USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 410 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 38 CYS SG : rot 152:sc= 0.334 USER MOD Set 1.2: A 41 CYS SG : rot -60:sc= 0.176 USER MOD Set 1.3: A 59 CYS SG : rot -40:sc= -3.14! USER MOD Set 1.4: A 62 CYS SG : rot -154:sc= 0.488 USER MOD Set 2.1: A 11 CYS SG : rot 138:sc= 0.181 USER MOD Set 2.2: A 14 CYS SG : rot -45:sc=-0.000519 USER MOD Set 2.3: A 32 HIS : no HE2:sc= -4.76! C(o=-5!,f=-14!) USER MOD Set 2.4: A 35 CYS SG : rot 171:sc= -0.435 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0693 F(o=-0.77,f=-0.069) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -121:sc= -0.252 (180deg=-1.16) USER MOD Single : A 29 LYS NZ :NH3+ -150:sc= -0.195 (180deg=-1.13!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -158:sc= -0.115 (180deg=-0.635) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 30:sc= -0.674 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -1.12 K(o=-1.1,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -14.675 -4.576 -10.299 1.00 0.00 N ATOM 123 CA GLY A 10 -13.671 -5.026 -11.252 1.00 0.00 C ATOM 124 C GLY A 10 -12.336 -4.331 -10.996 1.00 0.00 C ATOM 125 O GLY A 10 -12.209 -3.543 -10.058 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.546 -6.106 -11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.007 -4.817 -12.268 1.00 0.00 H new ATOM 129 N CYS A 11 -11.309 -4.761 -11.726 1.00 0.00 N ATOM 130 CA CYS A 11 -9.925 -4.545 -11.302 1.00 0.00 C ATOM 131 C CYS A 11 -9.087 -4.088 -12.517 1.00 0.00 C ATOM 132 O CYS A 11 -8.620 -4.920 -13.317 1.00 0.00 O ATOM 133 CB CYS A 11 -9.344 -5.822 -10.703 1.00 0.00 C ATOM 134 SG CYS A 11 -7.903 -5.568 -9.642 1.00 0.00 S ATOM 0 H CYS A 11 -11.407 -5.259 -12.611 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.900 -3.771 -10.535 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.121 -6.322 -10.125 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.067 -6.495 -11.514 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.002 -6.323 -8.588 1.00 0.00 H new ATOM 139 N PRO A 12 -8.649 -2.815 -12.457 1.00 0.00 N ATOM 140 CA PRO A 12 -7.577 -2.286 -13.339 1.00 0.00 C ATOM 141 C PRO A 12 -6.278 -3.086 -13.267 1.00 0.00 C ATOM 142 O PRO A 12 -5.366 -2.872 -14.064 1.00 0.00 O ATOM 143 CB PRO A 12 -7.394 -0.821 -12.965 1.00 0.00 C ATOM 144 CG PRO A 12 -8.506 -0.421 -12.040 1.00 0.00 C ATOM 145 CD PRO A 12 -9.136 -1.722 -11.566 1.00 0.00 C ATOM 0 HA PRO A 12 -7.871 -2.383 -14.384 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.428 -0.671 -12.482 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.403 -0.198 -13.859 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.126 0.159 -11.199 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.237 0.204 -12.554 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.863 -1.923 -10.530 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.223 -1.655 -11.602 1.00 0.00 H new ATOM 153 N ARG A 13 -6.156 -3.883 -12.211 1.00 0.00 N ATOM 154 CA ARG A 13 -4.882 -4.489 -11.847 1.00 0.00 C ATOM 155 C ARG A 13 -4.712 -5.833 -12.546 1.00 0.00 C ATOM 156 O ARG A 13 -3.759 -6.033 -13.300 1.00 0.00 O ATOM 157 CB ARG A 13 -4.750 -4.670 -10.329 1.00 0.00 C ATOM 158 CG ARG A 13 -3.440 -4.165 -9.742 1.00 0.00 C ATOM 159 CD ARG A 13 -3.477 -2.695 -9.497 1.00 0.00 C ATOM 160 NE ARG A 13 -2.145 -2.106 -9.492 1.00 0.00 N ATOM 161 CZ ARG A 13 -1.527 -1.684 -10.597 1.00 0.00 C ATOM 162 NH1 ARG A 13 -2.166 -1.593 -11.759 1.00 0.00 N ATOM 163 NH2 ARG A 13 -0.254 -1.295 -10.522 1.00 0.00 N ATOM 0 H ARG A 13 -6.928 -4.125 -11.590 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.095 -3.810 -12.174 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.575 -4.151 -9.841 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.855 -5.729 -10.092 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.236 -4.685 -8.806 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.622 -4.400 -10.422 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.082 -2.215 -10.266 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.963 -2.499 -8.541 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.660 -2.011 -8.600 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.152 -1.849 -11.820 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.671 -1.267 -12.589 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.236 -1.322 -9.628 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.230 -0.970 -11.359 1.00 0.00 H new ATOM 177 N CYS A 14 -5.504 -6.805 -12.098 1.00 0.00 N ATOM 178 CA CYS A 14 -5.406 -8.166 -12.600 1.00 0.00 C ATOM 179 C CYS A 14 -6.296 -8.351 -13.825 1.00 0.00 C ATOM 180 O CYS A 14 -6.159 -9.325 -14.564 1.00 0.00 O ATOM 181 CB CYS A 14 -5.692 -9.195 -11.516 1.00 0.00 C ATOM 182 SG CYS A 14 -7.305 -9.054 -10.715 1.00 0.00 S ATOM 0 H CYS A 14 -6.222 -6.670 -11.386 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.376 -8.336 -12.913 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.609 -10.190 -11.953 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.918 -9.117 -10.752 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.535 -7.809 -10.419 1.00 0.00 H new ATOM 187 N GLY A 15 -7.342 -7.530 -13.891 1.00 0.00 N ATOM 188 CA GLY A 15 -8.263 -7.557 -15.019 1.00 0.00 C ATOM 189 C GLY A 15 -9.399 -8.541 -14.756 1.00 0.00 C ATOM 190 O GLY A 15 -9.915 -9.167 -15.681 1.00 0.00 O ATOM 0 H GLY A 15 -7.571 -6.839 -13.176 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.669 -6.560 -15.189 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.729 -7.842 -15.926 1.00 0.00 H new ATOM 194 N GLN A 16 -9.934 -8.470 -13.539 1.00 0.00 N ATOM 195 CA GLN A 16 -11.031 -9.338 -13.135 1.00 0.00 C ATOM 196 C GLN A 16 -12.210 -8.505 -12.639 1.00 0.00 C ATOM 197 O GLN A 16 -12.032 -7.555 -11.877 1.00 0.00 O ATOM 198 CB GLN A 16 -10.612 -10.373 -12.088 1.00 0.00 C ATOM 199 CG GLN A 16 -10.197 -11.706 -12.681 1.00 0.00 C ATOM 200 CD GLN A 16 -11.363 -12.632 -12.928 1.00 0.00 C ATOM 201 OE1 GLN A 16 -12.203 -12.770 -11.903 1.00 0.00 O flip ATOM 202 NE2 GLN A 16 -11.491 -13.253 -13.980 1.00 0.00 N flip ATOM 0 H GLN A 16 -9.624 -7.819 -12.817 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.338 -9.900 -14.017 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.784 -9.971 -11.504 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.440 -10.534 -11.398 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.674 -11.532 -13.621 