USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 11 SER OG : rot -58:sc= 1.05 USER MOD Set 1.2: A 21 TYR OH : rot 7:sc= 0.965 USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.299 (180deg=0.0131) USER MOD Single : A 2 THR OG1 : rot 159:sc= 0.91 USER MOD Single : A 5 ASN :FLIP amide:sc= -1.23 F(o=-1.8!,f=-1.2) USER MOD Single : A 6 ASN : amide:sc= -2.36 K(o=-2.4,f=-6.5!) USER MOD Single : A 7 ASN : amide:sc= -0.594 X(o=-0.59,f=-0.25) USER MOD Single : A 8 THR OG1 : rot -44:sc= 1.18 USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0.917 (180deg=0.797) USER MOD Single : A 13 HIS : no HD1:sc= -0.85 X(o=-0.85,f=-1.2) USER MOD Single : A 22 THR OG1 : rot -60:sc= 0.899 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0612 USER MOD Single : A 32 GLN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.125 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.182 -2.654 -0.196 1.00 0.00 N ATOM 2 CA CYS A 1 3.051 -2.030 -1.193 1.00 0.00 C ATOM 3 C CYS A 1 3.363 -0.543 -0.875 1.00 0.00 C ATOM 4 O CYS A 1 2.948 0.030 0.133 1.00 0.00 O ATOM 5 CB CYS A 1 2.350 -2.023 -2.571 1.00 0.00 C ATOM 6 SG CYS A 1 1.494 -3.511 -3.147 1.00 0.00 S ATOM 0 H1 CYS A 1 1.609 -3.394 -0.649 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.764 -3.077 0.555 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.554 -1.935 0.216 1.00 0.00 H new ATOM 0 HA CYS A 1 3.972 -2.613 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.623 -1.211 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.102 -1.770 -3.318 1.00 0.00 H new ATOM 12 N THR A 2 4.080 0.098 -1.804 1.00 0.00 N ATOM 13 CA THR A 2 4.266 1.550 -1.919 1.00 0.00 C ATOM 14 C THR A 2 3.380 2.057 -3.069 1.00 0.00 C ATOM 15 O THR A 2 2.550 1.352 -3.643 1.00 0.00 O ATOM 16 CB THR A 2 5.753 1.918 -2.204 1.00 0.00 C ATOM 17 OG1 THR A 2 5.973 3.313 -2.094 1.00 0.00 O ATOM 18 CG2 THR A 2 6.250 1.504 -3.599 1.00 0.00 C ATOM 0 H THR A 2 4.574 -0.410 -2.537 1.00 0.00 H new ATOM 0 HA THR A 2 3.988 2.018 -0.975 1.00 0.00 H new ATOM 0 HB THR A 2 6.308 1.359 -1.450 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.926 3.483 -1.943 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.293 1.797 -3.715 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.162 0.423 -3.711 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.647 1.998 -4.361 1.00 0.00 H new ATOM 26 N ARG A 3 3.618 3.309 -3.429 1.00 0.00 N ATOM 27 CA ARG A 3 3.168 3.954 -4.648 1.00 0.00 C ATOM 28 C ARG A 3 4.464 3.999 -5.486 1.00 0.00 C ATOM 29 O ARG A 3 5.328 4.836 -5.187 1.00 0.00 O ATOM 30 CB ARG A 3 2.554 5.316 -4.286 1.00 0.00 C ATOM 31 CG ARG A 3 2.059 6.095 -5.516 1.00 0.00 C ATOM 32 CD ARG A 3 3.119 7.088 -6.014 1.00 0.00 C ATOM 33 NE ARG A 3 2.657 7.885 -7.173 1.00 0.00 N ATOM 34 CZ ARG A 3 1.744 8.838 -7.217 1.00 0.00 C ATOM 35 NH1 ARG A 3 1.103 9.194 -6.130 1.00 0.00 N ATOM 36 NH2 ARG A 3 1.500 9.430 -8.367 1.00 0.00 N ATOM 0 H ARG A 3 4.164 3.938 -2.840 1.00 0.00 H new ATOM 0 HA ARG A 3 2.377 3.458 -5.210 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.721 5.163 -3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.296 5.915 -3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.809 5.396 -6.315 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.145 6.632 -5.265 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.391 7.761 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.021 6.542 -6.290 1.00 0.00 H new ATOM 0 HE ARG A 3 3.107 7.667 -8.062 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.308 8.734 -5.243 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.399 9.931 -6.171 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.012 9.150 -9.203 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.798 10.168 -8.422 1.00 0.00 H new ATOM 50 N PRO A 4 4.707 3.028 -6.397 1.00 0.00 N ATOM 51 CA PRO A 4 6.007 2.855 -7.062 1.00 0.00 C ATOM 52 C PRO A 4 6.295 3.978 -8.062 1.00 0.00 C ATOM 53 O PRO A 4 5.672 5.038 -7.992 1.00 0.00 O ATOM 54 CB PRO A 4 5.958 1.458 -7.707 1.00 0.00 C ATOM 55 CG PRO A 4 4.470 1.146 -7.861 