USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 16 GLN : amide:sc= -0.43 K(o=-0.44,f=-2.9!) USER MOD Set 1.2: A 20 MET CE :methyl -170:sc= -0.0104 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -3.58! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= -8.82! (180deg=-8.82!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 35 THR OG1 : rot -71:sc= -7.71! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.834 X(o=-0.83,f=-0.75) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -2.06 K(o=-2.1,f=-0.34) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.900 4.189 1.766 1.00 0.00 N ATOM 125 CA LEU A 10 5.898 3.490 0.918 1.00 0.00 C ATOM 126 C LEU A 10 6.538 2.217 0.374 1.00 0.00 C ATOM 127 O LEU A 10 5.997 1.136 0.493 1.00 0.00 O ATOM 128 CB LEU A 10 5.549 4.473 -0.209 1.00 0.00 C ATOM 129 CG LEU A 10 5.106 3.708 -1.460 1.00 0.00 C ATOM 130 CD1 LEU A 10 3.892 4.401 -2.081 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.251 3.682 -2.474 1.00 0.00 C ATOM 0 HA LEU A 10 4.997 3.203 1.460 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.754 5.144 0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.414 5.094 -0.441 1.00 0.00 H new ATOM 0 HG LEU A 10 4.840 2.687 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.578 3.856 -2.971 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.075 4.420 -1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.157 5.422 -2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.936 3.138 -3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.518 4.703 -2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.116 3.187 -2.033 1.00 0.00 H new ATOM 143 N ILE A 11 7.702 2.336 -0.201 1.00 0.00 N ATOM 144 CA ILE A 11 8.388 1.132 -0.728 1.00 0.00 C ATOM 145 C ILE A 11 8.398 0.061 0.365 1.00 0.00 C ATOM 146 O ILE A 11 8.200 -1.108 0.103 1.00 0.00 O ATOM 147 CB ILE A 11 9.802 1.623 -1.098 1.00 0.00 C ATOM 148 CG1 ILE A 11 9.983 1.533 -2.616 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.883 0.779 -0.413 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.101 0.065 -3.030 1.00 0.00 C ATOM 0 H ILE A 11 8.204 3.215 -0.327 1.00 0.00 H new ATOM 0 HA ILE A 11 7.906 0.682 -1.596 1.00 0.00 H new ATOM 0 HB ILE A 11 9.906 2.654 -0.760 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.137 1.998 -3.122 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.875 2.080 -2.920 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.868 1.151 -0.695 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.766 0.846 0.669 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.785 -0.261 -0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.230 0.001 -4.110 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.962 -0.385 -2.535 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.196 -0.469 -2.740 1.00 0.00 H new ATOM 162 N GLU A 12 8.610 0.453 1.592 1.00 0.00 N ATOM 163 CA GLU A 12 8.608 -0.543 2.688 1.00 0.00 C ATOM 164 C GLU A 12 7.265 -1.267 2.710 1.00 0.00 C ATOM 165 O GLU A 12 7.190 -2.463 2.504 1.00 0.00 O ATOM 166 CB GLU A 12 8.810 0.258 3.962 1.00 0.00 C ATOM 167 CG GLU A 12 10.088 -0.208 4.663 1.00 0.00 C ATOM 168 CD GLU A 12 10.638 0.928 5.528 1.00 0.00 C ATOM 169 OE1 GLU A 12 10.584 2.062 5.084 1.00 0.00 O ATOM 170 OE2 GLU A 12 11.103 0.644 6.619 1.00 0.00 O ATOM 0 H GLU A 12 8.783 1.417 1.877 1.00 0.00 H new ATOM 0 HA GLU A 12 9.385 -1.299 2.570 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.878 1.321 3.729 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.953 0.131 4.623 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.879 -1.081 5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.831 -0.510 3.925 1.00 0.00 H new ATOM 177 N SER A 13 6.196 -0.551 2.940 1.00 0.00 N ATOM 178 CA SER A 13 4.869 -1.199 2.952 1.00 0.00 C ATOM 179 C SER A 13 4.613 -1.827 1.584 1.00 0.00 C ATOM 180 O SER A 13 3.962 -2.847 1.469 1.00 0.00 O ATOM 181 CB SER A 13 3.885 -0.066 3.249 1.00 0.00 C ATOM 182 OG SER A 13 3.516 -0.114 4.621 1.00 0.00 O ATOM 0 H SER A 13 6.193 0.453 3.119 1.00 0.00 H new ATOM 0 HA SER A 13 4.778 -1.997 3.689 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.340 0.897 3.016 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.001 -0.162 2.619 1.00 0.00 H new ATOM 0 HG SER A 13 2.887 0.612 4.816 1.00 0.00 H new ATOM 188 N LEU A 14 5.153 -1.246 0.545 1.00 0.00 N ATOM 189 CA LEU A 14 4.969 -1.840 -0.805 1.00 0.00 C ATOM 190 C LEU A 14 5.799 -3.116 -0.893 1.00 0.00 C ATOM 191 O LEU A 14 5.435 -4.067 -1.556 1.00 0.00 O ATOM 192 CB LEU A 14 5.487 -0.797 -1.785 1.00 0.00 C ATOM 193 CG LEU A 14 4.504 -0.689 -2.943 1.00 0.00 C ATOM 194 CD1 LEU A 14 4.517 0.735 -3.484 1.00 0.00 C ATOM 195 CD2 LEU A 14 4.909 -1.668 -4.045 1.00 0.00 C ATOM 0 H LEU A 14 5.709 -0.392 0.575 1.00 0.00 H