USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 273 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 Single : A 1 ILE N :NH3+ -178:sc= -0.241 (180deg=-0.261) USER MOD Single : A 2 ASN : amide:sc=-0.00131 X(o=-0.0013,f=-0.0013) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.174 USER MOD Single : A 9 GLN : amide:sc= -0.0613 K(o=-0.061,f=-0.9) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.0374 (180deg=-0.239) USER MOD Single : A 20 MET CE :methyl 149:sc= -0.114 (180deg=-1.7!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -129:sc= -0.0509 (180deg=-1.13) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.00339 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.422 0.534 0.420 1.00 24.01 N ATOM 2 CA ILE A 1 2.078 0.545 -0.881 1.00 45.15 C ATOM 3 C ILE A 1 3.524 0.071 -0.773 1.00 12.44 C ATOM 4 O ILE A 1 4.208 0.354 0.210 1.00 51.21 O ATOM 5 CB ILE A 1 2.057 1.951 -1.511 1.00 32.51 C ATOM 6 CG1 ILE A 1 2.649 2.976 -0.542 1.00 44.14 C ATOM 7 CG2 ILE A 1 0.636 2.337 -1.896 1.00 24.50 C ATOM 8 CD1 ILE A 1 3.173 4.220 -1.225 1.00 52.24 C ATOM 0 H1 ILE A 1 0.430 0.828 0.311 1.00 24.01 H new ATOM 0 H2 ILE A 1 1.456 -0.426 0.818 1.00 24.01 H new ATOM 0 H3 ILE A 1 1.910 1.192 1.061 1.00 24.01 H new ATOM 0 HA ILE A 1 1.520 -0.140 -1.520 1.00 45.15 H new ATOM 0 HB ILE A 1 2.667 1.938 -2.414 1.00 32.51 H new ATOM 0 HG12 ILE A 1 1.886 3.263 0.182 1.00 44.14 H new ATOM 0 HG13 ILE A 1 3.460 2.509 0.017 1.00 44.14 H new ATOM 0 HG21 ILE A 1 0.637 3.333 -2.340 1.00 24.50 H new ATOM 0 HG22 ILE A 1 0.247 1.619 -2.617 1.00 24.50 H new ATOM 0 HG23 ILE A 1 0.005 2.337 -1.007 1.00 24.50 H new ATOM 0 HD11 ILE A 1 3.578 4.902 -0.478 1.00 52.24 H new ATOM 0 HD12 ILE A 1 3.959 3.945 -1.929 1.00 52.24 H new ATOM 0 HD13 ILE A 1 2.361 4.710 -1.762 1.00 52.24 H new ATOM 20 N ASN A 2 3.983 -0.650 -1.790 1.00 54.03 N ATOM 21 CA ASN A 2 5.348 -1.162 -1.810 1.00 30.31 C ATOM 22 C ASN A 2 6.348 -0.036 -2.052 1.00 2.13 C ATOM 23 O ASN A 2 6.505 0.438 -3.177 1.00 5.42 O ATOM 24 CB ASN A 2 5.497 -2.233 -2.892 1.00 65.42 C ATOM 25 CG ASN A 2 6.949 -2.561 -3.185 1.00 30.24 C ATOM 26 OD1 ASN A 2 7.631 -3.188 -2.374 1.00 33.41 O ATOM 27 ND2 ASN A 2 7.428 -2.137 -4.348 1.00 4.41 N ATOM 0 H ASN A 2 3.430 -0.893 -2.612 1.00 54.03 H new ATOM 0 HA ASN A 2 5.557 -1.606 -0.837 1.00 30.31 H new ATOM 0 HB2 ASN A 2 4.979 -3.139 -2.577 1.00 65.42 H new ATOM 0 HB3 ASN A 2 5.013 -1.891 -3.807 1.00 65.42 H new ATOM 0 HD21 ASN A 2 8.398 -2.328 -4.600 1.00 4.41 H new ATOM 0 HD22 ASN A 2 6.826 -1.621 -4.990 1.00 4.41 H new ATOM 34 N VAL A 3 7.023 0.388 -0.988 1.00 20.54 N ATOM 35 CA VAL A 3 8.010 1.457 -1.084 1.00 34.22 C ATOM 36 C VAL A 3 9.329 1.047 -0.439 1.00 32.10 C ATOM 37 O VAL A 3 9.347 0.340 0.569 1.00 1.10 O ATOM 38 CB VAL A 3 7.504 2.749 -0.415 1.00 73.14 C ATOM 39 CG1 VAL A 3 8.558 3.842 -0.499 1.00 63.22 C ATOM 40 CG2 VAL A 3 6.201 3.204 -1.055 1.00 35.04 C ATOM 0 H VAL A 3 6.904 0.007 -0.049 1.00 20.54 H new ATOM 0 HA VAL A 3 8.171 1.645 -2.146 1.00 34.22 H new ATOM 0 HB VAL A 3 7.313 2.542 0.638 1.00 73.14 H new ATOM 0 HG11 VAL A 3 8.183 4.747 -0.021 1.00 63.22 H new ATOM 0 HG12 VAL A 3 9.465 3.513 0.009 1.00 63.22 H new ATOM 0 HG13 VAL A 3 8.783 4.051 -1.545 1.00 63.22 H new ATOM 0 HG21 VAL A 3 5.857 4.118 -0.571 1.00 35.04 H new ATOM 0 HG22 VAL A 3 6.364 3.395 -2.116 1.00 35.04 H new ATOM 0 HG23 VAL A 3 5.447 2.426 -0.938 1.00 35.04 H new ATOM 50 N LYS A 4 10.433 1.496 -1.027 1.00 32.44 N ATOM 51 CA LYS A 4 11.759 1.178 -0.510 1.00 34.14 C ATOM 52 C LYS A 4 11.882 1.582 0.956 1.00 21.11 C ATOM 53 O LYS A 4 10.966 2.175 1.527 1.00 42.15 O ATOM 54 CB LYS A 4 12.834 1.885 -1.337 1.00 2.40 C ATOM 55 CG LYS A 4 12.978 1.335 -2.745 1.00 51.35 C ATOM 56 CD LYS A 4 14.201 1.905 -3.445 