USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=14 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 25 TYR OH : rot 60:sc= 0.502 USER MOD Set 1.2: A 35 GLN : amide:sc= -3.77! C(o=-3.3!,f=-13!) USER MOD Single : A 8 LYS NZ :NH3+ 145:sc= 0.00239 (180deg=-0.38) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -35:sc= 0.38 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0532 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.321 K(o=-0.32,f=-6.1!) USER MOD Single : A 30 ASN : amide:sc= -4.98! C(o=-5!,f=-13!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.05 K(o=-1,f=-2.9!) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.159 F(o=-1,f=-0.16) USER MOD Single : A 38 CYS SG : rot 180:sc= -3.58! USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : +bothHN:sc= 1.12 K(o=1.1,f=-4.3!) USER MOD Single : A 47 MET CE :methyl 137:sc= -0.294 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 8 -3.731 -1.080 -5.171 1.00 0.00 N ATOM 100 CA LYS A 8 -5.133 -0.715 -5.146 1.00 0.00 C ATOM 101 C LYS A 8 -5.235 0.794 -4.985 1.00 0.00 C ATOM 102 O LYS A 8 -4.783 1.357 -3.997 1.00 0.00 O ATOM 103 CB LYS A 8 -5.849 -1.438 -3.994 1.00 0.00 C ATOM 104 CG LYS A 8 -7.291 -1.004 -3.800 1.00 0.00 C ATOM 105 CD LYS A 8 -8.126 -1.222 -5.054 1.00 0.00 C ATOM 106 CE LYS A 8 -9.532 -0.657 -4.901 1.00 0.00 C ATOM 107 NZ LYS A 8 -9.527 0.812 -4.634 1.00 0.00 N ATOM 0 HA LYS A 8 -5.616 -1.015 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.824 -2.512 -4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.299 -1.262 -3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.729 -1.561 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.318 0.050 -3.525 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.635 -0.750 -5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.184 -2.289 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.102 -0.857 -5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.041 -1.171 -4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.348 1.252 -5.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.577 0.979 -3.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.652 1.230 -5.011 1.00 0.00 H new ATOM 121 N ALA A 9 -5.857 1.438 -5.947 1.00 0.00 N ATOM 122 CA ALA A 9 -5.790 2.883 -6.043 1.00 0.00 C ATOM 123 C ALA A 9 -6.689 3.572 -5.030 1.00 0.00 C ATOM 124 O ALA A 9 -7.902 3.363 -5.001 1.00 0.00 O ATOM 125 CB ALA A 9 -6.133 3.329 -7.455 1.00 0.00 C ATOM 0 H ALA A 9 -6.414 0.988 -6.673 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.767 3.179 -5.811 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.080 4.416 -7.516 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.424 2.891 -8.157 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.142 3.001 -7.705 1.00 0.00 H new ATOM 131 N CYS A 10 -6.063 4.372 -4.183 1.00 0.00 N ATOM 132 CA CYS A 10 -6.766 5.317 -3.340 1.00 0.00 C ATOM 133 C CYS A 10 -5.992 6.628 -3.391 1.00 0.00 C ATOM 134 O CYS A 10 -4.768 6.618 -3.549 1.00 0.00 O ATOM 135 CB CYS A 10 -6.891 4.802 -1.897 1.00 0.00 C ATOM 136 SG CYS A 10 -5.340 4.823 -0.940 1.00 0.00 S ATOM 0 H CYS A 10 -5.050 4.382 -4.062 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.785 5.459 -3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.632 5.406 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.272 3.781 -1.922 1.00 0.00 H new ATOM 141 N THR A 11 -6.677 7.751 -3.274 1.00 0.00 N ATOM 142 CA THR A 11 -6.030 9.033 -3.484 1.00 0.00 C ATOM 143 C THR A 11 -6.659 10.120 -2.623 1.00 0.00 C ATOM 144 O THR A 11 -7.549 10.847 -3.060 1.00 0.00 O ATOM 145 CB THR A 11 -6.104 9.446 -4.968 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.724 8.343 -5.805 1.00 0.00 O ATOM 147 CG2 THR A 11 -5.190 10.622 -5.246 1.00 0.00 C ATOM 0 H THR A 11 -7.668 7.802 -3.038 1.00 0.00 H new ATOM 0 HA THR A 11 -4.986 8.920 -3.194 1.00 0.00 H new ATOM 0 HB THR A 11 -7.131 9.737 -5.188 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.775 8.613 -6.746 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.259 10.895 -6.299 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.491 11.470 -4.630 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.162 10.348 -5.009 1.00 0.00 H new ATOM 155 N ARG A 12 -6.209 10.197 -1.385 1.00 0.00 N ATOM 156 CA ARG A 12 -6.657 11.240 -0.478 1.00 0.00 C ATOM 157 C ARG A 12 -5.493 12.149 -0.103 1.00 0.00 C ATOM 158 O ARG A 12 -5.679 13.210 0.495 1.00 0.00 O ATOM 159 CB ARG A 12 -7.260 10.613 0.776 1.00 0.00 C ATOM 160 CG ARG A 12 -6.286 9.707 1.509 1.00 0.00 C ATOM 161 CD ARG A 12 -6.922 9.060 2.721 1.00 0.00 C ATOM 162 NE ARG A 12 -5.940 8.319 3.505 1.00 0.00 N ATOM 163 CZ ARG A 12 -6.087 8.034 4.801 1.00 0.00 C ATOM 164 NH1 ARG A 12 -7.221 