USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 397 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 16 CYS SG : rot -45:sc= -1.36! USER MOD Set 1.2: A 34 CYS SG : rot -97:sc= 1.67 USER MOD Set 1.3: A 38 TYR OH : rot -121:sc= 0.043 USER MOD Set 1.4: A 43 CYS SG : rot -78:sc= 1.07! USER MOD Set 2.1: A 8 CYS SG : rot 130:sc= 0.983 USER MOD Set 2.2: A 15 TYR OH : rot 164:sc= -2.57! USER MOD Single : A 1 ARG N :NH3+ -137:sc= -0.0713 (180deg=-0.534) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -2.08! K(o=-2.1!,f=-1.3) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.706 K(o=-0.71,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 154:sc= -0.758 (180deg=-1.44) USER MOD Single : A 14 HIS : no HD1:sc= -0.0625 X(o=-0.062,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= -2.35 (180deg=-2.51) USER MOD Single : A 21 CYS SG : rot 27:sc= -2.2! USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 29 THR OG1 : rot 11:sc= 0.376 USER MOD Single : A 31 SER OG : rot -39:sc= 0.841 USER MOD Single : A 32 CYS SG : rot 19:sc= 0.398 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.383 18.456 -13.644 1.00 0.00 N ATOM 2 CA ARG A 1 1.394 17.554 -12.457 1.00 0.00 C ATOM 3 C ARG A 1 -0.018 17.030 -12.178 1.00 0.00 C ATOM 4 O ARG A 1 -0.936 17.790 -11.937 1.00 0.00 O ATOM 5 CB ARG A 1 1.881 18.426 -11.300 1.00 0.00 C ATOM 6 CG ARG A 1 3.387 18.659 -11.433 1.00 0.00 C ATOM 7 CD ARG A 1 4.141 17.591 -10.638 1.00 0.00 C ATOM 8 NE ARG A 1 5.563 17.735 -11.054 1.00 0.00 N ATOM 9 CZ ARG A 1 6.492 17.043 -10.453 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.317 16.644 -9.223 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.598 16.751 -11.081 1.00 0.00 N ATOM 0 H1 ARG A 1 2.202 18.244 -14.249 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.507 18.308 -14.184 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.433 19.446 -13.328 1.00 0.00 H new ATOM 0 HA ARG A 1 2.032 16.683 -12.606 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.353 19.380 -11.303 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.660 17.942 -10.349 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.680 18.621 -12.482 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.646 19.652 -11.065 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.026 17.743 -9.565 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.764 16.593 -10.861 1.00 0.00 H new ATOM 0 HE ARG A 1 5.811 18.375 -11.809 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.454 16.873 -8.731 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.044 16.103 -8.754 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.737 17.064 -12.042 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.324 16.210 -10.611 1.00 0.00 H new ATOM 27 N LYS A 2 -0.198 15.738 -12.207 1.00 0.00 N ATOM 28 CA LYS A 2 -1.549 15.167 -11.941 1.00 0.00 C ATOM 29 C LYS A 2 -1.422 13.841 -11.186 1.00 0.00 C ATOM 30 O LYS A 2 -0.868 12.882 -11.685 1.00 0.00 O ATOM 31 CB LYS A 2 -2.164 14.940 -13.324 1.00 0.00 C ATOM 32 CG LYS A 2 -3.680 15.125 -13.246 1.00 0.00 C ATOM 33 CD LYS A 2 -4.048 16.531 -13.723 1.00 0.00 C ATOM 34 CE LYS A 2 -4.323 16.504 -15.230 1.00 0.00 C ATOM 35 NZ LYS A 2 -5.753 16.899 -15.366 1.00 0.00 N ATOM 0 H LYS A 2 0.532 15.053 -12.403 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.162 15.826 -11.326 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.738 15.641 -14.042 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.927 13.937 -13.679 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.180 14.378 -13.862 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.023 14.975 -12.222 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.928 16.889 -13.188 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.237 17.225 -13.503 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.670 17.195 -15.763 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.146 15.512 -15.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.018 16.904 -16.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.351 16.220 -14.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.890 17.850 -14.967 1.00 0.00 H new ATOM 49 N GLY A 3 -1.929 13.781 -9.985 1.00 0.00 N ATOM 50 CA GLY A 3 -1.834 12.519 -9.199 1.00 0.00 C ATOM 51 C GLY A 3 -0.730 12.655 -8.149 1.00 0.00 C ATOM 52 O GLY A 3 0.314 12.043 -8.249 1.00 0.00 O ATOM 0 H GLY A 3 -2.405 14.551 -9.515 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.787 12.307 -8.715 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.619 11.680 -9.862 1.00 0.00 H new ATOM 56 N HIS A 4 -0.953 13.455 -7.142 1.00 0.00 N ATOM 57 CA HIS A 4 0.085 13.635 -6.087 1.00 0.00 C ATOM 58 C HIS A 4 -0.566 13.651 -4.702 1.00 0.00 C ATOM 59 O HIS A 4 -0.724 14.689 -4.092 1.00 0.00 O ATOM 60 CB HIS A 4 0.732 14.986 -6.391 1.00 0.00 C ATOM 61 CG HIS A 4 -0.342 16.006 -6.658 1.00 0.00 C ATOM 62 ND1 HIS A 4 -0.688 16.975 -5.729 1.00 0.00 N ATOM 63 CD2 HIS A 4 -1.156 16.218 -7.742 1.00 0.00 C ATOM 64 CE1 HIS A 4 -1.672 17.719 -6.267 1.00 0.00 C ATOM 65 NE2 HIS A 4 -1.996 17.300 -7.494 1.00 0.00 N ATOM 0 H HIS A 4 -1.809 13.992 -7.004 1.00 0.00 H new ATOM 0 HA HIS A 4 0.815 12.826 -6.085 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.349 15.303 -5.551 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.390 14.900 -7.256 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.146 15.634 -8.650 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.143 18.553 -5.768 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.706 17.689 -8.115 1.00 0.00 H new ATOM 73 N PHE A 5 -0.945 12.507 -4.200 1.00 0.00 N ATOM 74 CA PHE A 5 -1.586 12.459 -2.854 1.00 0.00 C ATOM 75 C PHE A 5 -0.537 12.152 -1.782 1.00 0.00 C ATOM 76 O PHE A 5 0.597 12.580 -1.868 1.00 0.00 O ATOM 77 CB PHE A 5 -2.612 11.329 -2.942 1.00 0.00 C ATOM 78 CG PHE A 5 -3.443 11.499 -4.192 1.00 0.00 C ATOM 79 CD1 PHE A 5 -4.369 12.545 -4.280 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.287 10.609 -5.262 1.00 0.00 C ATOM 81 CE1 PHE A 5 -5.139 12.701 -5.439 1.00 0.00 C ATOM 82 CE2 PHE A 5 -4.058 10.766 -6.419 1.00 0.00 C ATOM 83 CZ PHE A 5 -4.984 11.812 -6.509 1.00 0.00 C ATOM 0 H PHE A 5 -0.839 11.604 -4.663 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.050 13.407 -2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.105 10.364 -2.958 