USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 449 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 24 ASN : amide:sc= -5.02! C(o=-15!,f=-23!) USER MOD Set 1.2: A 26 CYS SG : rot -106:sc= 0.278! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -7.63! C(o=-15!,f=-13!) USER MOD Set 1.4: A 46 CYS SG : rot 137:sc= -4.16! USER MOD Set 1.5: A 49 CYS SG : rot -56:sc= 1.76 USER MOD Set 1.6: A 51 THR OG1 : rot 96:sc= 0.25! USER MOD Set 2.1: A 6 CYS SG : rot 43:sc= -8.24! USER MOD Set 2.2: A 9 CYS SG : rot -138:sc= -7.55! USER MOD Set 2.3: A 12 THR OG1 : rot 166:sc= -3.84! USER MOD Set 2.4: A 31 CYS SG : rot -146:sc= -5.34! USER MOD Set 2.5: A 33 SER OG : rot 130:sc= 0.401 USER MOD Set 2.6: A 34 CYS SG : rot 19:sc= -6.73! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -4.24! USER MOD Single : A 13 LYS NZ :NH3+ 146:sc= -3.06! (180deg=-5.72!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -2.02 K(o=-2,f=-3.9!) USER MOD Single : A 18 SER OG : rot -61:sc= 0.165 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 144:sc= -1.54 (180deg=-2.52!) USER MOD Single : A 29 THR OG1 : rot 22:sc= 0.744 USER MOD Single : A 45 ASN : amide:sc= -1.61 K(o=-1.6,f=-0.72) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= -0.101 USER MOD Single : A 57 ASN : amide:sc= -12.2! C(o=-12!,f=-14!) USER MOD Single : A 61 GLN : amide:sc= -3.45! C(o=-3.5!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 61 N GLY A 5 -7.689 -6.982 -2.098 1.00 0.00 N ATOM 62 CA GLY A 5 -6.756 -5.950 -2.633 1.00 0.00 C ATOM 63 C GLY A 5 -6.068 -5.233 -1.470 1.00 0.00 C ATOM 64 O GLY A 5 -5.304 -5.826 -0.734 1.00 0.00 O ATOM 0 HA2 GLY A 5 -6.012 -6.417 -3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.303 -5.232 -3.245 1.00 0.00 H new ATOM 68 N CYS A 6 -6.324 -3.961 -1.303 1.00 0.00 N ATOM 69 CA CYS A 6 -5.680 -3.206 -0.194 1.00 0.00 C ATOM 70 C CYS A 6 -5.593 -4.059 1.083 1.00 0.00 C ATOM 71 O CYS A 6 -6.575 -4.244 1.774 1.00 0.00 O ATOM 72 CB CYS A 6 -6.589 -1.995 0.038 1.00 0.00 C ATOM 73 SG CYS A 6 -6.201 -1.276 1.635 1.00 0.00 S ATOM 0 H CYS A 6 -6.954 -3.414 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.658 -2.920 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.445 -1.258 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.636 -2.297 0.005 1.00 0.00 H new ATOM 0 HG CYS A 6 -4.911 -1.227 1.787 1.00 0.00 H new ATOM 78 N PRO A 7 -4.408 -4.532 1.360 1.00 0.00 N ATOM 79 CA PRO A 7 -4.172 -5.348 2.570 1.00 0.00 C ATOM 80 C PRO A 7 -3.844 -4.459 3.786 1.00 0.00 C ATOM 81 O PRO A 7 -3.849 -4.916 4.911 1.00 0.00 O ATOM 82 CB PRO A 7 -2.964 -6.193 2.185 1.00 0.00 C ATOM 83 CG PRO A 7 -2.242 -5.413 1.123 1.00 0.00 C ATOM 84 CD PRO A 7 -3.187 -4.369 0.573 1.00 0.00 C ATOM 0 HA PRO A 7 -5.041 -5.938 2.860 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.320 -6.370 3.046 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.273 -7.169 1.812 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.353 -4.939 1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.906 -6.077 0.327 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.776 -3.365 0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.375 -4.524 -0.489 1.00 0.00 H new ATOM 92 N ARG A 8 -3.548 -3.200 3.573 1.00 0.00 N ATOM 93 CA ARG A 8 -3.211 -2.305 4.729 1.00 0.00 C ATOM 94 C ARG A 8 -4.429 -1.478 5.158 1.00 0.00 C ATOM 95 O ARG A 8 -4.876 -1.552 6.285 1.00 0.00 O ATOM 96 CB ARG A 8 -2.102 -1.379 4.213 1.00 0.00 C ATOM 97 CG ARG A 8 -1.208 -0.937 5.371 1.00 0.00 C ATOM 98 CD ARG A 8 0.253 -0.947 4.915 1.00 0.00 C ATOM 99 NE ARG A 8 0.976 -1.723 5.961 1.00 0.00 N ATOM 100 CZ ARG A 8 1.135 -1.218 7.154 1.00 0.00 C ATOM 101 NH1 ARG A 8 1.885 -0.164 7.321 1.00 0.00 N ATOM 102 NH2 ARG A 8 0.543 -1.768 8.179 1.00 0.00 N ATOM 0 H ARG A 8 -3.525 -2.754 2.656 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.899 -2.881 5.600 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.507 -1.896 3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.541 -0.507 3.729 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.491 0.062 5.703 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.340 -1.605 6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.358 -1.412 3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.648 0.066 4.831 1.00 0.00 H new ATOM 0 HE ARG A 8 1.347 -2.648 5.745 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.347 0.265 6.519 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.009 0.231 8.253 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.044 -2.592 8.047 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.667 -1.374 9.112 1.00 0.00 H new ATOM 116 N CYS A 9 -4.961 -0.683 4.270 1.00 0.00 N ATOM 117 CA CYS A 9 -6.150 0.161 4.638 1.00 0.00 C ATOM 118 C CYS A 9 -7.438 -0.373 4.004 1.00 0.00 C ATOM 119 O CYS A 9 -8.213 0.393 3.473 1.00 0.00 O ATOM 120 CB CYS A 9 -5.895 1.595 4.112 1.00 0.00 C ATOM 121 SG CYS A 9 -4.425 1.734 3.038 1.00 0.00 S ATOM 0 H CYS A 9 -4.632 -0.577 3.310 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.274 0.143 5.721 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.772 1.930 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.778 2.268 4.961 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.765 2.812 3.343 1.00 0.00 H new ATOM 126 N LYS A 10 -7.643 -1.675 4.024 1.00 0.00 N ATOM 127 CA LYS A 10 -8.864 -2.287 3.388 1.00 0.00 C ATOM 128 C LYS A 10 -9.992 -1.258 3.222 1.00 0.00 C ATOM 129 O LYS A 10 -10.856 -1.112 4.064 1.00 0.00 O ATOM 130 CB LYS A 10 -9.283 -3.417 4.336 1.00 0.00 C ATOM 131 CG LYS A 10 -9.912 -2.831 5.602 1.00 0.00 C ATOM 132 CD LYS A 10 -9.685 -3.786 6.776 1.00 0.00 C ATOM 133 CE LYS A 10 -10.085 -5.205 6.368 1.00 0.00 C ATOM 134 NZ LYS A 10 -9.961 -6.013 7.613 1.00 0.00 N ATOM 0 H LYS A 10 -7.010 -2.347 4.458 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.651 -2.653 2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.994 -4.076 3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.416 -4.024 4.598 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.473 -1.858 5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.980 -2.672 5.450 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.638 -3.765 7.078 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.271 -3.465 7.637 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.103 -5.232 5.980 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.434 -5.588 5.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.219 -7.000 7.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.980 -5.974 7.