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -9.491 -12.192 -12.008 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.823 -13.115 -14.738 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.265 -13.907 -14.095 1.00 0.00 H new ATOM 211 N ALA A 17 -13.412 -8.985 -12.939 1.00 0.00 N ATOM 212 CA ALA A 17 -14.627 -8.470 -12.321 1.00 0.00 C ATOM 213 C ALA A 17 -15.028 -9.347 -11.135 1.00 0.00 C ATOM 214 O ALA A 17 -14.723 -10.539 -11.107 1.00 0.00 O ATOM 215 CB ALA A 17 -15.751 -8.389 -13.347 1.00 0.00 C ATOM 0 H ALA A 17 -13.571 -9.735 -13.611 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.436 -7.463 -11.951 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -16.652 -8.003 -12.870 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.456 -7.723 -14.158 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.950 -9.383 -13.747 1.00 0.00 H new ATOM 221 N VAL A 18 -15.520 -8.696 -10.086 1.00 0.00 N ATOM 222 CA VAL A 18 -15.629 -9.319 -8.773 1.00 0.00 C ATOM 223 C VAL A 18 -17.093 -9.606 -8.447 1.00 0.00 C ATOM 224 O VAL A 18 -17.975 -8.800 -8.731 1.00 0.00 O ATOM 225 CB VAL A 18 -14.922 -8.464 -7.702 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.713 -9.222 -6.396 1.00 0.00 C ATOM 227 CG2 VAL A 18 -13.609 -7.892 -8.210 1.00 0.00 C ATOM 0 H VAL A 18 -15.851 -7.732 -10.121 1.00 0.00 H new ATOM 0 HA VAL A 18 -15.114 -10.280 -8.782 1.00 0.00 H new ATOM 0 HB VAL A 18 -15.592 -7.631 -7.490 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -14.212 -8.575 -5.676 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.679 -9.530 -5.996 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -14.099 -10.103 -6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -13.144 -7.296 -7.425 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.942 -8.707 -8.491 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -13.799 -7.262 -9.079 1.00 0.00 H new ATOM 237 N TYR A 19 -17.337 -10.805 -7.929 1.00 0.00 N ATOM 238 CA TYR A 19 -18.687 -11.341 -7.829 1.00 0.00 C ATOM 239 C TYR A 19 -19.548 -10.451 -6.938 1.00 0.00 C ATOM 240 O TYR A 19 -20.309 -9.618 -7.426 1.00 0.00 O ATOM 241 CB TYR A 19 -18.670 -12.792 -7.306 1.00 0.00 C ATOM 242 CG TYR A 19 -17.504 -13.618 -7.797 1.00 0.00 C ATOM 243 CD1 TYR A 19 -17.291 -13.797 -9.164 1.00 0.00 C ATOM 244 CD2 TYR A 19 -16.604 -14.212 -6.909 1.00 0.00 C ATOM 245 CE1 TYR A 19 -16.199 -14.515 -9.640 1.00 0.00 C ATOM 246 CE2 TYR A 19 -15.509 -14.940 -7.368 1.00 0.00 C ATOM 247 CZ TYR A 19 -15.303 -15.075 -8.740 1.00 0.00 C ATOM 248 OH TYR A 19 -14.211 -15.727 -9.244 1.00 0.00 O ATOM 0 H TYR A 19 -16.612 -11.426 -7.570 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.124 -11.354 -8.828 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -18.653 -12.773 -6.216 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -19.597 -13.283 -7.601 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -17.989 -13.369 -9.868 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -16.760 -14.105 -5.846 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.049 -14.636 -10.703 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -14.825 -15.396 -6.667 1.00 0.00 H new ATOM 0 HH TYR A 19 -13.665 -16.070 -8.506 1.00 0.00 H new ATOM 258 N ALA A 20 -19.336 -10.574 -5.633 1.00 0.00 N ATOM 259 CA ALA A 20 -19.888 -9.625 -4.672 1.00 0.00 C ATOM 260 C ALA A 20 -19.073 -8.335 -4.679 1.00 0.00 C ATOM 261 O ALA A 20 -19.346 -7.424 -5.460 1.00 0.00 O ATOM 262 CB ALA A 20 -19.925 -10.245 -3.280 1.00 0.00 C ATOM 0 H ALA A 20 -18.785 -11.323 -5.215 1.00 0.00 H new ATOM 0 HA ALA A 20 -20.911 -9.381 -4.960 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -20.339 -9.526 -2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -20.549 -11.139 -3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -18.914 -10.514 -2.974 1.00 0.00 H new ATOM 268 N ALA A 21 -17.972 -8.351 -3.935 1.00 0.00 N ATOM 269 CA ALA A 21 -16.938 -7.330 -4.059 1.00 0.00 C ATOM 270 C ALA A 21 -15.760 -7.660 -3.144 1.00 0.00 C ATOM 271 O ALA A 21 -15.914 -7.735 -1.927 1.00 0.00 O ATOM 272 CB ALA A 21 -17.512 -5.954 -3.737 1.00 0.00 C ATOM 0 H ALA A 21 -17.772 -9.065 -3.235 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.577 -7.314 -5.087 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.729 -5.202 -3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -18.322 -5.726 -4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -17.896 -5.950 -2.717 1.00 0.00 H new ATOM 278 N GLU A 22 -14.571 -7.704 -3.736 1.00 0.00 N ATOM 279 CA GLU A 22 -13.331 -7.668 -2.966 1.00 0.00 C ATOM 280 C GLU A 22 -12.571 -6.372 -3.281 1.00 0.00 C ATOM 281 O GLU A 22 -11.341 -6.354 -3.251 1.00 0.00 O ATOM 282 CB GLU A 22 -12.512 -8.895 -3.328 1.00 0.00 C ATOM 283 CG GLU A 22 -13.280 -10.176 -3.522 1.00 0.00 C ATOM 284 CD GLU A 22 -13.067 -11.276 -2.521 1.00 0.00 C ATOM 285 OE1 GLU A 22 -12.865 -11.087 -1.334 1.00 0.00 O ATOM 286 OE2 GLU A 22 -12.972 -12.396 -3.069 1.00 0.00 O ATOM 0 H GLU A 22 -14.439 -7.765 -4.746 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.535 -7.681 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.964 -8.682 -4.246 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.771 -9.055 -2.545 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -14.342 -9.932 -3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -13.034 -10.568 -4.509 1.00 0.00 H new ATOM 293 N LYS A 23 -13.298 -5.413 -3.849 1.00 0.00 N ATOM 294 CA LYS A 23 -12.692 -4.326 -4.604 1.00 0.00 C ATOM 295 C LYS A 23 -12.548 -3.081 -3.714 1.00 0.00 C ATOM 296 O LYS A 23 -12.817 -3.155 -2.513 1.00 0.00 O ATOM 297 CB LYS A 23 -13.505 -3.956 -5.838 1.00 0.00 C ATOM 298 CG LYS A 23 -12.672 -3.742 -7.102 1.00 0.00 C ATOM 299 CD LYS A 23 -12.646 -2.295 -7.560 1.00 0.00 C ATOM 300 CE LYS A 23 -13.926 -1.788 -8.082 1.00 0.00 C ATOM 301 NZ LYS A 23 -14.643 -0.976 -7.068 1.00 0.00 N ATOM 0 H LYS A 23 -14.316 -5.369 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.713 -4.676 -4.933 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.234 -4.744 -6.027 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.066 -3.045 -5.629 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.651 -4.077 -6.918 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.072 -4.363 -7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.338 -1.669 -6.722 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.886 -2.188 -8.334 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.744 -1.184 -8.971 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.553 -2.626 -8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.574 -1.399 -6.