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.254 11.337 -2.061 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.489 13.231 -3.455 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.572 9.802 -5.194 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.853 13.508 -5.507 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.939 10.079 -7.244 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.578 11.933 -7.403 1.00 0.00 H new ATOM 93 N SER A 6 -0.905 11.412 -0.773 1.00 0.00 N ATOM 94 CA SER A 6 0.072 11.077 0.303 1.00 0.00 C ATOM 95 C SER A 6 0.252 9.561 0.405 1.00 0.00 C ATOM 96 O SER A 6 -0.554 8.796 -0.089 1.00 0.00 O ATOM 97 CB SER A 6 -0.547 11.631 1.586 1.00 0.00 C ATOM 98 OG SER A 6 -1.281 12.810 1.282 1.00 0.00 O ATOM 0 H SER A 6 -1.840 11.024 -0.646 1.00 0.00 H new ATOM 0 HA SER A 6 1.058 11.499 0.110 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.203 10.887 2.038 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.233 11.852 2.314 1.00 0.00 H new ATOM 0 HG SER A 6 -1.681 13.167 2.102 1.00 0.00 H new ATOM 104 N ARG A 7 1.303 9.121 1.040 1.00 0.00 N ATOM 105 CA ARG A 7 1.535 7.654 1.172 1.00 0.00 C ATOM 106 C ARG A 7 1.255 7.202 2.609 1.00 0.00 C ATOM 107 O ARG A 7 1.353 7.973 3.543 1.00 0.00 O ATOM 108 CB ARG A 7 3.010 7.454 0.825 1.00 0.00 C ATOM 109 CG ARG A 7 3.164 7.309 -0.690 1.00 0.00 C ATOM 110 CD ARG A 7 4.004 8.468 -1.233 1.00 0.00 C ATOM 111 NE ARG A 7 5.404 7.962 -1.228 1.00 0.00 N ATOM 112 CZ ARG A 7 6.359 8.679 -1.756 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.466 8.768 -3.054 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.206 9.305 -0.986 1.00 0.00 N ATOM 0 H ARG A 7 2.011 9.713 1.473 1.00 0.00 H new ATOM 0 HA ARG A 7 0.881 7.072 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.596 8.301 1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.395 6.566 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.641 6.358 -0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.184 7.302 -1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.689 8.747 -2.238 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.903 9.356 -0.609 1.00 0.00 H new ATOM 0 HE ARG A 7 5.617 7.055 -0.812 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.804 8.278 -3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.212 9.328 -3.467 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.122 9.234 0.028 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.952 9.865 -1.398 1.00 0.00 H new ATOM 128 N CYS A 8 0.905 5.958 2.791 1.00 0.00 N ATOM 129 CA CYS A 8 0.617 5.458 4.166 1.00 0.00 C ATOM 130 C CYS A 8 1.921 5.066 4.869 1.00 0.00 C ATOM 131 O CYS A 8 2.707 4.307 4.338 1.00 0.00 O ATOM 132 CB CYS A 8 -0.270 4.230 3.962 1.00 0.00 C ATOM 133 SG CYS A 8 -1.713 4.343 5.048 1.00 0.00 S ATOM 0 H CYS A 8 0.806 5.266 2.048 1.00 0.00 H new ATOM 0 HA CYS A 8 0.134 6.212 4.788 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.588 4.167 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.292 3.322 4.179 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.794 4.136 4.356 1.00 0.00 H new ATOM 138 N PRO A 9 2.107 5.600 6.047 1.00 0.00 N ATOM 139 CA PRO A 9 3.327 5.302 6.833 1.00 0.00 C ATOM 140 C PRO A 9 3.259 3.884 7.406 1.00 0.00 C ATOM 141 O PRO A 9 2.205 3.285 7.483 1.00 0.00 O ATOM 142 CB PRO A 9 3.297 6.341 7.950 1.00 0.00 C ATOM 143 CG PRO A 9 1.854 6.710 8.098 1.00 0.00 C ATOM 144 CD PRO A 9 1.206 6.522 6.749 1.00 0.00 C ATOM 0 HA PRO A 9 4.241 5.347 6.240 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.697 5.934 8.878 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.903 7.211 7.696 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.371 6.083 8.848 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.753 7.742 8.433 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.203 6.106 6.843 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.110 7.469 6.217 1.00 0.00 H new ATOM 152 N LYS A 10 4.375 3.343 7.811 1.00 0.00 N ATOM 153 CA LYS A 10 4.372 1.965 8.381 1.00 0.00 C ATOM 154 C LYS A 10 3.502 1.920 9.640 1.00 0.00 C ATOM 155 O LYS A 10 2.930 0.901 9.975 1.00 0.00 O ATOM 156 CB LYS A 10 5.832 1.678 8.728 1.00 0.00 C ATOM 157 CG LYS A 10 6.138 0.200 8.472 1.00 0.00 C ATOM 158 CD LYS A 10 6.631 0.022 7.035 1.00 0.00 C ATOM 159 CE LYS A 10 8.158 0.120 7.002 1.00 0.00 C ATOM 160 NZ LYS A 10 8.600 -1.038 6.175 1.00 0.00 N ATOM 0 H LYS A 10 5.289 3.795 7.772 1.00 0.00 H new ATOM 0 HA LYS A 10 3.967 1.229 7.686 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.490 2.306 8.127 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.024 1.924 9.772 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.894 -0.152 9.173 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.244 -0.401 8.638 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.310 -0.944 6.646 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.193 0.786 6.392 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.484 1.064 6.565 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.579 0.071 8.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.638 -1.039 6.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.282 -1.923 6.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.190 -0.961 5.222 1.00 0.00 H new ATOM 174 N GLN A 11 3.400 3.016 10.341 1.00 0.00 N ATOM 175 CA GLN A 11 2.571 3.036 11.580 1.00 0.00 C ATOM 176 C GLN A 11 1.098 2.782 11.240 1.00 0.00 C ATOM 177 O GLN A 11 0.337 2.308 12.059 1.00 0.00 O ATOM 178 CB GLN A 11 2.753 4.442 12.155 1.00 0.00 C ATOM 179 CG GLN A 11 1.673 4.709 13.203 1.00 0.00 C ATOM 180 CD GLN A 11 2.029 5.968 13.996 1.00 0.00 C ATOM 181 OE1 GLN A 11 1.603 6.132 15.122 1.00 0.00 O ATOM 182 NE2 GLN A 11 2.799 6.871 13.452 1.00 0.00 N ATOM 0 H GLN A 11 3.855 3.899 10.109 1.00 0.00 H new ATOM 0 HA GLN A 11 2.870 2.263 12.288 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.742 4.537 12.604 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.692 5.183 11.358 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.705 4.834 12.719 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.586 3.856 13.876 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.157 6.734 12.507 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.043 7.714 13.972 1.00 0.00 H new ATOM 191 N TYR A 12 0.691 3.094 10.040 1.00 0.00 N ATOM 192 CA