USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 183 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 20:sc= -1.95 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= -0.996 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.73 K(o=-15,f=-20!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -9.12! C(o=-15!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0385 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 26 GLN : amide:sc= -0.285 K(o=-0.28,f=-1.4!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.166 K(o=-0.17,f=-2) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.416 -4.101 -0.242 1.00 0.00 N ATOM 125 CA PRO A 12 -11.144 -4.081 -1.682 1.00 0.00 C ATOM 126 C PRO A 12 -9.958 -3.191 -2.036 1.00 0.00 C ATOM 127 O PRO A 12 -9.307 -3.385 -3.063 1.00 0.00 O ATOM 128 CB PRO A 12 -12.434 -3.515 -2.279 1.00 0.00 C ATOM 129 CG PRO A 12 -13.036 -2.706 -1.182 1.00 0.00 C ATOM 130 CD PRO A 12 -12.669 -3.406 0.097 1.00 0.00 C ATOM 0 HA PRO A 12 -10.881 -5.069 -2.060 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.228 -2.902 -3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.106 -4.312 -2.598 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.652 -1.686 -1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.118 -2.640 -1.294 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.528 -2.700 0.915 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.445 -4.105 0.409 1.00 0.00 H new ATOM 138 N TYR A 13 -9.681 -2.214 -1.179 1.00 0.00 N ATOM 139 CA TYR A 13 -8.574 -1.292 -1.402 1.00 0.00 C ATOM 140 C TYR A 13 -7.391 -1.632 -0.499 1.00 0.00 C ATOM 141 O TYR A 13 -7.556 -1.847 0.701 1.00 0.00 O ATOM 142 CB TYR A 13 -9.023 0.148 -1.152 1.00 0.00 C ATOM 143 CG TYR A 13 -10.341 0.493 -1.808 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.392 0.917 -3.130 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.536 0.395 -1.105 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.594 1.234 -3.733 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.743 0.709 -1.700 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.767 1.128 -3.014 1.00 0.00 C ATOM 149 OH TYR A 13 -13.966 1.442 -3.611 1.00 0.00 O ATOM 0 H TYR A 13 -10.208 -2.040 -0.323 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.256 -1.391 -2.440 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.107 0.312 -0.078 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.255 0.828 -1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.476 1.000 -3.696 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.521 0.068 -0.076 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.615 1.563 -4.761 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.662 0.627 -1.139 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.695 1.313 -2.969 1.00 0.00 H new ATOM 159 N GLU A 14 -6.200 -1.677 -1.087 1.00 0.00 N ATOM 160 CA GLU A 14 -4.990 -1.990 -0.336 1.00 0.00 C ATOM 161 C GLU A 14 -3.756 -1.424 -1.032 1.00 0.00 C ATOM 162 O GLU A 14 -3.408 -1.838 -2.139 1.00 0.00 O ATOM 163 CB GLU A 14 -4.845 -3.504 -0.169 1.00 0.00 C ATOM 164 CG GLU A 14 -3.655 -3.911 0.685 1.00 0.00 C ATOM 165 CD GLU A 14 -4.002 -4.018 2.157 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.089 -4.546 2.472 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.188 -3.573 2.993 1.00 0.00 O ATOM 0 H GLU A 14 -6.047 -1.501 -2.080 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.074 -1.529 0.648 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.756 -3.901 0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.749 -3.962 -1.153 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.273 -4.870 0.335 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.854 -3.183 0.556 1.00 0.00 H new ATOM 174 N CYS A 15 -3.098 -0.473 -0.377 1.00 0.00 N ATOM 175 CA CYS A 15 -1.903 0.152 -0.931 1.00 0.00 C ATOM 176 C CYS A 15 -0.808 -0.883 -1.169 1.00 0.00 C ATOM 177 O CYS A 15 -0.669 -1.842 -0.409 