USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 147:sc= 0.837 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.937 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.28! C(o=-5.6!,f=-8.7!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.09! C(o=-5.6!,f=-6.3!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -115:sc= 0.261 (180deg=-0.201) USER MOD Set 2.2: A 16 ASN : amide:sc= 0.244 K(o=0.5,f=-0.91) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.223 USER MOD Single : A 27 HIS : no HD1:sc= -2.11! C(o=-2.1!,f=-3.2!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 148 N PHE A 13 -7.864 -3.625 -0.491 1.00 0.00 N ATOM 149 CA PHE A 13 -6.873 -2.568 -0.327 1.00 0.00 C ATOM 150 C PHE A 13 -5.622 -3.097 0.367 1.00 0.00 C ATOM 151 O PHE A 13 -5.688 -3.612 1.484 1.00 0.00 O ATOM 152 CB PHE A 13 -7.463 -1.407 0.476 1.00 0.00 C ATOM 153 CG PHE A 13 -8.763 -0.895 -0.075 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.783 -0.093 -1.205 1.00 0.00 C ATOM 155 CD2 PHE A 13 -9.965 -1.217 0.535 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.978 0.380 -1.714 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.163 -0.747 0.030 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.169 0.051 -1.097 1.00 0.00 C ATOM 0 HA PHE A 13 -6.593 -2.211 -1.318 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.616 -1.729 1.506 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.742 -0.590 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.855 0.165 -1.693 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.966 -1.843 1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.980 1.007 -2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.093 -1.004 0.516 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.104 0.417 -1.495 1.00 0.00 H new ATOM 168 N LYS A 14 -4.482 -2.969 -0.303 1.00 0.00 N ATOM 169 CA LYS A 14 -3.214 -3.433 0.248 1.00 0.00 C ATOM 170 C LYS A 14 -2.122 -2.384 0.059 1.00 0.00 C ATOM 171 O LYS A 14 -1.747 -2.059 -1.068 1.00 0.00 O ATOM 172 CB LYS A 14 -2.795 -4.745 -0.418 1.00 0.00 C ATOM 173 CG LYS A 14 -1.365 -5.155 -0.110 1.00 0.00 C ATOM 174 CD LYS A 14 -0.391 -4.586 -1.128 1.00 0.00 C ATOM 175 CE LYS A 14 0.898 -5.393 -1.178 1.00 0.00 C ATOM 176 NZ LYS A 14 1.854 -4.849 -2.181 1.00 0.00 N ATOM 0 H LYS A 14 -4.410 -2.548 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.351 -3.602 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.469 -5.538 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.912 -4.648 -1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.093 -4.810 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.291 -6.242 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.856 -4.580 -2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.164 -3.550 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.365 -5.392 -0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.668 -6.430 -1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.995 -5.546 -2.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.471 -3.970 -2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.765 -4.650 -1.720 1.00 0.00 H new ATOM 190 N CYS A 15 -1.615 -1.859 1.169 1.00 0.00 N ATOM 191 CA CYS A 15 -0.565 -0.848 1.127 1.00 0.00 C ATOM 192 C CYS A 15 0.669 -1.375 0.400 1.00 0.00 C ATOM 193 O CYS A 15 1.090 -2.510 0.615 1.00 0.00 O ATOM 194 CB CYS A 15 -0.189 -0.413 2.544 1.00 0.00 C ATOM 195 SG CYS A 15 1.064 0.907 2.610 1.00 0.00 S ATOM 0 H CYS A 15 -1.914 -2.117 2.109 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.947 0.014 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.088 -0.072 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.182 -1.279 3.092 1.00 0.00 H new ATOM 0 HG CYS A 15 0.843 1.663 3.644 1.00 0.00 H new ATOM 200 N ASN