8.333 5.423 1.00 0.00 N ATOM 165 NH2 ARG A 12 -5.116 7.426 5.464 1.00 0.00 N ATOM 0 H ARG A 12 -5.532 9.549 -0.982 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.419 11.839 -0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.590 11.404 1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.145 10.040 0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.928 8.933 0.830 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.416 10.285 1.820 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.384 9.826 3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.717 8.387 2.401 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.092 8.000 3.036 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.981 8.781 4.911 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.332 8.115 6.413 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.252 7.174 4.985 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.232 7.210 6.454 1.00 0.00 H new ATOM 179 N GLU A 13 -4.298 11.716 -0.476 1.00 0.00 N ATOM 180 CA GLU A 13 -3.061 12.385 -0.109 1.00 0.00 C ATOM 181 C GLU A 13 -1.906 11.567 -0.663 1.00 0.00 C ATOM 182 O GLU A 13 -2.082 10.385 -0.957 1.00 0.00 O ATOM 183 CB GLU A 13 -2.946 12.497 1.419 1.00 0.00 C ATOM 184 CG GLU A 13 -1.701 13.221 1.901 1.00 0.00 C ATOM 185 CD GLU A 13 -1.620 14.650 1.416 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.150 15.547 2.104 1.00 0.00 O ATOM 187 OE2 GLU A 13 -1.016 14.884 0.346 1.00 0.00 O ATOM 0 H GLU A 13 -4.160 10.882 -1.047 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.043 13.394 -0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.825 13.017 1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.958 11.495 1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.682 13.212 2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.818 12.678 1.562 1.00 0.00 H new ATOM 195 N TRP A 14 -0.742 12.173 -0.825 1.00 0.00 N ATOM 196 CA TRP A 14 0.413 11.418 -1.272 1.00 0.00 C ATOM 197 C TRP A 14 1.475 11.356 -0.180 1.00 0.00 C ATOM 198 O TRP A 14 2.302 12.261 -0.036 1.00 0.00 O ATOM 199 CB TRP A 14 0.998 12.025 -2.552 1.00 0.00 C ATOM 200 CG TRP A 14 2.146 11.232 -3.124 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.481 11.450 -2.926 1.00 0.00 C ATOM 202 CD2 TRP A 14 2.055 10.091 -3.989 1.00 0.00 C ATOM 203 NE1 TRP A 14 4.220 10.510 -3.600 1.00 0.00 N ATOM 204 CE2 TRP A 14 3.371 9.666 -4.261 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.990 9.383 -4.555 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.647 8.573 -5.076 1.00 0.00 C ATOM 207 CZ3 TRP A 14 1.268 8.296 -5.365 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.588 7.900 -5.617 1.00 0.00 C ATOM 0 H TRP A 14 -0.574 13.165 -0.657 1.00 0.00 H new ATOM 0 HA TRP A 14 0.086 10.402 -1.492 1.00 0.00 H new ATOM 0 HB2 TRP A 14 0.210 12.101 -3.302 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.337 13.039 -2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.895 12.247 -2.326 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.238 10.451 -3.607 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.031 9.679 -4.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.664 8.267 -5.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.454 7.744 -5.810 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.772 7.046 -6.252 1.00 0.00 H new ATOM 219 N TYR A 15 1.423 10.292 0.599 1.00 0.00 N ATOM 220 CA TYR A 15 2.509 9.925 1.475 1.00 0.00 C ATOM 221 C TYR A 15 2.944 8.560 1.024 1.00 0.00 C ATOM 222 O TYR A 15 2.321 7.563 1.382 1.00 0.00 O ATOM 223 CB TYR A 15 2.077 9.875 2.947 1.00 0.00 C ATOM 224 CG TYR A 15 1.899 11.227 3.597 1.00 0.00 C ATOM 225 CD1 TYR A 15 2.991 12.044 3.849 1.00 0.00 C ATOM 226 CD2 TYR A 15 0.642 11.675 3.973 1.00 0.00 C ATOM 227 CE1 TYR A 15 2.838 13.273 4.460 1.00 0.00 C ATOM 228 CE2 TYR A 15 0.479 12.900 4.589 1.00 0.00 C ATOM 229 CZ TYR A 15 1.577 13.698 4.827 1.00 0.00 C ATOM 230 OH TYR A 15 1.416 14.918 5.445 1.00 0.00 O ATOM 0 H TYR A 15 0.624 9.660 0.639 1.00 0.00 H new ATOM 0 HA TYR A 15 3.309 10.663 1.420 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.138 9.326 3.018 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.820 9.310 3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.978 11.713 3.562 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.222 11.057 3.781 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.699 13.897 4.649 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.506 13.232 4.883 1.00 0.00 H new ATOM 0 HH TYR A 15 0.466 15.065 5.636 1.00 0.00 H new ATOM 240 N PRO A 16 4.009 8.475 0.257 1.00 0.00 N ATOM 241 CA PRO A 16 4.374 7.227 -0.356 1.00 0.00 C ATOM 242 C PRO A 16 5.135 6.321 0.598 1.00 0.00 C ATOM 243 O PRO A 