USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 478 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 13 GLN : amide:sc= -0.0473 K(o=-0.047,f=-4.4!) USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 14 TYR OH : rot -160:sc= 0.942 USER MOD Set 2.2: A 36 GLN : amide:sc= 0.707 K(o=1.1,f=-3.5) USER MOD Set 2.3: A 52 HIS :FLIP no HE2:sc= -0.517 F(o=-0.71,f=1.1) USER MOD Single : A 16 HIS : no HD1:sc= -0.298 K(o=-0.3,f=-2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 88:sc= -0.814 USER MOD Single : A 26 SER OG : rot 180:sc= -2.31! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 70:sc= 1.06 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0287 K(o=-0.029,f=-1.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 32:sc= 0.0124 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00155 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -152:sc= 0.554 USER MOD Single : A 55 LYS NZ :NH3+ -111:sc= -0.0281 (180deg=-0.368) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.208 K(o=-0.21,f=-2.7!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -92:sc= 0.268 USER MOD Single : A 63 SER OG : rot 180:sc= -0.266 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.650 -1.861 -3.651 1.00 0.00 N ATOM 138 CA CYS A 10 8.978 -2.481 -4.826 1.00 0.00 C ATOM 139 C CYS A 10 8.033 -3.594 -4.364 1.00 0.00 C ATOM 140 O CYS A 10 7.941 -3.895 -3.191 1.00 0.00 O ATOM 141 CB CYS A 10 10.115 -3.060 -5.670 1.00 0.00 C ATOM 142 SG CYS A 10 11.298 -1.751 -6.086 1.00 0.00 S ATOM 0 HA CYS A 10 8.377 -1.765 -5.387 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.618 -3.857 -5.122 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.714 -3.504 -6.581 1.00 0.00 H new ATOM 147 N CYS A 11 7.329 -4.207 -5.277 1.00 0.00 N ATOM 148 CA CYS A 11 6.392 -5.298 -4.885 1.00 0.00 C ATOM 149 C CYS A 11 6.347 -6.376 -5.971 1.00 0.00 C ATOM 150 O CYS A 11 6.745 -6.153 -7.097 1.00 0.00 O ATOM 151 CB CYS A 11 5.028 -4.621 -4.748 1.00 0.00 C ATOM 152 SG CYS A 11 4.973 -3.679 -3.203 1.00 0.00 S ATOM 0 H CYS A 11 7.362 -4.000 -6.275 1.00 0.00 H new ATOM 0 HA CYS A 11 6.698 -5.790 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.852 -3.959 -5.596 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.236 -5.370 -4.758 1.00 0.00 H new ATOM 157 N PHE A 12 5.862 -7.542 -5.644 1.00 0.00 N ATOM 158 CA PHE A 12 5.789 -8.630 -6.657 1.00 0.00 C ATOM 159 C PHE A 12 4.440 -9.348 -6.557 1.00 0.00 C ATOM 160 O PHE A 12 3.650 -9.337 -7.480 1.00 0.00 O ATOM 161 CB PHE A 12 6.935 -9.578 -6.308 1.00 0.00 C ATOM 162 CG PHE A 12 8.136 -9.257 -7.165 1.00 0.00 C ATOM 163 CD1 PHE A 12 9.070 -8.306 -6.736 1.00 0.00 C ATOM 164 CD2 PHE A 12 8.317 -9.911 -8.391 1.00 0.00 C ATOM 165 CE1 PHE A 12 10.183 -8.010 -7.532 1.00 0.00 C ATOM 166 CE2 PHE A 12 9.431 -9.615 -9.186 1.00 0.00 C ATOM 167 CZ PHE A 12 10.364 -8.664 -8.756 1.00 0.00 C ATOM 0 H PHE A 12 5.513 -7.788 -4.718 1.00 0.00 H new ATOM 0 HA PHE A 12 5.874 -8.255 -7.677 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.192 -9.481 -5.253 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.627 -10.611 -6.468 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.932 -7.801 -5.791 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.597 -10.644 -8.723 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.903 -7.276 -7.201 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.570 -10.120 -10.130 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.223 -8.435 -9.369 1.00 0.00 H new ATOM 177 N GLN A 13 4.169 -9.968 -5.440 1.00 0.00 N ATOM 178 CA GLN A 13 2.871 -10.680 -5.278 1.00 0.00 C ATOM 179 C GLN A 13 1.797 -9.704 -4.790 1.00 0.00 C ATOM 180 O GLN A 13 2.094 -8.605 -4.364 1.00 0.00 O ATOM 181 CB GLN A 13 3.138 -11.757 -4.227 1.00 0.00 C ATOM 182 CG GLN A 13 3.580 -11.095 -2.920 1.00 0.00 C ATOM 183 CD GLN A 13 2.496 -11.283 -1.859 1.00 0.00 C ATOM 184 OE1 GLN A 13 1.327 -11.090 -2.127 1.00 0.00 O ATOM 185 NE2 GLN A 13 2.836 -11.655 -0.655 1.00 0.00 N ATOM 0 H GLN A 13 4.791 -10.012 -4.633 1.00 0.00 H new ATOM 0 HA GLN A 13 2.512 -11.108 -6.214 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.238 -12.349 -4.061 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.910 -12.441 -4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.518 -11.532 -2.578 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.764 -10.033 -3.082 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.817 -11.817 -0.429 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.120 -11.784 0.060 1.00 0.00 H new ATOM 194 N TYR A 14 0.553 -10.093 -4.847 1.00 0.00 N ATOM 195 CA TYR A 14 -0.529 -9.182 -4.386 1.00 0.00 C ATOM 196 C TYR A 14 -1.602 -9.963 -3.623 1.00 0.00 C ATOM 197 O TYR A 14 -2.105 -10.965 -4.091 1.00 0.00 O ATOM 198 CB TYR A 14 -1.117 -8.581 -5.663 1.00 0.00 C ATOM 199 CG TYR A 14 -0.031 -7.877 -6.440 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.707 -6.850 -5.839 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.237 -8.250 -7.762 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.713 -6.197 -6.561 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.242 -7.596 -8.485 1.00 0.00 C ATOM 204 CZ TYR A 14 1.981 -6.570 -7.883 1.00 0.00 C ATOM 205 OH TYR A 14 2.971 -5.925 -8.594 1.00 0.00 O ATOM 0 H TYR A 14 0.241 -11.001 -5.192 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.153 -8.416 -3.707 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.564 -9.366 -6.273 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.913 -7.879 -5.413 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.500 -6.562 -4.819 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.332 -9.043 -8.225 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.283 -5.405 -6.098 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.447 -7.883 -9.506 1.00 0.00 H new ATOM 0 HH TYR A 14 2.831 -6.068 -9.553 1.00 0.00 H new ATOM 215 N SER A 15 -1.957 -9.508 -2.452 1.00 0.00 N ATOM 216 CA SER A 15 -3.001 -10.217 -1.661 1.00 0.00 C ATOM 217 C SER A 15 -4.382 -9.635 -1.974 1.00 0.00 C ATOM 218 O SER A 15 -4.682 -8.507 -1.637 1.00 0.00 O ATOM 219 CB SER A 15 -2.633 -9.963 -0.200 1.00 0.00 C ATOM 220 OG SER A 15 -1.223 -10.061 -0.047 1.00 0.00 O ATOM 0 H SER A 15 -1.568 -8.675 -2.009 1.00 0.00 H new ATOM 0 HA SER A 15 -3.042 -11.282 -1.891 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.976 -8.975 0.107 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.131 -10.688 0.444 1.00 0.00 H new ATOM 0 HG SER A 15 -0.983 -9.897 0.889 1.00 0.00 H new ATOM 226 N HIS A 16 -5.224 -10.395 -2.620 1.00 0.00 N ATOM 227 CA HIS A 16 -6.583 -9.882 -2.957 1.00 0.00 C ATOM 228 C HIS A 16 -7.578 -10.239 -1.847 1.00 0.00 C ATOM 229 O HIS A 16 -8.713 -10.587 -2.107 1.00 0.00 O ATOM 230 CB HIS A 16 -6.959 -10.574 -4.269 1.00 0.00 C ATOM 231 CG HIS A 16 -7.061 -12.062 -4.053 1.00 0.00 C ATOM 232 ND1 HIS A 16 -5.963 -12.902 -4.160 1.00 0.00 N ATOM 233 CD2 HIS A 16 -8.124 -12.872 -3.740 1.00 0.00 C ATOM 234 CE1 HIS A 16 -6.387 -14.155 -3.914 1.00 0.00 C ATOM 235 NE2 HIS A 16 -7.696 -14.194 -3.653 1.00 0.00 N ATOM 0 H HIS A 16 -5.030 -11.348 -2.929 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.600 -8.797 -3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.909 -10.185 -4.636 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.210 -10.359 -5.031 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.138 -12.535 -3.585 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.746 -15.024 -3.926 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -8.261 -15.015 -3.437 1.00 0.00 H new ATOM 243 N LYS A 17 -7.161 -10.157 -0.614 1.00 0.00 N ATOM 244 CA LYS A 17 -8.082 -10.490 0.506 1.00 0.00 C ATOM 245 C LYS A 17 -8.430 -9.221 1.296 1.00 0.00 C ATOM 246 O LYS A 17 -7.627 -8.315 1.388 1.00 0.00 O ATOM 247 CB LYS A 17 -7.305 -11.476 1.380 1.00 0.00 C ATOM 248 CG LYS A 17 -8.202 -12.666 1.730 1.00 0.00 C ATOM 249 CD LYS A 17 -7.336 -13.885 2.050 1.00 0.00 C ATOM 250 CE LYS A 17 -6.522 -13.615 3.317 1.00 0.00 C ATOM 251 NZ LYS A 17 -5.124 -13.985 2.961 1.00 0.00 N ATOM 0 H LYS A 17 -6.222 -9.874 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.023 -10.915 0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.415 -11.821 0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.966 -10.982 2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.832 -12.420 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.868 -12.889 0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.965 -14.764 2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.669 -14.099 1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.590 -12.569 3.615 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.887 -14.209 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.504 -13.827 3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.089 -14.988 2.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.802 -13.398 2.165 1.00 0.00 H new ATOM 265 N PRO A 18 -9.622 -9.194 1.841 1.00 0.00 N ATOM 266 CA PRO A 18 -10.067 -8.016 2.626 1.00 0.00 C ATOM 267 C PRO A 18 -9.342 -7.967 3.971 1.00 0.00 C ATOM 268 O PRO A 18 -9.673 -8.683 4.895 1.00 0.00 O ATOM 269 CB PRO A 18 -11.561 -8.256 2.821 1.00 0.00 C ATOM 270 CG PRO A 18 -11.734 -9.735 2.710 1.00 0.00 C ATOM 271 CD PRO A 18 -10.655 -10.239 1.784 1.00 0.00 C ATOM 0 HA PRO A 18 -9.855 -7.068 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.896 -7.892 3.792 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.147 -7.733 2.065 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.653 -10.207 3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.722 -9.979 2.319 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.266 -11.203 2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.030 -10.374 0.770 1.00 0.00 H new ATOM 279 N LEU A 19 -8.355 -7.122 4.089 1.00 0.00 N ATOM 280 CA LEU A 19 -7.608 -7.020 5.374 1.00 0.00 C ATOM 281 C LEU A 19 -8.501 -6.382 6.446 1.00 0.00 C ATOM 282 O LEU A 19 -9.268 -5.488 6.151 1.00 0.00 O ATOM 283 CB LEU A 19 -6.413 -6.116 5.055 1.00 0.00 C ATOM 284 CG LEU A 19 -5.386 -6.191 6.186 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.664 -7.540 6.132 1.00 0.00 C ATOM 286 CD2 LEU A 19 -4.365 -5.064 6.023 1.00 0.00 C ATOM 0 H LEU A 19 -8.033 -6.497 3.350 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.294 -7.990 5.759 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.955 -6.423 4.115 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.749 -5.087 4.925 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.895 -6.087 7.144 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.932 -7.593 6.938 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.389 -8.346 6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.156 -7.643 5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.633 -5.117 6.829 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.857 -5.169 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.876 -4.102 6.060 1.00 0.00 H new ATOM 298 N PRO A 20 -8.375 -6.858 7.659 1.00 0.00 N ATOM 299 CA PRO A 20 -9.192 -6.310 8.773 1.00 0.00 C ATOM 300 C PRO A 20 -8.815 -4.850 9.037 1.00 0.00 C ATOM 301 O PRO A 20 -7.724 -4.546 9.475 1.00 0.00 O ATOM 302 CB PRO A 20 -8.833 -7.208 9.957 1.00 0.00 C ATOM 303 CG PRO A 20 -7.488 -7.759 9.615 1.00 0.00 C ATOM 304 CD PRO A 20 -7.478 -7.928 8.120 1.00 0.00 C ATOM 0 HA PRO A 20 -10.263 -6.308 8.568 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.805 -6.643 10.889 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.566 -8.004 10.088 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.696 -7.083 9.937 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.317 -8.712 10.117 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.475 -7.819 7.708 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.839 -8.913 7.823 1.00 0.00 H new ATOM 312 N TRP A 21 -9.714 -3.944 8.760 1.00 0.00 N ATOM 313 CA TRP A 21 -9.420 -2.498 8.978 1.00 0.00 C ATOM 314 C TRP A 21 -8.865 -2.264 10.385 1.00 0.00 C ATOM 315 O TRP A 21 -8.126 -1.328 10.621 1.00 0.00 O ATOM 316 CB TRP A 21 -10.763 -1.796 8.790 1.00 0.00 C ATOM 317 CG TRP A 21 -11.190 -1.949 7.365 1.00 0.00 C ATOM 318 CD1 TRP A 21 -12.082 -2.861 6.912 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.747 -1.195 6.200 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.218 -2.709 5.544 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.416 -1.696 5.059 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.840 -0.134 6.025 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -11.192 -1.164 3.789 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.613 0.404 4.748 1.00 0.00 C ATOM 325 CH2 TRP A 21 -10.288 -0.110 3.632 1.00 0.00 C ATOM 0 H TRP A 21 -10.643 -4.144 8.390 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.664 -2.120 8.290 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.511 -2.226 9.456 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.677 -0.740 9.047 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.602 -3.588 7.519 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.836 -3.277 4.964 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.315 0.269 6.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.714 -1.564 2.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.914 1.218 4.625 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -10.110 0.308 2.652 1.00 0.00 H new ATOM 336 N THR A 22 -9.204 -3.107 11.320 1.00 0.00 N ATOM 337 CA THR A 22 -8.679 -2.927 12.702 1.00 0.00 C ATOM 338 C THR A 22 -7.149 -2.921 12.673 1.00 0.00 C ATOM 339 O THR A 22 -6.505 -2.132 13.335 1.00 0.00 O ATOM 340 CB THR A 22 -9.200 -4.133 13.485 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.076 -5.302 12.685 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.668 -3.912 13.848 1.00 0.00 C ATOM 0 H THR A 22 -9.819 -3.910 11.188 1.00 0.00 H new ATOM 0 HA THR A 22 -8.997 -1.987 13.153 1.00 0.00 H new ATOM 0 HB THR A 22 -8.618 -4.254 14.399 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.189 -5.697 12.818 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.038 -4.772 14.406 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.760 -3.015 14.460 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.254 -3.791 12.937 1.00 0.00 H new ATOM 350 N TRP A 23 -6.564 -3.799 11.903 1.00 0.00 N ATOM 351 CA TRP A 23 -5.082 -3.854 11.816 1.00 0.00 C ATOM 352 C TRP A 23 -4.583 -3.018 10.634 1.00 0.00 C ATOM 353 O TRP A 23 -3.403 -2.822 10.471 1.00 0.00 O ATOM 354 CB TRP A 23 -4.752 -5.336 11.606 1.00 0.00 C ATOM 355 CG TRP A 23 -5.013 -6.116 12.865 1.00 0.00 C ATOM 356 CD1 TRP A 23 -5.723 -5.676 13.935 1.00 0.00 C ATOM 357 CD2 TRP A 23 -4.580 -7.468 13.196 1.00 0.00 C ATOM 358 NE1 TRP A 23 -5.748 -6.671 14.895 1.00 0.00 N ATOM 359 CE2 TRP A 23 -5.057 -7.794 14.486 1.00 0.00 C ATOM 360 CE3 TRP A 23 -3.823 -8.433 12.505 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -4.795 -9.033 15.071 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -3.557 -9.681 13.091 1.00 0.00 C ATOM 363 CH2 TRP A 23 -4.042 -9.981 14.372 1.00 0.00 C ATOM 0 H TRP A 23 -7.055 -4.484 11.328 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.603 -3.451 12.708 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.354 -5.737 10.791 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.708 -5.444 11.314 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.192 -4.707 14.022 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.219 -6.586 15.795 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.444 -8.212 11.