USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 180:sc= -2.4 USER MOD Set 1.2: A 18 CYS SG : rot -163:sc= 0.33 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.508 K(o=-1.8,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.262 X(o=-1.8,f=-2.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.0795 (180deg=-0.406) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.55 K(o=-4.6,f=-6.3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.699 -1.395 0.643 1.00 0.00 N ATOM 100 CA ARG A 11 15.345 -0.154 -0.037 1.00 0.00 C ATOM 101 C ARG A 11 15.629 1.053 0.852 1.00 0.00 C ATOM 102 O ARG A 11 15.620 0.966 2.080 1.00 0.00 O ATOM 103 CB ARG A 11 13.868 -0.170 -0.437 1.00 0.00 C ATOM 104 CG ARG A 11 13.570 -1.067 -1.628 1.00 0.00 C ATOM 105 CD ARG A 11 13.447 -2.524 -1.211 1.00 0.00 C ATOM 106 NE ARG A 11 12.780 -3.330 -2.230 1.00 0.00 N ATOM 107 CZ ARG A 11 11.461 -3.466 -2.314 1.00 0.00 C ATOM 108 NH1 ARG A 11 10.672 -2.851 -1.443 1.00 0.00 N ATOM 109 NH2 ARG A 11 10.930 -4.217 -3.270 1.00 0.00 N ATOM 0 HA ARG A 11 15.957 -0.074 -0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.273 -0.501 0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.552 0.847 -0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.645 -0.745 -2.105 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.363 -0.965 -2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.440 -2.931 -1.019 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.890 -2.588 -0.276 1.00 0.00 H new ATOM 0 HE ARG A 11 13.359 -3.815 -2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.078 -2.273 -0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.660 -2.956 -1.509 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.534 -4.691 -3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.917 -4.321 -3.334 1.00 0.00 H new ATOM 123 N PRO A 12 15.888 2.207 0.219 1.00 0.00 N ATOM 124 CA PRO A 12 16.179 3.453 0.933 1.00 0.00 C ATOM 125 C PRO A 12 14.955 4.009 1.652 1.00 0.00 C ATOM 126 O PRO A 12 15.056 4.517 2.770 1.00 0.00 O ATOM 127 CB PRO A 12 16.622 4.405 -0.181 1.00 0.00 C ATOM 128 CG PRO A 12 15.971 3.876 -1.412 1.00 0.00 C ATOM 129 CD PRO A 12 15.915 2.383 -1.243 1.00 0.00 C ATOM 0 HA PRO A 12 16.926 3.310 1.713 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.308 5.428 0.024 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.707 4.419 -0.282 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.971 4.292 -1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.540 4.147 -2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.030 1.958 -1.716 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.781 1.895 -1.691 1.00 0.00 H new ATOM 137 N PHE A 13 13.798 3.910 1.005 1.00 0.00 N ATOM 138 CA PHE A 13 12.554 4.404 1.583 1.00 0.00 C ATOM 139 C PHE A 13 11.600 3.252 1.886 1.00 0.00 C ATOM 140 O PHE A 13 11.769 2.142 1.382 1.00 0.00 O ATOM 141 CB PHE A 13 11.884 5.399 0.632 1.00 0.00 C ATOM 142 CG PHE A 13 12.588 6.723 0.558 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.880 6.810 0.065 1.00 0.00 C ATOM 144 CD2 PHE A 13 11.957 7.882 0.982 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.530 8.028 -0.006 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.602 9.103 0.914 1.00 0.00 C ATOM 147 CZ PHE A 13 13.891 9.176 0.421 1.00 0.00 C ATOM 0 H PHE A 13 13.696 3.492 0.080 1.00 0.00 H new ATOM 0 HA PHE A 13 12.793 4.910 2.518 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.841 4.963 -0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.855 5.561 0.954 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.385 5.915 -0.268 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.950 7.831 1.370 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.536 8.082 -0.395 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.099 9.999 1.246 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.398 10.128 0.370 1.00 0.00 H new ATOM 157 N LYS A 14 10.597 3.524 2.714 1.00 0.00 N ATOM 158 CA LYS A 14 9.615 2.513 3.085 1.00 0.00 C ATOM 159 C LYS A 14 8.308 3.161 3.530 1.00 0.00 C ATOM 160 O LYS A 14 8.311 4.221 4.158 1.00 0.00 O ATOM 161 CB LYS A 14 10.164 1.627 4.206 1.00 0.00 C ATOM 162 CG LYS A 14 9.180 0.574 4.686 1.00 0.00 C ATOM 163 CD LYS A 14 8.339 1.085 5.845 1.00 0.00 C ATOM 164 CE LYS A 14 7.668 -0.058 6.592 1.00 0.00 C ATOM 165 NZ LYS A 14 8.517 -0.570 7.703 1.00 0.00 N ATOM 0 H LYS A 14 10.443 4.437 3.141 1.00 0.00 H new ATOM 0 HA LYS A 14 9.415 1.898 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.070 1.133 3.856 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.449 2.257 5.049 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.528 0.282 3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.723 -0.319 4.995 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.969 1.650 6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.580 1.772 5.470 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.713 0.281 6.992 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.452 -0.869 5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.024 -1.348 8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.419 -0.917 7.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.702 0.197 8.381 1.00 0.00 H new ATOM 179 N CYS A 15 7.192 2.519 3.203 1.00 0.00 N ATOM 180 CA CYS A 15 5.878 3.031 3.569 1.00 0.00 C ATOM 181 C CYS A 15 5.411 2.436 4.894 1.00 0.00 C ATOM 182 O CYS A 15 5.468 1.224 5.096 1.00 0.00 O ATOM 183 CB CYS A 15 4.860 2.717 2.470 1.00 0.00 C ATOM 184 SG CYS A 15 3.138 3.110 2.917 1.00 0.00 S ATOM 0 H CYS A 15 7.172 1.641 2.684 1.00 0.00 H new ATOM 0 HA CYS A 15 5.957 4.112 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.127 3.274 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.927 1.658 2.220 1.00 0.00 H new ATOM 0 HG CYS A 15 2.353 2.812 1.924 1.00 0.00 H new ATOM 189 N ASN A 16 4.950 3.299 5.794 1.00 0.00 N ATOM 190 CA ASN A 16 4.474 2.859 7.101 1.00 0.00 C ATOM 191 C ASN A 16 3.003 2.461 7.038 1.00 0.00 C ATOM 192 O ASN A 16 2.505 1.750 7.910 1.00 0.00 O ATOM 193 CB ASN A 16 4.671 3.966 8.138 1.00 0.00 C ATOM 194 CG ASN A 16 6.102 4.464 8.188 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.379 5.623 7.878 1.00 0.00 O ATOM 196 ND2 ASN A 16 7.020 3.588 8.580 1.00 0.00 N ATOM 0 H ASN A 16 4.896 4.306 5.642 1.00 0.00 H new ATOM 0 HA ASN A 16 5.056 1.986 7.397 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.007 4.799 7.906 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.384 3.594 9.122 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.000 3.866 8.634 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.745 2.637 8.828 1.00 0.00 H new ATOM 203 N GLU A 17 2.314 2.924 6.000 1.00 0.00 N ATOM 204 CA GLU A 17 0.899 2.616 5.824 1.00 0.00 C ATOM 205 C GLU A 17 0.690 1.119 5.617 1.00 0.00 C ATOM 206 O GLU A 17 -0.043 0.473 6.366 1.00 0.00 O ATOM 207 CB GLU A 17 0.330 3.391 4.634 1.00 0.00 C ATOM 208 CG GLU A 17 0.698 4.865 4.635 1.00 0.00 C ATOM 209 CD GLU A 17 -0.115 5.668 5.632 1.00 0.00 C ATOM 210 OE1 GLU A 17 -0.549 5.087 6.648 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.317 6.878 5.396 1.00 0.00 O ATOM 0 H GLU A 17 2.712 3.513 5.269 1.00 0.00 H new ATOM 0 HA GLU A 17 0.372 