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.089 -0.952 -6.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.769 -0.007 -7.425 1.00 0.00 H new ATOM 315 N VAL A 24 -11.831 -2.088 -4.234 1.00 0.00 N ATOM 316 CA VAL A 24 -11.037 -1.187 -3.368 1.00 0.00 C ATOM 317 C VAL A 24 -10.646 0.053 -4.147 1.00 0.00 C ATOM 318 O VAL A 24 -10.579 0.034 -5.379 1.00 0.00 O ATOM 319 CB VAL A 24 -9.898 -1.986 -2.729 1.00 0.00 C ATOM 320 CG1 VAL A 24 -8.638 -2.076 -3.579 1.00 0.00 C ATOM 321 CG2 VAL A 24 -9.574 -1.503 -1.324 1.00 0.00 C ATOM 0 H VAL A 24 -11.776 -1.880 -5.231 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.612 -0.801 -2.526 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.285 -3.003 -2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.884 -2.659 -3.051 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -8.872 -2.560 -4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -8.255 -1.073 -3.769 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -8.760 -2.100 -0.913 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.274 -0.456 -1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.456 -1.606 -0.691 1.00 0.00 H new ATOM 331 N ILE A 25 -10.370 1.136 -3.424 1.00 0.00 N ATOM 332 CA ILE A 25 -10.230 2.450 -4.039 1.00 0.00 C ATOM 333 C ILE A 25 -9.074 3.217 -3.401 1.00 0.00 C ATOM 334 O ILE A 25 -9.183 3.681 -2.266 1.00 0.00 O ATOM 335 CB ILE A 25 -11.584 3.246 -3.943 1.00 0.00 C ATOM 336 CG1 ILE A 25 -11.485 4.525 -4.815 1.00 0.00 C ATOM 337 CG2 ILE A 25 -11.989 3.564 -2.487 1.00 0.00 C ATOM 338 CD1 ILE A 25 -11.898 4.325 -6.293 1.00 0.00 C ATOM 0 H ILE A 25 -10.239 1.128 -2.412 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.996 2.325 -5.096 1.00 0.00 H new ATOM 0 HB ILE A 25 -12.383 2.613 -4.329 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -12.115 5.299 -4.376 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.459 4.893 -4.784 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.930 4.114 -2.483 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.110 2.634 -1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -11.213 4.169 -2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.799 5.269 -6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.253 3.576 -6.753 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -12.934 3.989 -6.339 1.00 0.00 H new ATOM 350 N GLY A 26 -8.079 3.539 -4.224 1.00 0.00 N ATOM 351 CA GLY A 26 -7.124 4.599 -3.905 1.00 0.00 C ATOM 352 C GLY A 26 -7.507 5.885 -4.624 1.00 0.00 C ATOM 353 O GLY A 26 -8.301 5.878 -5.565 1.00 0.00 O ATOM 0 H GLY A 26 -7.912 3.080 -5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.103 4.768 -2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.120 4.294 -4.199 1.00 0.00 H new ATOM 357 N ALA A 27 -6.818 6.969 -4.272 1.00 0.00 N ATOM 358 CA ALA A 27 -7.253 8.304 -4.670 1.00 0.00 C ATOM 359 C ALA A 27 -7.271 8.432 -6.187 1.00 0.00 C ATOM 360 O ALA A 27 -7.907 9.329 -6.740 1.00 0.00 O ATOM 361 CB ALA A 27 -6.349 9.359 -4.039 1.00 0.00 C ATOM 0 H ALA A 27 -5.963 6.949 -3.716 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.270 8.465 -4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.682 10.352 -4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.396 9.276 -2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.322 9.204 -4.370 1.00 0.00 H new ATOM 367 N GLY A 28 -6.649 7.463 -6.853 1.00 0.00 N ATOM 368 CA GLY A 28 -6.417 7.555 -8.290 1.00 0.00 C ATOM 369 C GLY A 28 -6.923 6.301 -8.996 1.00 0.00 C ATOM 370 O GLY A 28 -6.995 6.258 -10.225 1.00 0.00 O ATOM 0 H GLY A 28 -6.298 6.608 -6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.923 8.434 -8.690 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.352 7.684 -8.485 1.00 0.00 H new ATOM 374 N LYS A 29 -7.104 5.236 -8.220 1.00 0.00 N ATOM 375 CA LYS A 29 -7.225 3.891 -8.772 1.00 0.00 C ATOM 376 C LYS A 29 -8.289 3.100 -8.016 1.00 0.00 C ATOM 377 O LYS A 29 -8.517 3.328 -6.829 1.00 0.00 O ATOM 378 CB LYS A 29 -5.899 3.131 -8.706 1.00 0.00 C ATOM 379 CG LYS A 29 -5.062 3.232 -9.982 1.00 0.00 C ATOM 380 CD LYS A 29 -3.882 2.278 -9.997 1.00 0.00 C ATOM 381 CE LYS A 29 -2.590 2.897 -10.337 1.00 0.00 C ATOM 382 NZ LYS A 29 -2.724 3.847 -11.470 1.00 0.00 N ATOM 0 H LYS A 29 -7.170 5.279 -7.203 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.513 3.997 -9.818 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.314 3.512 -7.869 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.104 2.080 -8.500 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.698 3.028 -10.844 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.697 4.253 -10.090 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.798 1.811 -9.016 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.086 1.481 -10.712 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.196 3.421 -9.466 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.870 2.120 -10.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.834 3.875 -12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.495 3.536 -12.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.938 4.797 -11.103 1.00 0.00 H new ATOM 396 N SER A 30 -8.804 2.065 -8.672 1.00 0.00 N ATOM 397 CA SER A 30 -9.574 1.028 -7.995 1.00 0.00 C ATOM 398 C SER A 30 -8.921 -0.338 -8.216 1.00 0.00 C ATOM 399 O SER A 30 -8.101 -0.487 -9.127 1.00 0.00 O ATOM 400 CB SER A 30 -11.026 1.022 -8.448 1.00 0.00 C ATOM 401 OG SER A 30 -11.172 1.592 -9.737 1.00 0.00 O ATOM 0 H SER A 30 -8.701 1.922 -9.677 1.00 0.00 H new ATOM 0 HA SER A 30 -9.574 1.247 -6.927 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.401 -0.002 -8.457 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.633 1.577 -7.733 1.00 0.00 H new ATOM 0 HG SER A 30 -12.116 1.571 -9.999 1.00 0.00 H new ATOM 407 N TRP A 31 -9.032 -1.189 -7.200 1.00 0.00 N ATOM 408 CA TRP A 31 -8.196 -2.374 -7.083 1.00 0.00 C ATOM 409 C TRP A 31 -8.991 -3.513 -6.421 1.00 0.00 C ATOM 410 O TRP A 31 -9.982 -3.246 -5.739 1.00 0.00 O ATOM 411 CB TRP A 31 -6.889 -2.098 -6.356 1.00 0.00 C ATOM 412 CG TRP A 31 -6.412 -0.685 -6.365 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.119 0.420 -5.942 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.039 -0.258 -6.430 1.00 0.00 C ATOM 415 NE1 TRP A 31 -6.319 1.538 -6.017 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.034 1.145 -6.264 1.00 0.00 C ATOM 417 CE3 TRP A 31 -3.840 -0.926 -6.652 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -3.871 1.896 -6.351 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -2.679 -0.183 -6.710 1.00 0.00 C ATOM 420 CH2 TRP A 31 -2.695 1.206 -6.608 1.00 0.00 C ATOM 0 H TRP A 31 -9.702 -1.075 -6.439 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.914 -2.685 -8.089 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.001 -2.414 -5.319 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.113 -2.723 -6.798 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.144 0.410 -5.603 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.634 2.502 -5.906 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.818 -1.999 -6.