USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 294 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 37 GLN : amide:sc= -0.245 X(o=-0.038,f=0.017) USER MOD Set 1.2: A 38 CYS SG : rot 11:sc= 0.207 USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 30 ASN : amide:sc= -1.92! C(o=-1.9!,f=-5.8!) USER MOD Set 3.1: A 25 TYR OH : rot -105:sc= -0.195 USER MOD Set 3.2: A 35 GLN : amide:sc= -0.0843! C(o=-0.28!,f=-5!) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= -0.02 (180deg=-0.21) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.212 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -35:sc= 0.0576 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.24 USER MOD Single : A 27 ASN : amide:sc= 0.108! C(o=0.11!,f=-11!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -3.63! C(o=-3.6!,f=-9.4!) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : +bothHN:sc= 1.76 K(o=1.8,f=-5.9!) USER MOD Single : A 47 MET CE :methyl 159:sc= -0.222 (180deg=-0.874) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -3.898 -0.678 -4.734 1.00 0.00 N ATOM 100 CA LYS A 8 -5.305 -0.328 -4.709 1.00 0.00 C ATOM 101 C LYS A 8 -5.393 1.189 -4.679 1.00 0.00 C ATOM 102 O LYS A 8 -4.858 1.827 -3.774 1.00 0.00 O ATOM 103 CB LYS A 8 -5.961 -0.941 -3.465 1.00 0.00 C ATOM 104 CG LYS A 8 -7.432 -1.286 -3.630 1.00 0.00 C ATOM 105 CD LYS A 8 -8.317 -0.055 -3.695 1.00 0.00 C ATOM 106 CE LYS A 8 -9.780 -0.444 -3.821 1.00 0.00 C ATOM 107 NZ LYS A 8 -10.056 -1.185 -5.082 1.00 0.00 N ATOM 0 HA LYS A 8 -5.827 -0.713 -5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.418 -1.846 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.856 -0.243 -2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.564 -1.872 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.750 -1.914 -2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.173 0.549 -2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.026 0.562 -4.545 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.065 -1.061 -2.969 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.398 0.453 -3.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.084 -1.253 -5.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.626 -0.680 -5.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.652 -2.141 -5.018 1.00 0.00 H new ATOM 121 N ALA A 9 -6.071 1.765 -5.655 1.00 0.00 N ATOM 122 CA ALA A 9 -5.969 3.195 -5.881 1.00 0.00 C ATOM 123 C ALA A 9 -6.727 3.996 -4.837 1.00 0.00 C ATOM 124 O ALA A 9 -7.948 3.899 -4.702 1.00 0.00 O ATOM 125 CB ALA A 9 -6.472 3.548 -7.271 1.00 0.00 C ATOM 0 H ALA A 9 -6.691 1.272 -6.297 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.915 3.459 -5.797 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.389 4.624 -7.426 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.873 3.027 -8.018 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.515 3.247 -7.368 1.00 0.00 H new ATOM 131 N CYS A 10 -5.964 4.789 -4.107 1.00 0.00 N ATOM 132 CA CYS A 10 -6.499 5.749 -3.166 1.00 0.00 C ATOM 133 C CYS A 10 -5.685 7.029 -3.305 1.00 0.00 C ATOM 134 O CYS A 10 -4.484 6.968 -3.577 1.00 0.00 O ATOM 135 CB CYS A 10 -6.404 5.183 -1.739 1.00 0.00 C ATOM 136 SG CYS A 10 -7.120 6.237 -0.435 1.00 0.00 S ATOM 0 H CYS A 10 -4.945 4.783 -4.153 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.550 5.957 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.903 4.214 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.354 5.006 -1.505 1.00 0.00 H new ATOM 141 N THR A 11 -6.304 8.179 -3.122 1.00 0.00 N ATOM 142 CA THR A 11 -5.602 9.442 -3.276 1.00 0.00 C ATOM 143 C THR A 11 -6.250 10.512 -2.406 1.00 0.00 C ATOM 144 O THR A 11 -6.809 11.493 -2.894 1.00 0.00 O ATOM 145 CB THR A 11 -5.577 9.888 -4.756 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.133 8.803 -5.583 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.645 11.071 -4.948 1.00 0.00 C ATOM 0 H THR A 11 -7.288 8.267 -2.867 1.00 0.00 H new ATOM 0 HA THR A 11 -4.571 9.301 -2.952 1.00 0.00 H new ATOM 0 HB THR A 11 -6.587 10.184 -5.039 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.120 9.090 -6.520 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.644 11.367 -5.997 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.986 11.906 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.635 10.791 -4.649 1.00 0.00 H new ATOM 155 N ARG A 12 -6.184 10.296 -1.104 1.00 0.00 N ATOM 156 CA ARG A 12 -6.746 11.231 -0.138 1.00 0.00 C ATOM 157 C ARG A 12 -5.617 12.023 0.512 1.00 0.00 C ATOM 158 O ARG A 12 -5.833 12.887 1.366 1.00 0.00 O ATOM 159 CB ARG A 12 -7.557 10.451 0.898 1.00 0.00 C ATOM 160 CG ARG A 12 -8.398 9.354 0.262 1.00 0.00 C ATOM 161 CD ARG A 12 -9.439 8.794 1.207 1.00 0.00 C ATOM 162 NE ARG A 12 -8.859 