USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 LYS NZ :NH3+ 148:sc= 0.295 (180deg=-0.418) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.323 K(o=0.62,f=-2.2) USER MOD Single : A 1 ASN : amide:sc= -0.976 K(o=-0.98,f=-1.6) USER MOD Single : A 1 ASN N :NH3+ 169:sc= -0.0108 (180deg=-0.174) USER MOD Single : A 5 THR OG1 : rot -44:sc= 0.0105 USER MOD Single : A 9 MET CE :methyl -157:sc= -0.9 (180deg=-2.3!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 23 SER OG : rot -157:sc= 1.21 USER MOD Single : A 26 ASN : amide:sc= -5.39! C(o=-5.4!,f=-4.5!) USER MOD Single : A 31 ASN : amide:sc= -3.59! C(o=-3.6!,f=-2.5!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -128:sc= -1.07 (180deg=-7!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -120:sc= -0.772 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -18.296 24.175 -2.043 1.00 0.00 N ATOM 2 CA ASN A 1 -19.470 23.272 -2.209 1.00 0.00 C ATOM 3 C ASN A 1 -19.335 22.489 -3.519 1.00 0.00 C ATOM 4 O ASN A 1 -20.313 22.167 -4.162 1.00 0.00 O ATOM 5 CB ASN A 1 -20.757 24.104 -2.244 1.00 0.00 C ATOM 6 CG ASN A 1 -21.967 23.169 -2.250 1.00 0.00 C ATOM 7 OD1 ASN A 1 -22.581 22.960 -3.277 1.00 0.00 O ATOM 8 ND2 ASN A 1 -22.344 22.596 -1.137 1.00 0.00 N ATOM 0 H1 ASN A 1 -18.474 24.835 -1.260 1.00 0.00 H new ATOM 0 H2 ASN A 1 -17.449 23.609 -1.833 1.00 0.00 H new ATOM 0 H3 ASN A 1 -18.144 24.712 -2.921 1.00 0.00 H new ATOM 0 HA ASN A 1 -19.510 22.575 -1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -20.799 24.765 -1.379 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -20.769 24.738 -3.131 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -23.153 21.974 -1.132 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -21.829 22.771 -0.274 1.00 0.00 H new ATOM 14 N ASP A 2 -18.129 22.182 -3.920 1.00 0.00 N ATOM 15 CA ASP A 2 -17.935 21.420 -5.190 1.00 0.00 C ATOM 16 C ASP A 2 -18.359 19.962 -4.983 1.00 0.00 C ATOM 17 O ASP A 2 -18.206 19.410 -3.912 1.00 0.00 O ATOM 18 CB ASP A 2 -16.457 21.471 -5.596 1.00 0.00 C ATOM 19 CG ASP A 2 -16.063 22.914 -5.922 1.00 0.00 C ATOM 20 OD1 ASP A 2 -16.954 23.731 -6.071 1.00 0.00 O ATOM 21 OD2 ASP A 2 -14.874 23.174 -6.019 1.00 0.00 O ATOM 0 H ASP A 2 -17.271 22.425 -3.424 1.00 0.00 H new ATOM 0 HA ASP A 2 -18.544 21.866 -5.977 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -15.834 21.087 -4.788 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -16.285 20.832 -6.462 1.00 0.00 H new ATOM 26 N ILE A 3 -18.892 19.334 -5.998 1.00 0.00 N ATOM 27 CA ILE A 3 -19.323 17.914 -5.852 1.00 0.00 C ATOM 28 C ILE A 3 -18.102 16.998 -5.943 1.00 0.00 C ATOM 29 O ILE A 3 -18.205 15.793 -5.827 1.00 0.00 O ATOM 30 CB ILE A 3 -20.315 17.563 -6.963 1.00 0.00 C ATOM 31 CG1 ILE A 3 -21.531 18.489 -6.863 1.00 0.00 C ATOM 32 CG2 ILE A 3 -20.774 16.112 -6.800 1.00 0.00 C ATOM 33 CD1 ILE A 3 -22.436 18.280 -8.077 1.00 0.00 C ATOM 0 H ILE A 3 -19.047 19.743 -6.920 1.00 0.00 H new ATOM 0 HA ILE A 3 -19.805 17.778 -4.884 1.00 0.00 H new ATOM 0 HB ILE A 3 -19.834 17.686 -7.933 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -22.083 18.283 -5.946 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -21.206 19.528 -6.813 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.481 15.863 -7.592 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -19.911 15.448 -6.861 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.257 15.990 -5.831 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -23.301 18.940 -8.004 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -21.882 18.508 -8.988 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -22.772 17.243 -8.106 1.00 0.00 H new ATOM 45 N ARG A 4 -16.943 17.562 -6.145 1.00 0.00 N ATOM 46 CA ARG A 4 -15.716 16.726 -6.239 1.00 0.00 C ATOM 47 C ARG A 4 -15.313 16.270 -4.834 1.00 0.00 C ATOM 48 O ARG A 4 -14.313 15.609 -4.644 1.00 0.00 O ATOM 49 CB ARG A 4 -14.578 17.549 -6.854 1.00 0.00 C ATOM 50 CG ARG A 4 -14.959 17.981 -8.273 1.00 0.00 C ATOM 51 CD ARG A 4 -13.778 18.716 -8.909 1.00 0.00 C ATOM 52 NE ARG A 4 -14.193 19.302 -10.215 1.00 0.00 N ATOM 53 CZ ARG A 4 -13.466 20.233 -10.773 1.00 0.00 C ATOM 54 NH1 ARG A 4 -12.390 20.667 -10.173 1.00 0.00 N ATOM 55 NH2 ARG A 4 -13.814 20.733 -11.926 1.00 0.00 N ATOM 0 H ARG A 4 -16.794 18.566 -6.249 1.00 0.00 H new ATOM 0 HA ARG A 4 -15.912 15.857 -6.868 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -14.377 18.426 -6.239 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -13.662 16.959 -6.877 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -15.226 17.110 -8.872 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -15.835 18.630 -8.246 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -13.426 19.503 -8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.946 18.027 -9.057 1.00 0.00 H new ATOM 0 HE ARG A 4 -15.044 18.976 -10.673 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.118 20.279 -9.270 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.822 21.394 -10.608 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -14.656 20.397 -12.394 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.245 21.460 -12.359 1.00 0.00 H new ATOM 69 N THR A 5 -16.092 16.624 -3.847 1.00 0.00 N ATOM 70 CA THR A 5 -15.768 16.221 -2.452 1.00 0.00 C ATOM 71 C THR A 5 -16.324 14.819 -2.182 1.00 0.00 C ATOM 72 O THR A 5 -16.190 14.285 -1.097 1.00 0.00 O ATOM 73 CB THR A 5 -16.401 17.227 -1.482 1.00 0.00 C ATOM 74 OG1 THR A 5 -15.715 17.185 -0.240 1.00 0.00 O ATOM 75 CG2 THR A 5 -17.876 16.879 -1.266 1.00 0.00 C ATOM 0 H THR A 5 -16.942 17.178 -3.950 1.00 0.00 H new ATOM 0 HA THR A 5 -14.687 16.208 -2.311 1.00 0.00 H new ATOM 0 HB THR A 5 -16.327 18.229 -1.904 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.558 16.252 0.015 1.00 0.00 H new ATOM 0 HG21 THR A 5 -18.322 17.596 -0.576 1.00 0.00 H new ATOM 0 HG22 THR A 5 -18.402 16.917 -2.220 1.00 0.00 H new ATOM 0 HG23 THR A 5 -17.956 15.876 -0.848 1.00 0.00 H new ATOM 83 N ALA A 6 -16.939 14.217 -3.163 1.00 0.00 N ATOM 84 CA ALA A 6 -17.498 12.847 -2.970 1.00 0.00 C ATOM 85 C ALA A 6 -16.361 11.824 -3.016 1.00 0.00 C ATOM 86 O ALA A 6 -16.555 10.654 -2.755 1.00 0.00 O ATOM 87 CB ALA A 6 -18.498 12.536 -4.086 1.00 0.00 C ATOM 0 H ALA A 6 -17.079 14.615 -4.092 1.00 0.00 H new ATOM 0 HA ALA A 6 -18.002 12.797 -2.005 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -18.904 11.535 -3.942 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -19.309 13.264 -4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -17.994 12.588 -5.051 1.00 0.00 H new ATOM 93 N ALA A 7 -15.172 12.257 -3.345 1.00 0.00 N ATOM 94 CA ALA A 7 -14.025 11.308 -3.409 1.00 0.00 C ATOM 95 C ALA A 7 -13.763 10.734 -2.018 1.00 0.00 C ATOM 96 O ALA A 7 -13.759 11.444 -1.032 1.00 0.00 O ATOM 97 CB ALA A 7 -12.776 12.047 -3.896 1.00 0.00 C ATOM 0 H ALA A 7 -14.947 13.226 -3.572 1.00 0.00 H new ATOM 0 HA ALA A 7 -14.262 10.499 -4.100 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.937 11.352 -3.943 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.961 12.460 -4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.539 12.856 -3.205 1.00 0.00 H new ATOM 103 N ASP A 8 -13.541 9.454 -1.934 1.00 0.00 N ATOM 104 CA ASP A 8 -13.274 8.825 -0.613 1.00 0.00 C ATOM 105 C ASP A 8 -11.892 8.179 -0.642 1.00 0.00 C ATOM 106 O ASP A 8 -11.529 7.425 0.237 1.00 0.00 O ATOM 107 CB ASP A 8 -14.324 7.750 -0.345 1.00 0.00 C ATOM 108 CG ASP A 8 -15.688 8.411 -0.136 1.00 0.00 C ATOM 109 OD1 ASP A 8 -15.740 9.629 -0.141 1.00 0.00 O ATOM 110 OD2 ASP A 8 -16.654 7.687 0.028 1.00 0.00 O ATOM 0 H ASP A 8 -13.533 8.813 -2.728 1.00 0.00 H new ATOM 0 HA ASP A 8 -13.315 9.581 0.171 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -14.370 7.054 -1.183 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -14.050 7.170 0.536 1.00 0.00 H new ATOM 115 N MET A 9 -11.127 8.457 -1.657 1.00 0.00 N ATOM 116 CA MET A 9 -9.778 7.844 -1.752 1.00 0.00 C ATOM 117 C MET A 9 -8.766 8.707 -1.012 1.00 0.00 C ATOM 118 O MET A 9 -7.572 8.510 -1.114 1.00 0.00 O ATOM 119 CB MET A 9 -9.368 7.725 -3.222 1.00 0.00 C ATOM 120 CG MET A 9 -10.271 6.716 -3.937 1.00 0.00 C ATOM 121 SD MET A 9 -10.318 5.161 -3.009 1.00 0.00 S ATOM 122 CE MET A 9 -8.533 4.976 -2.765 1.00 0.00 C ATOM 0 H MET A 9 -11.378 9.081 -2.424 1.00 0.00 H new ATOM 0 HA MET A 9 -9.805 6.852 -1.301 1.00 0.00 H new ATOM 0 HB2 MET A 9 -9.440 8.698 -3.708 1.00 0.00 H new ATOM 0 HB3 MET A 9 -8.327 7.409 -3.293 1.00 0.00 H new ATOM 0 HG2 MET A 9 -11.278 7.122 -4.034 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.901 6.536 -4.946 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.297 3.927 -2.588 1.00 0.00 H new ATOM 0 HE2 MET A 9 -8.006 5.321 -3.655 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.220 5.568 -1.905 1.00 0.00 H new ATOM 132 N GLU A 10 -9.231 9.660 -0.265 1.00 0.00 N ATOM 133 CA GLU A 10 -8.296 10.528 0.488 1.00 0.00 C ATOM 134 C GLU A 10 -7.698 9.728 1.645 1.00 0.00 C ATOM 135 O GLU A 10 -6.647 10.052 2.161 1.00 0.00 O ATOM 136 CB GLU A 10 -9.053 11.737 1.032 1.00 0.00 C ATOM 137 CG GLU A 10 -8.067 12.689 1.711 1.00 0.00 C ATOM 138 CD GLU A 10 -8.836 13.860 2.326 1.00 0.00 C ATOM 139 OE1 GLU A 10 -10.039 13.922 2.129 1.00 0.00 O ATOM 140 OE2 GLU A 10 -8.210 14.671 2.986 1.00 0.00 O ATOM 0 H GLU A 10 -10.220 9.876 -0.143 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.497 10.873 -0.169 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.572 12.250 0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.813 11.414 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.507 12.161 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.341 13.057 0.986 1.00 0.00 H new ATOM 147 N HIS A 11 -8.366 8.688 2.062 1.00 0.00 N ATOM 148 CA HIS A 11 -7.845 7.872 3.189 1.00 0.00 C ATOM 149 C HIS A 11 -7.259 6.567 2.653 1.00 0.00 C ATOM 150 O HIS A 11 -7.940 5.768 2.039 1.00 0.00 O ATOM 151 CB HIS A 11 -8.991 7.552 4.150 1.00 0.00 C ATOM 152 CG HIS A 11 -9.508 8.825 4.756 1.00 0.00 C ATOM 153 ND1 HIS A 11 -10.593 9.509 4.225 1.00 0.00 N ATOM 154 CD2 HIS A 11 -9.097 9.557 5.843 1.00 0.00 C ATOM 155 CE1 HIS A 11 -10.794 10.602 4.987 1.00 0.00 C ATOM 156 NE2 HIS A 11 -9.911 10.673 5.984 1.00 0.00 N ATOM 0 H HIS A 11 -9.252 8.369 1.669 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.068 8.430 3.711 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -9.792 7.038 3.619 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.645 6.878 4.934 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -8.269 9.304 6.488 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -11.573 11.330 4.812 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.847 11.396 6.700 1.00 0.00 H new ATOM 165 N CYS A 12 -6.001 6.344 2.896 1.00 0.00 N ATOM 166 CA CYS A 12 -5.353 5.094 2.420 1.00 0.00 C ATOM 167 C CYS A 12 -5.390 4.053 3.537 1.00 0.00 C ATOM 168 O CYS A 12 -5.126 4.356 4.683 1.00 0.00 O ATOM 169 CB CYS A 12 -3.897 5.385 2.069 1.00 0.00 C ATOM 170 SG CYS A 12 -3.823 6.698 0.826 1.00 0.00 S ATOM 0 H CYS A 12 -5.389 6.979 3.408 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.881 4.720 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.350 5.685 2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.417 4.483 1.689 1.00 0.00 H new ATOM 175 N ALA A 13 -5.717 2.835 3.218 1.00 0.00 N ATOM 176 CA ALA A 13 -5.763 1.786 4.270 1.00 0.00 C ATOM 177 C ALA A 13 -5.113 0.503 3.756 1.00 0.00 C ATOM 178 O ALA A 13 -5.122 0.223 2.573 1.00 0.00 O ATOM 179 CB ALA A 13 -7.216 1.500 4.644 1.00 0.00 C ATOM 0 H ALA A 13 -5.954 2.521 2.277 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.220 2.139 5.147 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.248 0.731 5.415 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.681 2.411 5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.757 1.154 3.763 1.00 0.00 H new ATOM 185 N ASP A 14 -4.560 -0.283 4.638 1.00 0.00 N ATOM 186 CA ASP A 14 -3.925 -1.554 4.201 1.00 0.00 C ATOM 187 C ASP A 14 -5.016 -2.556 3.816 1.00 0.00 C ATOM 188 O ASP A 14 -6.047 -2.643 4.452 1.00 0.00 O ATOM 189 CB ASP A 14 -3.076 -2.122 5.342 1.00 0.00 C ATOM 190 CG ASP A 14 -3.950 -2.355 6.577 1.00 0.00 C ATOM 191 OD1 ASP A 14 -5.161 -2.286 6.447 1.00 0.00 O ATOM 192 OD2 ASP A 14 -3.393 -2.594 7.635 1.00 0.00 O ATOM 0 H ASP A 14 -4.521 -0.099 5.641 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.284 -1.367 3.339 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.614 -3.059 5.031 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.267 -1.432 5.583 1.00 0.00 H new ATOM 197 N GLU A 15 -4.801 -3.310 2.773 1.00 0.00 N ATOM 198 CA GLU A 15 -5.832 -4.300 2.347 1.00 0.00 C ATOM 199 C GLU A 15 -5.966 -5.385 3.413 1.00 0.00 C ATOM 200 O GLU A 15 -4.996 -5.817 4.002 1.00 0.00 O ATOM 201 CB GLU A 15 -5.412 -4.937 1.022 1.00 0.00 C ATOM 202 CG GLU A 15 -6.203 -4.305 -0.126 1.00 0.00 C ATOM 203 CD GLU A 15 -6.222 -2.780 0.028 1.00 0.00 C ATOM 204 OE1 GLU A 15 -5.423 -2.268 0.794 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.044 -2.152 -0.618 1.00 0.00 O ATOM 0 H GLU A 15 -3.959 -3.284 2.198 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.789 -3.795 2.219 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.343 -4.795 0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.590 -6.012 1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.754 -4.577 -1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.222 -4.691 -0.132 1.00 0.00 H new ATOM 212 N LYS A 16 -7.167 -5.826 3.668 1.00 0.00 N ATOM 213 CA LYS A 16 -7.366 -6.883 4.696 1.00 0.00 C ATOM 214 C LYS A 16 -7.262 -8.264 4.050 1.00 0.00 C ATOM 215 O LYS A 16 -6.977 -9.246 4.706 1.00 0.00 O ATOM 216 CB LYS A 16 -8.748 -6.718 5.331 1.00 0.00 C ATOM 217 CG LYS A 16 -9.832 -7.045 4.306 1.00 0.00 C ATOM 218 CD LYS A 16 -11.201 -6.785 4.927 1.00 0.00 C ATOM 219 CE LYS A 16 -12.284 -7.396 4.041 1.00 0.00 C ATOM 220 NZ LYS A 16 -12.247 -8.878 4.175 1.00 0.00 N ATOM 0 H LYS A 16 -8.017 -5.500 3.209 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.596 -6.789 5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.842 -7.376 6.195 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.873 -5.697 5.692 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.702 -6.434 3.413 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.752 -8.086 3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.247 -7.217 5.927 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.366 -5.713 5.035 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.264 -7.017 4.330 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.125 -7.109 3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.208 -9.261 4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.628 -9.278 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.880 -9.133 5.114 1.00 0.00 H new ATOM 234 N ASN A 17 -7.494 -8.353 2.770 1.00 0.00 N ATOM 235 CA ASN A 17 -7.408 -9.678 2.095 1.00 0.00 C ATOM 236 C ASN A 17 -5.958 -9.954 1.701 1.00 0.00 C ATOM 237 O ASN A 17 -5.618 -11.038 1.268 1.00 0.00 O ATOM 238 CB ASN A 17 -8.289 -9.664 0.846 1.00 0.00 C ATOM 239 CG ASN A 17 -9.718 -9.294 1.243 1.00 0.00 C ATOM 240 OD1 ASN A 17 -10.370 -10.024 1.964 1.00 0.00 O ATOM 241 ND2 ASN A 17 -10.230 -8.178 0.807 1.00 0.00 N ATOM 0 H ASN A 17 -7.738 -7.569 2.164 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.751 -10.460 2.772 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.903 -8.947 0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.274 -10.642 0.365 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.180 -7.915 1.071 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.681 -7.567 0.202 1.00 0.00 H new ATOM 248 N PHE A 18 -5.098 -8.984 1.860 1.00 0.00 N ATOM 249 CA PHE A 18 -3.668 -9.191 1.505 1.00 0.00 C ATOM 250 C PHE A 18 -2.837 -9.192 2.787 1.00 0.00 C ATOM 251 O PHE A 18 -3.035 -8.373 3.664 1.00 0.00 O ATOM 252 CB PHE A 18 -3.197 -8.058 0.590 1.00 0.00 C ATOM 253 CG PHE A 18 -1.834 -8.393 0.037 1.00 0.00 C ATOM 254 CD1 PHE A 18 -1.720 -9.246 -1.066 1.00 0.00 C ATOM 255 CD2 PHE A 18 -0.685 -7.851 0.621 1.00 0.00 C ATOM 256 CE1 PHE A 18 -0.457 -9.558 -1.583 1.00 0.00 C ATOM 257 CE2 PHE A 18 0.579 -8.163 0.105 1.00 0.00 C ATOM 258 CZ PHE A 18 0.693 -9.016 -0.998 1.00 0.00 C ATOM 0 H PHE A 18 -5.326 -8.058 2.221 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.550 -10.142 0.986 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.907 -7.915 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.156 -7.121 1.145 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.607 -9.664 -1.519 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.772 -7.191 1.471 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.370 -10.217 -2.434 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.466 -7.745 0.559 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.667 -9.256 -1.398 1.00 0.00 H new ATOM 268 N ASP A 19 -1.911 -10.100 2.908 1.00 0.00 N ATOM 269 CA ASP A 19 -1.075 -10.135 4.137 1.00 0.00 C ATOM 