1.00 0.00 O ATOM 178 CB CYS A 15 -1.391 1.245 0.009 1.00 0.00 C ATOM 179 SG CYS A 15 -0.545 2.618 -0.838 1.00 0.00 S ATOM 0 H CYS A 15 -3.373 -0.118 0.539 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.169 0.600 -1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.232 1.645 0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.705 0.798 0.729 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.890 2.633 -2.091 1.00 0.00 H new ATOM 184 N SER A 16 -0.032 -0.683 -2.229 1.00 0.00 N ATOM 185 CA SER A 16 1.049 -1.600 -2.570 1.00 0.00 C ATOM 186 C SER A 16 2.403 -1.008 -2.193 1.00 0.00 C ATOM 187 O SER A 16 3.204 -1.645 -1.509 1.00 0.00 O ATOM 188 CB SER A 16 1.020 -1.924 -4.065 1.00 0.00 C ATOM 189 OG SER A 16 2.205 -2.589 -4.467 1.00 0.00 O ATOM 0 H SER A 16 -0.132 0.107 -2.867 1.00 0.00 H new ATOM 0 HA SER A 16 0.903 -2.520 -2.003 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.155 -2.549 -4.288 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.904 -1.004 -4.637 1.00 0.00 H new ATOM 0 HG SER A 16 2.160 -2.786 -5.426 1.00 0.00 H new ATOM 195 N VAL A 17 2.653 0.217 -2.645 1.00 0.00 N ATOM 196 CA VAL A 17 3.910 0.898 -2.355 1.00 0.00 C ATOM 197 C VAL A 17 4.379 0.603 -0.935 1.00 0.00 C ATOM 198 O VAL A 17 5.554 0.312 -0.705 1.00 0.00 O ATOM 199 CB VAL A 17 3.777 2.422 -2.534 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.723 2.783 -4.010 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.545 2.938 -1.805 1.00 0.00 C ATOM 0 H VAL A 17 2.002 0.758 -3.214 1.00 0.00 H new ATOM 0 HA VAL A 17 4.646 0.520 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 17 4.655 2.900 -2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.629 3.864 -4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.637 2.448 -4.500 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.864 2.297 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.466 4.017 -1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.655 2.455 -2.208 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.630 2.712 -0.742 1.00 0.00 H new ATOM 211 N CYS A 18 3.454 0.679 0.016 1.00 0.00 N ATOM 212 CA CYS A 18 3.772 0.420 1.415 1.00 0.00 C ATOM 213 C CYS A 18 3.133 -0.883 1.887 1.00 0.00 C ATOM 214 O CYS A 18 3.746 -1.659 2.617 1.00 0.00 O ATOM 215 CB CYS A 18 3.296 1.581 2.291 1.00 0.00 C ATOM 216 SG CYS A 18 1.489 1.815 2.297 1.00 0.00 S ATOM 0 H CYS A 18 2.478 0.918 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 18 4.854 0.326 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.633 1.413 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.770 2.500 1.946 1.00 0.00 H new ATOM 0 HG CYS A 18 1.079 2.055 1.087 1.00 0.00 H new ATOM 221 N GLY A 19 1.894 -1.115 1.462 1.00 0.00 N ATOM 222 CA GLY A 19 1.192 -2.325 1.850 1.00 0.00 C ATOM 223 C GLY A 19 0.091 -2.058 2.857 1.00 0.00 C ATOM 224 O GLY A 19 -0.297 -2.948 3.614 1.00 0.00 O ATOM 0 H GLY A 19 1.365 -0.487 0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.764 -2.793 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.903 -3.034 2.273 1.00 0.00 H new ATOM 228 N LYS A 20 -0.414 -0.829 2.867 1.00 0.00 N ATOM 229 CA LYS A 20 -1.477 -0.446 3.789 1.00 0.00 C ATOM 230 C LYS A 20 -2.842 -0.853 3.245 1.00 0.00 C ATOM 231 O LYS A 20 -2.959 -1.293 2.101 1.00 0.00 O ATOM 232 CB LYS A 20 -1.445 1.064 4.037 1.00 0.00 C ATOM 233 CG LYS A 20 -2.053 1.475 5.367 1.00 0.00 C ATOM 234 CD LYS A 20 -1.451 2.773 5.878 1.00 0.00 C ATOM 235 CE LYS A 20 -1.507 2.854 7.396 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.603 4.261 7.874 1.00 0.00 N ATOM 0 H LYS A 20 -0.104 -0.081 2.247 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.311 -0.967 4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.412 1.408 3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.980 1.567 3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.131 1.592 5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.893 0.685 6.