USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 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 30 LYS NZ :NH3+ -165:sc= 0.189 (180deg=-0.782) USER MOD Set 1.2: A 31 THR OG1 : rot 142:sc= -0.426! USER MOD Set 2.1: A 16 GLN : amide:sc= -1.95 K(o=-1.5,f=-3.2!) USER MOD Set 2.2: A 20 SER OG : rot 160:sc= 0.509 USER MOD Set 2.3: A 22 LYS NZ :NH3+ 161:sc= -0.048 (180deg=-2.2!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc=0.000529 USER MOD Single : A 13 THR OG1 : rot 164:sc= 0.148 USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= -0.0062 (180deg=-0.843) USER MOD Single : A 19 HIS : no HE2:sc= -2.35! C(o=-2.3!,f=-9.5!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -119:sc= -1.05 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -6.352 -2.258 -1.819 1.00 0.00 N ATOM 112 CA ASP A 5 -5.703 -3.401 -2.453 1.00 0.00 C ATOM 113 C ASP A 5 -6.679 -4.106 -3.388 1.00 0.00 C ATOM 114 O ASP A 5 -7.894 -3.996 -3.228 1.00 0.00 O ATOM 115 CB ASP A 5 -5.212 -4.382 -1.386 1.00 0.00 C ATOM 116 CG ASP A 5 -6.398 -5.091 -0.744 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.159 -4.429 -0.059 1.00 0.00 O ATOM 118 OD2 ASP A 5 -6.527 -6.287 -0.945 1.00 0.00 O ATOM 0 HA ASP A 5 -4.851 -3.044 -3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.540 -5.114 -1.835 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.641 -3.849 -0.625 1.00 0.00 H new ATOM 123 N THR A 6 -6.144 -4.830 -4.364 1.00 0.00 N ATOM 124 CA THR A 6 -6.987 -5.545 -5.315 1.00 0.00 C ATOM 125 C THR A 6 -6.690 -7.038 -5.281 1.00 0.00 C ATOM 126 O THR A 6 -7.028 -7.768 -6.212 1.00 0.00 O ATOM 127 CB THR A 6 -6.753 -5.010 -6.729 1.00 0.00 C ATOM 128 OG1 THR A 6 -5.362 -5.049 -7.022 1.00 0.00 O ATOM 129 CG2 THR A 6 -7.257 -3.568 -6.821 1.00 0.00 C ATOM 0 H THR A 6 -5.141 -4.937 -4.517 1.00 0.00 H new ATOM 0 HA THR A 6 -8.028 -5.387 -5.034 1.00 0.00 H new ATOM 0 HB THR A 6 -7.294 -5.627 -7.447 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.209 -4.708 -7.928 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.090 -3.188 -7.829 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.323 -3.540 -6.595 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.718 -2.948 -6.105 1.00 0.00 H new ATOM 137 N ILE A 7 -6.059 -7.486 -4.203 1.00 0.00 N ATOM 138 CA ILE A 7 -5.726 -8.898 -4.063 1.00 0.00 C ATOM 139 C ILE A 7 -5.994 -9.375 -2.639 1.00 0.00 C ATOM 140 O ILE A 7 -5.867 -8.608 -1.684 1.00 0.00 O ATOM 141 CB ILE A 7 -4.253 -9.123 -4.413 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.372 -8.341 -3.435 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.988 -8.638 -5.840 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.320 -9.276 -2.838 1.00 0.00 C ATOM 0 H ILE A 7 -5.770 -6.899 -3.420 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.353 -9.470 -4.747 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.020 -10.185 -4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.887 -7.511 -3.949 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.984 -7.911 -2.642 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.939 -8.798 -6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.616 -9.195 -6.536 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.220 -7.575 -5.912 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.692 -8.720 -2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.815 -10.091 -2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.701 -9.685 -3.637 1.00 0.00 H new ATOM 156 N PRO A 8 -6.360 -10.620 -2.486 1.00 0.00 N ATOM 157 CA PRO A 8 -6.655 -11.220 -1.152 1.00 0.00 C ATOM 158 C PRO A 8 -5.408 -11.324 -0.278 1.00 0.00 C ATOM 159 O PRO A 8 -4.347 -11.743 -0.740 1.00 0.00 O