1.00 0.00 C ATOM 56 CD PRO A 4 3.807 1.927 -6.728 1.00 0.00 C ATOM 0 HA PRO A 4 6.835 2.919 -6.356 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.465 1.451 -8.672 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.454 0.716 -7.081 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.095 1.461 -8.835 1.00 0.00 H new ATOM 0 HG3 PRO A 4 4.276 0.077 -7.775 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.832 2.303 -7.036 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.642 1.287 -5.861 1.00 0.00 H new ATOM 64 N ASN A 5 7.191 3.745 -9.029 1.00 0.00 N ATOM 65 CA ASN A 5 7.439 4.577 -10.181 1.00 0.00 C ATOM 66 C ASN A 5 7.919 5.982 -9.787 1.00 0.00 C ATOM 67 O ASN A 5 8.425 6.213 -8.692 1.00 0.00 O ATOM 68 CB ASN A 5 6.161 4.628 -11.050 1.00 0.00 C ATOM 69 CG ASN A 5 5.049 3.605 -10.802 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.132 3.942 -9.907 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 5.001 2.537 -11.392 1.00 0.00 N flip ATOM 0 H ASN A 5 7.790 2.919 -9.014 1.00 0.00 H new ATOM 0 HA ASN A 5 8.249 4.139 -10.764 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.725 5.621 -10.935 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.468 4.533 -12.092 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.719 2.300 -12.077 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.243 1.882 -11.200 1.00 0.00 H new ATOM 78 N ASN A 6 7.729 6.938 -10.696 1.00 0.00 N ATOM 79 CA ASN A 6 7.818 8.387 -10.468 1.00 0.00 C ATOM 80 C ASN A 6 8.887 8.797 -9.411 1.00 0.00 C ATOM 81 O ASN A 6 8.574 9.053 -8.240 1.00 0.00 O ATOM 82 CB ASN A 6 6.372 8.917 -10.239 1.00 0.00 C ATOM 83 CG ASN A 6 5.505 8.166 -9.225 1.00 0.00 C ATOM 84 OD1 ASN A 6 4.294 8.028 -9.357 1.00 0.00 O ATOM 85 ND2 ASN A 6 6.100 7.615 -8.197 1.00 0.00 N ATOM 0 H ASN A 6 7.496 6.715 -11.664 1.00 0.00 H new ATOM 0 HA ASN A 6 8.217 8.890 -11.349 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.440 9.957 -9.921 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.854 8.910 -11.198 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.557 7.080 -7.520 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.107 7.721 -8.073 1.00 0.00 H new ATOM 92 N ASN A 7 10.167 8.742 -9.811 1.00 0.00 N ATOM 93 CA ASN A 7 11.402 9.004 -9.050 1.00 0.00 C ATOM 94 C ASN A 7 11.678 8.027 -7.884 1.00 0.00 C ATOM 95 O ASN A 7 12.713 8.126 -7.230 1.00 0.00 O ATOM 96 CB ASN A 7 11.433 10.454 -8.499 1.00 0.00 C ATOM 97 CG ASN A 7 10.673 11.501 -9.313 1.00 0.00 C ATOM 98 OD1 ASN A 7 11.211 12.147 -10.199 1.00 0.00 O ATOM 99 ND2 ASN A 7 9.401 11.702 -9.001 1.00 0.00 N ATOM 0 H ASN A 7 10.387 8.487 -10.774 1.00 0.00 H new ATOM 0 HA ASN A 7 12.193 8.849 -9.784 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.027 10.445 -7.488 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.474 10.769 -8.422 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.857 12.404 -9.503 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.965 11.155 -8.259 1.00 0.00 H new ATOM 106 N THR A 8 10.707 7.169 -7.538 1.00 0.00 N ATOM 107 CA THR A 8 10.613 6.380 -6.296 1.00 0.00 C ATOM 108 C THR A 8 10.317 7.289 -5.063 1.00 0.00 C ATOM 109 O THR A 8 9.970 6.799 -3.985 1.00 0.00 O ATOM 110 CB THR A 8 11.804 5.431 -6.060 1.00 0.00 C ATOM 111 OG1 THR A 8 12.890 6.105 -5.456 1.00 0.00 O ATOM 112 CG2 THR A 8 12.301 4.727 -7.328 1.00 0.00 C ATOM 0 H THR A 8 9.915 6.995 -8.156 1.00 0.00 H new ATOM 0 HA THR A 8 9.758 5.717 -6.430 1.00 0.00 H new ATOM 0 HB THR A 8 11.417 4.663 -5.390 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.022 6.971 -5.895 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.140 4.077 -7.078 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.494 4.130 -7.753 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.623 5.472 -8.055 1.00 0.00 H new ATOM 120 N ARG A 9 10.412 8.620 -5.263 1.00 0.00 N ATOM 121 CA ARG A 9 10.415 9.745 -4.320 1.00 0.00 C ATOM 122 C ARG A 9 11.440 9.605 -3.171 1.00 0.00 C ATOM 123 O ARG A 9 12.591 10.004 -3.339 1.00 0.00 O ATOM 124 CB ARG A 9 8.987 10.133 -3.877 