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.172 -9.258 16.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.975 -10.414 12.552 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.834 -10.943 14.818 1.00 0.00 H new ATOM 374 N VAL A 24 -5.464 -2.519 9.809 1.00 0.00 N ATOM 375 CA VAL A 24 -5.004 -1.692 8.656 1.00 0.00 C ATOM 376 C VAL A 24 -4.776 -0.250 9.117 1.00 0.00 C ATOM 377 O VAL A 24 -5.539 0.289 9.895 1.00 0.00 O ATOM 378 CB VAL A 24 -6.134 -1.764 7.629 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.699 -1.052 6.347 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.443 -3.232 7.313 1.00 0.00 C ATOM 0 H VAL A 24 -6.473 -2.646 9.882 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.064 -2.048 8.235 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.025 -1.282 8.032 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.503 -1.102 5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.474 -0.009 6.569 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.810 -1.538 5.945 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.249 -3.285 6.581 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.552 -3.712 6.908 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.748 -3.744 8.226 1.00 0.00 H new ATOM 390 N ARG A 25 -3.725 0.378 8.662 1.00 0.00 N ATOM 391 CA ARG A 25 -3.454 1.779 9.098 1.00 0.00 C ATOM 392 C ARG A 25 -3.428 2.734 7.900 1.00 0.00 C ATOM 393 O ARG A 25 -3.992 3.809 7.946 1.00 0.00 O ATOM 394 CB ARG A 25 -2.081 1.725 9.771 1.00 0.00 C ATOM 395 CG ARG A 25 -1.965 2.857 10.794 1.00 0.00 C ATOM 396 CD ARG A 25 -1.195 4.027 10.175 1.00 0.00 C ATOM 397 NE ARG A 25 -0.422 4.628 11.302 1.00 0.00 N ATOM 398 CZ ARG A 25 0.508 3.937 11.913 1.00 0.00 C ATOM 399 NH1 ARG A 25 1.035 2.885 11.344 1.00 0.00 N ATOM 400 NH2 ARG A 25 0.913 4.304 13.099 1.00 0.00 N ATOM 0 H ARG A 25 -3.046 -0.016 8.011 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.229 2.150 9.769 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.944 0.762 10.262 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.294 1.816 9.022 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.957 3.184 11.104 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.452 2.503 11.688 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.531 3.685 9.381 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.875 4.755 9.732 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.620 5.584 11.598 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.723 2.596 10.417 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.759 2.353 11.827 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.505 5.125 13.546 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.637 3.769 13.579 1.00 0.00 H new ATOM 414 N SER A 26 -2.778 2.362 6.829 1.00 0.00 N ATOM 415 CA SER A 26 -2.730 3.272 5.647 1.00 0.00 C ATOM 416 C SER A 26 -2.194 2.532 4.420 1.00 0.00 C ATOM 417 O SER A 26 -2.209 1.318 4.361 1.00 0.00 O ATOM 418 CB SER A 26 -1.774 4.394 6.049 1.00 0.00 C ATOM 419 OG SER A 26 -0.488 3.847 6.307 1.00 0.00 O ATOM 0 H SER A 26 -2.283 1.477 6.721 1.00 0.00 H new ATOM 0 HA SER A 26 -3.718 3.648 5.382 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.713 5.137 5.254 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.148 4.906 6.936 1.00 0.00 H new ATOM 0 HG SER A 26 0.128 4.565 6.563 1.00 0.00 H new ATOM 425 N TYR A 27 -1.724 3.253 3.439 1.00 0.00 N ATOM 426 CA TYR A 27 -1.193 2.582 2.220 1.00 0.00 C ATOM 427 C TYR A 27 -0.039 3.391 1.607 1.00 0.00 C ATOM 428 O TYR A 27 0.435 4.353 2.179 1.00 0.00 O ATOM 429 CB TYR A 27 -2.397 2.500 1.263 1.00 0.00 C ATOM 430 CG TYR A 27 -2.606 3.819 0.548 1.00 0.00 C ATOM 431 CD1 TYR A 27 -3.244 4.879 1.200 1.00 0.00 C ATOM 432 CD2 TYR A 27 -2.154 3.976 -0.768 1.00 0.00 C ATOM 433 CE1 TYR A 27 -3.430 6.097 0.537 1.00 0.00 C ATOM 434 CE2 TYR A 27 -2.340 5.193 -1.431 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.979 6.254 -0.779 1.00 0.00 C ATOM 436 OH TYR A 27 -3.164 7.454 -1.433 1.00 0.00 O ATOM 0 H TYR A 27 -1.685 4.272 3.429 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.780 1.597 2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.234 1.707 0.533 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.295 2.238 1.823 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.593 4.758 2.215 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.662 3.157 -1.271 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.922 6.916 1.041 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.991 5.314 -2.446 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.792 7.394 -2.338 1.00 0.00 H new ATOM 446 N GLU A 28 0.401 3.007 0.438 1.00 0.00 N ATOM 447 CA GLU A 28 1.510 3.744 -0.233 1.00 0.00 C ATOM 448 C GLU A 28 1.770 3.142 -1.616 1.00 0.00 C ATOM 449 O GLU A 28 1.488 1.986 -1.861 1.00 0.00 O ATOM 450 CB GLU A 28 2.730 3.563 0.672 1.00 0.00 C ATOM 451 CG GLU A 28 3.079 2.077 0.773 1.00 0.00 C ATOM 452 CD GLU A 28 4.129 1.875 1.866 1.00 0.00 C ATOM 453 OE1 GLU A 28 3.930 2.388 2.954 1.00 0.00 O ATOM 454 OE2 GLU A 28 5.116 1.210 1.595 1.00 0.00 O ATOM 0 H GLU A 28 0.037 2.209 -0.083 1.00 0.00 H new ATOM 0 HA GLU A 28 1.276 4.799 -0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.578 4.119 0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.523 3.966 1.663 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.185 1.497 1.001 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.459 1.716 -0.183 1.00 0.00 H new ATOM 461 N PHE A 29 2.300 3.915 -2.524 1.00 0.00 N ATOM 462 CA PHE A 29 2.568 3.378 -3.890 1.00 0.00 C ATOM 463 C PHE A 29 4.053 3.039 -4.050 1.00 0.00 C ATOM 464 O PHE A 29 4.912 3.682 -3.480 1.00 0.00 O ATOM 465 CB PHE A 29 2.169 4.508 -4.839 1.00 0.00 C ATOM 466 CG PHE A 29 1.239 3.969 -5.900 1.00 0.00 C ATOM 467 CD1 PHE A 29 1.765 3.381 -7.056 1.00 0.00 C ATOM 468 CD2 PHE A 29 -0.147 4.060 -5.729 1.00 0.00 C ATOM 469 CE1 PHE A 29 0.904 2.883 -8.041 1.00 0.00 C ATOM 470 CE2 PHE A 29 -1.008 3.562 -6.713 1.00 0.00 C ATOM 471 CZ PHE A 29 -0.482 2.974 -7.870 1.00 0.00 C ATOM 0 H PHE A 29 2.558 4.891 -2.381 1.00 0.00 H new ATOM 0 HA PHE A 29 2.015 2.460 -4.089 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.680 5.308 -4.284 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.057 4.938 -5.303 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.835 3.312 -7.188 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.552 4.515 -4.837 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.309 2.429 -8.933 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.078 3.631 -6.580 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.146 2.591 -8.631 1.00 0.00 H new ATOM 481 N THR A 30 4.361 2.034 -4.826 1.00 0.00 N ATOM 482 CA THR A 30 5.790 1.656 -5.025 1.00 0.00 C ATOM 483 C THR A 30 6.551 2.805 -5.694 1.00 0.00 C ATOM 484 O THR A 30 5.962 3.716 -6.240 1.00 0.00 O ATOM 485 CB THR A 30 5.757 0.428 -5.940 1.00 0.00 C ATOM 486 OG1 THR A 30 4.644 0.518 -6.818 1.00 0.00 