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.880 2.969 -6.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.734 -0.691 -6.838 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.774 1.757 -6.731 1.00 0.00 H new ATOM 431 N HIS A 32 -8.329 -4.661 -6.316 1.00 0.00 N ATOM 432 CA HIS A 32 -8.738 -5.716 -5.397 1.00 0.00 C ATOM 433 C HIS A 32 -8.136 -5.463 -4.012 1.00 0.00 C ATOM 434 O HIS A 32 -7.007 -4.984 -3.905 1.00 0.00 O ATOM 435 CB HIS A 32 -8.328 -7.136 -5.861 1.00 0.00 C ATOM 436 CG HIS A 32 -9.293 -7.720 -6.856 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.917 -8.130 -8.119 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.513 -8.276 -6.637 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.960 -8.703 -8.704 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.918 -8.847 -7.814 1.00 0.00 N ATOM 0 H HIS A 32 -7.498 -4.885 -6.863 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.827 -5.684 -5.367 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.333 -7.096 -6.305 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.264 -7.793 -4.994 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -7.992 -8.012 -8.533 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.062 -8.269 -5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.014 -9.002 -9.740 1.00 0.00 H new ATOM 448 N LYS A 33 -8.769 -6.063 -3.009 1.00 0.00 N ATOM 449 CA LYS A 33 -8.183 -6.186 -1.683 1.00 0.00 C ATOM 450 C LYS A 33 -6.879 -6.975 -1.747 1.00 0.00 C ATOM 451 O LYS A 33 -6.005 -6.823 -0.898 1.00 0.00 O ATOM 452 CB LYS A 33 -9.133 -6.876 -0.701 1.00 0.00 C ATOM 453 CG LYS A 33 -9.590 -8.262 -1.154 1.00 0.00 C ATOM 454 CD LYS A 33 -9.154 -9.370 -0.213 1.00 0.00 C ATOM 455 CE LYS A 33 -9.528 -9.170 1.195 1.00 0.00 C ATOM 456 NZ LYS A 33 -10.959 -9.490 1.428 1.00 0.00 N ATOM 0 H LYS A 33 -9.698 -6.475 -3.094 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.990 -5.174 -1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.638 -6.965 0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -10.009 -6.245 -0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.677 -8.271 -1.237 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.193 -8.462 -2.149 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.585 -10.310 -0.558 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.071 -9.474 -0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.905 -9.799 1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.334 -8.136 1.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.190 -9.338 2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.553 -8.873 0.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.138 -10.484 1.178 1.00 0.00 H new ATOM 470 N SER A 34 -6.783 -7.836 -2.756 1.00 0.00 N ATOM 471 CA SER A 34 -5.689 -8.793 -2.843 1.00 0.00 C ATOM 472 C SER A 34 -4.841 -8.523 -4.083 1.00 0.00 C ATOM 473 O SER A 34 -3.991 -9.334 -4.451 1.00 0.00 O ATOM 474 CB SER A 34 -6.199 -10.227 -2.827 1.00 0.00 C ATOM 475 OG SER A 34 -7.139 -10.455 -3.861 1.00 0.00 O ATOM 0 H SER A 34 -7.451 -7.889 -3.525 1.00 0.00 H new ATOM 0 HA SER A 34 -5.059 -8.665 -1.963 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.360 -10.914 -2.939 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.659 -10.440 -1.862 1.00 0.00 H new ATOM 0 HG SER A 34 -7.446 -11.385 -3.825 1.00 0.00 H new ATOM 481 N CYS A 35 -4.977 -7.315 -4.621 1.00 0.00 N ATOM 482 CA CYS A 35 -4.009 -6.783 -5.574 1.00 0.00 C ATOM 483 C CYS A 35 -3.393 -5.492 -5.035 1.00 0.00 C ATOM 484 O CYS A 35 -2.939 -4.648 -5.805 1.00 0.00 O ATOM 485 CB CYS A 35 -4.645 -6.566 -6.944 1.00 0.00 C ATOM 486 SG CYS A 35 -5.215 -8.080 -7.754 1.00 0.00 S ATOM 0 H CYS A 35 -5.751 -6.684 -4.412 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.212 -7.515 -5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.491 -5.887 -6.835 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.921 -6.072 -7.593 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.911 -7.773 -8.808 1.00 0.00 H new ATOM 491 N PHE A 36 -3.601 -5.264 -3.743 1.00 0.00 N ATOM 492 CA PHE A 36 -3.347 -3.966 -3.134 1.00 0.00 C ATOM 493 C PHE A 36 -1.930 -3.916 -2.566 1.00 0.00 C ATOM 494 O PHE A 36 -1.585 -4.692 -1.675 1.00 0.00 O ATOM 495 CB PHE A 36 -4.351 -3.601 -2.011 1.00 0.00 C ATOM 496 CG PHE A 36 -4.513 -2.117 -1.848 1.00 0.00 C ATOM 497 CD1 PHE A 36 -3.437 -1.231 -1.776 1.00 0.00 C ATOM 498 CD2 PHE A 36 -5.817 -1.618 -1.788 1.00 0.00 C ATOM 499 CE1 PHE A 36 -3.654 0.130 -1.540 1.00 0.00 C ATOM 500 CE2 PHE A 36 -6.054 -0.269 -1.584 1.00 0.00 C ATOM 501 CZ PHE A 36 -4.973 0.605 -1.449 1.00 0.00 C ATOM 0 H PHE A 36 -3.948 -5.969 -3.093 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.471 -3.233 -3.931 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.320 -4.047 -2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.011 -4.032 -1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.430 -1.599 -1.903 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.652 -2.294 -1.902 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.819 0.806 -1.429 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.066 0.104 -1.530 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.153 1.655 -1.273 1.00 0.00 H new ATOM 511 N ARG A 37 -1.074 -3.153 -3.237 1.00 0.00 N ATOM 512 CA ARG A 37 0.365 -3.238 -3.033 1.00 0.00 C ATOM 513 C ARG A 37 0.939 -1.852 -2.725 1.00 0.00 C ATOM 514 O ARG A 37 1.059 -1.023 -3.635 1.00 0.00 O ATOM 515 CB ARG A 37 1.082 -3.832 -4.250 1.00 0.00 C ATOM 516 CG ARG A 37 0.821 -3.103 -5.560 1.00 0.00 C ATOM 517 CD ARG A 37 1.256 -3.910 -6.735 1.00 0.00 C ATOM 518 NE ARG A 37 2.274 -3.228 -7.522 