ATOM 0 H VAL A 21 -7.890 -2.519 -8.166 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.706 -2.958 -5.393 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.495 -4.512 -7.886 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.453 -5.145 -6.535 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.929 -5.655 -5.770 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.797 -4.225 -5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.524 -3.119 -7.947 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.870 -2.116 -6.631 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.052 -2.154 -8.211 1.00 0.00 H new ATOM 282 N PHE A 22 -7.542 -5.137 -4.930 1.00 0.00 N ATOM 283 CA PHE A 22 -6.689 -6.272 -4.594 1.00 0.00 C ATOM 284 C PHE A 22 -7.510 -7.411 -3.997 1.00 0.00 C ATOM 285 O PHE A 22 -8.280 -7.212 -3.057 1.00 0.00 O ATOM 286 CB PHE A 22 -5.599 -5.843 -3.609 1.00 0.00 C ATOM 287 CG PHE A 22 -4.772 -4.688 -4.095 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.301 -3.407 -4.132 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.466 -4.882 -4.516 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.542 -2.342 -4.580 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.703 -3.820 -4.964 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.241 -2.549 -4.995 1.00 0.00 C ATOM 0 H PHE A 22 -8.138 -4.816 -4.167 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.221 -6.628 -5.512 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.064 -5.573 -2.661 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.944 -6.692 -3.413 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.317 -3.239 -3.807 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.040 -5.874 -4.494 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.966 -1.349 -4.605 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.686 -3.984 -5.290 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.646 -1.718 -5.343 1.00 0.00 H new ATOM 302 N THR A 23 -7.340 -8.608 -4.551 1.00 0.00 N ATOM 303 CA THR A 23 -8.066 -9.779 -4.076 1.00 0.00 C ATOM 304 C THR A 23 -7.984 -9.899 -2.559 1.00 0.00 C ATOM 305 O THR A 23 -8.958 -10.271 -1.904 1.00 0.00 O ATOM 306 CB THR A 23 -7.521 -11.073 -4.712 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.120 -11.198 -4.445 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.759 -11.079 -6.214 1.00 0.00 C ATOM 0 H THR A 23 -6.706 -8.791 -5.329 1.00 0.00 H new ATOM 0 HA THR A 23 -9.107 -9.647 -4.371 1.00 0.00 H new ATOM 0 HB THR A 23 -8.050 -11.919 -4.273 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.782 -12.023 -4.851 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.366 -12.002 -6.641 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.829 -11.014 -6.413 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.253 -10.226 -6.666 1.00 0.00 H new ATOM 316 N GLN A 24 -6.818 -9.581 -2.007 1.00 0.00 N ATOM 317 CA GLN A 24 -6.611 -9.653 -0.565 1.00 0.00 C ATOM 318 C GLN A 24 -6.304 -8.274 0.011 1.00 0.00 C ATOM 319 O GLN A 24 -5.550 -7.500 -0.577 1.00 0.00 O ATOM 320 CB GLN A 24 -5.471 -10.620 -0.240 1.00 0.00 C ATOM 321 CG GLN A 24 -5.799 -12.072 -0.546 1.00 0.00 C ATOM 322 CD GLN A 24 -4.653 -13.010 -0.224 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.870 -13.377 -1.101 1.00 0.00 O ATOM 324 NE2 GLN A 24 -4.547 -13.404 1.040 1.00 0.00 N ATOM 0 H GLN A 24 -6.003 -9.271 -2.536 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.531 -10.020 -0.109 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.586 -10.329 -0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.218 -10.528 0.816 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.678 -12.370 0.025 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.056 -12.168 -1.601 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.218 -13.075 1.735 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.795 -14.035 1.316 1.00 0.00 H new ATOM 333 N ASN A 25 -6.894 -7.975 1.163 1.00 0.00 N ATOM 334 CA ASN A 25 -6.685 -6.689 1.818 1.00 0.00 C ATOM 335 C ASN A 25 -5.212 -6.488 2.163 1.00 0.00 C ATOM 336 O ASN A 25 -4.643 -5.427 1.908 1.00 0.00 O ATOM 337 CB ASN A 25 -7.535 -6.594 3.086 1.00 0.00 C ATOM 338 CG ASN A 25 -6.926 -5.669 4.122 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.851 -4.457 3.920 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.489 -6.238 5.240 1.00 0.00 N ATOM 0 H ASN A 25 -7.521 -8.606 1.663 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.989 -5.903 1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.532 -6.238 2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.654 -7.589 3.516 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.071 -5.666 5.974 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.572 -7.247 5.365 1.00 0.00 H new ATOM 347 N SER A 26 -4.601 -7.515 2.745 1.00 0.00 N ATOM 348 CA SER A 26 -3.195 -7.451 3.128 1.00 0.00 C ATOM 349 C SER A 26 -2.344 -6.910 1.983 1.00 0.00 C ATOM 350 O SER A 26 -1.390 -6.163 2.202 1.00 0.00 O ATOM 351 