USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 349 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 53 HIS : no HD1:sc= -0.342 K(o=0.27,f=-1.6) USER MOD Set 1.2: A 58 CYS SG : rot 143:sc= 0.609 USER MOD Set 2.1: A 26 TYR OH : rot 26:sc= 1.17 USER MOD Set 2.2: A 31 GLN :FLIP amide:sc= 0.522 F(o=0.0055,f=1.7) USER MOD Set 3.1: A 17 CYS SG : rot 67:sc= 0.0354 USER MOD Set 3.2: A 22 SER OG : rot -132:sc= 1.32 USER MOD Set 3.3: A 35 CYS SG : rot 132:sc= 0.65 USER MOD Set 3.4: A 40 CYS SG : rot -120:sc= 0.256 USER MOD Single : A 13 SER OG : rot 26:sc= 0.1 USER MOD Single : A 15 LYS NZ :NH3+ 149:sc= -0.35 (180deg=-1.77!) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.341 X(o=-0.34,f=-0.015) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0176 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc=-0.00386 USER MOD Single : A 36 LYS NZ :NH3+ -155:sc= -0.0226 (180deg=-0.941) USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0285 USER MOD Single : A 45 CYS SG : rot -24:sc= 0.922 USER MOD Single : A 46 THR OG1 : rot -26:sc= -0.019 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0295 X(o=-0.03,f=0) USER MOD Single : A 52 TYR OH : rot 4:sc= -0.73 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.767 USER MOD Single : A 55 THR OG1 : rot -150:sc= 0.0369 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.096 -16.153 -29.475 1.00 54.55 N ATOM 2 CA SER A 13 -0.086 -16.539 -30.882 1.00 62.22 C ATOM 3 C SER A 13 1.087 -15.894 -31.614 1.00 1.40 C ATOM 4 O SER A 13 1.387 -16.242 -32.757 1.00 3.22 O ATOM 5 CB SER A 13 -1.403 -16.139 -31.551 1.00 43.24 C ATOM 6 OG SER A 13 -2.512 -16.696 -30.869 1.00 61.21 O ATOM 0 HA SER A 13 0.027 -17.622 -30.936 1.00 62.22 H new ATOM 0 HB2 SER A 13 -1.491 -15.053 -31.567 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.404 -16.475 -32.588 1.00 43.24 H new ATOM 0 HG SER A 13 -2.271 -16.864 -29.934 1.00 61.21 H new ATOM 12 N LEU A 14 1.746 -14.953 -30.947 1.00 72.42 N ATOM 13 CA LEU A 14 2.887 -14.258 -31.534 1.00 21.44 C ATOM 14 C LEU A 14 4.134 -15.135 -31.500 1.00 53.30 C ATOM 15 O LEU A 14 4.363 -15.874 -30.542 1.00 32.42 O ATOM 16 CB LEU A 14 3.150 -12.949 -30.787 1.00 41.33 C ATOM 17 CG LEU A 14 2.278 -11.760 -31.191 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.516 -11.395 -32.649 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.809 -12.069 -30.949 1.00 11.13 C ATOM 0 H LEU A 14 1.511 -14.654 -30.001 1.00 72.42 H new ATOM 0 HA LEU A 14 2.650 -14.035 -32.574 1.00 21.44 H new ATOM 0 HB2 LEU A 14 3.013 -13.129 -29.721 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.195 -12.674 -30.933 1.00 41.33 H new ATOM 0 HG LEU A 14 2.554 -10.905 -30.574 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.887 -10.547 -32.919 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.564 -11.130 -32.791 1.00 51.12 H new ATOM 0 HD13 LEU A 14 2.268 -12.247 -33.282 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.204 -11.211 -31.242 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.518 -12.938 -31.540 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.651 -12.280 -29.891 1.00 11.13 H new ATOM 31 N LYS A 15 4.941 -15.048 -32.553 1.00 1.33 N ATOM 32 CA LYS A 15 6.168 -15.831 -32.644 1.00 64.40 C ATOM 33 C LYS A 15 7.331 -15.097 -31.983 1.00 61.14 C ATOM 34 O LYS A 15 7.167 -13.994 -31.463 1.00 41.43 O ATOM 35 CB LYS A 15 6.502 -16.124 -34.108 1.00 20.11 C ATOM 36 CG LYS A 15 5.300 -16.549 -34.933 1.00 42.40 C ATOM 37 CD LYS A 15 4.575 -17.725 -34.298 1.00 32.14 C ATOM 38 CE LYS A 15 5.485 -18.939 -34.176 1.00 34.20 C ATOM 39 NZ LYS A 15 5.839 -19.226 -32.758 1.00 24.40 N ATOM 0 H LYS A 15 4.767 -14.443 -33.355 1.00 1.33 H new ATOM 0 HA LYS A 15 6.009 -16.773 -32.118 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.943 -15.234 -34.556 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.257 -16.909 -34.150 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.613 -15.709 -35.036 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.625 -16.820 -35.938 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.212 -17.440 -33.311 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.701 -17.982 -34.897 1.00 32.14 H new ATOM 0 HE2 LYS A 15 4.991 -19.808 -34.610 1.00 34.20 H new ATOM 0 HE3 LYS A 15 6.396 -18.770 -34.751 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.978 -20.249 -32.635 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 6.716 -18.725 -32.511 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 5.070 -18.904 -32.136 1.00 24.40 H new ATOM 53 N ALA A 16 8.507 -15.716 -32.010 1.00 11.23 N ATOM 54 CA ALA A 16 9.697 -15.121 -31.416 1.00 35.12 C ATOM 55 C ALA A 16 10.782 -14.902 -32.466 1.00 51.43 C ATOM 56 O ALA A 16 11.376 -15.857 -32.968 1.00 20.24 O ATOM 57 CB ALA A 16 10.221 -15.998 -30.289 1.00 5.14 C ATOM 0 H ALA A 16 8.660 -16.629 -32.437 1.00 11.23 H new ATOM 0 HA ALA A 16 9.421 -14.149 -31.006 1.00 35.12 H new ATOM 0 HB1 ALA A 16 11.110 -15.540 -29.855 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.454 -16.100 -29.521 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.475 -16.983 -30.682 1.00 5.14 H new ATOM 63 N CYS A 17 11.036 -13.640 -32.793 1.00 62.20 N ATOM 64 CA CYS A 17 12.049 -13.295 -33.784 1.00 74.52 C ATOM 65 C CYS A 17 13.373 -13.985 -33.471 1.00 62.20 C ATOM 66 O CYS A 17 13.673 -14.277 -32.313 1.00 40.35 O ATOM 67 CB CYS A 17 12.248 -11.780 -33.834 1.00 41.25 C ATOM 68 SG CYS A 17 13.081 -11.194 -35.329 1.00 12.21 S ATOM 0 H CYS A 17 10.554 -12.838 -32.386 1.00 62.20 H new ATOM 0 HA CYS A 17 11.702 -13.640 -34.758 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.275 -11.294 -33.759 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.827 -11.471 -32.964 1.00 41.25 H new ATOM 0 HG CYS A 17 12.317 -11.400 -36.360 1.00 12.21 H new ATOM 74 N ILE A 18 14.160 -14.243 -34.510 1.00 63.34 N ATOM 75 CA ILE A 18 15.451 -14.899 -34.345 1.00 40.43 C ATOM 76 C ILE A 18 16.526 -13.901 -33.927 1.00 70.44 C ATOM 77 O ILE A 18 17.692 -14.259 -33.765 1.00 15.35 O ATOM 78 CB ILE A 18 15.895 -15.601 -35.641 1.00 24.24 C ATOM 79 CG1 ILE A 18 16.035 -14.584 -36.776 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.904 -16.691 -36.020 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.474 -15.197 -38.087 1.00 72.43 C ATOM 0 H ILE A 18 13.926 -14.008 -35.475 1.00 63.34 H new ATOM 0 HA ILE A 18 15.327 -15.646 -33.561 1.00 40.43 H new ATOM 0 HB ILE A 18 16.867 -16.064 -35.470 1.00 24.24 H new ATOM 0 HG12 ILE A 18 15.079 -14.081 -36.922 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.755 -13.821 -36.482 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.232 -17.178 -36.938 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.849 -17.428 -35.218 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.919 -16.250 -36.175 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.552 -14.418 -38.845 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.445 -15.676 -37.958 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.742 -15.940 -38.404 1.00 72.43 H new ATOM 93 N ARG A 19 16.124 -12.645 -33.753 1.00 35.11 N ATOM 94 CA ARG A 19 17.052 -11.595 -33.352 1.00 51.21 C ATOM 95 C ARG A 19 17.000 -11.369 -31.844 1.00 31.31 C ATOM 96 O ARG A 19 17.944 -11.698 -31.124 1.00 23.30 O ATOM 97 CB ARG A 19 16.727 -10.292 -34.084 1.00 13.22 C ATOM 98 CG ARG A 19 16.750 -10.422 -35.599 1.00 53.33 C ATOM 99 CD ARG A 19 17.167 -9.121 -36.264 1.00 14.43 C ATOM 100 NE ARG A 19 18.619 -8.993 -36.355 1.00 15.31 N ATOM 101 CZ ARG A 19 19.234 -7.928 -36.859 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.526 -6.905 -37.315 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.559 -7.887 -36.907 1.00 0.44 N ATOM 0 H ARG A 19 15.162 -12.331 -33.884 1.00 35.11 H new ATOM 0 HA ARG A 19 18.059 -11.914 -33.620 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.741 -9.946 -33.772 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.443 -9.527 -33.782 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.439 -11.216 -35.887 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.762 -10.713 -35.955 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.735 -9.070 -37.264 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.764 -8.280 -35.700 1.00 14.43 H new ATOM 0 HE ARG A 19 19.193 -9.764 -36.013 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.507 -6.934 -37.280 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.000 -6.089 -37.701 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.107 -8.673 -36.557 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.030 -7.069 -37.294 1.00 0.44 H new ATOM 117 N CYS A 20 15.893 -10.806 -31.373 1.00 40.24 N ATOM 118 CA CYS A 20 15.718 -10.536 -29.950 1.00 64.12 C ATOM 119 C CYS A 20 14.431 -11.167 -29.430 1.00 61.01 C ATOM 120 O CYS A 20 13.907 -10.767 -28.392 1.00 15.34 O ATOM 121 CB CYS A 20 15.700 -9.029 -29.696 1.00 44.34 C ATOM 122 SG CYS A 20 14.604 -8.106 -30.799 1.00 71.43 S ATOM 0 H CYS A 20 15.103 -10.528 -31.955 1.00 40.24 H new ATOM 0 HA CYS A 20 16.559 -10.978 -29.415 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.395 -8.849 -28.665 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.713 -8.642 -29.801 1.00 44.34 H new ATOM 0 HG CYS A 20 14.656 -6.841 -30.504 1.00 71.43 H new ATOM 128 N ASN A 21 13.927 -12.157 -30.161 1.00 52.45 N ATOM 129 CA ASN A 21 12.699 -12.843 -29.774 1.00 43.11 C ATOM 130 C ASN A 21 11.579 -11.843 -29.507 1.00 25.21 C ATOM 131 O ASN A 21 11.206 -11.605 -28.358 1.00 11.14 O ATOM 132 CB ASN A 21 12.939 -13.700 -28.530 1.00 25.00 C ATOM 133 CG ASN A 21 14.034 -14.729 -28.739 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.948 -14.854 -27.924 1.00 52.22 O ATOM 135 ND2 ASN A 21 13.945 -15.472 -29.836 1.00 70.13 N ATOM 0 H ASN A 21 14.349 -12.501 -31.023 1.00 52.45 H new ATOM 0 HA ASN A 21 12.398 -13.488 -30.599 1.00 43.11 H new ATOM 0 HB2 ASN A 21 13.206 -13.054 -27.693 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.014 -14.208 -28.258 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.652 -16.181 -30.031 1.00 70.13 H new ATOM 0 HD22 ASN A 21 13.170 -15.334 -30.484 1.00 70.13 H new ATOM 142 N SER A 22 11.045 -11.261 -30.577 1.00 72.44 N ATOM 143 CA SER A 22 9.969 -10.285 -30.458 1.00 71.51 C ATOM 144 C SER A 22 8.650 -10.866 -30.961 1.00 60.42 C ATOM 145 O SER A 22 8.617 -11.849 -31.700 1.00 13.13 O ATOM 146 CB SER A 22 10.312 -9.017 -31.243 1.00 40.32 C ATOM 147 OG SER A 22 9.558 -8.938 -32.440 1.00 55.02 O ATOM 0 H SER A 22 11.340 -11.449 -31.535 1.00 72.44 H new ATOM 0 HA SER A 22 9.857 -10.032 -29.404 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.115 -8.140 -30.627 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.376 -9.008 -31.479 1.00 40.32 H new ATOM 0 HG SER A 22 10.153 -8.723 -33.188 1.00 55.02 H new ATOM 153 N PRO A 23 7.536 -10.243 -30.550 1.00 72.43 N ATOM 154 CA PRO A 23 6.193 -10.680 -30.946 1.00 15.11 C ATOM 155 C PRO A 23 5.911 -10.421 -32.422 1.00 53.44 C ATOM 156 O PRO A 23 5.573 -9.304 -32.812 1.00 32.33 O ATOM 157 CB PRO A 23 5.271 -9.830 -30.068 1.00 14.23 C ATOM 158 CG PRO A 23 6.067 -8.613 -29.748 1.00 55.40 C ATOM 159 CD PRO A 23 7.500 -9.065 -29.668 1.00 62.45 C ATOM 0 HA PRO A 23 6.058 -11.754 -30.815 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.350 -9.574 -30.593 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.984 -10.364 -29.162 