A 16 1.243 -0.541 -0.461 1.00 0.00 N ATOM 201 CA ASN A 16 2.428 -0.922 -1.220 1.00 0.00 C ATOM 202 C ASN A 16 3.696 -0.413 -0.541 1.00 0.00 C ATOM 203 O ASN A 16 4.798 -0.875 -0.836 1.00 0.00 O ATOM 204 CB ASN A 16 2.345 -0.374 -2.646 1.00 0.00 C ATOM 205 CG ASN A 16 1.207 -0.990 -3.437 1.00 0.00 C ATOM 206 OD1 ASN A 16 1.204 -2.191 -3.708 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.233 -0.169 -3.811 1.00 0.00 N ATOM 0 H ASN A 16 0.906 0.403 -0.650 1.00 0.00 H new ATOM 0 HA ASN A 16 2.469 -2.011 -1.258 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.215 0.708 -2.610 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.287 -0.565 -3.161 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.559 -0.527 -4.345 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.277 0.820 -3.564 1.00 0.00 H new ATOM 214 N GLU A 17 3.531 0.541 0.370 1.00 0.00 N ATOM 215 CA GLU A 17 4.662 1.113 1.091 1.00 0.00 C ATOM 216 C GLU A 17 5.220 0.118 2.104 1.00 0.00 C ATOM 217 O GLU A 17 6.431 0.041 2.314 1.00 0.00 O ATOM 218 CB GLU A 17 4.244 2.402 1.802 1.00 0.00 C ATOM 219 CG GLU A 17 3.583 3.416 0.884 1.00 0.00 C ATOM 220 CD GLU A 17 3.772 4.844 1.360 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.926 5.320 1.362 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.766 5.484 1.730 1.00 0.00 O ATOM 0 H GLU A 17 2.625 0.934 0.626 1.00 0.00 H new ATOM 0 HA GLU A 17 5.443 1.344 0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.557 2.154 2.611 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.123 2.857 2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.995 3.314 -0.120 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.517 3.198 0.815 1.00 0.00 H new ATOM 229 N CYS A 18 4.328 -0.642 2.732 1.00 0.00 N ATOM 230 CA CYS A 18 4.729 -1.631 3.724 1.00 0.00 C ATOM 231 C CYS A 18 4.207 -3.016 3.353 1.00 0.00 C ATOM 232 O CYS A 18 4.920 -4.012 3.469 1.00 0.00 O ATOM 233 CB CYS A 18 4.214 -1.233 5.109 1.00 0.00 C ATOM 234 SG CYS A 18 2.400 -1.113 5.220 1.00 0.00 S ATOM 0 H CYS A 18 3.322 -0.591 2.571 1.00 0.00 H new ATOM 0 HA CYS A 18 5.818 -1.667 3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.565 -1.963 5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.649 -0.272 5.384 1.00 0.00 H new ATOM 0 HG CYS A 18 1.954 -0.368 4.252 1.00 0.00 H new ATOM 239 N GLY A 19 2.956 -3.071 2.907 1.00 0.00 N ATOM 240 CA GLY A 19 2.359 -4.337 2.526 1.00 0.00 C ATOM 241 C GLY A 19 1.143 -4.681 3.364 1.00 0.00 C ATOM 242 O GLY A 19 0.698 -5.829 3.386 1.00 0.00 O ATOM 0 H GLY A 19 2.345 -2.261 2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.073 -4.298 1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.101 -5.129 2.625 1.00 0.00 H new ATOM 246 N LYS A 20 0.604 -3.684 4.058 1.00 0.00 N ATOM 247 CA LYS A 20 -0.567 -3.885 4.903 1.00 0.00 C ATOM 248 C LYS A 20 -1.824 -4.064 4.057 1.00 0.00 C ATOM 249 O LYS A 20 -1.794 -3.891 2.838 1.00 0.00 O ATOM 250 CB LYS A 20 -0.744 -2.700 5.855 1.00 0.00 C ATOM 251 CG LYS A 20 -0.022 -2.871 7.180 1.00 0.00 C ATOM 252 CD LYS A 20 -0.613 -1.976 8.256 1.00 0.00 C ATOM 253 CE LYS A 20 -0.096 -2.349 9.637 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.783 -1.581 10.713 1.00 0.00 N ATOM 0 H LYS A 20 0.960 -2.728 4.052 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.411 -4.792 5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.381 -1.795 5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.807 -2.554 6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.083 -3.912 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.035 -2.638 7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.366 -0.936 8.042 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.700 -2.055 8.240 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.242 -3.416 9.803 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.977 -2.162 9.