1.00 0.00 C ATOM 125 CG ARG A 9 8.157 10.775 -5.015 1.00 0.00 C ATOM 126 CD ARG A 9 6.977 9.910 -5.465 1.00 0.00 C ATOM 127 NE ARG A 9 7.436 8.562 -5.804 1.00 0.00 N ATOM 128 CZ ARG A 9 6.984 7.395 -5.380 1.00 0.00 C ATOM 129 NH1 ARG A 9 6.075 7.287 -4.445 1.00 0.00 N ATOM 130 NH2 ARG A 9 7.412 6.298 -5.950 1.00 0.00 N ATOM 0 H ARG A 9 10.500 8.970 -6.217 1.00 0.00 H new ATOM 0 HA ARG A 9 10.790 10.607 -4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.470 9.244 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.048 10.830 -3.041 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.783 11.743 -4.681 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.808 10.962 -5.869 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.231 9.859 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.493 10.365 -6.329 1.00 0.00 H new ATOM 0 HE ARG A 9 8.215 8.517 -6.461 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.686 8.125 -4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.755 6.365 -4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.087 6.350 -6.713 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.071 5.391 -5.632 1.00 0.00 H new ATOM 144 N LYS A 10 11.028 9.104 -1.997 1.00 0.00 N ATOM 145 CA LYS A 10 11.872 8.793 -0.833 1.00 0.00 C ATOM 146 C LYS A 10 13.135 9.670 -0.619 1.00 0.00 C ATOM 147 O LYS A 10 14.235 9.114 -0.523 1.00 0.00 O ATOM 148 CB LYS A 10 12.199 7.295 -0.869 1.00 0.00 C ATOM 149 CG LYS A 10 12.844 6.931 -2.212 1.00 0.00 C ATOM 150 CD LYS A 10 13.626 5.630 -2.129 1.00 0.00 C ATOM 151 CE LYS A 10 14.945 5.743 -1.345 1.00 0.00 C ATOM 152 NZ LYS A 10 15.691 6.973 -1.688 1.00 0.00 N ATOM 0 H LYS A 10 10.045 8.894 -1.825 1.00 0.00 H new ATOM 0 HA LYS A 10 11.283 9.053 0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.874 7.042 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.289 6.712 -0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.070 6.842 -2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.509 7.736 -2.526 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.000 4.871 -1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.844 5.284 -3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.733 5.734 -0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.566 4.872 -1.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.611 6.968 -1.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.843 7.012 -2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.145 7.805 -1.387 1.00 0.00 H new ATOM 166 N SER A 11 13.033 11.011 -0.571 1.00 0.00 N ATOM 167 CA SER A 11 14.231 11.873 -0.589 1.00 0.00 C ATOM 168 C SER A 11 14.095 13.274 0.020 1.00 0.00 C ATOM 169 O SER A 11 14.496 14.264 -0.587 1.00 0.00 O ATOM 170 CB SER A 11 14.856 11.896 -2.000 1.00 0.00 C ATOM 171 OG SER A 11 16.174 12.421 -1.926 1.00 0.00 O ATOM 0 H SER A 11 12.148 11.516 -0.520 1.00 0.00 H new ATOM 0 HA SER A 11 14.917 11.396 0.111 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.877 10.889 -2.416 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.248 12.505 -2.669 1.00 0.00 H new ATOM 0 HG SER A 11 16.146 13.321 -1.540 1.00 0.00 H new ATOM 177 N ILE A 12 13.664 13.314 1.286 1.00 0.00 N ATOM 178 CA ILE A 12 13.661 14.503 2.160 1.00 0.00 C ATOM 179 C ILE A 12 14.685 14.422 3.313 1.00 0.00 C ATOM 180 O ILE A 12 14.476 14.793 4.465 1.00 0.00 O ATOM 181 CB ILE A 12 12.244 14.706 2.672 1.00 0.00 C ATOM 182 CG1 ILE A 12 11.109 14.352 1.679 1.00 0.00 C ATOM 183 CG2 ILE A 12 12.046 16.132 3.213 1.00 0.00 C ATOM 184 CD1 ILE A 12 9.717 14.422 2.315 1.00 0.00 C ATOM 0 H ILE A 12 13.292 12.487 1.753 1.00 0.00 H new ATOM 0 HA ILE A 12 13.979 15.366 1.575 1.00 0.00 H new ATOM 0 HB ILE A 12 12.153 13.978 3.478 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.150 15.035 0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.275 13.348 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.023 16.246 3.572 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.740 16.309 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 12 12.234 16.853 