1.00 14.23 H new ATOM 0 HG2 PRO A 23 5.941 -7.851 -30.517 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.744 -8.172 -28.805 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.186 -8.288 -30.007 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.785 -9.319 -28.647 1.00 62.45 H new ATOM 167 N ALA A 24 6.053 -11.459 -33.239 1.00 62.21 N ATOM 168 CA ALA A 24 5.811 -11.344 -34.671 1.00 41.21 C ATOM 169 C ALA A 24 4.425 -11.863 -35.037 1.00 65.22 C ATOM 170 O ALA A 24 4.071 -12.998 -34.716 1.00 50.24 O ATOM 171 CB ALA A 24 6.881 -12.096 -35.449 1.00 33.23 C ATOM 0 H ALA A 24 6.335 -12.390 -32.933 1.00 62.21 H new ATOM 0 HA ALA A 24 5.857 -10.288 -34.939 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.688 -12.002 -36.518 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.860 -11.677 -35.219 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.862 -13.149 -35.169 1.00 33.23 H new ATOM 177 N LYS A 25 3.644 -11.027 -35.711 1.00 1.21 N ATOM 178 CA LYS A 25 2.295 -11.400 -36.122 1.00 31.24 C ATOM 179 C LYS A 25 2.304 -12.731 -36.868 1.00 23.15 C ATOM 180 O LYS A 25 2.755 -12.810 -38.010 1.00 34.45 O ATOM 181 CB LYS A 25 1.689 -10.310 -37.008 1.00 11.43 C ATOM 182 CG LYS A 25 0.358 -10.699 -37.626 1.00 64.31 C ATOM 183 CD LYS A 25 -0.669 -11.050 -36.562 1.00 22.54 C ATOM 184 CE LYS A 25 -0.948 -9.869 -35.645 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.994 -10.186 -34.634 1.00 72.30 N ATOM 0 H LYS A 25 3.922 -10.085 -35.985 1.00 1.21 H new ATOM 0 HA LYS A 25 1.685 -11.509 -35.225 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.554 -9.405 -36.415 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.393 -10.068 -37.804 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.015 -9.876 -38.236 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.500 -11.551 -38.291 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.596 -11.368 -37.040 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.310 -11.893 -35.972 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.028 -9.579 -35.137 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -1.267 -9.014 -36.241 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.155 -9.356 -34.029 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.879 -10.439 -35.118 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.679 -10.986 -34.048 1.00 72.30 H new ATOM 199 N TYR A 26 1.800 -13.773 -36.215 1.00 14.54 N ATOM 200 CA TYR A 26 1.750 -15.100 -36.817 1.00 5.43 C ATOM 201 C TYR A 26 0.522 -15.247 -37.710 1.00 41.45 C ATOM 202 O TYR A 26 -0.598 -14.940 -37.301 1.00 13.24 O ATOM 203 CB TYR A 26 1.736 -16.176 -35.730 1.00 74.34 C ATOM 204 CG TYR A 26 1.436 -17.561 -36.253 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.060 -18.043 -37.398 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.529 -18.390 -35.604 1.00 43.44 C ATOM 207 CE1 TYR A 26 1.788 -19.309 -37.881 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.252 -19.657 -36.079 1.00 11.23 C ATOM 209 CZ TYR A 26 0.885 -20.112 -37.217 1.00 31.42 C ATOM 210 OH TYR A 26 0.611 -21.374 -37.694 1.00 2.15 O ATOM 0 H TYR A 26 1.421 -13.724 -35.269 1.00 14.54 H new ATOM 0 HA TYR A 26 2.641 -15.226 -37.432 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.704 -16.188 -35.230 1.00 74.34 H new ATOM 0 HB3 TYR A 26 0.992 -15.912 -34.978 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.770 -17.417 -37.919 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.032 -18.037 -34.712 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.280 -19.667 -38.773 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.456 -20.288 -35.562 1.00 11.23 H new ATOM 0 HH TYR A 26 1.378 -21.703 -38.208 1.00 2.15 H new ATOM 220 N ASP A 27 0.741 -15.720 -38.932 1.00 73.02 N ATOM 221 CA ASP A 27 -0.347 -15.911 -39.884 1.00 4.15 C ATOM 222 C ASP A 27 -0.413 -17.362 -40.351 1.00 35.32 C ATOM 223 O ASP A 27 0.222 -17.736 -41.338 1.00 41.34 O ATOM 224 CB ASP A 27 -0.170 -14.983 -41.086 1.00 31.34 C ATOM 225 CG ASP A 27 -1.192 -13.864 -41.110 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.251 -13.095 -40.128 1.00 1.34 O ATOM 227 OD2 ASP A 27 -1.932 -13.756 -42.110 1.00 24.34 O ATOM 0 H ASP A 27 1.662 -15.978 -39.287 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.283 -15.667 -39.381 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.832 -14.555 -41.066 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.250 -15.564 -42.005 1.00 31.34 H new ATOM 232 N CYS A 28 -1.183 -18.174 -39.635 1.00 72.43 N ATOM 233 CA CYS A 28 -1.330 -19.585 -39.975 1.00 42.21 C ATOM 234 C CYS A 28 -1.761 -19.752 -41.428 1.00 42.24 C ATOM 235 O CYS A 28 -1.505 -20.784 -42.048 1.00 13.44 O ATOM 236 CB CYS A 28 -2.347 -20.251 -39.048 1.00 63.42 C ATOM 237 SG CYS A 28 -3.947 -19.412 -38.983 1.00 43.22 S ATOM 0 H CYS A 28 -1.715 -17.880 -38.816 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.361 -20.068 -39.845 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.501 -21.279 -39.375 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.931 -20.295 -38.042 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.740 -20.051 -38.175 1.00 43.22 H new ATOM 243 N TYR A 29 -2.420 -18.731 -41.965 1.00 21.53 N ATOM 244 CA TYR A 29 -2.892 -18.767 -43.345 1.00 33.20 C ATOM 245 C TYR A 29 -1.769 -19.172 -44.294 1.00 53.22 C ATOM 246 O TYR A 29 -1.953 -20.025 -45.164 1.00 74.22 O ATOM 247 CB TYR A 29 -3.450 -17.401 -43.750 1.00 74.22 C ATOM 248 CG TYR A 29 -4.872 -17.456 -44.259 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.947 -17.457 -43.379 1.00 41.51 C ATOM 250 CD2 TYR A 29 -5.141 -17.506 -45.621 1.00 34.34 C ATOM 251 CE1 TYR A 29 -7.249 -17.506 -43.841 1.00 70.24 C ATOM 