USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=17 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 -59:sc= -1.78! USER MOD Set 1.2: A 34 CYS SG : rot -142:sc= 1.7! USER MOD Set 1.3: A 38 TYR OH : rot -115:sc= 0.638 USER MOD Set 1.4: A 43 CYS SG : rot -113:sc= 0.364! USER MOD Set 2.1: A 8 CYS SG : rot 120:sc= 0.587 USER MOD Set 2.2: A 15 TYR OH : rot 176:sc= -0.846! USER MOD Set 2.3: A 21 CYS SG : rot 17:sc= -1.13! USER MOD Single : A 1 ARG N :NH3+ 147:sc= -0.326 (180deg=-2.34!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 145:sc= 0 (180deg=-0.0641) USER MOD Single : A 11 GLN : amide:sc= -2.49! K(o=-2.5!,f=-1.3) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -134:sc= 0.879 (180deg=0.0367) USER MOD Single : A 14 HIS : no HD1:sc= -0.288 X(o=-0.29,f=-0.039) USER MOD Single : A 18 LYS NZ :NH3+ 143:sc= -0.404 (180deg=-1.04) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 84:sc= 0.19 USER MOD Single : A 31 SER OG : rot 31:sc= 0.476 USER MOD Single : A 32 CYS SG : rot 26:sc= 1.08 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.514 16.442 -15.815 1.00 0.00 N ATOM 2 CA ARG A 1 -2.554 16.365 -14.326 1.00 0.00 C ATOM 3 C ARG A 1 -1.359 15.560 -13.806 1.00 0.00 C ATOM 4 O ARG A 1 -0.381 15.363 -14.500 1.00 0.00 O ATOM 5 CB ARG A 1 -3.864 15.648 -14.001 1.00 0.00 C ATOM 6 CG ARG A 1 -3.867 14.268 -14.661 1.00 0.00 C ATOM 7 CD ARG A 1 -5.293 13.711 -14.675 1.00 0.00 C ATOM 8 NE ARG A 1 -5.127 12.232 -14.649 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.603 11.616 -15.674 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.459 12.244 -16.809 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.221 10.373 -15.563 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.485 16.456 -16.188 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.019 17.309 -16.105 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.011 15.614 -16.192 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.502 17.349 -13.860 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.978 15.547 -12.922 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.710 16.235 -14.357 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.483 14.339 -15.679 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.207 13.592 -14.118 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.862 14.060 -13.813 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.834 14.032 -15.565 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.423 11.700 -13.831 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.756 13.216 -16.895 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.050 11.763 -17.610 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.332 9.883 -14.675 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.812 9.892 -16.364 1.00 0.00 H new ATOM 27 N LYS A 2 -1.431 15.094 -12.589 1.00 0.00 N ATOM 28 CA LYS A 2 -0.299 14.302 -12.026 1.00 0.00 C ATOM 29 C LYS A 2 -0.755 13.544 -10.777 1.00 0.00 C ATOM 30 O LYS A 2 -0.547 12.354 -10.650 1.00 0.00 O ATOM 31 CB LYS A 2 0.768 15.336 -11.666 1.00 0.00 C ATOM 32 CG LYS A 2 2.026 14.621 -11.170 1.00 0.00 C ATOM 33 CD LYS A 2 3.003 14.439 -12.333 1.00 0.00 C ATOM 34 CE LYS A 2 4.438 14.458 -11.803 1.00 0.00 C ATOM 35 NZ LYS A 2 5.265 13.906 -12.913 1.00 0.00 N ATOM 0 H LYS A 2 -2.223 15.227 -11.960 1.00 0.00 H new ATOM 0 HA LYS A 2 0.076 13.559 -12.730 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.004 15.948 -12.536 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.392 16.009 -10.895 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.496 15.199 -10.374 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.763 13.651 -10.747 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.805 13.497 -12.844 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.864 15.234 -13.066 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.750 15.470 -11.544 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.534 13.854 -10.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.264 13.887 -12.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.950 12.940 -13.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.159 14.506 -13.756 1.00 0.00 H new ATOM 49 N GLY A 3 -1.377 14.224 -9.853 1.00 0.00 N ATOM 50 CA GLY A 3 -1.845 13.542 -8.612 1.00 0.00 C ATOM 51 C GLY A 3 -1.116 14.126 -7.402 1.00 0.00 C ATOM 52 O GLY A 3 -1.581 15.054 -6.773 1.00 0.00 O ATOM 0 H GLY A 3 -1.582 15.222 -9.903 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.921 13.670 -8.498 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.657 12.470 -8.681 1.00 0.00 H new ATOM 56 N HIS A 4 0.026 13.587 -7.069 1.00 0.00 N ATOM 57 CA HIS A 4 0.786 14.111 -5.899 1.00 0.00 C ATOM 58 C HIS A 4 0.000 13.868 -4.606 1.00 0.00 C ATOM 59 O HIS A 4 -0.471 14.791 -3.972 1.00 0.00 O ATOM 60 CB HIS A 4 0.935 15.610 -6.162 1.00 0.00 C ATOM 61 CG HIS A 4 2.328 16.047 -5.804 1.00 0.00 C ATOM 62 ND1 HIS A 4 2.671 16.443 -4.520 1.00 0.00 N ATOM 63 CD2 HIS A 4 3.476 16.155 -6.549 1.00 0.00 C ATOM 64 CE1 HIS A 4 3.977 16.769 -4.533 1.00 0.00 C ATOM 65 NE2 HIS A 4 4.516 16.611 -5.745 1.00 0.00 N ATOM 0 H HIS A 4 0.465 12.806 -7.557 1.00 0.00 H new ATOM 0 HA HIS A 4 1.752 13.620 -5.781 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.733 15.828 -7.211 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.206 16.167 -5.574 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.559 15.921 -7.600 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.523 17.116 -3.668 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.482 16.787 -6.022 1.00 0.00 H new ATOM 73 N PHE A 5 -0.143 12.633 -4.211 1.00 0.00 N ATOM 74 CA PHE A 5 -0.897 12.333 -2.959 1.00 0.00 C ATOM 75 C PHE A 5 0.073 12.008 -1.821 1.00 0.00 C ATOM 76 O PHE A 5 1.133 12.591 -1.710 1.00 0.00 O ATOM 77 CB PHE A 5 -1.756 11.114 -3.297 1.00 0.00 C ATOM 78 CG PHE A 5 -2.456 11.342 -4.615 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.603 12.143 -4.670 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.958 10.753 -5.783 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.252 12.354 -5.892 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.607 10.964 -7.006 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.754 11.765 -7.060 1.00 0.00 C ATOM 0 H PHE A 5 0.229 11.819 -4.700 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.501 