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.416 2.850 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.988 3.618 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.365 2.288 7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.617 2.387 7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.639 4.273 8.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.772 4.795 7.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.466 4.699 7.493 1.00 0.00 H new ATOM 250 N ALA A 21 -3.872 -0.704 4.071 1.00 0.00 N ATOM 251 CA ALA A 21 -5.230 -1.053 3.671 1.00 0.00 C ATOM 252 C ALA A 21 -6.210 0.060 4.026 1.00 0.00 C ATOM 253 O ALA A 21 -5.959 0.858 4.929 1.00 0.00 O ATOM 254 CB ALA A 21 -5.652 -2.360 4.324 1.00 0.00 C ATOM 0 H ALA A 21 -3.792 -0.344 5.022 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.243 -1.180 2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.668 -2.609 4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.974 -3.156 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.617 -2.253 5.408 1.00 0.00 H new ATOM 260 N PHE A 22 -7.329 0.107 3.310 1.00 0.00 N ATOM 261 CA PHE A 22 -8.347 1.123 3.549 1.00 0.00 C ATOM 262 C PHE A 22 -9.725 0.623 3.126 1.00 0.00 C ATOM 263 O PHE A 22 -9.841 -0.335 2.361 1.00 0.00 O ATOM 264 CB PHE A 22 -8.003 2.408 2.791 1.00 0.00 C ATOM 265 CG PHE A 22 -6.604 2.893 3.038 1.00 0.00 C ATOM 266 CD1 PHE A 22 -6.331 3.756 4.087 1.00 0.00 C ATOM 267 CD2 PHE A 22 -5.561 2.486 2.222 1.00 0.00 C ATOM 268 CE1 PHE A 22 -5.044 4.205 4.316 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.272 2.931 2.446 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.013 3.791 3.495 1.00 0.00 C ATOM 0 H PHE A 22 -7.553 -0.547 2.560 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.370 1.335 4.618 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.136 2.237 1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.706 3.190 3.079 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.133 4.082 4.733 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.758 1.813 1.401 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.845 4.879 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.468 2.607 1.802 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.006 4.139 3.673 1.00 0.00 H new ATOM 280 N SER A 23 -10.766 1.277 3.630 1.00 0.00 N ATOM 281 CA SER A 23 -12.137 0.897 3.308 1.00 0.00 C ATOM 282 C SER A 23 -12.637 1.653 2.081 1.00 0.00 C ATOM 283 O SER A 23 -13.276 1.077 1.200 1.00 0.00 O ATOM 284 CB SER A 23 -13.057 1.170 4.500 1.00 0.00 C ATOM 285 OG SER A 23 -12.578 2.254 5.276 1.00 0.00 O ATOM 0 H SER A 23 -10.687 2.073 4.263 1.00 0.00 H new ATOM 0 HA SER A 23 -12.149 -0.170 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.063 1.390 4.144 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.127 0.277 5.121 1.00 0.00 H new ATOM 0 HG SER A 23 -13.184 2.409 6.030 1.00 0.00 H new ATOM 291 N HIS A 24 -12.341 2.949 2.031 1.00 0.00 N ATOM 292 CA HIS A 24 -12.760 3.786 0.912 1.00 0.00 C ATOM 293 C HIS A 24 -11.550 4.325 0.155 1.00 0.00 C ATOM 294 O HIS A 24 -10.426 4.289 0.656 1.00 0.00 O ATOM 295 CB HIS A 24 -13.624 4.945 1.410 1.00 0.00 C ATOM 296 CG HIS A 24 -14.733 5.310 0.473 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.657 6.370 -0.407 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.950 4.750 0.281 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.780 6.446 -1.098 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.581 5.474 -0.701 1.00 0.00 N ATOM 0 H HIS A 24 -11.813 3.441 2.752 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.349 3.172 0.230 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -14.049 4.680 2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.991 5.818 1.568 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.350 3.893 0.803 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.005 7.179 -1.859 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.516 