USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 368 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 11 CYS SG : rot 129:sc= -46.1! USER MOD Set 1.2: A 13 CYS SG : rot -71:sc= -40.8! USER MOD Set 1.3: A 15 THR OG1 : rot 180:sc= -0.0987 USER MOD Set 1.4: A 23 TYR OH : rot 143:sc= -0.0561 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -29! C(o=-1.7e+02!,f=-2.4e+02!) USER MOD Set 1.6: A 37 CYS SG : rot 109:sc= -53.4! USER MOD Set 2.1: A 26 CYS SG : rot 79:sc= -58.2! USER MOD Set 2.2: A 29 CYS SG : rot -163:sc= -54! USER MOD Set 2.3: A 31 ASN : amide:sc= -5.76! C(o=-2.2e+02!,f=-4.1e+02!) USER MOD Set 2.4: A 33 TYR OH : rot 48:sc= -3.63! USER MOD Set 2.5: A 53 CYS SG : rot 133:sc= -53.7! USER MOD Set 2.6: A 56 CYS SG : rot -169:sc= -46.7! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -6.34! C(o=-6.3!,f=-7.8!) USER MOD Single : A 42 GLN :FLIP amide:sc= -2.31 F(o=-5.9!,f=-2.3) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.969 USER MOD Single : A 55 GLN : amide:sc= -0.015 K(o=-0.015,f=-1.3) USER MOD Single : B 3 THR OG1 : rot 120:sc= -1.96 USER MOD ----------------------------------------------------------------- ATOM 127 N TYR A 10 0.305 6.648 -18.492 1.00 25.00 N ATOM 128 CA TYR A 10 0.363 5.297 -17.957 1.00 25.00 C ATOM 129 C TYR A 10 0.798 4.268 -19.009 1.00 25.00 C ATOM 130 O TYR A 10 1.916 4.302 -19.523 1.00 25.00 O ATOM 131 CB TYR A 10 -1.034 4.958 -17.431 1.00 25.00 C ATOM 132 CG TYR A 10 -1.622 6.186 -16.759 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.850 6.961 -15.879 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.946 6.547 -17.010 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.400 8.082 -15.259 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.487 7.677 -16.390 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.718 8.443 -15.517 1.00 25.00 C ATOM 138 OH TYR A 10 -3.264 9.551 -14.903 1.00 25.00 O ATOM 0 HA TYR A 10 1.110 5.256 -17.164 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.676 4.634 -18.250 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.979 4.131 -16.723 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.176 6.687 -15.681 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.551 5.955 -17.681 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.802 8.670 -14.578 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.510 7.959 -16.590 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.193 9.662 -15.194 1.00 25.00 H new ATOM 148 N CYS A 11 -0.109 3.344 -19.278 1.00 16.66 N ATOM 149 CA CYS A 11 0.093 2.249 -20.213 1.00 16.66 C ATOM 150 C CYS A 11 0.951 2.620 -21.403 1.00 16.66 C ATOM 151 O CYS A 11 0.676 3.556 -22.155 1.00 16.66 O ATOM 152 CB CYS A 11 -1.291 1.793 -20.683 1.00 16.66 C ATOM 153 SG CYS A 11 -1.224 0.809 -22.234 1.00 16.66 S ATOM 0 H CYS A 11 -1.031 3.334 -18.841 1.00 16.66 H new ATOM 0 HA CYS A 11 0.634 1.453 -19.701 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.758 1.197 -19.899 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.924 2.667 -20.839 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.893 -0.295 -22.077 1.00 16.66 H new ATOM 158 N ILE A 12 1.995 1.817 -21.547 1.00 16.66 N ATOM 159 CA ILE A 12 2.953 1.943 -22.620 1.00 16.66 C ATOM 160 C ILE A 12 2.224 1.889 -23.956 1.00 16.66 C ATOM 161 O ILE A 12 2.809 2.099 -25.018 1.00 16.66 O ATOM 162 CB ILE A 12 3.944 0.777 -22.477 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.257 -0.537 -22.887 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.360 0.666 -21.000 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.259 -1.693 -22.848 1.00 50.00 C ATOM 0 H ILE A 12 2.198 1.049 -20.907 1.00 16.66 H new ATOM 0 HA ILE A 12 3.488 2.892 -22.576 1.00 16.66 H new ATOM 0 HB ILE A 12 4.812 0.954 -23.112 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.424 -0.745 -22.215 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.841 -0.441 -23.890 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.064 -0.158 -20.881 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.833 1.596 -20.684 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.478 0.481 -20.387 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.760 -2.617 -23.140 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.077 -1.489 -23.538 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.654 -1.798 -21.838 1.00 50.00 H new ATOM 177 N CYS A 13 0.932 1.595 -23.871 1.00 16.66 N ATOM 178 CA CYS A 13 0.077 1.492 -25.043 1.00 16.66 C ATOM 179 C CYS A 13 -0.324 2.883 -25.544 1.00 16.66 C ATOM 180 O CYS A 13 -0.749 3.031 -26.685 1.00 16.66 O ATOM 181 CB CYS A 13 -1.179 0.666 -24.704 1.00 16.66 C ATOM 182 SG CYS A 13 -1.294 0.404 -22.886 1.00 16.66 S ATOM 0 H CYS A 13 0.450 1.422 -22.989 1.00 16.66 H new ATOM 0 HA CYS A 13 0.632 0.990 -25.836 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -2.070 1.182 -25.062 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -1.140 -0.296 -25.216 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.370 -0.429 -22.508 1.00 16.66 H new ATOM 187 N LYS A 14 -0.160 3.891 -24.680 1.00 16.66 N ATOM 188 CA LYS A 14 -0.479 5.286 -25.019 1.00 16.66 C ATOM 189 C LYS A 14 -1.932 5.652 -24.679 1.00 16.66 C ATOM 190 O LYS A 14 -2.568 6.429 -25.391 1.00 16.66 O ATOM 191 CB LYS A 14 -0.177 5.561 -26.509 1.00 25.00 C ATOM 192 CG LYS A 14 -1.434 5.391 -27.380 1.00 25.00 C ATOM 193 CD LYS A 14 -1.024 4.999 -28.803 1.00 25.00 C ATOM 194 CE LYS A 14 -2.274 4.861 -29.683 1.00 25.00 C ATOM 195 NZ LYS A 14 -2.021 5.500 -31.004 1.00 25.00 N ATOM 0 H LYS A 14 0.195 3.766 -23.732 1.00 16.66 H new ATOM 0 HA LYS A 14 0.159 5.923 -24.406 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.211 6.573 -26.622 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.601 4.881 -26.855 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -2.083 4.626 -26.954 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -2.005 6.320 -27.398 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -0.356 5.753 -29.220 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -0.473 4.058 -28.787 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.523 3.808 -29.817 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -3.129 5.331 -29.197 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -2.867 5.408 -31.602 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.803 6.507 -30.866 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -1.216 5.032 -31.468 1.00 25.00 H new ATOM 208 N THR A 15 -2.448 5.119 -23.570 1.00 25.00 N ATOM 209 CA THR A 15 -3.820 5.428 -23.152 1.00 25.00 C ATOM 210 C THR A 15 -3.851 5.920 -21.691 1.00 25.00 C ATOM 211 O THR A 15 -3.335 5.249 -20.800 1.00 25.00 O ATOM 212 CB THR A 15 -4.697 4.176 -23.295 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.098 3.292 -24.233 1.00 50.00 O ATOM 214 CG2 THR A 15 -6.094 4.563 -23.788 1.00 50.00 C ATOM 0 H THR A 15 -1.947 4.481 -22.952 1.00 25.00 H new ATOM 0 HA THR A 15 -4.206 6.222 -23.791 1.00 25.00 H new ATOM 0 HB THR A 15 -4.785 3.688 -22.324 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.653 2.490 -24.327 1.00 50.00 H new ATOM 0 HG21 THR A 15 -6.707 3.667 -23.886 1.00 50.00 H new ATOM 0 HG22 THR A 15 -6.557 5.243 -23.073 1.00 50.00 H new ATOM 0 HG23 THR A 15 -6.014 5.055 -24.757 1.00 50.00 H new ATOM 222 N PRO A 16 -4.446 7.069 -21.432 1.00 50.00 N ATOM 223 CA PRO A 16 -4.537 7.636 -20.046 1.00 50.00 C ATOM 224 C PRO A 16 -5.425 6.790 -19.131 1.00 50.00 C ATOM 225 O PRO A 16 -5.680 5.620 -19.421 1.00 50.00 O ATOM 226 CB PRO A 16 -5.117 9.041 -20.252 1.00 50.00 C ATOM 227 CG PRO A 16 -5.796 9.007 -21.580 1.00 50.00 C ATOM 228 CD PRO A 16 -5.088 7.948 -22.422 1.00 50.00 C ATOM 0 HA PRO A 16 -3.567 7.652 -19.549 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -5.821 9.294 -19.459 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -4.331 9.796 -20.234 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -6.853 8.765 -21.466 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -5.743 9.982 -22.064 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -5.793 7.398 -23.045 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -4.354 8.397 -23.091 1.00 50.00 H new ATOM 236 N TYR A 17 -5.872 7.366 -18.010 1.00 25.00 N ATOM 237 CA TYR A 17 -6.691 6.614 -17.071 1.00 25.00 C ATOM 238 C TYR A 17 -8.108 6.465 -17.565 1.00 25.00 C ATOM 239 O TYR A 17 -8.766 7.433 -17.946 1.00 25.00 O ATOM 240 CB TYR A 17 -6.758 7.283 -15.688 1.00 25.00 C ATOM 241 CG TYR A 17 -7.042 6.267 -14.584 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.229 4.899 -14.861 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.096 6.706 -13.259 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.471 3.996 -13.819 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.339 5.794 -12.225 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.526 4.443 -12.502 1.00 50.00 C ATOM 247 OH TYR A 17 -7.765 3.552 -11.477 1.00 50.00 O ATOM 0 H TYR A 17 -5.682 8.331 -17.740 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.211 5.639 -16.987 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.815 7.790 -15.483 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.536 8.046 -15.690 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.186 4.545 -15.881 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.950 7.752 -13.032 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.616 2.948 -14.038 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.382 6.142 -11.203 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.770 4.031 -10.622 1.00 50.00 H new ATOM 257 N ASP A 18 -8.573 5.246 -17.497 1.00 25.00 N ATOM 258 CA ASP A 18 -9.926 4.919 -17.871 1.00 25.00 C ATOM 259 C ASP A 18 -10.444 3.892 -16.883 1.00 25.00 C ATOM 260 O ASP A 18 -9.946 2.769 -16.831 1.00 25.00 O ATOM 261 CB ASP A 18 -9.957 4.376 -19.297 1.00 50.00 C ATOM 262 CG ASP A 18 -9.889 5.523 -20.299 1.00 50.00 C ATOM 263 OD1 ASP A 18 -9.918 6.664 -19.869 1.00 50.00 O ATOM 264 OD2 ASP A 18 -9.809 5.246 -21.485 1.00 50.00 O ATOM 0 H ASP A 18 -8.023 4.448 -17.180 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.560 5.805 -17.845 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.119 3.697 -19.453 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -10.868 3.799 -19.455 1.00 50.00 H new ATOM 270 N GLU A 19 -11.423 4.283 -16.075 1.00 25.00 N ATOM 271 CA GLU A 19 -11.971 3.378 -15.072 1.00 25.00 C ATOM 272 C GLU A 19 -12.435 2.084 -15.730 1.00 25.00 C ATOM 273 O GLU A 19 -13.031 1.219 -15.086 1.00 25.00 O ATOM 274 CB GLU A 19 -13.140 4.040 -14.344 1.00 50.00 C ATOM 275 CG GLU A 19 -12.649 5.291 -13.615 1.00 50.00 C ATOM 276 CD GLU A 19 -13.792 5.913 -12.820 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.915 5.470 -12.989 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.525 6.825 -12.053 1.00 50.00 O ATOM 0 H GLU A 19 -11.849 5.209 -16.094 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.190 3.147 -14.348 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.922 4.305 -15.056 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.581 3.342 -13.632 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.828 5.034 -12.946 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.260 6.012 -14.334 1.00 50.00 H new ATOM 286 N SER A 20 -12.124 1.958 -17.012 1.00 50.00 N ATOM 287 CA SER A 20 -12.468 0.765 -17.775 1.00 50.00 C ATOM 288 C SER A 20 -11.194 -0.022 -18.012 1.00 50.00 C ATOM 289 O SER A 20 -11.204 -1.117 -18.575 1.00 50.00 O ATOM 290 CB SER A 20 -13.095 1.158 -19.113 1.00 50.00 C ATOM 291 OG SER A 20 -13.873 0.073 -19.604 1.00 50.00 O ATOM 0 H SER A 20 -11.631 2.671 -17.549 1.00 50.00 H new ATOM 0 HA SER A 20 -13.190 0.162 -17.225 1.00 50.00 H new ATOM 0 HB2 SER A 20 -13.720 2.042 -18.989 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.316 1.416 -19.831 1.00 50.00 H new ATOM 0 HG SER A 20 -14.278 0.322 -20.461 1.00 50.00 H new ATOM 297 N LYS A 21 -10.098 0.575 -17.565 1.00 16.66 N ATOM 298 CA LYS A 21 -8.786 -0.001 -17.692 1.00 16.66 C ATOM 299 C LYS A 21 -8.207 -0.179 -16.314 1.00 16.66 C ATOM 300 O LYS A 21 -8.289 0.720 -15.478 1.00 16.66 O ATOM 301 CB LYS A 21 -7.920 0.944 -18.512 1.00 16.66 C ATOM 302 CG LYS A 21 -7.338 0.175 -19.686 1.00 16.66 C ATOM 303 CD LYS A 21 -8.460 -0.255 -20.650 1.00 25.00 C ATOM 304 CE LYS A 21 -8.336 0.511 -21.971 1.00 50.00 C ATOM 305 NZ LYS A 21 -9.595 0.358 -22.753 1.00 50.00 N ATOM 0 H LYS A 21 -10.105 1.483 -17.100 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.831 -0.969 -18.190 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.513 1.786 -18.868 