13.178 -2.628 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.133 10.221 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.489 10.942 -2.509 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.987 12.598 -3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.073 10.136 -5.741 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.137 12.971 -5.934 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.223 10.509 -7.907 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.255 11.928 -8.003 1.00 0.00 H new ATOM 93 N SER A 6 -0.279 11.081 -0.973 1.00 0.00 N ATOM 94 CA SER A 6 0.623 10.720 0.157 1.00 0.00 C ATOM 95 C SER A 6 0.597 9.207 0.395 1.00 0.00 C ATOM 96 O SER A 6 -0.424 8.565 0.257 1.00 0.00 O ATOM 97 CB SER A 6 0.059 11.462 1.367 1.00 0.00 C ATOM 98 OG SER A 6 1.113 12.142 2.036 1.00 0.00 O ATOM 0 H SER A 6 -1.153 10.557 -1.014 1.00 0.00 H new ATOM 0 HA SER A 6 1.660 10.992 -0.041 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.703 12.173 1.049 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.424 10.759 2.046 1.00 0.00 H new ATOM 0 HG SER A 6 0.753 12.620 2.812 1.00 0.00 H new ATOM 104 N ARG A 7 1.714 8.634 0.751 1.00 0.00 N ATOM 105 CA ARG A 7 1.751 7.164 0.998 1.00 0.00 C ATOM 106 C ARG A 7 1.568 6.876 2.491 1.00 0.00 C ATOM 107 O ARG A 7 2.061 7.594 3.337 1.00 0.00 O ATOM 108 CB ARG A 7 3.137 6.718 0.531 1.00 0.00 C ATOM 109 CG ARG A 7 3.316 7.071 -0.947 1.00 0.00 C ATOM 110 CD ARG A 7 3.281 5.792 -1.787 1.00 0.00 C ATOM 111 NE ARG A 7 4.593 5.758 -2.490 1.00 0.00 N ATOM 112 CZ ARG A 7 5.582 5.068 -1.994 1.00 0.00 C ATOM 113 NH1 ARG A 7 5.428 3.797 -1.736 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.727 5.647 -1.754 1.00 0.00 N ATOM 0 H ARG A 7 2.602 9.119 0.881 1.00 0.00 H new ATOM 0 HA ARG A 7 0.956 6.636 0.472 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.908 7.205 1.128 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.253 5.644 0.676 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.526 7.751 -1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.263 7.590 -1.095 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.146 4.911 -1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.453 5.808 -2.496 1.00 0.00 H new ATOM 0 HE ARG A 7 4.718 6.275 -3.360 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.534 3.343 -1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.202 3.258 -1.348 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.848 6.640 -1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.500 5.107 -1.366 1.00 0.00 H new ATOM 128 N CYS A 8 0.859 5.830 2.821 1.00 0.00 N ATOM 129 CA CYS A 8 0.641 5.498 4.258 1.00 0.00 C ATOM 130 C CYS A 8 1.958 5.065 4.909 1.00 0.00 C ATOM 131 O CYS A 8 2.721 4.318 4.329 1.00 0.00 O ATOM 132 CB CYS A 8 -0.358 4.341 4.249 1.00 0.00 C ATOM 133 SG CYS A 8 -1.785 4.769 5.277 1.00 0.00 S ATOM 0 H CYS A 8 0.421 5.191 2.157 1.00 0.00 H new ATOM 0 HA CYS A 8 0.273 6.352 4.827 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.680 4.133 3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.116 3.434 4.625 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.863 4.754 4.551 1.00 0.00 H new ATOM 138 N PRO A 9 2.177 5.553 6.100 1.00 0.00 N ATOM 139 CA PRO A 9 3.413 5.214 6.848 1.00 0.00 C ATOM 140 C PRO A 9 3.353 3.769 7.350 1.00 0.00 C ATOM 141 O PRO A 9 2.305 3.154 7.378 1.00 0.00 O ATOM 142 CB PRO A 9 3.406 6.198 8.015 1.00 0.00 C ATOM 143 CG PRO A 9 1.968 6.563 8.204 1.00 0.00 C ATOM 144 CD PRO A 9 1.303 6.456 6.855 1.00 0.00 C ATOM 0 HA PRO A 9 4.316 5.287 6.242 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.820 5.745 8.916 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.011 7.077 7.794 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.492 5.895 8.922 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.876 7.574 8.600 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.292 6.056 6.939 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.222 7.430 6.372 1.00 0.00 H new ATOM 152 N LYS A 10 4.469 3.222 7.747 1.00 0.00 N ATOM 153 CA LYS A 10 4.476 1.816 8.246 1.00 0.00 C ATOM 154 C LYS A 10 3.611 1.696 9.504 1.00 0.00 C ATOM 155 O LYS A 10 3.022 0.667 9.768 1.00 0.00 O ATOM 156 CB LYS A 10 5.940 1.520 8.574 1.00 0.00 C ATOM 157 CG LYS A 10 6.709 1.249 7.280 1.00 0.00 C ATOM 158 CD LYS A 10 8.016 2.044 7.287 1.00 0.00 C ATOM 159 CE LYS A 10 8.920 1.551 6.157 1.00 0.00 C ATOM 160 NZ LYS A 10 9.618 0.360 6.716 1.00 0.00 N ATOM 0 H LYS A 10 5.377 3.687 7.748 1.00 0.00 H new ATOM 0 HA LYS A 10 4.071 1.117 7.514 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.383 2.364 9.103 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.008 0.658 9.237 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.919 0.184 7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.104 1.532 6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.808 3.107 7.163 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.520 1.928 8.247 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.339 1.289 5.272 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.631 2.320 5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.757 -0.345 5.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.542 0.647 7.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.043 -0.054 7.477 1.00 0.00 H new ATOM 174 N GLN A 11 3.534 2.739 10.284 1.00 0.00 N ATOM 175 CA GLN A 11 2.713 2.684 11.527 1.00 0.00 C ATOM 176 C GLN A 11 1.228 2.548 11.179 1.00 0.00 C ATOM 177 O GLN A 11 0.427 2.132 11.993 1.00 0.00 O ATOM 178 CB GLN A 11 2.977 4.011 12.237 1.00 0.00 C ATOM 179 CG GLN A 11 2.269 5.142 11.488 1.00 0.00 C ATOM 180 CD GLN A 11 3.178 6.371 11.443 1.00 0.00 C ATOM 181 OE1 GLN A 11 2.772 7.454 11.813 1.00 0.00 O ATOM 182 NE2 GLN A 11 4.400 6.248 11.002 1.00 0.00 N ATOM 0 H GLN A 11 4.005 3.628 10.114 1.00 0.00 H new ATOM 0 HA GLN A 11 2.971 1.829 12.152 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.619 3.962 13.266 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.049 4.205 12.281 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.021 4.823 10.476 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.330 5.389 11.984 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.741 5.338 10.691 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.014 7.062 10.968 1.00 0.00 H new ATOM 