new ATOM 0 HA LEU A 14 3.931 -2.095 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.595 0.168 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.474 -1.079 -2.151 1.00 0.00 H new ATOM 0 HG LEU A 14 3.499 -0.933 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.814 0.816 -4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.227 1.427 -2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.520 0.983 -3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.207 -1.592 -4.875 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.912 -1.426 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.897 -2.684 -3.651 1.00 0.00 H new ATOM 207 N SER A 15 6.916 -3.142 -0.214 1.00 0.00 N ATOM 208 CA SER A 15 7.772 -4.349 -0.240 1.00 0.00 C ATOM 209 C SER A 15 7.022 -5.525 0.380 1.00 0.00 C ATOM 210 O SER A 15 7.042 -6.626 -0.134 1.00 0.00 O ATOM 211 CB SER A 15 8.998 -3.987 0.597 1.00 0.00 C ATOM 212 OG SER A 15 9.377 -5.107 1.384 1.00 0.00 O ATOM 0 H SER A 15 7.267 -2.373 0.357 1.00 0.00 H new ATOM 0 HA SER A 15 8.051 -4.643 -1.252 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.821 -3.689 -0.053 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.775 -3.135 1.240 1.00 0.00 H new ATOM 0 HG SER A 15 10.164 -4.878 1.921 1.00 0.00 H new ATOM 218 N GLN A 16 6.354 -5.306 1.482 1.00 0.00 N ATOM 219 CA GLN A 16 5.610 -6.409 2.121 1.00 0.00 C ATOM 220 C GLN A 16 4.440 -6.827 1.232 1.00 0.00 C ATOM 221 O GLN A 16 3.976 -7.947 1.286 1.00 0.00 O ATOM 222 CB GLN A 16 5.143 -5.829 3.462 1.00 0.00 C ATOM 223 CG GLN A 16 3.790 -5.125 3.307 1.00 0.00 C ATOM 224 CD GLN A 16 2.673 -6.053 3.786 1.00 0.00 C ATOM 225 OE1 GLN A 16 2.086 -6.772 3.002 1.00 0.00 O ATOM 226 NE2 GLN A 16 2.353 -6.068 5.051 1.00 0.00 N ATOM 0 H GLN A 16 6.297 -4.407 1.961 1.00 0.00 H new ATOM 0 HA GLN A 16 6.208 -7.308 2.269 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.061 -6.627 4.200 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.885 -5.124 3.837 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.781 -4.200 3.884 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.628 -4.852 2.264 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.846 -5.464 5.709 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.610 -6.683 5.382 1.00 0.00 H new ATOM 235 N MET A 17 3.976 -5.941 0.399 1.00 0.00 N ATOM 236 CA MET A 17 2.865 -6.294 -0.502 1.00 0.00 C ATOM 237 C MET A 17 3.432 -7.054 -1.695 1.00 0.00 C ATOM 238 O MET A 17 2.733 -7.775 -2.381 1.00 0.00 O ATOM 239 CB MET A 17 2.280 -4.954 -0.917 1.00 0.00 C ATOM 240 CG MET A 17 1.408 -4.421 0.217 1.00 0.00 C ATOM 241 SD MET A 17 0.093 -3.399 -0.473 1.00 0.00 S ATOM 242 CE MET A 17 1.148 -2.071 -1.102 1.00 0.00 C ATOM 0 H MET A 17 4.324 -4.987 0.308 1.00 0.00 H new ATOM 0 HA MET A 17 2.106 -6.931 -0.047 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.079 -4.248 -1.142 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.689 -5.066 -1.826 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.982 -5.249 0.783 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.012 -3.837 0.912 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.530 -1.311 -1.580 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.700 -1.623 -0.276 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.850 -2.478 -1.829 1.00 0.00 H new ATOM 252 N LEU A 18 4.711 -6.917 -1.929 1.00 0.00 N ATOM 253 CA LEU A 18 5.338 -7.651 -3.056 1.00 0.00 C ATOM 254 C LEU A 18 5.353 -9.136 -2.721 1.00 0.00 C ATOM 255 O LEU A 18 5.284 -9.986 -3.587 1.00 0.00 O ATOM 256 CB LEU A 18 6.761 -7.099 -3.161 1.00 0.00 C ATOM 257 CG LEU A 18 7.329 -7.421 -4.545 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.507 -8.934 -4.685 1.00 0.00 C ATOM 259 CD2 LEU A 18 6.363 -6.921 -5.621 1.00 0.00 C ATOM 0 H LEU A 18 5.344 -6.329 -1.387 1.00 0.00 H new ATOM 0 HA LEU A 18 4.803 -7.527 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.758 -6.021 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.391 -7.536 -2.386 1.00 0.00 H new ATOM 0 HG LEU A 18 8.294 -6.929 -4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.912 -9.163 -5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.194 -9.292 -3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.542 -9.426 -4.565 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.767 -7.150 -6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.398 -7.413 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.235 -5.843 -5.523 1.00 0.00 H new ATOM 271 N SER A 19 5.422 -9.448 -1.461 1.00 0.00 N ATOM 272 CA SER A 19 5.418 -10.879 -1.049 1.00 0.00 C ATOM 273 C SER A 19 4.033 -11.249 -0.515 1.00 0.00 C ATOM 274 O SER A 19 3.895 -11.832 0.542 1.00 0.00 O ATOM 275 CB SER A 19 6.471 -10.985 0.053 1.00 0.00 C ATOM 276 OG SER A 19 7.740 -11.243 -0.534 