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.120 1.355 -17.896 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.614 0.796 -20.213 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.802 -0.703 -19.325 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.401 -1.328 -20.835 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -9.433 -0.062 -20.198 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.142 1.566 -21.776 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -7.490 0.133 -22.545 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -9.512 0.878 -23.650 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -9.761 -0.650 -22.951 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -10.393 0.739 -22.205 1.00 50.00 H new ATOM 318 N PHE A 22 -7.639 -1.337 -16.069 1.00 16.66 N ATOM 319 CA PHE A 22 -7.067 -1.601 -14.773 1.00 16.66 C ATOM 320 C PHE A 22 -5.575 -1.675 -14.861 1.00 16.66 C ATOM 321 O PHE A 22 -5.009 -2.215 -15.808 1.00 16.66 O ATOM 322 CB PHE A 22 -7.604 -2.870 -14.222 1.00 16.66 C ATOM 323 CG PHE A 22 -7.120 -3.968 -15.100 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.767 -4.211 -16.305 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.991 -4.697 -14.739 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.295 -5.196 -17.159 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.504 -5.679 -15.591 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.157 -5.936 -16.809 1.00 16.66 C ATOM 0 H PHE A 22 -7.562 -2.101 -16.741 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.338 -0.782 -14.107 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.265 -3.019 -13.197 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.694 -2.849 -14.197 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.638 -3.633 -16.577 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.496 -4.500 -13.800 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.803 -5.393 -18.092 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.625 -6.244 -15.319 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.783 -6.701 -17.473 1.00 16.66 H new ATOM 338 N TYR A 23 -4.954 -1.058 -13.893 1.00 16.66 N ATOM 339 CA TYR A 23 -3.521 -0.957 -13.867 1.00 16.66 C ATOM 340 C TYR A 23 -2.819 -1.687 -12.754 1.00 16.66 C ATOM 341 O TYR A 23 -3.393 -2.224 -11.807 1.00 16.66 O ATOM 342 CB TYR A 23 -3.167 0.489 -13.725 1.00 16.66 C ATOM 343 CG TYR A 23 -3.865 1.237 -14.794 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.221 1.500 -14.671 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.158 1.686 -15.896 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.868 2.218 -15.653 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.806 2.405 -16.877 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.168 2.681 -16.762 1.00 50.00 C ATOM 349 OH TYR A 23 -5.817 3.400 -17.744 1.00 50.00 O ATOM 0 H TYR A 23 -5.424 -0.614 -13.104 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.187 -1.424 -14.794 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.464 0.860 -12.744 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.089 0.627 -13.805 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.767 1.144 -13.810 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.103 1.474 -15.987 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.924 2.422 -15.561 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.257 2.756 -17.738 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.221 4.099 -18.085 1.00 50.00 H new ATOM 359 N ILE A 24 -1.523 -1.603 -12.926 1.00 16.66 N ATOM 360 CA ILE A 24 -0.524 -2.150 -12.019 1.00 16.66 C ATOM 361 C ILE A 24 0.661 -1.181 -12.019 1.00 16.66 C ATOM 362 O ILE A 24 1.054 -0.705 -13.088 1.00 16.66 O ATOM 363 CB ILE A 24 -0.036 -3.539 -12.474 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.520 -3.450 -13.897 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.157 -4.589 -12.423 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.477 -2.753 -14.837 1.00 16.66 C ATOM 0 H ILE A 24 -1.111 -1.134 -13.732 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.961 -2.266 -11.027 1.00 16.66 H new ATOM 0 HB ILE A 24 0.747 -3.856 -11.785 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.462 -2.902 -13.889 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.737 -4.451 -14.269 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.768 -5.553 -12.752 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.527 -4.677 -11.402 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.972 -4.283 -13.079 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.056 -2.703 -15.841 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.409 -3.317 -14.862 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.673 -1.744 -14.476 1.00 16.66 H new ATOM 378 N GLY A 25 1.204 -0.856 -10.841 1.00 16.66 N ATOM 379 CA GLY A 25 2.314 0.099 -10.765 1.00 16.66 C ATOM 380 C GLY A 25 3.698 -0.563 -10.723 1.00 16.66 C ATOM 381 O GLY A 25 3.984 -1.396 -9.866 1.00 16.66 O ATOM 0 H GLY A 25 0.900 -1.232 -9.943 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.267 0.766 -11.626 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.190 0.717 -9.875 1.00 16.66 H new ATOM 385 N CYS A 26 4.557 -0.127 -11.648 1.00 16.66 N ATOM 386 CA CYS A 26 5.934 -0.592 -11.746 1.00 16.66 C ATOM 387 C CYS A 26 6.640 -0.389 -10.404 1.00 16.66 C ATOM 388 O CYS A 26 6.715 0.734 -9.906 1.00 16.66 O ATOM 389 CB CYS A 26 6.619 0.266 -12.821 1.00 16.66 C ATOM 390 SG CYS A 26 8.177 -0.528 -13.478 1.00 16.66 S ATOM 0 H CYS A 26 4.309 0.565 -12.355 1.00 16.66 H new ATOM 0 HA CYS A 26 5.974 -1.651 -12.003 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.925 0.434 -13.644 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.861 1.243 -12.403 1.00 16.66 H new ATOM 0 HG CYS A 26 7.864 -1.450 -14.340 1.00 16.66 H new ATOM 395 N ASP A 27 7.149 -1.465 -9.813 1.00 16.66 N ATOM 396 CA ASP A 27 7.831 -1.354 -8.525 1.00 16.66 C ATOM 397 C ASP A 27 8.952 -0.324 -8.592 1.00 16.66 C ATOM 398 O ASP A 27 9.221 0.378 -7.618 1.00 16.66 O ATOM 399 CB ASP A 27 8.406 -2.707 -8.109 1.00 25.00 C ATOM 400 CG ASP A 27 8.947 -2.627 -6.686 1.00 25.00 C ATOM 401 OD1 ASP A 27 8.746 -1.602 -6.053 1.00 25.00 O ATOM 402 OD2 ASP A 27 9.557 -3.588 -6.249 1.00 25.00 O ATOM 0 H ASP A 27 7.105 -2.409 -10.196 1.00 16.66 H new ATOM 0 HA ASP A 27 7.099 -1.030 -7.785 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.634 -3.474 -8.171 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.202 -2.999 -8.794 1.00 25.00 H new ATOM 408 N ARG A 28 9.609 -0.243 -9.746 1.00 16.66 N ATOM 409 CA ARG A 28 10.707 0.702 -9.929 1.00 16.66 C ATOM 410 C ARG A 28 10.296 1.834 -10.870 1.00 16.66 C ATOM 411 O ARG A 28 10.696 2.984 -10.682 1.00 16.66 O ATOM 412 CB ARG A 28 11.934 -0.041 -10.493 1.00 16.66 C ATOM 413 CG ARG A 28 12.485 0.682 -11.731 1.00 16.66 C ATOM 414 CD ARG A 28 13.692 -0.076 -12.278 1.00 50.00 C ATOM 415 NE ARG A 28 14.415 0.755 -13.232 1.00 50.00 N ATOM 416 CZ ARG A 28 15.222 1.730 -12.825 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.380 1.953 -11.548 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.854 2.463 -13.699 1.00 50.00 N ATOM 0 H ARG A 28 9.402 -0.816 -10.564 1.00 16.66 H new ATOM 0 HA ARG A 28 10.960 1.140 -8.964 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.709 -0.106 -9.729 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.658 -1.062 -10.755 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.712 0.753 -12.496 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.771 1.701 -11.471 1.00 16.66 H new ATOM 0 HD2 ARG A 28 14.353 -0.363 -11.460 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.365 -0.997 -12.761 1.00 50.00 H new ATOM 0 HE ARG A 28 14.300 0.585 -14.231 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.885 1.380 -10.865 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.999 2.700 -11.234 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.729 2.289 -14.696 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.473 3.211 -13.385 1.00 50.00 H new ATOM 431 N CYS A 29 9.514 1.499 -11.890 1.00 16.66 N ATOM 432 CA CYS A 29 9.074 2.475 -12.861 1.00 16.66 C ATOM 433 C CYS A 29 7.948 3.321 -12.283 1.00 16.66 C ATOM 434 O CYS A 29 7.475 4.271 -12.907 1.00 16.66 O ATOM 435 CB CYS A 29 8.605 1.714 -14.093 1.00 16.66 C ATOM 436 SG CYS A 29 8.559 -0.087 -13.680 1.00 16.66 S ATOM 0 H CYS A 29 9.174 0.552 -12.060 1.00 16.66 H new ATOM 0 HA CYS A 29 9.886 3.152 -13.126 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.617 2.059 -14.399 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.279 1.894 -14.930 1.00 16.66 H new ATOM 0 HG CYS A 29 8.516 -0.783 -14.777 1.00 16.66 H new ATOM 441 N GLN A 30 7.530 2.951 -11.080 1.00 16.66 N ATOM 442 CA GLN A 30 6.462 3.648 -10.378 1.00 16.66 C ATOM 443 C GLN A 30 5.388 4.169 -11.326 1.00 16.66 C ATOM 444 O GLN A 30 4.791 5.215 -11.071 1.00 16.66 O ATOM 445 CB GLN A 30 7.041 4.804 -9.552 1.00 16.66 C ATOM 446 CG GLN A 30 7.825 5.786 -10.436 1.00 16.66 C ATOM 447 CD GLN A 30 6.871 6.610 -11.296 1.00 16.66 C ATOM 448 OE1 GLN A 30 5.994 7.295 -10.771 1.00 16.66 O ATOM 449 NE2 GLN A 30 6.992 6.588 -12.595 1.00 16.66 N ATOM 0 H GLN A 30 7.920 2.162 -10.565 1.00 16.66 H new ATOM 0 HA GLN A 30 5.986 2.926 -9.715 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.233 5.333 -9.046 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.696 4.407 -8.777 1.00 16.66 H new ATOM 0 HG2 GLN A 30 8.424 6.448 -9.811 1.00 16.66 H new ATOM 0 HG3 GLN A 30 8.517 5.237 -11.074 1.00 16.66 H new ATOM 0 HE21 GLN A 30 7.719 6.020 -13.030 1.00 16.66 H new ATOM 0 HE22 GLN A 30 6.359 7.139 -13.176 1.00 16.66 H new ATOM 458 N ASN A 31 5.109 3.430 -12.401 1.00 16.66 N ATOM 459 CA ASN A 31 4.079 3.841 -13.330 1.00 16.66 C ATOM 460 C ASN A 31 3.185 2.681 -13.674 1.00 16.66 C ATOM 461 O ASN A 31 3.421 1.557 -13.238 1.00 16.66 O ATOM 462 CB ASN A 31 4.652 4.482 -14.563 1.00 16.66 C ATOM 463 CG ASN A 31 5.705 3.591 -15.203 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.416 2.454 -15.575 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.921 4.043 -15.352 1.00 50.00 N ATOM 0 H ASN A 31 5.580 2.557 -12.640 1.00 16.66 H new ATOM 0 HA ASN A 31 3.475 4.603 -12.837 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.854 4.679 -15.279 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.094 5.445 -14.305 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.636 3.453 -15.778 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.156 4.986 -15.042 1.00 50.00 H new ATOM 472 N TRP A 32 2.098 2.978 -14.363 1.00 16.66 N ATOM 473 CA TRP A 32 1.103 1.959 -14.636 1.00 16.66 C ATOM 474 C TRP A 32 0.770 1.713 -16.091 1.00 16.66 C ATOM 475 O TRP A 32 0.801 2.615 -16.928 1.00 16.66 O ATOM 476 CB TRP A 32 -0.169 2.448 -14.024 1.00 16.66 C ATOM 477 CG TRP A 32 0.193 3.723 -13.455 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.258 4.888 -14.089 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.658 3.921 -12.160 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.719 5.840 -13.206 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.986 5.268 -11.984 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.799 3.042 -11.124 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.463 5.717 -10.780 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.266 3.472 -9.932 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.607 4.803 -9.741 1.00 16.66 C ATOM 0 H TRP A 32 1.884 3.902 -14.738 1.00 16.66 H new ATOM 0 HA TRP A 32 1.516 1.029 -14.246 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.958 2.552 -14.769 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.538 1.760 -13.263 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.006 5.060 -15.122 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.844 6.828 -13.427 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.537 2.003 -11.258 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.721 6.756 -10.641 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.375 2.771 -9.118 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.985 5.130 -8.784 1.00 16.66 H new ATOM 496 N TYR A 33 0.328 0.494 -16.333 1.00 16.66 N ATOM 497 CA TYR A 33 -0.169 0.103 -17.648 1.00 16.66 C ATOM 498 C TYR A 33 -1.393 -0.781 -17.478 1.00 16.66 C ATOM 499 O TYR A 33 -1.548 -1.425 -16.442 1.00 16.66 O ATOM 500 CB TYR A 33 0.883 -0.681 -18.434 1.00 16.66 C ATOM 501 CG TYR A 33 2.232 -0.403 -17.859 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.916 0.774 -18.180 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.797 -1.330 -16.997 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.172 1.016 -17.631 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.042 -1.094 -16.447 1.00 16.66 C ATOM 506 CZ TYR A 33 4.741 0.083 -16.760 1.00 50.00 C ATOM 507 OH TYR A 33 5.983 0.327 -16.213 1.00 50.00 O ATOM 0 H TYR A 33 0.301 -0.250 -15.635 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.414 1.012 -18.197 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.668 -1.749 -18.388 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.857 -0.395 -19.486 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.471 1.493 -18.852 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.263 -2.237 -16.755 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.705 1.922 -17.877 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.479 -1.817 -15.774 1.00 16.66 H new ATOM 0 HH TYR A 33 6.011 1.241 -15.860 1.00 50.00 H new ATOM 517 N HIS A 34 -2.244 -0.864 -18.498 1.00 16.66 N ATOM 518 CA HIS A 34 -3.364 -1.756 -18.398 1.00 16.66 C ATOM 519 C HIS A 34 -2.780 -3.152 -18.447 1.00 16.66 C ATOM 520 O HIS A 34 -1.782 -3.385 -19.136 1.00 16.66 O ATOM 521 CB HIS A 34 -4.350 -1.561 -19.552 1.00 16.66 C ATOM 522 CG HIS A 34 -4.213 -0.173 -20.126 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.655 0.073 -21.378 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.646 1.040 -19.667 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.808 1.388 -21.628 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.398 2.022 -20.616 1.00 16.66 N ATOM 0 H HIS A 34 -2.174 -0.338 -19.369 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.923 -1.571 -17.481 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.164 -2.303 -20.328 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.369 -1.717 -19.199 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -3.214 -0.613 -21.990 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.112 1.209 -18.708 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.490 1.871 -22.540 1.00 16.66 H new ATOM 534 N GLY A 35 -3.352 -4.068 -17.707 1.00 16.66 N ATOM 535 CA GLY A 35 -2.807 -5.408 -17.682 1.00 16.66 C ATOM 536 C GLY A 35 -2.414 -5.882 -19.069 1.00 16.66 C ATOM 537 O GLY A 35 -1.268 -6.266 -19.302 1.00 16.66 O ATOM 0 H GLY A 35 -4.176 -3.920 -17.125 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.935 -5.434 -17.028 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.543 -6.092 -17.259 1.00 16.66 H new ATOM 541 N ARG A 36 -3.358 -5.851 -19.988 1.00 16.66 N ATOM 542 CA ARG A 36 -3.083 -6.274 -21.348 1.00 16.66 C ATOM 543 C ARG A 36 -2.253 -5.229 -22.057 1.00 16.66 C ATOM 544 O ARG A 36 -1.610 -5.514 -23.068 1.00 16.66 O ATOM 545 CB ARG A 36 -4.389 -6.520 -22.103 1.00 16.66 C ATOM 546 CG ARG A 36 -5.245 -5.243 -22.081 1.00 16.66 C ATOM 547 CD ARG A 36 -6.657 -5.575 -21.594 1.00 50.00 C ATOM 548 NE ARG A 36 -7.221 -6.664 -22.383 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.746 -6.442 -23.583 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.762 -5.233 -24.073 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.248 -7.431 -24.270 1.00 50.00 N ATOM 0 H ARG A 36 -4.315 -5.540 -19.821 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.521 -7.208 -21.319 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.177 -6.810 -23.132 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.936 -7.345 -21.645 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -4.790 -4.500 -21.426 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.288 -4.805 -23.078 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -6.629 -5.856 -20.541 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.293 -4.693 -21.672 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.212 -7.612 -22.007 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.372 -4.459 -23.535 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.165 -5.061 -24.994 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.238 -8.376 -23.886 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -8.651 -7.259 -25.191 1.00 50.00 H new ATOM 564 N CYS A 37 -2.261 -4.016 -21.525 1.00 16.66 N ATOM 565 CA CYS A 37 -1.492 -2.957 -22.137 1.00 16.66 C ATOM 566 C CYS A 37 -0.075 -3.455 -22.365 1.00 16.66 C ATOM 567 O CYS A 37 0.613 -3.031 -23.293 1.00 16.66 O ATOM 568 CB CYS A 37 -1.473 -1.722 -21.239 1.00 16.66 C ATOM 569 SG CYS A 37 -1.368 -0.202 -22.257 1.00 16.66 S ATOM 0 H CYS A 37 -2.781 -3.749 -20.689 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.948 -2.679 -23.087 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.373 -1.696 -20.625 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.624 -1.772 -20.558 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.505 0.427 -22.217 1.00 16.66 H new ATOM 574 N VAL A 38 0.338 -4.378 -21.503 1.00 16.66 N ATOM 575 CA VAL A 38 1.665 -4.968 -21.592 1.00 16.66 C ATOM 576 C VAL A 38 1.557 -6.472 -21.809 1.00 16.66 C ATOM 577 O VAL A 38 2.546 -7.200 -21.719 1.00 16.66 O ATOM 578 CB VAL A 38 2.447 -4.656 -20.322 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.339 -3.165 -20.049 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.864 -5.415 -19.130 1.00 16.66 C ATOM 0 H VAL A 38 -0.230 -4.733 -20.734 1.00 16.66 H new ATOM 0 HA VAL A 38 2.196 -4.542 -22.443 1.00 16.66 H new ATOM 0 HB VAL A 38 3.486 -4.957 -20.457 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.893 -2.920 -19.143 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.755 -2.610 -20.890 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.291 -2.894 -19.919 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.436 -5.179 -18.233 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.824 -5.121 -18.985 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.915 -6.487 -19.321 1.00 16.66 H new ATOM 590 N GLY A 39 0.344 -6.920 -22.117 1.00 16.66 N ATOM 591 CA GLY A 39 0.099 -8.334 -22.379 1.00 16.66 C ATOM 592 C GLY A 39 0.133 -9.169 -21.112 1.00 16.66 C ATOM 593 O GLY A 39 0.768 -10.224 -21.074 1.00 16.66 O ATOM 0 H GLY A 39 -0.482 -6.327 -22.191 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.872 -8.449 -22.861 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.848 -8.707 -23.077 1.00 16.66 H new ATOM 597 N ILE A 40 -0.541 -8.700 -20.072 1.00 16.66 N ATOM 598 