O ATOM 487 CG2 THR A 30 5.640 -0.840 -5.092 1.00 0.00 C ATOM 0 H THR A 30 3.686 1.459 -5.330 1.00 0.00 H new ATOM 0 HA THR A 30 6.295 1.445 -4.083 1.00 0.00 H new ATOM 0 HB THR A 30 6.676 0.388 -6.525 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.798 1.235 -7.468 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.617 -1.713 -5.744 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.497 -0.910 -4.422 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.723 -0.801 -4.504 1.00 0.00 H new ATOM 495 N SER A 31 7.855 2.770 -5.651 1.00 0.00 N ATOM 496 CA SER A 31 8.651 3.862 -6.281 1.00 0.00 C ATOM 497 C SER A 31 8.663 3.700 -7.804 1.00 0.00 C ATOM 498 O SER A 31 8.256 2.685 -8.334 1.00 0.00 O ATOM 499 CB SER A 31 10.059 3.701 -5.709 1.00 0.00 C ATOM 500 OG SER A 31 10.579 4.981 -5.373 1.00 0.00 O ATOM 0 H SER A 31 8.403 2.033 -5.207 1.00 0.00 H new ATOM 0 HA SER A 31 8.237 4.849 -6.074 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.034 3.063 -4.826 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.706 3.213 -6.437 1.00 0.00 H new ATOM 0 HG SER A 31 11.481 4.881 -5.004 1.00 0.00 H new ATOM 506 N ASN A 32 9.128 4.694 -8.511 1.00 0.00 N ATOM 507 CA ASN A 32 9.168 4.600 -9.999 1.00 0.00 C ATOM 508 C ASN A 32 10.369 3.761 -10.441 1.00 0.00 C ATOM 509 O ASN A 32 10.373 3.175 -11.506 1.00 0.00 O ATOM 510 CB ASN A 32 9.313 6.045 -10.482 1.00 0.00 C ATOM 511 CG ASN A 32 9.029 6.112 -11.985 1.00 0.00 C ATOM 512 OD1 ASN A 32 8.300 5.298 -12.515 1.00 0.00 O ATOM 513 ND2 ASN A 32 9.579 7.057 -12.701 1.00 0.00 N ATOM 0 H ASN A 32 9.482 5.568 -8.122 1.00 0.00 H new ATOM 0 HA ASN A 32 8.279 4.121 -10.409 1.00 0.00 H new ATOM 0 HB2 ASN A 32 8.622 6.691 -9.941 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.319 6.410 -10.275 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.396 7.110 -13.703 1.00 0.00 H new ATOM 0 HD22 ASN A 32 10.192 7.742 -12.258 1.00 0.00 H new ATOM 520 N SER A 33 11.389 3.697 -9.630 1.00 0.00 N ATOM 521 CA SER A 33 12.589 2.894 -10.001 1.00 0.00 C ATOM 522 C SER A 33 12.250 1.401 -9.986 1.00 0.00 C ATOM 523 O SER A 33 12.882 0.604 -10.651 1.00 0.00 O ATOM 524 CB SER A 33 13.627 3.216 -8.926 1.00 0.00 C ATOM 525 OG SER A 33 14.927 3.159 -9.498 1.00 0.00 O ATOM 0 H SER A 33 11.444 4.166 -8.726 1.00 0.00 H new ATOM 0 HA SER A 33 12.950 3.129 -11.002 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.443 4.207 -8.511 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.548 2.506 -8.103 1.00 0.00 H new ATOM 0 HG SER A 33 15.596 3.367 -8.812 1.00 0.00 H new ATOM 531 N CYS A 34 11.257 1.018 -9.232 1.00 0.00 N ATOM 532 CA CYS A 34 10.876 -0.424 -9.172 1.00 0.00 C ATOM 533 C CYS A 34 10.537 -0.943 -10.572 1.00 0.00 C ATOM 534 O CYS A 34 10.272 -0.181 -11.481 1.00 0.00 O ATOM 535 CB CYS A 34 9.645 -0.468 -8.270 1.00 0.00 C ATOM 536 SG CYS A 34 10.145 -0.161 -6.558 1.00 0.00 S ATOM 0 H CYS A 34 10.692 1.640 -8.654 1.00 0.00 H new ATOM 0 HA CYS A 34 11.684 -1.049 -8.792 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.920 0.281 -8.589 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.156 -1.439 -8.349 1.00 0.00 H new ATOM 541 N SER A 35 10.545 -2.235 -10.751 1.00 0.00 N ATOM 542 CA SER A 35 10.225 -2.804 -12.091 1.00 0.00 C ATOM 543 C SER A 35 8.720 -3.071 -12.226 1.00 0.00 C ATOM 544 O SER A 35 8.257 -3.535 -13.249 1.00 0.00 O ATOM 545 CB SER A 35 11.005 -4.116 -12.157 1.00 0.00 C ATOM 546 OG SER A 35 12.183 -3.924 -12.929 1.00 0.00 O ATOM 0 H SER A 35 10.759 -2.922 -10.028 1.00 0.00 H new ATOM 0 HA SER A 35 10.493 -2.121 -12.897 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.265 -4.449 -11.152 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.388 -4.897 -12.602 1.00 0.00 H new ATOM 0 HG SER A 35 12.687 -4.764 -12.972 1.00 0.00 H new ATOM 552 N GLN A 36 7.951 -2.786 -11.209 1.00 0.00 N ATOM 553 CA GLN A 36 6.483 -3.030 -11.295 1.00 0.00 C ATOM 554 C GLN A 36 5.727 -2.047 -10.399 1.00 0.00 C ATOM 555 O GLN A 36 5.927 -2.005 -9.201 1.00 0.00 O ATOM 556 CB GLN A 36 6.290 -4.462 -10.799 1.00 0.00 C ATOM 557 CG GLN A 36 5.744 -5.326 -11.936 1.00 0.00 C ATOM 558 CD GLN A 36 4.604 -6.200 -11.410 1.00 0.00 C ATOM 559 OE1 GLN A 36 3.492 -5.739 -11.253 1.00 0.00 O ATOM 560 NE2 GLN A 36 4.838 -7.452 -11.127 1.00 0.00 N ATOM 0 H GLN A 36 8.276 -2.396 -10.324 1.00 0.00 H new ATOM 0 HA GLN A 36 6.102 -2.893 -12.307 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.238 -4.866 -10.444 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.601 -4.476 -9.954 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.386 -4.693 -12.748 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.537 -5.952 -12.345 1.00 0.00 H new ATOM 0 HE21 GLN A 36 5.773 -7.839 -11.259 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.086 -8.044 -10.774 1.00 0.00 H new ATOM 569 N ARG A 37 4.858 -1.259 -10.968 1.00 0.00 N ATOM 570 CA ARG A 37 4.089 -0.280 -10.150 1.00 0.00 C ATOM 571 C ARG A 37 2.930 -0.983 -9.439 1.00 0.00 C ATOM 572 O ARG A 37 2.062 -1.559 -10.066 1.00 0.00 O ATOM 573 CB ARG A 37 3.563 0.745 -11.155 1.00 0.00 C ATOM 574 CG ARG A 37 4.738 1.385 -11.897 1.00 0.00 C ATOM 575 CD ARG A 37 4.273 2.668 -12.589 1.00 0.00 C ATOM 576 NE ARG A 37 4.915 3.772 -11.825 1.00 0.00 N ATOM 577 CZ ARG A 37 4.192 4.762 -11.377 1.00 0.00 C ATOM 578 NH1 ARG A 37 3.149 5.163 -12.049 1.00 0.00 N ATOM 579 NH2 ARG A 37 4.514 5.349 -10.256 1.00 0.00 N ATOM 0 H ARG A 37 4.647 -1.251 -11.966 1.00 0.00 H new ATOM 0 HA ARG A 37 4.699 0.185 -9.376 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.891 0.262 -11.865 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.984 1.511 -10.639 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.544 1.609 -11.198 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.139 0.688 -12.633 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.576 2.684 -13.636 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.187 2.755 -12.571 1.00 0.00 H new ATOM 0 HE ARG A 37 5.920 3.755 -11.651 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.899 4.703 -12.924 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.584 5.937 -11.699 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.330 5.034 -9.731 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.950 6.123 -9.905 1.00 0.00 H new ATOM 593 N ALA A 38 2.905 -0.941 -8.134 1.00 0.00 N ATOM 594 CA ALA A 38 1.801 -1.605 -7.390 1.00 0.00 C ATOM 595 C ALA A 38 1.461 -0.813 -6.124 1.00 0.00 C ATOM 596 O ALA A 38 2.306 -0.166 -5.540 1.00 0.00 O ATOM 597 CB ALA A 38 2.341 -2.989 -7.026 1.00 0.00 C ATOM 0 H ALA A 38 3.602 -0.475 -7.553 1.00 0.00 H new ATOM 0 HA ALA A 38 0.887 -1.666 -7.981 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.582 -3.542 -6.473 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.594 -3.532 -7.937 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.233 -2.881 -6.408 1.00 0.00 H new ATOM 603 N VAL A 39 0.230 -0.865 -5.696 1.00 0.00 N ATOM 604 CA VAL A 39 -0.166 -0.120 -4.467 1.00 0.00 C ATOM 605 C VAL A 39 0.150 -0.963 -3.231 1.00 0.00 C ATOM 606 O VAL A 39 0.188 -2.172 -3.294 1.00 0.00 O ATOM 607 CB VAL A 39 -1.676 0.089 -4.606 1.00 0.00 C ATOM 608 CG1 VAL A 39 -2.192 0.932 -3.438 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.968 0.812 -5.922 1.00 0.00 C ATOM 0 H VAL A 39 -0.520 -1.392 -6.144 1.00 0.00 H new ATOM 0 HA VAL A 39 0.365 0.825 -4.356 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.176 -0.879 -4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.267 1.078 -3.542 