TYR A 12 -0.733 2.869 9.656 1.00 0.00 C ATOM 193 C TYR A 12 -0.832 1.762 8.604 1.00 0.00 C ATOM 194 O TYR A 12 -1.871 1.544 8.012 1.00 0.00 O ATOM 195 CB TYR A 12 -1.203 4.204 9.078 1.00 0.00 C ATOM 196 CG TYR A 12 -1.888 5.007 10.159 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.057 4.522 10.758 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.352 6.236 10.563 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.690 5.264 11.761 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.986 6.979 11.567 1.00 0.00 C ATOM 201 CZ TYR A 12 -3.155 6.493 12.166 1.00 0.00 C ATOM 202 OH TYR A 12 -3.779 7.225 13.155 1.00 0.00 O ATOM 0 H TYR A 12 1.281 3.494 9.310 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.343 2.554 10.503 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.354 4.760 8.680 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.888 4.032 8.248 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.470 3.574 10.446 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.451 6.611 10.101 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.591 4.889 12.223 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.573 7.927 11.879 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.277 8.051 13.316 1.00 0.00 H new ATOM 212 N LYS A 13 0.242 1.058 8.365 1.00 0.00 N ATOM 213 CA LYS A 13 0.206 -0.035 7.352 1.00 0.00 C ATOM 214 C LYS A 13 -0.192 -1.356 8.016 1.00 0.00 C ATOM 215 O LYS A 13 0.400 -2.389 7.774 1.00 0.00 O ATOM 216 CB LYS A 13 1.632 -0.119 6.805 1.00 0.00 C ATOM 217 CG LYS A 13 1.639 0.296 5.333 1.00 0.00 C ATOM 218 CD LYS A 13 2.985 0.939 4.991 1.00 0.00 C ATOM 219 CE LYS A 13 3.213 0.879 3.479 1.00 0.00 C ATOM 220 NZ LYS A 13 4.553 0.251 3.318 1.00 0.00 N ATOM 0 H LYS A 13 1.141 1.193 8.827 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.521 0.158 6.563 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.292 0.530 7.380 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.014 -1.135 6.909 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.467 -0.573 4.698 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.828 0.998 5.138 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.002 1.975 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.790 0.420 5.511 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.439 0.291 2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.187 1.875 3.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.606 -0.221 2.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.289 0.984 3.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.701 -0.449 4.072 1.00 0.00 H new ATOM 234 N HIS A 14 -1.199 -1.336 8.845 1.00 0.00 N ATOM 235 CA HIS A 14 -1.623 -2.594 9.519 1.00 0.00 C ATOM 236 C HIS A 14 -2.597 -3.351 8.624 1.00 0.00 C ATOM 237 O HIS A 14 -2.871 -4.516 8.829 1.00 0.00 O ATOM 238 CB HIS A 14 -2.318 -2.138 10.803 1.00 0.00 C ATOM 239 CG HIS A 14 -1.283 -1.782 11.834 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.570 -1.745 13.189 1.00 0.00 N ATOM 241 CD2 HIS A 14 0.042 -1.440 11.722 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.442 -1.393 13.834 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.571 -1.195 12.986 1.00 0.00 N ATOM 0 H HIS A 14 -1.744 -0.507 9.084 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.787 -3.262 9.726 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.954 -1.277 10.599 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.965 -2.930 11.180 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.590 -1.371 10.794 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.365 -1.284 14.906 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.527 -0.923 13.215 1.00 0.00 H new ATOM 251 N TYR A 15 -3.098 -2.704 7.613 1.00 0.00 N ATOM 252 CA TYR A 15 -4.030 -3.391 6.682 1.00 0.00 C ATOM 253 C TYR A 15 -3.222 -4.078 5.576 1.00 0.00 C ATOM 254 O TYR A 15 -3.769 -4.736 4.713 1.00 0.00 O ATOM 255 CB TYR A 15 -4.910 -2.284 6.102 1.00 0.00 C ATOM 256 CG TYR A 15 -4.038 -1.195 5.525 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.265 -1.449 4.386 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.001 0.067 6.129 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.455 -0.441 3.851 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.191 1.076 5.594 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.417 0.821 4.456 1.00 0.00 C ATOM 262 OH TYR A 15 -1.617 1.815 3.928 1.00 0.00 O ATOM 0 H TYR A 15 -2.902 -1.728 7.391 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.630 -4.156 7.174 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.561 -2.691 5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.555 -1.874 6.879 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.294 -2.423 3.920 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.597 0.263 7.008 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.859 -0.637 2.972 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.163 2.050 6.059 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.890 2.683 4.293 1.00 0.00 H new ATOM 272 N CYS A 16 -1.920 -3.933 5.597 1.00 0.00 N ATOM 273 CA CYS A 16 -1.084 -4.581 4.547 1.00 0.00 C ATOM 274 C CYS A 16 0.363 -4.708 5.028 1.00 0.00 C ATOM 275 O CYS A 16 1.111 -3.750 5.038 1.00 0.00 O ATOM 276 CB CYS A 16 -1.170 -3.649 3.338 1.00 0.00 C ATOM 277 SG CYS A 16 -2.541 -4.167 2.274 1.00 0.00 S ATOM 0 H CYS A 16 -1.404 -3.396 6.294 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.428 -5.587 4.