1.00 0.00 N ATOM 519 CZ ARG A 37 2.807 -3.743 -8.632 1.00 0.00 C ATOM 520 NH1 ARG A 37 2.587 -5.005 -8.989 1.00 0.00 N ATOM 521 NH2 ARG A 37 3.624 -2.991 -9.371 1.00 0.00 N ATOM 0 H ARG A 37 -1.357 -2.463 -3.933 1.00 0.00 H new ATOM 0 HA ARG A 37 0.533 -3.903 -2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.155 -3.833 -4.058 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.777 -4.873 -4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.242 -2.878 -5.646 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.349 -2.149 -5.558 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.646 -4.868 -6.392 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.394 -4.124 -7.366 1.00 0.00 H new ATOM 0 HE ARG A 37 2.595 -2.312 -7.210 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.999 -5.604 -8.409 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.006 -5.374 -9.842 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.835 -2.035 -9.085 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.038 -3.372 -10.222 1.00 0.00 H new ATOM 535 N CYS A 38 1.647 -1.778 -1.601 1.00 0.00 N ATOM 536 CA CYS A 38 2.559 -0.686 -1.310 1.00 0.00 C ATOM 537 C CYS A 38 3.623 -0.564 -2.400 1.00 0.00 C ATOM 538 O CYS A 38 4.712 -1.137 -2.270 1.00 0.00 O ATOM 539 CB CYS A 38 3.201 -0.864 0.068 1.00 0.00 C ATOM 540 SG CYS A 38 4.005 0.625 0.706 1.00 0.00 S ATOM 0 H CYS A 38 1.600 -2.482 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 38 1.986 0.241 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.435 -1.182 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.937 -1.666 0.013 1.00 0.00 H new ATOM 0 HG CYS A 38 3.980 0.608 2.006 1.00 0.00 H new ATOM 545 N ALA A 39 3.473 0.493 -3.203 1.00 0.00 N ATOM 546 CA ALA A 39 4.389 0.739 -4.307 1.00 0.00 C ATOM 547 C ALA A 39 5.803 0.989 -3.785 1.00 0.00 C ATOM 548 O ALA A 39 6.755 1.045 -4.565 1.00 0.00 O ATOM 549 CB ALA A 39 3.901 1.915 -5.147 1.00 0.00 C ATOM 0 H ALA A 39 2.730 1.185 -3.106 1.00 0.00 H new ATOM 0 HA ALA A 39 4.417 -0.146 -4.942 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.595 2.088 -5.969 1.00 0.00 H new ATOM 0 HB2 ALA A 39 2.913 1.690 -5.548 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.846 2.808 -4.525 1.00 0.00 H new ATOM 555 N LYS A 40 5.861 1.446 -2.534 1.00 0.00 N ATOM 556 CA LYS A 40 7.123 1.826 -1.919 1.00 0.00 C ATOM 557 C LYS A 40 7.880 0.591 -1.446 1.00 0.00 C ATOM 558 O LYS A 40 8.844 0.159 -2.075 1.00 0.00 O ATOM 559 CB LYS A 40 6.927 2.777 -0.738 1.00 0.00 C ATOM 560 CG LYS A 40 7.883 3.972 -0.742 1.00 0.00 C ATOM 561 CD LYS A 40 9.338 3.570 -0.894 1.00 0.00 C ATOM 562 CE LYS A 40 10.237 4.652 -1.327 1.00 0.00 C ATOM 563 NZ LYS A 40 9.820 5.214 -2.636 1.00 0.00 N ATOM 0 H LYS A 40 5.047 1.560 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 40 7.701 2.347 -2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.901 3.145 -0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.059 2.221 0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.611 4.644 -1.556 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.762 4.530 0.186 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.694 3.181 0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.401 2.754 -1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.245 5.442 -0.576 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.256 4.272 -1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.631 5.683 -3.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.478 4.447 -3.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.058 5.906 -2.490 1.00 0.00 H new ATOM 577 N CYS A 41 7.430 0.031 -0.323 1.00 0.00 N ATOM 578 CA CYS A 41 8.256 -0.911 0.429 1.00 0.00 C ATOM 579 C CYS A 41 8.218 -2.286 -0.220 1.00 0.00 C ATOM 580 O CYS A 41 9.099 -3.115 -0.007 1.00 0.00 O ATOM 581 CB CYS A 41 7.960 -0.899 1.909 1.00 0.00 C ATOM 582 SG CYS A 41 6.388 -1.573 2.465 1.00 0.00 S ATOM 0 H CYS A 41 6.511 0.210 0.081 1.00 0.00 H new ATOM 0 HA CYS A 41 9.293 -0.579 0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.755 -1.449 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.020 0.134 2.252 1.00 0.00 H new ATOM 0 HG CYS A 41 5.413 -0.899 1.930 1.00 0.00 H new ATOM 587 N GLY A 42 7.211 -2.490 -1.063 1.00 0.00 N ATOM 588 CA GLY A 42 7.082 -3.718 -1.832 1.00 0.00 C ATOM 589 C GLY A 42 6.246 -4.741 -1.070 1.00 0.00 C ATOM 590 O GLY A 42 6.345 -5.943 -1.311 1.00 0.00 O ATOM 0 H GLY A 42 6.467 -1.812 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.617 -3.504 -2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.070 -4.129 -2.040 1.00 0.00 H new ATOM 594 N LYS A 43 5.567 -4.259 -0.032 1.00 0.00 N ATOM 595 CA LYS A 43 4.655 -5.094 0.736 1.00 0.00 C ATOM 596 C LYS A 43 3.247 -5.024 0.149 1.00 0.00 C ATOM 597 O LYS A 43 2.537 -4.038 0.327 1.00 0.00 O ATOM 598 CB LYS A 43 4.602 -4.676 2.207 1.00 0.00 C ATOM 599 CG LYS A 43 5.829 -5.095 3.015 1.00 0.00 C ATOM 600 CD LYS A 43 5.768 -6.538 3.484 1.00 0.00 C ATOM 601 CE LYS A 43 6.383 -6.788 4.798 1.00 0.00 C ATOM 602 NZ LYS A 43 7.762 -7.321 4.660 1.00 0.00 N ATOM 0 H LYS A 43 5.633 -3.295 0.294 1.00 0.00 H new ATOM 0 HA LYS A 43 5.033 -6.115 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.495 -3.593 2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.713 -5.108 2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.723 -4.954 2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.927 -4.441 3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.724 -6.849 3.522 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.261 -7.167 2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.405 -5.862 5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.772 -7.496 5.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.166 -7.486 5.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.737 -8.217 4.