7.998 2.287 1.00 0.00 N ATOM 163 CZ ARG A 12 -9.232 8.106 3.560 1.00 0.00 C ATOM 164 NH1 ARG A 12 -10.096 9.051 3.916 1.00 0.00 N ATOM 165 NH2 ARG A 12 -8.736 7.280 4.471 1.00 0.00 N ATOM 0 H ARG A 12 -5.744 9.476 -0.687 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.413 11.938 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.880 10.010 1.629 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.208 11.138 1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.893 9.750 -0.625 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.744 8.548 -0.071 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.012 9.616 1.636 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.139 8.177 0.644 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.130 7.324 2.053 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.471 9.690 3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.385 9.137 4.891 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.067 6.560 4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.023 7.364 5.446 1.00 0.00 H new ATOM 179 N GLU A 13 -4.412 11.709 0.058 1.00 0.00 N ATOM 180 CA GLU A 13 -3.175 12.299 0.541 1.00 0.00 C ATOM 181 C GLU A 13 -2.036 11.609 -0.188 1.00 0.00 C ATOM 182 O GLU A 13 -2.202 10.465 -0.618 1.00 0.00 O ATOM 183 CB GLU A 13 -3.028 12.092 2.051 1.00 0.00 C ATOM 184 CG GLU A 13 -1.816 12.784 2.650 1.00 0.00 C ATOM 185 CD GLU A 13 -1.843 14.283 2.441 1.00 0.00 C ATOM 186 OE1 GLU A 13 -1.342 14.751 1.396 1.00 0.00 O ATOM 187 OE2 GLU A 13 -2.373 14.996 3.315 1.00 0.00 O ATOM 0 H GLU A 13 -4.266 11.017 -0.677 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.170 13.373 0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.926 12.459 2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.963 11.024 2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.770 12.570 3.718 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.910 12.374 2.204 1.00 0.00 H new ATOM 195 N TRP A 14 -0.905 12.271 -0.355 1.00 0.00 N ATOM 196 CA TRP A 14 0.229 11.611 -0.975 1.00 0.00 C ATOM 197 C TRP A 14 1.398 11.525 -0.010 1.00 0.00 C ATOM 198 O TRP A 14 2.203 12.449 0.112 1.00 0.00 O ATOM 199 CB TRP A 14 0.661 12.339 -2.253 1.00 0.00 C ATOM 200 CG TRP A 14 1.744 11.621 -3.003 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.088 11.841 -2.916 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.570 10.562 -3.947 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.762 10.979 -3.746 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.851 10.184 -4.391 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.454 9.895 -4.458 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.044 9.168 -5.323 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.649 8.888 -5.383 1.00 0.00 C ATOM 208 CH2 TRP A 14 1.935 8.532 -5.807 1.00 0.00 C ATOM 0 H TRP A 14 -0.748 13.240 -0.078 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.084 10.601 -1.240 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.204 12.461 -2.905 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.008 13.339 -1.994 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.554 12.585 -2.286 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.774 10.937 -3.863 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.542 10.162 -4.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.035 8.892 -5.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.206 8.366 -5.787 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.053 7.739 -6.531 1.00 0.00 H new ATOM 219 N TYR A 15 1.455 10.421 0.703 1.00 0.00 N ATOM 220 CA TYR A 15 2.638 10.015 1.405 1.00 0.00 C ATOM 221 C TYR A 15 2.969 8.647 0.882 1.00 0.00 C ATOM 222 O TYR A 15 2.337 7.668 1.275 1.00 0.00 O ATOM 223 CB TYR A 15 2.419 9.981 2.915 1.00 0.00 C ATOM 224 CG TYR A 15 2.258 11.349 3.541 1.00 0.00 C ATOM 225 CD1 TYR A 15 3.235 12.323 3.383 1.00 0.00 C ATOM 226 CD2 TYR A 15 1.139 11.659 4.304 1.00 0.00 C ATOM 227 CE1 TYR A 15 3.104 13.567 3.969 1.00 0.00 C ATOM 228 CE2 TYR A 15 0.999 12.903 4.888 1.00 0.00 C ATOM 229 CZ TYR A 15 1.985 13.850 4.720 1.00 0.00 C ATOM 230 OH TYR A 15 1.853 15.083 5.314 1.00 0.00 O ATOM 0 H TYR A 15 0.670 9.778 0.808 1.00 0.00 H new ATOM 0 HA TYR A 15 3.451 10.722 1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.531 9.387 3.130 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.263 9.475 3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.112 12.104 2.792 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.367 10.916 4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.874 14.313 3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.121 13.132 5.473 1.00 0.00 H new ATOM 0 HH TYR A 15 1.006 15.120 5.806 1.00 0.00 H new ATOM 240 N PRO A 16 