USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 205 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 -33:sc= -0.169 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.576 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.82 K(o=-6.1,f=-11) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.25 K(o=-6.1,f=-7.3!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.25 K(o=-6.1,f=-11!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0791 K(o=-0.079,f=-0.87) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.342 (180deg=-1.06) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.266 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 25 SER OG : rot -88:sc= 1.38 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -17:sc= 0.253 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.068 -9.155 -6.063 1.00 0.00 N ATOM 128 CA LEU A 12 -2.582 -8.304 -7.130 1.00 0.00 C ATOM 129 C LEU A 12 -1.842 -6.971 -7.168 1.00 0.00 C ATOM 130 O LEU A 12 -1.787 -6.308 -8.205 1.00 0.00 O ATOM 131 CB LEU A 12 -4.081 -8.063 -6.940 1.00 0.00 C ATOM 132 CG LEU A 12 -4.677 -8.549 -5.619 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.591 -10.065 -5.520 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.968 -7.896 -4.442 1.00 0.00 C ATOM 0 HA LEU A 12 -2.420 -8.816 -8.079 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.271 -6.993 -7.029 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.613 -8.550 -7.757 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.728 -8.262 -5.590 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.020 -10.393 -4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.144 -10.515 -6.344 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.547 -10.374 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.405 -8.254 -3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.909 -8.152 -4.468 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.081 -6.814 -4.504 1.00 0.00 H new ATOM 146 N PHE A 13 -1.272 -6.584 -6.032 1.00 0.00 N ATOM 147 CA PHE A 13 -0.534 -5.330 -5.935 1.00 0.00 C ATOM 148 C PHE A 13 0.787 -5.533 -5.198 1.00 0.00 C ATOM 149 O PHE A 13 0.828 -6.141 -4.129 1.00 0.00 O ATOM 150 CB PHE A 13 -1.374 -4.273 -5.217 1.00 0.00 C ATOM 151 CG PHE A 13 -2.574 -3.825 -6.002 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.673 -4.657 -6.148 1.00 0.00 C ATOM 153 CD2 PHE A 13 -2.603 -2.574 -6.595 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.778 -4.248 -6.870 1.00 0.00 C ATOM 155 CE2 PHE A 13 -3.706 -2.159 -7.318 1.00 0.00 C ATOM 156 CZ PHE A 13 -4.794 -2.998 -7.456 1.00 0.00 C ATOM 0 H PHE A 13 -1.307 -7.121 -5.165 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.317 -4.986 -6.946 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.706 -4.673 -4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.747 -3.408 -5.001 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.666 -5.636 -5.692 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.754 -1.915 -6.492 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.628 -4.906 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.717 -1.180 -7.774 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.656 -2.677 -8.022 1.00 0.00 H new ATOM 166 N LYS A 14 1.866 -5.018 -5.778 1.00 0.00 N ATOM 167 CA LYS A 14 3.190 -5.141 -5.179 1.00 0.00 C ATOM 168 C LYS A 14 3.954 -3.824 -5.275 1.00 0.00 C ATOM 169 O LYS A 14 3.963 -3.175 -6.321 1.00 0.00 O ATOM 170 CB LYS A 14 3.982 -6.255 -5.866 1.00 0.00 C ATOM 171 CG LYS A 14 4.180 -6.032 -7.355 1.00 0.00 C ATOM 172 CD LYS A 14 5.421 -6.744 -7.866 1.00 0.00 C ATOM 173 CE LYS A 14 6.673 -5.909 -7.647 1.00 0.00 C ATOM 174 NZ LYS A 14 7.871 -6.530 -8.276 1.00 0.00 N ATOM 0 H LYS A 14 1.849 -4.511 -6.663 1.00 0.00 H new ATOM 0 HA LYS A 14 3.064 -5.391 -4.126 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.957 -6.344 -5.388 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.465 -7.203 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.305 -6.391 -7.897 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.264 -4.964 -7.556 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.528 -7.702 -7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.307 -6.959 -8.929 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.521 -4.912 -8.061 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.846 -5.788 -6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.703 -5.931 -8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.031 -7.471 -7.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.717 -6.623 -9.300 1.00 0.00 H new ATOM 188 N CYS A 15 4.597 -3.437 -4.178 1.00 0.00 N ATOM 189 CA CYS A 15 5.365 -2.199 -4.139 1.00 0.00 C ATOM 190 C CYS A 15 6.699 -2.364 -4.862 1.00 0.00 C ATOM 191 O CYS A 15 7.438 -3.316 -4.614 1.00 0.00 O ATOM 192 CB CYS A 15 5.607 -1.770 -2.690 1.00 0.00 C ATOM 193 SG CYS A 15 5.743 0.032 -2.461 1.00 0.00 S ATOM 0 H CYS A 15 4.601 -3.963 -3.304 1.00 0.00 H new ATOM 0 HA CYS A 15 4.789 -1.426 -4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.792 -2.144 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.522 -2.241 -2.331 1.00 0.00 H new ATOM 0 HG CYS A 15 6.288 0.564 -3.515 1.00 0.00 H new ATOM 198 N ASN A 16 7.000 -1.429 -5.757 1.00 0.00 N ATOM 199 CA ASN A 16 8.244 -1.470 -6.516 1.00 0.00 C ATOM 200 C ASN A 16 9.421 -1.013 -5.659 1.00 0.00 C ATOM 201 O ASN A 16 10.520 -0.789 -6.165 1.00 0.00 O ATOM 202 CB ASN A 16 8.135 -0.589 -7.763 1.00 0.00 C ATOM 203 CG ASN A 16 8.989 -1.098 -8.908 1.00 0.00 C ATOM 204 OD1 ASN A 16 9.077 -2.304 -9.142 1.00 0.00 O ATOM 205 ND2 ASN A 16 9.624 -0.180 -9.627 1.00 0.00 N ATOM 0 H ASN A 16 6.399 -0.634 -5.974 1.00 0.00 H new ATOM 0 HA ASN A 16 8.419 -2.502 -6.822 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.094 -0.544 -8.082 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.436 0.428 -7.513 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.214 -0.463 -10.409 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.522 0.808 -9.397 1.00 0.00 H new ATOM 212 N GLU A 17 9.181 -0.879 -4.358 1.00 0.00 N ATOM 213 CA GLU A 17 10.220 -0.449 -3.431 1.00 0.00 C ATOM 214 C GLU A 17 10.427 -1.482 -2.327 1.00 0.00 C ATOM 215 O GLU A 17 11.559 -1.804 -1.966 1.00 0.00 O ATOM 216 CB GLU A 17 9.858 0.905 -2.815 1.00 0.00 C ATOM 217 CG GLU A 17 9.497 1.964 -3.843 1.00 0.00 C ATOM 218 CD GLU A 17 10.708 2.727 -4.344 1.00 0.00 C ATOM 219 OE1 GLU A 17 11.647 2.937 -3.548 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.716 3.116 -5.530 1.00 0.00 O ATOM 0 H GLU A 17 8.277 -1.062 -3.923 1.00 0.00 H new ATOM 0 HA GLU A 17 11.150 -0.349 -3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.018 0.772 -2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.699 1.260 -2.220 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.996 1.490 -4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.787 2.665 -3.404 1.00 0.00 H new ATOM 227 N CYS A 18 9.324 -2.000 -1.796 1.00 0.00 N ATOM 228 CA CYS A 18 9.382 -2.996 -0.733 1.00 0.00 C ATOM 229 C CYS A 18 8.457 -4.171 -1.039 1.00 0.00 C ATOM 230 O CYS A 18 8.026 -4.887 -0.135 1.00 0.00 O ATOM 231 CB CYS A 18 8.999 -2.366 0.607 1.00 0.00 C ATOM 232 SG CYS A 18 7.267 -1.808 0.698 1.00 0.00 S ATOM 0 H CYS A 18 8.379 -1.746 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 18 10.405 -3.367 