252 CE2 TYR A 29 -6.439 -17.555 -46.092 1.00 1.15 C ATOM 253 CZ TYR A 29 -7.489 -17.556 -45.198 1.00 14.31 C ATOM 254 OH TYR A 29 -8.784 -17.604 -45.662 1.00 20.23 O ATOM 0 H TYR A 29 -2.639 -17.869 -41.466 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.686 -19.511 -43.412 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.406 -16.731 -42.892 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.812 -16.972 -44.523 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.762 -17.419 -42.316 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -4.321 -17.507 -46.324 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -8.073 -17.505 -43.143 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -6.630 -17.592 -47.154 1.00 1.15 H new ATOM 0 HH TYR A 29 -8.780 -17.634 -46.642 1.00 20.23 H new ATOM 264 N LEU A 30 -0.605 -18.556 -44.120 1.00 4.24 N ATOM 265 CA LEU A 30 0.550 -18.851 -44.961 1.00 14.30 C ATOM 266 C LEU A 30 1.734 -19.314 -44.117 1.00 30.32 C ATOM 267 O LEU A 30 2.863 -19.383 -44.600 1.00 44.31 O ATOM 268 CB LEU A 30 0.943 -17.617 -45.775 1.00 14.34 C ATOM 269 CG LEU A 30 -0.186 -16.941 -46.554 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.374 -15.890 -47.500 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.999 -17.974 -47.321 1.00 31.10 C ATOM 0 H LEU A 30 -0.436 -17.849 -43.404 1.00 4.24 H new ATOM 0 HA LEU A 30 0.275 -19.656 -45.643 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.380 -16.883 -45.098 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.723 -17.904 -46.480 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.846 -16.445 -45.843 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.444 -15.419 -48.046 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.911 -15.134 -46.927 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.057 -16.363 -48.206 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.798 -17.474 -47.869 1.00 31.10 H new ATOM 0 HD22 LEU A 30 -0.351 -18.499 -48.023 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.431 -18.689 -46.621 1.00 31.10 H new ATOM 283 N GLN A 31 1.465 -19.632 -42.854 1.00 30.13 N ATOM 284 CA GLN A 31 2.508 -20.090 -41.944 1.00 62.14 C ATOM 285 C GLN A 31 3.695 -19.133 -41.951 1.00 23.35 C ATOM 286 O GLN A 31 4.844 -19.556 -42.077 1.00 45.25 O ATOM 287 CB GLN A 31 2.968 -21.497 -42.329 1.00 64.41 C ATOM 288 CG GLN A 31 1.947 -22.579 -42.018 1.00 15.13 C ATOM 289 CD GLN A 31 1.421 -22.493 -40.598 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.324 -22.304 -39.643 1.00 1.42 O flip ATOM 291 NE2 GLN A 31 0.217 -22.596 -40.363 1.00 32.40 N flip ATOM 0 H GLN A 31 0.535 -19.581 -42.439 1.00 30.13 H new ATOM 0 HA GLN A 31 2.092 -20.115 -40.937 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.193 -21.517 -43.395 1.00 64.41 H new ATOM 0 HB3 GLN A 31 3.896 -21.723 -41.803 1.00 64.41 H new ATOM 0 HG2 GLN A 31 1.114 -22.498 -42.716 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.401 -23.558 -42.175 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.441 -22.741 -41.128 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.122 -22.537 -39.403 1.00 32.40 H new ATOM 300 N ARG A 32 3.410 -17.843 -41.814 1.00 62.41 N ATOM 301 CA ARG A 32 4.454 -16.826 -41.807 1.00 24.12 C ATOM 302 C ARG A 32 4.332 -15.929 -40.578 1.00 22.40 C ATOM 303 O ARG A 32 3.273 -15.854 -39.955 1.00 34.44 O ATOM 304 CB ARG A 32 4.380 -15.978 -43.078 1.00 34.23 C ATOM 305 CG ARG A 32 3.060 -15.242 -43.244 1.00 2.22 C ATOM 306 CD ARG A 32 3.278 -13.781 -43.605 1.00 13.30 C ATOM 307 NE ARG A 32 4.160 -13.629 -44.760 1.00 43.31 N ATOM 308 CZ ARG A 32 4.344 -12.478 -45.396 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.711 -11.384 -44.993 1.00 74.14 N ATOM 310 NH2 ARG A 32 5.162 -12.418 -46.439 1.00 70.13 N ATOM 0 H ARG A 32 2.464 -17.477 -41.706 1.00 62.41 H new ATOM 0 HA ARG A 32 5.418 -17.333 -41.772 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.192 -15.251 -43.068 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.539 -16.621 -43.943 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.468 -15.725 -44.021 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.487 -15.308 -42.319 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.317 -13.313 -43.818 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.705 -13.256 -42.751 1.00 13.30 H new ATOM 0 HE ARG A 32 4.661 -14.451 -45.096 1.00 43.31 H new ATOM 0 HH11 ARG A 32 3.081 -11.425 -44.192 1.00 74.14 H new ATOM 0 HH12 ARG A 32 3.855 -10.502 -45.484 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.650 -13.257 -46.753 1.00 70.13 H new ATOM 0 HH22 ARG A 32 5.302 -11.533 -46.927 1.00 70.13 H new ATOM 324 N ALA A 33 5.423 -15.254 -40.234 1.00 72.40 N ATOM 325 CA ALA A 33 5.438 -14.362 -39.081 1.00 21.14 C ATOM 326 C ALA A 33 6.051 -13.012 -39.438 1.00 52.21 C ATOM 327 O ALA A 33 7.077 -12.944 -40.117 1.00 45.10 O ATOM 328 CB ALA A 33 6.200 -15.002 -37.929 1.00 72.44 C ATOM 0 H ALA A 33 6.309 -15.308 -40.737 1.00 72.40 H new ATOM 0 HA ALA A 33 4.407 -14.192 -38.771 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.203 -14.325 -37.075 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.717 -15.938 -37.649 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.226 -15.202 -38.238 1.00 72.44 H new ATOM 334 N THR A 34 5.417 -11.939 -38.976 1.00 23.15 N ATOM 335 CA THR A 34 5.899 -10.591 -39.249 1.00 33.41 C ATOM 336 C THR A 34 6.361 -9.903 -37.969 1.00 5.30 C ATOM 337 O THR A 34 5.554 -9.592 -37.093 1.00 54.04 O ATOM 338 CB THR A 34 4.811 -9.729 -39.917 1.00 43.13 C ATOM 339 OG1 THR A 34 3.593 -10.475 -40.024 1.00 65.22 O ATOM 340 CG2 THR A 34 5.254 -9.271 -41.297 1.00 71.24 C ATOM 0 H THR A 34 4.569 -11.977 -38.411 1.00 23.15 H new ATOM 0 HA THR A 34 6.743 -10.690 -39.931 1.00 33.41 H new ATOM 0 HB THR A 34 4.644 -8.848 -39.297 1.00 43.13 H new ATOM 0 HG1 THR A 34 2.906 -9.920 -40.448 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.469 -8.664 -41.748 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.165 -8.679 -41.209 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.446 -10.141 -41.925 1.00 71.24 H new ATOM 348 N CYS A 35 7.665 -9.668 -37.868 1.00 73.14 N ATOM 349 CA CYS A 35 8.235 -9.017 -36.694 1.00 75.31 C ATOM 350 C CYS A 35 7.678 -7.606 -36.531 1.00 1.03 C ATOM 351 O CYS A 35 7.916 -6.733 -37.364 1.00 30.33 O ATOM 352 CB CYS A 35 9.760 -8.966 -36.803 1.00 1.31 C ATOM 353 SG CYS A 35 10.587 -8.355 -35.316 1.00 73.42 S ATOM 0 H CYS A 35 8.347 -9.918 -38.584 1.00 73.14 H new ATOM 0 HA CYS A 35 7.960 -9.601 -35.816 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.131 -9.966 -37.027 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.032 -8.329 -37.645 1.00 1.31 H new ATOM 0 HG CYS A 35 11.568 -9.150 -35.008 1.00 73.42 H new ATOM 359 N LYS A 36 6.933 -7.391 -35.451 1.00 32.33 N ATOM 360 CA LYS A 36 6.342 -6.088 -35.177 1.00 1.23 C ATOM 361 C LYS A 36 7.254 -5.252 -34.285 1.00 72.43 C ATOM 362 O LYS A 36 6.789 -4.572 -33.369 1.00 75.23 O ATOM 363 CB LYS A 36 4.973 -6.256 -34.511 1.00 33.23 C ATOM 364 CG LYS A 36 3.964 -6.994 -35.374 1.00 74.31 C ATOM 365 CD LYS A 36 3.427 -6.108 -36.485 1.00 42.52 C ATOM 366 CE LYS A 36 3.128 -6.910 -37.743 1.00 43.52 C ATOM 367 NZ LYS A 36 1.672 -7.184 -37.892 1.00 24.20 N ATOM 0 H LYS A 36 6.725 -8.104 -34.752 1.00 32.33 H new ATOM 0 HA LYS A 36 6.217 -5.567 -36.126 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.099 -6.795 -33.572 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.576 -5.272 -34.263 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.432 -7.878 -35.807 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.138 -7.342 -34.753 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.519 -5.608 -36.147 1.00 42.52 H new ATOM 0 HD3 LYS A 36 4.154 -5.328 -36.713 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.486 -6.364 -38.616 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.674 -7.853 -37.711 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.537 -8.039 -38.468 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.248 -7.329 -36.953 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.213 -6.376 -38.358 1.00 24.20 H new ATOM 381 N ARG A 37 8.553 -5.308 -34.557 1.00 23.51 N ATOM 382 CA ARG A 37 9.530 -4.556 -33.778 1.00 24.52 C ATOM 383 C ARG A 37 9.834 -3.213 -34.437 1.00 41.40 C ATOM 384 O ARG A 37 9.771 -3.084 -35.659 1.00 10.41 O ATOM 385 CB ARG A 37 10.819 -5.363 -33.623 1.00 54.40 C ATOM 386 CG ARG A 37 11.765 -4.804 -32.573 1.00 3.43 C ATOM 387 CD ARG A 37 12.800 -3.877 -33.192 1.00 15.42 C ATOM 388 NE ARG A 37 13.116 -2.750 -32.319 1.00 74.32 N ATOM 389 CZ ARG A 37 14.235 -2.039 -32.412 1.00 41.30 C ATOM 390 NH1 ARG A 37 15.140 -2.339 -33.335 1.00 71.50 N ATOM 391 NH2 ARG A 37 14.451 -1.028 -31.582 1.00 51.00 N ATOM 0 H ARG A 37 8.954 -5.866 -35.311 1.00 23.51 H new ATOM 0 HA ARG A 37 9.105 -4.369 -32.792 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.565 -6.390 -33.361 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.334 -5.397 -34.583 1.00 54.40 H new ATOM 0 HG2 ARG A 37 11.194 -4.262 -31.819 1.00 3.43 H new ATOM 0 HG3 ARG A 37 12.269 -5.624 -32.062 1.00 3.43 H new ATOM 0 HD2 ARG A 37 13.710 -4.439 -33.403 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.428 -3.504 -34.146 1.00 15.42 H new ATOM 0 HE ARG A 37 12.441 -2.494 -31.598 1.00 74.32 H new ATOM 0 HH11 ARG A 37 14.977 -3.117 -33.975 1.00 71.50 H new ATOM 0 HH12 ARG A 37 15.998 -1.792 -33.405 1.00 71.50 H new ATOM 0 HH21 ARG A 37 13.758 -0.795 -30.871 1.00 51.00 H new ATOM 0 HH22 ARG A 37 15.310 -0.483 -31.655 1.00 51.00 H new ATOM 405 N GLU A 38 10.162 -2.219 -33.619 1.00 11.22 N ATOM 406 CA GLU A 38 10.474 -0.887 -34.123 1.00 72.42 C ATOM 407 C GLU A 38 11.884 -0.842 -34.705 1.00 51.14 C ATOM 408 O GLU A 38 12.733 -0.081 -34.245 1.00 12.24 O ATOM 409 CB GLU A 38 10.338 0.150 -33.006 1.00 2.35 C ATOM 410 CG GLU A 38 9.964 1.536 -33.504 1.00 42.51 C ATOM 411 CD GLU A 38 10.912 2.047 -34.572 1.00 73.45 C ATOM 412 OE1 GLU A 38 10.657 1.782 -35.766 1.00 1.51 O ATOM 413 OE2 GLU A 38 11.906 2.711 -34.215 1.00 11.11 O ATOM 0 H GLU A 38 10.219 -2.310 -32.605 1.00 11.22 H new ATOM 0 HA GLU A 38 9.764 -0.651 -34.916 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.582 -0.189 -32.298 1.00 2.35 H new ATOM 0 HB3 GLU A 38 11.280 0.211 -32.462 1.00 2.35 H new ATOM 0 HG2 GLU A 38 8.950 1.513 -33.904 1.00 42.51 H new ATOM 0 HG3 GLU A 38 9.960 2.231 -32.664 1.00 42.51 H new ATOM 420 N GLY A 39 12.124 -1.664 -35.722 1.00 41.14 N ATOM 421 CA GLY A 39 13.432 -1.703 -36.351 1.00 53.24 C ATOM 422 C GLY A 39 13.566 -2.845 -37.338 1.00 45.11 C ATOM 423 O GLY A 39 14.271 -2.728 -38.341 1.00 31.14 O ATOM 0 H GLY A 39 11.437 -2.303 -36.122 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.613 -0.759 -36.865 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.199 -1.799 -35.582 1.00 53.24 H new ATOM 427 N CYS A 40 12.891 -3.953 -37.054 1.00 64.25 N ATOM 428 CA CYS A 40 12.940 -5.123 -37.925 1.00 15.44 C ATOM 429 C CYS A 40 11.901 -5.017 -39.036 1.00 64.11 C ATOM 430 O CYS A 40 12.225 -4.673 -40.172 1.00 5.04 O ATOM 431 CB CYS A 40 12.709 -6.398 -37.112 1.00 52.50 C ATOM 432 SG CYS A 40 14.213 -7.346 -36.783 1.00 3.34 S ATOM 0 H CYS A 40 12.303 -4.066 -36.228 1.00 64.25 H new ATOM 0 HA CYS A 40 13.929 -5.166 -38.381 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.245 -6.132 -36.162 