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.320 -2.621 3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.234 -3.672 2.780 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.509 -5.458 2.122 1.00 0.00 H new ATOM 282 N ILE A 17 0.764 -5.884 5.426 1.00 0.00 N ATOM 283 CA ILE A 17 2.163 -6.071 5.907 1.00 0.00 C ATOM 284 C ILE A 17 3.154 -5.800 4.772 1.00 0.00 C ATOM 285 O ILE A 17 3.880 -4.826 4.789 1.00 0.00 O ATOM 286 CB ILE A 17 2.239 -7.531 6.350 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.322 -7.746 7.557 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.678 -7.876 6.737 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.505 -9.170 8.088 1.00 0.00 C ATOM 0 H ILE A 17 0.184 -6.723 5.439 1.00 0.00 H new ATOM 0 HA ILE A 17 2.415 -5.387 6.717 1.00 0.00 H new ATOM 0 HB ILE A 17 1.920 -8.175 5.530 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.555 -7.022 8.338 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.283 -7.583 7.271 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.730 -8.918 7.053 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.332 -7.724 5.878 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.999 -7.232 7.556 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.853 -9.324 8.947 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.250 -9.885 7.306 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.542 -9.316 8.389 1.00 0.00 H new ATOM 301 N LYS A 18 3.193 -6.653 3.784 1.00 0.00 N ATOM 302 CA LYS A 18 4.142 -6.437 2.652 1.00 0.00 C ATOM 303 C LYS A 18 3.424 -5.774 1.472 1.00 0.00 C ATOM 304 O LYS A 18 3.294 -6.347 0.407 1.00 0.00 O ATOM 305 CB LYS A 18 4.636 -7.833 2.267 1.00 0.00 C ATOM 306 CG LYS A 18 3.481 -8.647 1.683 1.00 0.00 C ATOM 307 CD LYS A 18 3.757 -10.138 1.883 1.00 0.00 C ATOM 308 CE LYS A 18 5.188 -10.456 1.445 1.00 0.00 C ATOM 309 NZ LYS A 18 5.227 -10.128 -0.008 1.00 0.00 N ATOM 0 H LYS A 18 2.611 -7.488 3.711 1.00 0.00 H new ATOM 0 HA LYS A 18 4.965 -5.779 2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.443 -7.755 1.539 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.044 -8.339 3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.545 -8.371 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.366 -8.426 0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.618 -10.407 2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.048 -10.731 1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.913 -9.863 2.003 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.431 -11.504 1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.198 -10.239 -0.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.594 -10.770 -0.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.917 -9.146 -0.151 1.00 0.00 H new ATOM 323 N GLY A 19 2.958 -4.569 1.653 1.00 0.00 N ATOM 324 CA GLY A 19 2.251 -3.869 0.544 1.00 0.00 C ATOM 325 C GLY A 19 2.243 -2.363 0.808 1.00 0.00 C ATOM 326 O GLY A 19 2.224 -1.921 1.940 1.00 0.00 O ATOM 0 H GLY A 19 3.036 -4.039 2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.745 -4.079 -0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.229 -4.239 0.460 1.00 0.00 H new ATOM 330 N ARG A 20 2.251 -1.570 -0.228 1.00 0.00 N ATOM 331 CA ARG A 20 2.238 -0.091 -0.038 1.00 0.00 C ATOM 332 C ARG A 20 0.853 0.464 -0.383 1.00 0.00 C ATOM 333 O ARG A 20 0.063 -0.186 -1.037 1.00 0.00 O ATOM 334 CB ARG A 20 3.292 0.444 -1.008 1.00 0.00 C ATOM 335 CG ARG A 20 4.681 0.292 -0.386 1.00 0.00 C ATOM 336 CD ARG A 20 5.122 1.629 0.214 1.00 0.00 C ATOM 337 NE ARG A 20 6.434 1.924 -0.426 1.00 0.00 N ATOM 338 CZ ARG A 20 6.529 2.885 -1.304 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.142 2.686 -2.534 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.011 4.046 -0.951 1.00 0.00 N ATOM 0 H ARG A 20 2.266 -1.882 -1.199 1.00 0.00 H new ATOM 0 HA ARG A 20 2.453 0.200 0.990 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.243 -0.100 -1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.095 1.492 -1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.663 -0.477 0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.396 -0.033 -1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.395 2.414 0.005 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.217 1.563 1.298 1.00 0.00 H new ATOM 0 HE ARG A 20 7.258 1.376 -0.178 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.765 1.779 -2.810 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.216 3.437 -3.220 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.313 4.202 0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.085 4.797 -1.637 1.00 0.00 H new ATOM 354 N CYS A 21 0.546 1.655 0.055 1.00 0.00 N ATOM 355 CA CYS A 21 -0.795 2.233 -0.250 1.00 0.00 C ATOM 356 C CYS A 21 -0.726 3.764 -0.293 1.00 0.00 C ATOM 357 O CYS A 21 0.138 4.374 0.302 1.00 0.00 O ATOM 358 CB CYS A 21 -1.691 1.772 0.902 1.00 0.00 C ATOM 359 SG CYS A 21 -3.249 2.695 0.867 1.00 0.00 S ATOM 0 H CYS A 21 1.162 2.251 0.608 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.170 1.909 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.888 0.703 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.185 1.929 1.855 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.503 3.072 -0.351 1.00 0.00 H new ATOM 364 N ARG A 22 -1.641 4.383 -0.988 1.00 0.00 N ATOM 365 CA ARG A 22 -1.645 5.871 -1.069 1.00 0.00 C ATOM 366 C ARG A 22 -3.018 6.405 -0.648 1.00 0.00 C ATOM 367 O ARG A 22 -4.037 6.003 -1.175 1.00 0.00 O ATOM 368 CB ARG A 22 -1.371 6.192 -2.539 1.00 0.00 C ATOM 369 CG ARG A 22 0.078 6.656 -2.698 1.00 0.00 C ATOM 370 CD ARG A 22 0.490 6.546 -4.168 1.00 0.00 C ATOM 371 NE ARG A 22 0.991 5.153 -4.323 1.00 0.00 N ATOM 372 CZ ARG A 22 1.346 4.714 -5.500 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.920 5.519 -6.351 1.00 0.00 N ATOM 374 NH2 ARG A 22 1.126 3.469 -5.826 1.00 0.00 N ATOM 0 H ARG A 22 -2.389 3.920 -1.505 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.904 6.328 -0.413 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.552 5.311 -3.155 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.053 6.968 -2.886 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.181 7.686 -2.356 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.736 6.047 -2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.354 6.738 -4.830 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.262 7.274 -4.417 1.00 0.00 H new ATOM 0 HE ARG A 22 1.057 4.541 -3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.092 6.492 -6.097 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.197 5.176 -7.271 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.677 2.839 -5.161 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.403 3.126 -6.746 1.00 0.00 H new ATOM 388 N PHE A 23 -3.056 7.298 0.302 1.00 0.00 N ATOM 389 CA PHE A 23 -4.366 7.843 0.759 1.00 0.00 C ATOM 390 C PHE A 23 -4.619 9.224 0.148 1.00 0.00 C ATOM 391 O PHE A 23 -3.883 10.163 0.386 1.00 0.00 O ATOM 392 CB PHE A 23 -4.239 7.945 2.279 1.00 0.00 C ATOM 393 CG PHE A 23 -5.611 7.866 2.904 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.584 8.814 2.572 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.910 6.844 3.814 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.856 