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.984 0.419 -2.499 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.693 1.901 -3.440 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.043 0.962 -6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.464 1.779 -5.926 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.605 0.211 -6.756 1.00 0.00 H new ATOM 619 N ILE A 40 0.387 -0.343 -2.108 1.00 0.00 N ATOM 620 CA ILE A 40 0.705 -1.130 -0.887 1.00 0.00 C ATOM 621 C ILE A 40 -0.154 -0.658 0.294 1.00 0.00 C ATOM 622 O ILE A 40 -0.385 0.520 0.480 1.00 0.00 O ATOM 623 CB ILE A 40 2.187 -0.861 -0.625 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.023 -1.489 -1.742 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.595 -1.471 0.713 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.340 -0.724 -1.886 1.00 0.00 C ATOM 0 H ILE A 40 0.374 0.669 -1.985 1.00 0.00 H new ATOM 0 HA ILE A 40 0.499 -2.193 -1.013 1.00 0.00 H new ATOM 0 HB ILE A 40 2.357 0.215 -0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.222 -2.537 -1.517 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.471 -1.464 -2.682 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.652 -1.276 0.894 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.002 -1.026 1.512 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.423 -2.547 0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.936 -1.171 -2.682 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.131 0.317 -2.131 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.893 -0.772 -0.948 1.00 0.00 H new ATOM 638 N PHE A 41 -0.614 -1.578 1.097 1.00 0.00 N ATOM 639 CA PHE A 41 -1.443 -1.209 2.277 1.00 0.00 C ATOM 640 C PHE A 41 -0.706 -1.629 3.549 1.00 0.00 C ATOM 641 O PHE A 41 -0.298 -2.766 3.685 1.00 0.00 O ATOM 642 CB PHE A 41 -2.739 -2.006 2.117 1.00 0.00 C ATOM 643 CG PHE A 41 -3.443 -1.569 0.856 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.926 -0.261 0.744 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.613 -2.470 -0.201 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.580 0.148 -0.424 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.267 -2.063 -1.370 1.00 0.00 C ATOM 648 CZ PHE A 41 -4.751 -0.753 -1.481 1.00 0.00 C ATOM 0 H PHE A 41 -0.449 -2.578 0.984 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.640 -0.139 2.344 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.520 -3.073 2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.385 -1.848 2.981 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.794 0.434 1.560 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.240 -3.480 -0.115 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.952 1.158 -0.509 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.398 -2.758 -2.186 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.256 -0.438 -2.382 1.00 0.00 H new ATOM 658 N THR A 42 -0.515 -0.733 4.475 1.00 0.00 N ATOM 659 CA THR A 42 0.220 -1.114 5.715 1.00 0.00 C ATOM 660 C THR A 42 -0.745 -1.317 6.880 1.00 0.00 C ATOM 661 O THR A 42 -1.839 -0.788 6.901 1.00 0.00 O ATOM 662 CB THR A 42 1.177 0.044 5.993 1.00 0.00 C ATOM 663 OG1 THR A 42 1.928 -0.238 7.166 1.00 0.00 O ATOM 664 CG2 THR A 42 0.381 1.328 6.195 1.00 0.00 C ATOM 0 H THR A 42 -0.831 0.236 4.430 1.00 0.00 H new ATOM 0 HA THR A 42 0.754 -2.056 5.593 1.00 0.00 H new ATOM 0 HB THR A 42 1.853 0.168 5.147 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.071 -1.205 7.239 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.065 2.153 6.393 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.196 1.543 5.296 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.296 1.207 7.041 1.00 0.00 H new ATOM 672 N THR A 43 -0.341 -2.094 7.847 1.00 0.00 N ATOM 673 CA THR A 43 -1.226 -2.361 9.016 1.00 0.00 C ATOM 674 C THR A 43 -0.760 -1.580 10.250 1.00 0.00 C ATOM 675 O THR A 43 0.064 -0.692 10.166 1.00 0.00 O ATOM 676 CB THR A 43 -1.114 -3.867 9.257 1.00 0.00 C ATOM 677 OG1 THR A 43 0.247 -4.212 9.479 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.638 -4.622 8.034 1.00 0.00 C ATOM 0 H THR A 43 0.567 -2.557 7.878 1.00 0.00 H new ATOM 0 HA THR A 43 -2.253 -2.048 8.828 1.00 0.00 H new ATOM 0 HB THR A 43 -1.705 -4.138 10.131 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.319 -5.177 9.635 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.558 -5.695 8.207 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.682 -4.359 7.864 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.048 -4.350 7.159 1.00 0.00 H new ATOM 686 N LYS A 44 -1.296 -1.907 11.399 1.00 0.00 N ATOM 687 CA LYS A 44 -0.904 -1.190 12.645 1.00 0.00 C ATOM 688 C LYS A 44 0.432 -1.720 13.169 1.00 0.00 C ATOM 689 O LYS A 44 1.127 -1.055 13.911 1.00 0.00 O ATOM 690 CB LYS A 44 -2.025 -1.491 13.640 1.00 0.00 C ATOM 691 CG LYS A 44 -3.285 -0.727 13.232 1.00 0.00 C ATOM 692 CD LYS A 44 -3.297 0.636 13.927 1.00 0.00 C ATOM 693 CE LYS A 44 -4.735 1.148 14.029 1.00 0.00 C ATOM 694 NZ LYS A 44 -4.608 2.626 14.177 1.00 0.00 N ATOM 0 H LYS A 44 -1.991 -2.643 11.525 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.776 -0.120 12.481 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.227 -2.562 13.664 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.721 -1.202 14.646 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.311 -0.597 12.150 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.174 -1.296 13.506 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.859 0.552 14.922 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.686 1.346 13.369 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.311 0.888 13.141 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.251 0.709 14.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.555 3.050 14.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.061 2.843 15.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.119 3.017 13.347 1.00 0.00 H new ATOM 708 N ARG A 45 0.794 -2.916 12.793 1.00 0.00 N ATOM 709 CA ARG A 45 2.083 -3.493 13.275 1.00 0.00 C ATOM 710 C ARG A 45 3.261 -2.938 12.467 1.00 0.00 C ATOM 711 O ARG A 45 4.405 -3.071 12.855 1.00 0.00 O ATOM 712 CB ARG A 45 1.946 -4.998 13.050 1.00 0.00 C ATOM 713 CG ARG A 45 0.761 -5.529 13.857 1.00 0.00 C ATOM 714 CD ARG A 45 0.839 -7.056 13.927 1.00 0.00 C ATOM 715 NE ARG A 45 0.729 -7.382 15.375 1.00 0.00 N ATOM 716 CZ ARG A 45 1.438 -8.354 15.878 1.00 0.00 C ATOM 717 NH1 ARG A 45 2.698 -8.162 16.164 1.00 0.00 N ATOM 718 NH2 ARG A 45 0.889 -9.518 16.095 1.00 0.00 N ATOM 0 H ARG A 45 0.254 -3.519 12.173 1.00 0.00 H new ATOM 0 HA ARG A 45 2.276 -3.246 14.319 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.800 -5.206 11.990 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.862 -5.506 13.352 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.772 -5.107 14.862 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.176 -5.222 13.393 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.034 -7.519 13.356 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.777 -7.423 13.510 1.00 0.00 H new ATOM 0 HE ARG A 45 0.100 -6.846 15.973 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.127 -7.252 15.994 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.253 -8.922 16.557 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.095 -9.668 15.871 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.444 -10.278 16.488 1.00 0.00 H new ATOM 732 N GLY A 46 2.996 -2.322 11.348 1.00 0.00 N ATOM 733 CA GLY A 46 4.107 -1.767 10.524 1.00 0.00 C ATOM 