USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=14 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 -61:sc= -1.6 USER MOD Set 1.2: A 34 CYS SG : rot -99:sc= 0.875 USER MOD Set 1.3: A 38 TYR OH : rot -113:sc= 0.137 USER MOD Set 1.4: A 43 CYS SG : rot -73:sc= -0.203! USER MOD Set 2.1: A 8 CYS SG : rot 150:sc= -1.98! USER MOD Set 2.2: A 15 TYR OH : rot 130:sc= -1.87! USER MOD Set 2.3: A 21 CYS SG : rot 18:sc= -0.764 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=-0.0084) 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= -1.27 K(o=-1.3,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.586 (180deg=-1.11) USER MOD Single : A 28 GLN : amide:sc= -0.0318 K(o=-0.032,f=-1.7!) USER MOD Single : A 29 THR OG1 : rot 9:sc= 0.276 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 17:sc= 1.11 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.254 15.793 -15.034 1.00 0.00 N ATOM 2 CA ARG A 1 -0.902 15.238 -14.741 1.00 0.00 C ATOM 3 C ARG A 1 -0.371 15.807 -13.422 1.00 0.00 C ATOM 4 O ARG A 1 0.596 16.543 -13.396 1.00 0.00 O ATOM 5 CB ARG A 1 -0.027 15.688 -15.912 1.00 0.00 C ATOM 6 CG ARG A 1 1.387 15.132 -15.737 1.00 0.00 C ATOM 7 CD ARG A 1 1.648 14.053 -16.791 1.00 0.00 C ATOM 8 NE ARG A 1 3.044 14.294 -17.250 1.00 0.00 N ATOM 9 CZ ARG A 1 3.860 13.289 -17.416 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.837 12.286 -16.580 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.698 13.286 -18.416 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.604 15.400 -15.931 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.908 15.538 -14.266 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.195 16.829 -15.110 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.914 14.153 -14.636 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.453 15.339 -16.853 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.002 16.777 -15.960 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.119 15.934 -15.834 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.503 14.714 -14.737 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.538 13.054 -16.369 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.942 14.129 -17.618 1.00 0.00 H new ATOM 0 HE ARG A 1 3.363 15.245 -17.435 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.182 12.289 -15.798 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.474 11.500 -16.709 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.716 14.070 -19.069 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.335 12.500 -18.545 1.00 0.00 H new ATOM 27 N LYS A 2 -0.996 15.473 -12.327 1.00 0.00 N ATOM 28 CA LYS A 2 -0.529 15.994 -11.010 1.00 0.00 C ATOM 29 C LYS A 2 -1.411 15.445 -9.884 1.00 0.00 C ATOM 30 O LYS A 2 -2.599 15.695 -9.837 1.00 0.00 O ATOM 31 CB LYS A 2 -0.671 17.513 -11.112 1.00 0.00 C ATOM 32 CG LYS A 2 -0.287 18.154 -9.777 1.00 0.00 C ATOM 33 CD LYS A 2 -0.004 19.641 -9.988 1.00 0.00 C ATOM 34 CE LYS A 2 1.495 19.851 -10.211 1.00 0.00 C ATOM 35 NZ LYS A 2 1.662 21.325 -10.342 1.00 0.00 N ATOM 0 H LYS A 2 -1.811 14.861 -12.287 1.00 0.00 H new ATOM 0 HA LYS A 2 0.495 15.696 -10.786 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.032 17.896 -11.908 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.696 17.776 -11.372 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.093 18.025 -9.055 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.593 17.660 -9.364 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.565 20.010 -10.847 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.336 20.212 -9.121 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.077 19.460 -9.376 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.837 19.334 -11.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.666 21.548 -10.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.102 21.667 -11.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.335 21.790 -9.471 1.00 0.00 H new ATOM 49 N GLY A 3 -0.840 14.698 -8.979 1.00 0.00 N ATOM 50 CA GLY A 3 -1.649 14.134 -7.862 1.00 0.00 C ATOM 51 C GLY A 3 -1.081 14.613 -6.523 1.00 0.00 C ATOM 52 O GLY A 3 -1.646 15.467 -5.870 1.00 0.00 O ATOM 0 H GLY A 3 0.150 14.454 -8.965 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.689 14.445 -7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.637 13.045 -7.905 1.00 0.00 H new ATOM 56 N HIS A 4 0.031 14.069 -6.110 1.00 0.00 N ATOM 57 CA HIS A 4 0.630 14.494 -4.813 1.00 0.00 C ATOM 58 C HIS A 4 -0.325 14.172 -3.660 1.00 0.00 C ATOM 59 O HIS A 4 -1.211 14.940 -3.343 1.00 0.00 O ATOM 60 CB HIS A 4 0.825 16.005 -4.943 1.00 0.00 C ATOM 61 CG HIS A 4 2.266 16.349 -4.685 1.00 0.00 C ATOM 62 ND1 HIS A 4 3.035 17.043 -5.606 1.00 0.00 N ATOM 63 CD2 HIS A 4 3.092 16.102 -3.616 1.00 0.00 C ATOM 64 CE1 HIS A 4 4.265 17.189 -5.078 1.00 0.00 C ATOM 65 NE2 HIS A 4 4.353 16.634 -3.867 1.00 0.00 N ATOM 0 H HIS A 4 0.550 13.350 -6.614 1.00 0.00 H new ATOM 0 HA HIS A 4 1.567 13.980 -4.602 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.534 16.335 -5.940 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.183 16.528 -4.234 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.806 15.575 -2.718 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.081 17.694 -5.574 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.170 16.606 -3.257 1.00 0.00 H new ATOM 73 N PHE A 5 -0.152 13.042 -3.030 1.00 0.00 N ATOM 74 CA PHE A 5 -1.050 12.673 -1.899 1.00 0.00 C ATOM 75 C PHE A 5 -0.224 12.217 -0.693 1.00 0.00 C ATOM 76 O PHE A 5 0.885 12.667 -0.484 1.00 0.00 O ATOM 77 CB PHE A 5 -1.904 11.521 -2.432 1.00 0.00 C ATOM 78 CG PHE A 5 -2.542 11.929 -3.740 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.588 12.860 -3.748 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.088 11.375 -4.942 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.179 13.237 -4.959 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.680 11.753 -6.153 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.725 12.684 -6.162 1.00 0.00 C ATOM 0 H PHE A 5 0.572 12.358 -3.250 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.660 13.512 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.287 10.634 -2.577 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.674 11.259 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.938 13.287 -2.820 