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.403 -1.864 11.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.623 -0.563 10.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.804 -1.779 10.683 1.00 0.00 H new ATOM 268 N THR A 21 -2.928 -4.410 4.711 1.00 0.00 N ATOM 269 CA THR A 21 -4.195 -4.611 4.020 1.00 0.00 C ATOM 270 C THR A 21 -5.365 -4.106 4.856 1.00 0.00 C ATOM 271 O THR A 21 -5.404 -4.306 6.071 1.00 0.00 O ATOM 272 CB THR A 21 -4.422 -6.097 3.684 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.258 -6.896 4.862 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.452 -6.564 2.610 1.00 0.00 C ATOM 0 H THR A 21 -2.970 -4.557 5.719 1.00 0.00 H new ATOM 0 HA THR A 21 -4.143 -4.040 3.093 1.00 0.00 H new ATOM 0 HB THR A 21 -5.438 -6.210 3.307 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.406 -7.839 4.641 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.632 -7.616 2.390 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.599 -5.974 1.705 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.429 -6.437 2.964 1.00 0.00 H new ATOM 282 N PHE A 22 -6.317 -3.452 4.200 1.00 0.00 N ATOM 283 CA PHE A 22 -7.489 -2.918 4.884 1.00 0.00 C ATOM 284 C PHE A 22 -8.761 -3.214 4.095 1.00 0.00 C ATOM 285 O PHE A 22 -8.799 -3.056 2.875 1.00 0.00 O ATOM 286 CB PHE A 22 -7.342 -1.409 5.090 1.00 0.00 C ATOM 287 CG PHE A 22 -5.988 -1.002 5.597 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.882 -1.039 4.763 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.821 -0.582 6.907 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.634 -0.666 5.228 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.577 -0.207 7.377 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.482 -0.248 6.535 1.00 0.00 C ATOM 0 H PHE A 22 -6.300 -3.279 3.195 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.564 -3.405 5.856 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.535 -0.901 4.145 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.102 -1.071 5.795 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.996 -1.363 3.739 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.674 -0.547 7.569 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.779 -0.702 4.569 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.461 0.118 8.400 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.509 0.047 6.899 1.00 0.00 H new ATOM 302 N SER A 23 -9.801 -3.644 4.802 1.00 0.00 N ATOM 303 CA SER A 23 -11.075 -3.967 4.168 1.00 0.00 C ATOM 304 C SER A 23 -11.623 -2.764 3.407 1.00 0.00 C ATOM 305 O SER A 23 -12.121 -2.896 2.289 1.00 0.00 O ATOM 306 CB SER A 23 -12.089 -4.425 5.218 1.00 0.00 C ATOM 307 OG SER A 23 -11.652 -5.606 5.868 1.00 0.00 O ATOM 0 H SER A 23 -9.787 -3.777 5.813 1.00 0.00 H new ATOM 0 HA SER A 23 -10.905 -4.777 3.459 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.237 -3.635 5.954 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.054 -4.603 4.743 1.00 0.00 H new ATOM 0 HG SER A 23 -12.316 -5.877 6.535 1.00 0.00 H new ATOM 313 N HIS A 24 -11.527 -1.589 4.021 1.00 0.00 N ATOM 314 CA HIS A 24 -12.012 -0.360 3.402 1.00 0.00 C ATOM 315 C HIS A 24 -10.848 0.537 2.990 1.00 0.00 C ATOM 316 O HIS A 24 -9.744 0.420 3.520 1.00 0.00 O ATOM 317 CB HIS A 24 -12.935 0.390 4.362 1.00 0.00 C ATOM 318 CG HIS A 24 -14.375 0.001 4.236 1.00 0.00 C ATOM 319 ND1 HIS A 24 -14.946 -1.019 4.968 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.363 0.501 3.457 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.222 -1.129 4.644 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.500 -0.218 3.729 1.00 0.00 N ATOM 0 H HIS A 24 -11.118 -1.462 4.947 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.574 -0.630 2.508 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.606 0.208 5.385 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.840 1.461 4.182 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.273 1.315 2.752 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.919 -1.843 5.057 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.412 -0.072 3.295 1.00 0.00 H new ATOM 330 N SER A 25 -11.105 1.432 2.042 1.00 0.00 N ATOM 331 CA SER A 25 -10.078 2.346 1.556 1.00 0.00 C ATOM 332 C SER A 25 -9.732 3.388 2.616 1.00 0.00 C ATOM 333 O SER A 25 -8.569 3.555 2.981 1.00 0.00 O ATOM 334 CB SER A 25 -10.547 3.041 0.276 1.00 0.00 C ATOM 335 OG SER A 25 -11.658 3.883 0.531 1.00 0.00 O ATOM 0 H SER A 25 -12.015 1.544 1.595 1.00 0.00 H new ATOM 0 HA SER A 25 -9.183 1.764 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.730 3.628 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.817 2.293 -0.470 1.00 0.00 H new ATOM 0 HG SER A 25 -11.938 4.317 -0.302 1.00 0.00 H new ATOM 341 N ALA A 26 -10.751 4.086 3.105 1.00 0.00 N ATOM 342 CA ALA A 26 -10.557 5.110 4.124 1.00 0.00 C ATOM 343 C ALA A 26 -9.433 4.727 5.080 1.00 0.00 C ATOM 344 O ALA A 26 -8.642 5.574 5.496 1.00 0.00 O ATOM 345 CB ALA A 26 -11.850 5.342 4.892 1.00 0.00 C ATOM 0 H ALA A 26 -11.720 3.961 2.812 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.273 6.036 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.690 6.109 5.650 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.629 5.669 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.158 4.414 5.374 1.00 0.00 H new ATOM 351 N HIS A 27 -9.367 3.445 5.425 1.00 0.00 N ATOM 352 CA HIS A 27 -8.338 2.949 6.333 1.00 0.00 C ATOM 353 C HIS A 27 -6.957 3.045 5.693 1.00 0.00 C ATOM 354 O HIS A 27 -6.024 3.593 6.282 1.00 0.00 O ATOM 355 CB HIS A 27 -8.631 1.501 6.727 1.00 0.00 C ATOM 356 CG HIS A 27 -9.963 1.318 7.386 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.890 0.387 6.964 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.523 1.951 8.443 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.962 0.457 7.733 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.765 1.398 8.639 1.00 0.00 N ATOM 0 H HIS A 27 -10.013 2.731 5.090 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.348 3.570 7.228 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.586 0.875 5.836 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.850 1.151 7.402 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.076 2.744 9.025 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.849 -0.152 7.637 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.427 1.670 9.366 1.00 0.00 H new ATOM 368 N LEU A 28 -6.832 2.509 4.484 1.00 0.00 N ATOM 369 CA LEU A 28 -5.563 2.533 3.763 1.00 0.00 C ATOM 370 C LEU A 28 -5.078 3.965 3.563 1.00 0.00 C ATOM 371 O LEU A 28 -4.002 4.338 4.032 1.00 0.00 O ATOM 372 CB LEU A 28 -5.710 1.838 2.408 1.00 0.00 C ATOM 373 CG LEU A 28 -4.556 2.034 1.425 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.271 1.446 1.986 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.889 1.406 0.079 1.00 0.00 C ATOM 0 H LEU A 28 -7.593 2.052 3.982 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.824 1.998 4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.835 0.769 2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.626 2.194 1.937 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.408 3.104 1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.461 1.595 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.024 1.942 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.406 0.379 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.056 1.555 -0.