1.00 14.53 C ATOM 57 CE LYS A 4 14.557 1.104 -4.687 1.00 75.32 C ATOM 58 NZ LYS A 4 16.012 1.173 -4.994 1.00 21.12 N ATOM 0 H LYS A 4 10.436 2.081 -1.862 1.00 32.44 H new ATOM 0 HA LYS A 4 11.902 0.100 -0.585 1.00 34.14 H new ATOM 0 HB2 LYS A 4 12.597 2.947 -1.393 1.00 2.40 H new ATOM 0 HB3 LYS A 4 13.791 1.799 -0.823 1.00 2.40 H new ATOM 0 HG2 LYS A 4 13.054 0.248 -2.706 1.00 51.35 H new ATOM 0 HG3 LYS A 4 12.084 1.572 -3.322 1.00 51.35 H new ATOM 0 HD2 LYS A 4 14.012 2.942 -3.722 1.00 14.53 H new ATOM 0 HD3 LYS A 4 15.047 1.907 -2.758 1.00 14.53 H new ATOM 0 HE2 LYS A 4 14.265 0.064 -4.544 1.00 75.32 H new ATOM 0 HE3 LYS A 4 13.988 1.481 -5.537 1.00 75.32 H new ATOM 0 HZ1 LYS A 4 16.214 0.614 -5.848 1.00 21.12 H new ATOM 0 HZ2 LYS A 4 16.286 2.163 -5.156 1.00 21.12 H new ATOM 0 HZ3 LYS A 4 16.554 0.790 -4.193 1.00 21.12 H new ATOM 72 N CYS A 5 13.020 1.258 1.560 1.00 5.24 N ATOM 73 CA CYS A 5 13.265 1.588 2.959 1.00 31.13 C ATOM 74 C CYS A 5 14.505 2.466 3.103 1.00 73.14 C ATOM 75 O CYS A 5 15.474 2.315 2.360 1.00 65.43 O ATOM 76 CB CYS A 5 13.433 0.310 3.784 1.00 1.42 C ATOM 77 SG CYS A 5 12.816 0.442 5.493 1.00 1.21 S ATOM 0 H CYS A 5 13.788 0.767 1.102 1.00 5.24 H new ATOM 0 HA CYS A 5 12.404 2.143 3.331 1.00 31.13 H new ATOM 0 HB2 CYS A 5 12.911 -0.505 3.282 1.00 1.42 H new ATOM 0 HB3 CYS A 5 14.490 0.043 3.810 1.00 1.42 H new ATOM 82 N SER A 6 14.465 3.384 4.063 1.00 22.22 N ATOM 83 CA SER A 6 15.583 4.289 4.302 1.00 24.32 C ATOM 84 C SER A 6 15.319 5.168 5.520 1.00 4.54 C ATOM 85 O SER A 6 14.180 5.303 5.969 1.00 70.22 O ATOM 86 CB SER A 6 15.831 5.163 3.072 1.00 43.14 C ATOM 87 OG SER A 6 16.851 6.116 3.320 1.00 72.42 O ATOM 0 H SER A 6 13.671 3.521 4.688 1.00 22.22 H new ATOM 0 HA SER A 6 16.471 3.687 4.496 1.00 24.32 H new ATOM 0 HB2 SER A 6 16.113 4.535 2.227 1.00 43.14 H new ATOM 0 HB3 SER A 6 14.910 5.676 2.795 1.00 43.14 H new ATOM 0 HG SER A 6 16.992 6.661 2.518 1.00 72.42 H new ATOM 93 N LEU A 7 16.380 5.766 6.052 1.00 63.13 N ATOM 94 CA LEU A 7 16.265 6.634 7.219 1.00 62.33 C ATOM 95 C LEU A 7 15.249 7.744 6.973 1.00 0.51 C ATOM 96 O LEU A 7 14.920 8.078 5.835 1.00 43.15 O ATOM 97 CB LEU A 7 17.627 7.240 7.564 1.00 35.44 C ATOM 98 CG LEU A 7 18.557 6.364 8.404 1.00 22.01 C ATOM 99 CD1 LEU A 7 19.928 7.010 8.530 1.00 1.04 C ATOM 100 CD2 LEU A 7 17.956 6.112 9.779 1.00 33.20 C ATOM 0 H LEU A 7 17.330 5.666 5.694 1.00 63.13 H new ATOM 0 HA LEU A 7 15.920 6.030 8.058 1.00 62.33 H new ATOM 0 HB2 LEU A 7 18.137 7.490 6.634 1.00 35.44 H new ATOM 0 HB3 LEU A 7 17.461 8.176 8.098 1.00 35.44 H new ATOM 0 HG LEU A 7 18.674 5.405 7.900 1.00 22.01 H new ATOM 0 HD11 LEU A 7 20.577 6.373 9.131 1.00 1.04 H new ATOM 0 HD12 LEU A 7 20.362 7.138 7.539 1.00 1.04 H new ATOM 0 HD13 LEU A 7 19.829 7.983 9.011 1.00 1.04 H new ATOM 0 HD21 LEU A 7 18.632 5.487 10.362 1.00 33.20 H new ATOM 0 HD22 LEU A 7 17.808 7.063 10.291 1.00 33.20 H new ATOM 0 HD23 LEU A 7 16.997 5.606 9.670 1.00 33.20 H new ATOM 112 N PRO A 8 14.740 8.333 8.066 1.00 41.45 N ATOM 113 CA PRO A 8 13.756 9.418 7.995 1.00 61.44 C ATOM 114 C PRO A 8 14.357 10.712 7.457 1.00 23.21 C ATOM 115 O PRO A 8 13.633 11.628 7.068 1.00 23.15 O ATOM 116 CB PRO A 8 13.319 9.595 9.451 1.00 53.53 C ATOM 117 CG PRO A 8 14.470 9.100 10.255 1.00 22.44 C ATOM 118 CD PRO A 8 15.087 7.986 9.454 1.00 14.51 C ATOM 0 HA PRO A 8 12.937 9.182 7.315 1.00 61.44 H new ATOM 0 HB2 PRO A 8 13.100 10.639 9.674 1.00 53.53 H new ATOM 0 HB3 PRO A 8 12.414 9.027 9.664 1.00 53.53 H new ATOM 0 HG2 PRO A 8 15.191 9.897 10.435 1.00 22.44 H new ATOM 0 HG3 PRO A 8 14.140 8.743 11.230 1.00 22.44 H new ATOM 0 HD2 PRO A 8 16.166 7.937 9.598 1.00 14.51 H new ATOM 0 HD3 PRO A 8 14.683 7.015 9.739 1.00 14.51 H new ATOM 126 N GLN A 9 15.685 10.779 7.438 