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.282 10.657 -4.936 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.986 13.955 -4.965 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.330 11.326 -7.081 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.181 12.976 -7.097 1.00 0.00 H new ATOM 93 N SER A 6 -0.755 11.329 0.103 1.00 0.00 N ATOM 94 CA SER A 6 0.001 10.848 1.295 1.00 0.00 C ATOM 95 C SER A 6 0.308 9.354 1.161 1.00 0.00 C ATOM 96 O SER A 6 -0.555 8.558 0.845 1.00 0.00 O ATOM 97 CB SER A 6 -0.928 11.100 2.481 1.00 0.00 C ATOM 98 OG SER A 6 -1.152 12.499 2.613 1.00 0.00 O ATOM 0 H SER A 6 -1.679 10.916 -0.020 1.00 0.00 H new ATOM 0 HA SER A 6 0.957 11.358 1.410 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.875 10.581 2.333 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.486 10.703 3.395 1.00 0.00 H new ATOM 0 HG SER A 6 -1.749 12.664 3.372 1.00 0.00 H new ATOM 104 N ARG A 7 1.530 8.965 1.401 1.00 0.00 N ATOM 105 CA ARG A 7 1.890 7.522 1.288 1.00 0.00 C ATOM 106 C ARG A 7 1.630 6.808 2.617 1.00 0.00 C ATOM 107 O ARG A 7 2.221 7.124 3.630 1.00 0.00 O ATOM 108 CB ARG A 7 3.382 7.510 0.955 1.00 0.00 C ATOM 109 CG ARG A 7 3.873 6.063 0.864 1.00 0.00 C ATOM 110 CD ARG A 7 4.812 5.917 -0.335 1.00 0.00 C ATOM 111 NE ARG A 7 5.432 4.573 -0.174 1.00 0.00 N ATOM 112 CZ ARG A 7 6.713 4.416 -0.376 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.574 4.997 0.415 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.131 3.681 -1.370 1.00 0.00 N ATOM 0 H ARG A 7 2.295 9.583 1.670 1.00 0.00 H new ATOM 0 HA ARG A 7 1.300 7.007 0.530 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.559 8.025 0.011 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.941 8.047 1.721 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.392 5.785 1.782 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.025 5.386 0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.266 5.990 -1.276 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.568 6.702 -0.343 1.00 0.00 H new ATOM 0 HE ARG A 7 4.856 3.775 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.246 5.573 1.190 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.574 4.875 0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.458 3.229 -1.989 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.131 3.558 -1.528 1.00 0.00 H new ATOM 128 N CYS A 8 0.748 5.846 2.619 1.00 0.00 N ATOM 129 CA CYS A 8 0.446 5.110 3.882 1.00 0.00 C ATOM 130 C CYS A 8 1.742 4.745 4.610 1.00 0.00 C ATOM 131 O CYS A 8 2.510 3.929 4.140 1.00 0.00 O ATOM 132 CB CYS A 8 -0.290 3.847 3.435 1.00 0.00 C ATOM 133 SG CYS A 8 -2.019 4.252 3.082 1.00 0.00 S ATOM 0 H CYS A 8 0.223 5.537 1.801 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.147 5.707 4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.186 3.430 2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.235 3.086 4.213 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.473 3.452 2.164 1.00 0.00 H new ATOM 138 N PRO A 9 1.939 5.364 5.743 1.00 0.00 N ATOM 139 CA PRO A 9 3.153 5.100 6.555 1.00 0.00 C ATOM 140 C PRO A 9 3.051 3.733 7.234 1.00 0.00 C ATOM 141 O PRO A 9 1.987 3.154 7.329 1.00 0.00 O ATOM 142 CB PRO A 9 3.143 6.223 7.587 1.00 0.00 C ATOM 143 CG PRO A 9 1.709 6.636 7.701 1.00 0.00 C ATOM 144 CD PRO A 9 1.060 6.357 6.369 1.00 0.00 C ATOM 0 HA PRO A 9 4.069 5.079 5.965 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.532 5.880 8.546 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.769 7.057 7.269 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.211 6.081 8.496 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.632 7.694 7.953 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.048 5.972 6.492 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.986 7.261 5.765 1.00 0.00 H new ATOM 152 N LYS A 10 4.150 3.210 7.708 1.00 0.00 N ATOM 153 CA LYS A 10 4.110 1.879 8.382 1.00 0.00 C ATOM 154 C LYS A 10 3.189 1.931 9.604 1.00 0.00 C ATOM 155 O LYS A 10 2.485 0.987 9.902 1.00 0.00 O ATOM 156 CB LYS A 10 5.553 1.607 8.809 1.00 0.00 C ATOM 157 CG LYS A 10 5.624 0.267 9.543 1.00 0.00 C ATOM 158 CD LYS A 10 6.802 0.281 10.520 1.00 0.00 C ATOM 159 CE LYS A 10 6.680 -0.902 11.483 1.00 0.00 C ATOM 160 NZ LYS A 10 7.609 -1.932 10.944 1.00 0.00 N ATOM 0 H LYS A 10 5.071 3.645 7.658 1.00 0.00 H new ATOM 0 HA LYS A 10 3.724 1.097 7.728 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.205 1.590 7.936 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.909 2.408 9.457 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.694 0.086 10.081 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.742 -0.546 8.827 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.743 0.223 9.973 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.815 1.218 11.077 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.954 -0.615 12.498 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.657 -1.275 11.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.582 -2.776 11.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.319 -2.190 9.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.576 -1.551 10.924 1.00 0.00 H new ATOM 174 N GLN A 11 3.190 3.026 10.312 1.00 0.00 N ATOM 175 CA GLN A 11 2.316 3.137 11.516 1.00 0.00 C ATOM 176 C GLN A 11 0.848 2.940 11.121 1.00 0.00 C ATOM 177 O GLN A 11 0.029 2.543 11.925 1.00 0.00 O ATOM 178 CB GLN A 11 2.542 4.555 12.040 1.00 0.00 C ATOM 179 CG GLN A 11 2.630 4.527 13.568 1.00 0.00 C ATOM 180 CD GLN A 11 4.080 4.293 13.993 1.00 0.00 C ATOM 181 OE1 GLN A 11 4.515 4.794 15.012 1.00 0.00 O ATOM 182 NE2 GLN A 11 4.853 3.549 13.251 1.00 0.00 N ATOM 0 H GLN A 11 3.758 3.849 10.110 1.00 0.00 H new ATOM 0 HA GLN A 11 2.549 2.383 12.267 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.459 4.967 11.620 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.726 5.205 11.724 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.267 5.468 13.981 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.992 3.737 13.965 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.488 3.129 12.396 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.822 3.388 13.526 1.00 0.00 H new ATOM 191 N TYR A 12 0.513 3.214 9.890 1.00 0.00 N ATOM 192 CA TYR A 12 -0.899 3.043 9.446 1.00 0.00 C ATOM 193 C TYR A 12 -1.011 1.862 8.478 1.00 0.00 C ATOM 