8.744 3.149 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.183 6.774 4.391 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.157 7.723 4.059 1.00 0.00 C ATOM 0 H PHE A 23 -2.238 7.674 0.781 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.201 7.211 0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.608 7.140 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.756 8.883 2.552 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.353 9.601 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.159 6.111 4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.606 9.477 2.893 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.414 5.987 5.093 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.139 7.668 4.504 1.00 0.00 H new ATOM 408 N VAL A 24 -5.658 9.357 -0.632 1.00 0.00 N ATOM 409 CA VAL A 24 -5.961 10.679 -1.250 1.00 0.00 C ATOM 410 C VAL A 24 -6.743 11.548 -0.260 1.00 0.00 C ATOM 411 O VAL A 24 -7.854 11.225 0.121 1.00 0.00 O ATOM 412 CB VAL A 24 -6.815 10.359 -2.476 1.00 0.00 C ATOM 413 CG1 VAL A 24 -7.479 11.639 -2.985 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.927 9.775 -3.577 1.00 0.00 C ATOM 0 H VAL A 24 -6.309 8.608 -0.867 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.060 11.230 -1.519 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.583 9.635 -2.204 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -8.088 11.410 -3.860 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -8.111 12.057 -2.202 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.712 12.364 -3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.535 9.546 -4.452 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.159 10.500 -3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.453 8.862 -3.216 1.00 0.00 H new ATOM 424 N VAL A 25 -6.166 12.643 0.164 1.00 0.00 N ATOM 425 CA VAL A 25 -6.861 13.535 1.138 1.00 0.00 C ATOM 426 C VAL A 25 -7.846 14.460 0.415 1.00 0.00 C ATOM 427 O VAL A 25 -9.039 14.400 0.640 1.00 0.00 O ATOM 428 CB VAL A 25 -5.746 14.349 1.793 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.288 15.044 3.045 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.598 13.416 2.185 1.00 0.00 C ATOM 0 H VAL A 25 -5.240 12.958 -0.124 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.441 12.970 1.868 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.383 15.099 1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.492 15.625 3.512 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.107 15.708 2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.651 14.295 3.748 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.802 13.995 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.962 12.667 2.888 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.211 12.921 1.294 1.00 0.00 H new ATOM 440 N ALA A 26 -7.357 15.318 -0.446 1.00 0.00 N ATOM 441 CA ALA A 26 -8.269 16.247 -1.181 1.00 0.00 C ATOM 442 C ALA A 26 -9.543 15.507 -1.588 1.00 0.00 C ATOM 443 O ALA A 26 -10.610 16.079 -1.683 1.00 0.00 O ATOM 444 CB ALA A 26 -7.482 16.686 -2.415 1.00 0.00 C ATOM 0 H ALA A 26 -6.367 15.415 -0.671 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.573 17.100 -0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.087 17.372 -3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.566 17.187 -2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.231 15.812 -3.016 1.00 0.00 H new ATOM 450 N GLU A 27 -9.431 14.228 -1.813 1.00 0.00 N ATOM 451 CA GLU A 27 -10.621 13.422 -2.196 1.00 0.00 C ATOM 452 C GLU A 27 -10.598 12.104 -1.423 1.00 0.00 C ATOM 453 O GLU A 27 -9.973 11.148 -1.837 1.00 0.00 O ATOM 454 CB GLU A 27 -10.473 13.175 -3.698 1.00 0.00 C ATOM 455 CG GLU A 27 -10.669 14.493 -4.452 1.00 0.00 C ATOM 456 CD GLU A 27 -10.470 14.259 -5.950 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.209 13.127 -6.325 1.00 0.00 O ATOM 458 OE2 GLU A 27 -10.581 15.216 -6.699 1.00 0.00 O ATOM 0 H GLU A 27 -8.559 13.703 -1.747 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.564 13.920 -1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.488 12.763 -3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.206 12.440 -4.031 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.668 14.886 -4.264 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.960 15.239 -4.092 1.00 0.00 H new ATOM 465 N GLN A 28 -11.258 12.060 -0.294 1.00 0.00 N ATOM 466 CA GLN A 28 -11.273 10.816 0.537 1.00 0.00 C ATOM 467 C GLN A 28 -11.258 9.564 -0.343 1.00 0.00 C ATOM 468 O GLN A 28 -12.289 9.063 -0.744 1.00 0.00 O ATOM 469 CB GLN A 28 -12.575 10.893 1.335 1.00 0.00 C ATOM 470 CG GLN A 28 -12.281 11.413 2.743 1.00 0.00 C ATOM 471 CD GLN A 28 -13.596 11.624 3.495 1.00 0.00 C ATOM 472 OE1 GLN A 28 -14.565 10.933 3.254 1.00 0.00 O ATOM 473 NE2 GLN A 28 -13.671 12.559 4.403 1.00 0.00 N ATOM 0 H GLN A 28 -11.792 12.839 0.092 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.395 10.749 1.179 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.283 11.552 0.833 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.039 9.908 1.389 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.653 10.703 3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.727 12.350 2.688 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.857 13.140 4.606 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.543 12.709 4.910 1.00 0.00 H new ATOM 482 N THR A 29 -10.093 9.057 -0.645 1.00 0.00 N ATOM 483 CA THR A 29 -10.014 7.836 -1.500 1.00 0.00 C ATOM 484 C THR A 29 -8.783 7.004 -1.127 1.00 0.00 C ATOM 485 O THR A 29 -7.717 7.184 -1.684 1.00 0.00 O ATOM 486 CB THR A 29 -9.901 8.364 -2.933 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.182 8.789 -3.379 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.380 7.258 -3.853 1.00 0.00 C ATOM 0 H THR A 29 -9.196 9.433 -0.339 1.00 0.00 H new ATOM 0 HA THR A 29 -10.880 7.185 -1.375 1.00 0.00 H new ATOM 0 HB THR A 29 -9.207 9.204 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.802 8.811 -2.620 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.301 7.639 -4.871 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.398 6.932 -3.511 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.069 6.414 -3.833 1.00 0.00 H new ATOM 496 N PRO A 30 -8.979 6.112 -0.193 1.00 0.00 N ATOM 497 CA PRO A 30 -7.879 5.230 0.264 