1.00 54.20 N ATOM 127 CA GLN A 9 16.382 11.962 6.948 1.00 51.21 C ATOM 128 C GLN A 9 16.329 12.034 5.425 1.00 32.34 C ATOM 129 O GLN A 9 16.437 13.112 4.842 1.00 75.11 O ATOM 130 CB GLN A 9 17.837 11.954 7.419 1.00 1.35 C ATOM 131 CG GLN A 9 18.634 10.763 6.913 1.00 3.20 C ATOM 132 CD GLN A 9 19.898 10.523 7.715 1.00 2.30 C ATOM 133 OE1 GLN A 9 19.910 10.676 8.937 1.00 62.12 O ATOM 134 NE2 GLN A 9 20.971 10.145 7.030 1.00 3.14 N ATOM 0 H GLN A 9 16.299 10.029 7.756 1.00 54.20 H new ATOM 0 HA GLN A 9 15.881 12.841 7.353 1.00 51.21 H new ATOM 0 HB2 GLN A 9 18.322 12.872 7.088 1.00 1.35 H new ATOM 0 HB3 GLN A 9 17.857 11.958 8.509 1.00 1.35 H new ATOM 0 HG2 GLN A 9 18.010 9.870 6.951 1.00 3.20 H new ATOM 0 HG3 GLN A 9 18.897 10.924 5.868 1.00 3.20 H new ATOM 0 HE21 GLN A 9 20.916 10.031 6.018 1.00 3.14 H new ATOM 0 HE22 GLN A 9 21.850 9.969 7.516 1.00 3.14 H new ATOM 143 N GLN A 10 16.163 10.879 4.789 1.00 33.31 N ATOM 144 CA GLN A 10 16.097 10.811 3.334 1.00 14.40 C ATOM 145 C GLN A 10 14.745 10.273 2.875 1.00 45.43 C ATOM 146 O GLN A 10 14.620 9.739 1.772 1.00 1.52 O ATOM 147 CB GLN A 10 17.222 9.928 2.792 1.00 54.13 C ATOM 148 CG GLN A 10 18.550 10.654 2.648 1.00 15.00 C ATOM 149 CD GLN A 10 19.386 10.120 1.502 1.00 73.30 C ATOM 150 OE1 GLN A 10 19.913 9.009 1.568 1.00 21.12 O ATOM 151 NE2 GLN A 10 19.511 10.910 0.442 1.00 64.51 N ATOM 0 H GLN A 10 16.072 9.978 5.258 1.00 33.31 H new ATOM 0 HA GLN A 10 16.217 11.821 2.942 1.00 14.40 H new ATOM 0 HB2 GLN A 10 17.354 9.074 3.456 1.00 54.13 H new ATOM 0 HB3 GLN A 10 16.926 9.533 1.820 1.00 54.13 H new ATOM 0 HG2 GLN A 10 18.364 11.717 2.492 1.00 15.00 H new ATOM 0 HG3 GLN A 10 19.113 10.562 3.577 1.00 15.00 H new ATOM 0 HE21 GLN A 10 19.057 11.823 0.430 1.00 64.51 H new ATOM 0 HE22 GLN A 10 20.061 10.604 -0.360 1.00 64.51 H new ATOM 160 N CYS A 11 13.736 10.417 3.727 1.00 3.12 N ATOM 161 CA CYS A 11 12.394 9.945 3.410 1.00 12.22 C ATOM 162 C CYS A 11 11.468 11.115 3.089 1.00 32.13 C ATOM 163 O CYS A 11 10.247 10.960 3.048 1.00 71.35 O ATOM 164 CB CYS A 11 11.826 9.136 4.578 1.00 11.42 C ATOM 165 SG CYS A 11 10.702 7.794 4.076 1.00 74.02 S ATOM 0 H CYS A 11 13.823 10.857 4.643 1.00 3.12 H new ATOM 0 HA CYS A 11 12.459 9.304 2.531 1.00 12.22 H new ATOM 0 HB2 CYS A 11 12.652 8.710 5.147 1.00 11.42 H new ATOM 0 HB3 CYS A 11 11.293 9.811 5.248 1.00 11.42 H new ATOM 170 N ILE A 12 12.057 12.284 2.863 1.00 2.12 N ATOM 171 CA ILE A 12 11.286 13.479 2.545 1.00 74.02 C ATOM 172 C ILE A 12 10.656 13.374 1.160 1.00 72.10 C ATOM 173 O ILE A 12 9.528 13.818 0.943 1.00 43.21 O ATOM 174 CB ILE A 12 12.160 14.746 2.604 1.00 35.21 C ATOM 175 CG1 ILE A 12 12.579 15.035 4.047 1.00 51.32 C ATOM 176 CG2 ILE A 12 11.412 15.933 2.016 1.00 71.03 C ATOM 177 CD1 ILE A 12 13.731 14.180 4.524 1.00 23.54 C ATOM 0 H ILE A 12 13.066 12.429 2.894 1.00 2.12 H new ATOM 0 HA ILE A 12 10.499 13.555 3.295 1.00 74.02 H new ATOM 0 HB ILE A 12 13.059 14.578 2.011 1.00 35.21 H new ATOM 0 HG12 ILE A 12 12.857 16.085 4.133 1.00 51.32 H new ATOM 0 HG13 ILE A 12 11.724 14.877 4.704 1.00 51.32 H new ATOM 0 HG21 ILE A 12 12.043 16.821 2.065 1.00 71.03 H new ATOM 0 HG22 ILE A 12 11.158 15.725 0.977 1.00 71.03 H new ATOM 0 HG23 ILE A 12 10.498 16.105 2.585 1.00 71.03 H new ATOM 0 HD11 ILE A 12 13.974 14.439 5.554 1.00 23.54 H new ATOM 0 HD12 ILE A 12 13.450 13.128 4.471 1.00 23.54 H new ATOM 0 HD13 ILE A 12 14.601 14.355 3.891 1.00 23.54 H new ATOM 189 N LYS A 13 11.391 12.781 0.225 1.00 10.22 N ATOM 190 CA LYS A 13 10.905 12.614 -1.139 1.00 72.41 C ATOM 191 C LYS A 13 9.577 11.862 -1.155 1.00 45.13 C ATOM 192 O LYS A 13 8.557 12.366 -1.625 1.00 61.13 O ATOM 193 CB LYS A 13 11.938 11.863 -1.982 1.00 42.01 C ATOM 194 CG LYS A 13 12.487 12.679 -3.140 1.00 22.13 C ATOM 