5.291 -1.065 1.00 0.00 H new ATOM 308 N ARG A 25 -11.789 4.825 -1.053 1.00 0.00 N ATOM 309 CA ARG A 25 -10.719 5.370 -1.880 1.00 0.00 C ATOM 310 C ARG A 25 -10.207 6.688 -1.307 1.00 0.00 C ATOM 311 O ARG A 25 -9.013 6.845 -1.057 1.00 0.00 O ATOM 312 CB ARG A 25 -11.210 5.581 -3.313 1.00 0.00 C ATOM 313 CG ARG A 25 -11.293 4.298 -4.124 1.00 0.00 C ATOM 314 CD ARG A 25 -9.913 3.721 -4.398 1.00 0.00 C ATOM 315 NE ARG A 25 -9.895 2.893 -5.600 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.952 3.385 -6.833 1.00 0.00 C ATOM 317 NH1 ARG A 25 -10.029 4.694 -7.025 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.931 2.566 -7.877 1.00 0.00 N ATOM 0 H ARG A 25 -12.714 4.864 -1.481 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.898 4.653 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.195 6.048 -3.286 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.541 6.278 -3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.895 3.565 -3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.800 4.496 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.195 4.534 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.593 3.126 -3.543 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.835 1.881 -5.487 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.045 5.327 -6.225 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.073 5.069 -7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.871 1.558 -7.733 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.975 2.945 -8.823 1.00 0.00 H new ATOM 332 N GLN A 26 -11.120 7.632 -1.102 1.00 0.00 N ATOM 333 CA GLN A 26 -10.760 8.937 -0.559 1.00 0.00 C ATOM 334 C GLN A 26 -9.658 8.807 0.486 1.00 0.00 C ATOM 335 O GLN A 26 -8.750 9.636 0.552 1.00 0.00 O ATOM 336 CB GLN A 26 -11.987 9.612 0.057 1.00 0.00 C ATOM 337 CG GLN A 26 -11.940 11.131 -0.005 1.00 0.00 C ATOM 338 CD GLN A 26 -11.063 11.732 1.076 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.958 11.193 2.178 1.00 0.00 O ATOM 340 NE2 GLN A 26 -10.426 12.855 0.765 1.00 0.00 N ATOM 0 H GLN A 26 -12.113 7.518 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.387 9.553 -1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.881 9.263 -0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.078 9.302 1.098 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -11.569 11.440 -0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.951 11.526 0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.542 13.267 -0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.821 13.305 1.452 1.00 0.00 H new ATOM 349 N SER A 27 -9.743 7.761 1.302 1.00 0.00 N ATOM 350 CA SER A 27 -8.755 7.525 2.348 1.00 0.00 C ATOM 351 C SER A 27 -7.425 7.079 1.748 1.00 0.00 C ATOM 352 O SER A 27 -6.388 7.706 1.972 1.00 0.00 O ATOM 353 CB SER A 27 -9.264 6.468 3.330 1.00 0.00 C ATOM 354 OG SER A 27 -10.275 6.997 4.170 1.00 0.00 O ATOM 0 H SER A 27 -10.486 7.064 1.259 1.00 0.00 H new ATOM 0 HA SER A 27 -8.597 8.462 2.883 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.656 5.613 2.778 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.436 6.103 3.938 1.00 0.00 H new ATOM 0 HG SER A 27 -10.585 6.301 4.787 1.00 0.00 H new ATOM 360 N LEU A 28 -7.462 5.993 0.984 1.00 0.00 N ATOM 361 CA LEU A 28 -6.261 5.462 0.350 1.00 0.00 C ATOM 362 C LEU A 28 -5.533 6.549 -0.435 1.00 0.00 C ATOM 363 O LEU A 28 -4.303 6.606 -0.441 1.00 0.00 O ATOM 364 CB LEU A 28 -6.621 4.301 -0.579 1.00 0.00 C ATOM 365 CG LEU A 28 -5.553 3.900 -1.598 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.298 3.412 -0.892 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.088 2.830 -2.538 1.00 0.00 C ATOM 0 H LEU A 28 -8.311 5.463 0.789 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.597 5.099 1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.855 3.431 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.530 4.563 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.294 