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.350 -6.634 4.147 1.00 0.00 H new ATOM 616 N SER A 44 2.836 -6.120 -0.479 1.00 0.00 N ATOM 617 CA SER A 44 1.439 -6.311 -0.854 1.00 0.00 C ATOM 618 C SER A 44 0.602 -6.641 0.379 1.00 0.00 C ATOM 619 O SER A 44 0.860 -7.628 1.066 1.00 0.00 O ATOM 620 CB SER A 44 1.290 -7.383 -1.924 1.00 0.00 C ATOM 621 OG SER A 44 2.040 -7.068 -3.084 1.00 0.00 O ATOM 0 H SER A 44 3.451 -6.891 -0.740 1.00 0.00 H new ATOM 0 HA SER A 44 1.071 -5.378 -1.281 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.619 -8.343 -1.527 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.238 -7.491 -2.188 1.00 0.00 H new ATOM 0 HG SER A 44 1.924 -7.777 -3.751 1.00 0.00 H new ATOM 627 N LEU A 45 -0.200 -5.659 0.790 1.00 0.00 N ATOM 628 CA LEU A 45 -1.025 -5.793 1.978 1.00 0.00 C ATOM 629 C LEU A 45 -2.418 -5.210 1.726 1.00 0.00 C ATOM 630 O LEU A 45 -2.832 -5.068 0.574 1.00 0.00 O ATOM 631 CB LEU A 45 -0.287 -5.140 3.155 1.00 0.00 C ATOM 632 CG LEU A 45 0.469 -3.854 2.871 1.00 0.00 C ATOM 633 CD1 LEU A 45 -0.491 -2.704 2.599 1.00 0.00 C ATOM 634 CD2 LEU A 45 1.351 -3.532 4.074 1.00 0.00 C ATOM 0 H LEU A 45 -0.292 -4.762 0.313 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.187 -6.841 2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.015 -4.938 3.940 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.420 -5.866 3.556 1.00 0.00 H new ATOM 0 HG LEU A 45 1.084 -3.987 1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.077 -1.795 2.399 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.110 -2.943 1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.129 -2.549 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.901 -2.610 3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.728 -3.408 4.959 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.055 -4.348 4.238 1.00 0.00 H new ATOM 646 N GLU A 46 -3.208 -5.146 2.794 1.00 0.00 N ATOM 647 CA GLU A 46 -4.659 -5.021 2.678 1.00 0.00 C ATOM 648 C GLU A 46 -5.129 -3.730 3.346 1.00 0.00 C ATOM 649 O GLU A 46 -4.320 -2.878 3.706 1.00 0.00 O ATOM 650 CB GLU A 46 -5.285 -6.249 3.326 1.00 0.00 C ATOM 651 CG GLU A 46 -4.888 -7.576 2.736 1.00 0.00 C ATOM 652 CD GLU A 46 -4.109 -8.523 3.606 1.00 0.00 C ATOM 653 OE1 GLU A 46 -4.211 -8.569 4.820 1.00 0.00 O ATOM 654 OE2 GLU A 46 -3.226 -9.129 2.963 1.00 0.00 O ATOM 0 H GLU A 46 -2.866 -5.179 3.754 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.964 -4.969 1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.024 -6.251 4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.369 -6.156 3.265 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.797 -8.086 2.415 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.298 -7.382 1.840 1.00 0.00 H new ATOM 661 N SER A 47 -6.444 -3.540 3.348 1.00 0.00 N ATOM 662 CA SER A 47 -7.038 -2.264 3.724 1.00 0.00 C ATOM 663 C SER A 47 -6.678 -1.912 5.164 1.00 0.00 C ATOM 664 O SER A 47 -6.406 -0.756 5.480 1.00 0.00 O ATOM 665 CB SER A 47 -8.548 -2.269 3.520 1.00 0.00 C ATOM 666 OG SER A 47 -8.896 -1.843 2.215 1.00 0.00 O ATOM 0 H SER A 47 -7.121 -4.258 3.092 1.00 0.00 H new ATOM 0 HA SER A 47 -6.626 -1.495 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 47 -8.936 -3.273 3.692 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.018 -1.615 4.255 1.00 0.00 H new ATOM 0 HG SER A 47 -9.871 -1.859 2.115 1.00 0.00 H new ATOM 672 N THR A 48 -6.822 -2.898 6.043 1.00 0.00 N ATOM 673 CA THR A 48 -6.700 -2.677 7.477 1.00 0.00 C ATOM 674 C THR A 48 -5.307 -2.161 7.820 1.00 0.00 C ATOM 675 O THR A 48 -5.107 -1.520 8.850 1.00 0.00 O ATOM 676 CB THR A 48 -7.027 -3.994 8.299 1.00 0.00 C ATOM 677 OG1 THR A 48 -8.318 -4.467 7.801 1.00 0.00 O ATOM 678 CG2 THR A 48 -7.035 -3.789 9.813 1.00 0.00 C ATOM 0 H THR A 48 -7.025 -3.863 5.784 1.00 0.00 H new ATOM 0 HA THR A 48 -7.433 -1.921 7.761 1.00 0.00 H new ATOM 0 HB THR A 48 -6.240 -4.733 8.146 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.572 -5.286 8.276 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.266 -4.733 10.307 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.055 -3.440 10.138 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.790 -3.048 10.076 1.00 0.00 H new ATOM 686 N THR A 49 -4.404 -2.278 6.849 1.00 0.00 N ATOM 687 CA THR A 49 -3.008 -1.922 7.064 1.00 0.00 C ATOM 688 C THR A 49 -2.411 -1.322 5.794 1.00 0.00 C ATOM 689 O THR A 49 -1.216 -1.467 5.533 1.00 0.00 O ATOM 690 CB THR A 49 -2.157 -3.171 7.545 1.00 0.00 C ATOM 691 OG1 THR A 49 -2.961 -3.833 8.572 1.00 0.00 O ATOM 692 CG2 THR A 49 -0.762 -2.809 8.053 1.00 0.00 C ATOM 0 H THR A 49 -4.615 -2.615 5.910 1.00 0.00 H new ATOM 0 HA THR A 49 -2.972 -1.174 7.856 1.00 0.00 H new ATOM 0 HB THR A 49 -1.957 -3.831 6.701 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.481 -4.619 8.907 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.242 -3.715 8.364 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.199 -2.323 7.256 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.849 -2.131 8.902 1.00 0.00 H new ATOM 700 N LEU A 50 -3.201 -0.476 5.141 1.00 0.00 N ATOM 701 CA LEU A 50 -2.721 0.328 4.028 1.00 0.00 C ATOM 702 C LEU A 50 -3.265 1.752 4.127 1.00 0.00 C ATOM 703 O LEU A 50 -4.060 2.061 5.013 1.00 0.00 O ATOM 704 CB LEU A 50 -3.104 -0.389 2.724 1.00 0.00 C ATOM 705 CG LEU A 50 -4.551 -0.278 2.277 1.00 0.00 C ATOM 706 CD1 LEU A 50 -4.818 1.067 1.617 1.00 0.00 C ATOM 707 CD2 LEU A 50 -4.850 -1.411 1.300 1.00 0.00 C ATOM 0 H LEU A 50 -4.185 -0.330 5.368 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.636 0.429 4.050 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.472 -0.001 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.864 -1.446 2.835 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.201 -0.354 3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -5.862 1.119 1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.610 1.868 2.326 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.174 1.178 0.745 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.887 -1.343 0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.189 -1.331 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -4.688 -2.369 1.794 1.00 0.00 H new ATOM 719 N ALA A 51 -2.963 2.547 3.106 1.00 0.00 N ATOM 720 CA ALA A 51 -3.601 3.844 2.922 1.00 0.00 C ATOM 721 C ALA A 51 -3.473 4.295 1.469 1.00 0.00 C ATOM 722 O ALA A 51 -2.416 4.153 0.857 1.00 0.00 O ATOM 723 CB ALA A 51 -2.993 4.873 3.870 1.00 0.00 C ATOM 0 H ALA A 51 -2.276 2.313 2.389 1.00 0.00 H new ATOM 0 HA ALA A 51 -4.661 3.752 3.157 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.479 5.837 3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.138 4.549 4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.927 4.970 3.667 1.00 0.00 H new ATOM 729 N ASP A 52 -4.499 5.000 1.003 1.00 0.00 N ATOM 730 CA ASP A 52 -4.441 5.696 -0.275 1.00 0.00 C ATOM 731 C ASP A 52 -3.907 7.112 -0.085 1.00 0.00 C ATOM 732 O ASP A 52 -4.088 7.718 0.969 1.00 0.00 O ATOM 733 CB ASP A 52 -5.774 5.625 -1.017 1.00 0.00 C ATOM 734 CG ASP A 52 -6.940 6.158 -0.206 