2.917 6.730 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.688 2.936 3.710 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.756 3.296 4.635 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.758 4.971 4.867 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.548 5.274 3.636 1.00 0.00 H new ATOM 218 N CYS A 18 1.340 0.572 4.594 1.00 0.00 N ATOM 219 CA CYS A 18 1.226 -0.848 4.286 1.00 0.00 C ATOM 220 C CYS A 18 2.571 -1.550 4.448 1.00 0.00 C ATOM 221 O CYS A 18 2.657 -2.618 5.052 1.00 0.00 O ATOM 222 CB CYS A 18 0.706 -1.041 2.860 1.00 0.00 C ATOM 223 SG CYS A 18 1.834 -0.427 1.568 1.00 0.00 S ATOM 0 H CYS A 18 1.951 1.092 3.964 1.00 0.00 H new ATOM 0 HA CYS A 18 0.519 -1.291 4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.522 -2.102 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.253 -0.532 2.762 1.00 0.00 H new ATOM 0 HG CYS A 18 1.184 -0.300 0.449 1.00 0.00 H new ATOM 228 N GLY A 19 3.620 -0.940 3.904 1.00 0.00 N ATOM 229 CA GLY A 19 4.947 -1.520 4.000 1.00 0.00 C ATOM 230 C GLY A 19 5.631 -1.628 2.651 1.00 0.00 C ATOM 231 O GLY A 19 6.524 -2.455 2.464 1.00 0.00 O ATOM 0 H GLY A 19 3.574 -0.055 3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.559 -0.912 4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.876 -2.511 4.448 1.00 0.00 H new ATOM 235 N LYS A 20 5.211 -0.792 1.708 1.00 0.00 N ATOM 236 CA LYS A 20 5.788 -0.796 0.369 1.00 0.00 C ATOM 237 C LYS A 20 7.167 -0.143 0.368 1.00 0.00 C ATOM 238 O LYS A 20 7.473 0.683 1.226 1.00 0.00 O ATOM 239 CB LYS A 20 4.865 -0.064 -0.608 1.00 0.00 C ATOM 240 CG LYS A 20 5.405 -0.006 -2.027 1.00 0.00 C ATOM 241 CD LYS A 20 5.322 -1.360 -2.711 1.00 0.00 C ATOM 242 CE LYS A 20 4.001 -1.535 -3.444 1.00 0.00 C ATOM 243 NZ LYS A 20 3.892 -0.624 -4.617 1.00 0.00 N ATOM 0 H LYS A 20 4.472 -0.102 1.846 1.00 0.00 H new ATOM 0 HA LYS A 20 5.896 -1.833 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.894 -0.559 -0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.701 0.952 -0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.841 0.728 -2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.442 0.331 -2.009 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.147 -1.464 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.435 -2.151 -1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.905 -2.568 -3.777 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.177 -1.343 -2.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.208 -1.013 -5.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.571 0.313 -4.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.822 -0.535 -5.075 1.00 0.00 H new ATOM 257 N GLY A 21 7.994 -0.520 -0.602 1.00 0.00 N ATOM 258 CA GLY A 21 9.330 0.040 -0.696 1.00 0.00 C ATOM 259 C GLY A 21 9.660 0.520 -2.095 1.00 0.00 C ATOM 260 O GLY A 21 9.250 -0.091 -3.082 1.00 0.00 O ATOM 0 H GLY A 21 7.763 -1.203 -1.324 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.422 0.873 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.058 -0.712 -0.392 1.00 0.00 H new ATOM 264 N PHE A 22 10.401 1.620 -2.183 1.00 0.00 N ATOM 265 CA PHE A 22 10.784 2.184 -3.472 1.00 0.00 C ATOM 266 C PHE A 22 12.250 2.606 -3.467 1.00 0.00 C ATOM 267 O PHE A 22 12.862 2.752 -2.410 1.00 0.00 O ATOM 268 CB PHE A 22 9.897 3.384 -3.811 1.00 0.00 C ATOM 269 CG PHE A 22 8.435 3.047 -3.882 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.685 2.911 -2.725 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.810 2.868 -5.106 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.339 2.601 -2.788 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.465 