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.178 -3.090 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.654 -1.516 0.797 1.00 0.00 H new ATOM 0 HG CYS A 18 6.939 -1.228 -0.418 1.00 0.00 H new ATOM 237 N LYS A 19 8.157 -4.363 -2.319 1.00 0.00 N ATOM 238 CA LYS A 19 7.285 -5.451 -2.745 1.00 0.00 C ATOM 239 C LYS A 19 6.228 -5.749 -1.687 1.00 0.00 C ATOM 240 O LYS A 19 6.095 -6.884 -1.229 1.00 0.00 O ATOM 241 CB LYS A 19 8.108 -6.711 -3.028 1.00 0.00 C ATOM 242 CG LYS A 19 8.811 -6.689 -4.374 1.00 0.00 C ATOM 243 CD LYS A 19 10.146 -5.968 -4.295 1.00 0.00 C ATOM 244 CE LYS A 19 10.564 -5.418 -5.650 1.00 0.00 C ATOM 245 NZ LYS A 19 10.931 -6.503 -6.601 1.00 0.00 N ATOM 0 H LYS A 19 8.505 -3.779 -3.080 1.00 0.00 H new ATOM 0 HA LYS A 19 6.780 -5.141 -3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.852 -6.833 -2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.452 -7.581 -2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.968 -7.711 -4.720 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.174 -6.198 -5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.078 -5.152 -3.575 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.910 -6.654 -3.928 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.749 -4.828 -6.069 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.412 -4.745 -5.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.210 -6.086 -7.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.726 -7.051 -6.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.114 -7.131 -6.743 1.00 0.00 H new ATOM 259 N LYS A 20 5.477 -4.723 -1.302 1.00 0.00 N ATOM 260 CA LYS A 20 4.430 -4.874 -0.300 1.00 0.00 C ATOM 261 C LYS A 20 3.054 -4.623 -0.909 1.00 0.00 C ATOM 262 O LYS A 20 2.931 -3.970 -1.945 1.00 0.00 O ATOM 263 CB LYS A 20 4.667 -3.909 0.865 1.00 0.00 C ATOM 264 CG LYS A 20 3.609 -3.996 1.952 1.00 0.00 C ATOM 265 CD LYS A 20 4.126 -3.462 3.277 1.00 0.00 C ATOM 266 CE LYS A 20 4.755 -4.564 4.115 1.00 0.00 C ATOM 267 NZ LYS A 20 6.132 -4.894 3.653 1.00 0.00 N ATOM 0 H LYS A 20 5.575 -3.777 -1.670 1.00 0.00 H new ATOM 0 HA LYS A 20 4.463 -5.898 0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.644 -4.115 1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.698 -2.889 0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.728 -3.430 1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.296 -5.033 2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.861 -2.679 3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.306 -3.005 3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.787 -4.253 5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.132 -5.457 4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.647 -5.378 4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.079 -5.516 2.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.632 -4.018 3.399 1.00 0.00 H new ATOM 281 N THR A 21 2.019 -5.146 -0.257 1.00 0.00 N ATOM 282 CA THR A 21 0.652 -4.979 -0.734 1.00 0.00 C ATOM 283 C THR A 21 -0.242 -4.395 0.353 1.00 0.00 C ATOM 284 O THR A 21 0.127 -4.369 1.527 1.00 0.00 O ATOM 285 CB THR A 21 0.055 -6.318 -1.209 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.270 -6.113 -1.712 1.00 0.00 O ATOM 287 CG2 THR A 21 0.022 -7.329 -0.073 1.00 0.00 C ATOM 0 H THR A 21 2.102 -5.689 0.603 1.00 0.00 H new ATOM 0 HA THR A 21 0.694 -4.289 -1.576 1.00 0.00 H new ATOM 0 HB THR A 21 0.688 -6.711 -2.005 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.641 -6.968 -2.013 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.403 -8.266 -0.432 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.036 -7.505 