2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.964 14.164 1.571 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.661 13.720 3.147 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.534 15.432 2.681 1.00 0.00 H new ATOM 196 N HIS A 13 15.817 13.885 2.920 1.00 0.00 N ATOM 197 CA HIS A 13 16.897 13.413 3.742 1.00 0.00 C ATOM 198 C HIS A 13 18.249 14.086 3.554 1.00 0.00 C ATOM 199 O HIS A 13 18.773 14.731 4.460 1.00 0.00 O ATOM 200 CB HIS A 13 16.945 11.922 3.460 1.00 0.00 C ATOM 201 CG HIS A 13 15.647 11.182 3.570 1.00 0.00 C ATOM 202 ND1 HIS A 13 15.089 10.499 2.509 1.00 0.00 N ATOM 203 CD2 HIS A 13 14.739 11.101 4.589 1.00 0.00 C ATOM 204 CE1 HIS A 13 13.854 10.149 2.881 1.00 0.00 C ATOM 205 NE2 HIS A 13 13.576 10.477 4.143 1.00 0.00 N ATOM 0 H HIS A 13 16.019 13.758 1.928 1.00 0.00 H new ATOM 0 HA HIS A 13 16.698 13.663 4.784 1.00 0.00 H new ATOM 0 HB2 HIS A 13 17.337 11.777 2.453 1.00 0.00 H new ATOM 0 HB3 HIS A 13 17.657 11.467 4.148 1.00 0.00 H new ATOM 0 HD2 HIS A 13 14.900 11.467 5.592 1.00 0.00 H new ATOM 0 HE1 HIS A 13 13.153 9.652 2.227 1.00 0.00 H new ATOM 0 HE2 HIS A 13 12.713 10.310 4.661 1.00 0.00 H new ATOM 214 N ILE A 14 18.823 13.878 2.375 1.00 0.00 N ATOM 215 CA ILE A 14 20.226 14.143 2.150 1.00 0.00 C ATOM 216 C ILE A 14 20.532 14.556 0.690 1.00 0.00 C ATOM 217 O ILE A 14 20.377 15.724 0.343 1.00 0.00 O ATOM 218 CB ILE A 14 20.974 12.889 2.694 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.312 11.497 2.553 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.293 12.976 4.196 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.753 11.082 1.196 1.00 0.00 C ATOM 0 H ILE A 14 18.327 13.523 1.557 1.00 0.00 H new ATOM 0 HA ILE A 14 20.583 15.023 2.685 1.00 0.00 H new ATOM 0 HB ILE A 14 21.839 12.936 2.032 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.049 10.750 2.849 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.497 11.445 3.275 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.814 12.071 4.510 1.00 0.00 H new ATOM 0 HG22 ILE A 14 21.926 13.843 4.384 1.00 0.00 H new ATOM 0 HG23 ILE A 14 20.365 13.075 4.760 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.325 10.082 1.269 1.00 0.00 H new ATOM 0 HD12 ILE A 14 18.979 11.786 0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 14 20.554 11.081 0.457 1.00 0.00 H new ATOM 233 N GLY A 15 20.992 13.631 -0.163 1.00 0.00 N ATOM 234 CA GLY A 15 21.384 13.874 -1.559 1.00 0.00 C ATOM 235 C GLY A 15 22.836 13.432 -1.809 1.00 0.00 C ATOM 236 O GLY A 15 23.054 12.307 -2.259 1.00 0.00 O ATOM 0 H GLY A 15 21.106 12.655 0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.715 13.332 -2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.278 14.934 -1.791 1.00 0.00 H new ATOM 240 N PRO A 16 23.844 14.261 -1.459 1.00 0.00 N ATOM 241 CA PRO A 16 25.252 13.849 -1.450 1.00 0.00 C ATOM 242 C PRO A 16 25.506 12.662 -0.506 1.00 0.00 C ATOM 243 O PRO A 16 26.250 11.737 -0.824 1.00 0.00 O ATOM 244 CB PRO A 16 26.050 15.102 -1.063 1.00 0.00 C ATOM 245 CG PRO A 16 25.047 15.923 -0.251 1.00 0.00 C ATOM 246 CD PRO A 16 23.712 15.614 -0.932 1.00 0.00 C ATOM 0 HA PRO A 16 25.564 13.480 -2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 16 26.933 14.851 -0.475 1.00 0.00 H new ATOM 0 HB3 PRO A 16 26.396 15.646 -1.942 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.042 15.629 0.799 1.00 0.00 H new ATOM 0 HG3 PRO A 16 25.279 16.988 -0.282 1.00 0.00 H new ATOM 0 HD2 PRO A 16 22.886 15.680 -0.224 1.00 0.00 H new ATOM 0 HD3 PRO A 16 23.505 16.327 -1.730 1.00 0.00 H new ATOM 254 N GLY A 17 24.795 12.646 0.621 1.00 0.00 N ATOM 255 CA GLY A 17 24.698 11.534 1.569 1.00 0.00 C ATOM 256 C GLY A 17 23.873 10.359 1.017 1.00 0.00 C ATOM 257 O GLY A 17 22.971 9.843 1.672 1.00 0.00 O ATOM 0 H GLY A 17 24.241 13.451 0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 17 25.700 11.185 1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.245 11.889 2.495 1.00 0.00 H new ATOM 261 N ARG A 18 24.204 9.917 -0.196 1.00 0.00 N ATOM 262 CA ARG A 18 23.548 8.895 -1.018 1.00 0.00 C