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.597 -5.629 8.341 1.00 0.00 H new ATOM 148 N THR A 11 -9.981 -0.523 2.142 1.00 0.00 N ATOM 149 CA THR A 11 -11.039 0.507 1.946 1.00 0.00 C ATOM 150 C THR A 11 -10.844 1.245 0.616 1.00 0.00 C ATOM 151 O THR A 11 -11.785 1.542 -0.090 1.00 0.00 O ATOM 152 CB THR A 11 -10.837 1.470 3.132 1.00 0.00 C ATOM 153 OG1 THR A 11 -12.083 2.033 3.507 1.00 0.00 O ATOM 154 CG2 THR A 11 -9.852 2.593 2.752 1.00 0.00 C ATOM 0 H THR A 11 -9.291 -0.591 1.394 1.00 0.00 H new ATOM 0 HA THR A 11 -12.041 0.078 1.911 1.00 0.00 H new ATOM 0 HB THR A 11 -10.423 0.911 3.971 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.952 2.644 4.262 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.721 3.264 3.601 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.890 2.157 2.482 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.248 3.153 1.905 1.00 0.00 H new ATOM 162 N THR A 12 -9.626 1.580 0.307 1.00 0.00 N ATOM 163 CA THR A 12 -9.335 2.343 -0.938 1.00 0.00 C ATOM 164 C THR A 12 -10.208 1.897 -2.114 1.00 0.00 C ATOM 165 O THR A 12 -11.339 2.314 -2.239 1.00 0.00 O ATOM 166 CB THR A 12 -7.860 2.088 -1.218 1.00 0.00 C ATOM 167 OG1 THR A 12 -7.114 2.393 -0.056 1.00 0.00 O ATOM 168 CG2 THR A 12 -7.412 2.979 -2.370 1.00 0.00 C ATOM 0 H THR A 12 -8.807 1.355 0.871 1.00 0.00 H new ATOM 0 HA THR A 12 -9.556 3.403 -0.812 1.00 0.00 H new ATOM 0 HB THR A 12 -7.701 1.044 -1.487 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.211 2.022 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.356 2.803 -2.577 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.000 2.748 -3.258 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.559 4.025 -2.100 1.00 0.00 H new ATOM 176 N LYS A 13 -9.691 1.085 -2.996 1.00 0.00 N ATOM 177 CA LYS A 13 -10.498 0.666 -4.170 1.00 0.00 C ATOM 178 C LYS A 13 -11.937 0.352 -3.756 1.00 0.00 C ATOM 179 O LYS A 13 -12.868 0.678 -4.463 1.00 0.00 O ATOM 180 CB LYS A 13 -9.770 -0.549 -4.743 1.00 0.00 C ATOM 181 CG LYS A 13 -10.096 -1.792 -3.922 1.00 0.00 C ATOM 182 CD LYS A 13 -9.314 -1.746 -2.612 1.00 0.00 C ATOM 183 CE LYS A 13 -9.610 -3.010 -1.799 1.00 0.00 C ATOM 184 NZ LYS A 13 -9.175 -4.137 -2.668 1.00 0.00 N ATOM 0 H LYS A 13 -8.749 0.697 -2.952 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.585 1.452 -4.921 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.064 -0.702 -5.781 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.694 -0.373 -4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.166 -1.839 -3.719 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.838 -2.691 -4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.246 -1.673 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.591 -0.860 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.067 -3.008 -0.854 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.670 -3.085 -1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.798 -4.905 -2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.987 -4.487 -3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.435 -3.807 -3.320 1.00 0.00 H new ATOM 198 N TYR A 14 -12.145 -0.232 -2.607 1.00 0.00 N ATOM 199 CA TYR A 14 -13.547 -0.485 -2.190 1.00 0.00 C ATOM 200 C TYR A 14 -14.257 0.872 -2.192 1.00 0.00 C ATOM 201 O TYR A 14 -15.314 1.040 -2.767 1.00 0.00 O ATOM 202 CB TYR A 14 -13.455 -1.116 -0.791 1.00 0.00 C ATOM 203 CG TYR A 14 -14.830 -1.546 -0.318 1.00 0.00 C ATOM 204 CD1 TYR A 14 -15.959 -1.336 -1.124 1.00 0.00 C ATOM 205 CD2 TYR A 14 -14.972 -2.162 0.932 1.00 0.00 C ATOM 206 CE1 TYR A 14 -17.223 -1.741 -0.679 1.00 0.00 C ATOM 207 CE2 TYR A 14 -16.237 -2.565 1.375 1.00 0.00 C ATOM 208 CZ TYR A 14 -17.362 -2.355 0.571 1.00 0.00 C ATOM 209 OH TYR A 14 -18.609 -2.754 1.010 1.00 0.00 O ATOM 0 H TYR A 14 -11.422 -0.537 -1.955 1.00 0.00 H new ATOM 0 HA TYR A 14 -14.108 -1.155 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.786 -1.976 -0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -13.028 -0.400 -0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -15.853 -0.862 -2.088 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -14.105 -2.326 1.554 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -18.091 -1.580 -1.301 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -16.345 -3.039 2.339 1.00 0.00 H new ATOM 0 HH TYR A 14 -18.528 -3.163 1.897 1.00 0.00 H new ATOM 219 N ARG A 15 -13.632 1.860 -1.608 1.00 0.00 N ATOM 220 CA ARG A 15 -14.197 3.241 -1.622 1.00 0.00 C ATOM 221 C ARG A 15 -13.671 3.968 -2.858 1.00 0.00 C ATOM 222 O ARG A 15 -14.355 4.146 -3.846 1.00 0.00 O ATOM 223 CB ARG A 15 -13.645 3.911 -0.369 1.00 0.00 C ATOM 224 CG ARG A 15 -14.587 3.668 0.804 1.00 0.00 C ATOM 225 CD ARG A 15 -13.865 2.805 1.832 1.00 0.00 C ATOM 226 NE ARG A 15 -13.865 1.438 1.241 1.00 0.00 N ATOM 227 CZ ARG A 15 -14.713 0.547 1.673 1.00 0.00 C ATOM 228 NH1 ARG A 15 -14.394 -0.228 2.675 1.00 0.00 N ATOM 229 NH2 ARG A 15 -15.886 0.438 1.112 1.00 0.00 N ATOM 0 H ARG A 15 -12.743 1.767 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 15 -15.287 3.251 -1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.655 3.516 -0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.529 4.981 -0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -14.889 4.616 1.250 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.496 3.172 0.464 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -12.850 3.162 2.006 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.378 2.821 2.794 1.00 0.00 H new ATOM 0 HE ARG A 15 -13.204 1.200 0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.481 -0.136 3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -15.058 -0.925 3.012 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -16.139 1.050 0.336 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -16.550 -0.259 1.449 1.00 0.00 H new ATOM 243 N ASN A 16 -12.430 4.371 -2.789 1.00 0.00 N ATOM 244 CA ASN A 16 -11.774 5.077 -3.922 1.00 0.00 C ATOM 245 C ASN A 16 -11.962 4.293 -5.222 1.00 0.00 C ATOM 246 O ASN A 16 -11.363 3.256 -5.403 1.00 0.00 O ATOM 247 CB ASN A 16 -10.293 5.089 -3.539 1.00 0.00 C ATOM 248 CG ASN A 16 -9.855 6.507 -3.176 1.00 0.00 C ATOM 249 OD1 ASN A 16 -10.646 7.429 -3.200 1.00 0.00 O ATOM 250 ND2 ASN A 16 -8.612 6.718 -2.839 1.00 0.00 N ATOM 0 H ASN A 16 -11.832 4.236 -1.974 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.185 6.073 -4.087 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.122 4.420 -2.695 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.692 4.716 -4.368 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.302 7.659 -2.595 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.950 5.942 -2.820 1.00 0.00 H new ATOM 257 N PRO A 17 -12.780 4.813 -6.089 1.00 0.00 N ATOM 258 CA PRO A 17 -13.023 4.141 -7.383 1.00 0.00 C ATOM 259 C PRO A 17 -11.870 4.427 -8.351 1.00 0.00 C ATOM 260 O PRO A 17 -11.662 3.714 -9.313 1.00 0.00 O ATOM 261 CB PRO A 17 -14.319 4.777 -7.875 1.00 0.00 C ATOM 262 CG PRO A 17 -14.380 6.121 -7.210 1.00 0.00 C ATOM 263 CD PRO A 17 -13.548 6.052 -5.951 1.00 0.00 C ATOM 0 HA PRO A 17 -13.092 3.056 -7.302 