ATOM 160 CB PRO A 8 -7.206 -12.610 -1.482 1.00 0.00 C ATOM 161 CG PRO A 8 -6.716 -12.925 -2.856 1.00 0.00 C ATOM 162 CD PRO A 8 -6.532 -11.592 -3.576 1.00 0.00 C ATOM 0 HA PRO A 8 -7.353 -10.609 -0.580 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.856 -13.350 -0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.295 -12.618 -1.444 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.776 -13.475 -2.814 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.430 -13.555 -3.386 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.664 -11.611 -4.235 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.396 -11.350 -4.194 1.00 0.00 H new ATOM 170 N LYS A 9 -5.548 -10.940 0.987 1.00 0.00 N ATOM 171 CA LYS A 9 -4.429 -10.993 1.921 1.00 0.00 C ATOM 172 C LYS A 9 -3.826 -12.395 1.962 1.00 0.00 C ATOM 173 O LYS A 9 -2.720 -12.590 2.466 1.00 0.00 O ATOM 174 CB LYS A 9 -4.898 -10.596 3.322 1.00 0.00 C ATOM 175 CG LYS A 9 -5.904 -11.628 3.838 1.00 0.00 C ATOM 176 CD LYS A 9 -7.054 -10.912 4.548 1.00 0.00 C ATOM 177 CE LYS A 9 -8.093 -10.464 3.518 1.00 0.00 C ATOM 178 NZ LYS A 9 -9.365 -10.117 4.212 1.00 0.00 N ATOM 0 H LYS A 9 -6.419 -10.591 1.387 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.666 -10.293 1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.045 -10.535 3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.356 -9.607 3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.289 -12.222 3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.413 -12.318 4.524 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.514 -11.577 5.278 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.675 -10.050 5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.722 -9.602 2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.267 -11.259 2.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.071 -9.813 3.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.721 -10.951 4.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.193 -9.345 4.888 1.00 0.00 H new ATOM 192 N SER A 10 -4.561 -13.366 1.429 1.00 0.00 N ATOM 193 CA SER A 10 -4.087 -14.746 1.412 1.00 0.00 C ATOM 194 C SER A 10 -2.701 -14.829 0.778 1.00 0.00 C ATOM 195 O SER A 10 -1.899 -15.693 1.130 1.00 0.00 O ATOM 196 CB SER A 10 -5.063 -15.621 0.629 1.00 0.00 C ATOM 197 OG SER A 10 -6.379 -15.419 1.130 1.00 0.00 O ATOM 0 H SER A 10 -5.479 -13.225 1.007 1.00 0.00 H new ATOM 0 HA SER A 10 -4.024 -15.103 2.440 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.023 -15.372 -0.431 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.783 -16.670 0.721 1.00 0.00 H new ATOM 0 HG SER A 10 -7.009 -15.978 0.629 1.00 0.00 H new ATOM 203 N ARG A 11 -2.426 -13.924 -0.156 1.00 0.00 N ATOM 204 CA ARG A 11 -1.130 -13.905 -0.826 1.00 0.00 C ATOM 205 C ARG A 11 -0.148 -13.025 -0.060 1.00 0.00 C ATOM 206 O ARG A 11 1.065 -13.133 -0.238 1.00 0.00 O ATOM 207 CB ARG A 11 -1.283 -13.380 -2.254 1.00 0.00 C ATOM 208 CG ARG A 11 -1.323 -14.558 -3.230 1.00 0.00 C ATOM 209 CD ARG A 11 0.038 -15.257 -3.244 1.00 0.00 C ATOM 210 NE ARG A 11 0.411 -15.606 -4.611 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.248 -16.542 -5.287 1.00 0.00 C ATOM 212 NH1 ARG A 11 -1.247 -17.169 -4.729 1.00 0.00 N ATOM 213 NH2 ARG A 11 0.106 -16.838 -6.508 1.00 0.00 N ATOM 0 H ARG A 11 -3.076 -13.201 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.743 -14.924 -0.857 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.196 -12.791 -2.340 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.453 -12.718 -2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.102 -15.261 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.573 -14.206 -4.231 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.795 -14.605 -2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.000 -16.156 -2.629 1.00 0.00 H new ATOM 0 HE ARG A 11 1.192 -15.123 -5.