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.001 -7.033 -37.645 1.00 52.50 H new ATOM 0 HG CYS A 40 14.092 -8.539 -37.285 1.00 3.34 H new ATOM 438 N GLY A 41 10.651 -5.318 -38.701 1.00 63.34 N ATOM 439 CA GLY A 41 9.583 -5.255 -39.682 1.00 1.13 C ATOM 440 C GLY A 41 9.937 -5.968 -40.971 1.00 72.40 C ATOM 441 O GLY A 41 10.035 -5.344 -42.028 1.00 30.33 O ATOM 0 H GLY A 41 10.358 -5.605 -37.767 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.681 -5.699 -39.261 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.354 -4.212 -39.899 1.00 1.13 H new ATOM 445 N PHE A 42 10.130 -7.280 -40.885 1.00 73.22 N ATOM 446 CA PHE A 42 10.477 -8.080 -42.055 1.00 70.21 C ATOM 447 C PHE A 42 9.604 -9.329 -42.138 1.00 50.02 C ATOM 448 O PHE A 42 9.207 -9.890 -41.117 1.00 63.35 O ATOM 449 CB PHE A 42 11.954 -8.478 -42.006 1.00 1.45 C ATOM 450 CG PHE A 42 12.281 -9.433 -40.893 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.167 -9.041 -39.569 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.702 -10.723 -41.172 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.467 -9.917 -38.545 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.003 -11.605 -40.151 1.00 70.54 C ATOM 455 CZ PHE A 42 12.885 -11.201 -38.835 1.00 63.12 C ATOM 0 H PHE A 42 10.052 -7.812 -40.018 1.00 73.22 H new ATOM 0 HA PHE A 42 10.300 -7.475 -42.944 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.231 -8.932 -42.957 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.561 -7.579 -41.893 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.840 -8.039 -39.335 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.796 -11.043 -42.199 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.375 -9.598 -37.517 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.330 -12.608 -40.382 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.119 -11.888 -38.035 1.00 63.12 H new ATOM 465 N ASP A 43 9.310 -9.757 -43.360 1.00 10.15 N ATOM 466 CA ASP A 43 8.485 -10.940 -43.579 1.00 22.42 C ATOM 467 C ASP A 43 9.343 -12.200 -43.621 1.00 12.33 C ATOM 468 O ASP A 43 10.450 -12.192 -44.160 1.00 53.25 O ATOM 469 CB ASP A 43 7.693 -10.802 -44.880 1.00 53.24 C ATOM 470 CG ASP A 43 8.535 -11.106 -46.104 1.00 30.14 C ATOM 471 OD1 ASP A 43 8.596 -12.288 -46.503 1.00 54.03 O ATOM 472 OD2 ASP A 43 9.131 -10.162 -46.663 1.00 33.01 O ATOM 0 H ASP A 43 9.631 -9.303 -44.215 1.00 10.15 H new ATOM 0 HA ASP A 43 7.787 -11.026 -42.746 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.837 -11.476 -44.854 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.298 -9.789 -44.956 1.00 53.24 H new ATOM 477 N TYR A 44 8.825 -13.281 -43.049 1.00 2.32 N ATOM 478 CA TYR A 44 9.544 -14.549 -43.018 1.00 44.10 C ATOM 479 C TYR A 44 8.635 -15.682 -42.553 1.00 75.24 C ATOM 480 O TYR A 44 7.673 -15.457 -41.817 1.00 34.10 O ATOM 481 CB TYR A 44 10.762 -14.446 -42.097 1.00 33.51 C ATOM 482 CG TYR A 44 10.412 -14.090 -40.671 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.060 -12.792 -40.324 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.435 -15.051 -39.668 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.740 -12.461 -39.022 1.00 42.45 C ATOM 486 CE2 TYR A 44 10.115 -14.730 -38.363 1.00 41.44 C ATOM 487 CZ TYR A 44 9.769 -13.433 -38.045 1.00 43.31 C ATOM 488 OH TYR A 44 9.452 -13.109 -36.745 1.00 24.35 O ATOM 0 H TYR A 44 7.909 -13.305 -42.600 1.00 2.32 H new ATOM 0 HA TYR A 44 9.880 -14.771 -44.031 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.295 -15.397 -42.105 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.445 -13.694 -42.493 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.036 -12.027 -41.086 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.708 -16.067 -39.913 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.469 -11.446 -38.771 1.00 42.45 H new ATOM 0 HE2 TYR A 44 10.136 -15.490 -37.596 1.00 41.44 H new ATOM 0 HH TYR A 44 9.520 -13.909 -36.183 1.00 24.35 H new ATOM 498 N CYS A 45 8.945 -16.897 -42.989 1.00 24.21 N ATOM 499 CA CYS A 45 8.155 -18.067 -42.617 1.00 33.24 C ATOM 500 C CYS A 45 8.355 -18.412 -41.145 1.00 42.22 C ATOM 501 O CYS A 45 9.472 -18.366 -40.631 1.00 42.24 O ATOM 502 CB CYS A 45 8.536 -19.263 -43.491 1.00 65.31 C ATOM 503 SG CYS A 45 7.121 -20.191 -44.129 1.00 72.22 S ATOM 0 H CYS A 45 9.737 -17.099 -43.600 1.00 24.21 H new ATOM 0 HA CYS A 45 7.103 -17.831 -42.776 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.134 -18.910 -44.331 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.167 -19.937 -42.911 1.00 65.31 H new ATOM 0 HG CYS A 45 6.096 -20.008 -43.351 1.00 72.22 H new ATOM 509 N THR A 46 7.263 -18.759 -40.471 1.00 45.13 N ATOM 510 CA THR A 46 7.316 -19.111 -39.058 1.00 53.23 C ATOM 511 C THR A 46 7.773 -20.552 -38.867 1.00 75.43 C ATOM 512 O THR A 46 8.086 -20.973 -37.752 1.00 12.30 O ATOM 513 CB THR A 46 5.946 -18.924 -38.381 1.00 33.02 C ATOM 514 OG1 THR A 46 6.013 -19.349 -37.014 1.00 50.32 O ATOM 515 CG2 THR A 46 4.869 -19.713 -39.110 1.00 60.34 C ATOM 0 H THR A 46 6.330 -18.804 -40.882 1.00 45.13 H new ATOM 0 HA THR A 46 8.037 -18.440 -38.592 1.00 53.23 H new ATOM 0 HB THR A 46 5.688 -17.866 -38.420 1.00 33.02 H new ATOM 0 HG1 THR A 46 6.720 -20.021 -36.915 1.00 50.32 H new ATOM 0 HG21 THR A 46 3.910 -19.565 -38.613 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.800 -19.368 -40.142 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.124 -20.773 -39.099 1.00 60.34 H new ATOM 523 N LYS A 47 7.811 -21.305 -39.960 1.00 73.01 N ATOM 524 CA LYS A 47 8.232 -22.701 -39.914 1.00 3.20 C ATOM 525 C LYS A 47 9.749 -22.815 -40.027 1.00 40.13 C ATOM 526 O LYS A 47 10.389 -23.504 -39.231 1.00 32.23 O ATOM 527 CB LYS A 47 