194 O TYR A 12 -2.082 1.531 8.008 1.00 0.00 O ATOM 195 CB TYR A 12 -1.252 4.351 8.736 1.00 0.00 C ATOM 196 CG TYR A 12 -2.132 5.190 9.631 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.431 4.766 9.934 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.648 6.394 10.157 1.00 0.00 C ATOM 199 CE1 TYR A 12 -4.247 5.545 10.762 1.00 0.00 C ATOM 200 CE2 TYR A 12 -2.464 7.174 10.986 1.00 0.00 C ATOM 201 CZ TYR A 12 -3.763 6.749 11.289 1.00 0.00 C ATOM 202 OH TYR A 12 -4.568 7.518 12.106 1.00 0.00 O ATOM 0 H TYR A 12 1.156 3.549 9.173 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.571 2.836 10.279 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.343 4.898 8.486 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.765 4.141 7.798 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.804 3.837 9.529 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.646 6.721 9.923 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.250 5.218 10.995 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.091 8.103 11.391 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.079 8.320 12.386 1.00 0.00 H new ATOM 212 N LYS A 13 0.087 1.227 8.173 1.00 0.00 N ATOM 213 CA LYS A 13 0.042 0.069 7.233 1.00 0.00 C ATOM 214 C LYS A 13 -0.183 -1.235 8.003 1.00 0.00 C ATOM 215 O LYS A 13 0.481 -2.226 7.771 1.00 0.00 O ATOM 216 CB LYS A 13 1.412 0.060 6.555 1.00 0.00 C ATOM 217 CG LYS A 13 1.236 -0.179 5.054 1.00 0.00 C ATOM 218 CD LYS A 13 2.354 0.534 4.290 1.00 0.00 C ATOM 219 CE LYS A 13 3.189 -0.497 3.527 1.00 0.00 C ATOM 220 NZ LYS A 13 4.579 -0.312 4.027 1.00 0.00 N ATOM 0 H LYS A 13 1.013 1.459 8.533 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.772 0.154 6.513 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.921 1.009 6.726 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.039 -0.720 6.987 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.259 -1.248 4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.264 0.191 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.929 1.259 3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.986 1.089 4.983 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.833 -1.510 3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.131 -0.333 2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.212 -0.985 3.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.893 0.659 3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.604 -0.481 5.053 1.00 0.00 H new ATOM 234 N HIS A 14 -1.124 -1.252 8.906 1.00 0.00 N ATOM 235 CA HIS A 14 -1.379 -2.500 9.680 1.00 0.00 C ATOM 236 C HIS A 14 -2.343 -3.392 8.901 1.00 0.00 C ATOM 237 O HIS A 14 -2.502 -4.559 9.196 1.00 0.00 O ATOM 238 CB HIS A 14 -2.014 -2.035 10.990 1.00 0.00 C ATOM 239 CG HIS A 14 -0.935 -1.718 11.987 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.135 -1.830 13.354 1.00 0.00 N ATOM 241 CD2 HIS A 14 0.360 -1.289 11.831 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.012 -1.475 13.962 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.956 -1.137 13.080 1.00 0.00 N ATOM 0 H HIS A 14 -1.724 -0.461 9.141 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.472 -3.077 9.858 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.631 -1.154 10.814 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.671 -2.811 11.384 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.843 -1.099 10.884 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.152 -1.465 15.033 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.909 -0.833 13.279 1.00 0.00 H new ATOM 251 N TYR A 15 -2.962 -2.854 7.890 1.00 0.00 N ATOM 252 CA TYR A 15 -3.889 -3.675 7.068 1.00 0.00 C ATOM 253 C TYR A 15 -3.109 -4.316 5.918 1.00 0.00 C ATOM 254 O TYR A 15 -3.643 -5.090 5.148 1.00 0.00 O ATOM 255 CB TYR A 15 -4.935 -2.694 6.534 1.00 0.00 C ATOM 256 CG TYR A 15 -4.243 -1.531 5.862 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.580 -1.720 4.643 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.267 -0.263 6.456 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.939 -0.643 4.020 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.626 0.814 5.833 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.962 0.624 4.615 1.00 0.00 C ATOM 262 OH TYR A 15 -2.331 1.687 4.001 1.00 0.00 O ATOM 0 H TYR A 15 -2.866 -1.882 7.598 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.356 -4.479 7.636 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.592 -3.198 5.825 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.562 -2.335 7.350 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.563 -2.697 4.183 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.780 -0.116 7.395 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.427 -0.789 3.081 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.644 1.792 6.292 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.948 2.447 3.947 1.00 0.00 H new ATOM 272 N CYS A 16 -1.844 -3.999 5.795 1.00 0.00 N ATOM 273 CA CYS A 16 -1.033 -4.591 4.693 1.00 0.00 C ATOM 274 C CYS A 16 0.458 -4.511 5.032 1.00 0.00 C ATOM 275 O CYS A 16 1.063 -3.459 4.970 1.00 0.00 O ATOM 276 CB CYS A 16 -1.351 -3.736 3.467 1.00 0.00 C ATOM 277 SG CYS A 16 -2.747 -4.463 2.571 1.00 0.00 S ATOM 0 H CYS A 16 -1.341 -3.358 6.409 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.264 -5.643 4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.592 -2.718 3.773 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.479 -3.676 2.816 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.431 -5.659 2.172 1.00 0.00 H new ATOM 282 N ILE A 17 1.057 -5.615 5.390 1.00 0.00 N ATOM 283 CA ILE A 17 2.509 -5.597 5.731 1.00 0.00 C ATOM 284 C ILE A 17 3.343 -5.370 4.466 1.00 0.00 C ATOM 285 O ILE A 17 3.920 -4.318 4.274 1.00 0.00 O ATOM 286 CB ILE A 17 2.796 -6.977 6.324 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.870 -7.217 7.520 1.00 0.00 C ATOM 288 CG2 ILE A 17 4.253 -7.041 6.791 1.00 0.00 C ATOM 289 CD1 ILE A 17 2.076 -6.110 8.556 1.00 0.00 C ATOM 0 H ILE A 17 0.605 -6.527 5.461 1.00 0.00 H new ATOM 0 HA ILE A 17 2.761 -4.797 6.427 1.00 0.00 H new ATOM 0 HB ILE A 17 2.623 -7.741 5.566 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.831 -7.233 7.191 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.079 -8.190 7.965 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.457 -8.025 7.214 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.915 -6.866 5.943 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.426 -6.278 7.550 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.417 -6.281 9.407 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.113 -6.115 8.893 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.845 -5.144 8.107 1.00 0.00 H new ATOM 301 N LYS A 18 3.408 -6.346 3.602 1.00 0.00 N ATOM 302 CA LYS A 18 4.202 -6.179 2.349 1.00 0.00 C ATOM 303 C LYS A 18 3.322 -5.598 1.238 1.00 0.00 C ATOM 304 O LYS A 18 3.079 -6.229 0.227 1.00 0.00 O ATOM 305 CB LYS A 18 4.681 -7.585 1.980 1.00 0.00 C ATOM 306 CG LYS A 18 3.478 -8.502 1.751 1.00 0.00 C ATOM 307 CD LYS A 18 3.755 -9.875 2.368 1.00 0.00 C ATOM 308 CE LYS A 18 4.132 -9.707 3.842 1.00 0.00 C ATOM 309 NZ LYS A 18 5.569 -10.092 3.917 1.00 0.00 N ATOM 0 H LYS A 18 2.947 -7.250 3.708 1.00 0.00 H new ATOM 0 HA LYS A 18 5.038 -5.493 2.483 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.295 -7.545 1.080 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.308 -7.986 2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.585 -8.065 2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.284 -8.604 0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.874 -10.510 2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.563 -10.371 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.980 -8.680 4.174 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.519 -10.342 4.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.031 -9.562 4.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.646 -11.112 4.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.035 -9.872 3.014 1.00 0.00 H new ATOM 323 N GLY A 19 2.845 -4.395 1.418 1.00 0.00 N ATOM 324 CA GLY A 19 1.984 -3.767 0.377 1.00 0.00 C ATOM 325 C GLY A 19 1.973 -2.249 0.574 1.00 0.00 C ATOM 326 O GLY A 19 1.859 -1.760 1.680 1.00 0.00 O ATOM 0 H GLY A 19 3.016 -3.820 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.358 -4.013 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.970 -4.161 0.442 1.00 0.00 H new ATOM 330 N ARG A 20 2.090 -1.500 -0.488 1.00 0.00 N ATOM 331 CA ARG A 20 2.086 -0.013 -0.358 1.00 0.00 C ATOM 332 C ARG A 20 0.698 0.539 -0.697 1.00 0.00 C ATOM 333 O ARG A 20 0.144 0.247 -1.736 1.00 0.00 O ATOM 334 CB ARG A 20 3.122 0.476 -1.370 1.00 0.00 C ATOM 335 CG ARG A 20 4.469 -0.190 -1.083 1.00 0.00 C ATOM 336 CD ARG A 20 5.550 0.445 -1.960 1.00 0.00 C ATOM 337 NE ARG A 20 6.823 -0.197 -1.528 1.00 0.00 N ATOM 338 CZ ARG A 20 7.939 0.095 -2.135 1.00 0.00 C ATOM 339 NH1 ARG A 20 8.119 -0.262 -3.378 1.00 0.00 N ATOM 340 NH2 ARG A 20 8.877 0.744 -1.501 1.00 0.00 N ATOM 0 H ARG A 20 2.188 -1.852 -1.440 1.00 0.00 H new ATOM 0 HA ARG A 20 2.321 0.316 0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.796 0.240 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.220 1.560 -1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.726 -0.075 -0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.407 -1.260 -1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.356 0.265 -3.017 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.586 1.526 -1.822 1.00 0.00 H new ATOM 0 HE ARG A 20 6.821 -0.865 -0.757 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.386 -0.769 -3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.992 -0.033 -3.853 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.737 1.023 -0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.750 0.972 -1.977 1.00 0.00 H new ATOM 354 N CYS A 21 0.132 1.328 0.173 1.00 0.00 N ATOM 355 CA CYS A 21 -1.223 1.888 -0.103 1.00 0.00 C ATOM 356 C CYS A 21 -1.175 3.418 -0.153 1.00 0.00 C ATOM 357 O CYS A 21 -0.603 4.059 0.704 1.00 0.00 O ATOM 358 CB CYS A 21 -2.087 1.418 1.070 1.00 0.00 C ATOM 359 SG CYS A 21 -3.658 2.318 1.065 1.00 0.00 S ATOM 0 H CYS A 21 0.547 1.610 1.061 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.616 1.557 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.270 0.346 0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.563 1.586 2.011 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.846 2.857 -0.103 1.00 0.00 H new ATOM 364 N ARG A 22 -1.779 4.007 -1.149 1.00 0.00 N ATOM 365 CA ARG A 22 -1.775 5.496 -1.248 1.00 0.00 C ATOM 366 C ARG A 22 -3.128 6.051 -0.794 1.00 0.00 C ATOM 367 O ARG A 22 -4.166 5.682 -1.308 1.00 0.00 O ATOM 368 CB ARG A 22 -1.537 5.796 -2.728 1.00 0.00 C ATOM 369 CG ARG A 22 -1.500 7.310 -2.943 1.00 0.00 C ATOM 370 CD ARG A 22 -2.679 7.729 -3.824 1.00 0.00 C ATOM 371 NE ARG A 22 -2.379 7.152 -5.163 1.00 0.00 N ATOM 372 CZ ARG A 22 -3.208 6.304 -5.707 1.00 0.00 C ATOM 373 NH1 ARG A 22 -4.237 6.739 -6.382 1.00 0.00 N ATOM 374 NH2 ARG A 22 -3.009 5.020 -5.578 1.00 0.00 N ATOM 0 H ARG A 22 -2.275 3.523 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.013 5.954 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.598 5.349 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.328 5.352 -3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.548 7.826 -1.984 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.560 7.598 -3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.621 7.347 -3.431 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.770 8.814 -3.873 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.526 7.419 -5.655 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.393 7.742 -6.484 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.885 6.076 -6.807 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.205 4.679 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.658 4.358 -6.004 1.00 0.00 H new ATOM 388 N PHE A 23 -3.127 6.930 0.171 1.00 0.00 N ATOM 389 CA PHE A 23 -4.416 7.501 0.662 1.00 0.00 C ATOM 390 C PHE A 23 -4.587 8.940 0.167 1.00 0.00 C ATOM 391 O PHE A 23 -3.826 9.821 0.516 1.00 0.00 O ATOM 392 CB PHE A 23 -4.300 7.472 2.186 1.00 0.00 C ATOM 393 CG PHE A 23 -5.680 7.431 2.797 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.603 8.443 2.506 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.037 6.385 3.656 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.883 8.407 3.073 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.316 6.349 4.223 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.238 7.359 3.931 1.00 0.00 C