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.065 0.338 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.785 1.874 -0.329 1.00 0.00 H new ATOM 387 N SER A 29 -5.879 4.764 2.866 1.00 0.00 N ATOM 388 CA SER A 29 -5.531 6.155 2.603 1.00 0.00 C ATOM 389 C SER A 29 -5.043 6.843 3.874 1.00 0.00 C ATOM 390 O SER A 29 -4.088 7.620 3.848 1.00 0.00 O ATOM 391 CB SER A 29 -6.736 6.906 2.033 1.00 0.00 C ATOM 392 OG SER A 29 -6.514 8.306 2.039 1.00 0.00 O ATOM 0 H SER A 29 -6.774 4.472 2.473 1.00 0.00 H new ATOM 0 HA SER A 29 -4.724 6.169 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.929 6.570 1.014 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.625 6.673 2.620 1.00 0.00 H new ATOM 0 HG SER A 29 -7.298 8.763 1.669 1.00 0.00 H new ATOM 398 N LYS A 30 -5.707 6.553 4.988 1.00 0.00 N ATOM 399 CA LYS A 30 -5.343 7.141 6.272 1.00 0.00 C ATOM 400 C LYS A 30 -4.029 6.559 6.784 1.00 0.00 C ATOM 401 O LYS A 30 -3.191 7.278 7.328 1.00 0.00 O ATOM 402 CB LYS A 30 -6.453 6.902 7.298 1.00 0.00 C ATOM 403 CG LYS A 30 -6.536 7.980 8.365 1.00 0.00 C ATOM 404 CD LYS A 30 -7.761 7.798 9.247 1.00 0.00 C ATOM 405 CE LYS A 30 -8.257 9.129 9.793 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.109 9.850 8.806 1.00 0.00 N ATOM 0 H LYS A 30 -6.501 5.914 5.027 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.213 8.214 6.129 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.410 6.842 6.779 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.290 5.938 7.779 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.637 7.955 8.980 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.570 8.961 7.891 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.555 7.320 8.674 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.519 7.131 10.075 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.826 8.958 10.707 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.404 9.753 10.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.427 10.752 9.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.559 10.036 7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.936 9.266 8.570 1.00 0.00 H new ATOM 420 N HIS A 31 -3.856 5.253 6.605 1.00 0.00 N ATOM 421 CA HIS A 31 -2.642 4.576 7.047 1.00 0.00 C ATOM 422 C HIS A 31 -1.454 4.965 6.173 1.00 0.00 C ATOM 423 O HIS A 31 -0.303 4.708 6.526 1.00 0.00 O ATOM 424 CB HIS A 31 -2.839 3.060 7.016 1.00 0.00 C ATOM 425 CG HIS A 31 -1.563 2.294 6.851 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.782 1.894 7.916 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.933 1.852 5.738 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.274 1.241 7.464 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.206 1.201 6.145 1.00 0.00 N ATOM 0 H HIS A 31 -4.540 4.643 6.157 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.434 4.887 8.071 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.325 2.746 7.940 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.514 2.806 6.199 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.264 1.986 4.719 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.059 0.813 8.070 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.888 0.759 5.529 1.00 0.00 H new ATOM 437 N GLN A 32 -1.741 5.583 5.033 1.00 0.00 N ATOM 438 CA GLN A 32 -0.695 6.005 4.109 1.00 0.00 C ATOM 439 C GLN A 32 -0.047 7.304 4.577 1.00 0.00 C ATOM 440 O GLN A 32 1.149 7.521 4.375 1.00 0.00 O ATOM 441 CB GLN A 32 -1.271 6.187 2.703 1.00 0.00 C ATOM 442 CG GLN A 32 -1.602 4.876 2.007 1.00 0.00 C ATOM 443 CD GLN A 32 -1.481 4.969 0.499 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.204 5.727 -0.148 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.564 4.195 -0.070 1.00 0.00 N ATOM 0 H GLN A 32 -2.689 5.803 4.727 1.00 0.00 H new ATOM 0 HA GLN A 32 0.069 5.227 4.084 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.174 6.794 2.765 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.556 6.741 2.