3.938 8.536 -0.002 1.00 0.00 N ATOM 241 CA PRO A 16 4.191 7.278 -0.657 1.00 0.00 C ATOM 242 C PRO A 16 4.993 6.340 0.227 1.00 0.00 C ATOM 243 O PRO A 16 5.932 6.757 0.899 1.00 0.00 O ATOM 244 CB PRO A 16 4.967 7.700 -1.891 1.00 0.00 C ATOM 245 CG PRO A 16 5.718 8.917 -1.468 1.00 0.00 C ATOM 246 CD PRO A 16 4.856 9.603 -0.440 1.00 0.00 C ATOM 0 HA PRO A 16 3.285 6.719 -0.892 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.644 6.912 -2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.299 7.917 -2.724 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.688 8.650 -1.048 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.908 9.573 -2.318 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.449 9.989 0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.316 10.448 -0.867 1.00 0.00 H new ATOM 254 N VAL A 17 4.613 5.078 0.237 1.00 0.00 N ATOM 255 CA VAL A 17 5.282 4.091 1.064 1.00 0.00 C ATOM 256 C VAL A 17 5.469 2.803 0.289 1.00 0.00 C ATOM 257 O VAL A 17 4.981 2.660 -0.830 1.00 0.00 O ATOM 258 CB VAL A 17 4.506 3.777 2.367 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.354 5.023 3.226 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.145 3.165 2.070 1.00 0.00 C ATOM 0 H VAL A 17 3.842 4.710 -0.320 1.00 0.00 H new ATOM 0 HA VAL A 17 6.246 4.519 1.340 1.00 0.00 H new ATOM 0 HB VAL A 17 5.089 3.044 2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.806 4.774 4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.340 5.405 3.491 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.807 5.784 2.669 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.627 2.957 3.006 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.554 3.862 1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.277 2.236 1.515 1.00 0.00 H new ATOM 270 N CYS A 18 6.176 1.867 0.884 1.00 0.00 N ATOM 271 CA CYS A 18 6.419 0.599 0.240 1.00 0.00 C ATOM 272 C CYS A 18 5.917 -0.543 1.102 1.00 0.00 C ATOM 273 O CYS A 18 6.170 -0.582 2.306 1.00 0.00 O ATOM 274 CB CYS A 18 7.907 0.431 -0.036 1.00 0.00 C ATOM 275 SG CYS A 18 8.336 -1.109 -0.913 1.00 0.00 S ATOM 0 H CYS A 18 6.591 1.962 1.811 1.00 0.00 H new ATOM 0 HA CYS A 18 5.877 0.582 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.254 1.280 -0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.446 0.459 0.911 1.00 0.00 H new ATOM 280 N GLY A 19 5.189 -1.453 0.482 1.00 0.00 N ATOM 281 CA GLY A 19 4.766 -2.649 1.166 1.00 0.00 C ATOM 282 C GLY A 19 5.871 -3.674 1.159 1.00 0.00 C ATOM 283 O GLY A 19 6.624 -3.748 0.190 1.00 0.00 O ATOM 0 H GLY A 19 4.882 -1.383 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.489 -2.410 2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.878 -3.058 0.683 1.00 0.00 H new ATOM 287 N SER A 20 5.956 -4.464 2.226 1.00 0.00 N ATOM 288 CA SER A 20 7.066 -5.397 2.443 1.00 0.00 C ATOM 289 C SER A 20 7.227 -6.409 1.304 1.00 0.00 C ATOM 290 O SER A 20 8.248 -7.081 1.216 1.00 0.00 O ATOM 291 CB SER A 20 6.874 -6.132 3.773 1.00 0.00 C ATOM 292 OG SER A 20 8.043 -6.830 4.160 1.00 0.00 O ATOM 0 H SER A 20 5.257 -4.478 2.968 1.00 0.00 H new ATOM 0 HA SER A 20 7.980 -4.804 2.470 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.605 -5.415 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.044 -6.833 3.685 1.00 0.00 H new ATOM 0 HG SER A 20 8.494 -7.179 3.363 1.00 0.00 H new ATOM 298 N ASP A 21 6.226 -6.521 0.438 1.00 0.00 N ATOM 299 CA ASP A 21 6.335 -7.372 -0.750 1.00 0.00 C ATOM 300 C ASP A 21 7.226 -6.697 -1.795 1.00 0.00 C ATOM 301 O ASP A 21 7.613 -7.299 -2.795 1.00 0.00 O ATOM 302 CB ASP A 21 4.943 -7.643 -1.333 1.00 0.00 C ATOM 303 CG ASP A 21 4.965 -8.619 -2.494 1.00 0.00 C ATOM 304 OD1 ASP A 21 5.160 -9.828 -2.257 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.765 -8.183 -3.648 1.00 0.00 O ATOM 0 H ASP A 21 5.333 -6.038 0.532 1.00 0.00 H new ATOM 0 HA ASP A 21 6.785 -8.323 -0.466 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.297 -8.036 -0.548 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.505 -6.702 -1.665 1.00 0.00 H new ATOM 311 N GLY A 22 7.573 -5.446 -1.524 1.00 0.00 N ATOM 312 CA GLY A 22 8.361 -4.657 -2.444 1.00 0.00 C ATOM 313 C GLY A 22 7.480 -3.851 -3.369 1.00 0.00 C ATOM 314 O GLY A 22 7.891 -3.488 -4.473 1.00 0.00 O ATOM 0 H GLY A 22 7.316 -4.958 -0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.014 -3.987 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.004 -5.313 -3.031 1.00 0.00 H new ATOM 318 N VAL A 23 6.267 -3.559 -2.915 1.00 0.00 N ATOM 319 CA VAL A 23 5.284 -2.903 -3.760 1.00 0.00 C ATOM 320 C VAL A 23 5.107 -1.435 -3.369 1.00 0.00 C ATOM 321 O VAL A 23 5.112 -1.090 -2.187 1.00 0.00 O ATOM 322 CB VAL A 23 3.940 -3.658 -3.700 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.501 -3.863 -2.263 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.865 -2.936 -4.501 1.00 0.00 C ATOM 0 H VAL A 23 5.944 -3.766 -1.970 1.00 0.00 H new ATOM 0 HA VAL A 23 5.648 -2.925 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 23 4.087 -4.638 -4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.551 -4.397 -2.245 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.254 -4.445 -1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.382 -2.895 -1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.930 -3.493 -4.439 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.719 -1.935 -4.095 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.175 -2.863 -5.543 1.00 0.00 H new ATOM 334 N THR A 24 4.953 -0.574 -4.367 1.00 0.00 N ATOM 335 CA THR A 24 4.810 0.852 -4.135 1.00 0.00 C ATOM 336 C THR A 24 3.366 1.220 -3.846 1.00 0.00 C ATOM 337 O THR A 24 2.463 0.924 -4.630 1.00 0.00 O ATOM 338 CB THR A 24 5.272 1.656 -5.362 1.00 0.00 C ATOM 339 OG1 THR A 24 6.598 1.271 -5.723 1.00 0.00 O ATOM 340 CG2 THR A 24 5.227 3.149 -5.081 1.00 0.00 C ATOM 0 H THR A 24 4.924 -0.844 -5.350 1.00 0.00 H new ATOM 0 HA THR A 24 5.431 1.096 -3.273 1.00 0.00 H new ATOM 0 HB THR A 24 4.594 1.441 -6.188 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.886 1.785 -6.506 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.558 3.696 -5.964 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.207 3.442 -4.834 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.884 3.381 -4.243 1.00 0.00 H new ATOM 348 N TYR A 25 3.151 1.852 -2.707 1.00 0.00 N ATOM 349 CA TYR A 25 1.840 2.316 -2.333 1.00 0.00 C ATOM 350 C TYR A 25 1.778 3.838 -2.343 1.00 0.00 C ATOM 351 O TYR A 25 2.699 4.513 -1.880 1.00 0.00 O ATOM 352 CB TYR A 25 1.498 1.769 -0.960 1.00 0.00 C ATOM 353 CG TYR A 25 1.220 0.285 -0.972 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.282 -0.249 -1.845 1.00 0.00 C ATOM 355 CD2 TYR A 25 1.902 -0.582 -0.134 1.00 0.00 C ATOM 356 CE1 TYR A 25 0.022 -1.602 -1.875 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.650 -1.939 -0.160 1.00 0.00 C ATOM 358 CZ TYR A 25 0.707 -2.445 -1.032 1.00 0.00 C ATOM 359 OH TYR A 25 0.458 -3.799 -1.072 1.00 0.00 O ATOM 0 H TYR A 25 3.880 2.054 -2.023 1.00 0.00 H new ATOM 0 HA TYR A 25 1.109 1.957 -3.058 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.323 1.974 -0.277 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.625 2.294 -0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.254 0.408 -2.513 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.641 -0.191 0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.716 -1.998 -2.557 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.189 -2.603 0.500 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.077 -4.056 -0.292 1.00 0.00 H new ATOM 369 N SER A 26 0.680 4.362 -2.877 1.00 0.00 N ATOM 370 CA SER A 26 0.503 5.797 -3.064 1.00 0.00 C ATOM 371 C SER A 26 0.364 6.542 -1.733 1.00 0.00 C ATOM 372 O SER A 26 0.672 7.730 -1.647 1.00 0.00 O ATOM 373 CB SER A 26 -0.733 6.043 -3.934 1.00 0.00 C ATOM 374 OG SER A 26 -0.581 5.458 -5.221 1.00 0.00 O ATOM 0 H SER A 26 -0.113 3.803 -3.193 1.00 0.00 H new ATOM 0 HA SER A 26 1.395 6.184 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.614 5.628 -3.445 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.901 7.115 -4.037 1.00 0.00 H new ATOM 0 HG SER A 26 -1.385 5.629 -5.755 1.00 0.00 H new ATOM 380 N ASN A 27 -0.107 5.845 -0.706 1.00 0.00 N ATOM 381 CA ASN A 27 -0.301 6.442 0.610 1.00 0.00 C ATOM 382 C ASN A 27 -0.677 5.360 1.621 1.00 0.00 C ATOM 383 O ASN A 27 -0.885 4.209 1.232 1.00 0.00 O ATOM 384 CB ASN A 27 -1.371 7.558 0.561 1.00 0.00 C ATOM 385 CG ASN A 27 -2.713 7.099 0.015 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.105 5.949 0.163 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.434 8.005 -0.624 1.00 0.00 N ATOM 0 H ASN A 27 -0.363 4.859 -0.760 1.00 0.00 H new ATOM 0 HA ASN A 27 0.635 6.903 0.927 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.515 7.955 1.566 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.000 8.377 -0.055 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.344 7.753 -1.010 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.080 8.956 -0.731 1.00 0.00 H new ATOM 394 N PRO A 28 -0.739 5.684 2.930 1.00 0.00 N ATOM 395 CA PRO A 28 -1.161 4.724 3.959 1.00 0.00 C ATOM 396 C PRO A 28 -2.502 4.063 3.632 1.00 0.00 C ATOM 397 O PRO A 28 -2.678 2.865 3.846 1.00 0.00 O ATOM 398 CB PRO A 28 -1.269 5.580 5.220 1.00 0.00 C ATOM 399 CG PRO A 28 -0.313 6.698 4.994 1.00 0.00 C ATOM 400 CD PRO A 28 -0.359 6.984 3.520 1.00 0.00 C ATOM 0 HA PRO A 28 -0.461 3.894 4.053 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.285 5.949 5.364 