270 C ASP A 19 0.034 -9.091 4.004 1.00 0.00 C ATOM 271 O ASP A 19 1.132 -9.384 3.580 1.00 0.00 O ATOM 272 CB ASP A 19 -0.465 -11.526 4.303 1.00 0.00 C ATOM 273 CG ASP A 19 -1.583 -12.563 4.438 1.00 0.00 C ATOM 274 OD1 ASP A 19 -2.706 -12.162 4.704 1.00 0.00 O ATOM 275 OD2 ASP A 19 -1.299 -13.737 4.276 1.00 0.00 O ATOM 0 H ASP A 19 -1.698 -10.816 2.213 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.686 -9.913 5.012 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.164 -11.763 3.445 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.176 -11.550 5.184 1.00 0.00 H new ATOM 280 N CYS A 20 -0.254 -7.870 4.352 1.00 0.00 N ATOM 281 CA CYS A 20 0.771 -6.796 4.237 1.00 0.00 C ATOM 282 C CYS A 20 1.877 -7.037 5.265 1.00 0.00 C ATOM 283 O CYS A 20 3.038 -6.766 5.023 1.00 0.00 O ATOM 284 CB CYS A 20 0.104 -5.446 4.499 1.00 0.00 C ATOM 285 SG CYS A 20 -1.408 -5.329 3.513 1.00 0.00 S ATOM 0 H CYS A 20 -1.159 -7.567 4.713 1.00 0.00 H new ATOM 0 HA CYS A 20 1.207 -6.801 3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.129 -5.342 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.784 -4.634 4.241 1.00 0.00 H new ATOM 290 N ARG A 21 1.521 -7.548 6.411 1.00 0.00 N ATOM 291 CA ARG A 21 2.539 -7.819 7.464 1.00 0.00 C ATOM 292 C ARG A 21 3.544 -8.838 6.934 1.00 0.00 C ATOM 293 O ARG A 21 4.744 -8.669 7.052 1.00 0.00 O ATOM 294 CB ARG A 21 1.828 -8.394 8.690 1.00 0.00 C ATOM 295 CG ARG A 21 2.716 -8.274 9.936 1.00 0.00 C ATOM 296 CD ARG A 21 3.853 -9.298 9.876 1.00 0.00 C ATOM 297 NE ARG A 21 4.497 -9.404 11.216 1.00 0.00 N ATOM 298 CZ ARG A 21 5.298 -8.461 11.634 1.00 0.00 C ATOM 299 NH1 ARG A 21 5.521 -7.416 10.885 1.00 0.00 N ATOM 300 NH2 ARG A 21 5.876 -8.563 12.800 1.00 0.00 N ATOM 0 H ARG A 21 0.563 -7.791 6.664 1.00 0.00 H new ATOM 0 HA ARG A 21 3.061 -6.901 7.733 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.889 -7.865 8.854 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.578 -9.440 8.515 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.127 -7.267 10.003 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.119 -8.435 10.834 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.466 -10.270 9.569 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.589 -8.997 9.130 1.00 0.00 H new ATOM 0 HE ARG A 21 4.312 -10.214 11.807 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.070 -7.336 9.974 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.146 -6.679 11.211 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.702 -9.380 13.386 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.501 -7.826 13.125 1.00 0.00 H new ATOM 314 N ARG A 22 3.064 -9.893 6.337 1.00 0.00 N ATOM 315 CA ARG A 22 3.986 -10.920 5.787 1.00 0.00 C ATOM 316 C ARG A 22 4.727 -10.331 4.592 1.00 0.00 C ATOM 317 O ARG A 22 5.923 -10.483 4.449 1.00 0.00 O ATOM 318 CB ARG A 22 3.177 -12.141 5.344 1.00 0.00 C ATOM 319 CG ARG A 22 3.861 -12.793 4.144 1.00 0.00 C ATOM 320 CD ARG A 22 3.257 -14.177 3.895 1.00 0.00 C ATOM 321 NE ARG A 22 3.954 -14.824 2.744 1.00 0.00 N ATOM 322 CZ ARG A 22 3.799 -14.356 1.535 1.00 0.00 C ATOM 323 NH1 ARG A 22 3.053 -13.305 1.332 1.00 0.00 N ATOM 324 NH2 ARG A 22 4.393 -14.938 0.529 1.00 0.00 N ATOM 0 H ARG A 22 2.071 -10.087 6.207 1.00 0.00 H new ATOM 0 HA ARG A 22 4.704 -11.223 6.549 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.097 -12.855 6.164 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.162 -11.843 5.081 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.739 -12.168 3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.932 -12.881 4.327 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.356 -14.795 4.788 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.191 -14.088 3.685 1.00 0.00 H new ATOM 0 HE ARG A 22 4.553 -15.634 2.903 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.590 -12.848 2.118 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.932 -12.940 0.387 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.978 -15.758 0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.272 -14.573 -0.416 1.00 0.00 H new ATOM 338 N SER A 23 4.024 -9.653 3.736 1.00 0.00 N ATOM 339 CA SER A 23 4.683 -9.041 2.555 1.00 0.00 C ATOM 340 C SER A 23 5.669 -7.965 3.023 1.00 0.00 C ATOM 341 O SER A 23 6.729 -7.795 2.455 1.00 0.00 O ATOM 342 CB SER A 23 3.617 -8.421 1.652 1.00 0.00 C ATOM 343 OG SER A 23 2.779 -9.451 1.143 1.00 0.00 O ATOM 0 H SER A 23 3.018 -9.495 3.803 1.00 0.00 H new ATOM 0 HA SER A 23 5.228 -9.802 1.997 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.025 -7.697 2.212 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.088 -7.880 0.831 1.00 0.00 H new ATOM 0 HG SER A 23 2.346 -9.143 0.320 1.00 0.00 H new ATOM 349 N LEU A 24 5.327 -7.237 4.056 1.00 0.00 N ATOM 350 CA LEU A 24 6.245 -6.170 4.558 1.00 0.00 C ATOM 351 C LEU A 24 7.546 -6.785 5.083 1.00 0.00 C ATOM 352 O LEU A 24 8.627 -6.371 4.715 1.00 0.00 O ATOM 353 CB LEU A 24 5.563 -5.410 5.695 1.00 0.00 C ATOM 354 CG LEU A 24 6.499 -4.315 6.214 1.00 0.00 C ATOM 355 CD1 LEU A 24 6.588 -3.182 5.189 1.00 0.00 C ATOM 356 CD2 LEU A 24 5.958 -3.765 7.534 1.00 0.00 C ATOM 0 H LEU A 24 4.453 -7.335 4.573 1.00 0.00 H new ATOM 0 HA LEU A 24 6.476 -5.493 3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.630 -4.969 5.343 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.306 -6.096 6.502 1.00 0.00 H new ATOM 0 HG LEU A 24 7.492 -4.736 6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.255 -2.405 5.562 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.976 -3.572 4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.596 -2.761 5.025 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.624 -2.985 7.904 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.964 -3.347 7.374 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.899 -4.570 8.267 1.00 0.00 H new ATOM 368 N ARG A 25 7.459 -7.769 5.944 1.00 0.00 N ATOM 369 CA ARG A 25 8.704 -8.392 6.483 1.00 0.00 C ATOM 370 C ARG A 25 9.426 -9.115 5.352 1.00 0.00 C ATOM 371 O ARG A 25 10.620 -9.332 5.398 1.00 0.00 O ATOM 372 CB ARG A 25 8.358 -9.384 7.596 1.00 0.00 C ATOM 373 CG ARG A 25 7.564 -10.550 7.013 1.00 0.00 C ATOM 374 CD ARG A 25 6.995 -11.406 8.146 1.00 0.00 C ATOM 375 NE ARG A 25 6.351 -12.620 7.568 1.00 0.00 N ATOM 376 CZ ARG A 25 5.633 -13.400 8.326 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.512 -13.137 9.598 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.044 -14.446 7.814 1.00 0.00 N ATOM 0 H ARG A 25 6.586 -8.164 6.294 1.00 0.00 H new ATOM 0 HA ARG A 25 9.349 -7.616 6.896 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.270 -9.751 8.067 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.777 -8.887 8.372 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.755 -10.174 6.387 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.206 -11.156 6.374 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.790 -11.694 8.834 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.268 -10.833 8.721 1.00 0.00 H new ATOM 0 HE ARG A 25 6.472 -12.840 6.579 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.979 -12.323 9.997 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.951 -13.746 10.194 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.146 -14.653 6.820 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.482 -15.056 8.407 1.00 0.00 H new ATOM 392 N ASN A 26 8.709 -9.478 4.325 1.00 0.00 N ATOM 393 CA ASN A 26 9.348 -10.174 3.176 1.00 0.00 C ATOM 394 C ASN A 26 10.085 -9.140 2.325 1.00 0.00 C ATOM 395 O ASN A 26 10.732 -9.467 1.350 1.00 0.00 O ATOM 396 CB ASN A 26 8.266 -10.847 2.328 1.00 0.00 C ATOM 397 CG ASN A 26 7.651 -12.016 3.100 1.00 0.00 C ATOM 398 OD1 ASN A 26 8.241 -12.522 4.035 1.00 0.00 O ATOM 399 ND2 ASN A 26 6.481 -12.468 2.745 1.00 0.00 N ATOM 0 H ASN A 26 7.705 -9.322 4.233 1.00 0.00 H new ATOM 0 HA ASN A 26 10.048 -10.927 3.538 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.493 -10.124 2.069 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.695 -11.204 1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.060 -13.247 3.252 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.987 -12.043 1.961 1.00 0.00 H new ATOM 406 N GLY A 27 9.987 -7.892 2.693 1.00 0.00 N ATOM 407 CA GLY A 27 10.673 -6.825 1.915 1.00 0.00 C ATOM 408 C GLY A 27 9.843 -6.489 0.677 1.00 0.00 C ATOM 409 O GLY A 27 10.341 -5.959 -0.297 1.00 0.00 O ATOM 0 H GLY A 27 9.459 -7.565 3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.803 -5.936 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.669 -7.157 1.620 1.00 0.00 H new ATOM 413 N ASP A 28 8.575 -6.797 0.706 1.00 0.00 N ATOM 414 CA ASP A 28 7.713 -6.499 -0.466 1.00 0.00 C ATOM 415 C ASP A 28 7.778 -5.004 -0.778 1.00 0.00 C ATOM 416 O ASP A 28 7.818 -4.600 -1.923 1.00 0.00 O ATOM 417 CB ASP A 28 6.274 -6.895 -0.146 1.00 0.00 C ATOM 418 CG ASP A 28 5.412 -6.718 -1.391 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.496 -5.663 -1.995 1.00 0.00 O ATOM 420 OD2 ASP A 28 4.685 -7.640 -1.722 1.00 0.00 O ATOM 0 H ASP A 28 8.101 -7.242 1.492 1.00 0.00 H new ATOM 0 HA ASP A 28 8.061 -7.063 -1.331 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.237 -7.931 0.192 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.888 -6.280 0.667 1.00 0.00 H new ATOM 425 N CYS A 29 7.800 -4.182 0.232 1.00 0.00 N ATOM 426 CA CYS A 29 7.874 -2.716 -0.008 1.00 0.00 C ATOM 427 C CYS A 29 9.232 -2.388 -0.623 1.00 0.00 C ATOM 428 O CYS A 29 9.422 -1.352 -1.228 1.00 0.00 O ATOM 429 CB CYS A 29 7.733 -1.971 1.322 1.00 0.00 C ATOM 430 SG CYS A 29 6.286 -2.578 2.221 1.00 0.00 S ATOM 0 H CYS A 29 7.770 -4.462 1.212 1.00 0.00 H new ATOM 0 HA CYS A 29 7.072 -2.411 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.631 -2.112 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.636 -0.901 1.140 1.00 0.00 H new ATOM 435 N ASP A 30 10.184 -3.262 -0.456 1.00 0.00 N ATOM 436 CA ASP A 30 11.537 -3.000 -1.012 1.00 0.00 C ATOM 437 C ASP A 30 11.667 -3.634 -2.400 1.00 0.00 C ATOM 438 O ASP A 30 12.704 -3.561 -3.028 1.00 0.00 O ATOM 439 CB ASP A 30 12.588 -3.596 -0.072 1.00 0.00 C ATOM 440 CG ASP A 30 12.612 -2.797 1.234 1.00 0.00 C ATOM 441 OD1 ASP A 30 11.980 -1.754 1.278 1.00 0.00 O ATOM 442 OD2 ASP A 30 13.259 -3.241 2.166 1.00 0.00 O ATOM 0 H ASP A 30 10.082 -4.146 0.042 1.00 0.00 H new ATOM 0 HA ASP A 30 11.690 -1.924 -1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.358 -4.642 0.132 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.570 -3.572 -0.544 1.00 0.00 H new ATOM 447 N ASN A 31 10.625 -4.252 -2.885 1.00 0.00 N ATOM 448 CA ASN A 31 10.701 -4.886 -4.230 1.00 0.00 C ATOM 449 C ASN A 31 9.983 -4.001 -5.249 1.00 0.00 C ATOM 450 O ASN A 31 8.794 -3.772 -5.159 1.00 0.00 O ATOM 451 CB ASN A 31 10.026 -6.254 -4.167 1.00 0.00 C ATOM 452 CG ASN A 31 10.409 -7.079 -5.393 1.00 0.00 C ATOM 453 OD1 ASN A 31 11.231 -6.670 -6.190 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.837 -8.234 -5.576 1.00 0.00 N ATOM 0 H ASN A 31 9.727 -4.345 -2.409 1.00 0.00 H new ATOM 0 HA ASN A 31 11.742 -5.004 -4.531 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.326 -6.776 -3.258 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.944 -6.133 -4.123 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.078 -8.799 -6.390 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.148 -8.574 -4.905 1.00 0.00 H new ATOM 461 N ASP A 32 10.696 -3.499 -6.220 1.00 0.00 N ATOM 462 CA ASP A 32 10.050 -2.629 -7.242 1.00 0.00 C ATOM 463 C ASP A 32 8.941 -3.411 -7.937 1.00 0.00 C ATOM 464 O ASP A 32 7.938 -2.863 -8.344 1.00 0.00 O ATOM 465 CB ASP A 32 11.083 -2.177 -8.274 1.00 0.00 C ATOM 466 CG ASP A 32 10.466 -1.089 -9.154 1.00 0.00 C ATOM 467 OD1 ASP A 32 9.293 -0.805 -8.976 1.00 0.00 O ATOM 468 OD2 ASP A 32 11.176 -0.559 -9.994 1.00 0.00 O ATOM 0 H ASP A 32 11.696 -3.654 -6.349 1.00 0.00 H new ATOM 0 HA ASP A 32 9.631 -1.749 -6.754 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.973 -1.796 -7.773 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.398 -3.022 -8.886 1.00 0.00 H new ATOM 473 N ASP A 33 9.121 -4.691 -8.076 1.00 0.00 N ATOM 474 CA ASP A 33 8.085 -5.522 -8.743 1.00 0.00 C ATOM 475 C ASP A 33 6.822 -5.544 -7.885 1.00 0.00 C ATOM 476 O ASP A 33 5.733 -5.764 -8.375 1.00 0.00 O ATOM 477 CB ASP A 33 8.614 -6.944 -8.911 1.00 0.00 C ATOM 478 CG ASP A 33 7.658 -7.744 -9.796 1.00 0.00 C ATOM 479 OD1 ASP A 33 6.647 -7.189 -10.195 1.00 0.00 O ATOM 480 OD2 ASP A 33 7.953 -8.898 -10.061 1.00 0.00 O ATOM 0 H ASP A 33 9.944 -5.200 -7.755 1.00 0.00 H new ATOM 0 HA ASP A 33 7.850 -5.102 -9.721 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.608 -6.923 -9.358 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.712 -7.424 -7.937 1.00 0.00 H new ATOM 485 N LYS A 34 6.959 -5.328 -6.606 1.00 0.00 N ATOM 486 CA LYS A 34 5.763 -5.348 -5.723 1.00 0.00 C ATOM 487 C LYS A 34 5.482 -3.939 -5.203 1.00 0.00 C ATOM 488 O LYS A 34 4.534 -3.719 -4.475 1.00 0.00 O ATOM 489 CB LYS A 34 6.025 -6.273 -4.538 1.00 0.00 C ATOM 490 CG LYS A 34 6.579 -7.608 -5.040 1.00 0.00 C ATOM 491 CD LYS A 34 6.466 -8.652 -3.928 1.00 0.00 C ATOM 492 CE LYS A 34 7.080 -9.971 -4.398 1.00 0.00 C ATOM 493 NZ LYS A 34 6.989 -10.979 -3.304 1.00 0.00 N ATOM 0 H LYS A 34 7.845 -5.139 -6.137 1.00 0.00 H new ATOM 0 HA LYS A 34 4.904 -5.705 -6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.733 -5.809 -3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.102 -6.437 -3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.026 -7.936 -5.920 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.620 -7.493 -5.342 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.977 -8.300 -3.032 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.420 -8.801 -3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.558 -10.332 -5.284 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.122 -9.819 -4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.407 -11.876 -3.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.506 -10.634 -2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.991 -11.131 -3.054 1.00 0.00 H new ATOM 507 N LEU A 35 6.295 -2.984 -5.563 1.00 0.00 N ATOM 508 CA LEU A 35 6.058 -1.598 -5.071 1.00 0.00 C ATOM 509 C LEU A 35 4.664 -1.135 -5.484 1.00 0.00 C ATOM 510 O LEU A 35 3.902 -0.639 -4.679 1.00 0.00 O ATOM 511 CB LEU A 35 7.111 -0.658 -5.658 1.00 0.00 C ATOM 512 CG LEU A 35 8.328 -0.609 -4.733 1.00 0.00 C ATOM 513 CD1 LEU A 35 9.414 0.271 -5.355 1.00 0.00 C ATOM 514 CD2 LEU A 35 7.912 -0.019 -3.384 1.00 0.00 C ATOM 0 H LEU A 35 7.106 -3.101 -6.171 1.00 0.00 H new ATOM 0 HA LEU A 35 6.131 -1.585 -3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.408 -1.002 -6.649 1.00 0.00 H new ATOM 0 HB3 LEU A 35 6.694 0.342 -5.780 1.00 0.00 H new ATOM 0 HG LEU A 35 8.717 -1.618 -4.592 1.00 0.00 H new ATOM 0 HD11 LEU A 35 10.279 0.303 -4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.710 -0.143 -6.319 1.00 0.00 H new ATOM 0 HD13 LEU A 35 9.028 1.280 -5.497 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.776 0.018 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.525 0.989 -3.532 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.138 -0.643 -2.937 1.00 0.00 H new ATOM 526 N LEU A 36 4.315 -1.305 -6.729 1.00 0.00 N ATOM 527 CA LEU A 36 2.959 -0.885 -7.176 1.00 0.00 C ATOM 528 C LEU A 36 1.924 -1.749 -6.467 1.00 0.00 C ATOM 529 O LEU A 36 0.874 -1.286 -6.068 1.00 0.00 O ATOM 530 CB LEU A 36 2.834 -1.072 -8.686 1.00 0.00 C ATOM 531 CG LEU A 36 1.446 -0.615 -9.136 1.00 0.00 C ATOM 532 CD1 LEU A 36 1.555 0.119 -10.471 1.00 0.00 C ATOM 533 CD2 LEU A 36 0.536 -1.836 -9.305 1.00 0.00 C ATOM 0 H LEU A 36 4.907 -1.714 -7.452 1.00 0.00 H new ATOM 0 HA LEU A 36 2.797 0.166 -6.935 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.604 -0.497 -9.201 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.988 -2.118 -8.949 1.00 0.00 H new ATOM 0 HG LEU A 36 1.027 0.055 -8.385 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.564 0.444 -10.790 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.202 0.988 -10.356 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.976 -0.551 -11.221 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.454 -1.511 -9.626 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.959 -2.504 -10.055 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.454 -2.363 -8.354 1.00 0.00 H new ATOM 545 N GLU A 37 2.221 -3.006 -6.302 1.00 0.00 N ATOM 546 CA GLU A 37 1.265 -3.908 -5.616 1.00 0.00 C ATOM 547 C GLU A 37 1.031 -3.388 -4.198 1.00 0.00 C ATOM 548 O GLU A 37 -0.071 -3.402 -3.694 1.00 0.00 O ATOM 549 CB GLU A 37 1.865 -5.315 -5.560 1.00 0.00 C ATOM 550 CG GLU A 37 2.081 -5.827 -6.986 1.00 0.00 C ATOM 551 CD GLU A 37 0.734 -5.943 -7.701 1.00 0.00 C ATOM 552 OE1 GLU A 37 -0.278 -5.941 -7.020 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.738 -6.031 -8.917 1.00 0.00 O ATOM 0 H GLU A 37 3.087 -3.446 -6.614 1.00 0.00 H new ATOM 0 HA GLU A 37 0.317 -3.940 -6.154 