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.935 4.096 2.374 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.617 4.576 2.268 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.014 3.582 0.505 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.437 4.214 -1.082 1.00 0.00 H new ATOM 454 N LEU A 33 -0.842 8.165 5.202 1.00 0.00 N ATOM 455 CA LEU A 33 -0.346 9.443 5.699 1.00 0.00 C ATOM 456 C LEU A 33 0.797 9.236 6.688 1.00 0.00 C ATOM 457 O LEU A 33 1.557 10.162 6.975 1.00 0.00 O ATOM 458 CB LEU A 33 -1.477 10.227 6.367 1.00 0.00 C ATOM 459 CG LEU A 33 -2.693 10.529 5.490 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.868 10.979 6.344 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.352 11.586 4.450 1.00 0.00 C ATOM 0 H LEU A 33 -1.833 8.001 5.377 1.00 0.00 H new ATOM 0 HA LEU A 33 0.031 10.013 4.850 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.814 9.668 7.240 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.072 11.172 6.730 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.977 9.615 4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.724 11.189 5.703 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.128 10.190 7.050 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.595 11.881 6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.229 11.788 3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.041 12.503 4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.541 11.226 3.817 1.00 0.00 H new ATOM 473 N ILE A 34 0.913 8.017 7.203 1.00 0.00 N ATOM 474 CA ILE A 34 1.966 7.689 8.156 1.00 0.00 C ATOM 475 C ILE A 34 3.299 7.467 7.449 1.00 0.00 C ATOM 476 O ILE A 34 4.363 7.726 8.012 1.00 0.00 O ATOM 477 CB ILE A 34 1.615 6.429 8.971 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.098 5.173 8.243 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.115 6.360 9.219 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.647 3.885 8.895 1.00 0.00 C ATOM 0 H ILE A 34 0.291 7.241 6.977 1.00 0.00 H new ATOM 0 HA ILE A 34 2.054 8.538 8.833 1.00 0.00 H new ATOM 0 HB ILE A 34 2.121 6.485 9.935 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.736 5.197 7.215 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.187 5.186 8.197 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.118 5.465 9.796 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.203 7.242 9.774 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.410 6.323 8.265 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.026 3.037 8.325 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.032 3.839 9.914 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.558 3.850 8.917 1.00 0.00 H new ATOM 492 N HIS A 35 3.233 6.988 6.211 1.00 0.00 N ATOM 493 CA HIS A 35 4.435 6.735 5.424 1.00 0.00 C ATOM 494 C HIS A 35 5.049 8.042 4.933 1.00 0.00 C ATOM 495 O HIS A 35 6.268 8.159 4.809 1.00 0.00 O ATOM 496 CB HIS A 35 4.111 5.831 4.235 1.00 0.00 C ATOM 497 CG HIS A 35 3.949 4.389 4.605 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.942 3.653 5.218 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.902 3.546 4.446 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.512 2.420 5.419 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.277 2.329 4.960 1.00 0.00 N ATOM 0 H HIS A 35 2.360 6.767 5.731 1.00 0.00 H new ATOM 0 HA HIS A 35 5.160 6.233 6.065 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.194 6.181 3.762 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.906 5.920 3.494 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.949 3.786 3.998 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.075 1.622 5.880 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.696 1.491 4.983 1.00 0.00 H new