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.008 5.009 6.111 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.596 7.578 5.572 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.694 6.421 5.307 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.087 7.760 3.284 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.606 7.328 3.147 1.00 0.00 H new ATOM 408 N CYS A 29 -3.435 4.851 3.101 1.00 0.00 N ATOM 409 CA CYS A 29 -4.735 4.349 2.665 1.00 0.00 C ATOM 410 C CYS A 29 -4.561 3.205 1.664 1.00 0.00 C ATOM 411 O CYS A 29 -5.209 2.162 1.774 1.00 0.00 O ATOM 412 CB CYS A 29 -5.525 5.509 2.044 1.00 0.00 C ATOM 413 SG CYS A 29 -7.084 5.049 1.220 1.00 0.00 S ATOM 0 H CYS A 29 -3.311 5.854 2.961 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.285 3.954 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.749 6.233 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.886 6.012 1.318 1.00 0.00 H new ATOM 418 N ASN A 30 -3.654 3.408 0.715 1.00 0.00 N ATOM 419 CA ASN A 30 -3.341 2.420 -0.316 1.00 0.00 C ATOM 420 C ASN A 30 -2.796 1.140 0.321 1.00 0.00 C ATOM 421 O ASN A 30 -3.223 0.037 -0.021 1.00 0.00 O ATOM 422 CB ASN A 30 -2.293 3.019 -1.269 1.00 0.00 C ATOM 423 CG ASN A 30 -2.104 2.262 -2.577 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.696 2.847 -3.577 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.389 0.972 -2.595 1.00 0.00 N ATOM 0 H ASN A 30 -3.111 4.268 0.637 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.247 2.168 -0.868 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.578 4.046 -1.499 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.335 3.063 -0.750 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.272 0.436 -3.455 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.726 0.512 -1.749 1.00 0.00 H new ATOM 432 N PHE A 31 -1.864 1.303 1.252 1.00 0.00 N ATOM 433 CA PHE A 31 -1.254 0.182 1.955 1.00 0.00 C ATOM 434 C PHE A 31 -2.280 -0.538 2.828 1.00 0.00 C ATOM 435 O PHE A 31 -2.394 -1.760 2.782 1.00 0.00 O ATOM 436 CB PHE A 31 -0.079 0.685 2.814 1.00 0.00 C ATOM 437 CG PHE A 31 0.536 -0.358 3.717 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.009 -0.595 4.980 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.638 -1.098 3.311 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.563 -1.548 5.812 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.194 -2.051 4.142 1.00 0.00 C ATOM 442 CZ PHE A 31 1.654 -2.277 5.391 1.00 0.00 C ATOM 0 H PHE A 31 -1.510 2.215 1.540 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.881 -0.529 1.218 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.695 1.076 2.153 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.425 1.518 3.427 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.846 -0.026 5.316 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.066 -0.927 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.142 -1.722 6.791 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.052 -2.619 3.814 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.086 -3.025 6.039 1.00 0.00 H new ATOM 452 N SER A 32 -3.034 0.233 3.599 1.00 0.00 N ATOM 453 CA SER A 32 -3.963 -0.320 4.573 1.00 0.00 C ATOM 454 C SER A 32 -5.055 -1.126 3.875 1.00 0.00 C ATOM 455 O SER A 32 -5.320 -2.268 4.244 1.00 0.00 O ATOM 456 CB SER A 32 -4.578 0.806 5.412 1.00 0.00 C ATOM 457 OG SER A 32 -5.075 0.324 6.652 1.00 0.00 O ATOM 0 H SER A 32 -3.019 1.252 3.567 1.00 0.00 H new ATOM 0 HA SER A 32 -3.416 -0.991 5.236 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.828 1.575 5.595 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.387 1.276 4.853 1.00 0.00 H new ATOM 0 HG SER A 32 -5.458 1.068 7.162 1.00 0.00 H new ATOM 463 N ALA A 33 -5.665 -0.531 2.851 1.00 0.00 N ATOM 464 CA ALA A 33 -6.737 -1.190 2.114 1.00 0.00 C ATOM 465 C ALA A 33 -6.215 -2.422 1.393 1.00 0.00 C ATOM 466 O ALA A 33 -6.805 -3.501 1.474 1.00 0.00 O ATOM 467 CB ALA A 33 -7.360 -0.213 1.130 1.00 0.00 C ATOM 0 H ALA A 33 -5.434 0.404 2.515 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.502 -1.515 2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.160 -0.710 0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.767 0.640 1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.600 0.132 0.429 1.00 0.00 H new ATOM 473 N GLN A 34 -5.066 -2.273 0.746 1.00 0.00 N ATOM 474 CA GLN A 34 -4.483 -3.362 -0.025 1.00 0.00 C ATOM 475 C GLN A 34 -4.146 -4.534 0.884 1.00 0.00 C ATOM 476 O GLN A 34 -4.391 -5.694 0.556 1.00 0.00 O ATOM 477 CB GLN A 34 -3.212 -2.878 -0.727 1.00 0.00 C ATOM 478 CG GLN A 34 -2.656 -3.858 -1.739 1.00 0.00 C ATOM 479 CD GLN A 34 -3.514 -3.950 -2.981 1.00 0.00 C ATOM 480 OE1 GLN A 34 -4.718 -3.719 -2.932 1.00 0.00 O ATOM 481 NE2 GLN A 34 -2.906 -4.294 -4.102 