ATOM 263 C ARG A 18 23.297 7.523 -0.347 1.00 0.00 C ATOM 264 O ARG A 18 22.551 6.708 -0.885 1.00 0.00 O ATOM 265 CB ARG A 18 24.375 8.800 -2.309 1.00 0.00 C ATOM 266 CG ARG A 18 23.702 8.005 -3.433 1.00 0.00 C ATOM 267 CD ARG A 18 24.532 8.205 -4.704 1.00 0.00 C ATOM 268 NE ARG A 18 23.972 7.448 -5.841 1.00 0.00 N ATOM 269 CZ ARG A 18 24.076 6.158 -6.100 1.00 0.00 C ATOM 270 NH1 ARG A 18 24.734 5.375 -5.279 1.00 0.00 N ATOM 271 NH2 ARG A 18 23.508 5.680 -7.187 1.00 0.00 N ATOM 0 H ARG A 18 25.017 10.302 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 18 22.522 9.208 -1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 18 24.584 9.808 -2.668 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.335 8.339 -2.078 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.647 6.948 -3.174 1.00 0.00 H new ATOM 0 HG3 ARG A 18 22.679 8.349 -3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.567 9.265 -4.954 1.00 0.00 H new ATOM 0 HD3 ARG A 18 25.558 7.886 -4.523 1.00 0.00 H new ATOM 0 HE ARG A 18 23.434 7.993 -6.515 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.165 5.763 -4.440 1.00 0.00 H new ATOM 0 HH12 ARG A 18 24.814 4.378 -5.479 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.998 6.304 -7.813 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.578 4.686 -7.404 1.00 0.00 H new ATOM 285 N ALA A 19 23.917 7.256 0.810 1.00 0.00 N ATOM 286 CA ALA A 19 23.706 6.049 1.628 1.00 0.00 C ATOM 287 C ALA A 19 23.289 6.367 3.083 1.00 0.00 C ATOM 288 O ALA A 19 23.291 5.490 3.943 1.00 0.00 O ATOM 289 CB ALA A 19 24.968 5.182 1.556 1.00 0.00 C ATOM 0 H ALA A 19 24.602 7.893 1.218 1.00 0.00 H new ATOM 0 HA ALA A 19 22.863 5.493 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 19 24.827 4.284 2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 19 25.157 4.900 0.520 1.00 0.00 H new ATOM 0 HB3 ALA A 19 25.819 5.745 1.939 1.00 0.00 H new ATOM 295 N PHE A 20 22.876 7.614 3.346 1.00 0.00 N ATOM 296 CA PHE A 20 22.333 8.125 4.604 1.00 0.00 C ATOM 297 C PHE A 20 20.822 8.423 4.452 1.00 0.00 C ATOM 298 O PHE A 20 20.238 9.136 5.263 1.00 0.00 O ATOM 299 CB PHE A 20 23.125 9.383 5.023 1.00 0.00 C ATOM 300 CG PHE A 20 24.647 9.322 4.972 1.00 0.00 C ATOM 301 CD1 PHE A 20 25.339 8.097 5.117 1.00 0.00 C ATOM 302 CD2 PHE A 20 25.380 10.508 4.738 1.00 0.00 C ATOM 303 CE1 PHE A 20 26.730 8.038 4.889 1.00 0.00 C ATOM 304 CE2 PHE A 20 26.772 10.453 4.517 1.00 0.00 C ATOM 305 CZ PHE A 20 27.441 9.213 4.565 1.00 0.00 C ATOM 0 H PHE A 20 22.917 8.341 2.632 1.00 0.00 H new ATOM 0 HA PHE A 20 22.438 7.375 5.388 1.00 0.00 H new ATOM 0 HB2 PHE A 20 22.803 10.207 4.387 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.835 9.635 6.043 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.801 7.205 5.403 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.872 11.461 4.728 1.00 0.00 H new ATOM 0 HE1 PHE A 20 27.250 7.094 4.962 1.00 0.00 H new ATOM 0 HE2 PHE A 20 27.324 11.358 4.312 1.00 0.00 H new ATOM 0 HZ PHE A 20 28.499 9.162 4.354 1.00 0.00 H new ATOM 315 N TYR A 21 20.173 7.826 3.438 1.00 0.00 N ATOM 316 CA TYR A 21 18.722 7.829 3.219 1.00 0.00 C ATOM 317 C TYR A 21 17.889 7.233 4.357 1.00 0.00 C ATOM 318 O TYR A 21 16.668 7.365 4.346 1.00 0.00 O ATOM 319 CB TYR A 21 18.454 6.943 1.986 1.00 0.00 C ATOM 320 CG TYR A 21 18.348 7.707 0.708 1.00 0.00 C ATOM 321 CD1 TYR A 21 17.232 8.549 0.525 1.00 0.00 C ATOM 322 CD2 TYR A 21 19.445 7.795 -0.178 1.00 0.00 C ATOM 323 CE1 TYR A 21 17.254 9.527 -0.485 1.00 0.00 C ATOM 324 CE2 TYR A 21 19.448 8.768 -1.202 1.00 0.00 C ATOM 325 CZ TYR A 21 18.378 9.676 -1.308 1.00 0.00 C ATOM 326 OH TYR A 21 18.404 10.688 -2.217 1.00 0.00 O ATOM 0 H TYR A 21 20.672 7.305 2.717 1.00 0.00 H new ATOM 0 HA TYR A 21 18.429 8.874 3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.256 6.210 1.895 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.530 6.387 2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.364 8.443 1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 21 20.281 7.119 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.397 