191 N TYR A 12 0.852 2.894 9.978 1.00 0.00 N ATOM 192 CA TYR A 12 -0.582 2.782 9.589 1.00 0.00 C ATOM 193 C TYR A 12 -0.769 1.652 8.574 1.00 0.00 C ATOM 194 O TYR A 12 -1.846 1.447 8.049 1.00 0.00 O ATOM 195 CB TYR A 12 -0.931 4.132 8.962 1.00 0.00 C ATOM 196 CG TYR A 12 -1.645 4.985 9.981 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.839 4.534 10.559 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.114 6.226 10.351 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.500 5.324 11.507 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.775 7.015 11.300 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.968 6.564 11.877 1.00 0.00 C ATOM 202 OH TYR A 12 -3.620 7.343 12.812 1.00 0.00 O ATOM 0 H TYR A 12 1.474 3.248 9.251 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.223 2.552 10.440 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.025 4.633 8.622 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.563 3.987 8.086 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.249 3.577 10.273 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.195 6.575 9.905 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.420 4.976 11.953 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.364 7.972 11.587 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.117 8.172 12.956 1.00 0.00 H new ATOM 212 N LYS A 13 0.270 0.912 8.298 1.00 0.00 N ATOM 213 CA LYS A 13 0.146 -0.207 7.324 1.00 0.00 C ATOM 214 C LYS A 13 -0.252 -1.493 8.051 1.00 0.00 C ATOM 215 O LYS A 13 0.351 -2.531 7.875 1.00 0.00 O ATOM 216 CB LYS A 13 1.536 -0.351 6.702 1.00 0.00 C ATOM 217 CG LYS A 13 1.413 -0.385 5.177 1.00 0.00 C ATOM 218 CD LYS A 13 2.045 0.875 4.584 1.00 0.00 C ATOM 219 CE LYS A 13 3.413 0.531 3.991 1.00 0.00 C ATOM 220 NZ LYS A 13 4.149 1.825 3.946 1.00 0.00 N ATOM 0 H LYS A 13 1.197 1.034 8.705 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.618 -0.016 6.570 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.171 0.481 7.008 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.013 -1.264 7.059 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.907 -1.273 4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.364 -0.449 4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.397 1.291 3.813 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.153 1.638 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.937 -0.200 4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.314 0.098 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.610 1.930 3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.482 2.609 4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.870 1.840 4.695 1.00 0.00 H new ATOM 234 N HIS A 14 -1.275 -1.436 8.860 1.00 0.00 N ATOM 235 CA HIS A 14 -1.705 -2.660 9.592 1.00 0.00 C ATOM 236 C HIS A 14 -2.655 -3.461 8.710 1.00 0.00 C ATOM 237 O HIS A 14 -2.872 -4.638 8.915 1.00 0.00 O ATOM 238 CB HIS A 14 -2.426 -2.147 10.839 1.00 0.00 C ATOM 239 CG HIS A 14 -1.418 -1.867 11.920 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.678 -0.995 12.965 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.145 -2.336 12.130 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.587 -0.967 13.751 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.377 -1.766 13.288 1.00 0.00 N ATOM 0 H HIS A 14 -1.829 -0.599 9.045 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.872 -3.312 9.855 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.984 -1.241 10.603 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.150 -2.886 11.184 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.372 -3.039 11.494 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.501 -0.371 14.647 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.299 -1.925 13.695 1.00 0.00 H new ATOM 251 N TYR A 15 -3.195 -2.834 7.705 1.00 0.00 N ATOM 252 CA TYR A 15 -4.099 -3.562 6.779 1.00 0.00 C ATOM 253 C TYR A 15 -3.274 -4.136 5.622 1.00 0.00 C ATOM 254 O TYR A 15 -3.795 -4.770 4.727 1.00 0.00 O ATOM 255 CB TYR A 15 -5.102 -2.520 6.274 1.00 0.00 C ATOM 256 CG TYR A 15 -4.371 -1.292 5.786 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.530 -1.372 4.670 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.538 -0.070 6.451 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.857 -0.231 4.218 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.865 1.071 5.998 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.024 0.990 4.882 1.00 0.00 C ATOM 262 OH TYR A 15 -2.361 2.116 4.436 1.00 0.00 O ATOM 0 H TYR A 15 -3.049 -1.849 7.486 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.613 -4.394 7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.701 -2.941 5.467 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.791 -2.249 7.074 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.400 -2.314 4.158 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.186 -0.008 7.313 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.209 -0.293 3.357 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.995 2.013 6.509 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.637 2.891 4.969 1.00 0.00 H new ATOM 272 N CYS A 16 -1.979 -3.917 5.639 1.00 0.00 N ATOM 273 CA CYS A 16 -1.116 -4.450 4.546 1.00 0.00 C ATOM 274 C CYS A 16 0.343 -4.502 5.008 1.00 0.00 C ATOM 275 O CYS A 16 1.049 -3.514 4.976 1.00 0.00 O ATOM 276 CB CYS A 16 -1.276 -3.458 3.394 1.00 0.00 C ATOM 277 SG CYS A 16 -2.670 -3.960 2.355 1.00 0.00 S ATOM 0 H CYS A 16 -1.487 -3.393 6.363 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.396 -5.462 4.253 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.443 -2.454 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.362 -3.422 2.802 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.454 -5.153 1.886 1.00 0.00 H new ATOM 282 N ILE A 17 0.801 -5.646 5.438 1.00 0.00 N ATOM 283 CA ILE A 17 2.216 -5.753 5.900 1.00 0.00 C ATOM 284 C ILE A 17 3.171 -5.525 4.727 1.00 0.00 C ATOM 285 O ILE A 17 3.800 -4.490 4.616 1.00 0.00 O ATOM 286 CB ILE A 17 2.353 -7.178 6.434 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.602 -7.301 7.760 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.833 -7.500 6.656 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.021 -8.710 7.890 1.00 0.00 C ATOM 0 H ILE A 17 0.260 -6.509 5.490 1.00 0.00 H new ATOM 0 HA ILE A 17 2.460 -5.010 6.659 1.00 