2.558 -5.175 1.00 0.00 C ATOM 274 CZ PHE A 22 5.729 2.425 -4.014 1.00 0.00 C ATOM 0 H PHE A 22 10.748 2.139 -1.376 1.00 0.00 H new ATOM 0 HA PHE A 22 10.649 1.415 -4.232 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.047 4.160 -3.060 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.213 3.800 -4.768 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.157 3.049 -1.763 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.381 2.972 -6.017 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.765 2.497 -1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.990 2.420 -6.135 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.678 2.184 -4.065 1.00 0.00 H new ATOM 284 N GLY A 23 12.808 2.799 -4.659 1.00 0.00 N ATOM 285 CA GLY A 23 14.198 3.202 -4.771 1.00 0.00 C ATOM 286 C GLY A 23 14.392 4.686 -4.534 1.00 0.00 C ATOM 287 O GLY A 23 15.308 5.093 -3.819 1.00 0.00 O ATOM 0 H GLY A 23 12.322 2.683 -5.548 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.795 2.641 -4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.569 2.944 -5.763 1.00 0.00 H new ATOM 291 N ARG A 24 13.530 5.498 -5.138 1.00 0.00 N ATOM 292 CA ARG A 24 13.613 6.946 -4.991 1.00 0.00 C ATOM 293 C ARG A 24 12.487 7.469 -4.104 1.00 0.00 C ATOM 294 O ARG A 24 11.476 6.795 -3.906 1.00 0.00 O ATOM 295 CB ARG A 24 13.553 7.623 -6.362 1.00 0.00 C ATOM 296 CG ARG A 24 14.482 6.999 -7.390 1.00 0.00 C ATOM 297 CD ARG A 24 15.940 7.142 -6.984 1.00 0.00 C ATOM 298 NE ARG A 24 16.520 8.396 -7.457 1.00 0.00 N ATOM 299 CZ ARG A 24 16.805 8.639 -8.732 1.00 0.00 C ATOM 300 NH1 ARG A 24 16.566 7.718 -9.655 1.00 0.00 N ATOM 301 NH2 ARG A 24 17.331 9.805 -9.085 1.00 0.00 N ATOM 0 H ARG A 24 12.766 5.178 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 24 14.565 7.184 -4.517 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.530 7.579 -6.735 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.806 8.677 -6.249 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.238 5.943 -7.509 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.325 7.473 -8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.020 7.092 -5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.511 6.305 -7.384 1.00 0.00 H new ATOM 0 HE ARG A 24 16.717 9.125 -6.771 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.162 6.820 -9.387 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.786 7.907 -10.633 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.517 10.516 -8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.549 9.991 -10.064 1.00 0.00 H new ATOM 315 N ARG A 25 12.669 8.673 -3.573 1.00 0.00 N ATOM 316 CA ARG A 25 11.670 9.285 -2.706 1.00 0.00 C ATOM 317 C ARG A 25 10.371 9.537 -3.466 1.00 0.00 C ATOM 318 O ARG A 25 9.340 8.933 -3.171 1.00 0.00 O ATOM 319 CB ARG A 25 12.199 10.600 -2.130 1.00 0.00 C ATOM 320 CG ARG A 25 11.112 11.624 -1.852 1.00 0.00 C ATOM 321 CD ARG A 25 9.977 11.025 -1.036 1.00 0.00 C ATOM 322 NE ARG A 25 9.332 12.019 -0.183 1.00 0.00 N ATOM 323 CZ ARG A 25 8.633 13.047 -0.651 1.00 0.00 C ATOM 324 NH1 ARG A 25 8.490 13.215 -1.958 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.076 13.910 0.189 1.00 0.00 N ATOM 0 H ARG A 25 13.500 9.244 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 25 11.465 8.595 -1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.735 10.392 -1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.920 11.028 -2.827 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.538 12.472 -1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.721 12.006 -2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.238 