CA ILE A 40 -0.564 -9.425 -18.809 1.00 16.66 C ATOM 599 C ILE A 40 -1.965 -9.937 -18.498 1.00 16.66 C ATOM 600 O ILE A 40 -2.942 -9.535 -19.128 1.00 16.66 O ATOM 601 CB ILE A 40 -0.078 -8.516 -17.674 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.961 -9.267 -16.835 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.254 -8.092 -16.792 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.149 -8.553 -15.504 1.00 16.66 C ATOM 0 H ILE A 40 -1.074 -7.830 -20.076 1.00 16.66 H new ATOM 0 HA ILE A 40 0.103 -10.283 -18.897 1.00 16.66 H new ATOM 0 HB ILE A 40 0.375 -7.621 -18.100 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.635 -10.293 -16.667 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.909 -9.317 -17.370 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.894 -7.447 -15.991 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.983 -7.550 -17.394 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.724 -8.977 -16.362 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.888 -9.086 -14.906 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.494 -7.535 -15.683 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.200 -8.526 -14.968 1.00 16.66 H new ATOM 616 N LEU A 41 -2.049 -10.814 -17.504 1.00 16.66 N ATOM 617 CA LEU A 41 -3.330 -11.363 -17.095 1.00 16.66 C ATOM 618 C LEU A 41 -4.245 -10.259 -16.611 1.00 16.66 C ATOM 619 O LEU A 41 -3.816 -9.132 -16.367 1.00 16.66 O ATOM 620 CB LEU A 41 -3.183 -12.397 -15.994 1.00 25.00 C ATOM 621 CG LEU A 41 -2.121 -13.429 -16.377 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.058 -14.520 -15.304 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.481 -14.063 -17.725 1.00 50.00 C ATOM 0 H LEU A 41 -1.249 -11.156 -16.971 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.759 -11.851 -17.970 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.905 -11.908 -15.060 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.138 -12.894 -15.822 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.152 -12.936 -16.455 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.301 -15.255 -15.577 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.799 -14.072 -14.344 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.029 -15.010 -15.226 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.723 -14.798 -17.996 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.451 -14.554 -17.649 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.525 -13.289 -18.491 1.00 50.00 H new ATOM 635 N GLN A 42 -5.514 -10.587 -16.493 1.00 16.66 N ATOM 636 CA GLN A 42 -6.490 -9.613 -16.052 1.00 16.66 C ATOM 637 C GLN A 42 -6.452 -9.451 -14.546 1.00 16.66 C ATOM 638 O GLN A 42 -6.264 -8.349 -14.028 1.00 16.66 O ATOM 639 CB GLN A 42 -7.884 -10.052 -16.466 1.00 16.66 C ATOM 640 CG GLN A 42 -8.832 -8.879 -16.266 1.00 16.66 C ATOM 641 CD GLN A 42 -8.745 -7.948 -17.468 1.00 25.00 C ATOM 642 OE1 GLN A 42 -7.721 -8.042 -18.273 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -9.631 -7.120 -17.682 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.892 -11.513 -16.694 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.246 -8.658 -16.518 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.888 -10.370 -17.508 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.206 -10.906 -15.871 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.853 -9.239 -16.144 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.574 -8.340 -15.355 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -10.428 -7.051 -17.050 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.568 -6.503 -18.492 1.00 25.00 H new ATOM 652 N SER A 43 -6.622 -10.562 -13.850 1.00 16.66 N ATOM 653 CA SER A 43 -6.596 -10.544 -12.404 1.00 16.66 C ATOM 654 C SER A 43 -5.193 -10.206 -11.939 1.00 16.66 C ATOM 655 O SER A 43 -4.979 -9.851 -10.783 1.00 16.66 O ATOM 656 CB SER A 43 -7.025 -11.903 -11.848 1.00 50.00 C ATOM 657 OG SER A 43 -8.385 -12.139 -12.188 1.00 50.00 O ATOM 0 H SER A 43 -6.778 -11.481 -14.263 1.00 16.66 H new ATOM 0 HA SER A 43 -7.293 -9.790 -12.038 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.393 -12.692 -12.256 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.900 -11.922 -10.765 1.00 50.00 H new ATOM 0 HG SER A 43 -8.664 -13.010 -11.835 1.00 50.00 H new ATOM 663 N GLU A 44 -4.238 -10.328 -12.863 1.00 16.66 N ATOM 664 CA GLU A 44 -2.843 -10.053 -12.553 1.00 16.66 C ATOM 665 C GLU A 44 -2.729 -8.816 -11.703 1.00 16.66 C ATOM 666 O GLU A 44 -1.730 -8.606 -11.036 1.00 16.66 O ATOM 667 CB GLU A 44 -2.030 -9.862 -13.833 1.00 16.66 C ATOM 668 CG GLU A 44 -0.883 -10.883 -13.881 1.00 16.66 C ATOM 669 CD GLU A 44 0.232 -10.469 -12.926 1.00 25.00 C ATOM 670 OE1 GLU A 44 1.020 -11.325 -12.560 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.284 -9.299 -12.582 1.00 50.00 O ATOM 0 H GLU A 44 -4.409 -10.615 -13.827 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.447 -10.908 -12.005 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.673 -9.984 -14.704 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.629 -8.849 -13.872 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.255 -11.871 -13.611 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.494 -10.956 -14.896 1.00 16.66 H new ATOM 679 N ALA A 45 -3.755 -7.999 -11.739 1.00 16.66 N ATOM 680 CA ALA A 45 -3.766 -6.785 -10.967 1.00 16.66 C ATOM 681 C ALA A 45 -3.939 -7.094 -9.473 1.00 16.66 C ATOM 682 O ALA A 45 -3.206 -6.570 -8.637 1.00 16.66 O ATOM 683 CB ALA A 45 -4.903 -5.895 -11.482 1.00 25.00 C ATOM 0 H ALA A 45 -4.594 -8.156 -12.297 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.815 -6.264 -11.080 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.928 -4.968 -10.909 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.737 -5.666 -12.535 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.853 -6.417 -11.369 1.00 25.00 H new ATOM 689 N GLU A 46 -4.927 -7.931 -9.143 1.00 16.66 N ATOM 690 CA GLU A 46 -5.200 -8.271 -7.742 1.00 16.66 C ATOM 691 C GLU A 46 -4.398 -9.466 -7.211 1.00 16.66 C ATOM 692 O GLU A 46 -3.926 -9.439 -6.074 1.00 16.66 O ATOM 693 CB GLU A 46 -6.694 -8.545 -7.561 1.00 25.00 C ATOM 694 CG GLU A 46 -7.487 -7.272 -7.870 1.00 25.00 C ATOM 695 CD GLU A 46 -8.972 -7.511 -7.624 1.00 25.00 C ATOM 696 OE1 GLU A 46 -9.592 -8.162 -8.449 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.469 -7.039 -6.614 1.00 50.00 O ATOM 0 H GLU A 46 -5.545 -8.382 -9.818 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.881 -7.407 -7.159 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.009 -9.352 -8.222 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -6.894 -8.872 -6.541 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -7.133 -6.452 -7.244 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.325 -6.975 -8.906 1.00 25.00 H new ATOM 705 N LEU A 47 -4.287 -10.520 -8.002 1.00 16.66 N ATOM 706 CA LEU A 47 -3.584 -11.728 -7.560 1.00 16.66 C ATOM 707 C LEU A 47 -2.163 -11.435 -7.107 1.00 16.66 C ATOM 708 O LEU A 47 -1.603 -12.169 -6.295 1.00 16.66 O ATOM 709 CB LEU A 47 -3.564 -12.760 -8.687 1.00 16.66 C ATOM 710 CG LEU A 47 -3.156 -12.067 -9.991 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.655 -11.735 -9.974 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.494 -12.960 -11.196 1.00 16.66 C ATOM 0 H LEU A 47 -4.669 -10.571 -8.947 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.127 -12.124 -6.702 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.864 -13.561 -8.451 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.547 -13.218 -8.796 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.715 -11.135 -10.080 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.381 -11.243 -10.907 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.439 -11.072 -9.137 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.080 -12.655 -9.866 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.199 -12.456 -12.116 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.956 -13.904 -11.111 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.566 -13.154 -11.216 1.00 16.66 H new ATOM 724 N ILE A 48 -1.579 -10.371 -7.627 1.00 16.66 N ATOM 725 CA ILE A 48 -0.219 -10.018 -7.248 1.00 16.66 C ATOM 726 C ILE A 48 -0.235 -9.183 -5.990 1.00 16.66 C ATOM 727 O ILE A 48 -1.290 -8.786 -5.493 1.00 16.66 O ATOM 728 CB ILE A 48 0.483 -9.219 -8.346 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.489 -8.195 -8.909 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.974 -10.134 -9.469 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.560 -6.988 -8.003 1.00 25.00 C ATOM 0 H ILE A 48 -2.015 -9.743 -8.303 1.00 16.66 H new ATOM 0 HA ILE A 48 0.324 -10.949 -7.085 1.00 16.66 H new ATOM 0 HB ILE A 48 1.351 -8.720 -7.915 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.171 -7.892 -9.907 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.479 -8.640 -9.011 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.469 -9.537 -10.235 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.678 -10.861 -9.064 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.125 -10.657 -9.909 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.260 -6.262 -8.418 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.900 -7.295 -7.014 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.428 -6.535 -7.923 1.00 25.00 H new ATOM 743 N ASP A 49 0.948 -8.945 -5.475 1.00 25.00 N ATOM 744 CA ASP A 49 1.103 -8.182 -4.260 1.00 25.00 C ATOM 745 C ASP A 49 2.520 -7.637 -4.183 1.00 25.00 C ATOM 746 O ASP A 49 2.956 -7.102 -3.164 1.00 25.00 O ATOM 747 CB ASP A 49 0.807 -9.114 -3.109 1.00 25.00 C ATOM 748 CG ASP A 49 0.952 -8.388 -1.775 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.037 -7.171 -1.792 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.977 -9.060 -0.757 1.00 50.00 O ATOM 0 H ASP A 49 1.824 -9.272 -5.883 1.00 25.00 H new ATOM 0 HA ASP A 49 0.423 -7.331 -4.228 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.204 -9.509 -3.205 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.486 -9.966 -3.141 1.00 25.00 H new ATOM 756 N GLU A 50 3.212 -7.776 -5.301 1.00 16.66 N ATOM 757 CA GLU A 50 4.570 -7.312 -5.458 1.00 16.66 C ATOM 758 C GLU A 50 4.797 -7.156 -6.945 1.00 16.66 C ATOM 759 O GLU A 50 5.838 -7.533 -7.484 1.00 16.66 O ATOM 760 CB GLU A 50 5.556 -8.327 -4.869 1.00 50.00 C ATOM 761 CG GLU A 50 5.328 -9.695 -5.515 1.00 50.00 C ATOM 762 CD GLU A 50 6.190 -10.748 -4.826 1.00 50.00 C ATOM 763 OE1 GLU A 50 6.043 -11.914 -5.154 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.986 -10.373 -3.981 1.00 50.00 O ATOM 0 H GLU A 50 2.835 -8.223 -6.137 1.00 16.66 H new ATOM 0 HA GLU A 50 4.728 -6.370 -4.933 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.580 -7.997 -5.042 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.422 -8.396 -3.789 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.276 -9.970 -5.442 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.573 -9.650 -6.576 1.00 50.00 H new ATOM 772 N TYR A 51 3.776 -6.614 -7.607 1.00 16.66 N ATOM 773 CA TYR A 51 3.814 -6.428 -9.034 1.00 16.66 C ATOM 774 C TYR A 51 4.855 -5.421 -9.427 1.00 16.66 C ATOM 775 O TYR A 51 5.113 -4.439 -8.730 1.00 16.66 O ATOM 776 CB TYR A 51 2.472 -5.941 -9.564 1.00 16.66 C ATOM 777 CG TYR A 51 2.675 -5.531 -11.000 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.124 -4.237 -11.294 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.460 -6.447 -12.032 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.349 -3.858 -12.619 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.688 -6.069 -13.359 1.00 16.66 C ATOM 782 CZ TYR A 51 3.130 -4.774 -13.654 1.00 16.66 C ATOM 783 OH TYR A 51 3.347 -4.404 -14.965 1.00 16.66 O ATOM 0 H TYR A 51 2.913 -6.298 -7.164 1.00 16.66 H new ATOM 0 HA TYR A 51 4.055 -7.400 -9.464 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.722 -6.729 -9.492 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.108 -5.101 -8.973 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.296 -3.531 -10.495 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.118 -7.446 -11.806 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.692 -2.859 -12.845 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.523 -6.777 -14.157 1.00 16.66 H new ATOM 0 HH TYR A 51 3.148 -5.160 -15.556 1.00 16.66 H new ATOM 793 N VAL A 52 5.418 -5.674 -10.582 1.00 16.66 N ATOM 794 CA VAL A 52 6.415 -4.801 -11.148 1.00 16.66 C ATOM 795 C VAL A 52 6.117 -4.599 -12.615 1.00 16.66 C ATOM 796 O VAL A 52 5.453 -5.424 -13.240 1.00 16.66 O ATOM 797 CB VAL A 52 7.814 -5.372 -10.994 