0.00 H new ATOM 0 HB ILE A 17 1.932 -7.878 5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.276 -7.096 8.592 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.803 -6.561 7.807 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.931 -8.517 7.037 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.370 -7.413 5.711 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.253 -6.800 7.378 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.486 -8.797 8.836 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.333 -8.898 7.065 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.829 -9.441 7.862 1.00 0.00 H new ATOM 301 N LYS A 18 3.285 -6.483 3.849 1.00 0.00 N ATOM 302 CA LYS A 18 4.198 -6.321 2.680 1.00 0.00 C ATOM 303 C LYS A 18 3.446 -5.685 1.509 1.00 0.00 C ATOM 304 O LYS A 18 3.444 -6.193 0.404 1.00 0.00 O ATOM 305 CB LYS A 18 4.650 -7.740 2.327 1.00 0.00 C ATOM 306 CG LYS A 18 3.451 -8.552 1.830 1.00 0.00 C ATOM 307 CD LYS A 18 3.789 -10.044 1.862 1.00 0.00 C ATOM 308 CE LYS A 18 4.331 -10.420 3.242 1.00 0.00 C ATOM 309 NZ LYS A 18 5.804 -10.552 3.053 1.00 0.00 N ATOM 0 H LYS A 18 2.786 -7.372 3.890 1.00 0.00 H new ATOM 0 HA LYS A 18 5.045 -5.671 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.423 -7.706 1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.090 -8.220 3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.581 -8.353 2.455 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.190 -8.250 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.900 -10.633 1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.528 -10.276 1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.095 -9.655 3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.893 -11.353 3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.296 -10.192 3.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.048 -11.553 2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.098 -10.003 2.220 1.00 0.00 H new ATOM 323 N GLY A 19 2.807 -4.571 1.743 1.00 0.00 N ATOM 324 CA GLY A 19 2.054 -3.896 0.649 1.00 0.00 C ATOM 325 C GLY A 19 2.075 -2.384 0.874 1.00 0.00 C ATOM 326 O GLY A 19 2.412 -1.909 1.941 1.00 0.00 O ATOM 0 H GLY A 19 2.774 -4.099 2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.499 -4.137 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.026 -4.257 0.624 1.00 0.00 H new ATOM 330 N ARG A 20 1.712 -1.621 -0.121 1.00 0.00 N ATOM 331 CA ARG A 20 1.708 -0.138 0.036 1.00 0.00 C ATOM 332 C ARG A 20 0.313 0.414 -0.273 1.00 0.00 C ATOM 333 O ARG A 20 -0.279 0.096 -1.285 1.00 0.00 O ATOM 334 CB ARG A 20 2.729 0.376 -0.979 1.00 0.00 C ATOM 335 CG ARG A 20 4.083 -0.290 -0.725 1.00 0.00 C ATOM 336 CD ARG A 20 5.207 0.709 -1.013 1.00 0.00 C ATOM 337 NE ARG A 20 6.286 -0.099 -1.645 1.00 0.00 N ATOM 338 CZ ARG A 20 7.090 0.451 -2.514 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.672 0.693 -3.726 1.00 0.00 N ATOM 340 NH2 ARG A 20 8.311 0.758 -2.172 1.00 0.00 N ATOM 0 H ARG A 20 1.418 -1.961 -1.037 1.00 0.00 H new ATOM 0 HA ARG A 20 1.959 0.173 1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.390 0.160 -1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.824 1.459 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.143 -0.633 0.308 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.192 -1.169 -1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.868 1.504 -1.677 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.556 1.186 -0.097 1.00 0.00 H new ATOM 0 HE ARG A 20 6.397 -1.083 -1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.718 0.452 -3.994 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.300 1.123 -4.406 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.638 0.568 -1.225 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.938 1.188 -2.852 1.00 0.00 H new ATOM 354 N CYS A 21 -0.216 1.234 0.592 1.00 0.00 N ATOM 355 CA CYS A 21 -1.573 1.801 0.347 1.00 0.00 C ATOM 356 C CYS A 21 -1.503 3.325 0.234 1.00 0.00 C ATOM 357 O CYS A 21 -0.963 3.997 1.090 1.00 0.00 O ATOM 358 CB CYS A 21 -2.398 1.391 1.568 1.00 0.00 C ATOM 359 SG CYS A 21 -3.955 2.314 1.588 1.00 0.00 S ATOM 0 H CYS A 21 0.232 1.536 1.457 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.009 1.437 -0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.599 0.320 1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.836 1.587 2.481 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.175 2.820 0.411 1.00 0.00 H new ATOM 364 N ARG A 22 -2.050 3.876 -0.815 1.00 0.00 N ATOM 365 CA ARG A 22 -2.020 5.356 -0.982 1.00 0.00 C ATOM 366 C ARG A 22 -3.314 5.971 -0.441 1.00 0.00 C ATOM 367 O ARG A 22 -4.389 5.437 -0.627 1.00 0.00 O ATOM 368 CB ARG A 22 -1.909 5.581 -2.490 1.00 0.00 C ATOM 369 CG ARG A 22 -1.699 7.069 -2.771 1.00 0.00 C ATOM 370 CD ARG A 22 -3.031 7.705 -3.171 1.00 0.00 C ATOM 371 NE ARG A 22 -2.970 7.827 -4.653 1.00 0.00 N ATOM 372 CZ ARG A 22 -3.691 7.040 -5.403 1.00 0.00 C ATOM 373 NH1 ARG A 22 -4.886 6.684 -5.015 1.00 0.00 N ATOM 374 NH2 ARG A 22 -3.220 6.611 -6.541 1.00 0.00 N ATOM 0 H ARG A 22 -2.517 3.364 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.195 5.819 -0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.078 5.003 -2.894 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.813 5.230 -2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.298 7.564 -1.886 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.967 7.200 -3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.873 7.086 -2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.160 8.679 -2.700 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.364 8.526 -5.082 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.255 7.021 -4.126 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.450 6.069 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.287 6.891 -6.845 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.784 5.996 -7.127 1.00 0.00 H new ATOM 388 N PHE A 23 -3.221 7.086 0.229 1.00 0.00 N ATOM 389 CA PHE A 23 -4.452 7.725 0.780 1.00 0.00 C ATOM 390 C PHE A 23 -4.661 9.104 0.149 1.00 0.00 C ATOM 391 O PHE A 23 -3.913 10.030 0.395 1.00 0.00 O ATOM 392 CB PHE A 23 -4.195 7.857 2.281 1.00 0.00 C ATOM 393 CG PHE A 23 -5.515 7.899 3.014 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.461 8.880 2.695 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.792 6.957 