16 5.985 6.779 1.365 1.00 0.00 O ATOM 244 CB PRO A 16 5.227 7.678 -1.528 1.00 0.00 C ATOM 245 CG PRO A 16 5.892 8.926 -1.060 1.00 0.00 C ATOM 246 CD PRO A 16 4.939 9.567 -0.082 1.00 0.00 C ATOM 0 HA PRO A 16 3.517 6.624 -0.655 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.960 6.918 -1.799 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.617 7.863 -2.412 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.847 8.704 -0.584 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.100 9.594 -1.896 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.459 9.940 0.800 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.418 10.415 -0.526 1.00 0.00 H new ATOM 254 N VAL A 17 4.810 5.043 0.564 1.00 0.00 N ATOM 255 CA VAL A 17 5.495 4.052 1.376 1.00 0.00 C ATOM 256 C VAL A 17 5.672 2.783 0.566 1.00 0.00 C ATOM 257 O VAL A 17 5.100 2.639 -0.514 1.00 0.00 O ATOM 258 CB VAL A 17 4.741 3.717 2.688 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.617 4.946 3.576 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.373 3.116 2.399 1.00 0.00 C ATOM 0 H VAL A 17 4.068 4.662 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 17 6.458 4.477 1.659 1.00 0.00 H new ATOM 0 HB VAL A 17 5.327 2.971 3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.084 4.683 4.490 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.611 5.314 3.829 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.067 5.724 3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.868 2.892 3.339 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.777 3.827 1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.493 2.198 1.823 1.00 0.00 H new ATOM 270 N CYS A 18 6.468 1.874 1.074 1.00 0.00 N ATOM 271 CA CYS A 18 6.729 0.636 0.374 1.00 0.00 C ATOM 272 C CYS A 18 6.287 -0.553 1.205 1.00 0.00 C ATOM 273 O CYS A 18 6.660 -0.679 2.372 1.00 0.00 O ATOM 274 CB CYS A 18 8.213 0.533 0.057 1.00 0.00 C ATOM 275 SG CYS A 18 8.679 -0.941 -0.904 1.00 0.00 S ATOM 0 H CYS A 18 6.947 1.966 1.970 1.00 0.00 H new ATOM 0 HA CYS A 18 6.160 0.631 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.516 1.422 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.772 0.533 0.993 1.00 0.00 H new ATOM 280 N GLY A 19 5.473 -1.406 0.607 1.00 0.00 N ATOM 281 CA GLY A 19 5.069 -2.627 1.264 1.00 0.00 C ATOM 282 C GLY A 19 6.177 -3.646 1.209 1.00 0.00 C ATOM 283 O GLY A 19 6.902 -3.698 0.218 1.00 0.00 O ATOM 0 H GLY A 19 5.084 -1.273 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.809 -2.420 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.175 -3.026 0.785 1.00 0.00 H new ATOM 287 N SER A 20 6.285 -4.456 2.259 1.00 0.00 N ATOM 288 CA SER A 20 7.402 -5.387 2.443 1.00 0.00 C ATOM 289 C SER A 20 7.560 -6.378 1.290 1.00 0.00 C ATOM 290 O SER A 20 8.558 -7.086 1.226 1.00 0.00 O ATOM 291 CB SER A 20 7.246 -6.148 3.763 1.00 0.00 C ATOM 292 OG SER A 20 8.374 -6.967 4.023 1.00 0.00 O ATOM 0 H SER A 20 5.598 -4.487 3.012 1.00 0.00 H new ATOM 0 HA SER A 20 8.307 -4.780 2.464 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.113 -5.439 4.580 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.348 -6.764 3.726 1.00 0.00 H new ATOM 0 HG SER A 20 8.715 -7.331 3.180 1.00 0.00 H new ATOM 298 N ASP A 21 6.572 -6.453 0.410 1.00 0.00 N ATOM 299 CA ASP A 21 6.685 -7.281 -0.791 1.00 0.00 C ATOM 300 C ASP A 21 7.528 -6.565 -1.854 1.00 0.00 C ATOM 301 O ASP A 21 7.926 -7.155 -2.863 1.00 0.00 O ATOM 302 CB ASP A 21 5.287 -7.603 -1.331 1.00 0.00 C ATOM 303 CG ASP A 21 5.318 -8.418 -2.610 1.00 0.00 C ATOM 304 OD1 ASP A 21 4.832 -7.921 -3.646 1.00 0.00 O ATOM 305 OD2 ASP A 21 5.836 -9.552 -2.587 1.00 0.00 O ATOM 0 H ASP A 21 5.686 -5.955 0.500 1.00 0.00 H new ATOM 0 HA ASP A 21 7.185 -8.216 -0.536 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.728 -8.150 -0.572 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.751 -6.672 -1.513 1.00 0.00 H new ATOM 311 N GLY A 22 7.833 -5.301 -1.589 1.00 0.00 N ATOM 312 CA GLY A 22 8.571 -4.482 -2.531 1.00 0.00 C ATOM 313 C GLY A 22 7.646 -3.683 -3.420 1.00 0.00 C ATOM 314 O GLY A 22 7.990 -3.359 -4.560 1.00 0.00 O ATOM 0 H GLY A 22 7.578 -4.823 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.229 -3.804 -1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.207 -5.118 -3.146 1.00 0.00 H new ATOM 318 N VAL A 23 6.466 -3.370 -2.899 1.00 0.00 N ATOM 319 CA VAL A 23 5.434 -2.708 -3.685 1.00 0.00 C ATOM 320 C VAL A 23 5.275 -1.230 -3.300 1.00 0.00 C ATOM 321 O VAL A 23 5.361 -0.870 -2.125 1.00 0.00 O ATOM 322 CB VAL A 23 4.099 -3.471 -3.542 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.821 -3.801 -2.086 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.941 -2.695 -4.154 1.00 0.00 C ATOM 0 H VAL A 23 6.200 -3.565 -1.934 1.00 0.00 H new ATOM 0 HA VAL A 23 5.741 -2.724 -4.731 1.00 0.00 H new ATOM 0 HB VAL A 23 4.193 -4.406 -4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.876 -4.338 -2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.625 -4.423 -1.694 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.762 -2.878 -1.509 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.019 -3.263 -4.034 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.842 -1.733 -3.652 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.132 -2.533 -5.215 1.00 0.00 H new ATOM 334 N THR A 24 5.041 -0.387 -4.304 1.00 0.00 N ATOM 335 CA THR A 24 4.898 1.053 -4.110 1.00 0.00 C ATOM 336 C THR A 24 3.482 1.421 -3.691 1.00 0.00 C ATOM 337 O THR A 24 2.515 1.121 -4.395 1.00 0.00 O ATOM 338 CB THR A 24 5.196 1.806 -5.422 1.00 0.00 C ATOM 339 OG1 THR A 24 6.542 1.575 -5.828 1.00 0.00 O ATOM 340 CG2 THR A 24 4.950 3.302 -5.277 1.00 0.00 C ATOM 0 H THR A 24 4.945 -0.684 -5.275 1.00 0.00 H new ATOM 0 HA THR A 24 5.603 1.336 -3.328 1.00 0.00 H new ATOM 0 HB THR A 24 4.516 1.424 -6.184 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.719 2.057 -6.663 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.170 3.800 -6.221 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.907 3.475 -5.010 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.596 3.703 -4.496 1.00 0.00 H new ATOM 348 N TYR A 25 3.369 2.075 -2.544 1.00 0.00 N ATOM 349 CA TYR A 25 2.086 2.526 -2.060 1.00 0.00 C ATOM 350 C TYR A 25 1.962 4.044 -2.087 1.00 0.00 C ATOM 351 O TYR A 25 2.886 4.770 -1.721 1.00 0.00 O ATOM 352 CB TYR A 25 1.861 1.984 -0.661 1.00 0.00 C ATOM 353 CG TYR A 25 1.562 0.513 -0.677 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.413 0.040 -1.287 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.440 -0.402 -0.130 1.00 0.00 C ATOM 356 CE1 TYR A 25 0.137 -1.305 -1.344 1.00 0.00 C ATOM 357 CE2 TYR A 25 2.175 -1.753 -0.190 1.00 0.00 C ATOM 358 CZ TYR A 25 1.022 -2.197 -0.799 1.00 0.00 C ATOM 359 OH TYR A 25 0.760 -3.542 -0.867 1.00 0.00 O ATOM 0 H TYR A 25 4.155 2.302 -1.935 1.00 0.00 H new ATOM 0 HA TYR A 25 1.314 2.143 -2.727 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.746 2.169 -0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.035 2.518 -0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.280 0.742 -1.727 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.343 -0.055 0.350 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.770 -1.656 -1.814 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.869 -2.461 0.239 1.00 0.00 H new ATOM 0 HH TYR A 25 0.692 -3.815 -1.806 1.00 0.00 H new ATOM 369 N SER A 26 0.794 4.490 -2.541 1.00 0.00 N ATOM 370 CA SER A 26 0.500 5.903 -2.755 1.00 0.00 C ATOM 371 C SER A 26 0.364 6.676 -1.441 1.00 0.00 C ATOM 372 O SER A 26 0.792 7.825 -1.347 1.00 0.00 O ATOM 373 CB SER A 26 -0.785 6.030 -3.575 1.00 0.00 C ATOM 374 OG SER A 26 -0.637 5.420 -4.849 1.00 0.00 O ATOM 0 H SER A 26 0.016 3.873 -2.773 1.00 0.00 H new ATOM 0 HA SER A 26 1.339 6.342 -3.296 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.611 5.564 -3.038 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.039 7.083 -3.699 1.00 0.00 H new ATOM 0 HG SER A 26 -1.471 5.512 -5.355 1.00 0.00 H new ATOM 380 N ASN A 27 -0.248 6.048 -0.443 1.00 0.00 N ATOM 381 CA ASN A 27 -0.444 6.667 0.862 1.00 0.00 C ATOM 382 C ASN A 27 -1.024 5.621 1.814 1.00 0.00 C ATOM 383 O ASN A 27 -1.298 4.500 1.381 1.00 0.00 O ATOM 384 CB ASN A 27 -1.349 7.918 0.766 1.00 0.00 C ATOM 385 CG ASN A 27 -2.830 7.601 0.717 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.474 7.438 1.759 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.396 7.573 -0.478 1.00 0.00 N ATOM 0 H ASN A 27 -0.620 5.101 -0.515 1.00 0.00 H new ATOM 0 HA ASN A 27 0.514 7.014 1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.153 8.563 1.623 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.078 8.483 -0.126 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.400 7.412 -0.563 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.829 7.712 -1.314 1.00 0.00 H new ATOM 394 N PRO A 28 -1.202 5.949 3.114 1.00 0.00 N ATOM 395 CA PRO A 28 -1.691 4.995 4.118 1.00 0.00 C ATOM 396 C PRO A 28 -2.906 4.163 3.683 1.00 0.00 C ATOM 397 O PRO A 28 -2.931 2.962 3.935 1.00 0.00 O ATOM 398 CB PRO A 28 -2.060 5.893 5.294 1.00 0.00 C ATOM 399 CG PRO A 28 -1.113 7.033 5.201 1.00 0.00 C ATOM 400 CD PRO A 28 -0.873 7.254 3.732 1.00 0.00 C ATOM 0 HA PRO A 28 -0.933 4.241 4.330 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.095 6.230 5.227 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.956 5.367 6.243 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.530 7.926 5.667 