10.590 -1.708 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.363 10.214 -0.419 1.00 0.00 H new ATOM 0 HE ARG A 25 9.423 11.919 0.828 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.917 12.554 -2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.953 14.005 -2.315 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.184 13.784 1.195 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.540 14.699 -0.172 1.00 0.00 H new ATOM 339 N SER A 26 10.430 10.433 -4.447 1.00 0.00 N ATOM 340 CA SER A 26 9.258 10.768 -5.247 1.00 0.00 C ATOM 341 C SER A 26 8.496 9.509 -5.649 1.00 0.00 C ATOM 342 O SER A 26 7.269 9.517 -5.749 1.00 0.00 O ATOM 343 CB SER A 26 9.673 11.547 -6.496 1.00 0.00 C ATOM 344 OG SER A 26 10.348 12.744 -6.150 1.00 0.00 O ATOM 0 H SER A 26 11.277 10.939 -4.706 1.00 0.00 H new ATOM 0 HA SER A 26 8.601 11.391 -4.640 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.320 10.927 -7.117 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.791 11.782 -7.091 1.00 0.00 H new ATOM 0 HG SER A 26 10.604 13.223 -6.966 1.00 0.00 H new ATOM 350 N HIS A 27 9.233 8.427 -5.878 1.00 0.00 N ATOM 351 CA HIS A 27 8.629 7.158 -6.269 1.00 0.00 C ATOM 352 C HIS A 27 7.670 6.658 -5.192 1.00 0.00 C ATOM 353 O HIS A 27 6.589 6.153 -5.494 1.00 0.00 O ATOM 354 CB HIS A 27 9.712 6.111 -6.530 1.00 0.00 C ATOM 355 CG HIS A 27 10.500 6.363 -7.778 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.740 5.807 -8.010 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.218 7.116 -8.867 1.00 0.00 C ATOM 358 CE1 HIS A 27 12.187 6.207 -9.187 1.00 0.00 C ATOM 359 NE2 HIS A 27 11.282 7.002 -9.728 1.00 0.00 N ATOM 0 H HIS A 27 10.250 8.403 -5.800 1.00 0.00 H new ATOM 0 HA HIS A 27 8.064 7.321 -7.187 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.393 6.085 -5.679 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.247 5.128 -6.596 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.323 7.698 -9.029 1.00 0.00 H new ATOM 0 HE1 HIS A 27 13.132 5.931 -9.631 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.360 7.457 -10.637 1.00 0.00 H new ATOM 367 N LEU A 28 8.074 6.802 -3.935 1.00 0.00 N ATOM 368 CA LEU A 28 7.252 6.365 -2.812 1.00 0.00 C ATOM 369 C LEU A 28 6.167 7.391 -2.500 1.00 0.00 C ATOM 370 O LEU A 28 5.000 7.041 -2.327 1.00 0.00 O ATOM 371 CB LEU A 28 8.123 6.135 -1.575 1.00 0.00 C ATOM 372 CG LEU A 28 7.396 6.149 -0.230 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.560 4.890 -0.063 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.391 6.287 0.913 1.00 0.00 C ATOM 0 H LEU A 28 8.966 7.218 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 28 6.771 5.427 -3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.626 5.174 -1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.899 6.901 -1.554 1.00 0.00 H new ATOM 0 HG LEU A 28 6.728 7.010 -0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.050 4.917 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.822 4.834 -0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.208 4.015 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.856 6.295 1.862 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.085 5.447 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.946 7.218 0.802 1.00 0.00 H new ATOM 386 N ALA A 29 6.560 8.658 -2.432 1.00 0.00 N ATOM 387 CA ALA A 29 5.620 9.735 -2.145 1.00 0.00 C ATOM 388 C ALA A 29 4.292 9.509 -2.859 1.00 0.00 C ATOM 389 O ALA A 29 3.224 9.706 -2.281 1.00 0.00 O ATOM 390 CB ALA A 29 6.216 11.076 -2.546 1.00 0.00 C ATOM 0 H ALA A 29 7.523 8.964 -2.572 1.00 0.00 H new ATOM 0 HA