1.00 0.00 O ATOM 0 H SER A 19 5.481 -8.775 -0.696 1.00 0.00 H new ATOM 0 HA SER A 19 5.640 -11.555 -1.875 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.505 -10.061 0.630 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.209 -11.784 0.747 1.00 0.00 H new ATOM 0 HG SER A 19 8.419 -11.310 0.170 1.00 0.00 H new ATOM 282 N MET A 20 3.007 -10.897 -1.240 1.00 0.00 N ATOM 283 CA MET A 20 1.624 -11.207 -0.783 1.00 0.00 C ATOM 284 C MET A 20 0.801 -11.821 -1.908 1.00 0.00 C ATOM 285 O MET A 20 0.356 -12.948 -1.831 1.00 0.00 O ATOM 286 CB MET A 20 1.048 -9.858 -0.369 1.00 0.00 C ATOM 287 CG MET A 20 -0.023 -10.042 0.712 1.00 0.00 C ATOM 288 SD MET A 20 0.647 -10.982 2.108 1.00 0.00 S ATOM 289 CE MET A 20 0.224 -9.795 3.408 1.00 0.00 C ATOM 0 H MET A 20 3.068 -10.406 -2.132 1.00 0.00 H new ATOM 0 HA MET A 20 1.613 -11.932 0.030 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.845 -9.215 0.005 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.616 -9.358 -1.236 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.374 -9.069 1.055 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.885 -10.563 0.295 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.704 -10.090 4.341 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.569 -8.802 3.120 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.857 -9.777 3.547 1.00 0.00 H new ATOM 299 N GLY A 21 0.577 -11.075 -2.937 1.00 0.00 N ATOM 300 CA GLY A 21 -0.237 -11.570 -4.067 1.00 0.00 C ATOM 301 C GLY A 21 -1.262 -10.505 -4.383 1.00 0.00 C ATOM 302 O GLY A 21 -2.435 -10.772 -4.565 1.00 0.00 O ATOM 0 H GLY A 21 0.929 -10.124 -3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.391 -11.768 -4.935 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.726 -12.509 -3.806 1.00 0.00 H new ATOM 306 N PHE A 22 -0.825 -9.288 -4.387 1.00 0.00 N ATOM 307 CA PHE A 22 -1.745 -8.162 -4.617 1.00 0.00 C ATOM 308 C PHE A 22 -1.821 -7.744 -6.078 1.00 0.00 C ATOM 309 O PHE A 22 -1.116 -8.236 -6.936 1.00 0.00 O ATOM 310 CB PHE A 22 -1.159 -7.038 -3.776 1.00 0.00 C ATOM 311 CG PHE A 22 -1.444 -7.284 -2.331 1.00 0.00 C ATOM 312 CD1 PHE A 22 -1.955 -8.513 -1.895 1.00 0.00 C ATOM 313 CD2 PHE A 22 -1.224 -6.258 -1.430 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.250 -8.699 -0.551 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.510 -6.441 -0.087 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.028 -7.665 0.355 1.00 0.00 C ATOM 0 H PHE A 22 0.149 -9.024 -4.238 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.768 -8.427 -4.349 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.083 -6.974 -3.938 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.585 -6.083 -4.082 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.119 -9.313 -2.602 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.829 -5.313 -1.774 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.650 -9.642 -0.209 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.334 -5.642 0.618 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.256 -7.807 1.401 1.00 0.00 H new ATOM 326 N SER A 23 -2.702 -6.827 -6.339 1.00 0.00 N ATOM 327 CA SER A 23 -2.909 -6.315 -7.710 1.00 0.00 C ATOM 328 C SER A 23 -2.389 -4.883 -7.843 1.00 0.00 C ATOM 329 O SER A 23 -1.474 -4.470 -7.159 1.00 0.00 O ATOM 330 CB SER A 23 -4.424 -6.325 -7.894 1.00 0.00 C ATOM 331 OG SER A 23 -4.757 -7.081 -9.050 1.00 0.00 O ATOM 0 H SER A 23 -3.304 -6.400 -5.635 1.00 0.00 H new ATOM 0 HA SER A 23 -2.381 -6.915 -8.451 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.905 -6.754 -7.015 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.795 -5.305 -7.994 1.00 0.00 H new ATOM 0 HG SER A 23 -5.730 -7.089 -9.167 1.00 0.00 H new ATOM 337 N ASP A 24 -2.988 -4.123 -8.721 1.00 0.00 N ATOM 338 CA ASP A 24 -2.564 -2.711 -8.916 1.00 0.00 C ATOM 339 C ASP A 24 -3.577 -1.993 -9.811 1.00 0.00 C ATOM 340 O ASP A 24 -3.222 -1.161 -10.621 1.00 0.00 O ATOM 341 CB ASP A 24 -1.204 -2.792 -9.604 1.00 0.00 C ATOM 342 CG ASP A 24 -0.624 -1.385 -9.758 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.210 -0.824 -8.758 1.00 0.00 O ATOM 344 OD2 ASP A 24 -0.607 -0.891 -10.874 1.00 0.00 O ATOM 0 H ASP A 24 -3.760 -4.426 -9.315 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.506 -2.158 -7.978 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.526 -3.414 -9.020 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.307 -3.263 -10.581 1.00 0.00 H new ATOM 349 N GLU A 25 -4.839 -2.318 -9.667 1.00 0.00 N ATOM 350 CA GLU A 25 -5.894 -1.667 -10.503 1.00 0.00 C ATOM 351 C GLU A 25 -5.560 -0.197 -10.729 1.00 0.00 C ATOM 352 O GLU A 25 -4.901 0.163 -11.684 1.00 0.00 O ATOM 353 CB GLU A 25 -7.184 -1.810 -9.692 1.00 0.00 C ATOM 354 CG GLU A 25 -7.719 -3.236 -9.832 1.00 0.00 C ATOM 355 CD