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.811 -5.298 -5.019 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.199 -5.986 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.736 -5.148 -7.531 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.576 -6.798 -6.963 1.00 0.00 H new ATOM 560 N MET A 38 2.064 -2.914 -3.558 1.00 0.00 N ATOM 561 CA MET A 38 1.912 -2.379 -2.176 1.00 0.00 C ATOM 562 C MET A 38 1.115 -1.077 -2.208 1.00 0.00 C ATOM 563 O MET A 38 0.200 -0.878 -1.435 1.00 0.00 O ATOM 564 CB MET A 38 3.293 -2.096 -1.600 1.00 0.00 C ATOM 565 CG MET A 38 3.994 -3.414 -1.281 1.00 0.00 C ATOM 566 SD MET A 38 3.084 -4.279 0.020 1.00 0.00 S ATOM 567 CE MET A 38 2.263 -5.496 -1.039 1.00 0.00 C ATOM 0 H MET A 38 3.011 -2.874 -3.935 1.00 0.00 H new ATOM 0 HA MET A 38 1.388 -3.111 -1.562 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.884 -1.521 -2.312 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.205 -1.491 -0.697 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.050 -4.035 -2.175 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.018 -3.225 -0.960 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.191 -5.484 -0.844 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.444 -5.249 -2.085 1.00 0.00 H new ATOM 0 HE3 MET A 38 2.659 -6.489 -0.827 1.00 0.00 H new ATOM 577 N GLY A 39 1.453 -0.190 -3.100 1.00 0.00 N ATOM 578 CA GLY A 39 0.711 1.096 -3.185 1.00 0.00 C ATOM 579 C GLY A 39 -0.765 0.789 -3.399 1.00 0.00 C ATOM 580 O GLY A 39 -1.636 1.555 -3.038 1.00 0.00 O ATOM 0 H GLY A 39 2.211 -0.300 -3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.849 1.674 -2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.095 1.701 -4.006 1.00 0.00 H new ATOM 584 N TYR A 40 -1.045 -0.334 -3.993 1.00 0.00 N ATOM 585 CA TYR A 40 -2.453 -0.722 -4.255 1.00 0.00 C ATOM 586 C TYR A 40 -2.988 -1.594 -3.111 1.00 0.00 C ATOM 587 O TYR A 40 -4.041 -1.337 -2.561 1.00 0.00 O ATOM 588 CB TYR A 40 -2.505 -1.513 -5.559 1.00 0.00 C ATOM 589 CG TYR A 40 -3.894 -2.048 -5.759 1.00 0.00 C ATOM 590 CD1 TYR A 40 -4.273 -3.238 -5.133 1.00 0.00 C ATOM 591 CD2 TYR A 40 -4.808 -1.353 -6.559 1.00 0.00 C ATOM 592 CE1 TYR A 40 -5.565 -3.740 -5.307 1.00 0.00 C ATOM 593 CE2 TYR A 40 -6.102 -1.854 -6.734 1.00 0.00 C ATOM 594 CZ TYR A 40 -6.481 -3.048 -6.106 1.00 0.00 C ATOM 595 OH TYR A 40 -7.756 -3.542 -6.277 1.00 0.00 O ATOM 0 H TYR A 40 -0.348 -1.007 -4.312 1.00 0.00 H new ATOM 0 HA TYR A 40 -3.068 0.175 -4.328 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.225 -0.874 -6.397 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.788 -2.333 -5.529 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.566 -3.771 -4.514 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.515 -0.432 -7.040 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.856 -4.662 -4.825 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.809 -1.321 -7.353 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.265 -2.940 -6.860 1.00 0.00 H new ATOM 605 N TYR A 41 -2.282 -2.635 -2.764 1.00 0.00 N ATOM 606 CA TYR A 41 -2.757 -3.537 -1.678 1.00 0.00 C ATOM 607 C TYR A 41 -2.458 -2.942 -0.299 1.00 0.00 C ATOM 608 O TYR A 41 -3.319 -2.879 0.550 1.00 0.00 O ATOM 609 CB TYR A 41 -2.064 -4.896 -1.807 1.00 0.00 C ATOM 610 CG TYR A 41 -2.721 -5.697 -2.908 1.00 0.00 C ATOM 611 CD1 TYR A 41 -3.941 -6.343 -2.668 1.00 0.00 C ATOM 612 CD2 TYR A 41 -2.114 -5.795 -4.165 1.00 0.00 C ATOM 613 CE1 TYR A 41 -4.552 -7.087 -3.685 1.00 0.00 C ATOM 614 CE2 TYR A 41 -2.726 -6.539 -5.183 1.00 0.00 C ATOM 615 CZ TYR A 41 -3.946 -7.185 -4.942 1.00 0.00 C ATOM 616 OH TYR A 41 -4.548 -7.918 -5.943 1.00 0.00 O ATOM 0 H TYR A 41 -1.393 -2.900 -3.188 1.00 0.00 H new ATOM 0 HA TYR A 41 -3.836 -3.656 -1.775 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.006 -4.757 -2.027 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.125 -5.438 -0.863 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.410 -6.267 -1.698 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -1.174 -5.297 -4.351 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.492 -7.585 -3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.257 -6.614 -6.153 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.996 -7.882 -6.752 1.00 0.00 H new ATOM 626 N CYS A 42 -1.250 -2.522 -0.054 1.00 0.00 N ATOM 627 CA CYS A 42 -0.939 -1.962 1.288 1.00 0.00 C ATOM 628 C CYS A 42 -0.114 -0.682 1.163 1.00 0.00 C ATOM 629 O CYS A 42 1.070 -0.675 1.433 1.00 0.00 O ATOM 630 CB CYS A 42 -0.155 -2.994 2.094 1.00 0.00 C ATOM 631 SG CYS A 42 -0.781 -4.646 1.722 1.00 0.00 S ATOM 0 H CYS A 42 -0.474 -2.541 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.875 -1.724 1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.906 -2.932 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.251 -2.788 3.160 1.00 0.00 H new ATOM 636 N PRO A 43 -0.742 0.397 0.778 1.00 0.00 N ATOM 637 CA PRO A 43 -0.053 1.709 0.628 1.00 0.00 C ATOM 638 C PRO A 43 0.420 2.247 1.983 1.00 0.00 C ATOM 639 O PRO A 43 1.456 2.874 2.088 1.00 0.00 O ATOM 640 CB PRO A 43 -1.125 2.625 0.030 1.00 0.00 C ATOM 641 CG PRO A 43 -2.432 1.987 0.369 1.00 0.00 C ATOM 642 CD PRO A 43 -2.172 0.485 0.441 1.00 0.00 C ATOM 0 HA PRO A 43 0.840 1.638 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.059 3.630 0.447 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.003 2.719 -1.049 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.812 2.361 1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.183 2.215 -0.387 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.793 0.007 1.199 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.391 -0.006 -0.507 1.00 0.00 H new