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.181 6.809 5.719 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.504 8.051 3.340 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.160 7.540 3.535 1.00 0.00 H new ATOM 408 N CYS A 29 -3.897 4.773 3.016 1.00 0.00 N ATOM 409 CA CYS A 29 -5.102 4.024 2.637 1.00 0.00 C ATOM 410 C CYS A 29 -4.769 2.913 1.661 1.00 0.00 C ATOM 411 O CYS A 29 -5.375 1.848 1.684 1.00 0.00 O ATOM 412 CB CYS A 29 -6.202 4.930 2.053 1.00 0.00 C ATOM 413 SG CYS A 29 -5.722 6.025 0.660 1.00 0.00 S ATOM 0 H CYS A 29 -3.890 5.754 2.735 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.493 3.586 3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.022 4.295 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.590 5.555 2.858 1.00 0.00 H new ATOM 418 N ASN A 30 -3.787 3.167 0.824 1.00 0.00 N ATOM 419 CA ASN A 30 -3.398 2.230 -0.206 1.00 0.00 C ATOM 420 C ASN A 30 -2.787 0.979 0.416 1.00 0.00 C ATOM 421 O ASN A 30 -3.174 -0.144 0.082 1.00 0.00 O ATOM 422 CB ASN A 30 -2.420 2.925 -1.161 1.00 0.00 C ATOM 423 CG ASN A 30 -1.907 2.049 -2.284 1.00 0.00 C ATOM 424 OD1 ASN A 30 -0.858 2.326 -2.856 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.620 0.987 -2.599 1.00 0.00 N ATOM 0 H ASN A 30 -3.237 4.026 0.838 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.273 1.910 -0.772 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.912 3.796 -1.593 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.570 3.291 -0.586 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.304 0.363 -3.341 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.488 0.789 -2.101 1.00 0.00 H new ATOM 432 N PHE A 31 -1.873 1.185 1.359 1.00 0.00 N ATOM 433 CA PHE A 31 -1.281 0.084 2.091 1.00 0.00 C ATOM 434 C PHE A 31 -2.339 -0.586 2.953 1.00 0.00 C ATOM 435 O PHE A 31 -2.478 -1.798 2.945 1.00 0.00 O ATOM 436 CB PHE A 31 -0.118 0.586 2.963 1.00 0.00 C ATOM 437 CG PHE A 31 0.540 -0.488 3.796 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.073 -0.778 5.071 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.626 -1.203 3.311 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.670 -1.759 5.838 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.225 -2.185 4.075 1.00 0.00 C ATOM 442 CZ PHE A 31 1.749 -2.461 5.339 1.00 0.00 C ATOM 0 H PHE A 31 -1.530 2.106 1.630 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.888 -0.644 1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.634 1.042 2.319 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.487 1.369 3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.768 -0.229 5.468 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.007 -0.989 2.324 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.293 -1.977 6.827 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.066 -2.737 3.682 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.220 -3.226 5.939 1.00 0.00 H new ATOM 452 N SER A 32 -3.107 0.229 3.667 1.00 0.00 N ATOM 453 CA SER A 32 -4.096 -0.274 4.608 1.00 0.00 C ATOM 454 C SER A 32 -5.147 -1.127 3.908 1.00 0.00 C ATOM 455 O SER A 32 -5.394 -2.262 4.317 1.00 0.00 O ATOM 456 CB SER A 32 -4.759 0.901 5.340 1.00 0.00 C ATOM 457 OG SER A 32 -5.768 0.458 6.234 1.00 0.00 O ATOM 0 H SER A 32 -3.062 1.246 3.610 1.00 0.00 H new ATOM 0 HA SER A 32 -3.587 -0.909 5.333 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.003 1.460 5.892 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.193 1.586 4.611 1.00 0.00 H new ATOM 0 HG SER A 32 -6.168 1.231 6.684 1.00 0.00 H new ATOM 463 N ALA A 33 -5.736 -0.601 2.833 1.00 0.00 N ATOM 464 CA ALA A 33 -6.814 -1.302 2.148 1.00 0.00 C ATOM 465 C ALA A 33 -6.309 -2.549 1.448 1.00 0.00 C ATOM 466 O ALA A 33 -6.867 -3.633 1.623 1.00 0.00 O ATOM 467 CB ALA A 33 -7.507 -0.385 1.148 1.00 0.00 C ATOM 0 H ALA A 33 -5.486 0.299 2.424 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.536 -1.607 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.308 -0.930 0.649 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.925 0.475 1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.785 -0.043 0.407 1.00 0.00 H new ATOM 473 N GLN A 34 -5.213 -2.420 0.711 1.00 0.00 N ATOM 474 CA GLN A 34 -4.701 -3.543 -0.056 1.00 0.00 C ATOM 475 C GLN A 34 -4.232 -4.649 0.880 1.00 0.00 C ATOM 476 O GLN A 34 -4.331 -5.831 0.571 1.00 0.00 O ATOM 477 CB GLN A 34 -3.581 -3.088 -0.998 1.00 0.00 C ATOM 478 CG GLN A 34 -2.954 -4.213 -1.803 1.00 0.00 C ATOM 479 CD GLN A 34 -2.337 -3.730 -3.099 1.00 0.00 C ATOM 480 OE1 GLN A 34 -1.913 -2.579 -3.212 1.00 0.00 O ATOM 481 NE2 GLN A 34 -2.276 -4.606 -4.088 1.00 0.00 N ATOM 0 H GLN A 34 -4.669 -1.561 0.630 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.504 -3.945 -0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.979 -2.342 -1.685 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.804 -2.598 -0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.188 -4.702 -1.201 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.713 -4.963 -2.024 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.638 -5.550 -3.956 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.867 -4.337 -4.983 1.00 0.00 H new ATOM 490 N GLN A 35 -3.756 -4.255 2.044 1.00 0.00 N ATOM 491 CA GLN A 35 -3.255 -5.206 3.020 1.00 0.00 C ATOM 492 C GLN A 35 -4.391 -5.893 3.768 1.00 0.00 C ATOM 493 O GLN A 35 -4.382 -7.108 3.936 1.00 0.00 O ATOM 494 CB GLN A 35 -2.311 -4.504 3.994 1.00 0.00 C ATOM 495 CG GLN A 35 -0.833 -4.483 3.585 1.00 0.00 C ATOM 496 CD GLN A 35 -0.549 -4.310 2.107 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.254 -4.789 1.230 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.508 -3.594 1.833 1.00 0.00 N ATOM 0 H GLN A 35 -3.705 -3.280 2.339 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.704 -5.981 2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.649 -3.476 4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.394 -4.990 4.966 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.340 -3.675 4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.373 -5.414 3.915 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.074 -3.210 2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.768 -3.419 0.862 1.00 0.00 H new ATOM 507 N GLU A 36 -5.386 -5.124 4.195 1.00 0.00 N ATOM 508 CA GLU A 36 -6.473 -5.682 4.993 1.00 0.00 C ATOM 509 C GLU A 36 -7.291 -6.686 4.189 1.00 0.00 C ATOM 510 O GLU A 36 -7.733 -7.704 4.727 1.00 0.00 O ATOM 511 CB GLU A 36 -7.387 -4.580 5.553 1.00 0.00 C ATOM 512 CG GLU A 36 -8.127 -3.767 4.499 1.00 0.00 C ATOM 513 CD GLU A 36 -9.125 -2.807 5.110 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.733 -1.671 5.451 1.00 0.00 O ATOM 515 OE2 GLU A 36 -10.303 -3.185 5.263 1.00 0.00 O ATOM 0 H GLU A 36 -5.464 -4.125 4.006 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.016 -6.204 5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.119 -5.038 6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.786 -3.902 6.159 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.406 -3.207 3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.646 -4.443 3.820 1.00 0.00 H new ATOM 523 N GLN A 37 -7.482 -6.419 2.902 1.00 0.00 N ATOM 524 CA GLN A 37 -8.320 -7.286 2.085 1.00 0.00 C ATOM 525 C GLN A 37 -7.490 -8.288 1.273 1.00 0.00 C ATOM 526 O GLN A 37 -7.914 -9.429 1.081 1.00 0.00 O ATOM 527 CB GLN A 37 -9.199 -6.440 1.160 1.00 0.00 C ATOM 528 CG GLN A 37 -8.419 -5.682 0.104 1.00 0.00 C ATOM 529 CD GLN A 37 -9.132 -4.442 -0.395 1.00 0.00 C ATOM 530 OE1 GLN A 37 -8.357 -3.436 -0.761 1.00 0.00 O flip ATOM 531 NE2 GLN A 37 -10.357 -4.381 -0.438 1.00 0.00 N flip ATOM 0 H GLN A 37 -7.076 -5.624 2.409 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.955 -7.865 2.756 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.923 -7.089 0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.765 -5.729 1.762 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.451 -5.395 0.514 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.225 -6.345 -0.739 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.918 -5.181 -0.146 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.814 -3.530 -0.766 1.00 0.00 H new ATOM 540 N CYS A 38 -6.301 -7.886 0.831 1.00 0.00 N ATOM 541 CA CYS A 38 -5.538 -8.700 -0.114 1.00 0.00 C ATOM 542 C CYS A 38 -4.311 -9.354 0.526 1.00 0.00 C ATOM 543 O CYS A 38 -4.273 -10.575 0.668 1.00 0.00 O ATOM 544 CB CYS A 38 -5.142 -7.862 -1.331 1.00 0.00 C ATOM 545 SG CYS A 38 -6.567 -7.104 -2.181 1.00 0.00 S ATOM 0 H CYS A 38 -5.849 -7.014 1.107 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.186 -9.515 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.457 -7.076 -1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.600 -8.492 -2.036 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.147 -6.410 -3.197 1.00 0.00 H new ATOM 550 N ASP A 39 -3.312 -8.568 0.918 1.00 0.00 N ATOM 551 CA ASP A 39 -2.084 -9.147 1.469 1.00 0.00 C ATOM 552 C ASP A 39 -1.792 -8.591 2.858 1.00 0.00 C ATOM 553 O ASP A 39 -1.060 -7.614 3.009 1.00 0.00 O ATOM 554 CB ASP A 39 -0.886 -8.888 0.554 1.00 0.00 C ATOM 555 CG ASP A 39 0.210 -9.915 0.755 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.546 -10.620 -0.222 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.721 -10.050 1.887 1.00 0.00 O ATOM 0 H ASP A 39 -3.323 -7.549 0.868 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.242 -10.223 1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.213 -8.904 -0.486 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.490 -7.891 0.748 1.00 0.00 H new ATOM 563 N PRO A 40 -2.370 -9.214 3.893 1.00 0.00 N ATOM 564 CA PRO A 40 -2.213 -8.772 5.282 1.00 0.00 C ATOM 565 C PRO A 40 -0.834 -9.084 5.858 1.00 0.00 C ATOM 566 O PRO A 40 -0.475 -8.599 6.933 1.00 0.00 O ATOM 567 CB PRO A 40 -3.295 -9.559 6.023 1.00 0.00 C ATOM 568 CG PRO A 40 -3.474 -10.800 5.222 1.00 0.00 C ATOM 569 CD PRO A 40 -3.231 -10.411 3.789 1.00 0.00 C ATOM 0 HA PRO A 40 -2.307 -7.690 5.373 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.990 -9.787 7.044 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.224 -8.992 6.087 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.774 -11.573 5.540 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.478 -11.206 5.351 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.740 -11.211 3.235 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.164 -10.190 3.270 1.00 0.00 H new ATOM 577 N ASN A 41 -0.073 -9.904 5.149 1.00 0.00 N ATOM 578 CA ASN A 41 1.143 -10.489 5.705 1.00 0.00 C ATOM 579 C ASN A 41 2.366 -9.592 5.549 1.00 0.00 C ATOM 580 O ASN A 41 3.401 -9.848 6.165 1.00 0.00 O ATOM 581 CB ASN A 41 1.416 -11.849 5.062 1.00 0.00 C ATOM 582 CG ASN A 41 0.345 -12.875 5.383 1.00 0.00 C ATOM 583 OD1 ASN A 41 -0.254 -12.773 6.562 1.00 0.00 O flip ATOM 584 ND2 ASN A 41 0.059 -13.755 4.576 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.274 -10.181 4.188 1.00 0.00 H new ATOM 0 HA ASN A 41 0.968 -10.607 6.774 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.485 -11.728 3.981 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.382 -12.220 5.403 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.542 -13.801 3.679 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.662 -14.440 4.803 1.00 0.00 H new ATOM 591 N ILE A 42 2.272 -8.545 4.739 1.00 0.00 N ATOM 592 CA ILE A 42 3.415 -7.656 4.573 1.00 0.00 C ATOM 593 C ILE A 42 3.331 -6.473 5.528 1.00 0.00 C ATOM 594 O ILE A 42 2.262 -6.128 6.032 1.00 0.00 O ATOM 595 CB ILE A 42 3.582 -7.124 3.131 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.572 -6.030 2.829 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.447 -8.247 2.117 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.748 -5.410 1.462 1.00 0.00 C ATOM 0 H ILE A 42 1.442 -8.295 4.201 1.00 0.00 H new ATOM 0 HA ILE A 42 4.289 -8.266 4.802 1.00 0.00 H new ATOM 0 HB ILE A 42 4.584 -6.702 3.054 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.566 -6.443 2.905 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.655 -5.251 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.569 -7.845 1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.214 -8.999 2.303 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.461 -8.704 2.209 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.994 -4.637 1.313 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.741 -4.967 1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.636 -6.178 0.697 1.00 0.00 H new ATOM 610 N THR A 43 4.472 -5.863 5.767 1.00 0.00 N ATOM 611 CA THR A 43 4.570 -4.710 6.641 1.00 0.00 C ATOM 612 C THR A 43 5.143 -3.535 5.864 1.00 0.00 C ATOM 613 O THR A 43 5.600 -3.709 4.735 1.00 0.00 O ATOM 614 CB THR A 43 5.468 -5.019 7.854 1.00 0.00 C ATOM 615 OG1 THR A 43 6.739 -5.506 7.408 1.00 0.00 O ATOM 616 CG2 THR A 43 4.812 -6.050 8.764 1.00 0.00 C ATOM 0 H THR A 43 5.361 -6.152 5.360 1.00 0.00 H new ATOM 0 HA THR A 43 3.573 -4.461 7.005 1.00 0.00 H new ATOM 0 HB THR A 43 5.610 -4.098 8.420 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.306 -5.699 8.184 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.464 -6.253 9.614 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.858 -5.664 9.123 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.644 -6.972 8.207 1.00 0.00 H new ATOM 624 N ILE A 44 5.079 -2.337 6.426 1.00 0.00 N ATOM 625 CA ILE A 44 5.710 -1.191 5.793 1.00 0.00 C ATOM 626 C ILE A 44 7.224 -1.350 5.862 1.00 0.00 C ATOM 627 O ILE A 44 7.799 -1.452 6.945 1.00 0.00 O ATOM 628 CB ILE A 44 5.303 0.141 6.461 1.00 0.00 C ATOM 629 CG1 ILE A 44 3.787 0.332 6.388 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.020 1.312 5.798 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.297 1.612 7.037 1.00 0.00 C ATOM 0 H ILE A 44 4.604 -2.135 7.306 1.00 0.00 H new ATOM 0 HA ILE A 44 5.374 -1.156 4.757 1.00 0.00 H new ATOM 0 HB ILE A 44 5.598 0.106 7.510 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.480 0.326 5.342 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.300 -0.517 6.868 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.721 2.242 6.281 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.098 1.182 