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.523 -16.941 -3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.752 -17.887 -5.248 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.889 -16.351 -6.944 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.400 -17.556 -7.026 1.00 0.00 H new ATOM 227 N CYS A 12 -0.681 -12.157 0.793 1.00 0.00 N ATOM 228 CA CYS A 12 0.158 -11.266 1.583 1.00 0.00 C ATOM 229 C CYS A 12 0.735 -12.004 2.786 1.00 0.00 C ATOM 230 O CYS A 12 0.131 -12.032 3.858 1.00 0.00 O ATOM 231 CB CYS A 12 -0.655 -10.061 2.060 1.00 0.00 C ATOM 232 SG CYS A 12 0.416 -8.603 2.127 1.00 0.00 S ATOM 0 H CYS A 12 -1.683 -12.052 0.954 1.00 0.00 H new ATOM 0 HA CYS A 12 0.978 -10.919 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.491 -9.881 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.079 -10.261 3.044 1.00 0.00 H new ATOM 237 N THR A 13 1.907 -12.604 2.597 1.00 0.00 N ATOM 238 CA THR A 13 2.559 -13.346 3.671 1.00 0.00 C ATOM 239 C THR A 13 3.769 -12.584 4.193 1.00 0.00 C ATOM 240 O THR A 13 4.240 -11.637 3.563 1.00 0.00 O ATOM 241 CB THR A 13 3.005 -14.718 3.162 1.00 0.00 C ATOM 242 OG1 THR A 13 4.269 -14.597 2.526 1.00 0.00 O ATOM 243 CG2 THR A 13 1.978 -15.250 2.161 1.00 0.00 C ATOM 0 H THR A 13 2.422 -12.591 1.716 1.00 0.00 H new ATOM 0 HA THR A 13 1.843 -13.472 4.483 1.00 0.00 H new ATOM 0 HB THR A 13 3.084 -15.409 4.001 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.673 -15.485 2.430 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.296 -16.228 1.798 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.008 -15.342 2.649 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.897 -14.560 1.321 1.00 0.00 H new ATOM 251 N ALA A 14 4.273 -13.010 5.346 1.00 0.00 N ATOM 252 CA ALA A 14 5.435 -12.365 5.942 1.00 0.00 C ATOM 253 C ALA A 14 6.618 -12.442 4.985 1.00 0.00 C ATOM 254 O ALA A 14 7.670 -11.853 5.232 1.00 0.00 O ATOM 255 CB ALA A 14 5.794 -13.047 7.262 1.00 0.00 C ATOM 0 H ALA A 14 3.898 -13.793 5.882 1.00 0.00 H new ATOM 0 HA ALA A 14 5.197 -11.319 6.135 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.664 -12.557 7.700 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.952 -12.974 7.950 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.022 -14.097 7.079 1.00 0.00 H new ATOM 261 N PHE A 15 6.429 -13.171 3.891 1.00 0.00 N ATOM 262 CA PHE A 15 7.479 -13.324 2.893 1.00 0.00 C ATOM 263 C PHE A 15 7.246 -12.355 1.735 1.00 0.00 C ATOM 264 O PHE A 15 8.154 -11.633 1.325 1.00 0.00 O ATOM 265 CB PHE A 15 7.504 -14.778 2.389 1.00 0.00 C ATOM 266 CG PHE A 15 7.503 -14.821 0.877 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.688 -14.586 0.170 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.317 -15.097 0.185 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.688 -14.627 -1.230 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.318 -15.138 -1.215 1.00 0.00 C ATOM 271 CZ PHE A 15 7.503 -14.904 -1.922 1.00 0.00 C ATOM 0 H PHE A 15 5.562 -13.663 3.674 1.00 0.00 H new ATOM 0 HA PHE A 15 8.444 -13.093 3.344 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.390 -15.285 2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.638 -15.316 2.773 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.602 -14.373 0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.403 -15.278 0.730 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.602 -14.445 -1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.404 -15.350 -1.749 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.503 -14.937 -3.001 1.00 0.00 H new ATOM 281 N GLN A 16 6.023 -12.346 1.216 1.00 0.00 N ATOM 282 CA GLN A 16 5.677 -11.466 0.112 1.00 0.00 C ATOM 283 C GLN A 16 5.819 -10.006 0.527 1.00 0.00 C ATOM 284 O GLN A 16 6.080 -9.136 -0.303 1.00 0.00 O ATOM 285 CB GLN A 16 4.237 -11.737 -0.320 1.00 0.00 C ATOM 286 CG GLN A 16 4.065 -11.370 -1.791 1.00 0.00 C ATOM 287 CD GLN A 16 4.944 -12.262 -2.661 1.00 0.00 C ATOM 288 OE1 GLN A 16 4.680 -13.457 -2.793 1.00 0.00 O ATOM 289 NE2 GLN A 16 5.979 -11.748 -3.267 1.00 0.00 N ATOM 0 H GLN A 16 5.259 -12.937 1.543 1.00 0.00 H new ATOM 0 HA GLN A 16 6.355 -11.660 -0.719 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.992 -12.788 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.548 -11.156 0.293 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.020 -11.481 -2.082 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.329 -10.324 -1.946 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.195 -10.757 -3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.572 -12.337 -3.852 1.00 0.00 H new ATOM 298 N CYS A 17 5.646 -9.748 1.819 1.00 0.00 N ATOM 299 CA CYS A 17 5.754 -8.391 2.337 1.00 0.00 C ATOM 300 C CYS A 17 7.161 -8.121 2.861 1.00 0.00 C ATOM 301 O CYS A 17 7.386 -7.161 3.598 1.00 0.00 O ATOM 302 CB CYS A 17 4.740 -8.182 3.460 1.00 0.00 C ATOM 303 SG CYS A 17 3.897 -6.600 3.219 1.00 0.00 S ATOM 0 H CYS A 17 5.432 -10.456 2.522 1.00 0.00 H new ATOM 0 HA CYS A 17 5.547 -7.696 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.015 -8.996 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.243 -8.195 4.427 1.00 0.00 H new ATOM 308 N LYS A 18 8.103 -8.973 2.473 1.00 0.00 N ATOM 309 CA LYS A 18 9.486 -8.813 2.906 1.00 0.00 C ATOM 310 C LYS A 18 10.427 -8.885 1.709 1.00 0.00 C ATOM 311 O LYS A 18 11.452 -8.205 1.670 1.00 0.00 O ATOM 312 CB LYS A 18 9.852 -9.904 3.915 1.00 0.00 C ATOM 313 CG LYS A 18 11.249 -9.633 4.478 1.00 0.00 C ATOM 314 CD LYS A 18 11.616 -10.723 5.485 1.00 0.00 C ATOM 315 CE LYS A 18 12.527 -10.135 6.566 1.00 0.00 C ATOM 316 NZ LYS A 18 13.564 -9.276 5.928 1.00 0.00 N ATOM 0 H LYS A 18 7.937 -9.775 1.865 1.00 0.00 H new ATOM 0 HA LYS A 18 9.589 -7.837 3.381 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.121 -9.926 4.723 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.826 -10.882 3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.980 -9.610 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.275 -8.655 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.713 -11.133 5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.120 -11.546 4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.939 -9.550 7.273 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.001 -10.936 7.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.418 -9.264 6.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.800 -9.656 4.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.199 -8.307 5.827 1.00 0.00 H new ATOM 330 N HIS A 19 10.066 -9.709 0.731 1.00 0.00 N ATOM 331 CA HIS A 19 10.880 -9.858 -0.469 1.00 0.00 C ATOM 332 C HIS A 19 10.392 -8.913 -1.562 1.00 0.00 C ATOM 333 O HIS A 19 11.162 -8.496 -2.428 1.00 0.00 O ATOM 334 CB HIS A 19 10.813 -11.302 -0.969 1.00 0.00 C ATOM 335 CG HIS A 19 11.236 -12.231 0.135 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.592 -12.261 1.361 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.238 -13.167 0.214 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.207 -13.186 2.121 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.218 -13.768 1.469 1.00 0.00 N ATOM 0 H HIS A 19 9.221 -10.280 0.745 1.00 0.00 H new ATOM 0 HA HIS A 19 11.912 -9.609 -0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.800 -11.540 -1.292 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.462 -11.429 -1.835 1.00 0.00 H new ATOM 0 HD1 HIS A 19 9.796 -11.686 1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.935 -13.401 -0.577 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.919 -13.428 3.133 1.00 0.00 H new ATOM 348 N SER A 20 9.107 -8.574 -1.512 1.00 0.00 N ATOM 349 CA SER A 20 8.523 -7.674 -2.499 1.00 0.00 C ATOM 350 C SER A 20 8.169 -6.334 -1.859 1.00 0.00 C ATOM 351 O SER A 20 7.598 -6.288 -0.770 1.00 0.00 O ATOM 352 CB SER A 20 7.264 -8.303 -3.098 1.00 0.00 C ATOM 353 OG SER A 20 7.579 -8.868 -4.364 1.00 0.00 O ATOM 0 H SER A 20 8.454 -8.907 -0.803 1.00 0.00 H new ATOM 0 HA SER A 20 9.256 -7.505 -3.288 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.874 -9.072 -2.430 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.484 -7.550 -3.207 1.00 0.00 H new ATOM 0 HG SER A 20 6.899 -9.531 -4.605 1.00 0.00 H new ATOM 378 N LYS A 22 6.371 -4.034 -3.584 1.00 0.00 N ATOM 379 CA LYS A 22 5.079 -3.641 -4.144 1.00 0.00 C ATOM 380 C LYS A 22 3.944 -4.129 -3.256 1.00 0.00 C ATOM 381 O LYS A 22 2.784 -3.789 -3.474 1.00 0.00 O ATOM 382 CB LYS A 22 4.912 -4.204 -5.559 1.00 0.00 C ATOM 383 CG LYS A 22 5.681 -5.520 -5.694 1.00 0.00 C ATOM 384 CD LYS A 22 5.004 -6.392 -6.752 1.00 0.00 C ATOM 385 CE LYS A 22 6.065 -7.157 -7.544 1.00 0.00 C ATOM 386 NZ LYS A 22 7.195 -7.513 -6.642 1.00 0.00 N ATOM 0 HA LYS A 22 5.046 -2.553 -4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.856 -4.367 -5.772 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.277 -3.484 -6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.716 -5.323 -5.975 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.705 -6.041 -4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.317 -7.092 -6.276 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.412 -5.771 -7.424 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.632 -8.059 -7.976 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.425 -6.548 -8.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.748 -8.285 -7.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.806 -6.683 -6.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.821 -7.821 -5.722 1.00 0.00 H new ATOM 400 N TYR A 23 4.284 -4.912 -2.243 1.00 0.00 N ATOM 401 CA TYR A 23 3.277 -5.416 -1.322 1.00 0.00 C ATOM 402 C TYR A 23 3.232 -4.543 -0.075 1.00 0.00 C ATOM 403 O TYR A 23 2.178 -4.360 0.531 1.00 0.00 O ATOM 404 CB TYR A 23 3.598 -6.858 -0.924 1.00 0.00 C ATOM 405 CG TYR A 23 2.976 -7.809 -1.917 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.425 -7.830 -3.242 1.00 0.00 C ATOM 407 CD2 TYR A 23 1.954 -8.675 -1.510 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.853 -8.717 -4.161 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.383 -9.563 -2.428 1.00 0.00 C ATOM 410 CZ TYR A 23 1.832 -9.583 -3.754 1.00 0.00 C ATOM 411 OH TYR A 23 1.268 -10.459 -4.659 1.00 0.00 O ATOM 0 H TYR A 23 5.238 -5.209 -2.039 1.00 0.00 H new ATOM 0 HA TYR A 23 2.307 -5.391 -1.818 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.678 -7.005 -0.892 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.218 -7.062 0.077 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.213 -7.162 -3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.606 -8.658 -0.488 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.199 -8.733 -5.184 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.596 -10.233 -2.114 1.00 0.00 H new ATOM 0 HH TYR A 23 0.575 -10.989 -4.213 1.00 0.00 H new ATOM 421 N ARG A 24 4.388 -4.011 0.304 1.00 0.00 N ATOM 422 CA ARG A 24 4.476 -3.164 1.487 1.00 0.00 C ATOM 423 