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.321 4.875 -8.961 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -15.182 4.167 -7.608 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.000 6.895 -7.877 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -15.411 6.383 -6.973 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.892 6.918 -5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.176 6.033 -5.060 1.00 0.00 H new ATOM 271 N SER A 18 -11.117 5.463 -8.099 1.00 0.00 N ATOM 272 CA SER A 18 -9.974 5.793 -8.999 1.00 0.00 C ATOM 273 C SER A 18 -8.650 5.491 -8.293 1.00 0.00 C ATOM 274 O SER A 18 -7.922 6.384 -7.908 1.00 0.00 O ATOM 275 CB SER A 18 -10.108 7.290 -9.276 1.00 0.00 C ATOM 276 OG SER A 18 -9.004 7.722 -10.061 1.00 0.00 O ATOM 0 H SER A 18 -11.243 6.096 -7.309 1.00 0.00 H new ATOM 0 HA SER A 18 -9.986 5.209 -9.919 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.043 7.493 -9.799 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.141 7.844 -8.338 1.00 0.00 H new ATOM 0 HG SER A 18 -8.171 7.565 -9.569 1.00 0.00 H new ATOM 282 N LEU A 19 -8.337 4.236 -8.116 1.00 0.00 N ATOM 283 CA LEU A 19 -7.060 3.875 -7.428 1.00 0.00 C ATOM 284 C LEU A 19 -6.529 2.528 -7.931 1.00 0.00 C ATOM 285 O LEU A 19 -7.044 1.960 -8.873 1.00 0.00 O ATOM 286 CB LEU A 19 -7.425 3.809 -5.934 1.00 0.00 C ATOM 287 CG LEU A 19 -8.160 2.500 -5.573 1.00 0.00 C ATOM 288 CD1 LEU A 19 -9.148 2.086 -6.675 1.00 0.00 C ATOM 289 CD2 LEU A 19 -7.140 1.383 -5.344 1.00 0.00 C ATOM 0 H LEU A 19 -8.907 3.445 -8.416 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.268 4.598 -7.622 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.518 3.892 -5.336 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.055 4.661 -5.677 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.730 2.673 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.647 1.161 -6.387 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.891 2.872 -6.812 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.608 1.931 -7.609 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.662 0.460 -5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.557 1.231 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.474 1.660 -4.527 1.00 0.00 H new ATOM 301 N LYS A 20 -5.512 2.006 -7.308 1.00 0.00 N ATOM 302 CA LYS A 20 -4.978 0.687 -7.747 1.00 0.00 C ATOM 303 C LYS A 20 -3.982 0.148 -6.719 1.00 0.00 C ATOM 304 O LYS A 20 -3.624 0.820 -5.773 1.00 0.00 O ATOM 305 CB LYS A 20 -4.305 0.943 -9.099 1.00 0.00 C ATOM 306 CG LYS A 20 -3.550 2.275 -9.064 1.00 0.00 C ATOM 307 CD LYS A 20 -4.335 3.328 -9.849 1.00 0.00 C ATOM 308 CE LYS A 20 -3.767 3.437 -11.266 1.00 0.00 C ATOM 309 NZ LYS A 20 -4.140 4.803 -11.726 1.00 0.00 N ATOM 0 H LYS A 20 -5.029 2.432 -6.517 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.763 -0.064 -7.837 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.616 0.131 -9.331 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.055 0.961 -9.890 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.414 2.601 -8.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.556 2.153 -9.493 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.390 3.056 -9.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.273 4.293 -9.346 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.686 3.301 -11.269 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.187 2.672 -11.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.785 4.953 -12.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.175 4.901 -11.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.721 5.510 -11.089 1.00 0.00 H new ATOM 323 N LEU A 21 -3.549 -1.071 -6.888 1.00 0.00 N ATOM 324 CA LEU A 21 -2.596 -1.668 -5.908 1.00 0.00 C ATOM 325 C LEU A 21 -1.246 -1.947 -6.575 1.00 0.00 C ATOM 326 O LEU A 21 -1.186 -2.453 -7.677 1.00 0.00 O ATOM 327 CB LEU A 21 -3.258 -2.981 -5.481 1.00 0.00 C ATOM 328 CG LEU A 21 -4.404 -2.698 -4.505 1.00 0.00 C ATOM 329 CD1 LEU A 21 -5.453 -1.803 -5.173 1.00 0.00 C ATOM 330 CD2 LEU A 21 -5.057 -4.020 -4.098 1.00 0.00 C ATOM 0 H LEU A 21 -3.813 -1.680 -7.662 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.399 -1.006 -5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.637 -3.508 -6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.522 -3.633 -5.011 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.008 -2.191 -3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.264 -1.607 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.992 -0.860 -5.468 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.850 -2.304 -6.056 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.874 -3.824 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.447 -4.521 -4.984 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.316 -4.659 -3.616 1.00 0.00 H new ATOM 342 N MET A 22 -0.158 -1.625 -5.921 1.00 0.00 N ATOM 343 CA MET A 22 1.171 -1.887 -6.545 1.00 0.00 C ATOM 344 C MET A 22 1.791 -3.162 -5.981 1.00 0.00 C ATOM 345 O MET A 22 1.390 -3.673 -4.956 1.00 0.00 O ATOM 346 CB MET A 22 2.083 -0.696 -6.211 1.00 0.00 C ATOM 347 CG MET A 22 1.314 0.467 -5.580 1.00 0.00 C ATOM 348 SD MET A 22 2.250 1.997 -5.848 1.00 0.00 S ATOM 349 CE MET A 22 0.856 3.142 -5.713 1.00 0.00 C ATOM 0 H MET A 22 -0.133 -1.198 -4.995 1.00 0.00 H new ATOM 0 HA MET A 22 1.055 -2.010 -7.622 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.867 -1.023 -5.528 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.575 -0.352 -7.121 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.322 0.549 -6.024 1.00 0.00 H new ATOM 0 HG3 MET A 22 1.173 0.292 -4.513 1.00 0.00 H new ATOM 0 HE1 MET A 22 1.184 4.059 -5.223 1.00 0.00 H new ATOM 0 HE2 MET A 22 0.481 3.377 -6.709 1.00 0.00 H new ATOM 0 HE3 MET A 22 0.062 2.681 -5.126 1.00 0.00 H new ATOM 359 N VAL A 23 2.787 -3.662 -6.649 1.00 0.00 N ATOM 360 CA VAL A 23 3.475 -4.890 -6.176 1.00 0.00 C ATOM 361 C VAL A 23 4.973 -4.598 -6.085 1.00 0.00 C ATOM 362 O VAL A 23 5.634 -4.362 -7.076 1.00 0.00 O ATOM 363 CB VAL A 23 3.154 -5.940 -7.240 1.00 0.00 C ATOM 364 CG1 VAL A 23 4.291 -6.960 -7.350 1.00 0.00 C ATOM 365 CG2 VAL A 23 1.864 -6.657 -6.850 1.00 0.00 C ATOM 0 H VAL A 23 3.159 -3.268 -7.513 1.00 0.00 H new ATOM 0 HA VAL A 23 3.159 -5.232 -5.191 1.00 0.00 H new ATOM 0 HB VAL A 23 3.036 -5.447 -8.205 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.044 -7.699 -8.112 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.213 -6.449 -7.626 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.426 -7.459 -6.391 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.624 -7.409 -7.602 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.995 -7.140 -5.882 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.051 -5.934 -6.788 1.00 0.00 H new ATOM 375 N ASN A 24 5.505 -4.577 -4.902 1.00 0.00 N ATOM 376 