7.564 -23.494 -41.040 1.00 12.33 C ATOM 528 CG LYS A 47 6.049 -23.391 -41.042 1.00 54.30 C ATOM 529 CD LYS A 47 5.417 -24.451 -40.155 1.00 42.31 C ATOM 530 CE LYS A 47 5.174 -23.928 -38.748 1.00 5.03 C ATOM 531 NZ LYS A 47 5.450 -24.964 -37.716 1.00 41.35 N ATOM 0 H LYS A 47 7.555 -20.972 -40.890 1.00 73.01 H new ATOM 0 HA LYS A 47 7.925 -23.116 -38.954 1.00 3.20 H new ATOM 0 HB2 LYS A 47 7.945 -23.140 -41.998 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.848 -24.543 -40.952 1.00 12.33 H new ATOM 0 HG2 LYS A 47 5.750 -22.401 -40.697 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.677 -23.499 -42.061 1.00 54.30 H new ATOM 0 HD2 LYS A 47 4.473 -24.776 -40.591 1.00 42.31 H new ATOM 0 HD3 LYS A 47 6.066 -25.325 -40.112 1.00 42.31 H new ATOM 0 HE2 LYS A 47 5.808 -23.059 -38.569 1.00 5.03 H new ATOM 0 HE3 LYS A 47 4.141 -23.593 -38.659 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 5.273 -24.568 -36.771 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 4.828 -25.783 -37.871 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 6.443 -25.266 -37.784 1.00 41.35 H new ATOM 545 N CYS A 48 10.316 -22.138 -41.018 1.00 22.31 N ATOM 546 CA CYS A 48 11.758 -22.163 -41.234 1.00 44.21 C ATOM 547 C CYS A 48 12.430 -20.969 -40.563 1.00 62.21 C ATOM 548 O CYS A 48 13.653 -20.931 -40.418 1.00 41.41 O ATOM 549 CB CYS A 48 12.071 -22.164 -42.731 1.00 21.14 C ATOM 550 SG CYS A 48 11.574 -23.677 -43.588 1.00 44.03 S ATOM 0 H CYS A 48 9.800 -21.565 -41.685 1.00 22.31 H new ATOM 0 HA CYS A 48 12.151 -23.076 -40.787 1.00 44.21 H new ATOM 0 HB2 CYS A 48 11.571 -21.315 -43.196 1.00 21.14 H new ATOM 0 HB3 CYS A 48 13.142 -22.017 -42.867 1.00 21.14 H new ATOM 0 HG CYS A 48 11.878 -23.582 -44.848 1.00 44.03 H new ATOM 556 N LEU A 49 11.623 -19.995 -40.157 1.00 50.22 N ATOM 557 CA LEU A 49 12.139 -18.798 -39.501 1.00 13.21 C ATOM 558 C LEU A 49 13.139 -18.075 -40.398 1.00 25.14 C ATOM 559 O LEU A 49 13.994 -17.329 -39.917 1.00 12.53 O ATOM 560 CB LEU A 49 12.801 -19.165 -38.172 1.00 40.10 C ATOM 561 CG LEU A 49 11.880 -19.756 -37.104 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.625 -19.919 -35.788 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.649 -18.880 -36.917 1.00 44.23 C ATOM 0 H LEU A 49 10.609 -20.010 -40.270 1.00 50.22 H new ATOM 0 HA LEU A 49 11.300 -18.129 -39.309 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.599 -19.881 -38.372 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.271 -18.270 -37.764 1.00 40.10 H new ATOM 0 HG LEU A 49 11.553 -20.741 -37.438 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.954 -20.341 -35.040 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.475 -20.587 -35.931 1.00 14.02 H new ATOM 0 HD13 LEU A 49 12.981 -18.946 -35.449 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.005 -19.316 -36.153 1.00 44.23 H new ATOM 0 HD22 LEU A 49 10.957 -17.882 -36.606 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.103 -18.814 -37.858 1.00 44.23 H new ATOM 575 N CYS A 50 13.025 -18.299 -41.702 1.00 33.02 N ATOM 576 CA CYS A 50 13.918 -17.667 -42.667 1.00 23.04 C ATOM 577 C CYS A 50 13.127 -16.889 -43.713 1.00 52.34 C ATOM 578 O CYS A 50 11.897 -16.884 -43.698 1.00 11.33 O ATOM 579 CB CYS A 50 14.792 -18.720 -43.350 1.00 4.21 C ATOM 580 SG CYS A 50 16.171 -19.305 -42.337 1.00 43.42 S ATOM 0 H CYS A 50 12.323 -18.913 -42.116 1.00 33.02 H new ATOM 0 HA CYS A 50 14.558 -16.968 -42.128 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.169 -19.572 -43.623 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.187 -18.303 -44.277 1.00 4.21 H new ATOM 0 HG CYS A 50 16.850 -20.194 -43.000 1.00 43.42 H new ATOM 586 N ASN A 51 13.842 -16.229 -44.619 1.00 4.31 N ATOM 587 CA ASN A 51 13.206 -15.446 -45.672 1.00 50.42 C ATOM 588 C ASN A 51 12.120 -16.256 -46.373 1.00 63.31 C ATOM 589 O ASN A 51 12.391 -17.315 -46.941 1.00 45.33 O ATOM 590 CB ASN A 51 14.248 -14.980 -46.690 1.00 31.11 C ATOM 591 CG ASN A 51 15.221 -13.975 -46.103 1.00 63.22 C ATOM 592 OD1 ASN A 51 14.962 -12.771 -46.102 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.348 -14.466 -45.601 1.00 73.32 N ATOM 0 H ASN A 51 14.862 -16.221 -44.645 1.00 4.31 H new ATOM 0 HA ASN A 51 12.743 -14.574 -45.211 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.801 -15.843 -47.061 1.00 31.11 H new ATOM 0 HB3 ASN A 51 13.742 -14.534 -47.546 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.041 -13.838 -45.193 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.521 -15.471 -45.623 1.00 73.32 H new ATOM 600 N TYR A 52 10.893 -15.752 -46.330 1.00 10.21 N ATOM 601 CA TYR A 52 9.765 -16.429 -46.960 1.00 3.30 C ATOM 602 C TYR A 52 10.086 -16.790 -48.407 1.00 11.34 C ATOM 603 O TYR A 52 11.067 -16.310 -48.976 1.00 43.52 O ATOM 604 CB TYR A 52 8.517 -15.545 -46.907 1.00 62.00 C ATOM 605 CG TYR A 52 7.225 -16.313 -47.072 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.781 -17.186 -46.087 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.447 -16.163 -48.214 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.601 -17.889 -46.235 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.265 -16.861 -48.369 1.00 43.41 C ATOM 610 CZ TYR A 52 4.847 -17.723 -47.377 1.00 10.14 C ATOM 611 OH TYR A 52 3.670 -18.421 -47.527 1.00 44.14 O ATOM 0 H TYR A 52 10.653 -14.876 -45.865 1.00 10.21 H new ATOM 0 HA TYR A 52 9.573 -17.350 -46.409 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.497 -15.016 -45.954 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.583 -14.789 -47.690 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.368 -17.317 -45.190 1.00 40.52 H new ATOM 0 HD2 TYR A 52 6.772 -15.489 -48.993 1.00 45.43 H new ATOM 0 HE1 TYR