734 C GLY A 46 4.337 -2.646 9.289 1.00 0.00 C ATOM 735 O GLY A 46 5.149 -2.332 8.440 1.00 0.00 O ATOM 0 H GLY A 46 2.060 -2.179 10.969 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.868 -0.749 10.216 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.020 -1.715 11.118 1.00 0.00 H new ATOM 739 N LYS A 47 3.634 -3.742 9.172 1.00 0.00 N ATOM 740 CA LYS A 47 3.824 -4.623 7.986 1.00 0.00 C ATOM 741 C LYS A 47 3.122 -4.015 6.771 1.00 0.00 C ATOM 742 O LYS A 47 2.017 -3.518 6.868 1.00 0.00 O ATOM 743 CB LYS A 47 3.179 -5.955 8.373 1.00 0.00 C ATOM 744 CG LYS A 47 4.251 -6.903 8.914 1.00 0.00 C ATOM 745 CD LYS A 47 3.859 -8.348 8.600 1.00 0.00 C ATOM 746 CE LYS A 47 4.186 -9.237 9.801 1.00 0.00 C ATOM 747 NZ LYS A 47 3.645 -10.577 9.444 1.00 0.00 N ATOM 0 H LYS A 47 2.939 -4.063 9.846 1.00 0.00 H new ATOM 0 HA LYS A 47 4.874 -4.746 7.721 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.408 -5.793 9.126 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.689 -6.399 7.507 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.217 -6.671 8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.360 -6.770 9.990 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.795 -8.406 8.370 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.395 -8.698 7.718 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.260 -9.280 9.980 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.726 -8.855 10.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.831 -11.244 10.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.620 -10.506 9.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.106 -10.918 8.577 1.00 0.00 H new ATOM 761 N LYS A 48 3.752 -4.042 5.630 1.00 0.00 N ATOM 762 CA LYS A 48 3.111 -3.455 4.421 1.00 0.00 C ATOM 763 C LYS A 48 2.746 -4.551 3.418 1.00 0.00 C ATOM 764 O LYS A 48 3.556 -5.388 3.073 1.00 0.00 O ATOM 765 CB LYS A 48 4.162 -2.517 3.826 1.00 0.00 C ATOM 766 CG LYS A 48 4.584 -1.484 4.873 1.00 0.00 C ATOM 767 CD LYS A 48 4.904 -0.159 4.180 1.00 0.00 C ATOM 768 CE LYS A 48 5.927 0.619 5.011 1.00 0.00 C ATOM 769 NZ LYS A 48 7.165 0.628 4.183 1.00 0.00 N ATOM 0 H LYS A 48 4.678 -4.443 5.483 1.00 0.00 H new ATOM 0 HA LYS A 48 2.186 -2.932 4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.029 -3.089 3.496 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.759 -2.014 2.947 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.786 -1.342 5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.456 -1.841 5.421 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.298 -0.345 3.181 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.994 0.430 4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.581 1.632 5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.100 0.140 5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.915 1.144 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.474 -0.350 4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.972 1.096 3.275 1.00 0.00 H new ATOM 783 N VAL A 49 1.531 -4.544 2.943 1.00 0.00 N ATOM 784 CA VAL A 49 1.110 -5.579 1.953 1.00 0.00 C ATOM 785 C VAL A 49 1.010 -4.952 0.558 1.00 0.00 C ATOM 786 O VAL A 49 0.391 -3.922 0.374 1.00 0.00 O ATOM 787 CB VAL A 49 -0.264 -6.056 2.431 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.730 -7.224 1.559 1.00 0.00 C ATOM 789 CG2 VAL A 49 -0.167 -6.517 3.889 1.00 0.00 C ATOM 0 H VAL A 49 0.811 -3.867 3.196 1.00 0.00 H new ATOM 0 HA VAL A 49 1.820 -6.404 1.885 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.979 -5.236 2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.708 -7.564 1.899 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.799 -6.898 0.521 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.015 -8.043 1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.145 -6.857 4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.548 -7.336 3.965 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.166 -5.687 4.512 1.00 0.00 H new ATOM 799 N CYS A 50 1.620 -5.558 -0.424 1.00 0.00 N ATOM 800 CA CYS A 50 1.566 -4.988 -1.801 1.00 0.00 C ATOM 801 C CYS A 50 0.251 -5.364 -2.491 1.00 0.00 C ATOM 802 O CYS A 50 -0.422 -6.299 -2.105 1.00 0.00 O ATOM 803 CB CYS A 50 2.749 -5.620 -2.533 1.00 0.00 C ATOM 804 SG CYS A 50 4.299 -5.002 -1.833 1.00 0.00 S ATOM 0 H CYS A 50 2.153 -6.423 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 50 1.616 -3.899 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.706 -6.706 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.699 -5.385 -3.596 1.00 0.00 H new ATOM 809 N THR A 51 -0.112 -4.639 -3.514 1.00 0.00 N ATOM 810 CA THR A 51 -1.377 -4.936 -4.248 1.00 0.00 C ATOM 811 C THR A 51 -1.330 -4.304 -5.644 1.00 0.00 C ATOM 812 O THR A 51 -0.339 -3.716 -6.035 1.00 0.00 O ATOM 813 CB THR A 51 -2.487 -4.297 -3.410 1.00 0.00 C ATOM 814 OG1 THR A 51 -2.032 -3.056 -2.891 1.00 0.00 O ATOM 815 CG2 THR A 51 -2.862 -5.227 -2.256 1.00 0.00 C ATOM 0 H THR A 51 0.418 -3.846 -3.876 1.00 0.00 H new ATOM 0 HA THR A 51 -1.536 -6.006 -4.382 1.00 0.00 H new ATOM 0 HB THR A 51 -3.363 -4.131 -4.037 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.498 -2.862 -2.051 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.652 -4.769 -1.662 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.213 -6.179 -2.655 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.988 -5.398 -1.627 1.00 0.00 H new ATOM 823 N HIS A 52 -2.391 -4.414 -6.398 1.00 0.00 N ATOM 824 CA HIS A 52 -2.399 -3.819 -7.763 1.00 0.00 C ATOM 825 C HIS A 52 -3.421 -2.675 -7.841 1.00 0.00 C ATOM 826 O HIS A 52 -4.501 -2.778 -7.299 1.00 0.00 O ATOM 827 CB HIS A 52 -2.809 -4.963 -8.691 1.00 0.00 C ATOM 828 CG HIS A 52 -1.734 -5.184 -9.719 1.00 0.00 C ATOM 829 ND1 HIS A 52 -0.365 -5.205 -9.625 1.00 0.00 N flip ATOM 830 CD2 HIS A 52 -2.025 -5.425 -11.053 1.00 0.00 C flip ATOM 831 CE1 HIS A 52 0.188 -5.453 -10.878 1.00 0.00 C flip ATOM 832 NE2 HIS A 52 -0.856 -5.578 -11.702 1.00 0.00 N flip ATOM 0 H HIS A 52 -3.251 -4.890 -6.127 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.430 -3.398 -8.033 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.968 -5.874 -8.114 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.753 -4.727 -9.182 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.167 -5.061 -8.767 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.010 -5.480 -11.491 1.00 0.00 H new ATOM 0 HE1 HIS A 52 1.236 -5.528 -11.130 1.00 0.00 H new ATOM 840 N PRO A 53 -3.051 -1.616 -8.518 1.00 0.00 N ATOM 841 CA PRO A 53 -3.967 -0.456 -8.656 1.00 0.00 C ATOM 842 C PRO A 53 -5.130 -0.795 -9.596 1.00 0.00 C ATOM 843 O PRO A 53 -6.147 -0.130 -9.604 1.00 0.00 O ATOM 844 CB PRO A 53 -3.079 0.632 -9.257 1.00 0.00 C ATOM 845 CG PRO A 53 -1.986 -0.107 -9.960 1.00 0.00 C ATOM 846 CD PRO A 53 -1.773 -1.394 -9.209 1.00 0.00 C ATOM 0 HA PRO A 53 -4.422 -0.156 -7.712 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.639 1.261 -9.949 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.679 1.287 -8.483 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.259 -0.306 -10.996 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.071 0.485 -9.979 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.536 -2.216 -9.884 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.946 -1.313 -8.503 1.00 0.00 H new ATOM 854 N ARG A 54 -4.988 -1.824 -10.389 1.00 0.00 N ATOM 855 CA ARG A 54 -6.087 -2.199 -11.327 1.00 0.00 C ATOM 856 C ARG A 54 -7.264 -2.801 -10.552 1.00 0.00 C ATOM 857 O ARG A 54 -8.407 -2.673 -10.945 1.00 0.00 O