CB SER A 26 -2.694 -8.836 3.542 1.00 0.00 C ATOM 352 OG SER A 26 -3.309 -9.262 4.745 1.00 0.00 O ATOM 0 H SER A 26 -5.057 -8.401 2.962 1.00 0.00 H new ATOM 0 HA SER A 26 -3.105 -6.772 3.976 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.903 -9.554 2.749 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.612 -8.811 3.672 1.00 0.00 H new ATOM 0 HG SER A 26 -2.973 -10.150 4.987 1.00 0.00 H new ATOM 358 N HIS A 27 -2.696 -7.294 0.760 1.00 0.00 N ATOM 359 CA HIS A 27 -1.966 -6.848 -0.421 1.00 0.00 C ATOM 360 C HIS A 27 -2.197 -5.361 -0.673 1.00 0.00 C ATOM 361 O HIS A 27 -1.344 -4.677 -1.242 1.00 0.00 O ATOM 362 CB HIS A 27 -2.393 -7.657 -1.646 1.00 0.00 C ATOM 363 CG HIS A 27 -1.868 -9.060 -1.650 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.220 -9.618 -2.731 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.897 -10.018 -0.695 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.874 -10.860 -2.442 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.273 -11.127 -1.211 1.00 0.00 N ATOM 0 H HIS A 27 -3.482 -7.913 0.561 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.903 -7.007 -0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.482 -7.685 -1.691 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.050 -7.147 -2.546 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.330 -9.927 0.290 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.354 -11.541 -3.100 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.139 -12.013 -0.723 1.00 0.00 H new ATOM 375 N LEU A 28 -3.354 -4.866 -0.248 1.00 0.00 N ATOM 376 CA LEU A 28 -3.697 -3.460 -0.428 1.00 0.00 C ATOM 377 C LEU A 28 -3.018 -2.594 0.628 1.00 0.00 C ATOM 378 O LEU A 28 -2.339 -1.620 0.303 1.00 0.00 O ATOM 379 CB LEU A 28 -5.214 -3.272 -0.359 1.00 0.00 C ATOM 380 CG LEU A 28 -5.706 -1.832 -0.212 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.434 -1.042 -1.483 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.189 -1.807 0.127 1.00 0.00 C ATOM 0 H LEU A 28 -4.071 -5.418 0.224 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.342 -3.148 -1.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.654 -3.695 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.594 -3.852 0.482 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.159 -1.363 0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.791 -0.020 -1.359 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.362 -1.031 -1.682 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.953 -1.509 -2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.522 -0.774 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.752 -2.294 -0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.357 -2.335 1.065 1.00 0.00 H new ATOM 394 N ALA A 29 -3.204 -2.957 1.893 1.00 0.00 N ATOM 395 CA ALA A 29 -2.605 -2.215 2.996 1.00 0.00 C ATOM 396 C ALA A 29 -1.114 -1.998 2.766 1.00 0.00 C ATOM 397 O ALA A 29 -0.580 -0.928 3.059 1.00 0.00 O ATOM 398 CB ALA A 29 -2.838 -2.946 4.310 1.00 0.00 C ATOM 0 H ALA A 29 -3.764 -3.760 2.179 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.083 -1.237 3.047 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.386 -2.382 5.126 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.909 -3.044 4.487 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.386 -3.937 4.260 1.00 0.00 H new ATOM 404 N ARG A 30 -0.446 -3.020 2.241 1.00 0.00 N ATOM 405 CA ARG A 30 0.985 -2.941 1.974 1.00 0.00 C ATOM 406 C ARG A 30 1.264 -2.054 0.764 1.00 0.00 C ATOM 407 O ARG A 30 2.306 -1.402 0.685 1.00 0.00 O ATOM 408 CB ARG A 30 1.560 -4.339 1.738 1.00 0.00 C ATOM 409 CG ARG A 30 1.006 -5.024 0.500 1.00 0.00 C ATOM 410 CD ARG A 30 1.550 -6.437 0.355 1.00 0.00 C ATOM 411 NE ARG A 30 3.010 -6.465 0.368 1.00 0.00 N ATOM 412 CZ ARG A 30 3.722 -7.560 0.613 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.111 -8.709 0.864 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.047 -7.505 0.607 1.00 0.00 N ATOM 0 H ARG A 30 -0.873 -3.912 1.992 1.00 0.00 H new ATOM 0 HA ARG A 30 1.468 -2.500 2.846 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.644 -4.266 1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.353 -4.960 2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.082 -5.056 0.557 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.262 -4.442 -0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.168 -7.057 1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.187 -6.871 -0.577 1.00 0.00 H new ATOM 0 HE ARG A 30 3.511 -5.597 0.179 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.092 -8.754 0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.660 -9.548 1.052 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.520 -6.622 0.414 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.593 -8.346 0.795 1.00 0.00 H new ATOM 428 N HIS A 31 0.327 -2.035 -0.178 1.00 0.00 N ATOM 429 CA HIS A 31 0.471 -1.228 -1.385 1.00 0.00 C ATOM 430 C HIS A 31 0.352 0.258 -1.062 1.00 0.00 C ATOM 431 O HIS A 31 1.223 1.053 -1.416 