CA ASN A 24 6.952 -4.253 -4.751 1.00 0.00 C ATOM 377 C ASN A 24 7.835 -5.493 -4.831 1.00 0.00 C ATOM 378 O ASN A 24 7.368 -6.603 -4.977 1.00 0.00 O ATOM 379 CB ASN A 24 7.104 -3.590 -3.384 1.00 0.00 C ATOM 380 CG ASN A 24 6.258 -4.317 -2.335 1.00 0.00 C ATOM 381 OD1 ASN A 24 6.648 -5.351 -1.834 1.00 0.00 O ATOM 382 ND2 ASN A 24 5.107 -3.811 -1.980 1.00 0.00 N ATOM 0 H ASN A 24 5.007 -4.769 -4.033 1.00 0.00 H new ATOM 0 HA ASN A 24 7.272 -3.600 -5.563 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.152 -3.599 -3.084 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.799 -2.545 -3.445 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.535 -4.285 -1.281 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.780 -2.942 -2.402 1.00 0.00 H new ATOM 389 N VAL A 25 9.120 -5.272 -4.761 1.00 0.00 N ATOM 390 CA VAL A 25 10.123 -6.372 -4.846 1.00 0.00 C ATOM 391 C VAL A 25 9.828 -7.511 -3.854 1.00 0.00 C ATOM 392 O VAL A 25 10.538 -7.714 -2.888 1.00 0.00 O ATOM 393 CB VAL A 25 11.445 -5.683 -4.505 1.00 0.00 C ATOM 394 CG1 VAL A 25 11.257 -4.798 -3.274 1.00 0.00 C ATOM 395 CG2 VAL A 25 12.506 -6.731 -4.205 1.00 0.00 C ATOM 0 H VAL A 25 9.528 -4.344 -4.645 1.00 0.00 H new ATOM 0 HA VAL A 25 10.123 -6.847 -5.827 1.00 0.00 H new ATOM 0 HB VAL A 25 11.760 -5.074 -5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.200 -4.307 -3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 25 10.498 -4.044 -3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.939 -5.411 -2.430 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.447 -6.237 -3.962 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.187 -7.340 -3.359 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.645 -7.368 -5.078 1.00 0.00 H new ATOM 405 N CYS A 26 8.801 -8.264 -4.112 1.00 0.00 N ATOM 406 CA CYS A 26 8.443 -9.418 -3.233 1.00 0.00 C ATOM 407 C CYS A 26 7.237 -10.150 -3.835 1.00 0.00 C ATOM 408 O CYS A 26 7.165 -11.362 -3.826 1.00 0.00 O ATOM 409 CB CYS A 26 8.118 -8.817 -1.860 1.00 0.00 C ATOM 410 SG CYS A 26 6.469 -8.083 -1.882 1.00 0.00 S ATOM 0 H CYS A 26 8.179 -8.130 -4.909 1.00 0.00 H new ATOM 0 HA CYS A 26 9.248 -10.147 -3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.171 -9.590 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.858 -8.060 -1.601 1.00 0.00 H new ATOM 0 HG CYS A 26 6.571 -6.787 -1.901 1.00 0.00 H new ATOM 415 N GLY A 27 6.299 -9.417 -4.380 1.00 0.00 N ATOM 416 CA GLY A 27 5.112 -10.064 -5.008 1.00 0.00 C ATOM 417 C GLY A 27 3.923 -10.049 -4.046 1.00 0.00 C ATOM 418 O GLY A 27 3.685 -11.000 -3.331 1.00 0.00 O ATOM 0 H GLY A 27 6.306 -8.398 -4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.850 -9.542 -5.928 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.353 -11.091 -5.282 1.00 0.00 H new ATOM 422 N HIS A 28 3.160 -8.986 -4.034 1.00 0.00 N ATOM 423 CA HIS A 28 1.977 -8.936 -3.126 1.00 0.00 C ATOM 424 C HIS A 28 0.946 -7.918 -3.635 1.00 0.00 C ATOM 425 O HIS A 28 0.303 -8.142 -4.641 1.00 0.00 O ATOM 426 CB HIS A 28 2.537 -8.563 -1.748 1.00 0.00 C ATOM 427 CG HIS A 28 2.923 -9.835 -1.051 1.00 0.00 C ATOM 428 ND1 HIS A 28 4.011 -9.932 -0.184 1.00 0.00 N ATOM 429 CD2 HIS A 28 2.389 -11.096 -1.130 1.00 0.00 C ATOM 430 CE1 HIS A 28 4.087 -11.227 0.200 1.00 0.00 C ATOM 431 NE2 HIS A 28 3.123 -11.967 -0.344 1.00 0.00 N ATOM 0 H HIS A 28 3.304 -8.156 -4.610 1.00 0.00 H new ATOM 0 HA HIS A 28 1.447 -9.887 -3.081 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.401 -7.907 -1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.792 -8.020 -1.167 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.629 -9.174 0.105 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.525 -11.368 -1.718 1.00 0.00 H new ATOM 0 HE1 HIS A 28 4.841 -11.615 0.869 1.00 0.00 H new ATOM 439 N THR A 29 0.767 -6.810 -2.963 1.00 0.00 N ATOM 440 CA THR A 29 -0.240 -5.814 -3.438 1.00 0.00 C ATOM 441 C THR A 29 -0.212 -4.565 -2.549 1.00 0.00 C ATOM 442 O THR A 29 -0.039 -4.648 -1.350 1.00 0.00 O ATOM 443 CB THR A 29 -1.589 -6.544 -3.327 1.00 0.00 C ATOM 444 OG1 THR A 29 -1.832 -7.267 -4.526 1.00 0.00 O ATOM 445 CG2 THR A 29 -2.724 -5.540 -3.107 1.00 0.00 C ATOM 0 H THR A 29 1.269 -6.553 -2.113 1.00 0.00 H new ATOM 0 HA THR A 29 -0.046 -5.471 -4.454 1.00 0.00 H new ATOM 0 HB THR A 29 -1.550 -7.227 -2.478 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.982 -7.436 -4.984 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.672 -6.073 -3.031 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.545 -4.984 -2.186 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.764 -4.847 -3.947 1.00 0.00 H new ATOM 453 N LEU A 30 -0.375 -3.409 -3.132 1.00 0.00 N ATOM 454 CA LEU A 30 -0.349 -2.157 -2.320 1.00 0.00 C ATOM 455 C LEU A 30 -1.299 -1.107 -2.910 1.00 0.00 C ATOM 456 O LEU A 30 -0.942 -0.364 -3.803 1.00 0.00 O ATOM 457 CB LEU A 30 1.095 -1.687 -2.413 1.00 0.00 C ATOM 458 CG LEU A 30 1.357 -0.572 -1.412 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.238 -1.087 -0.278 1.00 0.00 C ATOM 460 CD2 LEU A 30 2.058 0.566 -2.118 1.00 0.00 C ATOM 0 H LEU A 30 -0.525 -3.276 -4.132 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.673 -2.318 -1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.769 -2.522 -2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.305 -1.334 -3.423 1.00 0.00 H new ATOM 0 HG LEU A 30 0.411 -0.226 -0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.421 -0.283 0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.736 -1.912 0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.188 -1.435 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.250 1.371 -1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.003 0.212 -2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.427 0.937 -2.925 1.00 0.00 H new ATOM 472 N CYS A 31 -2.503 -1.044 -2.413 1.00 0.00 N ATOM 473 CA CYS A 31 -3.488 -0.047 -2.934 1.00 0.00 C ATOM 474 C CYS A 31 -2.899 1.359 -2.887 1.00 0.00 C ATOM 475 O CYS A 31 -1.791 1.564 -2.433 1.00 0.00 O ATOM 476 CB CYS A 31 -4.711 -0.180 -2.000 1.00 0.00 C ATOM 477 SG CYS A 31 -4.748 1.138 -0.739 1.00 0.00 S ATOM 0 H CYS A 31 -2.852 -1.642 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.756 -0.226 -3.975 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.626 -0.143 -2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.689 -1.153 -1.508 1.00 0.00 H new ATOM 0 HG CYS A 31 -5.242 0.666 0.367 1.00 0.00 H new ATOM 482 N GLU A 32 -3.646 2.337 -3.317 1.00 0.00 N ATOM 483 CA GLU A 32 -3.114 3.726 -3.246 1.00 0.00 C ATOM 484 C GLU A 32 -2.913 4.064 -1.763 1.00 0.00 C ATOM 485 O GLU A 32 -1.862 4.504 -1.343 1.00 0.00 O ATOM 486 CB GLU A 32 -4.184 4.610 -3.920 1.00 0.00 C ATOM 487 CG GLU A 32 -4.890 5.513 -2.898 1.00 0.00 C ATOM 488 CD GLU A 32 -5.739 6.551 -3.634 1.00 0.00 C ATOM 489 OE1 GLU A 32 -6.624 6.148 -4.370 1.00 0.00 O ATOM 490 