4.779 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.550 3.131 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.903 4.208 -0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.541 2.547 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.315 2.557 -3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.375 1.950 -1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.958 3.215 -3.070 1.00 0.00 H new ATOM 379 N SER A 29 -6.301 7.410 -1.094 1.00 0.00 N ATOM 380 CA SER A 29 -5.730 8.495 -1.883 1.00 0.00 C ATOM 381 C SER A 29 -4.977 9.478 -0.991 1.00 0.00 C ATOM 382 O SER A 29 -3.771 9.674 -1.143 1.00 0.00 O ATOM 383 CB SER A 29 -6.830 9.228 -2.654 1.00 0.00 C ATOM 384 OG SER A 29 -7.380 8.402 -3.666 1.00 0.00 O ATOM 0 H SER A 29 -7.320 7.377 -1.097 1.00 0.00 H new ATOM 0 HA SER A 29 -5.025 8.062 -2.593 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.616 9.538 -1.966 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.423 10.135 -3.101 1.00 0.00 H new ATOM 0 HG SER A 29 -8.082 8.892 -4.143 1.00 0.00 H new ATOM 390 N VAL A 30 -5.698 10.093 -0.059 1.00 0.00 N ATOM 391 CA VAL A 30 -5.100 11.055 0.859 1.00 0.00 C ATOM 392 C VAL A 30 -3.881 10.463 1.558 1.00 0.00 C ATOM 393 O VAL A 30 -3.074 11.187 2.142 1.00 0.00 O ATOM 394 CB VAL A 30 -6.112 11.521 1.922 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.460 12.498 2.888 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.331 12.146 1.259 1.00 0.00 C ATOM 0 H VAL A 30 -6.697 9.942 0.080 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.792 11.913 0.262 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.442 10.652 2.491 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.190 12.816 3.632 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.622 12.012 3.387 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.100 13.367 2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.036 12.470 2.025 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.021 13.005 0.664 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.810 11.411 0.612 1.00 0.00 H new ATOM 406 N HIS A 31 -3.753 9.142 1.494 1.00 0.00 N ATOM 407 CA HIS A 31 -2.632 8.451 2.121 1.00 0.00 C ATOM 408 C HIS A 31 -1.481 8.278 1.134 1.00 0.00 C ATOM 409 O HIS A 31 -0.379 8.779 1.358 1.00 0.00 O ATOM 410 CB HIS A 31 -3.076 7.086 2.648 1.00 0.00 C ATOM 411 CG HIS A 31 -1.976 6.071 2.684 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.020 6.031 3.677 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.683 5.053 1.841 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.186 5.033 3.443 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.567 4.423 2.335 1.00 0.00 N ATOM 0 H HIS A 31 -4.412 8.528 1.014 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.284 9.059 2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.480 7.208 3.653 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.886 6.710 2.022 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.226 4.786 0.946 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.663 4.762 4.054 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.107 3.615 1.915 1.00 0.00 H new ATOM 423 N GLN A 32 -1.745 7.565 0.043 1.00 0.00 N ATOM 424 CA GLN A 32 -0.730 7.326 -0.976 1.00 0.00 C ATOM 425 C GLN A 32 0.128 8.568 -1.193 1.00 0.00 C ATOM 426 O GLN A 32 1.347 8.475 -1.331 1.00 0.00 O ATOM 427 CB GLN A 32 -1.388 6.909 -2.292 1.00 0.00 C ATOM 428 CG GLN A 32 -1.770 5.438 -2.343 1.00 0.00 C ATOM 429 CD GLN A 32 -2.764 5.131 -3.445 1.00 0.00 C ATOM 430 OE1 GLN A 32 -3.687 5.906 -3.699 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.581 3.995 -4.108 1.00 0.00 N ATOM 0 H GLN A 32 -2.652 7.144 -0.157 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.085 6.519 -0.628 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.281 7.513 -2.449 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.707 7.127 -3.114 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.872 