ATOM 0 H PHE A 23 -2.291 7.278 0.641 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.279 6.940 0.303 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.726 6.601 2.501 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.762 8.352 2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.328 9.251 1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.325 5.605 3.881 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.596 9.187 2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.591 5.542 4.886 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.225 7.331 4.368 1.00 0.00 H new ATOM 408 N VAL A 24 -5.584 9.189 -0.639 1.00 0.00 N ATOM 409 CA VAL A 24 -5.802 10.574 -1.147 1.00 0.00 C ATOM 410 C VAL A 24 -6.652 11.372 -0.154 1.00 0.00 C ATOM 411 O VAL A 24 -7.795 11.040 0.106 1.00 0.00 O ATOM 412 CB VAL A 24 -6.540 10.401 -2.472 1.00 0.00 C ATOM 413 CG1 VAL A 24 -7.055 11.759 -2.951 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.583 9.822 -3.516 1.00 0.00 C ATOM 0 H VAL A 24 -6.256 8.495 -0.967 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.867 11.120 -1.274 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.381 9.722 -2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.582 11.635 -3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.736 12.173 -2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.214 12.439 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.109 9.698 -4.463 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.742 10.501 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.216 8.854 -3.176 1.00 0.00 H new ATOM 424 N VAL A 25 -6.099 12.418 0.405 1.00 0.00 N ATOM 425 CA VAL A 25 -6.863 13.243 1.387 1.00 0.00 C ATOM 426 C VAL A 25 -7.811 14.202 0.661 1.00 0.00 C ATOM 427 O VAL A 25 -9.013 14.139 0.829 1.00 0.00 O ATOM 428 CB VAL A 25 -5.800 14.025 2.160 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.480 14.953 3.167 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.889 13.046 2.903 1.00 0.00 C ATOM 0 H VAL A 25 -5.147 12.737 0.222 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.480 12.630 2.044 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.207 14.618 1.464 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.722 15.510 3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.130 15.650 2.638 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.073 14.361 3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.131 13.602 3.455 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.483 12.453 3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.404 12.384 2.185 1.00 0.00 H new ATOM 440 N ALA A 26 -7.280 15.090 -0.144 1.00 0.00 N ATOM 441 CA ALA A 26 -8.158 16.049 -0.880 1.00 0.00 C ATOM 442 C ALA A 26 -9.401 15.319 -1.388 1.00 0.00 C ATOM 443 O ALA A 26 -10.518 15.753 -1.189 1.00 0.00 O ATOM 444 CB ALA A 26 -7.310 16.548 -2.051 1.00 0.00 C ATOM 0 H ALA A 26 -6.281 15.191 -0.322 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.499 16.872 -0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.888 17.259 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.414 17.037 -1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.023 15.704 -2.678 1.00 0.00 H new ATOM 450 N GLU A 27 -9.208 14.199 -2.025 1.00 0.00 N ATOM 451 CA GLU A 27 -10.367 13.414 -2.529 1.00 0.00 C ATOM 452 C GLU A 27 -10.430 12.082 -1.779 1.00 0.00 C ATOM 453 O GLU A 27 -9.789 11.123 -2.156 1.00 0.00 O ATOM 454 CB GLU A 27 -10.077 13.185 -4.014 1.00 0.00 C ATOM 455 CG GLU A 27 -11.312 12.586 -4.689 1.00 0.00 C ATOM 456 CD GLU A 27 -11.610 13.349 -5.981 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.785 14.159 -6.371 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.658 13.110 -6.559 1.00 0.00 O ATOM 0 H GLU A 27 -8.293 13.792 -2.219 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.321 13.921 -2.384 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.809 14.127 -4.492 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.225 12.515 -4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.144 11.531 -4.908 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.168 12.640 -4.017 1.00 0.00 H new ATOM 465 N GLN A 28 -11.182 12.032 -0.708 1.00 0.00 N ATOM 466 CA GLN A 28 -11.285 10.775 0.097 1.00 0.00 C ATOM 467 C GLN A 28 -11.211 9.539 -0.804 1.00 0.00 C ATOM 468 O GLN A 28 -12.209 9.068 -1.311 1.00 0.00 O ATOM 469 CB GLN A 28 -12.649 10.854 0.783 1.00 0.00 C ATOM 470 CG GLN A 28 -12.466 10.742 2.298 1.00 0.00 C ATOM 471 CD GLN A 28 -13.831 10.579 2.969 1.00 0.00 C ATOM 472 OE1 GLN A 28 -14.766 10.100 2.361 1.00 0.00 O ATOM 473 NE2 GLN A 28 -13.985 10.962 4.207 1.00 0.00 N ATOM 0 H GLN A 28 -11.733 12.814 -0.354 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.467 10.686 0.812 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.139 11.795 0.534 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.295 10.053 0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.829 9.890 2.535 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.965 11.631 2.681 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.199 11.364 4.718 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.891 10.859 4.664 1.00 0.00 H new ATOM 482 N THR A 29 -10.033 9.014 -1.007 1.00 0.00 N ATOM 483 CA THR A 29 -9.898 7.810 -1.877 1.00 0.00 C ATOM 484 C THR A 29 -8.727 6.940 -1.414 1.00 0.00 C ATOM 485 O THR A 29 -7.621 7.074 -1.900 1.00 0.00 O ATOM 486 CB THR A 29 -9.638 8.364 -3.280 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.853 8.865 -3.821 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.098 7.252 -4.180 1.00 0.00 C ATOM 0 H THR A 29 -9.161 9.365 -0.610 1.00 0.00 H new ATOM 0 HA THR A 29 -10.786 7.178 -1.845 1.00 0.00 H new ATOM 0 HB THR A 29 -8.905 9.168 -3.223 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.541 8.878 -3.123 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.914 7.649 -5.178 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.166 6.868 -3.765 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.828 6.445 -4.240 1.00 0.00 H new ATOM 496 N PRO A 30 -9.015 6.070 -0.484 1.00 0.00 N ATOM 497 CA PRO A 30 -7.982 5.156 0.055 1.00 0.00 C ATOM 498 C PRO A 30 -7.754 3.985 -0.907 1.00 0.00 C ATOM 499 O PRO A 30 -8.666 3.252 -1.234 1.00 0.00 O ATOM 500 CB PRO A 30 -8.589 4.666 1.365 1.00 