1.00 0.00 C ATOM 498 C PRO A 30 -7.652 4.096 -0.740 1.00 0.00 C ATOM 499 O PRO A 30 -8.519 3.276 -0.970 1.00 0.00 O ATOM 500 CB PRO A 30 -8.391 4.681 1.590 1.00 0.00 C ATOM 501 CG PRO A 30 -9.884 4.754 1.500 1.00 0.00 C ATOM 502 CD PRO A 30 -10.232 5.847 0.519 1.00 0.00 C ATOM 0 HA PRO A 30 -6.925 5.749 0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.056 3.655 1.746 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.019 5.269 2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.294 3.799 1.170 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.316 4.966 2.478 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.019 5.530 -0.166 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.595 6.739 1.030 1.00 0.00 H new ATOM 510 N SER A 31 -6.493 4.038 -1.337 1.00 0.00 N ATOM 511 CA SER A 31 -6.215 2.951 -2.321 1.00 0.00 C ATOM 512 C SER A 31 -5.037 2.099 -1.838 1.00 0.00 C ATOM 513 O SER A 31 -3.909 2.544 -1.810 1.00 0.00 O ATOM 514 CB SER A 31 -5.860 3.670 -3.621 1.00 0.00 C ATOM 515 OG SER A 31 -4.447 3.688 -3.779 1.00 0.00 O ATOM 0 H SER A 31 -5.727 4.695 -1.187 1.00 0.00 H new ATOM 0 HA SER A 31 -7.065 2.281 -2.450 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.325 3.165 -4.468 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.248 4.688 -3.604 1.00 0.00 H new ATOM 0 HG SER A 31 -4.023 3.843 -2.909 1.00 0.00 H new ATOM 521 N CYS A 32 -5.291 0.878 -1.454 1.00 0.00 N ATOM 522 CA CYS A 32 -4.184 0.007 -0.968 1.00 0.00 C ATOM 523 C CYS A 32 -3.596 -0.816 -2.119 1.00 0.00 C ATOM 524 O CYS A 32 -4.250 -1.080 -3.108 1.00 0.00 O ATOM 525 CB CYS A 32 -4.830 -0.910 0.072 1.00 0.00 C ATOM 526 SG CYS A 32 -6.002 -2.020 -0.745 1.00 0.00 S ATOM 0 H CYS A 32 -6.215 0.447 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.362 0.588 -0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.064 -1.489 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.343 -0.315 0.828 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.743 -2.064 -2.018 1.00 0.00 H new ATOM 531 N VAL A 33 -2.362 -1.223 -1.989 1.00 0.00 N ATOM 532 CA VAL A 33 -1.718 -2.031 -3.065 1.00 0.00 C ATOM 533 C VAL A 33 -0.692 -2.987 -2.452 1.00 0.00 C ATOM 534 O VAL A 33 0.248 -2.572 -1.804 1.00 0.00 O ATOM 535 CB VAL A 33 -1.027 -1.011 -3.969 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.254 -1.744 -5.068 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.081 -0.104 -4.606 1.00 0.00 C ATOM 0 H VAL A 33 -1.770 -1.030 -1.181 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.436 -2.638 -3.616 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.335 -0.410 -3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.239 -1.017 -5.713 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.495 -2.394 -4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.945 -2.345 -5.660 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.591 0.625 -5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.771 -0.707 -5.197 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.633 0.417 -3.824 1.00 0.00 H new ATOM 547 N CYS A 34 -0.869 -4.264 -2.646 1.00 0.00 N ATOM 548 CA CYS A 34 0.091 -5.246 -2.065 1.00 0.00 C ATOM 549 C CYS A 34 1.177 -5.595 -3.085 1.00 0.00 C ATOM 550 O CYS A 34 0.986 -5.466 -4.278 1.00 0.00 O ATOM 551 CB CYS A 34 -0.750 -6.482 -1.740 1.00 0.00 C ATOM 552 SG CYS A 34 -2.291 -5.982 -0.929 1.00 0.00 S ATOM 0 H CYS A 34 -1.636 -4.671 -3.181 1.00 0.00 H new ATOM 0 HA CYS A 34 0.596 -4.852 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.972 -7.033 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.189 -7.154 -1.091 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.157 -6.086 0.360 1.00 0.00 H new ATOM 557 N ASP A 35 2.316 -6.041 -2.625 1.00 0.00 N ATOM 558 CA ASP A 35 3.407 -6.401 -3.575 1.00 0.00 C ATOM 559 C ASP A 35 2.896 -7.418 -4.600 1.00 0.00 C ATOM 560 O ASP A 35 2.375 -8.457 -4.249 1.00 0.00 O ATOM 561 CB ASP A 35 4.502 -7.019 -2.705 1.00 0.00 C ATOM 562 CG ASP A 35 5.700 -6.069 -2.643 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.884 -5.319 -3.588 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.411 -6.108 -1.654 1.00 0.00 O ATOM 0 H ASP A 35 2.537 -6.171 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 35 3.771 -5.539 -4.135 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.121 -7.207 -1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.808 -7.981 -3.116 1.00 0.00 H new ATOM 569 N GLU A 36 3.037 -7.127 -5.862 1.00 0.00 N ATOM 570 CA GLU A 36 2.554 -8.079 -6.902 1.00 0.00 C ATOM 571 C GLU A 36 3.027 -9.500 -6.579 1.00 0.00 C ATOM 572 O GLU A 36 2.305 -10.461 -6.760 1.00 0.00 O ATOM 573 CB GLU A 36 3.180 -7.591 -8.209 1.00 0.00 C ATOM 574 CG GLU A 36 2.814 -8.553 -9.340 1.00 0.00 C ATOM 575 CD GLU A 36 4.071 -8.906 -10.138 1.00 0.00 C ATOM 576 OE1 GLU A 36 4.983 -8.096 -10.156 1.00 0.00 O ATOM 577 OE2 GLU A 36 4.100 -9.979 -10.715 1.00 0.00 O ATOM 0 H GLU A 36 3.465 -6.273 -6.219 1.00 0.00 H new ATOM 0 HA GLU A 36 1.466 -8.111 -6.958 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.825 -6.587 -8.442 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.263 -7.530 -8.105 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.364 -9.458 -8.931 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.072 -8.096 -9.994 1.00 0.00 H new ATOM 584 N GLY A 37 4.235 -9.639 -6.108 1.00 0.00 N ATOM 585 CA GLY A 37 4.756 -10.995 -5.776 1.00 0.00 C ATOM 586 C GLY A 37 4.434 -11.333 -4.319 1.00 0.00 C ATOM 587 O GLY A 37 5.245 -11.896 -3.610 1.00 0.00 O ATOM 0 H GLY A 37 4.885 -8.871 -5.938 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.310 -11.738 -6.438 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.833 -11.030 -5.937 1.00 0.00 H new ATOM 591 N TYR A 38 3.257 -10.998 -3.864 1.00 0.00 N ATOM 592 CA TYR A 38 2.891 -11.307 -2.451 1.00 0.00 C ATOM 593 C TYR A 38 1.742 -12.324 -2.408 1.00 0.00 C ATOM 594 O TYR A 38 1.185 -12.690 -3.424 1.00 0.00 O ATOM 595 CB TYR A 38 2.484 -9.954 -1.837 1.00 0.00 C ATOM 596 CG TYR A 38 0.983 -9.751 -1.918 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.317 -9.877 -3.144 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.262 -9.437 -0.760 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.068 -9.689 -3.211 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.124 -9.250 -0.827 