OE2 GLU A 32 -5.488 7.730 -3.449 1.00 0.00 O ATOM 0 H GLU A 32 -4.583 2.239 -3.707 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.157 3.871 -3.748 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.718 5.225 -4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.919 3.978 -4.418 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.519 4.913 -2.241 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.154 6.011 -2.267 1.00 0.00 H new ATOM 497 N SER A 33 -3.929 3.841 -0.976 1.00 0.00 N ATOM 498 CA SER A 33 -3.843 4.117 0.486 1.00 0.00 C ATOM 499 C SER A 33 -2.784 3.237 1.161 1.00 0.00 C ATOM 500 O SER A 33 -2.448 3.456 2.309 1.00 0.00 O ATOM 501 CB SER A 33 -5.236 3.786 1.038 1.00 0.00 C ATOM 502 OG SER A 33 -6.213 4.494 0.288 1.00 0.00 O ATOM 0 H SER A 33 -4.828 3.474 -1.288 1.00 0.00 H new ATOM 0 HA SER A 33 -3.552 5.150 0.678 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.420 2.713 0.977 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.298 4.061 2.091 1.00 0.00 H new ATOM 0 HG SER A 33 -6.919 3.876 0.004 1.00 0.00 H new ATOM 508 N CYS A 34 -2.229 2.259 0.491 1.00 0.00 N ATOM 509 CA CYS A 34 -1.186 1.444 1.177 1.00 0.00 C ATOM 510 C CYS A 34 0.173 2.130 0.984 1.00 0.00 C ATOM 511 O CYS A 34 0.861 2.421 1.937 1.00 0.00 O ATOM 512 CB CYS A 34 -1.212 0.050 0.540 1.00 0.00 C ATOM 513 SG CYS A 34 -2.485 -0.982 1.313 1.00 0.00 S ATOM 0 H CYS A 34 -2.445 1.996 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.367 1.354 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.406 0.137 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.236 -0.424 0.649 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.337 -0.225 1.938 1.00 0.00 H new ATOM 518 N VAL A 35 0.548 2.432 -0.239 1.00 0.00 N ATOM 519 CA VAL A 35 1.849 3.142 -0.473 1.00 0.00 C ATOM 520 C VAL A 35 2.039 4.233 0.598 1.00 0.00 C ATOM 521 O VAL A 35 2.967 4.199 1.380 1.00 0.00 O ATOM 522 CB VAL A 35 1.723 3.740 -1.900 1.00 0.00 C ATOM 523 CG1 VAL A 35 1.995 5.244 -1.906 1.00 0.00 C ATOM 524 CG2 VAL A 35 2.748 3.099 -2.828 1.00 0.00 C ATOM 0 H VAL A 35 0.013 2.219 -1.081 1.00 0.00 H new ATOM 0 HA VAL A 35 2.718 2.488 -0.401 1.00 0.00 H new ATOM 0 HB VAL A 35 0.704 3.545 -2.235 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.898 5.627 -2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.277 5.746 -1.258 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.005 5.433 -1.542 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.651 3.525 -3.827 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.752 3.289 -2.448 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.575 2.024 -2.874 1.00 0.00 H new ATOM 534 N ASP A 36 1.159 5.195 0.623 1.00 0.00 N ATOM 535 CA ASP A 36 1.265 6.301 1.629 1.00 0.00 C ATOM 536 C ASP A 36 1.411 5.739 3.052 1.00 0.00 C ATOM 537 O ASP A 36 2.450 5.864 3.669 1.00 0.00 O ATOM 538 CB ASP A 36 -0.036 7.122 1.500 1.00 0.00 C ATOM 539 CG ASP A 36 -1.209 6.212 1.155 1.00 0.00 C ATOM 540 OD1 ASP A 36 -1.087 5.031 1.391 1.00 0.00 O ATOM 541 OD2 ASP A 36 -2.204 6.716 0.661 1.00 0.00 O ATOM 0 H ASP A 36 0.364 5.267 -0.012 1.00 0.00 H new ATOM 0 HA ASP A 36 2.146 6.916 1.445 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.237 7.646 2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.082 7.882 0.728 1.00 0.00 H new ATOM 546 N LEU A 37 0.383 5.133 3.584 1.00 0.00 N ATOM 547 CA LEU A 37 0.470 4.585 4.974 1.00 0.00 C ATOM 548 C LEU A 37 1.708 3.699 5.143 1.00 0.00 C ATOM 549 O LEU A 37 2.354 3.710 6.168 1.00 0.00 O ATOM 550 CB LEU A 37 -0.806 3.763 5.154 1.00 0.00 C ATOM 551 CG LEU A 37 -1.041 3.503 6.643 1.00 0.00 C ATOM 552 CD1 LEU A 37 0.059 2.586 7.180 1.00 0.00 C ATOM 553 CD2 LEU A 37 -1.012 4.831 7.402 1.00 0.00 C ATOM 0 H LEU A 37 -0.514 4.993 3.118 1.00 0.00 H new ATOM 0 HA LEU A 37 0.560 5.379 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.657 4.295 4.728 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.721 2.818 4.618 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.011 3.026 6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.108 2.400 8.241 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.041 1.640 6.639 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.029 3.063 7.043 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.179 4.647 8.463 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.041 5.307 7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.795 5.486 7.019 1.00 0.00 H new ATOM 565 N LEU A 38 2.040 2.928 4.153 1.00 0.00 N ATOM 566 CA LEU A 38 3.234 2.042 4.267 1.00 0.00 C ATOM 567 C LEU A 38 4.505 2.883 4.433 1.00 0.00 C ATOM 568 O LEU A 38 5.399 2.536 5.181 1.00 0.00 O ATOM 569 CB LEU A 38 3.272 1.274 2.942 1.00 0.00 C ATOM 570 CG LEU A 38 4.011 -0.055 3.115 1.00 0.00 C ATOM 571 CD1 LEU A 38 5.422 0.197 3.648 1.00 0.00 C ATOM 572 CD2 LEU A 38 3.244 -0.937 4.102 1.00 0.00 C ATOM 0 H LEU A 38 1.539 2.870 3.267 1.00 0.00 H new ATOM 0 HA LEU A 38 3.179 1.378 5.130 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.256 1.089 2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.767 1.876 2.180 1.00 0.00 H new ATOM 0 HG LEU A 38 4.078 -0.556 2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.941 -0.754 3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.970 0.823 2.944 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.362 0.702 4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.768 -1.884 4.227 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.175 -0.431 5.065 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.241 -1.125 3.718 1.00 0.00 H new ATOM 584 N PHE A 39 4.605 3.965 3.711 1.00 0.00 N ATOM 585 CA PHE A 39 5.834 4.814 3.786 1.00 0.00 C ATOM 586 C PHE A 39 5.717 5.880 4.875 1.00 0.00 C ATOM 587 O PHE A 39 6.669 6.166 5.574 1.00 0.00 O ATOM 588 CB PHE A 39 5.946 5.459 2.404 1.00 0.00 C ATOM 589 CG PHE A 39 5.657 4.417 1.343 1.00 0.00 C ATOM 590 CD1 PHE A 39 5.844 3.059 1.632 1.00 0.00 C ATOM 591 CD2 PHE A 39 5.175 4.803 0.091 1.00 0.00 C ATOM 592 CE1 PHE A 39 5.545 2.089 0.678 1.00 0.00 C ATOM 593 CE2 PHE A 39 4.885 3.831 -0.873 1.00 0.00 C ATOM 594 CZ PHE A 39 5.067 2.471 -0.577 1.00 0.00 C ATOM 0 H PHE A 39 3.887 4.301 3.069 1.00 0.00 H new ATOM 0 HA PHE A 39 6.714 4.225 4.044 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.243 6.287 2.318 1.00 0.00 H new ATOM 0 HB3 PHE A 39 6.945 5.872 2.262 1.00 0.00 H new ATOM 0 HD1 PHE A 39 6.222 2.763 2.599 1.00 0.00 H new ATOM 0 HD2 PHE A 39 5.026 5.849 -0.133 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.683 1.043 0.909 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.521 4.127 -1.846 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.838 1.721 -1.319 1.00 0.00 H new ATOM 604 N VAL A 40 4.568 6.478 5.029 1.00 0.00 N ATOM 605 CA VAL A 40 4.432 7.524 6.084 1.00 0.00 C ATOM 606 C VAL A 40 4.894 6.959 7.428 