C ARG A 24 3.965 -1.753 1.204 1.00 0.00 C ATOM 424 O ARG A 24 3.758 -0.971 2.131 1.00 0.00 O ATOM 425 CB ARG A 24 5.929 -3.086 1.959 1.00 0.00 C ATOM 426 CG ARG A 24 6.549 -4.483 1.947 1.00 0.00 C ATOM 427 CD ARG A 24 8.057 -4.372 2.175 1.00 0.00 C ATOM 428 NE ARG A 24 8.624 -3.333 1.324 1.00 0.00 N ATOM 429 CZ ARG A 24 9.814 -2.804 1.587 1.00 0.00 C ATOM 430 NH1 ARG A 24 10.493 -3.213 2.624 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.303 -1.878 0.809 1.00 0.00 N ATOM 0 H ARG A 24 5.271 -4.150 -0.187 1.00 0.00 H new ATOM 0 HA ARG A 24 3.851 -3.608 2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.497 -2.420 1.310 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.973 -2.666 2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.097 -5.100 2.724 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.349 -4.973 0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.257 -4.143 3.222 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.535 -5.328 1.961 1.00 0.00 H new ATOM 0 HE ARG A 24 8.098 -3.007 0.513 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.110 -3.938 3.231 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.407 -2.808 2.827 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.772 -1.560 -0.001 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.217 -1.472 1.011 1.00 0.00 H new ATOM 445 N LEU A 25 3.777 -1.421 -0.072 1.00 0.00 N ATOM 446 CA LEU A 25 3.307 -0.084 -0.428 1.00 0.00 C ATOM 447 C LEU A 25 2.461 -0.099 -1.702 1.00 0.00 C ATOM 448 O LEU A 25 2.547 0.824 -2.513 1.00 0.00 O ATOM 449 CB LEU A 25 4.501 0.861 -0.647 1.00 0.00 C ATOM 450 CG LEU A 25 5.750 0.337 0.075 1.00 0.00 C ATOM 451 CD1 LEU A 25 6.990 1.026 -0.498 1.00 0.00 C ATOM 452 CD2 LEU A 25 5.644 0.649 1.571 1.00 0.00 C ATOM 0 H LEU A 25 3.939 -2.045 -0.862 1.00 0.00 H new ATOM 0 HA LEU A 25 2.691 0.267 0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.705 0.956 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.254 1.857 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 25 5.828 -0.741 -0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.880 0.657 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.067 0.810 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.908 2.103 -0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.531 0.277 2.084 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.568 1.727 1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.758 0.165 1.982 1.00 0.00 H new ATOM 464 N SER A 26 1.639 -1.130 -1.881 1.00 0.00 N ATOM 465 CA SER A 26 0.797 -1.200 -3.073 1.00 0.00 C ATOM 466 C SER A 26 -0.370 -2.162 -2.883 1.00 0.00 C ATOM 467 O SER A 26 -1.521 -1.811 -3.142 1.00 0.00 O ATOM 468 CB SER A 26 1.623 -1.640 -4.284 1.00 0.00 C ATOM 469 OG SER A 26 1.436 -0.708 -5.342 1.00 0.00 O ATOM 0 H SER A 26 1.538 -1.911 -1.233 1.00 0.00 H new ATOM 0 HA SER A 26 0.395 -0.201 -3.244 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.678 -1.699 -4.017 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.319 -2.637 -4.604 1.00 0.00 H new ATOM 0 HG SER A 26 1.965 -0.985 -6.119 1.00 0.00 H new ATOM 475 N PHE A 27 -0.067 -3.380 -2.460 1.00 0.00 N ATOM 476 CA PHE A 27 -1.110 -4.385 -2.278 1.00 0.00 C ATOM 477 C PHE A 27 -1.500 -4.556 -0.813 1.00 0.00 C ATOM 478 O PHE A 27 -2.664 -4.813 -0.505 1.00 0.00 O ATOM 479 CB PHE A 27 -0.641 -5.717 -2.854 1.00 0.00 C ATOM 480 CG PHE A 27 -0.427 -5.555 -4.339 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.529 -5.457 -5.200 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.870 -5.497 -4.857 1.00 0.00 C ATOM 483 CE1 PHE A 27 -1.330 -5.303 -6.577 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.069 -5.342 -6.234 1.00 0.00 C ATOM 485 CZ PHE A 27 -0.031 -5.245 -7.094 1.00 0.00 C ATOM 0 H PHE A 27 0.877 -3.696 -2.238 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.998 -4.041 -2.808 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.284 -6.032 -2.371 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.382 -6.493 -2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.532 -5.500 -4.801 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.719 -5.572 -4.194 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.179 -5.229 -7.240 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.072 -5.297 -6.633 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.123 -5.125 -8.156 1.00 0.00 H new ATOM 495 N CYS A 28 -0.538 -4.417 0.092 1.00 0.00 N ATOM 496 CA CYS A 28 -0.838 -4.570 1.511 1.00 0.00 C ATOM 497 C CYS A 28 -0.724 -3.236 2.241 1.00 0.00 C ATOM 498 O CYS A 28 0.161 -3.038 3.075 1.00 0.00 O ATOM 499 CB CYS A 28 0.101 -5.596 2.144 1.00 0.00 C ATOM 500 SG CYS A 28 -0.839 -7.085 2.568 1.00 0.00 S ATOM 0 H CYS A 28 0.436 -4.203 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.865 -4.924 1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.906 -5.845 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.566 -5.179 3.037 1.00 0.00 H new ATOM 505 N ARG A 29 -1.636 -2.328 1.926 1.00 0.00 N ATOM 506 CA ARG A 29 -1.647 -1.019 2.564 1.00 0.00 C ATOM 507 C ARG A 29 -2.415 -1.084 3.884 1.00 0.00 C ATOM 508 O ARG A 29 -3.216 -0.205 4.199 1.00 0.00 O ATOM 509 CB ARG A 29 -2.292 0.025 1.642 1.00 0.00 C ATOM 510 CG ARG A 29 -3.142 -0.660 0.560 1.00 0.00 C ATOM 511 CD ARG A 29 -2.258 -1.179 -0.582 1.00 0.00 C ATOM 512 NE ARG A 29 -1.001 -0.444 -0.648 1.00 0.00 N ATOM 513 CZ ARG A 29 -0.939 0.760 -1.206 1.00 0.00 C ATOM 514 NH1 ARG A 29 -2.008 1.292 -1.730 1.00 0.00 N ATOM 515 NH2 ARG A 29 0.192 1.409 -1.232 1.00 0.00 N ATOM 0 H ARG A 29 -2.374 -2.472 1.237 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.616 -0.725 2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.915 0.700 2.228 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.518 0.632 1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.699 -1.488 0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.875 0.045 0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.055 -2.240 -0.436 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.789 -1.084 -1.529 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.155 -0.861 -0.259 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.892 0.784 -1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.960 2.216 -2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.029 0.992 -0.824 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.240 2.333 -1.660 1.00 0.00 H new ATOM 529 N LYS A 30 -2.169 -2.142 4.651 1.00 0.00 N ATOM 530 CA LYS A 30 -2.850 -2.322 5.929 1.00 0.00 C ATOM 531 C LYS A 30 -2.225 -3.468 6.711 1.00 0.00 C ATOM 532 O LYS A 30 -1.934 -3.344 7.901 1.00 0.00 O ATOM 533 CB LYS A 30 -4.320 -2.635 5.684 1.00 0.00 C ATOM 534 CG LYS A 30 -4.422 -3.888 4.819 1.00 0.00 C ATOM 535 CD LYS A 30 -5.695 -3.826 3.980 1.00 0.00 C ATOM 536 CE LYS A 30 -6.092 -5.241 3.572 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.877 -5.997 3.157 1.00 0.00 N ATOM 0 H LYS A 30 -1.509 -2.882 4.413 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.753 -1.402 6.505 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.836 -2.789 6.632 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.807 -1.795 5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.550 -3.967 4.170 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.432 -4.778 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.499 -3.359 4.550 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.533 -3.211 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.582 -5.747 4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.810 -5.207 2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.161 -6.857 2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.293 -5.402 2.