GLU A 25 -9.117 -3.197 -10.452 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.206 -3.245 -11.668 1.00 0.00 O ATOM 357 OE2 GLU A 25 -10.075 -3.120 -9.701 1.00 0.00 O ATOM 0 H GLU A 25 -5.185 -3.010 -9.002 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.980 -2.124 -11.489 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.994 -1.583 -8.643 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.928 -1.095 -10.043 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.049 -3.828 -10.456 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.756 -3.720 -8.856 1.00 0.00 H new ATOM 364 N GLY A 26 -5.996 0.650 -9.851 1.00 0.00 N ATOM 365 CA GLY A 26 -5.694 2.102 -10.000 1.00 0.00 C ATOM 366 C GLY A 26 -4.284 2.375 -9.473 1.00 0.00 C ATOM 367 O GLY A 26 -4.067 3.289 -8.702 1.00 0.00 O ATOM 0 H GLY A 26 -6.551 0.404 -9.031 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.768 2.396 -11.047 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.423 2.696 -9.450 1.00 0.00 H new ATOM 371 N GLY A 27 -3.325 1.587 -9.883 1.00 0.00 N ATOM 372 CA GLY A 27 -1.929 1.791 -9.411 1.00 0.00 C ATOM 373 C GLY A 27 -1.932 2.112 -7.916 1.00 0.00 C ATOM 374 O GLY A 27 -1.200 2.966 -7.456 1.00 0.00 O ATOM 0 H GLY A 27 -3.452 0.807 -10.528 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.337 0.896 -9.599 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.462 2.604 -9.966 1.00 0.00 H new ATOM 378 N TRP A 28 -2.752 1.442 -7.149 1.00 0.00 N ATOM 379 CA TRP A 28 -2.795 1.723 -5.696 1.00 0.00 C ATOM 380 C TRP A 28 -1.564 1.145 -4.995 1.00 0.00 C ATOM 381 O TRP A 28 -1.133 1.656 -3.982 1.00 0.00 O ATOM 382 CB TRP A 28 -4.082 1.062 -5.208 1.00 0.00 C ATOM 383 CG TRP A 28 -4.018 -0.408 -5.392 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.743 -1.103 -6.281 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.226 -1.371 -4.676 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.425 -2.447 -6.165 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.496 -2.656 -5.190 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.305 -1.255 -3.647 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -2.869 -3.783 -4.693 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.679 -2.373 -3.143 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.952 -3.642 -3.658 1.00 0.00 C ATOM 0 H TRP A 28 -3.390 0.715 -7.471 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.785 2.791 -5.479 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.240 1.295 -4.155 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.934 1.465 -5.755 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.458 -0.684 -6.974 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.834 -3.186 -6.737 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.077 -0.282 -3.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.088 -4.758 -5.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.967 -2.267 -2.338 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.453 -4.510 -3.254 1.00 0.00 H new ATOM 402 N LEU A 29 -0.972 0.107 -5.513 1.00 0.00 N ATOM 403 CA LEU A 29 0.237 -0.431 -4.838 1.00 0.00 C ATOM 404 C LEU A 29 1.181 0.734 -4.537 1.00 0.00 C ATOM 405 O LEU A 29 1.957 0.700 -3.604 1.00 0.00 O ATOM 406 CB LEU A 29 0.851 -1.420 -5.829 1.00 0.00 C ATOM 407 CG LEU A 29 0.640 -2.849 -5.314 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.388 -3.840 -6.204 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.170 -2.967 -3.884 1.00 0.00 C ATOM 0 H LEU A 29 -1.266 -0.383 -6.358 1.00 0.00 H new ATOM 0 HA LEU A 29 0.023 -0.929 -3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.391 -1.303 -6.810 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.915 -1.218 -5.950 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.426 -3.075 -5.332 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.233 -4.853 -5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.013 -3.768 -7.225 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.453 -3.608 -6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.018 -3.984 -3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.234 -2.732 -3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.636 -2.269 -3.239 1.00 0.00 H new ATOM 421 N THR A 30 1.095 1.779 -5.318 1.00 0.00 N ATOM 422 CA THR A 30 1.956 2.973 -5.083 1.00 0.00 C ATOM 423 C THR A 30 1.150 4.086 -4.393 1.00 0.00 C ATOM 424 O THR A 30 1.641 4.764 -3.512 1.00 0.00 O ATOM 425 CB THR A 30 2.404 3.420 -6.475 1.00 0.00 C ATOM 426 OG1 THR A 30 3.165 2.386 -7.082 1.00 0.00 O ATOM 427 CG2 THR A 30 3.259 4.683 -6.355 1.00 0.00 C ATOM 0 H THR A 30 0.461 1.856 -6.113 1.00 0.00 H new ATOM 0 HA THR A 30 2.803 2.748 -4.435 1.00 0.00 H new ATOM 0 HB THR A 30 1.528 3.633 -7.088 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.451 