10.169 -0.628 1.00 0.00 H new ATOM 0 HE2 TYR A 21 20.269 8.815 -1.902 1.00 0.00 H new ATOM 0 HH TYR A 21 17.621 11.264 -2.088 1.00 0.00 H new ATOM 336 N THR A 22 18.556 6.615 5.331 1.00 0.00 N ATOM 337 CA THR A 22 17.972 5.843 6.423 1.00 0.00 C ATOM 338 C THR A 22 17.392 4.504 5.936 1.00 0.00 C ATOM 339 O THR A 22 16.509 4.461 5.084 1.00 0.00 O ATOM 340 CB THR A 22 16.975 6.676 7.253 1.00 0.00 C ATOM 341 OG1 THR A 22 15.670 6.646 6.735 1.00 0.00 O ATOM 342 CG2 THR A 22 17.387 8.149 7.421 1.00 0.00 C ATOM 0 H THR A 22 19.574 6.642 5.380 1.00 0.00 H new ATOM 0 HA THR A 22 18.781 5.585 7.106 1.00 0.00 H new ATOM 0 HB THR A 22 16.993 6.192 8.229 1.00 0.00 H new ATOM 0 HG1 THR A 22 15.671 7.008 5.824 1.00 0.00 H new ATOM 0 HG21 THR A 22 16.637 8.671 8.016 1.00 0.00 H new ATOM 0 HG22 THR A 22 18.352 8.202 7.926 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.464 8.619 6.441 1.00 0.00 H new ATOM 350 N THR A 23 17.857 3.390 6.510 1.00 0.00 N ATOM 351 CA THR A 23 17.557 2.011 6.076 1.00 0.00 C ATOM 352 C THR A 23 16.050 1.786 5.958 1.00 0.00 C ATOM 353 O THR A 23 15.531 1.511 4.877 1.00 0.00 O ATOM 354 CB THR A 23 18.155 1.001 7.065 1.00 0.00 C ATOM 355 OG1 THR A 23 17.913 1.409 8.399 1.00 0.00 O ATOM 356 CG2 THR A 23 19.661 0.881 6.805 1.00 0.00 C ATOM 0 H THR A 23 18.476 3.419 7.320 1.00 0.00 H new ATOM 0 HA THR A 23 18.006 1.864 5.094 1.00 0.00 H new ATOM 0 HB THR A 23 17.683 0.029 6.921 1.00 0.00 H new ATOM 0 HG1 THR A 23 18.299 0.753 9.017 1.00 0.00 H new ATOM 0 HG21 THR A 23 20.095 0.165 7.503 1.00 0.00 H new ATOM 0 HG22 THR A 23 19.828 0.538 5.784 1.00 0.00 H new ATOM 0 HG23 THR A 23 20.133 1.854 6.943 1.00 0.00 H new ATOM 364 N GLY A 24 15.348 1.983 7.071 1.00 0.00 N ATOM 365 CA GLY A 24 13.887 2.068 7.130 1.00 0.00 C ATOM 366 C GLY A 24 13.222 2.749 5.908 1.00 0.00 C ATOM 367 O GLY A 24 12.163 2.306 5.478 1.00 0.00 O ATOM 0 H GLY A 24 15.790 2.091 7.984 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.483 1.061 7.230 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.606 2.615 8.030 1.00 0.00 H new ATOM 371 N GLU A 25 13.833 3.790 5.314 1.00 0.00 N ATOM 372 CA GLU A 25 13.336 4.433 4.087 1.00 0.00 C ATOM 373 C GLU A 25 13.618 3.618 2.819 1.00 0.00 C ATOM 374 O GLU A 25 12.712 3.136 2.143 1.00 0.00 O ATOM 375 CB GLU A 25 13.998 5.806 3.949 1.00 0.00 C ATOM 376 CG GLU A 25 13.312 6.715 2.918 1.00 0.00 C ATOM 377 CD GLU A 25 11.963 7.298 3.338 1.00 0.00 C ATOM 378 OE1 GLU A 25 11.227 7.774 2.482 1.00 0.00 O ATOM 379 OE2 GLU A 25 11.643 7.278 4.653 1.00 0.00 O ATOM 0 H GLU A 25 14.690 4.210 5.675 1.00 0.00 H new ATOM 0 HA GLU A 25 12.253 4.514 4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.993 6.302 4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.042 5.671 3.665 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.985 7.539 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.171 6.147 1.998 1.00 0.00 H new ATOM 387 N ILE A 26 14.912 3.511 2.493 1.00 0.00 N ATOM 388 CA ILE A 26 15.477 2.894 1.294 1.00 0.00 C ATOM 389 C ILE A 26 14.931 1.464 1.167 1.00 0.00 C ATOM 390 O ILE A 26 14.300 1.091 0.179 1.00 0.00 O ATOM 391 CB ILE A 26 17.043 2.913 1.343 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.660 3.364 2.678 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.638 3.757 0.215 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.169 3.173 2.861 1.00 0.00 C ATOM 0 H ILE A 26 15.640 3.880 3.105 1.00 0.00 H new ATOM 0 HA ILE A 26 15.182 3.464 0.413 1.00 0.00 H new ATOM 0 HB ILE A 26 17.307 1.863 1.218 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.437 4.423 2.811 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.153 2.828 3.481 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.726 3.744 0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.332 3.346 -0.747 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.281 4.783 0.302 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.465 3.534 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.415 2.115 2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.702 