0.00 C ATOM 501 CG PRO A 30 -10.071 4.800 1.190 1.00 0.00 C ATOM 502 CD PRO A 30 -10.321 5.864 0.149 1.00 0.00 C ATOM 0 HA PRO A 30 -7.013 5.635 0.191 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.309 3.632 1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.237 5.261 2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.506 3.851 0.877 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.544 5.071 2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.068 5.542 -0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.692 6.783 0.602 1.00 0.00 H new ATOM 510 N SER A 31 -6.544 3.800 -1.361 1.00 0.00 N ATOM 511 CA SER A 31 -6.263 2.673 -2.297 1.00 0.00 C ATOM 512 C SER A 31 -5.087 1.841 -1.776 1.00 0.00 C ATOM 513 O SER A 31 -3.979 2.323 -1.660 1.00 0.00 O ATOM 514 CB SER A 31 -5.903 3.340 -3.625 1.00 0.00 C ATOM 515 OG SER A 31 -6.963 3.142 -4.551 1.00 0.00 O ATOM 0 H SER A 31 -5.739 4.380 -1.125 1.00 0.00 H new ATOM 0 HA SER A 31 -7.112 1.997 -2.400 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.730 4.406 -3.475 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.978 2.919 -4.018 1.00 0.00 H new ATOM 0 HG SER A 31 -6.737 3.570 -5.403 1.00 0.00 H new ATOM 521 N CYS A 32 -5.320 0.598 -1.455 1.00 0.00 N ATOM 522 CA CYS A 32 -4.213 -0.254 -0.935 1.00 0.00 C ATOM 523 C CYS A 32 -3.651 -1.146 -2.048 1.00 0.00 C ATOM 524 O CYS A 32 -4.374 -1.864 -2.709 1.00 0.00 O ATOM 525 CB CYS A 32 -4.849 -1.100 0.171 1.00 0.00 C ATOM 526 SG CYS A 32 -6.019 -2.273 -0.560 1.00 0.00 S ATOM 0 H CYS A 32 -6.226 0.136 -1.530 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.378 0.340 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.077 -1.637 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.362 -0.457 0.886 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.793 -2.373 -1.836 1.00 0.00 H new ATOM 531 N VAL A 33 -2.363 -1.107 -2.252 1.00 0.00 N ATOM 532 CA VAL A 33 -1.745 -1.954 -3.315 1.00 0.00 C ATOM 533 C VAL A 33 -0.781 -2.962 -2.681 1.00 0.00 C ATOM 534 O VAL A 33 0.164 -2.594 -2.012 1.00 0.00 O ATOM 535 CB VAL A 33 -0.987 -0.978 -4.215 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.400 -1.735 -5.408 1.00 0.00 C ATOM 537 CG2 VAL A 33 -1.946 0.102 -4.721 1.00 0.00 C ATOM 0 H VAL A 33 -1.710 -0.525 -1.728 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.486 -2.525 -3.875 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.182 -0.512 -3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.141 -1.039 -6.050 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.284 -2.505 -5.050 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.206 -2.201 -5.975 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.405 0.797 -5.363 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.752 -0.364 -5.289 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.366 0.643 -3.873 1.00 0.00 H new ATOM 547 N CYS A 34 -1.017 -4.229 -2.879 1.00 0.00 N ATOM 548 CA CYS A 34 -0.118 -5.258 -2.277 1.00 0.00 C ATOM 549 C CYS A 34 1.009 -5.621 -3.249 1.00 0.00 C ATOM 550 O CYS A 34 0.912 -5.399 -4.439 1.00 0.00 O ATOM 551 CB CYS A 34 -1.014 -6.471 -2.028 1.00 0.00 C ATOM 552 SG CYS A 34 -2.554 -5.941 -1.237 1.00 0.00 S ATOM 0 H CYS A 34 -1.792 -4.598 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 34 0.355 -4.901 -1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.232 -6.973 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.498 -7.192 -1.394 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.477 -6.148 0.044 1.00 0.00 H new ATOM 557 N ASP A 35 2.079 -6.181 -2.748 1.00 0.00 N ATOM 558 CA ASP A 35 3.210 -6.564 -3.642 1.00 0.00 C ATOM 559 C ASP A 35 2.723 -7.544 -4.714 1.00 0.00 C ATOM 560 O ASP A 35 2.106 -8.548 -4.415 1.00 0.00 O ATOM 561 CB ASP A 35 4.232 -7.235 -2.725 1.00 0.00 C ATOM 562 CG ASP A 35 5.541 -6.444 -2.749 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.789 -5.777 -3.739 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.274 -6.520 -1.777 1.00 0.00 O ATOM 0 H ASP A 35 2.218 -6.389 -1.759 1.00 0.00 H new ATOM 0 HA ASP A 35 3.635 -5.706 -4.163 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.845 -7.285 -1.707 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.409 -8.260 -3.050 1.00 0.00 H new ATOM 569 N GLU A 36 2.992 -7.261 -5.958 1.00 0.00 N ATOM 570 CA GLU A 36 2.539 -8.175 -7.046 1.00 0.00 C ATOM 571 C GLU A 36 2.881 -9.629 -6.704 1.00 0.00 C ATOM 572 O GLU A 36 2.048 -10.510 -6.800 1.00 0.00 O ATOM 573 CB GLU A 36 3.309 -7.721 -8.287 1.00 0.00 C ATOM 574 CG GLU A 36 2.342 -7.579 -9.464 1.00 0.00 C ATOM 575 CD GLU A 36 3.062 -7.939 -10.764 1.00 0.00 C ATOM 576 OE1 GLU A 36 3.952 -8.773 -10.714 1.00 0.00 O ATOM 577 OE2 GLU A 36 2.711 -7.376 -11.788 1.00 0.00 O ATOM 0 H GLU A 36 3.506 -6.437 -6.269 1.00 0.00 H new ATOM 0 HA GLU A 36 1.460 -8.134 -7.194 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.804 -6.770 -8.093 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.089 -8.443 -8.528 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.480 -8.231 -9.321 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.964 -6.558 -9.516 1.00 0.00 H new ATOM 584 N GLY A 37 4.098 -9.889 -6.313 1.00 0.00 N ATOM 585 CA GLY A 37 4.489 -11.288 -5.974 1.00 0.00 C ATOM 586 C GLY A 37 4.237 -11.552 -4.488 1.00 0.00 C ATOM 587 O GLY A 37 5.068 -12.110 -3.797 1.00 0.00 O ATOM 0 H GLY A 37 4.839 -9.195 -6.213 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.918 -11.992 -6.580 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.542 -11.448 -6.208 1.00 0.00 H new ATOM 591 N TYR A 38 3.098 -11.160 -3.988 1.00 0.00 N ATOM 592 CA TYR A 38 2.800 -11.395 -2.547 1.00 0.00 C ATOM 593 C TYR A 38 1.654 -12.406 -2.400 1.00 0.00 C ATOM 594 O TYR A 38 1.034 -12.802 -3.367 1.00 0.00 O ATOM 595 CB TYR A 38 2.422 -10.010 -1.988 1.00 0.00 C ATOM 596 CG TYR A 38 0.922 -9.809 -2.010 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.214 -9.911 -3.214 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.241 -9.523 -0.820 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.174 -9.727 -3.228 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.147 -9.340 -0.834 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.854 -9.442 -2.038 1.00 0.00 C ATOM 602 OH TYR A 38 -3.222 -9.260 -2.052 1.00 0.00 O ATOM 0 H TYR A 38 2.362 -10.688 -4.513 1.00 0.00 H new ATOM 0 HA TYR A 38 3.645 -11.820 -2.005 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.791 -9.913 -0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.906 -9.231 -2.577 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.739 -10.132 -4.132 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.787 -9.444 0.109 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.720 -9.805 -4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.672 -9.120 0.084 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.430 -8.326 -1.839 1.00 0.00 H new ATOM 612 N ILE A 39 1.372 -12.824 -1.197 1.00 0.00 N ATOM 613 CA ILE A 39 0.271 -13.808 -0.983 1.00 0.00 C ATOM 614 C ILE A 39 -0.360 -13.603 0.398 1.00 0.00 C ATOM 615 O ILE A 39 0.322 -13.575 1.404 1.00 0.00 O ATOM 616 CB ILE A 39 0.938 -15.182 -1.066 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.761 -15.274 -2.354 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.134 -16.272 -1.071 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.276 -16.704 -2.528 1.00 0.00 C ATOM 0 H ILE A 39 1.857 -12.527 -0.350 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.526 -13.698 -1.719 1.00 0.00 H new ATOM 0 HB ILE A 39 1.592 -15.319 -0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.149 -14.989 -3.210 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.598 -14.577 -2.314 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.342 -17.251 -1.130 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.721 -16.209 -0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.789 -16.135 -1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.862 -16.771 -3.445 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.902 -16.971 -1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.431 -17.390 -2.587 1.00 0.00 H new ATOM 631 N GLY A 40 -1.656 -13.463 0.455 1.00 0.00 N ATOM 632 CA GLY A 40 -2.326 -13.262 1.771 1.00 0.00 C ATOM 633 C GLY A 40 -3.270 -12.062 1.688 1.00 0.00 C ATOM 634 O GLY A 40 -3.027 -11.118 0.964 1.00 0.00 O ATOM 0 H GLY A 40 -2.280 -13.479 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.883 -14.157 2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.580 -13.098 2.549 1.00 0.00 H new ATOM 638 N ALA A 41 -4.346 -12.091 2.426 1.00 0.00 N ATOM 639 CA ALA A 41 -5.305 -10.950 2.390 1.00 0.00 C ATOM 640 C ALA A 41 -4.627 -9.671 2.888 1.00 0.00 C ATOM 641 O ALA A 41 -4.659 -8.646 2.236 1.00 0.00 O ATOM 642 CB ALA A 41 -6.438 -11.355 3.333 1.00 0.00 C ATOM 0 H ALA A 41 -4.603 -12.855 3.052 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.665 -10.747 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.188 -10.564 3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.897 -12.277 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.039 -11.513 4.335 1.00 0.00 H new ATOM 648 N ARG A 42 -4.011 -9.724 4.036 1.00 0.00 N ATOM 649 CA ARG A 42 -3.332 -8.510 4.574 1.00 0.00 C ATOM 650 C ARG A 42 -1.882 -8.458 4.087 1.00 0.00 C ATOM 651 O ARG A 42 -1.076 -7.696 4.585 1.00 0.00 O ATOM 652 CB ARG A 42 -3.382 -8.668 6.093 1.00 0.00 C ATOM 653 CG ARG A 42 -4.687 -8.076 6.626 1.00 0.00 C ATOM 654 CD ARG A 42 -4.756 -8.276 8.142 1.00 0.00 C ATOM 655 NE ARG A 42 -6.018 -7.605 8.560 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.310 -7.500 9.827 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.700 -6.614 10.565 1.00 0.00 N ATOM 658 NH2 ARG A 42 -7.213 -8.280 10.355 1.00 0.00 N ATOM 0 H ARG A 42 -3.948 -10.554 4.625 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.811 -7.588 4.245 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.312 -9.722 6.362 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.529 -8.165 6.550 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.742 -7.014 6.386 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.540 -8.556 6.146 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.767 -9.335 8.401 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.891 -7.836 8.638 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.653 -7.228 7.857 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.995 -6.004 10.151 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.928 -6.531 11.556 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.690 -8.972 9.777 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.441 -8.198 11.346 1.00 0.00 H new ATOM 672 N CYS A 43 -1.546 -9.260 3.115 1.00 0.00 N ATOM 673 CA CYS A 43 -0.147 -9.253 2.595 1.00 0.00 C ATOM 674 C CYS A 43 0.818 -9.695 3.699 1.00 0.00 C ATOM 675 O CYS A 43 1.676 -8.946 4.122 1.00 0.00 O ATOM 676 CB CYS A 43 0.136 -7.798 2.191 1.00 0.00 C ATOM 677 SG CYS A 43 -1.335 -7.049 1.442 1.00 0.00 S ATOM 0 H CYS A 43 -2.177 -9.919 2.658 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.019 -9.935 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.438 -7.223 3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.967 -7.765 1.486 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.508 -7.533 0.248 1.00 0.00 H new ATOM 682 N GLU A 44 0.678 -10.902 4.177 1.00 0.00 N ATOM 683 CA GLU A 44 1.583 -11.382 5.261 1.00 0.00 C ATOM 684 C GLU A 44 2.535 -12.460 4.735 1.00 0.00 C ATOM 685 O GLU A 44 3.635 -12.621 5.226 1.00 0.00 O ATOM 686 CB GLU A 44 0.652 -11.965 6.324 1.00 0.00 C ATOM 687 CG GLU A 44 1.368 -11.988 7.676 1.00 0.00 C ATOM 688 CD GLU A 44 0.657 -12.965 8.614 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.317 -14.047 8.165 1.00 0.00 O ATOM 690 OE2 GLU A 44 0.463 -12.613 9.766 1.00 0.00 O ATOM 0 H GLU A 44 -0.022 -11.575 3.865 1.00 0.00 H new ATOM 0 HA GLU A 44 2.207 -10.580 5.655 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.257 -11.368 6.393 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.350 -12.974 6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.408 -12.286 7.544 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.376 -10.989 8.112 1.00 0.00 H new ATOM 697 N ARG A 45 2.126 -13.203 3.744 1.00 0.00 N ATOM 698 CA ARG A 45 3.017 -14.268 3.200 1.00 0.00 C ATOM 699 C ARG A 45 3.489 -13.898 1.792 1.00 0.00 C ATOM 700 O ARG A 45 2.724 -13.908 0.850 1.00 0.00 O ATOM 701 CB ARG A 45 2.149 -15.528 3.163 1.00 0.00 C ATOM 702 CG ARG A 45 3.009 -16.729 2.766 1.00 0.00 C ATOM 703 CD ARG A 45 2.107 -17.861 2.267 1.00 0.00 C ATOM 704 NE ARG A 45 1.905 -18.743 3.450 1.00 0.00 