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.790 -9.375 -2.052 1.00 0.00 C ATOM 602 OH TYR A 38 -3.155 -9.188 -2.120 1.00 0.00 O ATOM 0 H TYR A 38 2.535 -10.525 -4.407 1.00 0.00 H new ATOM 0 HA TYR A 38 3.712 -11.759 -1.894 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.805 -9.912 -0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.993 -9.145 -2.361 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.873 -10.119 -4.038 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.775 -9.339 0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.581 -9.786 -4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.680 -9.009 0.067 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.377 -8.285 -1.812 1.00 0.00 H new ATOM 612 N ILE A 39 1.387 -12.781 -1.239 1.00 0.00 N ATOM 613 CA ILE A 39 0.278 -13.773 -1.129 1.00 0.00 C ATOM 614 C ILE A 39 -0.449 -13.601 0.208 1.00 0.00 C ATOM 615 O ILE A 39 0.138 -13.221 1.201 1.00 0.00 O ATOM 616 CB ILE A 39 0.961 -15.139 -1.195 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.432 -15.409 -2.627 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.031 -16.226 -0.776 1.00 0.00 C ATOM 619 CD1 ILE A 39 0.219 -15.596 -3.539 1.00 0.00 C ATOM 0 H ILE A 39 1.816 -12.511 -0.354 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.467 -13.652 -1.916 1.00 0.00 H new ATOM 0 HB ILE A 39 1.818 -15.146 -0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.042 -14.579 -2.982 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.060 -16.300 -2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.456 -17.200 -0.823 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.368 -16.038 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.888 -16.216 -1.449 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.556 -15.788 -4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.374 -16.441 -3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.391 -14.693 -3.523 1.00 0.00 H new ATOM 631 N GLY A 40 -1.724 -13.881 0.241 1.00 0.00 N ATOM 632 CA GLY A 40 -2.486 -13.733 1.513 1.00 0.00 C ATOM 633 C GLY A 40 -3.406 -12.514 1.423 1.00 0.00 C ATOM 634 O GLY A 40 -3.179 -11.611 0.643 1.00 0.00 O ATOM 0 H GLY A 40 -2.270 -14.205 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.074 -14.631 1.703 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.797 -13.620 2.350 1.00 0.00 H new ATOM 638 N ALA A 41 -4.443 -12.481 2.215 1.00 0.00 N ATOM 639 CA ALA A 41 -5.376 -11.319 2.172 1.00 0.00 C ATOM 640 C ALA A 41 -4.761 -10.121 2.901 1.00 0.00 C ATOM 641 O ALA A 41 -4.908 -8.987 2.488 1.00 0.00 O ATOM 642 CB ALA A 41 -6.637 -11.799 2.893 1.00 0.00 C ATOM 0 H ALA A 41 -4.684 -13.207 2.889 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.588 -10.995 1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.377 -10.998 2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.047 -12.664 2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.387 -12.077 3.917 1.00 0.00 H new ATOM 648 N ARG A 42 -4.070 -10.362 3.982 1.00 0.00 N ATOM 649 CA ARG A 42 -3.444 -9.236 4.733 1.00 0.00 C ATOM 650 C ARG A 42 -2.003 -9.023 4.259 1.00 0.00 C ATOM 651 O ARG A 42 -1.252 -8.268 4.842 1.00 0.00 O ATOM 652 CB ARG A 42 -3.471 -9.672 6.198 1.00 0.00 C ATOM 653 CG ARG A 42 -4.292 -8.669 7.012 1.00 0.00 C ATOM 654 CD ARG A 42 -4.348 -9.121 8.473 1.00 0.00 C ATOM 655 NE ARG A 42 -4.709 -7.896 9.238 1.00 0.00 N ATOM 656 CZ ARG A 42 -5.961 -7.637 9.502 1.00 0.00 C ATOM 657 NH1 ARG A 42 -6.619 -8.393 10.336 1.00 0.00 N ATOM 658 NH2 ARG A 42 -6.553 -6.625 8.930 1.00 0.00 N ATOM 0 H ARG A 42 -3.912 -11.289 4.377 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.970 -8.294 4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.904 -10.668 6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.456 -9.731 6.590 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.845 -7.677 6.944 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.300 -8.593 6.605 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.088 -9.908 8.615 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.389 -9.523 8.800 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.978 -7.259 9.556 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.155 -9.185 10.781 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.597 -8.192 10.544 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.038 -6.036 8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.531 -6.423 9.137 1.00 0.00 H new ATOM 672 N CYS A 43 -1.617 -9.684 3.200 1.00 0.00 N ATOM 673 CA CYS A 43 -0.227 -9.523 2.678 1.00 0.00 C ATOM 674 C CYS A 43 0.780 -10.108 3.671 1.00 0.00 C ATOM 675 O CYS A 43 1.805 -9.518 3.950 1.00 0.00 O ATOM 676 CB CYS A 43 -0.015 -8.010 2.533 1.00 0.00 C ATOM 677 SG CYS A 43 -1.501 -7.238 1.843 1.00 0.00 S ATOM 0 H CYS A 43 -2.205 -10.330 2.673 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.086 -10.043 1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.214 -7.572 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.840 -7.815 1.886 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.537 -7.437 0.559 1.00 0.00 H new ATOM 682 N GLU A 44 0.494 -11.263 4.209 1.00 0.00 N ATOM 683 CA GLU A 44 1.430 -11.885 5.189 1.00 0.00 C ATOM 684 C GLU A 44 2.346 -12.896 4.492 1.00 0.00 C ATOM 685 O GLU A 44 3.495 -13.057 4.855 1.00 0.00 O ATOM 686 CB GLU A 44 0.529 -12.590 6.203 1.00 0.00 C ATOM 687 CG GLU A 44 1.392 -13.376 7.193 1.00 0.00 C ATOM 688 CD GLU A 44 0.497 -14.025 8.251 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.710 -13.995 8.077 1.00 0.00 O ATOM 690 OE2 GLU A 44 1.034 -14.541 9.218 1.00 0.00 O ATOM 0 H GLU A 44 -0.348 -11.803 4.012 1.00 0.00 H new ATOM 0 HA GLU A 44 2.079 -11.147 5.660 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.079 -11.859 6.735 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.158 -13.263 5.689 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.963 -14.141 6.666 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.113 -12.712 7.670 1.00 0.00 H new ATOM 697 N ARG A 45 1.849 -13.582 3.499 1.00 0.00 N ATOM 698 CA ARG A 45 2.699 -14.583 2.791 1.00 0.00 C ATOM 699 C ARG A 45 3.305 -13.971 1.524 1.00 0.00 C ATOM 700 O ARG A 45 3.097 -12.813 1.224 1.00 0.00 O ATOM 701 CB ARG A 45 1.749 -15.728 2.434 1.00 0.00 C ATOM 702 CG ARG A 45 2.179 -16.995 3.177 1.00 0.00 C ATOM 703 CD ARG A 45 1.016 -17.508 4.030 