1.00 0.00 C ATOM 607 O VAL A 40 5.179 7.689 8.357 1.00 0.00 O ATOM 608 CB VAL A 40 2.943 7.877 6.127 1.00 0.00 C ATOM 609 CG1 VAL A 40 2.451 8.201 4.716 1.00 0.00 C ATOM 610 CG2 VAL A 40 2.154 6.692 6.684 1.00 0.00 C ATOM 0 H VAL A 40 3.729 6.293 4.480 1.00 0.00 H new ATOM 0 HA VAL A 40 5.039 8.405 5.875 1.00 0.00 H new ATOM 0 HB VAL A 40 2.796 8.746 6.769 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.391 8.452 4.749 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.012 9.048 4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.599 7.335 4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.094 6.943 6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 40 2.303 5.823 6.044 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.502 6.464 7.691 1.00 0.00 H new ATOM 620 N ARG A 41 4.963 5.660 7.536 1.00 0.00 N ATOM 621 CA ARG A 41 5.399 5.036 8.813 1.00 0.00 C ATOM 622 C ARG A 41 6.885 4.666 8.749 1.00 0.00 C ATOM 623 O ARG A 41 7.550 4.576 9.762 1.00 0.00 O ATOM 624 CB ARG A 41 4.540 3.776 8.946 1.00 0.00 C ATOM 625 CG ARG A 41 3.082 4.099 8.605 1.00 0.00 C ATOM 626 CD ARG A 41 2.399 4.722 9.826 1.00 0.00 C ATOM 627 NE ARG A 41 2.494 3.685 10.889 1.00 0.00 N ATOM 628 CZ ARG A 41 2.043 2.480 10.668 1.00 0.00 C ATOM 629 NH1 ARG A 41 0.758 2.253 10.678 1.00 0.00 N ATOM 630 NH2 ARG A 41 2.876 1.503 10.438 1.00 0.00 N ATOM 0 H ARG A 41 4.735 5.003 6.790 1.00 0.00 H new ATOM 0 HA ARG A 41 5.279 5.709 9.662 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.914 2.998 8.280 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.607 3.385 9.961 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.038 4.786 7.760 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.558 3.192 8.305 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.895 5.644 10.128 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.360 4.974 9.612 1.00 0.00 H new ATOM 0 HE ARG A 41 2.912 3.916 11.791 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.107 3.017 10.858 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.405 1.312 10.505 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.880 1.680 10.431 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.523 0.562 10.265 1.00 0.00 H new ATOM 644 N GLY A 42 7.416 4.448 7.573 1.00 0.00 N ATOM 645 CA GLY A 42 8.860 4.084 7.482 1.00 0.00 C ATOM 646 C GLY A 42 9.297 3.917 6.020 1.00 0.00 C ATOM 647 O GLY A 42 10.438 4.165 5.683 1.00 0.00 O ATOM 0 H GLY A 42 6.920 4.505 6.684 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.464 4.856 7.959 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.040 3.157 8.027 1.00 0.00 H new ATOM 651 N ALA A 43 8.422 3.489 5.148 1.00 0.00 N ATOM 652 CA ALA A 43 8.835 3.305 3.720 1.00 0.00 C ATOM 653 C ALA A 43 9.837 2.150 3.617 1.00 0.00 C ATOM 654 O ALA A 43 10.903 2.189 4.198 1.00 0.00 O ATOM 655 CB ALA A 43 9.496 4.626 3.321 1.00 0.00 C ATOM 0 H ALA A 43 7.450 3.261 5.356 1.00 0.00 H new ATOM 0 HA ALA A 43 7.994 3.063 3.070 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.826 4.569 2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.778 5.439 3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.355 4.812 3.966 1.00 0.00 H new ATOM 661 N GLY A 44 9.502 1.121 2.887 1.00 0.00 N ATOM 662 CA GLY A 44 10.433 -0.033 2.755 1.00 0.00 C ATOM 663 C GLY A 44 9.864 -1.232 3.518 1.00 0.00 C ATOM 664 O GLY A 44 10.586 -2.123 3.920 1.00 0.00 O ATOM 0 H GLY A 44 8.623 1.031 2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.568 -0.287 1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.415 0.230 3.148 1.00 0.00 H new ATOM 668 N ASN A 45 8.574 -1.258 3.725 1.00 0.00 N ATOM 669 CA ASN A 45 7.960 -2.398 4.466 1.00 0.00 C ATOM 670 C ASN A 45 6.669 -2.854 3.777 1.00 0.00 C ATOM 671 O ASN A 45 5.600 -2.343 4.042 1.00 0.00 O ATOM 672 CB ASN A 45 7.657 -1.845 5.860 1.00 0.00 C ATOM 673 CG ASN A 45 8.920 -1.209 6.442 1.00 0.00 C ATOM 674 OD1 ASN A 45 9.634 -1.833 7.202 1.00 0.00 O ATOM 675 ND2 ASN A 45 9.227 0.018 6.117 1.00 0.00 N ATOM 0 H ASN A 45 7.920 -0.540 3.413 1.00 0.00 H new ATOM 0 HA ASN A 45 8.619 -3.266 4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.858 -1.106 5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.306 -2.645 6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.066 0.453 6.501 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.628 0.542 5.479 1.00 0.00 H new ATOM 682 N CYS A 46 6.767 -3.819 2.902 1.00 0.00 N ATOM 683 CA CYS A 46 5.555 -4.328 2.191 1.00 0.00 C ATOM 684 C CYS A 46 4.356 -4.375 3.141 1.00 0.00 C ATOM 685 O CYS A 46 4.499 -4.669 4.311 1.00 0.00 O ATOM 686 CB CYS A 46 5.950 -5.737 1.743 1.00 0.00 C ATOM 687 SG CYS A 46 4.563 -6.586 0.933 1.00 0.00 S ATOM 0 H CYS A 46 7.640 -4.280 2.647 1.00 0.00 H new ATOM 0 HA CYS A 46 5.258 -3.693 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.795 -5.679 1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.280 -6.316 2.606 1.00 0.00 H new ATOM 0 HG CYS A 46 4.993 -7.208 -0.125 1.00 0.00 H new ATOM 692 N PRO A 47 3.211 -4.088 2.592 1.00 0.00 N ATOM 693 CA PRO A 47 1.943 -4.096 3.376 1.00 0.00 C ATOM 694 C PRO A 47 1.573 -5.510 3.814 1.00 0.00 C ATOM 695 O PRO A 47 0.571 -5.730 4.467 1.00 0.00 O ATOM 696 CB PRO A 47 0.919 -3.564 2.383 1.00 0.00 C ATOM 697 CG PRO A 47 1.494 -3.862 1.040 1.00 0.00 C ATOM 698 CD PRO A 47 2.981 -3.724 1.190 1.00 0.00 C ATOM 0 HA PRO A 47 2.009 -3.508 4.292 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -0.048 -4.049 2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.759 -2.494 2.516 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.226 -4.867 0.714 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.111 -3.171 0.289 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.518 -4.385 0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.315 -2.708 0.978 1.00 0.00 H new ATOM 706 N GLU A 48 2.362 -6.468 3.448 1.00 0.00 N ATOM 707 CA GLU A 48 2.057 -7.871 3.821 1.00 0.00 C ATOM 708 C GLU A 48 3.311 -8.571 4.368 1.00 0.00 C ATOM 709 O GLU A 48 3.350 -8.964 5.516 1.00 0.00 O ATOM 710 CB GLU A 48 1.546 -8.581 2.546 1.00 0.00 C ATOM 711 CG GLU A 48 1.716 -7.739 1.264 1.00 0.00 C ATOM 712 CD GLU A 48 0.350 -7.564 0.598 1.00 0.00 C ATOM 713 OE1 GLU A 48 -0.433 -8.499 0.643 1.00 0.00 O ATOM 714 OE2 GLU A 48 0.110 -6.499 0.055 1.00 0.00 O ATOM 0 H GLU A 48 3.214 -6.341 2.901 1.00 0.00 H new ATOM 0 HA GLU A 48 1.303 -7.905 4.607 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.080 -9.524 2.426 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.492 -8.826 2.674 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.144 -6.766 1.506 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.408 -8.230 0.580 1.00 0.00 H new ATOM 721 N CYS A 49 4.334 -8.738 3.567 1.00 0.00 N ATOM 722 CA CYS A 49 5.562 -9.422 4.081 1.00 0.00 C ATOM 723 C CYS A 49 6.606 -8.395 