195 CD LYS A 13 11.452 12.855 -4.238 1.00 41.11 C ATOM 196 CE LYS A 13 11.981 13.725 -5.368 1.00 11.52 C ATOM 197 NZ LYS A 13 10.899 14.136 -6.305 1.00 13.13 N ATOM 0 H LYS A 13 12.326 12.408 0.388 1.00 10.22 H new ATOM 0 HA LYS A 13 10.747 13.604 -1.566 1.00 72.41 H new ATOM 0 HB2 LYS A 13 12.764 11.556 -1.341 1.00 42.01 H new ATOM 0 HB3 LYS A 13 11.483 10.953 -2.373 1.00 42.01 H new ATOM 0 HG2 LYS A 13 12.805 13.657 -2.779 1.00 22.13 H new ATOM 0 HG3 LYS A 13 13.370 12.187 -3.547 1.00 22.13 H new ATOM 0 HD2 LYS A 13 11.168 11.879 -4.631 1.00 41.11 H new ATOM 0 HD3 LYS A 13 10.551 13.306 -3.822 1.00 41.11 H new ATOM 0 HE2 LYS A 13 12.457 14.613 -4.951 1.00 11.52 H new ATOM 0 HE3 LYS A 13 12.749 13.180 -5.917 1.00 11.52 H new ATOM 0 HZ1 LYS A 13 11.300 14.727 -7.061 1.00 13.13 H new ATOM 0 HZ2 LYS A 13 10.462 13.290 -6.723 1.00 13.13 H new ATOM 0 HZ3 LYS A 13 10.178 14.678 -5.787 1.00 13.13 H new ATOM 211 N PRO A 14 9.588 10.628 -0.629 1.00 4.51 N ATOM 212 CA PRO A 14 8.393 9.783 -0.569 1.00 73.45 C ATOM 213 C PRO A 14 7.362 10.304 0.426 1.00 4.43 C ATOM 214 O PRO A 14 6.217 9.852 0.445 1.00 25.43 O ATOM 215 CB PRO A 14 8.939 8.428 -0.113 1.00 21.41 C ATOM 216 CG PRO A 14 10.190 8.754 0.627 1.00 23.42 C ATOM 217 CD PRO A 14 10.769 9.965 -0.051 1.00 31.42 C ATOM 0 HA PRO A 14 7.871 9.748 -1.525 1.00 73.45 H new ATOM 0 HB2 PRO A 14 8.225 7.908 0.526 1.00 21.41 H new ATOM 0 HB3 PRO A 14 9.140 7.776 -0.963 1.00 21.41 H new ATOM 0 HG2 PRO A 14 9.980 8.958 1.677 1.00 23.42 H new ATOM 0 HG3 PRO A 14 10.890 7.919 0.598 1.00 23.42 H new ATOM 0 HD2 PRO A 14 11.288 10.612 0.656 1.00 31.42 H new ATOM 0 HD3 PRO A 14 11.491 9.689 -0.819 1.00 31.42 H new ATOM 225 N CYS A 15 7.776 11.259 1.252 1.00 12.54 N ATOM 226 CA CYS A 15 6.889 11.844 2.251 1.00 21.44 C ATOM 227 C CYS A 15 6.579 13.300 1.918 1.00 1.24 C ATOM 228 O CYS A 15 6.373 14.123 2.811 1.00 62.10 O ATOM 229 CB CYS A 15 7.521 11.750 3.642 1.00 42.34 C ATOM 230 SG CYS A 15 6.321 11.825 5.010 1.00 23.34 S ATOM 0 H CYS A 15 8.720 11.644 1.249 1.00 12.54 H new ATOM 0 HA CYS A 15 5.955 11.282 2.245 1.00 21.44 H new ATOM 0 HB2 CYS A 15 8.079 10.817 3.713 1.00 42.34 H new ATOM 0 HB3 CYS A 15 8.240 12.561 3.758 1.00 42.34 H new ATOM 235 N LYS A 16 6.547 13.612 0.627 1.00 2.12 N ATOM 236 CA LYS A 16 6.261 14.968 0.174 1.00 11.10 C ATOM 237 C LYS A 16 4.769 15.271 0.273 1.00 4.42 C ATOM 238 O LYS A 16 4.373 16.339 0.740 1.00 2.41 O ATOM 239 CB LYS A 16 6.736 15.157 -1.269 1.00 33.44 C ATOM 240 CG LYS A 16 6.926 16.611 -1.661 1.00 40.51 C ATOM 241 CD LYS A 16 7.312 16.748 -3.124 1.00 44.42 C ATOM 242 CE LYS A 16 8.735 16.270 -3.372 1.00 51.21 C ATOM 243 NZ LYS A 16 9.739 17.148 -2.709 1.00 54.23 N ATOM 0 H LYS A 16 6.716 12.944 -0.125 1.00 2.12 H new ATOM 0 HA LYS A 16 6.799 15.661 0.821 1.00 11.10 H new ATOM 0 HB2 LYS A 16 7.679 14.627 -1.405 1.00 33.44 H new ATOM 0 HB3 LYS A 16 6.013 14.699 -1.944 1.00 33.44 H new ATOM 0 HG2 LYS A 16 6.005 17.163 -1.474 1.00 40.51 H new ATOM 0 HG3 LYS A 16 7.699 17.059 -1.036 1.00 40.51 H new ATOM 0 HD2 LYS A 16 6.621 16.172 -3.739 1.00 44.42 H new ATOM 0 HD3 LYS A 16 7.218 17.790 -3.430 1.00 44.42 H new ATOM 0 HE2 LYS A 16 8.845 15.250 -3.003 1.00 51.21 H new ATOM 0 HE3 LYS A 16 8.928 16.244 -4.445 1.00 51.21 H new ATOM 0 HZ1 LYS A 16 10.678 16.976 -3.123 1.00 54.23 H new ATOM 0 HZ2 LYS A 16 9.476 18.144 -2.850 1.00 54.23 H new ATOM 0 HZ3 LYS A 16 9.765 16.938 -1.691 1.00 54.23 H new ATOM 257 N ASP A 17 3.947 14.325 -0.167 1.00 44.33 N ATOM 258 CA ASP A 17 2.499 14.491 -0.126 1.00 21.44 C ATOM 259 C ASP A 17 2.016 14.693 1.307 1.00 23.12 C ATOM 260 O ASP A 17 0.980 15.314 1.542 1.00 41.04 O ATOM 261 CB ASP A 17 1.808 13.274 -0.743 1.00 54.00 C ATOM 262 CG ASP A 17 2.269 13.004 -2.162 1.00 21.24 