1.00 0.00 C ATOM 735 OD1 ASP A 52 -7.273 5.617 0.859 1.00 0.00 O ATOM 736 OD2 ASP A 52 -7.538 7.149 -0.680 1.00 0.00 O ATOM 0 H ASP A 52 -5.386 5.104 1.496 1.00 0.00 H new ATOM 0 HA ASP A 52 -3.731 5.186 -0.926 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -5.696 6.192 -1.945 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -5.974 4.589 -1.292 1.00 0.00 H new ATOM 741 N LYS A 53 -3.131 7.564 -1.065 1.00 0.00 N ATOM 742 CA LYS A 53 -2.356 8.791 -0.931 1.00 0.00 C ATOM 743 C LYS A 53 -2.150 9.441 -2.295 1.00 0.00 C ATOM 744 O LYS A 53 -1.221 9.101 -3.024 1.00 0.00 O ATOM 745 CB LYS A 53 -0.991 8.534 -0.291 1.00 0.00 C ATOM 746 CG LYS A 53 -0.549 9.625 0.685 1.00 0.00 C ATOM 747 CD LYS A 53 -0.247 9.095 2.075 1.00 0.00 C ATOM 748 CE LYS A 53 0.830 9.803 2.785 1.00 0.00 C ATOM 749 NZ LYS A 53 2.169 9.389 2.296 1.00 0.00 N ATOM 0 H LYS A 53 -3.022 7.096 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 53 -2.923 9.458 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.021 7.580 0.235 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.243 8.440 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 53 0.339 10.119 0.290 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.331 10.381 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.156 9.150 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.020 8.041 1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 53 0.709 10.878 2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.754 9.604 3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 2.905 9.907 2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.293 8.367 2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 2.249 9.602 1.281 1.00 0.00 H new ATOM 763 N ASP A 54 -2.966 10.453 -2.578 1.00 0.00 N ATOM 764 CA ASP A 54 -2.703 11.368 -3.682 1.00 0.00 C ATOM 765 C ASP A 54 -2.680 10.611 -5.006 1.00 0.00 C ATOM 766 O ASP A 54 -2.073 11.055 -5.978 1.00 0.00 O ATOM 767 CB ASP A 54 -1.462 12.218 -3.424 1.00 0.00 C ATOM 768 CG ASP A 54 -1.651 13.234 -2.314 1.00 0.00 C ATOM 769 OD1 ASP A 54 -2.753 13.769 -2.126 1.00 0.00 O ATOM 770 OD2 ASP A 54 -0.652 13.465 -1.599 1.00 0.00 O ATOM 0 H ASP A 54 -3.817 10.659 -2.055 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.521 12.084 -3.756 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -0.628 11.564 -3.170 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -1.190 12.739 -4.342 1.00 0.00 H new ATOM 775 N GLY A 55 -3.400 9.495 -5.038 1.00 0.00 N ATOM 776 CA GLY A 55 -3.636 8.769 -6.279 1.00 0.00 C ATOM 777 C GLY A 55 -2.756 7.525 -6.345 1.00 0.00 C ATOM 778 O GLY A 55 -3.123 6.523 -6.956 1.00 0.00 O ATOM 0 H GLY A 55 -3.831 9.073 -4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.686 8.483 -6.346 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.427 9.416 -7.131 1.00 0.00 H new ATOM 782 N GLU A 56 -1.622 7.591 -5.657 1.00 0.00 N ATOM 783 CA GLU A 56 -0.791 6.412 -5.435 1.00 0.00 C ATOM 784 C GLU A 56 -0.953 5.930 -3.989 1.00 0.00 C ATOM 785 O GLU A 56 -1.755 6.480 -3.237 1.00 0.00 O ATOM 786 CB GLU A 56 0.651 6.788 -5.741 1.00 0.00 C ATOM 787 CG GLU A 56 1.219 7.926 -4.935 1.00 0.00 C ATOM 788 CD GLU A 56 2.586 8.430 -5.308 1.00 0.00 C ATOM 789 OE1 GLU A 56 3.478 7.592 -5.054 1.00 0.00 O ATOM 790 OE2 GLU A 56 2.817 9.580 -5.637 1.00 0.00 O ATOM 0 H GLU A 56 -1.256 8.448 -5.243 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.093 5.593 -6.088 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.276 5.909 -5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.723 7.045 -6.798 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.524 8.763 -4.999 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.249 7.616 -3.891 1.00 0.00 H new ATOM 797 N ILE A 57 -0.371 4.767 -3.709 1.00 0.00 N ATOM 798 CA ILE A 57 -0.770 3.965 -2.555 1.00 0.00 C ATOM 799 C ILE A 57 0.458 3.546 -1.751 1.00 0.00 C ATOM 800 O ILE A 57 1.592 3.732 -2.198 1.00 0.00 O ATOM 801 CB ILE A 57 -1.624 2.730 -3.024 1.00 0.00 C ATOM 802 CG1 ILE A 57 -0.731 1.772 -3.855 1.00 0.00 C ATOM 803 CG2 ILE A 57 -2.897 3.146 -3.795 1.00 0.00 C ATOM 804 CD1 ILE A 57 -1.334 0.362 -4.071 1.00 0.00 C ATOM 0 H ILE A 57 0.379 4.358 -4.266 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.398 4.565 -1.896 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.979 2.204 -2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.540 2.225 -4.828 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.233 1.669 -3.356 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.448 2.255 -4.095 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.526 3.763 -3.153 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.616 3.714 -4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.645 -0.242 -4.661 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.499 -0.115 -3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.284 0.449 -4.599 1.00 0.00 H new ATOM 816 N TYR A 58 0.226 3.208 -0.487 1.00 0.00 N ATOM 817 CA TYR A 58 1.288 3.221 0.525 1.00 0.00 C ATOM 818 C TYR A 58 0.704 2.763 1.866 1.00 0.00 C ATOM 819 O TYR A 58 -0.501 2.903 2.093 1.00 0.00 O ATOM 820 CB TYR A 58 1.909 4.619 0.644 1.00 0.00 C ATOM 821 CG TYR A 58 3.395 4.629 0.978 1.00 0.00 C ATOM 822 CD1 TYR A 58 3.831 4.393 2.287 1.00 0.00 C ATOM 823 CD2 TYR A 58 4.297 5.216 0.088 1.00 0.00 C ATOM 824 CE1 TYR A 58 5.152 4.629 2.664 1.00 0.00 C ATOM 825 CE2 TYR A 58 5.605 5.508 0.463 1.00 0.00 C ATOM 826 CZ TYR A 58 6.041 5.173 1.738 1.00 0.00 C ATOM 827 OH TYR A 58 7.314 5.537 2.092 1.00 0.00 O ATOM 0 H TYR A 58 -0.687 2.921 -0.134 1.00 0.00 H new ATOM 0 HA TYR A 58 2.082 2.537 0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.758 5.150 -0.296 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.374 5.175 1.414 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.130 4.021 3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.972 5.449 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.484 4.393 3.664 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.276 5.991 -0.232 1.00 0.00 H new ATOM 0 HH TYR A 58 7.626 4.965 2.824 1.00 0.00 H new ATOM 837 N CYS A 59 1.502 2.034 2.648 1.00 0.00 N ATOM 838 CA CYS A 59 0.944 1.009 3.541 1.00 0.00 C ATOM 839 C CYS A 59 0.870 1.506 4.970 1.00 0.00 C ATOM 840 O CYS A 59 1.613 2.402 5.376 1.00 0.00 O ATOM 841 CB CYS A 59 1.576 -0.342 3.340 1.00 0.00 C ATOM 842 SG CYS A 59 3.172 -0.707 4.055 1.00 0.00 S ATOM 0 H CYS A 59 2.517 2.128 2.684 