5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.754 1.350 4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.213 1.675 6.944 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.572 1.613 8.092 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.754 2.469 6.542 1.00 0.00 H new ATOM 643 N ALA A 45 7.856 -1.386 4.695 1.00 0.00 N ATOM 644 CA ALA A 45 9.294 -1.593 4.608 1.00 0.00 C ATOM 645 C ALA A 45 10.043 -0.285 4.814 1.00 0.00 C ATOM 646 O ALA A 45 10.957 -0.205 5.632 1.00 0.00 O ATOM 647 CB ALA A 45 9.659 -2.210 3.266 1.00 0.00 C ATOM 0 H ALA A 45 7.392 -1.274 3.794 1.00 0.00 H new ATOM 0 HA ALA A 45 9.589 -2.281 5.400 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.738 -2.359 3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.155 -3.170 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.347 -1.543 2.462 1.00 0.00 H new ATOM 653 N HIS A 46 9.647 0.738 4.071 1.00 0.00 N ATOM 654 CA HIS A 46 10.242 2.061 4.208 1.00 0.00 C ATOM 655 C HIS A 46 9.337 3.108 3.587 1.00 0.00 C ATOM 656 O HIS A 46 8.483 2.783 2.761 1.00 0.00 O ATOM 657 CB HIS A 46 11.638 2.127 3.563 1.00 0.00 C ATOM 658 CG HIS A 46 11.660 1.968 2.069 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.574 3.032 1.196 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.784 0.862 1.295 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.642 2.588 -0.046 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.773 1.275 -0.017 1.00 0.00 N ATOM 0 H HIS A 46 8.914 0.678 3.365 1.00 0.00 H new ATOM 0 HA HIS A 46 10.355 2.263 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.093 3.084 3.817 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.262 1.350 4.004 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.473 4.010 1.467 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.875 -0.156 1.644 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.598 3.197 -0.937 1.00 0.00 H new ATOM 0 HE2 HIS A 46 11.853 0.667 -0.832 1.00 0.00 H new ATOM 671 N MET A 47 9.517 4.355 3.997 1.00 0.00 N ATOM 672 CA MET A 47 8.787 5.460 3.400 1.00 0.00 C ATOM 673 C MET A 47 9.395 5.804 2.053 1.00 0.00 C ATOM 674 O MET A 47 10.601 5.639 1.843 1.00 0.00 O ATOM 675 CB MET A 47 8.788 6.690 4.311 1.00 0.00 C ATOM 676 CG MET A 47 8.033 6.491 5.614 1.00 0.00 C ATOM 677 SD MET A 47 7.872 8.017 6.562 1.00 0.00 S ATOM 678 CE MET A 47 6.923 9.025 5.424 1.00 0.00 C ATOM 0 H MET A 47 10.162 4.625 4.740 1.00 0.00 H new ATOM 0 HA MET A 47 7.751 5.151 3.264 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.819 6.961 4.538 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.348 7.529 3.772 1.00 0.00 H new ATOM 0 HG2 MET A 47 7.041 6.095 5.398 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.549 5.745 6.218 1.00 0.00 H new ATOM 0 HE1 MET A 47 6.144 9.557 5.971 1.00 0.00 H new ATOM 0 HE2 MET A 47 7.582 9.745 4.939 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.464 8.387 4.668 1.00 0.00 H new ATOM 688 N GLY A 48 8.566 6.272 1.147 1.00 0.00 N ATOM 689 CA GLY A 48 9.011 6.532 -0.200 1.00 0.00 C ATOM 690 C GLY A 48 8.551 5.445 -1.142 1.00 0.00 C ATOM 691 O GLY A 48 8.370 4.297 -0.727 1.00 0.00 O ATOM 0 H GLY A 48 7.582 6.479 1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.625 7.495 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.099 6.600 -0.221 1.00 0.00 H new ATOM 695 N GLU A 49 8.351 5.797 -2.399 1.00 0.00 N ATOM 696 CA GLU A 49 7.874 4.845 -3.391 1.00 0.00 C ATOM 697 C GLU A 49 8.958 3.824 -3.737 1.00 0.00 C ATOM 698 O GLU A 49 10.154 4.124 -3.681 1.00 0.00 O ATOM 699 CB GLU A 49 7.378 5.563 -4.655 1.00 0.00 C ATOM 700 CG GLU A 49 8.369 6.547 -5.264 1.00 0.00 C ATOM 701 CD GLU A 49 8.365 7.894 -4.565 1.00 0.00 C ATOM 702 OE1 GLU A 49 9.176 8.090 -3.636 1.00 0.00 O ATOM 703 OE2 GLU A 49 7.561 8.763 -4.949 1.00 0.00 O ATOM 0 H GLU A 49 8.511 6.737 -2.760 1.00 0.00 H new ATOM 0 HA GLU A 49 7.030 4.309 -2.957 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.125 4.814 -5.405 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.459 6.097 -4.415 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.372 6.122 -5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.132 6.689 -6.318 1.00 0.00 H new ATOM 711 N CYS A 50 8.527 2.617 -4.076 1.00 0.00 N ATOM 712 CA CYS A 50 9.436 1.524 -4.394 1.00 0.00 C ATOM 713 C CYS A 50 9.508 1.303 -5.901 1.00 0.00 C ATOM 714 O CYS A 50 10.054 2.177 -6.606 1.00 0.00 O ATOM 715 CB CYS A 50 8.980 0.245 -3.689 1.00 0.00 C ATOM 716 SG CYS A 50 10.008 -0.224 -2.259 1.00 0.00 S ATOM 0 H CYS A 50 7.540 2.368 -4.138 1.00 0.00 H new ATOM 0 HA CYS A 50 10.433 1.787 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.950 0.374 -3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.982 -0.574 -4.408 1.00 0.00 H new