C ATOM 263 OD1 ASP A 17 1.874 13.765 -3.069 1.00 33.01 O ATOM 264 OD2 ASP A 17 3.025 12.030 -2.365 1.00 1.43 O ATOM 0 H ASP A 17 4.259 13.435 -0.556 1.00 44.33 H new ATOM 0 HA ASP A 17 2.243 15.378 -0.705 1.00 21.44 H new ATOM 0 HB2 ASP A 17 2.005 12.397 -0.127 1.00 54.00 H new ATOM 0 HB3 ASP A 17 0.729 13.431 -0.738 1.00 54.00 H new ATOM 269 N ALA A 18 2.774 14.163 2.262 1.00 41.21 N ATOM 270 CA ALA A 18 2.424 14.286 3.672 1.00 40.45 C ATOM 271 C ALA A 18 2.980 15.577 4.264 1.00 31.34 C ATOM 272 O ALA A 18 2.468 16.084 5.262 1.00 64.13 O ATOM 273 CB ALA A 18 2.935 13.083 4.449 1.00 21.24 C ATOM 0 H ALA A 18 3.634 13.644 2.085 1.00 41.21 H new ATOM 0 HA ALA A 18 1.337 14.320 3.750 1.00 40.45 H new ATOM 0 HB1 ALA A 18 2.667 13.188 5.500 1.00 21.24 H new ATOM 0 HB2 ALA A 18 2.486 12.174 4.049 1.00 21.24 H new ATOM 0 HB3 ALA A 18 4.019 13.023 4.356 1.00 21.24 H new ATOM 279 N GLY A 19 4.032 16.103 3.644 1.00 54.01 N ATOM 280 CA GLY A 19 4.640 17.329 4.125 1.00 11.45 C ATOM 281 C GLY A 19 5.317 17.152 5.470 1.00 64.43 C ATOM 282 O GLY A 19 5.536 18.121 6.195 1.00 14.42 O ATOM 0 H GLY A 19 4.474 15.701 2.817 1.00 54.01 H new ATOM 0 HA2 GLY A 19 5.372 17.678 3.397 1.00 11.45 H new ATOM 0 HA3 GLY A 19 3.876 18.102 4.205 1.00 11.45 H new ATOM 286 N MET A 20 5.650 15.909 5.803 1.00 33.23 N ATOM 287 CA MET A 20 6.306 15.608 7.070 1.00 20.43 C ATOM 288 C MET A 20 7.805 15.406 6.872 1.00 71.14 C ATOM 289 O MET A 20 8.303 15.455 5.747 1.00 64.40 O ATOM 290 CB MET A 20 5.691 14.358 7.703 1.00 30.03 C ATOM 291 CG MET A 20 4.492 14.653 8.590 1.00 5.35 C ATOM 292 SD MET A 20 3.508 13.184 8.940 1.00 22.42 S ATOM 293 CE MET A 20 1.938 13.647 8.213 1.00 63.40 C ATOM 0 H MET A 20 5.476 15.095 5.214 1.00 33.23 H new ATOM 0 HA MET A 20 6.157 16.456 7.738 1.00 20.43 H new ATOM 0 HB2 MET A 20 5.387 13.672 6.912 1.00 30.03 H new ATOM 0 HB3 MET A 20 6.452 13.847 8.293 1.00 30.03 H new ATOM 0 HG2 MET A 20 4.837 15.086 9.529 1.00 5.35 H new ATOM 0 HG3 MET A 20 3.863 15.400 8.107 1.00 5.35 H new ATOM 0 HE1 MET A 20 1.429 12.755 7.847 1.00 63.40 H new ATOM 0 HE2 MET A 20 1.319 14.135 8.965 1.00 63.40 H new ATOM 0 HE3 MET A 20 2.109 14.333 7.383 1.00 63.40 H new ATOM 303 N ARG A 21 8.518 15.180 7.970 1.00 32.12 N ATOM 304 CA ARG A 21 9.960 14.973 7.916 1.00 71.50 C ATOM 305 C ARG A 21 10.343 13.646 8.566 1.00 43.14 C ATOM 306 O ARG A 21 10.981 12.798 7.941 1.00 41.31 O ATOM 307 CB ARG A 21 10.689 16.123 8.612 1.00 14.25 C ATOM 308 CG ARG A 21 10.749 17.396 7.784 1.00 41.10 C ATOM 309 CD ARG A 21 11.923 18.271 8.193 1.00 45.53 C ATOM 310 NE ARG A 21 13.202 17.704 7.772 1.00 53.24 N ATOM 311 CZ ARG A 21 14.378 18.255 8.050 1.00 13.32 C ATOM 312 NH1 ARG A 21 14.437 19.382 8.747 1.00 63.21 N ATOM 313 NH2 ARG A 21 15.498 17.679 7.632 1.00 15.12 N ATOM 0 H ARG A 21 8.121 15.136 8.908 1.00 32.12 H new ATOM 0 HA ARG A 21 10.259 14.945 6.868 1.00 71.50 H new ATOM 0 HB2 ARG A 21 10.191 16.338 9.558 1.00 14.25 H new ATOM 0 HB3 ARG A 21 11.704 15.807 8.851 1.00 14.25 H new ATOM 0 HG2 ARG A 21 10.835 17.141 6.728 1.00 41.10 H new ATOM 0 HG3 ARG A 21 9.820 17.953 7.903 1.00 41.10 H new ATOM 0 HD2 ARG A 21 11.805 19.263 7.757 1.00 45.53 H new ATOM 0 HD3 ARG A 21 11.921 18.397 9.276 1.00 45.53 H new ATOM 0 HE ARG A 21 13.191 16.837 7.235 1.00 53.24 H new ATOM 0 HH11 ARG A 21 13.578 19.827 9.071 1.00 63.21 H new ATOM 0 HH12 ARG A 21 15.341 19.804 8.959 1.00 63.21 H new ATOM 0 HH21 ARG A 21 15.456 16.812 7.096 1.00 15.12 H new ATOM 0 HH22 ARG A 21 16.400 18.103 7.846 1.00 15.12 H new ATOM 327 N PHE A 22 9.950 13.474 9.823 1.00 25.14 N ATOM 328 CA PHE A 22 10.254 12.252 10.559 1.00 61.34 C ATOM 329 C PHE A 22 9.774 11.023 9.792 1.00 31.43 C ATOM 330 O PHE A 22 9.030 11.136 8.819 1.00 20.30 O ATOM 331 CB PHE A 22 