1.00 0.00 N ATOM 0 H GLN A 34 -4.521 -1.411 0.740 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.209 -3.689 -0.770 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.424 -1.934 -1.229 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.449 -2.675 0.024 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.647 -3.555 -2.019 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.577 -4.844 -1.281 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.903 -4.478 -4.102 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.440 -4.376 -4.967 1.00 0.00 H new ATOM 490 N GLN A 35 -3.623 -4.216 2.048 1.00 0.00 N ATOM 491 CA GLN A 35 -3.195 -5.225 2.990 1.00 0.00 C ATOM 492 C GLN A 35 -4.373 -5.871 3.708 1.00 0.00 C ATOM 493 O GLN A 35 -4.354 -7.069 3.978 1.00 0.00 O ATOM 494 CB GLN A 35 -2.198 -4.626 3.977 1.00 0.00 C ATOM 495 CG GLN A 35 -0.754 -4.892 3.590 1.00 0.00 C ATOM 496 CD GLN A 35 -0.404 -4.477 2.183 1.00 0.00 C ATOM 497 OE1 GLN A 35 -0.714 -5.159 1.209 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.341 -3.413 2.076 1.00 0.00 N ATOM 0 H GLN A 35 -3.483 -3.257 2.366 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.699 -6.020 2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.360 -3.550 4.042 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.385 -5.037 4.969 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.100 -4.365 4.285 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.549 -5.956 3.704 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.578 -2.871 2.907 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.687 -3.122 1.161 1.00 0.00 H new ATOM 507 N GLU A 36 -5.404 -5.094 4.009 1.00 0.00 N ATOM 508 CA GLU A 36 -6.547 -5.635 4.726 1.00 0.00 C ATOM 509 C GLU A 36 -7.308 -6.651 3.875 1.00 0.00 C ATOM 510 O GLU A 36 -7.690 -7.708 4.377 1.00 0.00 O ATOM 511 CB GLU A 36 -7.488 -4.529 5.217 1.00 0.00 C ATOM 512 CG GLU A 36 -8.213 -3.776 4.113 1.00 0.00 C ATOM 513 CD GLU A 36 -9.237 -2.801 4.650 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.883 -1.629 4.888 1.00 0.00 O ATOM 515 OE2 GLU A 36 -10.400 -3.204 4.841 1.00 0.00 O ATOM 0 H GLU A 36 -5.472 -4.104 3.772 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.156 -6.150 5.603 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.228 -4.970 5.884 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.912 -3.816 5.807 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.485 -3.236 3.508 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.707 -4.491 3.455 1.00 0.00 H new ATOM 523 N GLN A 37 -7.520 -6.358 2.592 1.00 0.00 N ATOM 524 CA GLN A 37 -8.323 -7.260 1.768 1.00 0.00 C ATOM 525 C GLN A 37 -7.542 -7.993 0.681 1.00 0.00 C ATOM 526 O GLN A 37 -8.150 -8.694 -0.123 1.00 0.00 O ATOM 527 CB GLN A 37 -9.540 -6.550 1.157 1.00 0.00 C ATOM 528 CG GLN A 37 -9.314 -5.106 0.723 1.00 0.00 C ATOM 529 CD GLN A 37 -8.719 -4.975 -0.665 1.00 0.00 C ATOM 530 OE1 GLN A 37 -9.444 -4.938 -1.655 1.00 0.00 O ATOM 531 NE2 GLN A 37 -7.408 -4.858 -0.743 1.00 0.00 N ATOM 0 H GLN A 37 -7.161 -5.532 2.113 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.666 -8.024 2.465 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.875 -7.122 0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -10.351 -6.569 1.884 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.265 -4.573 0.753 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.653 -4.619 1.440 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.841 -4.894 0.104 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.960 -4.731 -1.651 1.00 0.00 H new ATOM 540 N CYS A 38 -6.220 -7.863 0.634 1.00 0.00 N ATOM 541 CA CYS A 38 -5.454 -8.636 -0.344 1.00 0.00 C ATOM 542 C CYS A 38 -4.199 -9.283 0.254 1.00 0.00 C ATOM 543 O CYS A 38 -4.103 -10.512 0.282 1.00 0.00 O ATOM 544 CB CYS A 38 -5.120 -7.791 -1.578 1.00 0.00 C ATOM 545 SG CYS A 38 -6.568 -7.474 -2.651 1.00 0.00 S ATOM 0 H CYS A 38 -5.670 -7.253 1.238 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.095 -9.459 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.700 -6.838 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.350 -8.298 -2.159 1.00 0.00 H new ATOM 0 HG CYS A 38 -7.653 -7.840 -2.035 1.00 0.00 H new ATOM 550 N ASP A 39 -3.240 -8.498 0.732 1.00 0.00 N ATOM 551 CA ASP A 39 -2.024 -9.086 1.304 1.00 0.00 C ATOM 552 C ASP A 39 -1.900 -8.736 2.778 1.00 0.00 C ATOM 553 O ASP A 39 -1.334 -7.709 3.134 1.00 0.00 O ATOM 554 CB ASP A 39 -0.764 -8.622 0.567 1.00 0.00 C ATOM 555 CG ASP A 39 0.424 -9.534 0.838 1.00 0.00 C ATOM 556 OD1 ASP A 39 1.039 -10.012 -0.142 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.734 -9.797 2.024 1.00 0.00 O ATOM 0 H ASP A 39 -3.273 -7.479 0.738 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.111 -10.167 1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.961 -8.592 -0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.518 -7.605 0.874 1.00 0.00 H new ATOM 563 N PRO A 40 -2.411 -9.601 3.658 1.00 0.00 N ATOM 564 CA PRO A 40 -2.422 -9.369 5.105 1.00 0.00 C ATOM 565 C PRO A 40 -1.043 -9.489 5.748 1.00 0.00 C ATOM 566 O PRO A 40 -0.849 -9.092 6.900 1.00 0.00 O ATOM 567 CB PRO A 40 -3.337 -10.485 5.643 1.00 0.00 C ATOM 568 CG PRO A 40 -4.004 -11.069 4.443 1.00 0.00 C ATOM 569 CD PRO A 40 -3.036 -10.884 3.315 1.00 0.00 C ATOM 0 HA PRO A 40 -2.756 -8.357 5.333 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.761 -11.240 6.178 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.070 -10.087 6.344 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.231 -12.124 4.595 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.949 -10.566 4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.307 -11.693 3.266 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.538 -10.848 2.348 1.00 0.00 H new ATOM 577 N ASN A 41 -0.090 -10.033 5.006 1.00 0.00 N ATOM 578 CA ASN A 41 1.150 -10.516 5.602 1.00 0.00 C ATOM 579 C ASN A 41 2.268 -9.478 5.613 1.00 0.00 C ATOM 580 O ASN A 41 3.197 -9.581 6.420 1.00 0.00 O ATOM 581 CB ASN A 41 1.622 -11.764 4.858 1.00 0.00 C ATOM 582 CG ASN A 41 0.646 -12.917 4.995 1.00 0.00 C ATOM 583 OD1 ASN A 41 0.017 -13.092 6.037 1.00 0.00 O ATOM 584 ND2 ASN A 41 0.501 -13.699 3.943 1.00 0.00 N ATOM 0 H ASN A 41 -0.149 -10.151 3.995 1.00 0.00 H new ATOM 0 HA ASN A 41 0.926 -10.744 6.644 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.755 -11.527 3.803 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.596 -12.067 5.242 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.152 -14.482 3.976 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.041 -13.521 3.097 1.00 0.00 H new ATOM 591 N ILE A 42 2.196 -8.480 4.746 1.00 0.00 N ATOM 592 CA ILE A 42 3.300 -7.533 4.634 1.00 0.00 C ATOM 593 C ILE A 42 3.133 -6.335 5.562 1.00 0.00 C ATOM 594 O ILE A 42 2.038 -6.029 6.038 1.00 0.00 O ATOM 595 CB ILE A 42 3.513 -7.026 3.191 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.411 -6.068 2.770 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.580 -8.185 2.218 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.634 -5.465 1.403 1.00 0.00 C ATOM 0 H ILE A 42 1.407 -8.305 4.123 1.00 0.00 H new ATOM 0 HA ILE A 42 4.183 -8.097 4.936 1.00 0.00 H new ATOM 0 HB ILE A 42 4.462 -6.490 3.174 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.458 -6.597 2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.335 -5.267 3.505 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.730 -7.804 1.208 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.410 -8.838 2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.648 -8.748 2.258 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.811 -4.791 1.164 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.571 -4.909 1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.680 -6.259 0.658 1.00 0.00 H new ATOM 610 N THR A 43 4.251 -5.676 5.815 1.00 0.00 N ATOM 611 CA THR A 43 4.307 -4.489 6.650 1.00 0.00 C ATOM 612 C THR A 43 4.916 -3.342 5.855 1.00 0.00 C ATOM 613 O THR A 43 5.400 -3.555 4.745 1.00 0.00 O ATOM 614 CB THR A 43 5.156 -4.744 7.907 1.00 0.00 C ATOM 615 OG1 THR A 43 6.391 -5.362 7.529 1.00 0.00 O ATOM 616 CG2 THR A 43 4.417 -5.632 8.891 1.00 0.00 C ATOM 0 H THR A 43 5.158 -5.955 5.441 1.00 0.00 H new ATOM 0 HA THR A 43 3.294 -4.234 6.960 1.00 0.00 H new ATOM 0 HB THR A 43 5.354 -3.789 8.393 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.934 -5.524 8.329 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.039 -5.797 9.771 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.487 -5.149 9.190 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.193 -6.589 8.420 1.00 0.00 H new ATOM 624 N ILE A 44 4.849 -2.126 6.382 1.00 0.00 N ATOM 625 CA ILE A 44 5.486 -0.998 5.719 1.00 0.00 C ATOM 626 C ILE A 44 6.994 -1.197 5.713 1.00 0.00 C ATOM 627 O ILE A 44 7.627 -1.295 6.766 1.00 0.00 O ATOM 628 CB ILE A 44 5.155 0.340 6.415 1.00 0.00 C ATOM 629 CG1 ILE A 44 3.640 0.557 6.467 1.00 0.00 C ATOM 630 CG2 ILE A 44 5.838 1.496 5.692 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.231 1.832 7.175 1.00 0.00 C ATOM 0 H ILE A 44 4.368 -1.898 7.252 1.00 0.00 H new ATOM 0 HA ILE A 44 5.103 -0.953 4.700 1.00 0.00 H new ATOM 0 HB ILE A 44 5.530 0.302 7.438 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.250 0.576 5.450 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.177 -0.292 6.970 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.596 2.433 6.194 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.918 1.346 5.705 