4.838 -2.492 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.195 5.143 -1.383 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.803 3.382 -3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.219 3.735 -4.861 1.00 0.00 H new ATOM 440 N ARG A 33 -0.518 9.729 -1.223 1.00 0.00 N ATOM 441 CA ARG A 33 0.185 10.990 -1.425 1.00 0.00 C ATOM 442 C ARG A 33 1.460 11.041 -0.588 1.00 0.00 C ATOM 443 O ARG A 33 2.509 11.476 -1.064 1.00 0.00 O ATOM 444 CB ARG A 33 -0.722 12.168 -1.065 1.00 0.00 C ATOM 445 CG ARG A 33 -1.451 11.993 0.257 1.00 0.00 C ATOM 446 CD ARG A 33 -2.098 13.292 0.712 1.00 0.00 C ATOM 447 NE ARG A 33 -3.321 13.583 -0.030 1.00 0.00 N ATOM 448 CZ ARG A 33 -4.113 14.617 0.234 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.810 15.453 1.217 1.00 0.00 N ATOM 450 NH2 ARG A 33 -5.209 14.815 -0.486 1.00 0.00 N ATOM 0 H ARG A 33 -1.527 9.822 -1.110 1.00 0.00 H new ATOM 0 HA ARG A 33 0.459 11.060 -2.478 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.123 13.077 -1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.456 12.307 -1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.214 11.222 0.154 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.750 11.648 1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.326 13.230 1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.392 14.113 0.584 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.582 12.958 -0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.968 15.303 1.772 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.419 16.246 1.418 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.445 14.173 -1.243 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.816 15.609 -0.283 1.00 0.00 H new ATOM 464 N ILE A 34 1.361 10.595 0.659 1.00 0.00 N ATOM 465 CA ILE A 34 2.507 10.589 1.561 1.00 0.00 C ATOM 466 C ILE A 34 3.746 10.028 0.873 1.00 0.00 C ATOM 467 O ILE A 34 4.861 10.501 1.095 1.00 0.00 O ATOM 468 CB ILE A 34 2.220 9.765 2.830 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.324 8.269 2.527 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.843 10.105 3.382 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.063 7.389 3.730 1.00 0.00 C ATOM 0 H ILE A 34 0.500 10.233 1.068 1.00 0.00 H new ATOM 0 HA ILE A 34 2.691 11.625 1.844 1.00 0.00 H new ATOM 0 HB ILE A 34 2.965 10.016 3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.613 8.016 1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.319 8.054 2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.655 9.515 4.279 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.802 11.166 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.085 9.879 2.633 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.154 6.342 3.441 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.790 7.615 4.510 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.057 7.576 4.106 1.00 0.00 H new ATOM 483 N HIS A 35 3.543 9.016 0.034 1.00 0.00 N ATOM 484 CA HIS A 35 4.644 8.391 -0.690 1.00 0.00 C ATOM 485 C HIS A 35 5.151 9.304 -1.802 1.00 0.00 C ATOM 486 O HIS A 35 6.329 9.269 -2.158 1.00 0.00 O ATOM 487 CB HIS A 35 4.201 7.050 -1.276 1.00 0.00 C ATOM 488 CG HIS A 35 3.380 6.226 -0.333 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.784 5.927 0.952 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.172 5.637 -0.493 1.00 0.00 C ATOM 491 CE1 HIS A 35 2.860 5.189 1.540 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.871 4.999 0.685 1.00 0.00 N ATOM 0 H HIS A 35 2.627 8.612 -0.161 1.00 0.00 H new ATOM 0 HA HIS A 35 5.458 8.220 0.014 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.624 7.232 -2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.084 6.481 -1.568 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.559 5.664 -1.382 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.905 4.806 2.549 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.022 4.465 0.870 1.00 0.00 H new