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.590 -6.941 0.741 1.00 0.00 H new ATOM 295 N PHE A 22 -1.421 -3.927 -0.045 1.00 0.00 N ATOM 296 CA PHE A 22 -2.368 -3.342 0.896 1.00 0.00 C ATOM 297 C PHE A 22 -3.798 -3.748 0.552 1.00 0.00 C ATOM 298 O PHE A 22 -4.207 -3.702 -0.609 1.00 0.00 O ATOM 299 CB PHE A 22 -2.245 -1.817 0.896 1.00 0.00 C ATOM 300 CG PHE A 22 -0.877 -1.326 1.275 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.207 -1.541 0.440 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.675 -0.649 2.467 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.467 -1.090 0.786 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.582 -0.196 2.818 1.00 0.00 C ATOM 305 CZ PHE A 22 1.655 -0.418 1.977 1.00 0.00 C ATOM 0 H PHE A 22 -1.743 -3.942 -1.013 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.131 -3.718 1.891 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.496 -1.440 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.976 -1.401 1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.066 -2.067 -0.493 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.510 -0.473 3.129 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.303 -1.263 0.125 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.726 0.331 3.749 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.639 -0.067 2.251 1.00 0.00 H new ATOM 315 N THR A 23 -4.556 -4.146 1.569 1.00 0.00 N ATOM 316 CA THR A 23 -5.939 -4.562 1.376 1.00 0.00 C ATOM 317 C THR A 23 -6.601 -3.765 0.258 1.00 0.00 C ATOM 318 O THR A 23 -7.383 -4.307 -0.523 1.00 0.00 O ATOM 319 CB THR A 23 -6.762 -4.395 2.667 1.00 0.00 C ATOM 320 OG1 THR A 23 -6.125 -5.087 3.747 1.00 0.00 O ATOM 321 CG2 THR A 23 -8.175 -4.926 2.481 1.00 0.00 C ATOM 0 H THR A 23 -4.234 -4.189 2.536 1.00 0.00 H new ATOM 0 HA THR A 23 -5.917 -5.617 1.103 1.00 0.00 H new ATOM 0 HB THR A 23 -6.819 -3.332 2.900 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.654 -4.975 4.565 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.737 -4.797 3.406 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.667 -4.377 1.678 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.135 -5.985 2.225 1.00 0.00 H new ATOM 329 N GLN A 24 -6.283 -2.476 0.187 1.00 0.00 N ATOM 330 CA GLN A 24 -6.848 -1.605 -0.837 1.00 0.00 C ATOM 331 C GLN A 24 -5.748 -0.980 -1.687 1.00 0.00 C ATOM 332 O GLN A 24 -4.668 -0.664 -1.188 1.00 0.00 O ATOM 333 CB GLN A 24 -7.696 -0.508 -0.191 1.00 0.00 C ATOM 334 CG GLN A 24 -9.037 -1.002 0.328 1.00 0.00 C ATOM 335 CD GLN A 24 -9.625 -0.089 1.386 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.296 1.096 1.453 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.502 -0.636 2.219 1.00 0.00 N ATOM 0 H GLN A 24 -5.637 -2.012 0.826 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.482 -2.211 -1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.137 -0.066 0.634 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.867 0.284 -0.920 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.736 -1.085 -0.504 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.915 -2.002 0.743 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.746 -1.622 2.127 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.932 -0.070 2.951 1.00 0.00 H new ATOM 346 N SER A 25 -6.029 -0.804 -2.974 1.00 0.00 N ATOM 347 CA SER A 25 -5.062 -0.220 -3.896 1.00 0.00 C ATOM 348 C SER A 25 -4.651 1.177 -3.439 1.00 0.00 C ATOM 349 O SER A 25 -3.465 1.499 -3.381 1.00 0.00 O ATOM 350 CB SER A 25 -5.645 -0.156 -5.309 1.00 0.00 C ATOM 351 OG SER A 25 -6.268 -1.380 -5.659 1.00 0.00 O ATOM 0 H SER A 25 -6.919 -1.058 -3.402 1.00 0.00 H new ATOM 0 HA SER A 25 -4.177 -0.856 -3.905 