2.671 -7.975 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.578 5.002 -7.347 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.673 5.476 -5.890 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.135 4.472 -5.742 1.00 0.00 H new ATOM 435 N ARG A 31 -0.079 4.285 -4.800 1.00 0.00 N ATOM 436 CA ARG A 31 -0.918 5.363 -4.184 1.00 0.00 C ATOM 437 C ARG A 31 -1.713 4.827 -2.988 1.00 0.00 C ATOM 438 O ARG A 31 -1.894 5.522 -2.010 1.00 0.00 O ATOM 439 CB ARG A 31 -1.865 5.808 -5.298 1.00 0.00 C ATOM 440 CG ARG A 31 -2.080 7.320 -5.212 1.00 0.00 C ATOM 441 CD ARG A 31 -2.688 7.826 -6.523 1.00 0.00 C ATOM 442 NE ARG A 31 -4.149 7.928 -6.257 1.00 0.00 N ATOM 443 CZ ARG A 31 -5.006 7.634 -7.195 1.00 0.00 C ATOM 444 NH1 ARG A 31 -5.224 6.387 -7.513 1.00 0.00 N ATOM 445 NH2 ARG A 31 -5.646 8.587 -7.818 1.00 0.00 N ATOM 0 H ARG A 31 -0.540 3.747 -5.534 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.308 6.183 -3.805 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.449 5.544 -6.270 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.819 5.289 -5.208 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.740 7.557 -4.378 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.132 7.822 -5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.270 8.792 -6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.483 7.139 -7.344 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.480 8.228 -5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.724 5.642 -7.028 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.894 6.157 -8.247 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.476 9.562 -7.571 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.316 8.356 -8.552 1.00 0.00 H new ATOM 459 N LEU A 32 -2.189 3.601 -3.064 1.00 0.00 N ATOM 460 CA LEU A 32 -2.976 3.015 -1.928 1.00 0.00 C ATOM 461 C LEU A 32 -2.440 3.558 -0.603 1.00 0.00 C ATOM 462 O LEU A 32 -3.142 4.196 0.157 1.00 0.00 O ATOM 463 CB LEU A 32 -2.733 1.516 -1.991 1.00 0.00 C ATOM 464 CG LEU A 32 -3.565 0.821 -0.912 1.00 0.00 C ATOM 465 CD1 LEU A 32 -4.943 0.468 -1.475 1.00 0.00 C ATOM 466 CD2 LEU A 32 -2.856 -0.459 -0.466 1.00 0.00 C ATOM 0 H LEU A 32 -2.065 2.982 -3.865 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.035 3.261 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.002 1.134 -2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.674 1.301 -1.844 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.681 1.490 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.535 -0.027 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.450 1.379 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.827 -0.200 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.449 -0.954 0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.739 -1.126 -1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.874 -0.210 -0.063 1.00 0.00 H new ATOM 478 N LEU A 33 -1.174 3.337 -0.349 1.00 0.00 N ATOM 479 CA LEU A 33 -0.551 3.865 0.889 1.00 0.00 C ATOM 480 C LEU A 33 -0.885 5.344 0.989 1.00 0.00 C ATOM 481 O LEU A 33 -1.529 5.796 1.914 1.00 0.00 O ATOM 482 CB LEU A 33 0.948 3.676 0.663 1.00 0.00 C ATOM 483 CG LEU A 33 1.382 2.294 1.144 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.095 1.262 0.055 1.00 0.00 C ATOM 485 CD2 LEU A 33 2.881 2.309 1.442 1.00 0.00 C ATOM 0 H LEU A 33 -0.546 2.809 -0.955 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.891 3.374 1.801 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.181 3.791 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.504 4.446 1.197 1.00 0.00 H new ATOM 0 HG LEU A 33 0.830 2.034 2.048 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.405 0.275 0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.027 1.251 -0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.648 1.522 -0.848 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.194 1.323 1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.429 2.568 0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.091 3.047 2.217 1.00 0.00 H new ATOM 497 N GLN A 34 -0.457 6.095 0.018 1.00 0.00 N ATOM 498 CA GLN A 34 -0.744 7.538 0.006 1.00 0.00 C ATOM 499 C GLN A 34 -2.244 7.766 0.211 1.00 0.00 C ATOM 500 O GLN A 34 -2.660 8.761 0.772 1.00 0.00 O ATOM 501 CB GLN A 34 -0.303 7.981 -1.385 1.00 0.00 C ATOM 502 CG GLN A 34 1.145 8.469 -1.332 1.00 0.00 C ATOM 503 CD GLN A 34 1.300 9.715 -2.206 1.00 0.00 C ATOM 504 OE1 GLN A 34 0.723 10.746 -1.922 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.060 9.664 -3.266 1.00 0.00 N ATOM 0 H GLN A 34 0.087 5.758 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.236 8.093 0.795 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.393 7.152 -2.087 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.953 8.778 