3.734 2.094 1.00 0.00 H new ATOM 406 N ILE A 27 15.126 0.699 2.239 1.00 0.00 N ATOM 407 CA ILE A 27 14.696 -0.680 2.404 1.00 0.00 C ATOM 408 C ILE A 27 13.167 -0.748 2.530 1.00 0.00 C ATOM 409 O ILE A 27 12.554 -1.563 1.848 1.00 0.00 O ATOM 410 CB ILE A 27 15.427 -1.352 3.583 1.00 0.00 C ATOM 411 CG1 ILE A 27 16.950 -1.065 3.620 1.00 0.00 C ATOM 412 CG2 ILE A 27 15.183 -2.872 3.572 1.00 0.00 C ATOM 413 CD1 ILE A 27 17.651 -1.081 2.257 1.00 0.00 C ATOM 0 H ILE A 27 15.617 1.049 3.061 1.00 0.00 H new ATOM 0 HA ILE A 27 14.970 -1.248 1.515 1.00 0.00 H new ATOM 0 HB ILE A 27 15.005 -0.910 4.486 1.00 0.00 H new ATOM 0 HG12 ILE A 27 17.109 -0.090 4.081 1.00 0.00 H new ATOM 0 HG13 ILE A 27 17.427 -1.803 4.265 1.00 0.00 H new ATOM 0 HG21 ILE A 27 15.706 -3.331 4.411 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.115 -3.070 3.659 1.00 0.00 H new ATOM 0 HG23 ILE A 27 15.555 -3.293 2.638 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.712 -0.869 2.391 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.532 -2.062 1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.208 -0.322 1.611 1.00 0.00 H new ATOM 425 N GLY A 28 12.527 0.128 3.326 1.00 0.00 N ATOM 426 CA GLY A 28 11.059 0.197 3.393 1.00 0.00 C ATOM 427 C GLY A 28 10.413 0.271 2.002 1.00 0.00 C ATOM 428 O GLY A 28 9.645 -0.613 1.622 1.00 0.00 O ATOM 0 H GLY A 28 13.005 0.797 3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.680 -0.679 3.920 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.765 1.071 3.974 1.00 0.00 H new ATOM 432 N ASP A 29 10.796 1.283 1.211 1.00 0.00 N ATOM 433 CA ASP A 29 10.372 1.459 -0.178 1.00 0.00 C ATOM 434 C ASP A 29 10.717 0.253 -1.049 1.00 0.00 C ATOM 435 O ASP A 29 9.850 -0.266 -1.750 1.00 0.00 O ATOM 436 CB ASP A 29 10.958 2.758 -0.776 1.00 0.00 C ATOM 437 CG ASP A 29 10.000 3.581 -1.656 1.00 0.00 C ATOM 438 OD1 ASP A 29 8.790 3.363 -1.679 1.00 0.00 O ATOM 439 OD2 ASP A 29 10.584 4.558 -2.397 1.00 0.00 O ATOM 0 H ASP A 29 11.426 2.019 1.531 1.00 0.00 H new ATOM 0 HA ASP A 29 9.285 1.543 -0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.302 3.390 0.043 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.835 2.499 -1.370 1.00 0.00 H new ATOM 445 N ILE A 30 11.974 -0.205 -0.989 1.00 0.00 N ATOM 446 CA ILE A 30 12.369 -1.433 -1.679 1.00 0.00 C ATOM 447 C ILE A 30 11.405 -2.605 -1.400 1.00 0.00 C ATOM 448 O ILE A 30 10.843 -3.154 -2.341 1.00 0.00 O ATOM 449 CB ILE A 30 13.842 -1.748 -1.361 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.794 -0.856 -2.182 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.218 -3.234 -1.507 1.00 0.00 C ATOM 452 CD1 ILE A 30 14.844 -1.215 -3.670 1.00 0.00 C ATOM 0 H ILE A 30 12.726 0.253 -0.474 1.00 0.00 H new ATOM 0 HA ILE A 30 12.291 -1.277 -2.755 1.00 0.00 H new ATOM 0 HB ILE A 30 13.963 -1.517 -0.303 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.483 0.184 -2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.798 -0.932 -1.765 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.272 -3.368 -1.265 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.611 -3.831 -0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.038 -3.556 -2.533 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.534 -0.545 -4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.184 -2.244 -3.785 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.849 -1.112 -4.103 1.00 0.00 H new ATOM 464 N ARG A 31 11.148 -2.945 -0.128 1.00 0.00 N ATOM 465 CA ARG A 31 10.222 -4.016 0.257 1.00 0.00 C ATOM 466 C ARG A 31 8.785 -3.742 -0.227 1.00 0.00 C ATOM 467 O ARG A 31 8.113 -4.611 -0.785 1.00 0.00 O ATOM 468 CB ARG A 31 10.272 -4.291 1.773 1.00 0.00 C ATOM 469 CG ARG A 31 11.653 -4.691 2.323 1.00 0.00 C ATOM 470 CD ARG A 31 12.341 -5.838 1.575 1.00 0.00 C ATOM 471 NE ARG A 31 13.710 -6.026 2.085 1.00 0.00 N ATOM 472 CZ ARG A 31 14.113 -6.682 3.157 1.00 0.00 C ATOM 473 NH1 ARG A 31 13.240 -7.307 3.909 1.00 0.00 N ATOM 474 NH2 ARG A 31 15.395 -6.687 3.454 1.00 0.00 N ATOM 0 H ARG A 31 11.582 -2.479 0.668 