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.370 0.655 -5.370 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.853 0.070 -6.023 1.00 0.00 H new ATOM 0 HG SER A 25 -5.603 -1.986 -6.049 1.00 0.00 H new ATOM 357 N SER A 26 -5.642 2.002 -3.116 1.00 0.00 N ATOM 358 CA SER A 26 -5.386 3.366 -2.668 1.00 0.00 C ATOM 359 C SER A 26 -4.363 3.383 -1.537 1.00 0.00 C ATOM 360 O SER A 26 -3.563 4.312 -1.423 1.00 0.00 O ATOM 361 CB SER A 26 -6.687 4.025 -2.205 1.00 0.00 C ATOM 362 OG SER A 26 -7.373 3.203 -1.277 1.00 0.00 O ATOM 0 H SER A 26 -6.629 1.750 -3.156 1.00 0.00 H new ATOM 0 HA SER A 26 -4.981 3.929 -3.509 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.467 4.990 -1.748 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.327 4.219 -3.066 1.00 0.00 H new ATOM 0 HG SER A 26 -8.200 3.647 -0.995 1.00 0.00 H new ATOM 368 N SER A 27 -4.394 2.348 -0.703 1.00 0.00 N ATOM 369 CA SER A 27 -3.473 2.245 0.422 1.00 0.00 C ATOM 370 C SER A 27 -2.031 2.136 -0.065 1.00 0.00 C ATOM 371 O SER A 27 -1.131 2.782 0.473 1.00 0.00 O ATOM 372 CB SER A 27 -3.824 1.033 1.287 1.00 0.00 C ATOM 373 OG SER A 27 -5.106 1.178 1.872 1.00 0.00 O ATOM 0 H SER A 27 -5.047 1.569 -0.786 1.00 0.00 H new ATOM 0 HA SER A 27 -3.569 3.150 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.799 0.129 0.679 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.075 0.912 2.070 1.00 0.00 H new ATOM 0 HG SER A 27 -5.307 0.390 2.418 1.00 0.00 H new ATOM 379 N LEU A 28 -1.819 1.314 -1.087 1.00 0.00 N ATOM 380 CA LEU A 28 -0.487 1.120 -1.649 1.00 0.00 C ATOM 381 C LEU A 28 0.029 2.405 -2.287 1.00 0.00 C ATOM 382 O LEU A 28 1.177 2.798 -2.080 1.00 0.00 O ATOM 383 CB LEU A 28 -0.509 -0.005 -2.686 1.00 0.00 C ATOM 384 CG LEU A 28 0.675 -0.048 -3.653 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.987 -0.118 -2.889 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.545 -1.231 -4.602 1.00 0.00 C ATOM 0 H LEU A 28 -2.552 0.771 -1.543 1.00 0.00 H new ATOM 0 HA LEU A 28 0.186 0.845 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.557 -0.958 -2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.426 0.083 -3.269 1.00 0.00 H new ATOM 0 HG LEU A 28 0.671 0.869 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.818 -0.148 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.084 0.761 -2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.002 -1.017 -2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.396 -1.246 -5.283 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.523 -2.157 -4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.377 -1.138 -5.176 1.00 0.00 H new ATOM 398 N THR A 29 -0.829 3.060 -3.063 1.00 0.00 N ATOM 399 CA THR A 29 -0.462 4.302 -3.731 1.00 0.00 C ATOM 400 C THR A 29 0.112 5.310 -2.741 1.00 0.00 C ATOM 401 O THR A 29 1.269 5.716 -2.854 1.00 0.00 O ATOM 402 CB THR A 29 -1.670 4.934 -4.447 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.170 4.040 -5.448 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.287 6.259 -5.089 1.00 0.00 C ATOM 0 H THR A 29 -1.784 2.750 -3.244 1.00 0.00 H new ATOM 0 HA THR A 29 0.298 4.050 -4.471 1.00 0.00 H new ATOM 0 HB THR A 29 -2.447 5.119 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.939 4.449 -5.897 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.157 6.686 -5.589 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.935 6.947 -4.321 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.494 6.094 -5.819 1.00 0.00 H new ATOM 412 N VAL A 30 -0.703 5.709 -1.771 1.00 0.00 N ATOM 413 CA VAL A 30 -0.276 6.668 -0.759 1.00 0.00 C ATOM 414 C VAL A 30 0.994 6.199 -0.059 1.00 0.00 C ATOM 415 O VAL A 30 1.856 7.005 0.293 1.00 