1.00 0.00 O ATOM 432 CB HIS A 31 -0.583 -1.624 -2.418 1.00 0.00 C ATOM 433 CG HIS A 31 -1.002 -0.496 -3.309 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.303 -0.130 -4.440 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.057 0.349 -3.232 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.909 0.892 -5.019 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.976 1.201 -4.306 1.00 0.00 N ATOM 0 H HIS A 31 -0.541 -2.569 -0.129 1.00 0.00 H new ATOM 0 HA HIS A 31 1.462 -1.413 -1.800 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.191 -2.435 -3.032 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.460 -2.012 -1.900 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.820 0.352 -2.468 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.586 1.389 -5.922 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.634 1.951 -4.518 1.00 0.00 H new ATOM 445 N ARG A 32 -0.734 0.627 -0.389 1.00 0.00 N ATOM 446 CA ARG A 32 -0.968 2.018 -0.021 1.00 0.00 C ATOM 447 C ARG A 32 0.334 2.698 0.393 1.00 0.00 C ATOM 448 O ARG A 32 0.472 3.916 0.285 1.00 0.00 O ATOM 449 CB ARG A 32 -1.985 2.102 1.119 1.00 0.00 C ATOM 450 CG ARG A 32 -3.337 1.500 0.775 1.00 0.00 C ATOM 451 CD ARG A 32 -4.281 1.533 1.966 1.00 0.00 C ATOM 452 NE ARG A 32 -4.791 2.877 2.224 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.344 3.246 3.374 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.459 2.375 4.367 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.784 4.487 3.532 1.00 0.00 N ATOM 0 H ARG A 32 -1.465 -0.018 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.366 2.536 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.581 1.591 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.122 3.147 1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.780 2.048 -0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.204 0.470 0.443 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.117 0.857 1.785 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.761 1.167 2.851 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.719 3.571 1.480 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.122 1.419 4.249 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.884 2.661 5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.698 5.159 2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.208 4.769 4.416 1.00 0.00 H new ATOM 469 N GLY A 33 1.286 1.901 0.868 1.00 0.00 N ATOM 470 CA GLY A 33 2.564 2.444 1.292 1.00 0.00 C ATOM 471 C GLY A 33 3.248 3.239 0.198 1.00 0.00 C ATOM 472 O GLY A 33 3.767 4.328 0.445 1.00 0.00 O ATOM 0 H GLY A 33 1.196 0.890 0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.413 3.084 2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.216 1.628 1.606 1.00 0.00 H new ATOM 476 N ILE A 34 3.251 2.693 -1.014 1.00 0.00 N ATOM 477 CA ILE A 34 3.877 3.359 -2.149 1.00 0.00 C ATOM 478 C ILE A 34 3.370 4.790 -2.296 1.00 0.00 C ATOM 479 O ILE A 34 3.996 5.617 -2.958 1.00 0.00 O ATOM 480 CB ILE A 34 3.617 2.597 -3.462 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.139 2.689 -3.847 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.045 1.144 -3.324 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.901 2.668 -5.340 1.00 0.00 C ATOM 0 H ILE A 34 2.827 1.792 -1.235 1.00 0.00 H new ATOM 0 HA ILE A 34 4.949 3.375 -1.953 1.00 0.00 H new ATOM 0 HB ILE A 34 4.208 3.056 -4.255 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.601 1.859 -3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.721 3.607 -3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.855 0.618 -4.260 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.109 1.099 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.478 0.672 -2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.832 2.737 -5.539 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.411 3.514 -5.802 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.289 1.739 -5.757 1.00 0.00 H new ATOM 495 N HIS A 35 2.231 5.075 -1.671 1.00 0.00 N ATOM 496 CA HIS A 35 1.640 6.407 -1.730 1.00 0.00 C ATOM 497 C HIS A 35 2.218 7.306 -0.641 1.00 0.00 C ATOM 498 O HIS A 35 2.753 8.379 -0.925 1.00 0.00 O ATOM 499 CB HIS A 35 0.121 6.321 -1.584 1.00 0.00 C ATOM 500 CG HIS A 35 -0.547 5.573 -2.696 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.243 5.773 -4.026 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.506 4.618 -2.671 1.00 0.00 C ATOM 503 CE1 HIS A 35 -0.988 4.976 -4.771 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.763 4.264 -3.972 1.00 0.00 N ATOM 0 H HIS A 35 1.700 4.402 -1.119 1.00 0.00 H new ATOM 0 HA HIS A 35 1.880 6.841 -2.701 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.118 5.837 -0.637 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.289 7.330 -1.538 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.449 6.433 -4.380 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.981 4.210 -1.791 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.967 4.917 -5.849 1.00 0.00 H new