ALA A 29 5.429 9.741 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.504 11.871 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.135 11.248 -1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.437 11.071 -3.613 1.00 0.00 H new ATOM 396 N GLY A 30 4.366 9.095 -4.121 1.00 0.00 N ATOM 397 CA GLY A 30 3.162 8.850 -4.893 1.00 0.00 C ATOM 398 C GLY A 30 2.387 7.647 -4.393 1.00 0.00 C ATOM 399 O GLY A 30 1.158 7.615 -4.470 1.00 0.00 O ATOM 0 H GLY A 30 5.238 8.925 -4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.523 9.732 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.429 8.697 -5.939 1.00 0.00 H new ATOM 403 N HIS A 31 3.106 6.653 -3.879 1.00 0.00 N ATOM 404 CA HIS A 31 2.477 5.442 -3.365 1.00 0.00 C ATOM 405 C HIS A 31 1.540 5.766 -2.206 1.00 0.00 C ATOM 406 O HIS A 31 0.638 4.990 -1.887 1.00 0.00 O ATOM 407 CB HIS A 31 3.542 4.443 -2.912 1.00 0.00 C ATOM 408 CG HIS A 31 2.984 3.270 -2.165 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.393 2.192 -2.790 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.931 3.010 -0.838 1.00 0.00 C ATOM 411 CE1 HIS A 31 1.999 1.320 -1.879 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.314 1.792 -0.687 1.00 0.00 N ATOM 0 H HIS A 31 4.123 6.663 -3.808 1.00 0.00 H new ATOM 0 HA HIS A 31 1.890 4.997 -4.169 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.085 4.082 -3.786 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.264 4.957 -2.278 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.304 3.642 -0.046 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.504 0.381 -2.076 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.129 1.328 0.202 1.00 0.00 H new ATOM 420 N LEU A 32 1.760 6.916 -1.578 1.00 0.00 N ATOM 421 CA LEU A 32 0.935 7.342 -0.452 1.00 0.00 C ATOM 422 C LEU A 32 -0.239 8.192 -0.928 1.00 0.00 C ATOM 423 O LEU A 32 -1.289 8.232 -0.288 1.00 0.00 O ATOM 424 CB LEU A 32 1.777 8.132 0.552 1.00 0.00 C ATOM 425 CG LEU A 32 2.996 7.406 1.123 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.713 5.919 1.265 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.215 7.637 0.243 1.00 0.00 C ATOM 0 H LEU A 32 2.502 7.570 -1.829 1.00 0.00 H new ATOM 0 HA LEU A 32 0.540 6.451 0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.118 9.048 0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.134 8.429 1.381 1.00 0.00 H new ATOM 0 HG LEU A 32 3.206 7.811 2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.591 5.419 1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.867 5.772 1.937 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.477 5.499 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.073 7.113 0.665 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.016 7.259 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.431 8.704 0.193 1.00 0.00 H new ATOM 439 N ARG A 33 -0.053 8.868 -2.058 1.00 0.00 N ATOM 440 CA ARG A 33 -1.097 9.716 -2.620 1.00 0.00 C ATOM 441 C ARG A 33 -2.398 8.937 -2.790 1.00 0.00 C ATOM 442 O ARG A 33 -3.489 9.494 -2.659 1.00 0.00 O ATOM 443 CB ARG A 33 -0.651 10.284 -3.969 1.00 0.00 C ATOM 444 CG ARG A 33 0.158 11.566 -3.852 1.00 0.00 C ATOM 445 CD ARG A 33 0.176 12.335 -5.164 1.00 0.00 C ATOM 446 NE ARG A 33 -1.122 12.935 -5.464 1.00 0.00 N ATOM 447 CZ ARG A 33 -2.051 12.344 -6.207 1.00 0.00 C ATOM 448 NH1 ARG A 33 -1.827 11.142 -6.722 1.00 0.00 N ATOM 449 NH2 ARG A 33 -3.207 12.954 -6.435 1.00 0.00 N ATOM 0 H ARG A 33 0.810 8.845 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.274 10.539 -1.927 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.055 9.535 -4.490 