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.095 0.832 3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.875 -1.086 3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.660 -0.502 2.265 1.00 0.00 H new ATOM 0 HG CYS A 59 3.944 0.333 3.946 1.00 0.00 H new ATOM 847 N LYS A 60 -0.018 0.889 5.750 1.00 0.00 N ATOM 848 CA LYS A 60 -0.040 1.097 7.194 1.00 0.00 C ATOM 849 C LYS A 60 1.130 0.345 7.843 1.00 0.00 C ATOM 850 O LYS A 60 1.715 0.847 8.808 1.00 0.00 O ATOM 851 CB LYS A 60 -1.345 0.615 7.822 1.00 0.00 C ATOM 852 CG LYS A 60 -1.698 1.312 9.137 1.00 0.00 C ATOM 853 CD LYS A 60 -1.677 0.376 10.332 1.00 0.00 C ATOM 854 CE LYS A 60 -3.003 -0.003 10.845 1.00 0.00 C ATOM 855 NZ LYS A 60 -2.930 -1.220 11.693 1.00 0.00 N ATOM 0 H LYS A 60 -0.729 0.243 5.405 1.00 0.00 H new ATOM 0 HA LYS A 60 0.048 2.169 7.370 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.157 0.770 7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -1.276 -0.458 7.999 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -0.995 2.127 9.309 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.689 1.758 9.050 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.138 -0.530 10.056 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -1.114 0.850 11.136 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.420 0.821 11.424 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.681 -0.180 10.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -3.881 -1.460 12.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.555 -2.012 11.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -2.302 -1.042 12.503 1.00 0.00 H new ATOM 869 N GLY A 61 1.707 -0.557 7.051 1.00 0.00 N ATOM 870 CA GLY A 61 2.986 -1.170 7.365 1.00 0.00 C ATOM 871 C GLY A 61 4.097 -0.130 7.402 1.00 0.00 C ATOM 872 O GLY A 61 5.201 -0.396 7.875 1.00 0.00 O ATOM 0 H GLY A 61 1.297 -0.880 6.175 1.00 0.00 H new ATOM 0 HA2 GLY A 61 2.924 -1.675 8.329 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.221 -1.931 6.621 1.00 0.00 H new ATOM 876 N CYS A 62 3.771 1.084 6.962 1.00 0.00 N ATOM 877 CA CYS A 62 4.805 2.075 6.649 1.00 0.00 C ATOM 878 C CYS A 62 4.628 3.290 7.572 1.00 0.00 C ATOM 879 O CYS A 62 5.492 3.555 8.409 1.00 0.00 O ATOM 880 CB CYS A 62 4.735 2.491 5.185 1.00 0.00 C ATOM 881 SG CYS A 62 5.957 1.713 4.103 1.00 0.00 S ATOM 0 H CYS A 62 2.814 1.404 6.815 1.00 0.00 H new ATOM 0 HA CYS A 62 5.788 1.635 6.815 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.739 2.261 4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.857 3.573 5.125 1.00 0.00 H new ATOM 0 HG CYS A 62 6.184 2.483 3.080 1.00 0.00 H new ATOM 886 N TYR A 63 3.374 3.728 7.665 1.00 0.00 N ATOM 887 CA TYR A 63 2.956 4.679 8.684 1.00 0.00 C ATOM 888 C TYR A 63 3.200 4.109 10.079 1.00 0.00 C ATOM 889 O TYR A 63 3.211 4.834 11.069 1.00 0.00 O ATOM 890 CB TYR A 63 1.474 5.070 8.504 1.00 0.00 C ATOM 891 CG TYR A 63 1.223 6.560 8.482 1.00 0.00 C ATOM 892 CD1 TYR A 63 1.845 7.366 7.529 1.00 0.00 C ATOM 893 CD2 TYR A 63 0.312 7.159 9.354 1.00 0.00 C ATOM 894 CE1 TYR A 63 1.576 8.728 7.443 1.00 0.00 C ATOM 895 CE2 TYR A 63 0.018 8.519 9.273 1.00 0.00 C ATOM 896 CZ TYR A 63 0.657 9.301 8.312 1.00 0.00 C ATOM 897 OH TYR A 63 0.375 10.631 8.162 1.00 0.00 O ATOM 0 H TYR A 63 2.625 3.434 7.038 1.00 0.00 H new ATOM 0 HA TYR A 63 3.555 5.582 8.571 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.107 4.638 7.573 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.893 4.627 9.313 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.551 6.923 6.842 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.175 6.556 10.107 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.079 9.336 6.705 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.698 8.963 9.949 1.00 0.00 H new ATOM 0 HH TYR A 63 -0.284 10.903 8.834 1.00 0.00 H new ATOM 907 N ALA A 64 3.532 2.821 10.105 1.00 0.00 N ATOM 908 CA ALA A 64 3.978 2.166 11.326 1.00 0.00 C ATOM 909 C ALA A 64 5.493 1.995 11.318 1.00 0.00 C ATOM 910 O ALA A 64 6.212 2.620 12.095 1.00 0.00 O ATOM 911 CB ALA A 64 3.275 0.821 11.491 1.00 0.00 C ATOM 0 H ALA A 64 3.499 2.210 9.289 1.00 0.00 H new ATOM 0 HA ALA A 64 3.716 2.794 12.177 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.618 0.341 12.408 1.00 0.00 H new ATOM 0 HB2 ALA A 64 2.198 0.978 11.544 1.00 0.00 H new ATOM 0 HB3 ALA A 64 3.507 0.182 10.639 1.00 0.00 H new ATOM 917 N LYS A 65 5.984 1.163 10.401 1.00 0.00 N ATOM 918 CA LYS A 65 7.306 0.559 10.556 1.00 0.00 C ATOM 919 C LYS A 65 8.387 1.625 10.642 1.00 0.00 C ATOM 920 O LYS A 65 9.426 1.427 11.270 1.00 0.00 O ATOM 921 CB LYS A 65 7.627 -0.386 9.394 1.00 0.00 C ATOM 922 CG LYS A 65 6.995 -1.771 9.529 1.00 0.00 C ATOM 923 CD LYS A 65 7.314 -2.688 8.364 1.00 0.00 C ATOM 924 CE LYS A 65 8.417 -3.632 8.604 1.00 0.00 C ATOM 925 NZ LYS A 65 7.924 -5.028 8.720 1.00 0.00 N ATOM 0 H LYS A 65 5.491 0.893 9.550 1.00 0.00 H new ATOM 0 HA LYS A 65 7.288 -0.012 11.484 1.00 0.00 H new ATOM 0 HB2 LYS A 65 7.286 0.069 8.464 1.00 0.00 H new ATOM 0 HB3 LYS A 65 8.709 -0.497 9.317 1.00 0.00 H new ATOM 0 HG2 LYS A 65 7.342 -2.233 10.453 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.914 -1.663 9.613 1.00 0.00 H new ATOM 0 HD2 LYS A 65 6.418 -3.255 8.111 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.560 -2.077 7.496 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.137 -3.566 7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.943 -3.354 9.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 8.727 -5.667 8.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 7.255 -5.095 9.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.444 -5.301 7.839 1.00 0.00 H new ATOM 939 N ASN A 66 8.153 2.736 9.951 1.00 0.00 N ATOM 940 CA ASN A 66 9.047 3.882 10.010 1.00 0.00 C ATOM 941 C ASN A 66 8.251 5.183 9.925 1.00 0.00 C ATOM 942 O ASN A 66 8.734 6.176 9.382 1.00 0.00 O ATOM 943 CB ASN A 66 10.175 3.773 8.987 1.00 0.00 C ATOM 944 CG ASN A 66 11.169 2.671 9.304 1.00 0.00 C ATOM 945 OD1 ASN A 66 10.876 1.481 9.113 1.00 0.00 O ATOM 946 ND2 ASN A 66 12.310 3.053 9.877 1.00 0.00 N ATOM 0 H ASN A 66 7.346 2.865 9.341 1.00 0.00 H new ATOM 0 HA ASN A 66 9.548 3.892 10.978 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.746 3.593 8.001 1.00 0.00 H new ATOM 0 HB3 ASN A 66 10.703 4.725 8.936 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.988 2.353 10.180 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.506 4.045 10.012 1.00 0.00 H new