ATOM 858 CB ARG A 54 -5.471 -3.242 -12.260 1.00 0.00 C ATOM 859 CG ARG A 54 -5.623 -2.782 -13.711 1.00 0.00 C ATOM 860 CD ARG A 54 -5.863 -3.996 -14.611 1.00 0.00 C ATOM 861 NE ARG A 54 -7.319 -4.283 -14.488 1.00 0.00 N ATOM 862 CZ ARG A 54 -7.992 -4.697 -15.527 1.00 0.00 C ATOM 863 NH1 ARG A 54 -8.152 -3.910 -16.556 1.00 0.00 N ATOM 864 NH2 ARG A 54 -8.506 -5.897 -15.537 1.00 0.00 N ATOM 0 H ARG A 54 -4.161 -2.420 -10.428 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.474 -1.339 -11.874 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.417 -3.382 -12.020 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.961 -4.206 -12.120 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.455 -2.083 -13.796 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.726 -2.251 -14.031 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.588 -3.782 -15.644 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.264 -4.849 -14.292 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.790 -4.156 -13.592 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.751 -2.972 -16.548 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.678 -4.233 -17.368 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.382 -6.512 -14.733 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.032 -6.220 -16.349 1.00 0.00 H new ATOM 878 N LYS A 55 -6.995 -3.456 -9.456 1.00 0.00 N ATOM 879 CA LYS A 55 -8.100 -4.064 -8.660 1.00 0.00 C ATOM 880 C LYS A 55 -9.035 -2.972 -8.134 1.00 0.00 C ATOM 881 O LYS A 55 -8.623 -2.082 -7.417 1.00 0.00 O ATOM 882 CB LYS A 55 -7.405 -4.778 -7.500 1.00 0.00 C ATOM 883 CG LYS A 55 -7.322 -6.277 -7.796 1.00 0.00 C ATOM 884 CD LYS A 55 -5.874 -6.656 -8.106 1.00 0.00 C ATOM 885 CE LYS A 55 -5.607 -6.467 -9.601 1.00 0.00 C ATOM 886 NZ LYS A 55 -6.228 -7.651 -10.254 1.00 0.00 N ATOM 0 H LYS A 55 -6.059 -3.597 -9.077 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.710 -4.746 -9.253 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.405 -4.370 -7.355 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.955 -4.610 -6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.683 -6.848 -6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -7.964 -6.528 -8.641 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.192 -6.037 -7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.689 -7.691 -7.820 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.046 -5.539 -9.966 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.538 -6.417 -9.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.483 -8.267 -10.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.788 -8.179 -9.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.848 -7.336 -11.027 1.00 0.00 H new ATOM 900 N LYS A 56 -10.289 -3.030 -8.489 1.00 0.00 N ATOM 901 CA LYS A 56 -11.247 -1.992 -8.014 1.00 0.00 C ATOM 902 C LYS A 56 -11.273 -1.938 -6.484 1.00 0.00 C ATOM 903 O LYS A 56 -11.497 -0.897 -5.899 1.00 0.00 O ATOM 904 CB LYS A 56 -12.608 -2.427 -8.558 1.00 0.00 C ATOM 905 CG LYS A 56 -13.596 -1.264 -8.447 1.00 0.00 C ATOM 906 CD LYS A 56 -14.709 -1.629 -7.461 1.00 0.00 C ATOM 907 CE LYS A 56 -15.709 -2.564 -8.143 1.00 0.00 C ATOM 908 NZ LYS A 56 -16.863 -1.695 -8.504 1.00 0.00 N ATOM 0 H LYS A 56 -10.692 -3.751 -9.087 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.968 -0.995 -8.356 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.513 -2.740 -9.598 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.977 -3.287 -7.999 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.079 -0.365 -8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -14.022 -1.040 -9.425 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -14.285 -2.112 -6.581 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -15.215 -0.727 -7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -15.274 -3.030 -9.027 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -16.015 -3.370 -7.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -17.593 -2.266 -8.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -17.261 -1.270 -7.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -16.543 -0.941 -9.145 1.00 0.00 H new ATOM 922 N TRP A 57 -11.048 -3.045 -5.826 1.00 0.00 N ATOM 923 CA TRP A 57 -11.066 -3.027 -4.335 1.00 0.00 C ATOM 924 C TRP A 57 -9.854 -2.241 -3.813 1.00 0.00 C ATOM 925 O TRP A 57 -9.938 -1.531 -2.829 1.00 0.00 O ATOM 926 CB TRP A 57 -11.047 -4.512 -3.906 1.00 0.00 C ATOM 927 CG TRP A 57 -9.645 -5.040 -3.818 1.00 0.00 C ATOM 928 CD1 TRP A 57 -9.036 -5.798 -4.758 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.677 -4.864 -2.743 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.753 -6.094 -4.330 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.486 -5.539 -3.094 1.00 0.00 C ATOM 932 CE3 TRP A 57 -8.717 -4.188 -1.510 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.373 -5.543 -2.253 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -7.599 -4.192 -0.661 1.00 0.00 C ATOM 935 CH2 TRP A 57 -6.429 -4.867 -1.033 1.00 0.00 C ATOM 0 H TRP A 57 -10.855 -3.952 -6.252 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.944 -2.530 -3.922 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.539 -4.619 -2.939 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.617 -5.106 -4.621 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.478 -6.120 -5.690 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.087 -6.653 -4.862 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -9.613 -3.663 -1.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.474 -6.066 -2.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -7.641 -3.672 0.284 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -5.571 -4.864 -0.377 1.00 0.00 H new ATOM 946 N VAL A 58 -8.733 -2.354 -4.474 1.00 0.00 N ATOM 947 CA VAL A 58 -7.527 -1.603 -4.024 1.00 0.00 C ATOM 948 C VAL A 58 -7.814 -0.106 -4.081 1.00 0.00 C ATOM 949 O VAL A 58 -7.504 0.631 -3.166 1.00 0.00 O ATOM 950 CB VAL A 58 -6.426 -1.986 -5.012 1.00 0.00 C ATOM 951 CG1 VAL A 58 -5.145 -1.220 -4.678 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.164 -3.488 -4.904 1.00 0.00 C ATOM 0 H VAL A 58 -8.601 -2.932 -5.304 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.239 -1.839 -2.999 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.739 -1.735 -6.026 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.362 -1.495 -5.384 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.334 -0.149 -4.745 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.825 -1.469 -3.666 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.379 -3.772 -5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.849 -3.730 -3.889 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.077 -4.035 -5.140 1.00 0.00 H new ATOM 962 N GLN A 59 -8.434 0.350 -5.137 1.00 0.00 N ATOM 963 CA GLN A 59 -8.766 1.795 -5.226 1.00 0.00 C ATOM 964 C GLN A 59 -9.657 2.155 -4.041 1.00 0.00 C ATOM 965 O GLN A 59 -9.671 3.275 -3.569 1.00 0.00 O ATOM 966 CB GLN A 59 -9.525 1.955 -6.544 1.00 0.00 C ATOM 967 CG GLN A 59 -8.546 1.851 -7.715 1.00 0.00 C ATOM 968 CD GLN A 59 -7.935 3.226 -7.991 1.00 0.00 C ATOM 969 OE1 GLN A 59 -8.483 4.237 -7.600 1.00 0.00 O ATOM 970 NE2 GLN A 59 -6.812 3.308 -8.652 1.00 0.00 N ATOM 0 H GLN A 59 -8.722 -0.215 -5.936 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.889 2.442 -5.200 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -10.293 1.186 -6.629 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -10.035 2.918 -6.567 