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.425 8.697 -0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.817 7.684 -1.679 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.545 8.799 -3.505 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.169 10.489 -3.855 1.00 0.00 H new ATOM 514 N THR A 35 -3.065 6.847 -0.237 1.00 0.00 N ATOM 515 CA THR A 35 -4.528 7.009 -0.065 1.00 0.00 C ATOM 516 C THR A 35 -4.961 6.522 1.321 1.00 0.00 C ATOM 517 O THR A 35 -5.873 7.056 1.919 1.00 0.00 O ATOM 518 CB THR A 35 -5.160 6.152 -1.160 1.00 0.00 C ATOM 519 OG1 THR A 35 -4.184 5.274 -1.701 1.00 0.00 O ATOM 520 CG2 THR A 35 -5.707 7.055 -2.266 1.00 0.00 C ATOM 0 H THR A 35 -2.777 5.993 -0.714 1.00 0.00 H new ATOM 0 HA THR A 35 -4.835 8.052 -0.141 1.00 0.00 H new ATOM 0 HB THR A 35 -5.976 5.567 -0.735 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.538 5.788 -2.229 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.158 6.442 -3.047 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.460 7.724 -1.850 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.894 7.643 -2.691 1.00 0.00 H new ATOM 528 N LYS A 36 -4.316 5.508 1.836 1.00 0.00 N ATOM 529 CA LYS A 36 -4.697 4.991 3.183 1.00 0.00 C ATOM 530 C LYS A 36 -3.588 5.282 4.199 1.00 0.00 C ATOM 531 O LYS A 36 -3.473 4.622 5.212 1.00 0.00 O ATOM 532 CB LYS A 36 -4.875 3.485 2.999 1.00 0.00 C ATOM 533 CG LYS A 36 -5.920 2.975 3.993 1.00 0.00 C ATOM 534 CD LYS A 36 -7.316 3.366 3.506 1.00 0.00 C ATOM 535 CE LYS A 36 -8.099 4.001 4.658 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.526 3.930 4.236 1.00 0.00 N ATOM 0 H LYS A 36 -3.545 5.017 1.384 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.604 5.463 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.190 3.266 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.926 2.973 3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.847 1.892 4.091 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.736 3.398 4.981 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.240 4.066 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.843 2.487 3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.936 3.462 5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.788 5.032 4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.128 4.347 4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.652 4.457 3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.796 2.936 4.090 1.00 0.00 H new ATOM 550 N ASN A 37 -2.784 6.274 3.942 1.00 0.00 N ATOM 551 CA ASN A 37 -1.694 6.623 4.895 1.00 0.00 C ATOM 552 C ASN A 37 -0.791 5.417 5.183 1.00 0.00 C ATOM 553 O ASN A 37 -0.545 5.077 6.323 1.00 0.00 O ATOM 554 CB ASN A 37 -2.426 7.061 6.158 1.00 0.00 C ATOM 555 CG ASN A 37 -1.412 7.433 7.240 1.00 0.00 C ATOM 556 OD1 ASN A 37 -0.627 8.344 7.066 1.00 0.00 O ATOM 557 ND2 ASN A 37 -1.394 6.763 8.360 1.00 0.00 N ATOM 0 H ASN A 37 -2.835 6.861 3.109 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.036 7.396 4.498 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.069 7.914 5.940 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.072 6.258 6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.722 7.004 9.088 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.052 5.998 8.507 1.00 0.00 H new ATOM 564 N TYR A 38 -0.271 4.784 4.164 1.00 0.00 N ATOM 565 CA TYR A 38 0.639 3.630 4.391 1.00 0.00 C ATOM 566 C TYR A 38 0.007 2.664 5.386 1.00 0.00 C ATOM 567 O TYR A 38 0.672 1.880 6.035 1.00 0.00 O ATOM 568 CB TYR A 38 1.919 4.258 4.931 1.00 0.00 C ATOM 569 CG TYR A 38 2.486 5.172 3.866 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.749 6.281 3.413 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.732 4.892 3.303 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.259 7.095 2.409 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.242 5.718 2.299 1.00 0.00 C ATOM 574 CZ TYR A 38 3.506 6.819 1.850 1.00 0.00 C ATOM 575 OH TYR A 38 4.011 7.627 0.852 1.00 0.00 O ATOM 0 H TYR A 38 -0.439 5.019 3.186 1.00 0.00 H new ATOM 0 HA TYR A 38 0.836 3.047 3.492 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.711 4.819 5.842 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.641 3.484 5.191 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.784 6.500 3.847 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.300 4.039 3.643 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.688 7.943 2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.209 5.506 1.867 1.00 0.00 H new ATOM 0 HH TYR A 38 4.890 7.294 0.575 1.00 0.00 H new ATOM 585 N ASP A 39 -1.288 2.704 5.470 1.00 0.00 N ATOM 586 CA ASP A 39 -2.025 1.784 6.374 1.00 0.00 C ATOM 587 C ASP A 39 -2.437 0.568 5.562 1.00 0.00 C ATOM 588 O ASP A 39 -3.541 0.078 5.679 1.00 0.00 O ATOM 589 CB ASP A 39 -3.253 2.572 6.834 1.00 0.00 C ATOM 590 CG ASP A 39 -3.763 2.000 8.158 1.00 0.00 C ATOM 591 OD1 ASP A 39 -3.105 1.123 8.694 1.00 0.00 O ATOM 592 OD2 ASP A 39 -4.802 2.448 8.614 1.00 0.00 O ATOM 0 H ASP A 39 -1.878 3.346 4.942 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.439 1.445 7.228 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.998 3.625 6.955 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.036 2.519 6.078 1.00 0.00 H new ATOM 597 N ILE A 40 -1.553 0.095 4.712 1.00 0.00 N ATOM 598 CA ILE A 40 -1.904 -1.081 3.865 1.00 0.00 C ATOM 599 C ILE A 40 -2.675 -2.077 4.701 1.00 0.00 C ATOM 600 O ILE A 40 -3.866 -2.157 4.601 1.00 0.00 O ATOM 601 CB ILE A 40 -0.610 -1.751 3.347 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.650 -1.112 3.940 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.554 -1.649 1.819 1.00 0.00 C ATOM 604 CD1 ILE A 40 1.824 -2.082 3.784 1.00 0.00 C ATOM 0 H ILE A 40 -0.615 0.471 4.572 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.509 -0.754 3.019 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.635 -2.795 3.660 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.869 -0.172 3.434 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.493 -0.878 4.993 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.359 -2.122 1.456 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.420 -2.153 1.389 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.561 -0.600 1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.725 -1.634 4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.601 -3.010 4.310 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.983 -2.294 2.727 1.00 0.00 H new ATOM 616 N GLY A 41 -1.996 -2.822 5.526 1.00 0.00 N ATOM 617 CA GLY A 41 -2.681 -3.848 6.383 1.00 0.00 C ATOM 618 C GLY A 41 -4.148 -3.485 6.610 1.00 0.00 C ATOM 619 O GLY A 41 -5.029 -4.309 6.471 1.00 0.00 O ATOM 0 H GLY A 41 -0.985 -2.769 5.650 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.615 -4.826 5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.170 -3.925 7.342 1.00 0.00 H new ATOM 623 N ALA A 42 -4.423 -2.256 6.930 1.00 0.00 N ATOM 624 CA ALA A 42 -5.830 -1.845 7.132 1.00 0.00 C ATOM 625 C ALA A 42 -6.569 -1.888 5.795 1.00 0.00 C ATOM 626 O ALA A 42 -7.560 -2.575 5.648 1.00 0.00 O ATOM 627 CB ALA A 42 -5.737 -0.415 7.673 1.00 0.00 C ATOM 0 H ALA A 42 -3.731 -1.518 7.060 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.377 -2.496 7.814 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.740 -0.028 7.853 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.175 -0.415 8.607 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.229 0.217 6.945 1.00 0.00 H new ATOM 633 N ALA A 43 -6.083 -1.187 4.808 1.00 0.00 N ATOM 634 CA ALA A 43 -6.753 -1.231 3.482 1.00 0.00 C ATOM 635 C ALA A 43 -6.299 -2.482 2.748 1.00 0.00 C ATOM 636 O ALA A 43 -6.920 -2.918 1.804 1.00 0.00 O ATOM 637 CB ALA A 43 -6.293 0.030 2.749 1.00 0.00 C ATOM 0 H ALA A 43 -5.257 -0.591 4.863 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.840 -1.263 3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.750 0.063 1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.593 0.911 3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.208 0.016 2.647 1.00 0.00 H new ATOM 643 N LEU A 44 -5.232 -3.081 3.199 1.00 0.00 N ATOM 644 CA LEU A 44 -4.756 -4.308 2.554 1.00 0.00 C ATOM 645 C LEU A 44 -5.818 -5.362 2.744 1.00 0.00 C ATOM 646 O LEU A 44 -5.989 -6.249 1.934 1.00 0.00 O ATOM 647 CB LEU A 44 -3.480 -4.694 3.262 1.00 0.00 C ATOM 648 CG LEU A 44 -2.902 -5.896 2.539 1.00 0.00 C ATOM 649 CD1 LEU A 44 -1.425 -6.057 2.869 1.00 0.00 C ATOM 650 CD2 LEU A 44 -3.671 -7.145 2.948 1.00 0.00 C ATOM 0 H LEU A 44 -4.675 -2.762 3.992 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.567 -4.187 1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.772 -3.865 3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.679 -4.934 4.306 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.996 -5.746 1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.027 -6.924 2.342 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.883 -5.163 2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.306 -6.199 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.259 -8.012 2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.584 -7.290 4.025 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.722 -7.029 2.682 1.00 0.00 H new ATOM 662 N ASP A 45 -6.580 -5.235 3.787 1.00 0.00 N ATOM 663 CA ASP A 45 -7.675 -6.196 3.987 1.00 0.00 C ATOM 664 C ASP A 45 -8.469 -6.220 2.684 1.00 0.00 C ATOM 665 O ASP A 45 -9.080 -7.206 2.318 1.00 0.00 O ATOM 666 CB ASP A 45 -8.461 -5.641 5.195 1.00 0.00 C ATOM 667 CG ASP A 45 -9.756 -4.962 4.734 1.00 0.00 C ATOM 668 OD1 ASP A 45 -9.702 -3.789 4.403 1.00 0.00 O ATOM 669 OD2 ASP A 45 -10.779 -5.627 4.721 1.00 0.00 O ATOM 0 H ASP A 45 -6.489 -4.512 4.501 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.382 -7.224 4.201 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.695 -6.451 5.886 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.844 -4.926 5.739 1.00 0.00 H new ATOM 674 N THR A 46 -8.400 -5.139 1.958 1.00 0.00 N ATOM 675 CA THR A 46 -9.069 -5.067 0.647 1.00 0.00 C ATOM 676 C THR A 46 -8.077 -5.530 -0.416 1.00 0.00 C ATOM 677 O THR A 46 -8.445 -6.043 -1.454 1.00 0.00 O ATOM 678 CB THR A 46 -9.450 -3.581 0.463 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.701 -3.498 -0.207 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.381 -2.830 -0.360 1.00 0.00 C ATOM 0 H THR A 46 -7.898 -4.294 2.230 1.00 0.00 H new ATOM 0 HA THR A 46 -9.955 -5.697 0.571 1.00 0.00 H new ATOM 0 HB THR A 46 -9.515 -3.117 1.447 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.947 -2.557 -0.324 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.676 -1.787 -0.473 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.422 -2.882 0.155 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.290 -3.290 -1.344 1.00 0.00 H new ATOM 688 N ILE A 47 -6.814 -5.341 -0.155 1.00 0.00 N ATOM 689 CA ILE A 47 -5.789 -5.751 -1.121 1.00 0.00 C ATOM 690 C ILE A 47 -5.500 -7.251 -0.991 1.00 0.00 C ATOM 691 O ILE A 47 -4.857 -7.840 -1.835 1.00 0.00 O ATOM 692 CB ILE A 47 -4.588 -4.910 -0.786 1.00 0.00 C ATOM 693 CG1 ILE A 47 -5.030 -3.461 -0.649 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.605 -5.005 -1.932 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.853 -3.055 -1.875 1.00 0.00 C ATOM 0 H ILE A 47 -6.456 -4.914 0.699 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.098 -5.601 -2.156 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.130 -5.254 0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.623 -3.336 0.257 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.159 -2.813 -0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.726 -4.401 -1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.306 -6.044 -2.070 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.074 -4.638 -2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.168 -2.016 -1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.245 -3.164 -2.773 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.732 -3.695 -1.951 1.00 0.00 H new ATOM 707 N GLN A 48 -5.988 -7.898 0.040 1.00 0.00 N ATOM 708 CA GLN A 48 -5.756 -9.357 0.126 1.00 0.00 C ATOM 709 C GLN A 48 -6.964 -10.070 -0.479 1.00 0.00 C ATOM 710 O GLN A 48 -6.934 -11.252 -0.756 1.00 0.00 O ATOM 711 CB GLN A 48 -5.597 -9.708 1.594 1.00 0.00 C ATOM 712 CG GLN A 48 -5.293 -11.205 1.718 1.00 0.00 C ATOM 713 CD GLN A 48 -3.776 -11.433 1.674 1.00 0.00 C ATOM 714 OE1 GLN A 48 -3.123 -11.416 2.699 1.00 0.00 O ATOM 715 NE2 GLN A 48 -3.179 -11.646 0.526 1.00 0.00 N ATOM 0 H GLN A 48 -6.523 -7.484 0.804 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.862 -9.662 -0.418 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.791 -9.122 2.036 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.507 -9.462 2.141 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.701 -11.592 2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.776 -11.752 0.908 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.723 -11.661 -0.337 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.171 -11.797 0.496 1.00 0.00 H new ATOM 724 N TYR A 49 -8.026 -9.340 -0.705 1.00 0.00 N ATOM 725 CA TYR A 49 -9.240 -9.947 -1.314 1.00 0.00 C ATOM 726 C TYR A 49 -9.543 -11.301 -0.667 1.00 0.00 C ATOM 727 O TYR A 49 -9.010 -12.320 -1.056 1.00 0.00 O ATOM 728 CB TYR A 49 -8.873 -10.118 -2.784 1.00 0.00 C ATOM 729 CG TYR A 49 -8.378 -8.802 -3.339 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.069 -8.386 -3.073 1.00 0.00 C ATOM 731 CD2 TYR A 49 -9.226 -7.998 -4.109 1.00 0.00 C ATOM 732 CE1 TYR A 49 -6.604 -7.164 -3.581 1.00 0.00 C ATOM 733 CE2 TYR A 49 -8.763 -6.778 -4.616 1.00 0.00 C ATOM 734 CZ TYR A 49 -7.452 -6.361 -4.352 1.00 0.00 C ATOM 735 OH TYR A 49 -6.996 -5.158 -4.852 1.00 0.00 O ATOM 0 H TYR A 49 -8.102 -8.345 -0.492 1.00 0.00 H new ATOM 0 HA TYR A 49 -10.132 -9.336 -1.177 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.103 -10.882 -2.891 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -9.741 -10.459 -3.349 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -6.416 -9.006 -2.476 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -10.237 -8.319 -4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.593 -6.843 -3.377 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -9.417 -6.158 -5.211 1.00 0.00 H new ATOM 0 HH TYR A 49 -7.710 -4.726 -5.366 1.00 0.00 H new