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.802 -4.290 -11.442 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.061 -5.777 -9.525 1.00 50.00 C ATOM 0 H VAL A 52 5.199 -6.489 -11.155 1.00 16.66 H new ATOM 0 HA VAL A 52 6.379 -3.851 -10.614 1.00 16.66 H new ATOM 0 HB VAL A 52 7.941 -6.267 -11.603 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.821 -4.665 -11.345 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.609 -4.029 -12.483 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.680 -3.405 -10.817 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.067 -6.185 -9.424 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.959 -4.901 -8.884 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.332 -6.531 -9.228 1.00 50.00 H new ATOM 809 N CYS A 53 6.615 -3.512 -13.167 1.00 16.66 N ATOM 810 CA CYS A 53 6.399 -3.226 -14.537 1.00 16.66 C ATOM 811 C CYS A 53 7.339 -4.051 -15.355 1.00 16.66 C ATOM 812 O CYS A 53 8.323 -4.586 -14.846 1.00 16.66 O ATOM 813 CB CYS A 53 6.607 -1.746 -14.817 1.00 16.66 C ATOM 814 SG CYS A 53 8.066 -1.098 -13.900 1.00 16.66 S ATOM 0 H CYS A 53 7.173 -2.819 -12.669 1.00 16.66 H new ATOM 0 HA CYS A 53 5.370 -3.472 -14.801 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.748 -1.591 -15.887 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.715 -1.189 -14.529 1.00 16.66 H new ATOM 0 HG CYS A 53 8.806 -0.393 -14.704 1.00 16.66 H new ATOM 819 N PRO A 54 7.047 -4.187 -16.590 1.00 16.66 N ATOM 820 CA PRO A 54 7.869 -4.995 -17.490 1.00 16.66 C ATOM 821 C PRO A 54 9.064 -4.208 -18.006 1.00 16.66 C ATOM 822 O PRO A 54 10.129 -4.766 -18.264 1.00 16.66 O ATOM 823 CB PRO A 54 6.859 -5.338 -18.552 1.00 16.66 C ATOM 824 CG PRO A 54 6.054 -4.106 -18.712 1.00 16.66 C ATOM 825 CD PRO A 54 5.901 -3.572 -17.300 1.00 16.66 C ATOM 0 HA PRO A 54 8.335 -5.873 -17.042 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.345 -5.618 -19.486 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.238 -6.181 -18.251 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.555 -3.385 -19.358 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.085 -4.320 -19.164 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.945 -2.483 -17.272 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.948 -3.864 -16.858 1.00 16.66 H new ATOM 833 N GLN A 55 8.886 -2.898 -18.105 1.00 16.66 N ATOM 834 CA GLN A 55 9.966 -2.026 -18.536 1.00 16.66 C ATOM 835 C GLN A 55 10.968 -1.901 -17.401 1.00 16.66 C ATOM 836 O GLN A 55 12.167 -1.725 -17.620 1.00 16.66 O ATOM 837 CB GLN A 55 9.423 -0.643 -18.909 1.00 16.66 C ATOM 838 CG GLN A 55 8.514 -0.761 -20.131 1.00 16.66 C ATOM 839 CD GLN A 55 7.957 0.611 -20.502 1.00 50.00 C ATOM 840 OE1 GLN A 55 7.949 1.521 -19.674 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.491 0.813 -21.704 1.00 50.00 N ATOM 0 H GLN A 55 8.010 -2.420 -17.894 1.00 16.66 H new ATOM 0 HA GLN A 55 10.448 -2.450 -19.417 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.869 -0.221 -18.071 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.248 0.037 -19.121 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.072 -1.175 -20.971 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.696 -1.450 -19.921 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.499 0.056 -22.388 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.119 1.728 -21.960 1.00 50.00 H new ATOM 850 N CYS A 56 10.449 -2.002 -16.181 1.00 16.66 N ATOM 851 CA CYS A 56 11.275 -1.909 -14.986 1.00 16.66 C ATOM 852 C CYS A 56 12.277 -3.061 -14.963 1.00 16.66 C ATOM 853 O CYS A 56 13.421 -2.901 -14.534 1.00 16.66 O ATOM 854 CB CYS A 56 10.407 -2.004 -13.721 1.00 16.66 C ATOM 855 SG CYS A 56 8.887 -0.952 -13.833 1.00 16.66 S ATOM 0 H CYS A 56 9.457 -2.149 -15.996 1.00 16.66 H new ATOM 0 HA CYS A 56 11.793 -0.950 -15.005 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.117 -3.042 -13.559 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.995 -1.699 -12.855 1.00 16.66 H new ATOM 0 HG CYS A 56 8.317 -0.888 -12.667 1.00 16.66 H new ATOM 954 N ARG B 2 2.433 -1.560 -5.808 1.00 0.00 N ATOM 955 CA ARG B 2 1.786 -0.330 -6.256 1.00 0.00 C ATOM 956 C ARG B 2 0.703 -0.613 -7.289 1.00 0.00 C ATOM 957 O ARG B 2 0.561 0.118 -8.270 1.00 0.00 O ATOM 958 CB ARG B 2 2.819 0.635 -6.847 1.00 0.00 C ATOM 959 CG ARG B 2 3.649 1.252 -5.717 1.00 0.00 C ATOM 960 CD ARG B 2 4.509 2.386 -6.275 1.00 0.00 C ATOM 961 NE ARG B 2 5.553 1.860 -7.147 1.00 0.00 N ATOM 962 CZ ARG B 2 6.708 2.503 -7.298 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.927 3.618 -6.653 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.622 2.021 -8.094 1.00 0.00 N ATOM 0 HA ARG B 2 1.318 0.128 -5.385 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.470 0.106 -7.543 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.317 1.419 -7.414 1.00 0.00 H new ATOM 0 HG2 ARG B 2 2.992 1.631 -4.934 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.283 0.492 -5.260 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.883 3.085 -6.830 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.960 2.944 -5.455 1.00 0.00 H new ATOM 0 HE ARG B 2 5.395 0.986 -7.649 1.00 0.00 H new ATOM 0 HH11 ARG B 2 6.212 3.997 -6.032 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.813 4.109 -6.770 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.451 1.152 -8.600 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.508 2.513 -8.211 1.00 0.00 H new ATOM 977 N THR B 3 -0.074 -1.665 -7.057 1.00 0.00 N ATOM 978 CA THR B 3 -1.154 -2.007 -7.971 1.00 0.00 C ATOM 979 C THR B 3 -2.251 -0.960 -7.852 1.00 0.00 C ATOM 980 O THR B 3 -2.602 -0.546 -6.746 1.00 0.00 O ATOM 981 CB THR B 3 -1.726 -3.382 -7.625 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.657 -4.306 -7.488 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.679 -3.851 -8.736 1.00 0.00 C ATOM 0 H THR B 3 0.022 -2.288 -6.255 1.00 0.00 H new ATOM 0 HA THR B 3 -0.768 -2.033 -8.990 1.00 0.00 H new ATOM 0 HB THR B 3 -2.282 -3.320 -6.690 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.661 -4.679 -6.582 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.081 -4.831 -8.480 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.497 -3.138 -8.838 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.135 -3.916 -9.678 1.00 0.00 H new