N ATOM 705 CZ ARG A 45 0.933 -19.614 3.456 1.00 0.00 C ATOM 706 NH1 ARG A 45 -0.215 -19.318 2.908 1.00 0.00 N ATOM 707 NH2 ARG A 45 1.107 -20.783 4.009 1.00 0.00 N ATOM 0 H ARG A 45 1.217 -13.120 3.288 1.00 0.00 H new ATOM 0 HA ARG A 45 3.912 -14.407 3.806 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.696 -15.699 4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.334 -15.400 2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.715 -16.442 1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.596 -17.067 3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.158 -17.475 1.896 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.573 -18.404 1.445 1.00 0.00 H new ATOM 0 HE ARG A 45 2.526 -18.666 4.255 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.353 -18.405 2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.974 -20.000 2.913 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.003 -21.016 4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.347 -21.463 4.013 1.00 0.00 H new ATOM 721 N VAL A 46 4.743 -13.574 1.641 1.00 0.00 N ATOM 722 CA VAL A 46 5.261 -13.203 0.292 1.00 0.00 C ATOM 723 C VAL A 46 5.763 -14.449 -0.442 1.00 0.00 C ATOM 724 O VAL A 46 6.057 -15.460 0.162 1.00 0.00 O ATOM 725 CB VAL A 46 6.414 -12.238 0.560 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.561 -12.990 1.239 1.00 0.00 C ATOM 727 CG2 VAL A 46 6.906 -11.651 -0.765 1.00 0.00 C ATOM 0 H VAL A 46 5.432 -13.550 2.392 1.00 0.00 H new ATOM 0 HA VAL A 46 4.492 -12.753 -0.335 1.00 0.00 H new ATOM 0 HB VAL A 46 6.070 -11.433 1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.384 -12.302 1.431 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.212 -13.410 2.182 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.904 -13.794 0.588 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.729 -10.962 -0.574 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.250 -12.456 -1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.090 -11.116 -1.251 1.00 0.00 H new ATOM 737 N ASP A 47 5.863 -14.383 -1.742 1.00 0.00 N ATOM 738 CA ASP A 47 6.346 -15.567 -2.511 1.00 0.00 C ATOM 739 C ASP A 47 7.833 -15.416 -2.841 1.00 0.00 C ATOM 740 O ASP A 47 8.215 -15.313 -3.990 1.00 0.00 O ATOM 741 CB ASP A 47 5.511 -15.573 -3.791 1.00 0.00 C ATOM 742 CG ASP A 47 5.764 -16.872 -4.560 1.00 0.00 C ATOM 743 OD1 ASP A 47 6.652 -17.609 -4.162 1.00 0.00 O ATOM 744 OD2 ASP A 47 5.067 -17.108 -5.533 1.00 0.00 O ATOM 0 H ASP A 47 5.632 -13.564 -2.304 1.00 0.00 H new ATOM 0 HA ASP A 47 6.240 -16.495 -1.949 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.452 -15.482 -3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.770 -14.715 -4.411 1.00 0.00 H new ATOM 749 N LEU A 48 8.674 -15.401 -1.844 1.00 0.00 N ATOM 750 CA LEU A 48 10.134 -15.257 -2.103 1.00 0.00 C ATOM 751 C LEU A 48 10.928 -16.219 -1.216 1.00 0.00 C ATOM 752 O LEU A 48 10.381 -16.888 -0.363 1.00 0.00 O ATOM 753 CB LEU A 48 10.457 -13.807 -1.745 1.00 0.00 C ATOM 754 CG LEU A 48 11.624 -13.323 -2.602 1.00 0.00 C ATOM 755 CD1 LEU A 48 11.106 -12.369 -3.680 1.00 0.00 C ATOM 756 CD2 LEU A 48 12.637 -12.593 -1.718 1.00 0.00 C ATOM 0 H LEU A 48 8.413 -15.482 -0.861 1.00 0.00 H new ATOM 0 HA LEU A 48 10.395 -15.491 -3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 48 9.583 -13.176 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 48 10.711 -13.729 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 48 12.105 -14.178 -3.076 1.00 0.00 H new ATOM 0 HD11 LEU A 48 11.940 -12.024 -4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.385 -12.889 -4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 48 10.624 -11.513 -3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 48 13.471 -12.247 -2.329 1.00 0.00 H new ATOM 0 HD22 LEU A 48 12.156 -11.738 -1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.007 -13.273 -0.951 1.00 0.00 H new ATOM 768 N PHE A 49 12.216 -16.294 -1.413 1.00 0.00 N ATOM 769 CA PHE A 49 13.045 -17.213 -0.581 1.00 0.00 C ATOM 770 C PHE A 49 12.714 -17.028 0.903 1.00 0.00 C ATOM 771 O PHE A 49 12.242 -17.934 1.561 1.00 0.00 O ATOM 772 CB PHE A 49 14.491 -16.806 -0.862 1.00 0.00 C ATOM 773 CG PHE A 49 15.077 -17.718 -1.912 1.00 0.00 C ATOM 774 CD1 PHE A 49 15.495 -19.009 -1.564 1.00 0.00 C ATOM 775 CD2 PHE A 49 15.202 -17.276 -3.235 1.00 0.00 C ATOM 776 CE1 PHE A 49 16.037 -19.856 -2.538 1.00 0.00 C ATOM 777 CE2 PHE A 49 15.744 -18.122 -4.208 1.00 0.00 C ATOM 778 CZ PHE A 49 16.162 -19.412 -3.860 1.00 0.00 C ATOM 0 H PHE A 49 12.730 -15.759 -2.113 1.00 0.00 H new ATOM 0 HA PHE A 49 12.863 -18.261 -0.818 1.00 0.00 H new ATOM 0 HB2 PHE A 49 14.529 -15.771 -1.202 1.00 0.00 H new ATOM 0 HB3 PHE A 49 15.080 -16.862 0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 49 15.399 -19.351 -0.544 1.00 0.00 H new ATOM 0 HD2 PHE A 49 14.880 -16.281 -3.504 1.00 0.00 H new ATOM 0 HE1 PHE A 49 16.359 -20.852 -2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 49 15.840 -17.780 -5.228 1.00 0.00 H new ATOM 0 HZ PHE A 49 16.581 -20.065 -4.611 1.00 0.00 H new ATOM 788 N TYR A 50 12.957 -15.861 1.433 1.00 0.00 N ATOM 789 CA TYR A 50 12.656 -15.619 2.874 1.00 0.00 C ATOM 790 C TYR A 50 11.143 -15.554 3.093 1.00 0.00 C ATOM 791 O TYR A 50 10.499 -16.583 2.968 1.00 0.00 O ATOM 792 CB TYR A 50 13.303 -14.272 3.193 1.00 0.00 C ATOM 793 CG TYR A 50 12.976 -13.881 4.614 1.00 0.00 C ATOM 794 CD1 TYR A 50 13.491 -14.626 5.683 1.00 0.00 C ATOM 795 CD2 TYR A 50 12.157 -12.774 4.864 1.00 0.00 C ATOM 796 CE1 TYR A 50 13.186 -14.264 7.000 1.00 0.00 C ATOM 797 CE2 TYR A 50 11.852 -12.411 6.182 1.00 0.00 C ATOM 798 CZ TYR A 50 12.367 -13.156 7.250 1.00 0.00 C ATOM 799 OH TYR A 50 12.067 -12.798 8.548 1.00 0.00 O ATOM 800 OXT TYR A 50 10.652 -14.475 3.386 1.00 0.00 O ATOM 0 H TYR A 50 13.351 -15.065 0.932 1.00 0.00 H new ATOM 0 HA TYR A 50 13.036 -16.415 3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 50 14.383 -14.335 3.061 1.00 0.00 H new ATOM 0 HB3 TYR A 50 12.941 -13.510 2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 50 14.124 -15.480 5.491 1.00 0.00 H new ATOM 0 HD2 TYR A 50 11.760 -12.199 4.040 1.00 0.00 H new ATOM 0 HE1 TYR A 50 13.582 -14.839 7.824 1.00 0.00 H new ATOM 0 HE2 TYR A 50 11.220 -11.557 6.374 1.00 0.00 H new ATOM 0 HH TYR A 50 11.489 -12.007 8.544 1.00 0.00 H new TER 810 TYR A 50