1.00 0.00 H new ATOM 0 HA ARG A 31 10.556 -4.922 -0.248 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.934 -3.398 2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.563 -5.085 2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 31 12.305 -3.818 2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.542 -4.975 3.370 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.769 -6.758 1.698 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.369 -5.621 0.507 1.00 0.00 H new ATOM 0 HE ARG A 31 14.448 -5.589 1.534 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.250 -7.286 3.666 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.551 -7.814 4.738 1.00 0.00 H new ATOM 0 HH21 ARG A 31 16.058 -6.189 2.860 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.726 -7.188 4.278 1.00 0.00 H new ATOM 488 N GLN A 32 8.319 -2.507 -0.039 1.00 0.00 N ATOM 489 CA GLN A 32 6.999 -2.054 -0.446 1.00 0.00 C ATOM 490 C GLN A 32 6.859 -1.961 -1.995 1.00 0.00 C ATOM 491 O GLN A 32 5.750 -1.904 -2.519 1.00 0.00 O ATOM 492 CB GLN A 32 6.733 -0.735 0.291 1.00 0.00 C ATOM 493 CG GLN A 32 6.063 -0.994 1.651 1.00 0.00 C ATOM 494 CD GLN A 32 5.811 0.302 2.404 1.00 0.00 C ATOM 495 OE1 GLN A 32 6.575 0.710 3.267 1.00 0.00 O ATOM 496 NE2 GLN A 32 4.731 0.989 2.083 1.00 0.00 N ATOM 0 H GLN A 32 8.869 -1.777 0.414 1.00 0.00 H new ATOM 0 HA GLN A 32 6.232 -2.777 -0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.671 -0.200 0.439 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.094 -0.095 -0.318 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.119 -1.517 1.499 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.696 -1.647 2.251 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.100 0.640 1.362 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.527 1.869 2.556 1.00 0.00 H new ATOM 505 N ALA A 33 7.949 -1.987 -2.774 1.00 0.00 N ATOM 506 CA ALA A 33 7.890 -2.061 -4.240 1.00 0.00 C ATOM 507 C ALA A 33 7.539 -3.448 -4.825 1.00 0.00 C ATOM 508 O ALA A 33 7.311 -3.546 -6.030 1.00 0.00 O ATOM 509 CB ALA A 33 9.194 -1.517 -4.835 1.00 0.00 C ATOM 0 H ALA A 33 8.899 -1.957 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 33 7.047 -1.436 -4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 33 9.149 -1.573 -5.923 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.328 -0.479 -4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 33 10.034 -2.112 -4.476 1.00 0.00 H new ATOM 515 N HIS A 34 7.407 -4.517 -4.023 1.00 0.00 N ATOM 516 CA HIS A 34 7.187 -5.890 -4.520 1.00 0.00 C ATOM 517 C HIS A 34 5.704 -6.201 -4.811 1.00 0.00 C ATOM 518 O HIS A 34 5.201 -7.292 -4.556 1.00 0.00 O ATOM 519 CB HIS A 34 7.890 -6.938 -3.642 1.00 0.00 C ATOM 520 CG HIS A 34 9.393 -6.825 -3.719 1.00 0.00 C ATOM 521 ND1 HIS A 34 10.171 -7.450 -4.683 1.00 0.00 N ATOM 522 CD2 HIS A 34 10.264 -6.037 -3.021 1.00 0.00 C ATOM 523 CE1 HIS A 34 11.437 -7.024 -4.514 1.00 0.00 C ATOM 524 NE2 HIS A 34 11.563 -6.171 -3.498 1.00 0.00 N ATOM 0 H HIS A 34 7.450 -4.455 -3.006 1.00 0.00 H new ATOM 0 HA HIS A 34 7.669 -5.953 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.570 -6.817 -2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.585 -7.937 -3.955 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.980 -5.392 -2.203 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.262 -7.340 -5.135 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.411 -5.723 -3.152 1.00 0.00 H new ATOM 533 N CYS A 35 5.003 -5.192 -5.329 1.00 0.00 N ATOM 534 CA CYS A 35 3.561 -5.127 -5.498 1.00 0.00 C ATOM 535 C CYS A 35 3.018 -6.030 -6.625 1.00 0.00 C ATOM 536 O CYS A 35 2.074 -6.787 -6.422 1.00 0.00 O ATOM 537 CB CYS A 35 3.189 -3.649 -5.695 1.00 0.00 C ATOM 538 SG CYS A 35 1.483 -3.245 -5.258 1.00 0.00 S ATOM 539 OXT CYS A 35 3.613 -5.940 -7.839 1.00 0.00 O ATOM 0 H CYS A 35 5.463 -4.345 -5.662 1.00 0.00 H new ATOM 0 HA CYS A 35 3.082 -5.526 -4.604 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.860 -3.035 -5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.358 -3.380 -6.738 1.00 0.00 H new