A 52 5.271 -18.565 -45.460 1.00 40.11 H new ATOM 0 HE2 TYR A 52 4.672 -16.732 -49.262 1.00 43.41 H new ATOM 0 HH TYR A 52 3.488 -18.934 -46.712 1.00 44.14 H new ATOM 621 N HIS A 53 9.250 -17.637 -48.998 1.00 4.35 N ATOM 622 CA HIS A 53 9.442 -18.063 -50.380 1.00 64.30 C ATOM 623 C HIS A 53 9.283 -16.886 -51.338 1.00 15.24 C ATOM 624 O HIS A 53 9.653 -16.970 -52.509 1.00 43.01 O ATOM 625 CB HIS A 53 8.446 -19.166 -50.739 1.00 71.52 C ATOM 626 CG HIS A 53 8.497 -20.343 -49.815 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.015 -21.567 -50.183 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.092 -20.479 -48.531 1.00 32.41 C ATOM 629 CE1 HIS A 53 8.925 -22.404 -49.165 1.00 25.11 C ATOM 630 NE2 HIS A 53 8.369 -21.768 -48.150 1.00 3.24 N ATOM 0 H HIS A 53 8.433 -18.042 -48.542 1.00 4.35 H new ATOM 0 HA HIS A 53 10.455 -18.453 -50.477 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.438 -18.751 -50.730 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.642 -19.504 -51.756 1.00 71.52 H new ATOM 0 HD2 HIS A 53 7.635 -19.715 -47.919 1.00 32.41 H new ATOM 0 HE1 HIS A 53 9.251 -23.434 -49.163 1.00 25.11 H new ATOM 0 HE2 HIS A 53 8.177 -22.169 -47.232 1.00 3.24 H new ATOM 638 N THR A 54 8.729 -15.788 -50.831 1.00 13.33 N ATOM 639 CA THR A 54 8.519 -14.595 -51.641 1.00 44.32 C ATOM 640 C THR A 54 9.796 -14.194 -52.370 1.00 72.52 C ATOM 641 O THR A 54 9.749 -13.641 -53.470 1.00 50.04 O ATOM 642 CB THR A 54 8.037 -13.410 -50.783 1.00 14.14 C ATOM 643 OG1 THR A 54 8.690 -13.431 -49.509 1.00 5.42 O ATOM 644 CG2 THR A 54 6.530 -13.463 -50.586 1.00 10.02 C ATOM 0 H THR A 54 8.418 -15.701 -49.863 1.00 13.33 H new ATOM 0 HA THR A 54 7.749 -14.841 -52.372 1.00 44.32 H new ATOM 0 HB THR A 54 8.287 -12.486 -51.305 1.00 14.14 H new ATOM 0 HG1 THR A 54 8.380 -12.674 -48.970 1.00 5.42 H new ATOM 0 HG21 THR A 54 6.213 -12.616 -49.977 1.00 10.02 H new ATOM 0 HG22 THR A 54 6.034 -13.418 -51.556 1.00 10.02 H new ATOM 0 HG23 THR A 54 6.261 -14.392 -50.084 1.00 10.02 H new ATOM 652 N THR A 55 10.938 -14.474 -51.751 1.00 70.34 N ATOM 653 CA THR A 55 12.229 -14.142 -52.341 1.00 74.04 C ATOM 654 C THR A 55 12.675 -15.215 -53.327 1.00 72.22 C ATOM 655 O THR A 55 11.919 -16.130 -53.650 1.00 51.52 O ATOM 656 CB THR A 55 13.313 -13.972 -51.261 1.00 42.12 C ATOM 657 OG1 THR A 55 12.706 -13.880 -49.967 1.00 45.20 O ATOM 658 CG2 THR A 55 14.148 -12.727 -51.522 1.00 33.30 C ATOM 0 H THR A 55 10.995 -14.930 -50.841 1.00 70.34 H new ATOM 0 HA THR A 55 12.101 -13.197 -52.869 1.00 74.04 H new ATOM 0 HB THR A 55 13.967 -14.843 -51.295 1.00 42.12 H new ATOM 0 HG1 THR A 55 13.264 -13.326 -49.382 1.00 45.20 H new ATOM 0 HG21 THR A 55 14.907 -12.629 -50.746 1.00 33.30 H new ATOM 0 HG22 THR A 55 14.633 -12.811 -52.495 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.503 -11.848 -51.513 1.00 33.30 H new ATOM 666 N LYS A 56 13.910 -15.096 -53.805 1.00 0.34 N ATOM 667 CA LYS A 56 14.459 -16.057 -54.754 1.00 21.35 C ATOM 668 C LYS A 56 14.493 -17.458 -54.152 1.00 34.14 C ATOM 669 O LYS A 56 14.299 -18.450 -54.854 1.00 30.41 O ATOM 670 CB LYS A 56 15.870 -15.639 -55.176 1.00 23.00 C ATOM 671 CG LYS A 56 15.906 -14.352 -55.983 1.00 4.20 C ATOM 672 CD LYS A 56 15.624 -14.609 -57.454 1.00 4.51 C ATOM 673 CE LYS A 56 14.133 -14.567 -57.752 1.00 33.14 C ATOM 674 NZ LYS A 56 13.859 -14.137 -59.151 1.00 51.13 N ATOM 0 H LYS A 56 14.549 -14.343 -53.550 1.00 0.34 H new ATOM 0 HA LYS A 56 13.812 -16.073 -55.631 1.00 21.35 H new ATOM 0 HB2 LYS A 56 16.486 -15.517 -54.285 1.00 23.00 H new ATOM 0 HB3 LYS A 56 16.317 -16.440 -55.765 1.00 23.00 H new ATOM 0 HG2 LYS A 56 15.170 -13.652 -55.587 1.00 4.20 H new ATOM 0 HG3 LYS A 56 16.883 -13.881 -55.876 1.00 4.20 H new ATOM 0 HD2 LYS A 56 16.138 -13.863 -58.060 1.00 4.51 H new ATOM 0 HD3 LYS A 56 16.025 -15.582 -57.738 1.00 4.51 H new ATOM 0 HE2 LYS A 56 13.701 -15.554 -57.584 1.00 33.14 H new ATOM 0 HE3 LYS A 56 13.643 -13.883 -57.059 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 12.832 -14.121 -59.314 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 14.249 -13.185 -59.304 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 14.305 -14.804 -59.813 1.00 51.13 H new ATOM 688 N ASP A 57 14.738 -17.532 -52.849 1.00 34.30 N ATOM 689 CA ASP A 57 14.793 -18.812 -52.152 1.00 4.32 C ATOM 690 C ASP A 57 14.254 -18.681 -50.731 1.00 71.11 C ATOM 691 O ASP A 57 14.338 -17.614 -50.120 1.00 21.13 O ATOM 692 CB ASP A 57 16.229 -19.337 -52.119 1.00 1.12 C ATOM 693 CG ASP A 57 16.291 -20.846 -51.988 1.00 14.23 C ATOM 694 OD1 ASP A 57 15.820 -21.371 -50.958 1.00 70.23 O ATOM 695 OD2 ASP A 57 16.812 -21.502 -52.914 1.00 44.13 O ATOM 0 H ASP A 57 14.902 -16.720 -52.253 1.00 34.30 H new ATOM 0 HA ASP A 57 14.167 -19.520 -52.695 1.00 4.32 H new ATOM 0 HB2 ASP A 57 16.745 -19.033 -53.030 1.00 1.12 H new ATOM 0 HB3 ASP A 57 16.760 -18.881 -51.284 1.00 1.12 H new ATOM 700 N CYS A 58 13.700 -19.771 -50.212 1.00 21.21 N ATOM 701 CA CYS A 58 13.145 -19.777 -48.863 1.00 3.22 C ATOM 702 C CYS A 58 14.244 -19.967 -47.823 1.00 54.11 C ATOM 703 O CYS A 58 14.339 -19.205 -46.860 1.00 75.20 O ATOM 704 CB CYS A 58 12.100 -20.886 -48.724 1.00 64.10 C ATOM 705 SG CYS A 58 11.447 -21.079 -47.050 1.00 23.34 S ATOM 0 H CYS A 58 13.623 -20.661 -50.704 1.00 21.21 H new ATOM 0 HA CYS A 58 12.668 -18.812 -48.690 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.273 -20.679 -49.403 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.543 -21.830 -49.041 1.00 64.10 H new ATOM 0 HG CYS A 58 10.181 -21.370 -47.109 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.443 -8.373 -33.809 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.113 -22.468 -45.294 1.00 51.10 ZN