4.528 1.00 0.00 C ATOM 724 O CYS A 49 7.736 -8.729 4.818 1.00 0.00 O ATOM 725 CB CYS A 49 6.066 -10.295 2.924 1.00 0.00 C ATOM 726 SG CYS A 49 6.947 -9.311 1.675 1.00 0.00 S ATOM 0 H CYS A 49 4.374 -8.436 2.594 1.00 0.00 H new ATOM 0 HA CYS A 49 5.355 -10.032 4.960 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.729 -11.068 3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.222 -10.804 2.458 1.00 0.00 H new ATOM 0 HG CYS A 49 6.176 -8.352 1.255 1.00 0.00 H new ATOM 731 N GLY A 50 6.209 -7.153 4.614 1.00 0.00 N ATOM 732 CA GLY A 50 7.137 -6.073 5.071 1.00 0.00 C ATOM 733 C GLY A 50 8.570 -6.328 4.594 1.00 0.00 C ATOM 734 O GLY A 50 9.518 -5.910 5.227 1.00 0.00 O ATOM 0 H GLY A 50 5.268 -6.835 4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.792 -5.111 4.693 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.120 -6.013 6.159 1.00 0.00 H new ATOM 738 N THR A 51 8.746 -6.992 3.486 1.00 0.00 N ATOM 739 CA THR A 51 10.133 -7.237 2.997 1.00 0.00 C ATOM 740 C THR A 51 10.913 -5.921 3.037 1.00 0.00 C ATOM 741 O THR A 51 10.339 -4.861 2.903 1.00 0.00 O ATOM 742 CB THR A 51 9.958 -7.740 1.556 1.00 0.00 C ATOM 743 OG1 THR A 51 9.668 -9.130 1.583 1.00 0.00 O ATOM 744 CG2 THR A 51 11.236 -7.510 0.741 1.00 0.00 C ATOM 0 H THR A 51 8.000 -7.372 2.903 1.00 0.00 H new ATOM 0 HA THR A 51 10.685 -7.957 3.600 1.00 0.00 H new ATOM 0 HB THR A 51 9.142 -7.189 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.698 -9.263 1.538 1.00 0.00 H new ATOM 0 HG21 THR A 51 11.089 -7.874 -0.276 1.00 0.00 H new ATOM 0 HG22 THR A 51 11.465 -6.445 0.716 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.064 -8.048 1.203 1.00 0.00 H new ATOM 752 N PRO A 52 12.199 -6.028 3.219 1.00 0.00 N ATOM 753 CA PRO A 52 13.054 -4.818 3.268 1.00 0.00 C ATOM 754 C PRO A 52 13.136 -4.181 1.879 1.00 0.00 C ATOM 755 O PRO A 52 14.159 -4.224 1.225 1.00 0.00 O ATOM 756 CB PRO A 52 14.411 -5.357 3.715 1.00 0.00 C ATOM 757 CG PRO A 52 14.405 -6.795 3.307 1.00 0.00 C ATOM 758 CD PRO A 52 12.974 -7.261 3.393 1.00 0.00 C ATOM 0 HA PRO A 52 12.678 -4.043 3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 52 15.228 -4.814 3.239 1.00 0.00 H new ATOM 0 HB3 PRO A 52 14.543 -5.252 4.792 1.00 0.00 H new ATOM 0 HG2 PRO A 52 14.790 -6.912 2.294 1.00 0.00 H new ATOM 0 HG3 PRO A 52 15.045 -7.386 3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 52 12.743 -7.992 2.618 1.00 0.00 H new ATOM 0 HD3 PRO A 52 12.764 -7.735 4.352 1.00 0.00 H new ATOM 766 N LEU A 53 12.063 -3.592 1.421 1.00 0.00 N ATOM 767 CA LEU A 53 12.080 -2.957 0.073 1.00 0.00 C ATOM 768 C LEU A 53 13.171 -1.883 0.022 1.00 0.00 C ATOM 769 O LEU A 53 13.219 -0.996 0.852 1.00 0.00 O ATOM 770 CB LEU A 53 10.695 -2.323 -0.082 1.00 0.00 C ATOM 771 CG LEU A 53 9.682 -3.372 -0.556 1.00 0.00 C ATOM 772 CD1 LEU A 53 9.522 -4.458 0.507 1.00 0.00 C ATOM 773 CD2 LEU A 53 8.332 -2.690 -0.782 1.00 0.00 C ATOM 0 H LEU A 53 11.177 -3.524 1.922 1.00 0.00 H new ATOM 0 HA LEU A 53 12.291 -3.670 -0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 53 10.373 -1.899 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 53 10.741 -1.502 -0.797 1.00 0.00 H new ATOM 0 HG LEU A 53 10.035 -3.825 -1.482 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.801 -5.200 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.484 -4.940 0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.167 -4.009 1.435 1.00 0.00 H new ATOM 0 HD21 LEU A 53 7.604 -3.427 -1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 53 7.990 -2.243 0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 53 8.439 -1.913 -1.539 1.00 0.00 H new ATOM 785 N ARG A 54 14.049 -1.959 -0.940 1.00 0.00 N ATOM 786 CA ARG A 54 15.139 -0.944 -1.039 1.00 0.00 C ATOM 787 C ARG A 54 14.594 0.459 -0.751 1.00 0.00 C ATOM 788 O ARG A 54 15.310 1.331 -0.302 1.00 0.00 O ATOM 789 CB ARG A 54 15.647 -1.038 -2.478 1.00 0.00 C ATOM 790 CG ARG A 54 14.461 -1.134 -3.442 1.00 0.00 C ATOM 791 CD ARG A 54 14.531 -2.458 -4.206 1.00 0.00 C ATOM 792 NE ARG A 54 15.924 -2.523 -4.730 1.00 0.00 N ATOM 793 CZ ARG A 54 16.702 -3.516 -4.396 1.00 0.00 C ATOM 794 NH1 ARG A 54 16.577 -4.080 -3.225 1.00 0.00 N ATOM 795 NH2 ARG A 54 17.607 -3.945 -5.233 1.00 0.00 N ATOM 0 H ARG A 54 14.060 -2.679 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 54 15.933 -1.127 -0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 54 16.252 -0.164 -2.717 1.00 0.00 H new ATOM 0 HB3 ARG A 54 16.290 -1.911 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 54 13.523 -1.070 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 54 14.478 -0.297 -4.140 1.00 0.00 H new ATOM 0 HD2 ARG A 54 14.314 -3.303 -3.553 1.00 0.00 H new ATOM 0 HD3 ARG A 54 13.802 -2.486 -5.016 1.00 0.00 H new ATOM 0 HE ARG A 54 16.270 -1.791 -5.350 1.00 0.00 H new ATOM 0 HH11 ARG A 54 15.871 -3.744 -2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 54 17.186 -4.856 -2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 54 17.706 -3.504 -6.147 1.00 0.00 H new ATOM 0 HH22 ARG A 54 18.215 -4.721 -4.973 1.00 0.00 H new ATOM 809 N LYS A 55 13.332 0.681 -1.002 1.00 0.00 N ATOM 810 CA LYS A 55 12.742 2.022 -0.743 1.00 0.00 C ATOM 811 C LYS A 55 11.258 1.995 -1.099 1.00 0.00 C ATOM 812 O LYS A 55 10.610 0.972 -1.013 1.00 0.00 O ATOM 813 CB LYS A 55 13.499 2.981 -1.664 1.00 0.00 C ATOM 814 CG LYS A 55 13.166 2.657 -3.123 1.00 0.00 C ATOM 815 CD LYS A 55 12.445 3.846 -3.759 1.00 0.00 C ATOM 816 CE LYS A 55 12.494 3.718 -5.284 1.00 0.00 C ATOM 817 NZ LYS A 55 13.533 4.693 -5.719 1.00 0.00 N ATOM 0 H LYS A 55 12.684 -0.012 -1.376 1.00 0.00 H new ATOM 0 HA LYS A 55 12.826 2.324 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.225 4.012 -1.438 1.00 0.00 H new ATOM 0 HB3 LYS A 55 14.572 2.892 -1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 55 14.079 2.435 -3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.538 1.768 -3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.410 3.881 -3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.914 4.779 -3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 55 12.753 2.704 -5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 55 11.526 3.947 -5.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.625 4.664 -6.