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.490 1.536 4.660 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.144 1.917 7.172 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.590 1.808 8.204 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.664 2.689 6.659 1.00 0.00 H new ATOM 643 N ALA A 45 7.561 -1.262 4.520 1.00 0.00 N ATOM 644 CA ALA A 45 8.986 -1.489 4.359 1.00 0.00 C ATOM 645 C ALA A 45 9.760 -0.201 4.588 1.00 0.00 C ATOM 646 O ALA A 45 10.707 -0.166 5.373 1.00 0.00 O ATOM 647 CB ALA A 45 9.276 -2.054 2.978 1.00 0.00 C ATOM 0 H ALA A 45 7.051 -1.160 3.643 1.00 0.00 H new ATOM 0 HA ALA A 45 9.310 -2.216 5.104 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.348 -2.220 2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.748 -3.000 2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 45 8.940 -1.348 2.218 1.00 0.00 H new ATOM 653 N HIS A 46 9.342 0.860 3.912 1.00 0.00 N ATOM 654 CA HIS A 46 9.991 2.153 4.059 1.00 0.00 C ATOM 655 C HIS A 46 9.123 3.263 3.491 1.00 0.00 C ATOM 656 O HIS A 46 8.202 3.006 2.713 1.00 0.00 O ATOM 657 CB HIS A 46 11.366 2.167 3.371 1.00 0.00 C ATOM 658 CG HIS A 46 11.311 2.092 1.873 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.230 3.204 1.068 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.333 1.029 1.038 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.199 2.831 -0.194 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.263 1.515 -0.244 1.00 0.00 N ATOM 0 H HIS A 46 8.559 0.850 3.259 1.00 0.00 H new ATOM 0 HA HIS A 46 10.134 2.326 5.126 1.00 0.00 H new ATOM 0 HB2 HIS A 46 11.893 3.077 3.658 1.00 0.00 H new ATOM 0 HB3 HIS A 46 11.953 1.328 3.743 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.199 4.169 1.398 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.394 -0.010 1.326 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.132 3.492 -1.046 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.261 0.951 -1.094 1.00 0.00 H new ATOM 671 N MET A 47 9.419 4.485 3.901 1.00 0.00 N ATOM 672 CA MET A 47 8.779 5.666 3.347 1.00 0.00 C ATOM 673 C MET A 47 9.368 5.951 1.973 1.00 0.00 C ATOM 674 O MET A 47 10.572 5.807 1.770 1.00 0.00 O ATOM 675 CB MET A 47 8.988 6.867 4.280 1.00 0.00 C ATOM 676 CG MET A 47 8.354 8.160 3.792 1.00 0.00 C ATOM 677 SD MET A 47 6.555 8.067 3.683 1.00 0.00 S ATOM 678 CE MET A 47 6.129 7.654 5.372 1.00 0.00 C ATOM 0 H MET A 47 10.108 4.686 4.626 1.00 0.00 H new ATOM 0 HA MET A 47 7.707 5.492 3.251 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.580 6.624 5.261 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.058 7.028 4.411 1.00 0.00 H new ATOM 0 HG2 MET A 47 8.630 8.971 4.466 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.759 8.409 2.811 1.00 0.00 H new ATOM 0 HE1 MET A 47 5.089 7.921 5.561 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.263 6.584 5.530 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.775 8.205 6.055 1.00 0.00 H new ATOM 688 N GLY A 48 8.523 6.328 1.034 1.00 0.00 N ATOM 689 CA GLY A 48 8.973 6.547 -0.322 1.00 0.00 C ATOM 690 C GLY A 48 8.505 5.447 -1.246 1.00 0.00 C ATOM 691 O GLY A 48 8.168 4.352 -0.793 1.00 0.00 O ATOM 0 H GLY A 48 7.527 6.488 1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.600 7.507 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.062 6.601 -0.341 1.00 0.00 H new ATOM 695 N GLU A 49 8.488 5.730 -2.537 1.00 0.00 N ATOM 696 CA GLU A 49 8.031 4.768 -3.529 1.00 0.00 C ATOM 697 C GLU A 49 9.062 3.660 -3.734 1.00 0.00 C ATOM 698 O GLU A 49 10.264 3.876 -3.572 1.00 0.00 O ATOM 699 CB GLU A 49 7.716 5.464 -4.866 1.00 0.00 C ATOM 700 CG GLU A 49 8.867 6.266 -5.466 1.00 0.00 C ATOM 701 CD GLU A 49 9.052 7.621 -4.814 1.00 0.00 C ATOM 702 OE1 GLU A 49 8.455 8.605 -5.298 1.00 0.00 O ATOM 703 OE2 GLU A 49 9.801 7.710 -3.816 1.00 0.00 O ATOM 0 H GLU A 49 8.787 6.624 -2.926 1.00 0.00 H new ATOM 0 HA GLU A 49 7.113 4.315 -3.154 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.406 4.708 -5.587 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.867 6.131 -4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.790 5.694 -5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.688 6.404 -6.532 1.00 0.00 H new ATOM 711 N CYS A 50 8.580 2.472 -4.064 1.00 0.00 N ATOM 712 CA CYS A 50 9.447 1.333 -4.302 1.00 0.00 C ATOM 713 C CYS A 50 9.663 1.135 -5.799 1.00 0.00 C ATOM 714 O CYS A 50 9.099 0.180 -6.373 1.00 0.00 O ATOM 715 CB CYS A 50 8.847 0.074 -3.670 1.00 0.00 C ATOM 716 SG CYS A 50 9.775 -0.548 -2.227 1.00 0.00 S ATOM 0 H CYS A 50 7.586 2.273 -4.173 1.00 0.00 H new ATOM 0 HA CYS A 50 10.415 1.524 -3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.822 0.286 -3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.800 -0.711 -4.424 1.00 0.00 H new