4.012 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.684 8.920 3.375 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.016 6.997 4.691 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.962 7.978 4.373 1.00 0.00 C ATOM 0 H PHE A 23 -2.350 7.582 0.419 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.348 7.140 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.597 7.017 2.634 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.624 8.763 2.485 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.247 9.606 1.924 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.062 6.200 4.258 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.413 9.678 3.130 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.230 6.270 5.461 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.906 8.008 4.897 1.00 0.00 H new ATOM 408 N VAL A 24 -5.672 9.249 -0.664 1.00 0.00 N ATOM 409 CA VAL A 24 -5.925 10.569 -1.308 1.00 0.00 C ATOM 410 C VAL A 24 -6.683 11.490 -0.348 1.00 0.00 C ATOM 411 O VAL A 24 -7.805 11.212 0.039 1.00 0.00 O ATOM 412 CB VAL A 24 -6.779 10.255 -2.534 1.00 0.00 C ATOM 413 CG1 VAL A 24 -7.104 11.553 -3.277 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.009 9.316 -3.464 1.00 0.00 C ATOM 0 H VAL A 24 -6.333 8.512 -0.910 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.001 11.081 -1.576 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.705 9.776 -2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.714 11.328 -4.152 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.652 12.224 -2.615 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.178 12.033 -3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.618 9.091 -4.340 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.083 9.796 -3.780 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.777 8.391 -2.936 1.00 0.00 H new ATOM 424 N VAL A 25 -6.076 12.584 0.035 1.00 0.00 N ATOM 425 CA VAL A 25 -6.749 13.531 0.971 1.00 0.00 C ATOM 426 C VAL A 25 -7.767 14.390 0.214 1.00 0.00 C ATOM 427 O VAL A 25 -8.955 14.316 0.461 1.00 0.00 O ATOM 428 CB VAL A 25 -5.623 14.402 1.528 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.161 15.269 2.667 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.501 13.505 2.055 1.00 0.00 C ATOM 0 H VAL A 25 -5.141 12.862 -0.262 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.295 13.014 1.760 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.236 15.045 0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.357 15.889 3.063 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.961 15.907 2.292 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.549 14.629 3.459 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.697 14.124 2.453 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.889 12.863 2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.116 12.888 1.243 1.00 0.00 H new ATOM 440 N ALA A 26 -7.313 15.201 -0.708 1.00 0.00 N ATOM 441 CA ALA A 26 -8.262 16.057 -1.480 1.00 0.00 C ATOM 442 C ALA A 26 -9.497 15.237 -1.857 1.00 0.00 C ATOM 443 O ALA A 26 -10.620 15.641 -1.634 1.00 0.00 O ATOM 444 CB ALA A 26 -7.491 16.478 -2.732 1.00 0.00 C ATOM 0 H ALA A 26 -6.330 15.307 -0.958 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.606 16.921 -0.912 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.124 17.112 -3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.598 17.031 -2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.201 15.591 -3.296 1.00 0.00 H new ATOM 450 N GLU A 27 -9.288 14.076 -2.409 1.00 0.00 N ATOM 451 CA GLU A 27 -10.436 13.205 -2.784 1.00 0.00 C ATOM 452 C GLU A 27 -10.447 11.978 -1.871 1.00 0.00 C ATOM 453 O GLU A 27 -9.826 10.977 -2.164 1.00 0.00 O ATOM 454 CB GLU A 27 -10.176 12.798 -4.236 1.00 0.00 C ATOM 455 CG GLU A 27 -11.339 13.265 -5.113 1.00 0.00 C ATOM 456 CD GLU A 27 -10.790 13.993 -6.342 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.653 13.733 -6.701 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.516 14.796 -6.904 1.00 0.00 O ATOM 0 H GLU A 27 -8.367 13.691 -2.618 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.400 13.704 -2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.243 13.238 -4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.065 11.716 -4.307 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.941 12.411 -5.422 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.993 13.928 -4.546 1.00 0.00 H new ATOM 465 N GLN A 28 -11.133 12.065 -0.760 1.00 0.00 N ATOM 466 CA GLN A 28 -11.182 10.919 0.200 1.00 0.00 C ATOM 467 C GLN A 28 -11.181 9.580 -0.542 1.00 0.00 C ATOM 468 O GLN A 28 -12.218 9.055 -0.896 1.00 0.00 O ATOM 469 CB GLN A 28 -12.491 11.102 0.969 1.00 0.00 C ATOM 470 CG GLN A 28 -12.455 10.259 2.246 1.00 0.00 C ATOM 471 CD GLN A 28 -13.859 9.733 2.550 1.00 0.00 C ATOM 472 OE1 GLN A 28 -14.066 8.539 2.638 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.838 10.579 2.717 1.00 0.00 N ATOM 0 H GLN A 28 -11.665 12.887 -0.474 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.313 10.907 0.858 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.635 12.153 1.218 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.335 10.804 0.347 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.762 9.427 2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.091 10.859 3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.664 11.581 2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.777 10.238 2.921 1.00 0.00 H new ATOM 482 N THR A 29 -10.024 9.022 -0.777 1.00 0.00 N ATOM 483 CA THR A 29 -9.962 7.715 -1.495 1.00 0.00 C ATOM 484 C THR A 29 -8.762 6.897 -1.009 1.00 0.00 C ATOM 485 O THR A 29 -7.693 6.958 -1.583 1.00 0.00 O ATOM 486 CB THR A 29 -9.805 8.077 -2.973 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.023 8.624 -3.458 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.453 6.821 -3.773 1.00 0.00 C ATOM 0 H THR A 29 -9.122 9.412 -0.504 1.00 0.00 H new ATOM 0 HA THR A 29 -10.850 7.107 -1.319 1.00 0.00 H new ATOM 0 HB THR A 29 -9.007 8.812 -3.084 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.061 9.579 -3.243 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.341 7.080 -4.826 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.518 6.403 -3.401 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.249 6.084 -3.663 1.00 0.00 H new ATOM 496 