9.604 12.289 11.943 1.00 1.42 C ATOM 332 CG PHE A 22 10.432 13.000 12.975 1.00 3.21 C ATOM 333 CD1 PHE A 22 10.624 14.371 12.905 1.00 33.41 C ATOM 334 CD2 PHE A 22 11.020 12.298 14.015 1.00 61.32 C ATOM 335 CE1 PHE A 22 11.385 15.028 13.853 1.00 30.02 C ATOM 336 CE2 PHE A 22 11.782 12.950 14.966 1.00 70.41 C ATOM 337 CZ PHE A 22 11.966 14.316 14.884 1.00 13.14 C ATOM 0 H PHE A 22 9.420 14.165 10.354 1.00 25.14 H new ATOM 0 HA PHE A 22 11.336 12.187 10.676 1.00 61.34 H new ATOM 0 HB2 PHE A 22 8.633 12.779 11.867 1.00 1.42 H new ATOM 0 HB3 PHE A 22 9.420 11.268 12.277 1.00 1.42 H new ATOM 0 HD1 PHE A 22 10.173 14.932 12.100 1.00 33.41 H new ATOM 0 HD2 PHE A 22 10.881 11.229 14.083 1.00 61.32 H new ATOM 0 HE1 PHE A 22 11.525 16.097 13.788 1.00 30.02 H new ATOM 0 HE2 PHE A 22 12.233 12.391 15.773 1.00 70.41 H new ATOM 0 HZ PHE A 22 12.563 14.827 15.625 1.00 13.14 H new ATOM 347 N GLY A 23 10.206 9.847 10.239 1.00 4.34 N ATOM 348 CA GLY A 23 9.812 8.614 9.585 1.00 70.24 C ATOM 349 C GLY A 23 10.355 7.385 10.287 1.00 12.21 C ATOM 350 O GLY A 23 11.085 7.495 11.273 1.00 53.55 O ATOM 0 H GLY A 23 10.822 9.727 11.043 1.00 4.34 H new ATOM 0 HA2 GLY A 23 8.724 8.557 9.549 1.00 70.24 H new ATOM 0 HA3 GLY A 23 10.165 8.625 8.554 1.00 70.24 H new ATOM 354 N LYS A 24 9.997 6.210 9.781 1.00 22.21 N ATOM 355 CA LYS A 24 10.452 4.954 10.366 1.00 43.11 C ATOM 356 C LYS A 24 10.655 3.894 9.288 1.00 35.22 C ATOM 357 O LYS A 24 9.736 3.581 8.531 1.00 74.33 O ATOM 358 CB LYS A 24 9.444 4.456 11.404 1.00 71.13 C ATOM 359 CG LYS A 24 10.065 3.598 12.492 1.00 70.50 C ATOM 360 CD LYS A 24 9.048 2.646 13.100 1.00 63.44 C ATOM 361 CE LYS A 24 8.753 1.478 12.171 1.00 65.13 C ATOM 362 NZ LYS A 24 7.470 0.806 12.515 1.00 53.15 N ATOM 0 H LYS A 24 9.393 6.101 8.967 1.00 22.21 H new ATOM 0 HA LYS A 24 11.408 5.136 10.856 1.00 43.11 H new ATOM 0 HB2 LYS A 24 8.955 5.315 11.865 1.00 71.13 H new ATOM 0 HB3 LYS A 24 8.668 3.881 10.898 1.00 71.13 H new ATOM 0 HG2 LYS A 24 10.896 3.028 12.077 1.00 70.50 H new ATOM 0 HG3 LYS A 24 10.476 4.239 13.272 1.00 70.50 H new ATOM 0 HD2 LYS A 24 9.424 2.270 14.051 1.00 63.44 H new ATOM 0 HD3 LYS A 24 8.125 3.185 13.313 1.00 63.44 H new ATOM 0 HE2 LYS A 24 8.712 1.834 11.142 1.00 65.13 H new ATOM 0 HE3 LYS A 24 9.567 0.756 12.226 1.00 65.13 H new ATOM 0 HZ1 LYS A 24 7.305 0.016 11.859 1.00 53.15 H new ATOM 0 HZ2 LYS A 24 7.518 0.444 13.489 1.00 53.15 H new ATOM 0 HZ3 LYS A 24 6.689 1.488 12.438 1.00 53.15 H new ATOM 376 N CYS A 25 11.862 3.343 9.226 1.00 42.14 N ATOM 377 CA CYS A 25 12.185 2.317 8.242 1.00 63.12 C ATOM 378 C CYS A 25 12.007 0.921 8.833 1.00 50.32 C ATOM 379 O CYS A 25 12.699 0.543 9.778 1.00 53.52 O ATOM 380 CB CYS A 25 13.621 2.492 7.744 1.00 43.21 C ATOM 381 SG CYS A 25 14.213 1.132 6.686 1.00 54.22 S ATOM 0 H CYS A 25 12.633 3.590 9.846 1.00 42.14 H new ATOM 0 HA CYS A 25 11.500 2.427 7.401 1.00 63.12 H new ATOM 0 HB2 CYS A 25 13.690 3.427 7.188 1.00 43.21 H new ATOM 0 HB3 CYS A 25 14.284 2.583 8.604 1.00 43.21 H new ATOM 386 N MET A 26 11.075 0.161 8.269 1.00 74.44 N ATOM 387 CA MET A 26 10.806 -1.194 8.739 1.00 43.44 C ATOM 388 C MET A 26 10.079 -2.005 7.671 1.00 24.43 C ATOM 389 O MET A 26 9.371 -1.451 6.832 1.00 32.13 O ATOM 390 CB MET A 26 9.974 -1.155 10.022 1.00 63.51 C ATOM 391 CG MET A 26 9.927 -2.486 10.755 1.00 73.30 C ATOM 392 SD MET A 26 9.737 -2.291 12.537 1.00 2.04 S ATOM 393 CE MET A 26 10.661 -3.705 13.133 1.00 32.31 C ATOM 0 H MET A 26 10.493 0.459 7.486 1.00 74.44 H new ATOM 0 HA MET A 26 11.761 -1.676 8.949 1.00 43.44 H new ATOM 0 HB2 MET A 26 10.384 -0.396 10.689 1.00 63.51 H new ATOM 0 HB3 MET A 26 8.957 -0.848 9.777 1.00 63.51 H new ATOM 0 HG2 MET A 26 9.099 -3.080 10.368 1.00 73.30 H new ATOM 0 HG3 MET A 26 10.842 -3.042 