0.00 O ATOM 416 CB VAL A 30 -1.375 6.899 0.295 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.669 5.613 1.051 1.00 0.00 C ATOM 418 CG2 VAL A 30 -0.968 8.009 1.253 1.00 0.00 C ATOM 0 H VAL A 30 -1.664 5.383 -1.664 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.077 7.606 -1.276 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.287 7.207 -0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.448 5.796 1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.006 4.848 0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.764 5.271 1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.756 8.159 1.991 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.044 7.731 1.760 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.813 8.932 0.695 1.00 0.00 H new ATOM 428 N HIS A 31 1.104 4.889 0.140 1.00 0.00 N ATOM 429 CA HIS A 31 2.271 4.311 0.798 1.00 0.00 C ATOM 430 C HIS A 31 3.521 4.486 -0.060 1.00 0.00 C ATOM 431 O HIS A 31 4.632 4.578 0.460 1.00 0.00 O ATOM 432 CB HIS A 31 2.038 2.827 1.084 1.00 0.00 C ATOM 433 CG HIS A 31 3.304 2.039 1.225 1.00 0.00 C ATOM 434 ND1 HIS A 31 3.969 1.891 2.423 1.00 0.00 N ATOM 435 CD2 HIS A 31 4.025 1.351 0.309 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.046 1.148 2.239 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.102 0.807 0.964 1.00 0.00 N ATOM 0 H HIS A 31 0.400 4.208 -0.145 1.00 0.00 H new ATOM 0 HA HIS A 31 2.423 4.836 1.741 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.455 2.729 2.000 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.441 2.399 0.278 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.675 2.293 3.313 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.796 1.249 -0.741 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.759 0.868 3.001 1.00 0.00 H new ATOM 445 N GLN A 32 3.329 4.530 -1.374 1.00 0.00 N ATOM 446 CA GLN A 32 4.441 4.693 -2.303 1.00 0.00 C ATOM 447 C GLN A 32 5.109 6.052 -2.120 1.00 0.00 C ATOM 448 O GLN A 32 6.324 6.182 -2.269 1.00 0.00 O ATOM 449 CB GLN A 32 3.956 4.539 -3.745 1.00 0.00 C ATOM 450 CG GLN A 32 5.015 3.994 -4.689 1.00 0.00 C ATOM 451 CD GLN A 32 5.256 2.509 -4.500 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.394 2.070 -4.330 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.184 1.726 -4.529 1.00 0.00 N ATOM 0 H GLN A 32 2.414 4.455 -1.819 1.00 0.00 H new ATOM 0 HA GLN A 32 5.176 3.916 -2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.092 3.875 -3.760 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.619 5.509 -4.112 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.709 4.181 -5.719 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.949 4.533 -4.531 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.259 2.132 -4.673 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.285 0.718 -4.408 1.00 0.00 H new ATOM 462 N ARG A 33 4.307 7.061 -1.797 1.00 0.00 N ATOM 463 CA ARG A 33 4.820 8.410 -1.596 1.00 0.00 C ATOM 464 C ARG A 33 5.969 8.411 -0.592 1.00 0.00 C ATOM 465 O ARG A 33 6.826 9.295 -0.616 1.00 0.00 O ATOM 466 CB ARG A 33 3.703 9.336 -1.109 1.00 0.00 C ATOM 467 CG ARG A 33 2.525 9.424 -2.066 1.00 0.00 C ATOM 468 CD ARG A 33 1.274 9.929 -1.363 1.00 0.00 C ATOM 469 NE ARG A 33 1.233 11.388 -1.300 1.00 0.00 N ATOM 470 CZ ARG A 33 1.810 12.098 -0.337 1.00 0.00 C ATOM 471 NH1 ARG A 33 2.470 11.487 0.637 1.00 0.00 N ATOM 472 NH2 ARG A 33 1.729 13.422 -0.349 1.00 0.00 N ATOM 0 H ARG A 33 3.299 6.970 -1.669 1.00 0.00 H new ATOM 0 HA ARG A 33 5.195 8.775 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.348 8.985 -0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.111 10.335 -0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.774 10.091 -2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.330 8.442 -2.497 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.391 9.564 -1.887 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.236 9.521 -0.353 1.00 0.00 H new ATOM 0 HE ARG A 33 0.734 11.889 -2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.536 10.469 0.648 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.912 12.035 1.375 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.223 13.895 -1.098 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.172 13.967 0.391 1.00 0.00 H new ATOM 486 N ILE A 34 5.980 7.416 0.288 1.00 0.00 N ATOM 487 CA ILE A 34 7.024 7.302 1.299 1.00 0.00 C ATOM 488 C ILE A 34 8.383 7.043 0.659 1.00 0.00 C ATOM 489 O ILE A 34 9.390 7.632 1.054 1.00 0.00 O ATOM 490 CB ILE A 34 6.717 6.172 2.299 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.671 6.631 3.317 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.990 5.729 3.005 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.246 6.401 2.864 1.00 0.00 C ATOM 0 H ILE A 34 5.278 6.677 0.322 1.00 0.00 H new ATOM 0 HA ILE A 34 7.052 8.252 1.833 1.00 0.00 H new ATOM 0 HB ILE A 34 6.313 5.322 1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.835 6.104 4.257 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.813 7.693 3.518 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.757 4.930 3.709 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.707 5.366 2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.420 6.573 3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.558 6.750 3.635 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.065 6.950 1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.087 5.337 2.690 1.00 0.00 H new ATOM 505 N HIS A 35 8.405 6.160 -0.335 1.00 0.00 N ATOM 506 CA HIS A 35 9.642 5.825 -1.033 1.00 0.00 C ATOM 507 C HIS A 35 10.051 6.948 -1.981 1.00 0.00 C ATOM 508 O HIS A 35 11.239 7.219 -2.164 1.00 0.00 O ATOM 509 CB HIS A 35 9.475 4.520 -1.811 1.00 0.00 C ATOM 510 CG HIS A 35 8.926 3.397 -0.987 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.605 2.842 0.077 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.754 2.725 -1.074 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.876 1.877 0.608 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.747 1.786 -0.072 1.00 0.00 N ATOM 0 H HIS A 35 7.581 5.664 -0.675 1.00 0.00 H new ATOM 0 HA HIS A 35 10.428 5.697 -0.289 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.813 4.695 -2.659 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.442 4.223 -2.217 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.970 2.896 -1.797 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.155 1.266 1.454 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.993 1.126 0.117 1.00 0.00 H new ATOM 522 N THR A 36 9.061 7.599 -2.583 1.00 0.00 N ATOM 523 CA THR A 36 9.318 8.691 -3.514 1.00 0.00 C ATOM 524 C THR A 36 9.965 9.876 -2.806 1.00 0.00 C ATOM 525 O THR A 36 10.755 10.609 -3.398 1.00 0.00 O ATOM 526 CB THR A 36 8.021 9.162 -4.199 1.00 0.00 C ATOM 527 OG1 THR A 36 7.143 9.751 -3.233 1.00 0.00 O ATOM 528 CG2 THR A 36 7.321 8.001 -4.888 1.00 0.00 C ATOM 0 H THR A 36 8.073 7.389 -2.442 1.00 0.00 H new ATOM 0 HA THR A 36 10.001 8.307 -4.271 1.00 0.00 H new ATOM 0 HB THR A 36 8.283 9.906 -4.952 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.421 9.484 -2.332 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.408 8.358 -5.365 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.981 7.574 -5.643 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.071 7.238 -4.151 1.00 0.00 H new