N PRO A 30 -8.987 6.156 0.043 1.00 0.00 N ATOM 497 CA PRO A 30 -7.918 5.312 0.625 1.00 0.00 C ATOM 498 C PRO A 30 -7.728 4.037 -0.206 1.00 0.00 C ATOM 499 O PRO A 30 -8.397 3.045 0.003 1.00 0.00 O ATOM 500 CB PRO A 30 -8.450 4.973 2.013 1.00 0.00 C ATOM 501 CG PRO A 30 -9.940 5.084 1.906 1.00 0.00 C ATOM 502 CD PRO A 30 -10.247 6.044 0.783 1.00 0.00 C ATOM 0 HA PRO A 30 -6.948 5.808 0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.151 3.969 2.314 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.058 5.660 2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.383 4.108 1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.365 5.443 2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.049 5.668 0.147 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.570 7.012 1.165 1.00 0.00 H new ATOM 510 N SER A 31 -6.820 4.053 -1.143 1.00 0.00 N ATOM 511 CA SER A 31 -6.589 2.839 -1.979 1.00 0.00 C ATOM 512 C SER A 31 -5.468 1.990 -1.372 1.00 0.00 C ATOM 513 O SER A 31 -4.372 2.462 -1.151 1.00 0.00 O ATOM 514 CB SER A 31 -6.175 3.374 -3.349 1.00 0.00 C ATOM 515 OG SER A 31 -5.021 4.191 -3.205 1.00 0.00 O ATOM 0 H SER A 31 -6.228 4.853 -1.366 1.00 0.00 H new ATOM 0 HA SER A 31 -7.473 2.204 -2.042 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.967 2.547 -4.027 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.990 3.949 -3.789 1.00 0.00 H new ATOM 0 HG SER A 31 -4.484 3.868 -2.452 1.00 0.00 H new ATOM 521 N CYS A 32 -5.736 0.743 -1.097 1.00 0.00 N ATOM 522 CA CYS A 32 -4.682 -0.128 -0.499 1.00 0.00 C ATOM 523 C CYS A 32 -4.143 -1.110 -1.543 1.00 0.00 C ATOM 524 O CYS A 32 -4.890 -1.815 -2.193 1.00 0.00 O ATOM 525 CB CYS A 32 -5.382 -0.876 0.636 1.00 0.00 C ATOM 526 SG CYS A 32 -6.651 -1.969 -0.052 1.00 0.00 S ATOM 0 H CYS A 32 -6.635 0.290 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.828 0.447 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.656 -1.457 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.835 -0.166 1.328 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.338 -2.282 -1.274 1.00 0.00 H new ATOM 531 N VAL A 33 -2.849 -1.160 -1.705 1.00 0.00 N ATOM 532 CA VAL A 33 -2.254 -2.095 -2.702 1.00 0.00 C ATOM 533 C VAL A 33 -1.204 -2.984 -2.029 1.00 0.00 C ATOM 534 O VAL A 33 -0.673 -2.655 -0.987 1.00 0.00 O ATOM 535 CB VAL A 33 -1.600 -1.194 -3.749 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.033 -2.055 -4.879 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.648 -0.235 -4.320 1.00 0.00 C ATOM 0 H VAL A 33 -2.177 -0.592 -1.189 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.998 -2.758 -3.143 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.795 -0.623 -3.286 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.566 -1.413 -5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.289 -2.742 -4.475 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.839 -2.624 -5.342 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.184 0.409 -5.067 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.451 -0.808 -4.783 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.056 0.378 -3.517 1.00 0.00 H new ATOM 547 N CYS A 34 -0.904 -4.111 -2.615 1.00 0.00 N ATOM 548 CA CYS A 34 0.108 -5.022 -2.005 1.00 0.00 C ATOM 549 C CYS A 34 1.212 -5.345 -3.017 1.00 0.00 C ATOM 550 O CYS A 34 1.028 -5.215 -4.211 1.00 0.00 O ATOM 551 CB CYS A 34 -0.667 -6.289 -1.637 1.00 0.00 C ATOM 552 SG CYS A 34 -2.213 -5.839 -0.809 1.00 0.00 S ATOM 0 H CYS A 34 -1.315 -4.441 -3.488 1.00 0.00 H new ATOM 0 HA CYS A 34 0.594 -4.574 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.879 -6.871 -2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.063 -6.919 -0.984 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.453 -6.683 0.150 1.00 0.00 H new ATOM 557 N ASP A 35 2.356 -5.767 -2.551 1.00 0.00 N ATOM 558 CA ASP A 35 3.467 -6.099 -3.490 1.00 0.00 C ATOM 559 C ASP A 35 2.984 -7.087 -4.554 1.00 0.00 C ATOM 560 O ASP A 35 2.578 -8.191 -4.251 1.00 0.00 O ATOM 561 CB ASP A 35 4.545 -6.738 -2.615 1.00 0.00 C ATOM 562 CG ASP A 35 5.890 -6.060 -2.886 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.955 -5.268 -3.811 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.831 -6.346 -2.164 1.00 0.00 O ATOM 0 H ASP A 35 2.570 -5.896 -1.562 1.00 0.00 H new ATOM 0 HA ASP A 35 3.838 -5.221 -4.019 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.281 -6.638 -1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.614 -7.805 -2.826 1.00 0.00 H new ATOM 569 N GLU A 36 3.025 -6.701 -5.800 1.00 0.00 N ATOM 570 CA GLU A 36 2.569 -7.619 -6.883 1.00 0.00 C ATOM 571 C GLU A 36 3.080 -9.039 -6.624 1.00 0.00 C ATOM 572 O GLU A 36 2.375 -10.009 -6.823 1.00 0.00 O ATOM 573 CB GLU A 36 3.183 -7.055 -8.164 1.00 0.00 C ATOM 574 CG GLU A 36 2.510 -5.727 -8.515 1.00 0.00 C ATOM 575 CD GLU A 36 1.139 -5.996 -9.136 1.00 0.00 C ATOM 576 OE1 GLU A 36 0.756 -7.153 -9.198 1.00 0.00 O ATOM 577 OE2 GLU A 36 0.495 -5.041 -9.538 1.00 0.00 O ATOM 0 H GLU A 36 3.355 -5.789 -6.115 1.00 0.00 H new ATOM 0 HA GLU A 36 1.482 -7.679 -6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.255 -6.907 -8.031 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.058 -7.765 -8.982 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.401 -5.115 -7.620 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.132 -5.165 -9.212 1.00 0.00 H new ATOM 584 N GLY A 37 4.302 -9.170 -6.186 1.00 0.00 N ATOM 585 CA GLY A 37 4.858 -10.526 -5.919 1.00 0.00 C ATOM 586 C GLY A 37 4.574 -10.927 -4.469 1.00 0.00 C ATOM 587 O GLY A 37 5.447 -11.391 -3.762 1.00 0.00 O ATOM 0 H GLY A 37 4.940 -8.396 -6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.414 -11.252 -6.600 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.932 -10.531 -6.104 1.00 0.00 H new ATOM 591 N TYR A 38 3.362 -10.754 -4.019 1.00 0.00 N ATOM 592 CA TYR A 38 3.030 -11.130 -2.614 1.00 0.00 C ATOM 593 C TYR A 38 1.844 -12.104 -2.590 1.00 0.00 C ATOM 594 O TYR A 38 1.222 -12.364 -3.601 1.00 0.00 O ATOM 595 CB TYR A 38 2.695 -9.800 -1.914 1.00 0.00 C ATOM 596 CG TYR A 38 1.205 -9.532 -1.944 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.523 -9.474 -3.166 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.507 -9.341 -0.745 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.855 -9.226 -3.188 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.870 -9.093 -0.768 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.551 -9.035 -1.989 1.00 0.00 C ATOM 602 OH TYR A 38 -2.909 -8.791 -2.012 1.00 0.00 O ATOM 0 H TYR A 38 2.588 -10.370 -4.561 1.00 0.00 H new ATOM 0 HA TYR A 38 3.849 -11.643 -2.111 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.042 -9.831 -0.881 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.225 -8.983 -2.404 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.060 -9.621 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.032 -9.385 0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.381 -9.182 -4.130 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.407 -8.946 0.157 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.085 -7.887 -1.676 1.00 0.00 H new ATOM 612 N ILE A 39 1.528 -12.644 -1.445 1.00 0.00 N ATOM 613 CA ILE A 39 0.386 -13.601 -1.359 1.00 0.00 C ATOM 614 C ILE A 39 -0.317 -13.466 -0.005 1.00 0.00 C ATOM 615 O ILE A 39 0.315 -13.291 1.018 1.00 0.00 O ATOM 616 CB ILE A 39 1.018 -14.986 -1.501 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.398 -15.226 -2.963 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.020 -16.054 -1.052 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.132 -16.564 -3.085 1.00 0.00 C ATOM 0 H ILE A 39 2.011 -12.465 -0.565 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.366 -13.417 -2.126 1.00 0.00 H new ATOM 0 HB ILE A 39 1.911 -15.041 -0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.504 -15.231 -3.586 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.033 -14.416 -3.323 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.472 -17.040 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.250 -15.885 -0.010 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.875 -15.999 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.403 -16.736 -4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.034 -16.541 -2.474 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.482 -17.368 -2.742 1.00 0.00 H new ATOM 631 N GLY A 40 -1.620 -13.550 0.010 1.00 0.00 N ATOM 632 CA GLY A 40 -2.359 -13.430 1.298 1.00 0.00 C ATOM 633 C GLY A 40 -3.305 -12.229 1.237 1.00 0.00 C ATOM 634 O GLY A 40 -3.148 -11.344 0.419 1.00 0.00 O ATOM 0 H GLY A 40 -2.204 -13.696 -0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.924 -14.342 1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.656 -13.311 2.122 1.00 0.00 H new ATOM 638 N ALA A 41 -4.287 -12.192 2.096 1.00 0.00 N ATOM 639 CA ALA A 41 -5.243 -11.048 2.089 1.00 0.00 C ATOM 640 C ALA A 41 -4.649 -9.857 2.846 1.00 0.00 C ATOM 641 O ALA A 41 -4.780 -8.720 2.436 1.00 0.00 O ATOM 642 CB ALA A 41 -6.490 -11.569 2.804 1.00 0.00 C ATOM 0 H ALA A 41 -4.469 -12.905 2.803 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.466 -10.703 1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.244 -10.783 2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.887 -12.428 2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.229 -11.868 3.819 1.00 0.00 H new ATOM 648 N ARG A 42 -3.995 -10.109 3.946 1.00 0.00 N ATOM 649 CA ARG A 42 -3.391 -8.990 4.727 1.00 0.00 C ATOM 650 C ARG A 42 -1.934 -8.779 4.305 1.00 0.00 C ATOM 651 O ARG A 42 -1.199 -8.039 4.927 1.00 0.00 O ATOM 652 CB ARG A 42 -3.470 -9.436 6.186 1.00 0.00 C ATOM 653 CG ARG A 42 -4.576 -8.657 6.899 1.00 0.00 C ATOM 654 CD ARG A 42 -5.934 -9.280 6.569 1.00 0.00 C ATOM 655 NE ARG A 42 -6.805 -8.937 7.726 1.00 0.00 N ATOM 656 CZ ARG A 42 -8.102 -8.918 7.582 1.00 0.00 C ATOM 657 NH1 ARG A 42 -8.653 -9.498 6.552 1.00 0.00 N ATOM 658 NH2 ARG A 42 -8.847 -8.317 8.469 1.00 0.00 N ATOM 0 H ARG A 42 -3.852 -11.040 4.338 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.909 -8.045 4.564 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.672 -10.506 6.240 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.514 -9.266 6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.409 -8.672 7.976 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.558 -7.612 6.588 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.337 -8.879 5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.853 -10.360 6.442 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.389 -8.717 8.631 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.070 -9.967 5.858 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.667 -9.483 6.440 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.416 -7.863 9.274 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.861 -8.302 8.357 1.00 0.00 H new ATOM 672 N CYS A 43 -1.514 -9.425 3.251 1.00 0.00 N ATOM 673 CA CYS A 43 -0.105 -9.264 2.783 1.00 0.00 C ATOM 674 C CYS A 43 0.858 -9.896 3.792 1.00 0.00 C ATOM 675 O CYS A 43 1.839 -9.299 4.185 1.00 0.00 O ATOM 676 CB CYS A 43 0.134 -7.751 2.695 1.00 0.00 C ATOM 677 SG CYS A 43 -1.325 -6.926 2.007 1.00 0.00 S ATOM 0 H CYS A 43 -2.086 -10.058 2.692 1.00 0.00 H new ATOM 0 HA CYS A 43 0.062 -9.753 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.353 -7.352 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.004 -7.549 2.070 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.036 -6.437 0.838 1.00 0.00 H new ATOM 682 N GLU A 44 0.583 -11.099 4.217 1.00 0.00 N ATOM 683 CA GLU A 44 1.482 -11.762 5.205 1.00 0.00 C ATOM 684 C GLU A 44 2.346 -12.823 4.517 1.00 0.00 C ATOM 685 O GLU A 44 3.356 -13.249 5.042 1.00 0.00 O ATOM 686 CB GLU A 44 0.541 -12.414 6.219 1.00 0.00 C ATOM 687 CG GLU A 44 1.362 -13.061 7.335 1.00 0.00 C ATOM 688 CD GLU A 44 0.621 -14.289 7.867 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.538 -14.150 8.222 1.00 0.00 O ATOM 690 OE2 GLU A 44 1.225 -15.348 7.910 1.00 0.00 O ATOM 0 H GLU A 44 -0.223 -11.651 3.924 1.00 0.00 H new ATOM 0 HA GLU A 44 2.167 -11.056 5.675 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.135 -11.667 6.636 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.078 -13.164 5.727 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.343 -13.350 6.958 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.528 -12.346 8.141 1.00 0.00 H new ATOM 697 N ARG A 45 1.960 -13.256 3.348 1.00 0.00 N ATOM 698 CA ARG A 45 2.764 -14.292 2.637 1.00 0.00 C ATOM 699 C ARG A 45 3.624 -13.643 1.547 1.00 0.00 C ATOM 700 O ARG A 45 3.319 -12.575 1.057 1.00 0.00 O ATOM 701 CB ARG A 45 1.734 -15.236 2.018 1.00 0.00 C ATOM 702 CG ARG A 45 2.172 -16.685 2.237 