1.00 0.00 C ATOM 704 NE ARG A 45 0.433 -18.633 3.247 1.00 0.00 N ATOM 705 CZ ARG A 45 -0.499 -19.382 3.770 1.00 0.00 C ATOM 706 NH1 ARG A 45 -1.054 -19.043 4.902 1.00 0.00 N ATOM 707 NH2 ARG A 45 -0.877 -20.472 3.160 1.00 0.00 N ATOM 0 H ARG A 45 0.895 -13.494 3.148 1.00 0.00 H new ATOM 0 HA ARG A 45 3.533 -14.921 3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.726 -15.464 2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.760 -15.902 1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.486 -17.760 2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.041 -16.783 3.809 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.361 -17.844 5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.279 -16.725 4.205 1.00 0.00 H new ATOM 0 HE ARG A 45 0.763 -18.818 2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.759 -18.191 5.380 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.782 -19.630 5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.444 -20.738 2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.605 -21.058 3.568 1.00 0.00 H new ATOM 721 N VAL A 46 4.054 -14.740 0.782 1.00 0.00 N ATOM 722 CA VAL A 46 4.675 -14.201 -0.462 1.00 0.00 C ATOM 723 C VAL A 46 4.791 -15.301 -1.520 1.00 0.00 C ATOM 724 O VAL A 46 4.806 -16.476 -1.210 1.00 0.00 O ATOM 725 CB VAL A 46 6.062 -13.723 -0.037 1.00 0.00 C ATOM 726 CG1 VAL A 46 6.945 -14.934 0.275 1.00 0.00 C ATOM 727 CG2 VAL A 46 6.692 -12.914 -1.173 1.00 0.00 C ATOM 0 H VAL A 46 4.263 -15.718 0.983 1.00 0.00 H new ATOM 0 HA VAL A 46 4.082 -13.399 -0.902 1.00 0.00 H new ATOM 0 HB VAL A 46 5.975 -13.097 0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.935 -14.594 0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.497 -15.513 1.083 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.033 -15.559 -0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.682 -12.572 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 46 6.780 -13.540 -2.061 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.064 -12.052 -1.398 1.00 0.00 H new ATOM 737 N ASP A 47 4.878 -14.927 -2.767 1.00 0.00 N ATOM 738 CA ASP A 47 4.998 -15.948 -3.847 1.00 0.00 C ATOM 739 C ASP A 47 6.416 -15.937 -4.424 1.00 0.00 C ATOM 740 O ASP A 47 6.610 -15.800 -5.615 1.00 0.00 O ATOM 741 CB ASP A 47 3.983 -15.522 -4.908 1.00 0.00 C ATOM 742 CG ASP A 47 3.190 -16.744 -5.376 1.00 0.00 C ATOM 743 OD1 ASP A 47 3.648 -17.849 -5.139 1.00 0.00 O ATOM 744 OD2 ASP A 47 2.140 -16.553 -5.967 1.00 0.00 O ATOM 0 H ASP A 47 4.871 -13.958 -3.085 1.00 0.00 H new ATOM 0 HA ASP A 47 4.809 -16.959 -3.486 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.307 -14.771 -4.499 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.496 -15.062 -5.753 1.00 0.00 H new ATOM 749 N LEU A 48 7.406 -16.079 -3.587 1.00 0.00 N ATOM 750 CA LEU A 48 8.811 -16.076 -4.087 1.00 0.00 C ATOM 751 C LEU A 48 9.444 -17.456 -3.892 1.00 0.00 C ATOM 752 O LEU A 48 8.768 -18.426 -3.614 1.00 0.00 O ATOM 753 CB LEU A 48 9.534 -15.027 -3.240 1.00 0.00 C ATOM 754 CG LEU A 48 9.682 -13.734 -4.043 1.00 0.00 C ATOM 755 CD1 LEU A 48 10.705 -13.942 -5.162 1.00 0.00 C ATOM 756 CD2 LEU A 48 8.331 -13.356 -4.654 1.00 0.00 C ATOM 0 H LEU A 48 7.304 -16.197 -2.579 1.00 0.00 H new ATOM 0 HA LEU A 48 8.870 -15.848 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 48 8.975 -14.836 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 48 10.515 -15.397 -2.944 1.00 0.00 H new ATOM 0 HG LEU A 48 10.021 -12.935 -3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 48 10.811 -13.020 -5.734 1.00 0.00 H new ATOM 0 HD12 LEU A 48 11.668 -14.212 -4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 48 10.366 -14.742 -5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.436 -12.434 -5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.993 -14.156 -5.313 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.601 -13.208 -3.859 1.00 0.00 H new ATOM 768 N PHE A 49 10.738 -17.553 -4.038 1.00 0.00 N ATOM 769 CA PHE A 49 11.411 -18.872 -3.862 1.00 0.00 C ATOM 770 C PHE A 49 11.764 -19.101 -2.390 1.00 0.00 C ATOM 771 O PHE A 49 11.940 -20.220 -1.952 1.00 0.00 O ATOM 772 CB PHE A 49 12.679 -18.785 -4.712 1.00 0.00 C ATOM 773 CG PHE A 49 12.611 -19.807 -5.821 1.00 0.00 C ATOM 774 CD1 PHE A 49 12.746 -21.169 -5.526 1.00 0.00 C ATOM 775 CD2 PHE A 49 12.412 -19.392 -7.144 1.00 0.00 C ATOM 776 CE1 PHE A 49 12.682 -22.117 -6.555 1.00 0.00 C ATOM 777 CE2 PHE A 49 12.348 -20.341 -8.172 1.00 0.00 C ATOM 778 CZ PHE A 49 12.483 -21.702 -7.877 1.00 0.00 C ATOM 0 H PHE A 49 11.357 -16.777 -4.271 1.00 0.00 H new ATOM 0 HA PHE A 49 10.773 -19.703 -4.164 1.00 0.00 H new ATOM 0 HB2 PHE A 49 12.781 -17.784 -5.131 1.00 0.00 H new ATOM 0 HB3 PHE A 49 13.558 -18.962 -4.093 1.00 0.00 H new ATOM 0 HD1 PHE A 49 12.899 -21.488 -4.506 1.00 0.00 H new ATOM 0 HD2 PHE A 49 12.308 -18.341 -7.371 1.00 0.00 H new ATOM 0 HE1 PHE A 49 12.786 -23.168 -6.329 1.00 0.00 H new ATOM 0 HE2 PHE A 49 12.194 -20.022 -9.192 1.00 0.00 H new ATOM 0 HZ PHE A 49 12.434 -22.433 -8.670 1.00 0.00 H new ATOM 788 N TYR A 50 11.872 -18.050 -1.622 1.00 0.00 N ATOM 789 CA TYR A 50 12.216 -18.215 -0.181 1.00 0.00 C ATOM 790 C TYR A 50 11.333 -19.293 0.454 1.00 0.00 C ATOM 791 O TYR A 50 11.804 -20.410 0.593 1.00 0.00 O ATOM 792 CB TYR A 50 11.937 -16.852 0.452 1.00 0.00 C ATOM 793 CG TYR A 50 12.518 -16.817 1.846 1.00 0.00 C ATOM 794 CD1 TYR A 50 11.767 -17.289 2.929 1.00 0.00 C ATOM 795 CD2 TYR A 50 13.808 -16.316 2.053 1.00 0.00 C ATOM 796 CE1 TYR A 50 12.306 -17.257 4.221 1.00 0.00 C ATOM 797 CE2 TYR A 50 14.348 -16.286 3.344 1.00 0.00 C ATOM 798 CZ TYR A 50 13.597 -16.757 4.428 1.00 0.00 C ATOM 799 OH TYR A 50 14.129 -16.727 5.702 1.00 0.00 O ATOM 800 OXT TYR A 50 10.201 -18.984 0.788 1.00 0.00 O ATOM 0 H TYR A 50 11.737 -17.087 -1.930 1.00 0.00 H new ATOM 0 HA TYR A 50 13.250 -18.527 -0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 50 12.374 -16.060 -0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 50 10.863 -16.669 0.489 1.00 0.00 H new ATOM 0 HD1 TYR A 50 10.772 -17.678 2.768 1.00 0.00 H new ATOM 0 HD2 TYR A 50 14.387 -15.953 1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 50 11.726 -17.618 5.057 1.00 0.00 H new ATOM 0 HE2 TYR A 50 15.344 -15.900 3.504 1.00 0.00 H new ATOM 0 HH TYR A 50 15.034 -16.352 5.670 1.00 0.00 H new TER 810 TYR A 50