10.550 1.00 73.30 H new ATOM 0 HE1 MET A 26 10.636 -3.723 14.223 1.00 32.31 H new ATOM 0 HE2 MET A 26 10.215 -4.621 12.745 1.00 32.31 H new ATOM 0 HE3 MET A 26 11.695 -3.633 12.795 1.00 32.31 H new ATOM 403 N ASN A 27 10.261 -3.322 7.710 1.00 54.44 N ATOM 404 CA ASN A 27 9.622 -4.209 6.745 1.00 62.44 C ATOM 405 C ASN A 27 9.922 -3.766 5.316 1.00 50.41 C ATOM 406 O ASN A 27 9.069 -3.860 4.433 1.00 43.43 O ATOM 407 CB ASN A 27 8.110 -4.243 6.974 1.00 52.55 C ATOM 408 CG ASN A 27 7.747 -4.688 8.377 1.00 2.42 C ATOM 409 OD1 ASN A 27 8.547 -5.321 9.065 1.00 22.55 O ATOM 410 ND2 ASN A 27 6.535 -4.357 8.808 1.00 4.30 N ATOM 0 H ASN A 27 10.845 -3.797 8.398 1.00 54.44 H new ATOM 0 HA ASN A 27 10.026 -5.211 6.888 1.00 62.44 H new ATOM 0 HB2 ASN A 27 7.695 -3.252 6.792 1.00 52.55 H new ATOM 0 HB3 ASN A 27 7.651 -4.918 6.252 1.00 52.55 H new ATOM 0 HD21 ASN A 27 6.235 -4.629 9.744 1.00 4.30 H new ATOM 0 HD22 ASN A 27 5.904 -3.831 8.203 1.00 4.30 H new ATOM 417 N LYS A 28 11.140 -3.282 5.096 1.00 72.13 N ATOM 418 CA LYS A 28 11.555 -2.825 3.775 1.00 72.13 C ATOM 419 C LYS A 28 10.649 -1.703 3.278 1.00 40.21 C ATOM 420 O LYS A 28 10.410 -1.569 2.078 1.00 41.05 O ATOM 421 CB LYS A 28 11.535 -3.988 2.781 1.00 63.44 C ATOM 422 CG LYS A 28 12.397 -5.165 3.205 1.00 74.42 C ATOM 423 CD LYS A 28 11.915 -6.463 2.578 1.00 31.32 C ATOM 424 CE LYS A 28 12.890 -7.602 2.835 1.00 2.21 C ATOM 425 NZ LYS A 28 12.584 -8.319 4.104 1.00 74.24 N ATOM 0 H LYS A 28 11.857 -3.196 5.816 1.00 72.13 H new ATOM 0 HA LYS A 28 12.572 -2.440 3.854 1.00 72.13 H new ATOM 0 HB2 LYS A 28 10.507 -4.328 2.653 1.00 63.44 H new ATOM 0 HB3 LYS A 28 11.875 -3.630 1.809 1.00 63.44 H new ATOM 0 HG2 LYS A 28 13.432 -4.982 2.916 1.00 74.42 H new ATOM 0 HG3 LYS A 28 12.381 -5.256 4.291 1.00 74.42 H new ATOM 0 HD2 LYS A 28 10.936 -6.722 2.982 1.00 31.32 H new ATOM 0 HD3 LYS A 28 11.790 -6.325 1.504 1.00 31.32 H new ATOM 0 HE2 LYS A 28 12.854 -8.305 2.003 1.00 2.21 H new ATOM 0 HE3 LYS A 28 13.906 -7.208 2.876 1.00 2.21 H new ATOM 0 HZ1 LYS A 28 13.271 -9.088 4.243 1.00 74.24 H new ATOM 0 HZ2 LYS A 28 12.643 -7.654 4.901 1.00 74.24 H new ATOM 0 HZ3 LYS A 28 11.624 -8.717 4.055 1.00 74.24 H new ATOM 439 N LYS A 29 10.148 -0.897 4.208 1.00 22.23 N ATOM 440 CA LYS A 29 9.271 0.216 3.866 1.00 70.14 C ATOM 441 C LYS A 29 9.505 1.400 4.798 1.00 11.11 C ATOM 442 O LYS A 29 9.860 1.225 5.964 1.00 31.41 O ATOM 443 CB LYS A 29 7.806 -0.222 3.937 1.00 2.42 C ATOM 444 CG LYS A 29 7.298 -0.858 2.655 1.00 23.52 C ATOM 445 CD LYS A 29 6.036 -1.669 2.897 1.00 12.32 C ATOM 446 CE LYS A 29 4.821 -0.770 3.070 1.00 41.33 C ATOM 447 NZ LYS A 29 4.669 -0.307 4.477 1.00 74.30 N ATOM 0 H LYS A 29 10.335 -0.994 5.206 1.00 22.23 H new ATOM 0 HA LYS A 29 9.502 0.528 2.847 1.00 70.14 H new ATOM 0 HB2 LYS A 29 7.687 -0.931 4.756 1.00 2.42 H new ATOM 0 HB3 LYS A 29 7.188 0.644 4.173 1.00 2.42 H new ATOM 0 HG2 LYS A 29 7.097 -0.081 1.917 1.00 23.52 H new ATOM 0 HG3 LYS A 29 8.071 -1.502 2.236 1.00 23.52 H new ATOM 0 HD2 LYS A 29 5.872 -2.347 2.060 1.00 12.32 H new ATOM 0 HD3 LYS A 29 6.163 -2.286 3.787 1.00 12.32 H new ATOM 0 HE2 LYS A 29 4.912 0.094 2.411 1.00 41.33 H new ATOM 0 HE3 LYS A 29 3.924 -1.310 2.766 1.00 41.33 H new ATOM 0 HZ1 LYS A 29 3.698 -0.493 4.801 1.00 74.30 H new ATOM 0 HZ2 LYS A 29 5.341 -0.817 5.085 1.00 74.30 H new ATOM 0 HZ3 LYS A 29 4.861 0.714 4.529 1.00 74.30 H new ATOM 461 N CYS A 30 9.303 2.606 4.278 1.00 73.02 N ATOM 462 CA CYS A 30 9.490 3.820 5.063 1.00 24.45 C ATOM 463 C CYS A 30 8.147 4.446 5.426 1.00 30.25 C ATOM 464 O CYS A 30 7.342 4.763 4.551 1.00 35.11 O ATOM 465 CB CYS A 30 10.342 4.827 4.289 1.00 43.02 C ATOM 466 SG CYS A 30 10.926 6.233 5.290 1.00 74.22 S ATOM 0 H CYS A 30 9.009 2.769 3.315 1.00 73.02 H new ATOM 