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.760 1.132 -7.484 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.062 1.485 -8.603 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.351 2.460 -8.981 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.396 4.220 -8.839 1.00 0.00 H new ATOM 979 N LYS A 60 -10.390 1.194 -3.547 1.00 0.00 N ATOM 980 CA LYS A 60 -11.271 1.451 -2.383 1.00 0.00 C ATOM 981 C LYS A 60 -10.422 1.554 -1.118 1.00 0.00 C ATOM 982 O LYS A 60 -10.702 2.337 -0.232 1.00 0.00 O ATOM 983 CB LYS A 60 -12.203 0.242 -2.312 1.00 0.00 C ATOM 984 CG LYS A 60 -13.655 0.711 -2.411 1.00 0.00 C ATOM 985 CD LYS A 60 -14.277 0.745 -1.012 1.00 0.00 C ATOM 986 CE LYS A 60 -15.597 1.520 -1.058 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.427 0.926 0.027 1.00 0.00 N ATOM 0 H LYS A 60 -10.413 0.239 -3.905 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.831 2.381 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -11.978 -0.452 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -12.047 -0.297 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.698 1.701 -2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -14.222 0.040 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.451 -0.270 -0.655 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.591 1.217 -0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.436 2.585 -0.894 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -16.082 1.417 -2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.350 1.405 0.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.569 -0.087 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.943 1.045 0.940 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.377 0.772 -1.027 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.511 0.838 0.182 1.00 0.00 C ATOM 1003 C TYR A 61 -7.590 2.056 0.095 1.00 0.00 C ATOM 1004 O TYR A 61 -7.304 2.700 1.084 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.706 -0.459 0.175 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.432 -1.500 0.995 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.707 -1.931 0.610 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -7.829 -2.033 2.140 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.379 -2.897 1.370 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.501 -2.999 2.901 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.775 -3.430 2.516 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.439 -4.381 3.265 1.00 0.00 O ATOM 0 H TYR A 61 -9.089 0.096 -1.734 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.087 0.941 1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.573 -0.813 -0.847 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.711 -0.285 0.585 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.173 -1.519 -0.273 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.846 -1.700 2.437 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.362 -3.231 1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.036 -3.411 3.784 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.953 -3.939 3.973 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.137 2.388 -1.083 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.252 3.580 -1.221 1.00 0.00 C ATOM 1024 C ILE A 62 -7.057 4.836 -0.884 1.00 0.00 C ATOM 1025 O ILE A 62 -6.541 5.796 -0.350 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.810 3.593 -2.685 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -5.043 2.308 -2.998 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.899 4.798 -2.932 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.930 2.139 -4.515 1.00 0.00 C ATOM 0 H ILE A 62 -7.339 1.890 -1.950 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.391 3.549 -0.553 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.688 3.660 -3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -4.050 2.346 -2.550 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.556 1.450 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.584 4.808 -3.975 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.442 5.716 -2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.022 4.729 -2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.383 1.223 -4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.928 2.082 -4.950 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.398 2.992 -4.937 1.00 0.00 H new ATOM 1041 N SER A 63 -8.329 4.822 -1.182 1.00 0.00 N ATOM 1042 CA SER A 63 -9.183 6.000 -0.867 1.00 0.00 C ATOM 1043 C SER A 63 -9.590 5.953 0.606 1.00 0.00 C ATOM 1044 O SER A 63 -9.726 6.969 1.259 1.00 0.00 O ATOM 1045 CB SER A 63 -10.407 5.857 -1.771 1.00 0.00 C ATOM 1046 OG SER A 63 -11.079 4.642 -1.463 1.00 0.00 O ATOM 0 H SER A 63 -8.812 4.044 -1.631 1.00 0.00 H new ATOM 0 HA SER A 63 -8.672 6.948 -1.033 1.00 0.00 H new ATOM 0 HB2 SER A 63 -11.079 6.704 -1.630 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.103 5.863 -2.818 1.00 0.00 H new ATOM 0 HG SER A 63 -11.865 4.548 -2.040 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.774 4.773 1.136 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.159 4.650 2.570 1.00 0.00 C ATOM 1054 C LEU A 64 -8.919 4.822 3.450 1.00 0.00 C ATOM 1055 O LEU A 64 -8.986 5.354 4.540 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.730 3.237 2.710 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.249 3.281 2.529 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.807 1.856 2.525 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.876 4.070 3.681 1.00 0.00 C ATOM 0 H LEU A 64 -9.674 3.889 0.637 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.881 5.406 2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.283 2.577 1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.481 2.828 3.689 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.487 3.766 1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.889 1.889 2.396 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.361 1.293 1.705 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.569 1.369 3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -13.958 4.102 3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.636 3.585 4.627 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.481 5.086 3.684 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.782 4.385 2.976 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.533 4.531 3.776 1.00 0.00 C ATOM 1073 C LEU A 65 -5.873 5.885 3.491 1.00 0.00 C ATOM 1074 O LEU A 65 -4.714 6.093 3.793 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.615 3.390 3.315 1.00 0.00 C ATOM 1076 CG LEU A 65 -6.164 2.031 3.774 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -5.103 0.951 3.537 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.499 2.069 5.268 1.00 0.00 C ATOM 0 H LEU A 65 -7.665 3.933 2.069 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.732 4.487 4.847 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.527 3.404 2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.613 3.538 3.718 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.068 1.808 3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.489 -0.015 3.862 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.860 0.907 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.205 1.192 4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.887 1.099 5.579 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.598 2.299 5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.251 2.836 5.453 1.00 0.00 H new