1.00 0.00 C ATOM 703 CD ARG A 45 2.200 -16.989 3.737 1.00 0.00 C ATOM 704 NE ARG A 45 1.568 -18.330 3.869 1.00 0.00 N ATOM 705 CZ ARG A 45 2.064 -19.206 4.699 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.356 -18.854 5.922 1.00 0.00 N ATOM 707 NH2 ARG A 45 2.266 -20.434 4.308 1.00 0.00 N ATOM 0 H ARG A 45 1.125 -12.939 2.855 1.00 0.00 H new ATOM 0 HA ARG A 45 3.446 -14.816 3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.755 -15.069 2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.633 -15.033 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.486 -17.364 1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.159 -16.847 1.804 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.221 -16.994 4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.651 -16.236 4.303 1.00 0.00 H new ATOM 0 HE ARG A 45 0.747 -18.564 3.311 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.196 -17.894 6.228 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.744 -19.539 6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.036 -20.710 3.353 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.654 -21.119 4.957 1.00 0.00 H new ATOM 721 N VAL A 46 4.698 -14.280 1.166 1.00 0.00 N ATOM 722 CA VAL A 46 5.577 -13.696 0.110 1.00 0.00 C ATOM 723 C VAL A 46 5.576 -14.586 -1.137 1.00 0.00 C ATOM 724 O VAL A 46 5.428 -15.788 -1.055 1.00 0.00 O ATOM 725 CB VAL A 46 6.971 -13.655 0.739 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.370 -15.059 1.192 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.980 -13.147 -0.294 1.00 0.00 C ATOM 0 H VAL A 46 5.005 -15.178 1.539 1.00 0.00 H new ATOM 0 HA VAL A 46 5.241 -12.709 -0.208 1.00 0.00 H new ATOM 0 HB VAL A 46 6.961 -12.986 1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.363 -15.028 1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.652 -15.422 1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.380 -15.729 0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.974 -13.117 0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.989 -13.817 -1.154 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.697 -12.145 -0.617 1.00 0.00 H new ATOM 737 N ASP A 47 5.738 -14.001 -2.294 1.00 0.00 N ATOM 738 CA ASP A 47 5.745 -14.812 -3.547 1.00 0.00 C ATOM 739 C ASP A 47 7.177 -15.204 -3.922 1.00 0.00 C ATOM 740 O ASP A 47 7.534 -16.365 -3.917 1.00 0.00 O ATOM 741 CB ASP A 47 5.144 -13.897 -4.614 1.00 0.00 C ATOM 742 CG ASP A 47 4.675 -14.737 -5.803 1.00 0.00 C ATOM 743 OD1 ASP A 47 3.650 -15.388 -5.676 1.00 0.00 O ATOM 744 OD2 ASP A 47 5.347 -14.716 -6.821 1.00 0.00 O ATOM 0 H ASP A 47 5.866 -12.998 -2.426 1.00 0.00 H new ATOM 0 HA ASP A 47 5.183 -15.739 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.306 -13.337 -4.198 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.884 -13.167 -4.941 1.00 0.00 H new ATOM 749 N LEU A 48 8.002 -14.244 -4.249 1.00 0.00 N ATOM 750 CA LEU A 48 9.410 -14.568 -4.624 1.00 0.00 C ATOM 751 C LEU A 48 10.367 -14.150 -3.504 1.00 0.00 C ATOM 752 O LEU A 48 9.984 -13.486 -2.562 1.00 0.00 O ATOM 753 CB LEU A 48 9.688 -13.762 -5.896 1.00 0.00 C ATOM 754 CG LEU A 48 9.451 -14.646 -7.122 1.00 0.00 C ATOM 755 CD1 LEU A 48 8.683 -13.853 -8.181 1.00 0.00 C ATOM 756 CD2 LEU A 48 10.798 -15.091 -7.698 1.00 0.00 C ATOM 0 H LEU A 48 7.763 -13.253 -4.273 1.00 0.00 H new ATOM 0 HA LEU A 48 9.554 -15.637 -4.784 1.00 0.00 H new ATOM 0 HB2 LEU A 48 9.039 -12.887 -5.934 1.00 0.00 H new ATOM 0 HB3 LEU A 48 10.715 -13.397 -5.891 1.00 0.00 H new ATOM 0 HG LEU A 48 8.872 -15.522 -6.831 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.514 -14.482 -9.055 1.00 0.00 H new ATOM 0 HD12 LEU A 48 7.724 -13.534 -7.772 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.263 -12.977 -8.471 1.00 0.00 H new ATOM 0 HD21 LEU A 48 10.630 -15.721 -8.572 1.00 0.00 H new ATOM 0 HD22 LEU A 48 11.377 -14.214 -7.989 1.00 0.00 H new ATOM 0 HD23 LEU A 48 11.348 -15.655 -6.944 1.00 0.00 H new ATOM 768 N PHE A 49 11.611 -14.536 -3.599 1.00 0.00 N ATOM 769 CA PHE A 49 12.591 -14.163 -2.539 1.00 0.00 C ATOM 770 C PHE A 49 13.162 -12.768 -2.809 1.00 0.00 C ATOM 771 O PHE A 49 13.070 -11.880 -1.985 1.00 0.00 O ATOM 772 CB PHE A 49 13.693 -15.220 -2.630 1.00 0.00 C ATOM 773 CG PHE A 49 13.658 -16.091 -1.396 1.00 0.00 C ATOM 774 CD1 PHE A 49 13.924 -15.535 -0.139 1.00 0.00 C ATOM 775 CD2 PHE A 49 13.359 -17.454 -1.510 1.00 0.00 C ATOM 776 CE1 PHE A 49 13.892 -16.342 1.004 1.00 0.00 C ATOM 777 CE2 PHE A 49 13.326 -18.261 -0.368 1.00 0.00 C ATOM 778 CZ PHE A 49 13.593 -17.705 0.890 1.00 0.00 C ATOM 0 H PHE A 49 11.991 -15.093 -4.364 1.00 0.00 H new ATOM 0 HA PHE A 49 12.135 -14.131 -1.549 1.00 0.00 H new ATOM 0 HB2 PHE A 49 13.554 -15.830 -3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 49 14.667 -14.739 -2.721 1.00 0.00 H new ATOM 0 HD1 PHE A 49 14.154 -14.483 -0.051 1.00 0.00 H new ATOM 0 HD2 PHE A 49 13.154 -17.882 -2.480 1.00 0.00 H new ATOM 0 HE1 PHE A 49 14.098 -15.913 1.974 1.00 0.00 H new ATOM 0 HE2 PHE A 49 13.095 -19.312 -0.456 1.00 0.00 H new ATOM 0 HZ PHE A 49 13.568 -18.328 1.772 1.00 0.00 H new ATOM 788 N TYR A 50 13.753 -12.568 -3.956 1.00 0.00 N ATOM 789 CA TYR A 50 14.329 -11.229 -4.273 1.00 0.00 C ATOM 790 C TYR A 50 13.249 -10.311 -4.851 1.00 0.00 C ATOM 791 O TYR A 50 12.797 -9.435 -4.131 1.00 0.00 O ATOM 792 CB TYR A 50 15.414 -11.502 -5.317 1.00 0.00 C ATOM 793 CG TYR A 50 16.160 -10.223 -5.614 1.00 0.00 C ATOM 794 CD1 TYR A 50 15.557 -9.225 -6.388 1.00 0.00 C ATOM 795 CD2 TYR A 50 17.454 -10.035 -5.116 1.00 0.00 C ATOM 796 CE1 TYR A 50 16.247 -8.038 -6.664 1.00 0.00 C ATOM 797 CE2 TYR A 50 18.145 -8.849 -5.391 1.00 0.00 C ATOM 798 CZ TYR A 50 17.542 -7.851 -6.164 1.00 0.00 C ATOM 799 OH TYR A 50 18.223 -6.681 -6.436 1.00 0.00 O ATOM 800 OXT TYR A 50 12.891 -10.499 -6.002 1.00 0.00 O ATOM 0 H TYR A 50 13.862 -13.272 -4.686 1.00 0.00 H new ATOM 0 HA TYR A 50 14.728 -10.732 -3.389 1.00 0.00 H new ATOM 0 HB2 TYR A 50 16.104 -12.261 -4.950 1.00 0.00 H new ATOM 0 HB3 TYR A 50 14.965 -11.894 -6.230 1.00 0.00 H new ATOM 0 HD1 TYR A 50 14.558 -9.370 -6.773 1.00 0.00 H new ATOM 0 HD2 TYR A 50 17.920 -10.805 -4.519 1.00 0.00 H new ATOM 0 HE1 TYR A 50 15.781 -7.268 -7.261 1.00 0.00 H new ATOM 0 HE2 TYR A 50 19.144 -8.704 -5.006 1.00 0.00 H new ATOM 0 HH TYR A 50 19.107 -6.712 -6.014 1.00 0.00 H new TER 810 TYR A 50