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.328 -6.261 4.000 1.00 0.00 H new ATOM 551 N THR A 31 -2.028 -4.584 6.025 1.00 0.00 N ATOM 552 CA THR A 31 -1.441 -5.766 6.644 1.00 0.00 C ATOM 553 C THR A 31 -0.006 -5.482 7.063 1.00 0.00 C ATOM 554 O THR A 31 0.360 -5.648 8.227 1.00 0.00 O ATOM 555 CB THR A 31 -1.469 -6.936 5.657 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.331 -6.615 4.575 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.977 -8.195 6.361 1.00 0.00 C ATOM 0 H THR A 31 -2.266 -4.697 5.040 1.00 0.00 H new ATOM 0 HA THR A 31 -2.023 -6.026 7.528 1.00 0.00 H new ATOM 0 HB THR A 31 -0.462 -7.119 5.282 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.952 -6.962 3.741 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.995 -9.025 5.654 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.315 -8.440 7.191 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.984 -8.019 6.740 1.00 0.00 H new ATOM 565 N CYS A 32 0.800 -5.042 6.105 1.00 0.00 N ATOM 566 CA CYS A 32 2.194 -4.723 6.380 1.00 0.00 C ATOM 567 C CYS A 32 2.276 -3.508 7.293 1.00 0.00 C ATOM 568 O CYS A 32 3.352 -2.948 7.505 1.00 0.00 O ATOM 569 CB CYS A 32 2.928 -4.425 5.071 1.00 0.00 C ATOM 570 SG CYS A 32 4.329 -5.553 4.890 1.00 0.00 S ATOM 0 H CYS A 32 0.514 -4.899 5.136 1.00 0.00 H new ATOM 0 HA CYS A 32 2.661 -5.577 6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.247 -4.537 4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.277 -3.392 5.065 1.00 0.00 H new ATOM 575 N GLY A 33 1.128 -3.096 7.819 1.00 0.00 N ATOM 576 CA GLY A 33 1.082 -1.934 8.692 1.00 0.00 C ATOM 577 C GLY A 33 1.799 -0.766 8.032 1.00 0.00 C ATOM 578 O GLY A 33 2.376 0.089 8.706 1.00 0.00 O ATOM 0 H GLY A 33 0.227 -3.545 7.657 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.047 -1.666 8.901 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.551 -2.167 9.648 1.00 0.00 H new ATOM 582 N THR A 34 1.764 -0.743 6.703 1.00 0.00 N ATOM 583 CA THR A 34 2.421 0.319 5.949 1.00 0.00 C ATOM 584 C THR A 34 1.491 1.517 5.778 1.00 0.00 C ATOM 585 O THR A 34 1.946 2.655 5.661 1.00 0.00 O ATOM 586 CB THR A 34 2.841 -0.201 4.573 1.00 0.00 C ATOM 587 OG1 THR A 34 3.530 0.825 3.871 1.00 0.00 O ATOM 588 CG2 THR A 34 1.598 -0.612 3.784 1.00 0.00 C ATOM 0 H THR A 34 1.292 -1.442 6.130 1.00 0.00 H new ATOM 0 HA THR A 34 3.303 0.637 6.505 1.00 0.00 H new ATOM 0 HB THR A 34 3.497 -1.063 4.693 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.043 1.042 3.049 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.896 -0.983 2.803 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.068 -1.397 4.323 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.943 0.250 3.662 1.00 0.00 H new ATOM 596 N CYS A 35 0.189 1.254 5.768 1.00 0.00 N ATOM 597 CA CYS A 35 -0.792 2.322 5.616 1.00 0.00 C ATOM 598 C CYS A 35 -1.867 2.215 6.689 1.00 0.00 C ATOM 599 O CYS A 35 -2.283 3.222 7.264 1.00 0.00 O ATOM 600 CB CYS A 35 -1.443 2.249 4.234 1.00 0.00 C ATOM 601 SG CYS A 35 -3.079 3.021 4.303 1.00 0.00 S ATOM 0 H CYS A 35 -0.209 0.320 5.862 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.277 3.277 5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.819 2.757 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.531 1.210 3.915 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.636 2.963 3.130 1.00 0.00 H new