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.532 10.475 -4.583 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.264 12.193 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.179 11.327 -3.555 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.934 13.116 -5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.461 11.664 -5.974 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.326 13.858 -5.082 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.940 10.670 -6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.542 10.690 -7.292 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.383 13.878 -6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.920 12.499 -7.006 1.00 0.00 H new ATOM 463 N LEU A 34 -2.275 7.647 -3.082 1.00 0.00 N ATOM 464 CA LEU A 34 -3.441 6.791 -3.270 1.00 0.00 C ATOM 465 C LEU A 34 -4.037 6.379 -1.927 1.00 0.00 C ATOM 466 O LEU A 34 -5.248 6.192 -1.805 1.00 0.00 O ATOM 467 CB LEU A 34 -3.060 5.547 -4.075 1.00 0.00 C ATOM 468 CG LEU A 34 -2.009 4.634 -3.442 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.644 3.737 -2.391 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.315 3.800 -4.509 1.00 0.00 C ATOM 0 H LEU A 34 -1.380 7.171 -3.194 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.192 7.357 -3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.963 4.962 -4.250 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.694 5.868 -5.050 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.261 5.258 -2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.881 3.095 -1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.093 4.352 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.414 3.121 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.570 3.156 -4.041 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.052 3.186 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.825 4.460 -5.225 1.00 0.00 H new ATOM 482 N HIS A 35 -3.178 6.242 -0.922 1.00 0.00 N ATOM 483 CA HIS A 35 -3.620 5.856 0.413 1.00 0.00 C ATOM 484 C HIS A 35 -4.642 6.850 0.956 1.00 0.00 C ATOM 485 O HIS A 35 -5.605 6.465 1.619 1.00 0.00 O ATOM 486 CB HIS A 35 -2.425 5.765 1.363 1.00 0.00 C ATOM 487 CG HIS A 35 -1.801 4.404 1.412 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.482 3.279 1.826 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.552 3.991 1.095 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.678 2.232 1.763 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.501 2.638 1.322 1.00 0.00 N ATOM 0 H HIS A 35 -2.173 6.392 -1.007 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.094 4.877 0.343 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.671 6.490 1.056 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.747 6.045 2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.254 4.610 0.731 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.939 1.218 2.027 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.314 2.043 1.174 1.00 0.00 H new ATOM 499 N SER A 36 -4.424 8.130 0.671 1.00 0.00 N ATOM 500 CA SER A 36 -5.324 9.180 1.135 1.00 0.00 C ATOM 501 C SER A 36 -6.646 9.138 0.374 1.00 0.00 C ATOM 502 O SER A 36 -7.715 9.327 0.954 1.00 0.00 O ATOM 503 CB SER A 36 -4.669 10.552 0.968 1.00 0.00 C ATOM 504 OG SER A 36 -3.938 10.913 2.128 1.00 0.00 O ATOM 0 H SER A 36 -3.633 8.465 0.121 1.00 0.00 H new ATOM 0 HA SER A 36 -5.528 9.009 2.192 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.004 10.538 0.105 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.434 11.302 0.769 1.00 0.00 H new ATOM 0 HG SER A 36 -3.528 11.793 1.995 1.00 0.00 H new