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 13.256 5.651 -5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.445 4.446 -5.284 1.00 0.00 H new ATOM 831 N SER A 56 10.712 3.105 -1.505 1.00 0.00 N ATOM 832 CA SER A 56 9.273 3.121 -1.868 1.00 0.00 C ATOM 833 C SER A 56 9.086 2.598 -3.301 1.00 0.00 C ATOM 834 O SER A 56 8.762 3.342 -4.205 1.00 0.00 O ATOM 835 CB SER A 56 8.853 4.587 -1.771 1.00 0.00 C ATOM 836 OG SER A 56 9.872 5.404 -2.332 1.00 0.00 O ATOM 0 H SER A 56 11.198 3.997 -1.600 1.00 0.00 H new ATOM 0 HA SER A 56 8.674 2.485 -1.216 1.00 0.00 H new ATOM 0 HB2 SER A 56 7.913 4.744 -2.299 1.00 0.00 H new ATOM 0 HB3 SER A 56 8.683 4.861 -0.730 1.00 0.00 H new ATOM 0 HG SER A 56 9.606 6.345 -2.273 1.00 0.00 H new ATOM 842 N ASN A 57 9.295 1.324 -3.514 1.00 0.00 N ATOM 843 CA ASN A 57 9.136 0.755 -4.890 1.00 0.00 C ATOM 844 C ASN A 57 7.800 0.013 -5.010 1.00 0.00 C ATOM 845 O ASN A 57 7.697 -1.155 -4.693 1.00 0.00 O ATOM 846 CB ASN A 57 10.309 -0.218 -5.060 1.00 0.00 C ATOM 847 CG ASN A 57 10.413 -1.121 -3.833 1.00 0.00 C ATOM 848 OD1 ASN A 57 11.100 -0.801 -2.883 1.00 0.00 O ATOM 849 ND2 ASN A 57 9.754 -2.246 -3.811 1.00 0.00 N ATOM 0 H ASN A 57 9.569 0.652 -2.797 1.00 0.00 H new ATOM 0 HA ASN A 57 9.136 1.530 -5.656 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.166 -0.822 -5.956 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.237 0.337 -5.194 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.815 -2.857 -2.997 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.177 -2.515 -4.608 1.00 0.00 H new ATOM 856 N PHE A 58 6.771 0.687 -5.456 1.00 0.00 N ATOM 857 CA PHE A 58 5.437 0.026 -5.585 1.00 0.00 C ATOM 858 C PHE A 58 4.860 0.270 -6.988 1.00 0.00 C ATOM 859 O PHE A 58 4.459 1.364 -7.329 1.00 0.00 O ATOM 860 CB PHE A 58 4.592 0.679 -4.476 1.00 0.00 C ATOM 861 CG PHE A 58 5.198 0.292 -3.149 1.00 0.00 C ATOM 862 CD1 PHE A 58 6.414 0.855 -2.738 1.00 0.00 C ATOM 863 CD2 PHE A 58 4.558 -0.653 -2.340 1.00 0.00 C ATOM 864 CE1 PHE A 58 6.982 0.471 -1.517 1.00 0.00 C ATOM 865 CE2 PHE A 58 5.124 -1.032 -1.119 1.00 0.00 C ATOM 866 CZ PHE A 58 6.336 -0.470 -0.708 1.00 0.00 C ATOM 0 H PHE A 58 6.797 1.667 -5.737 1.00 0.00 H new ATOM 0 HA PHE A 58 5.470 -1.058 -5.472 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.583 1.763 -4.591 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.557 0.343 -4.536 1.00 0.00 H new ATOM 0 HD1 PHE A 58 6.912 1.583 -3.361 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.624 -1.091 -2.660 1.00 0.00 H new ATOM 0 HE1 PHE A 58 7.920 0.902 -1.199 1.00 0.00 H new ATOM 0 HE2 PHE A 58 4.625 -1.758 -0.494 1.00 0.00 H new ATOM 0 HZ PHE A 58 6.774 -0.762 0.235 1.00 0.00 H new ATOM 876 N ARG A 59 4.832 -0.755 -7.808 1.00 0.00 N ATOM 877 CA ARG A 59 4.297 -0.600 -9.201 1.00 0.00 C ATOM 878 C ARG A 59 2.800 -0.879 -9.219 1.00 0.00 C ATOM 879 O ARG A 59 2.356 -2.009 -9.204 1.00 0.00 O ATOM 880 CB ARG A 59 5.048 -1.619 -10.050 1.00 0.00 C ATOM 881 CG ARG A 59 4.801 -3.037 -9.524 1.00 0.00 C ATOM 882 CD ARG A 59 5.857 -3.984 -10.101 1.00 0.00 C ATOM 883 NE ARG A 59 5.910 -3.662 -11.554 1.00 0.00 N ATOM 884 CZ ARG A 59 6.790 -2.808 -12.001 1.00 0.00 C ATOM 885 NH1 ARG A 59 8.063 -3.017 -11.798 1.00 0.00 N ATOM 886 NH2 ARG A 59 6.398 -1.747 -12.651 1.00 0.00 N ATOM 0 H ARG A 59 5.157 -1.693 -7.573 1.00 0.00 H new ATOM 0 HA ARG A 59 4.439 0.411 -9.582 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.723 -1.547 -11.088 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.115 -1.399 -10.034 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.845 -3.046 -8.435 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.803 -3.373 -9.805 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.826 -3.830 -9.627 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.584 -5.026 -9.937 1.00 0.00 H new ATOM 0 HE ARG A 59 5.259 -4.109 -12.200 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.369 -3.847 -11.290 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.751 -2.350 -12.147 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.404 -1.585 -12.810 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.086 -1.080 -13.000 1.00 0.00 H new ATOM 900 N VAL A 60 2.032 0.166 -9.205 1.00 0.00 N ATOM 901 CA VAL A 60 0.546 0.024 -9.164 1.00 0.00 C ATOM 902 C VAL A 60 -0.068 -0.104 -10.559 1.00 0.00 C ATOM 903 O VAL A 60 0.516 0.265 -11.559 1.00 0.00 O ATOM 904 CB VAL A 60 0.066 1.302 -8.475 1.00 0.00 C ATOM 905 CG1 VAL A 60 -0.009 2.451 -9.485 1.00 0.00 C ATOM 906 CG2 VAL A 60 -1.317 1.062 -7.869 1.00 0.00 C ATOM 0 H VAL A 60 2.369 1.128 -9.220 1.00 0.00 H new ATOM 0 HA VAL A 60 0.246 -0.884 -8.640 1.00 0.00 H new ATOM 0 HB VAL A 60 0.771 1.569 -7.688 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.352 3.355 -8.982 1.00 0.00 H new ATOM 0 HG12 VAL A 60 0.979 2.625 -9.912 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.707 2.191 -10.281 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.662 1.972 -7.377 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.018 0.789 -8.658 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.259 0.254 -7.139 1.00 0.00 H new ATOM 916 N GLN A 61 -1.255 -0.639 -10.605 1.00 0.00 N ATOM 917 CA GLN A 61 -1.968 -0.827 -11.895 1.00 0.00 C ATOM 918 C GLN A 61 -3.366 -1.386 -11.614 1.00 0.00 C ATOM 919 O GLN A 61 -3.690 -1.723 -10.491 1.00 0.00 O ATOM 920 CB GLN A 61 -1.124 -1.842 -12.669 1.00 0.00 C ATOM 921 CG GLN A 61 -0.845 -3.059 -11.783 1.00 0.00 C ATOM 922 CD GLN A 61 -2.116 -3.900 -11.653 1.00 0.00 C ATOM 923 OE1 GLN A 61 -2.489 -4.295 -10.566 1.00 0.00 O ATOM 924 NE2 GLN A 61 -2.804 -4.194 -12.723 1.00 0.00 N ATOM 0 H GLN A 61 -1.770 -0.960 -9.785 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.090 0.100 -12.456 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.647 -2.151 -13.574 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -0.185 -1.385 -12.983 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.042 -3.658 -12.213 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -0.509 -2.735 -10.798 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -2.493 -3.863 -13.636 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -3.653 -4.754 -12.646 1.00 0.00 H new ATOM 933 N LEU A 62 -4.196 -1.491 -12.613 1.00 0.00 N ATOM 934 CA LEU A 62 -5.565 -2.032 -12.381 1.00 0.00 C ATOM 935 C LEU A 62 -6.188 -2.478 -13.706 1.00 0.00 C ATOM 936 O LEU A 62 -7.282 -2.083 -14.056 1.00 0.00 O ATOM 937 CB LEU A 62 -6.355 -0.870 -11.774 1.00 0.00 C ATOM 938 CG LEU A 62 -7.115 -1.358 -10.537 1.00 0.00 C ATOM 939 CD1 LEU A 62 -6.123 -1.864 -9.487 1.00 0.00 C ATOM 940 CD2 LEU A 62 -7.925 -0.200 -9.949 1.00 0.00 C ATOM 0 H LEU A 62 -3.988 -1.227 -13.576 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.560 -2.903 -11.726 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.679 -0.060 -11.502 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -7.054 -0.469 -12.508 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.785 -2.169 -10.823 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.668 -2.210 -8.609 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.543 -2.688 -9.902 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.451 -1.055 -9.201 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.467 -0.545 -9.068 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.251 0.609 -9.667 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.635 0.162 -10.693 1.00 0.00 H new