0 HA CYS A 30 10.006 3.550 5.985 1.00 24.45 H new ATOM 0 HB2 CYS A 30 11.205 4.310 3.870 1.00 43.02 H new ATOM 0 HB3 CYS A 30 9.761 5.209 3.450 1.00 43.02 H new ATOM 471 N ARG A 31 7.913 4.621 6.723 1.00 61.10 N ATOM 472 CA ARG A 31 6.668 5.208 7.202 1.00 13.02 C ATOM 473 C ARG A 31 6.858 6.683 7.544 1.00 21.11 C ATOM 474 O ARG A 31 7.931 7.095 7.986 1.00 12.34 O ATOM 475 CB ARG A 31 6.161 4.450 8.431 1.00 62.03 C ATOM 476 CG ARG A 31 6.244 2.939 8.291 1.00 62.22 C ATOM 477 CD ARG A 31 5.706 2.235 9.527 1.00 71.45 C ATOM 478 NE ARG A 31 4.303 2.556 9.772 1.00 12.43 N ATOM 479 CZ ARG A 31 3.294 2.001 9.110 1.00 64.40 C ATOM 480 NH1 ARG A 31 3.533 1.100 8.167 1.00 72.31 N ATOM 481 NH2 ARG A 31 2.044 2.345 9.391 1.00 42.40 N ATOM 0 H ARG A 31 8.570 4.364 7.460 1.00 61.10 H new ATOM 0 HA ARG A 31 5.929 5.130 6.405 1.00 13.02 H new ATOM 0 HB2 ARG A 31 6.740 4.758 9.302 1.00 62.03 H new ATOM 0 HB3 ARG A 31 5.125 4.733 8.620 1.00 62.03 H new ATOM 0 HG2 ARG A 31 5.678 2.622 7.415 1.00 62.22 H new ATOM 0 HG3 ARG A 31 7.280 2.644 8.125 1.00 62.22 H new ATOM 0 HD2 ARG A 31 5.816 1.157 9.407 1.00 71.45 H new ATOM 0 HD3 ARG A 31 6.300 2.521 10.395 1.00 71.45 H new ATOM 0 HE ARG A 31 4.085 3.245 10.492 1.00 12.43 H new ATOM 0 HH11 ARG A 31 4.493 0.832 7.949 1.00 72.31 H new ATOM 0 HH12 ARG A 31 2.757 0.675 7.660 1.00 72.31 H new ATOM 0 HH21 ARG A 31 1.856 3.037 10.117 1.00 42.40 H new ATOM 0 HH22 ARG A 31 1.271 1.918 8.881 1.00 42.40 H new ATOM 495 N CYS A 32 5.810 7.473 7.336 1.00 44.23 N ATOM 496 CA CYS A 32 5.861 8.902 7.620 1.00 2.13 C ATOM 497 C CYS A 32 5.442 9.185 9.060 1.00 51.31 C ATOM 498 O CYS A 32 4.636 8.456 9.638 1.00 75.14 O ATOM 499 CB CYS A 32 4.956 9.668 6.654 1.00 40.43 C ATOM 500 SG CYS A 32 5.638 9.838 4.973 1.00 53.11 S ATOM 0 H CYS A 32 4.915 7.147 6.972 1.00 44.23 H new ATOM 0 HA CYS A 32 6.889 9.237 7.486 1.00 2.13 H new ATOM 0 HB2 CYS A 32 3.993 9.160 6.594 1.00 40.43 H new ATOM 0 HB3 CYS A 32 4.767 10.662 7.060 1.00 40.43 H new ATOM 505 N TYR A 33 5.994 10.249 9.633 1.00 65.23 N ATOM 506 CA TYR A 33 5.680 10.628 11.005 1.00 20.31 C ATOM 507 C TYR A 33 5.727 12.143 11.176 1.00 33.02 C ATOM 508 O TYR A 33 6.490 12.832 10.500 1.00 3.12 O ATOM 509 CB TYR A 33 6.657 9.963 11.976 1.00 1.24 C ATOM 510 CG TYR A 33 6.228 8.582 12.416 1.00 21.35 C ATOM 511 CD1 TYR A 33 5.377 8.410 13.501 1.00 14.11 C ATOM 512 CD2 TYR A 33 6.675 7.448 11.749 1.00 53.33 C ATOM 513 CE1 TYR A 33 4.982 7.150 13.907 1.00 25.14 C ATOM 514 CE2 TYR A 33 6.285 6.184 12.147 1.00 54.41 C ATOM 515 CZ TYR A 33 5.439 6.040 13.227 1.00 53.32 C ATOM 516 OH TYR A 33 5.049 4.783 13.628 1.00 71.14 O ATOM 0 H TYR A 33 6.661 10.864 9.168 1.00 65.23 H new ATOM 0 HA TYR A 33 4.669 10.287 11.227 1.00 20.31 H new ATOM 0 HB2 TYR A 33 7.637 9.896 11.503 1.00 1.24 H new ATOM 0 HB3 TYR A 33 6.770 10.597 12.856 1.00 1.24 H new ATOM 0 HD1 TYR A 33 5.018 9.277 14.036 1.00 14.11 H new ATOM 0 HD2 TYR A 33 7.339 7.557 10.904 1.00 53.33 H new ATOM 0 HE1 TYR A 33 4.319 7.035 14.752 1.00 25.14 H new ATOM 0 HE2 TYR A 33 6.640 5.314 11.616 1.00 54.41 H new ATOM 0 HH TYR A 33 5.458 4.111 13.043 1.00 71.14 H new ATOM 526 N SER A 34 4.904 12.655 12.086 1.00 20.33 N ATOM 527 CA SER A 34 4.848 14.089 12.346 1.00 72.53 C ATOM 528 C SER A 34 5.598 14.438 13.628 1.00 55.54 C ATOM 529 O SER A 34 6.338 15.420 13.677 1.00 35.52 O ATOM 530 CB SER A 34 3.394 14.553 12.449 1.00 72.02 C ATOM 531 OG SER A 34 2.631 13.668 13.251 1.00 63.33 O ATOM 0 H SER A 34 4.267 12.098 12.655 1.00 20.33 H new ATOM 0 HA SER A 34 5.328 14.604 11.514 1.00 72.53 H new ATOM 0 HB2 SER A 34 3.358 15.556 12.874 1.00 72.02 H new ATOM 0 HB3 SER A 34 2.957 14.614 11.452 1.00 72.02 H new ATOM 0 HG SER A 34 1.706 13.988 13.302 1.00 63.33 H new TER 537 SER A 34