ATOM 650 N VAL A 44 -0.333 1.999 3.016 1.00 0.00 N ATOM 651 CA VAL A 44 0.064 2.482 4.368 1.00 0.00 C ATOM 652 C VAL A 44 1.145 1.561 4.933 1.00 0.00 C ATOM 653 O VAL A 44 2.129 2.003 5.491 1.00 0.00 O ATOM 654 CB VAL A 44 -1.159 2.457 5.289 1.00 0.00 C ATOM 655 CG1 VAL A 44 -0.752 2.878 6.701 1.00 0.00 C ATOM 656 CG2 VAL A 44 -2.217 3.421 4.753 1.00 0.00 C ATOM 0 H VAL A 44 -1.211 1.480 2.983 1.00 0.00 H new ATOM 0 HA VAL A 44 0.450 3.499 4.300 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.567 1.447 5.320 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.626 2.859 7.352 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.001 2.189 7.083 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.341 3.887 6.675 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.089 3.405 5.407 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.806 4.430 4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.511 3.116 3.749 1.00 0.00 H new ATOM 666 N THR A 45 0.960 0.278 4.794 1.00 0.00 N ATOM 667 CA THR A 45 1.959 -0.691 5.327 1.00 0.00 C ATOM 668 C THR A 45 3.351 -0.392 4.771 1.00 0.00 C ATOM 669 O THR A 45 4.339 -0.498 5.470 1.00 0.00 O ATOM 670 CB THR A 45 1.559 -2.103 4.905 1.00 0.00 C ATOM 671 OG1 THR A 45 0.226 -2.367 5.320 1.00 0.00 O ATOM 672 CG2 THR A 45 2.506 -3.111 5.548 1.00 0.00 C ATOM 0 H THR A 45 0.155 -0.144 4.331 1.00 0.00 H new ATOM 0 HA THR A 45 1.982 -0.605 6.413 1.00 0.00 H new ATOM 0 HB THR A 45 1.620 -2.188 3.820 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.219 -3.137 5.926 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.222 -4.120 5.248 1.00 0.00 H new ATOM 0 HG22 THR A 45 3.527 -2.910 5.223 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.447 -3.025 6.633 1.00 0.00 H new ATOM 680 N CYS A 46 3.446 -0.048 3.517 1.00 0.00 N ATOM 681 CA CYS A 46 4.787 0.224 2.925 1.00 0.00 C ATOM 682 C CYS A 46 5.198 1.680 3.157 1.00 0.00 C ATOM 683 O CYS A 46 6.293 2.082 2.814 1.00 0.00 O ATOM 684 CB CYS A 46 4.746 -0.080 1.430 1.00 0.00 C ATOM 685 SG CYS A 46 4.703 -1.873 1.184 1.00 0.00 S ATOM 0 H CYS A 46 2.658 0.056 2.878 1.00 0.00 H new ATOM 0 HA CYS A 46 5.525 -0.415 3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.868 0.382 0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.620 0.345 0.937 1.00 0.00 H new ATOM 690 N GLY A 47 4.350 2.472 3.748 1.00 0.00 N ATOM 691 CA GLY A 47 4.725 3.891 4.012 1.00 0.00 C ATOM 692 C GLY A 47 4.594 4.733 2.742 1.00 0.00 C ATOM 693 O GLY A 47 5.348 5.660 2.523 1.00 0.00 O ATOM 0 H GLY A 47 3.417 2.202 4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.085 4.301 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.750 3.938 4.381 1.00 0.00 H new ATOM 697 N PHE A 48 3.631 4.443 1.914 1.00 0.00 N ATOM 698 CA PHE A 48 3.449 5.259 0.681 1.00 0.00 C ATOM 699 C PHE A 48 2.265 6.187 0.905 1.00 0.00 C ATOM 700 O PHE A 48 2.064 7.146 0.191 1.00 0.00 O ATOM 701 CB PHE A 48 3.165 4.343 -0.508 1.00 0.00 C ATOM 702 CG PHE A 48 4.296 3.357 -0.688 1.00 0.00 C ATOM 703 CD1 PHE A 48 5.586 3.650 -0.220 1.00 0.00 C ATOM 704 CD2 PHE A 48 4.049 2.145 -1.338 1.00 0.00 C ATOM 705 CE1 PHE A 48 6.623 2.728 -0.407 1.00 0.00 C ATOM 706 CE2 PHE A 48 5.087 1.225 -1.522 1.00 0.00 C ATOM 707 CZ PHE A 48 6.373 1.519 -1.057 1.00 0.00 C ATOM 0 H PHE A 48 2.965 3.680 2.036 1.00 0.00 H new ATOM 0 HA PHE A 48 4.351 5.834 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.228 3.808 -0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.043 4.937 -1.414 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.779 4.586 0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.057 1.918 -1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 48 7.617 2.953 -0.048 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.895 0.288 -2.023 1.00 0.00 H new ATOM 0 HZ PHE A 48 7.174 0.809 -1.201 1.00 0.00 H new ATOM 717 N CYS A 49 1.492 5.906 1.913 1.00 0.00 N ATOM 718 CA CYS A 49 0.320 6.763 2.219 1.00 0.00 C ATOM 719 C CYS A 49 0.043 6.724 3.723 1.00 0.00 C ATOM 720 O CYS A 49 0.665 5.981 4.458 1.00 0.00 O ATOM 721 CB CYS A 49 -0.901 6.245 1.463 1.00 0.00 C ATOM 722 SG CYS A 49 -2.057 7.609 1.184 1.00 0.00 S ATOM 0 H CYS A 49 1.624 5.114 2.542 1.00 0.00 H new ATOM 0 HA CYS A 49 0.528 7.788 1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.596 5.811 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.386 5.453 2.033 1.00 0.00 H new ATOM 727 N GLU A 50 -0.884 7.515 4.191 1.00 0.00 N ATOM 728 CA GLU A 50 -1.194 7.517 5.652 1.00 0.00 C ATOM 729 C GLU A 50 -2.505 6.761 5.903 1.00 0.00 C ATOM 730 O GLU A 50 -3.330 6.626 5.019 1.00 0.00 O ATOM 731 CB GLU A 50 -1.332 8.957 6.148 1.00 0.00 C ATOM 732 CG GLU A 50 0.001 9.424 6.740 1.00 0.00 C ATOM 733 CD GLU A 50 0.089 10.948 6.653 1.00 0.00 C ATOM 734 OE1 GLU A 50 -0.755 11.605 7.239 1.00 0.00 O ATOM 735 OE2 GLU A 50 1.000 11.430 6.002 1.00 0.00 O ATOM 0 H GLU A 50 -1.440 8.159 3.628 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.384 7.025 6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.625 9.609 5.326 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.118 9.020 6.901 1.00 0.00 H new ATOM 0 HG2 GLU A 50 0.083 9.103 7.778 1.00 0.00 H new ATOM 0 HG3 GLU A 50 0.831 8.969 6.199 1.00 0.00 H new ATOM 742 N PRO A 51 -2.683 6.257 7.098 1.00 0.00 N ATOM 743 CA PRO A 51 -3.907 5.493 7.487 1.00 0.00 C ATOM 744 C PRO A 51 -5.142 6.384 7.635 1.00 0.00 C ATOM 745 O PRO A 51 -6.066 6.217 6.857 1.00 0.00 O ATOM 746 CB PRO A 51 -3.537 4.879 8.837 1.00 0.00 C ATOM 747 CG PRO A 51 -2.488 5.773 9.404 1.00 0.00 C ATOM 748 CD PRO A 51 -1.737 6.379 8.218 1.00 0.00 C ATOM 749 OXT PRO A 51 -5.144 7.213 8.528 1.00 0.00 O ATOM 0 HA PRO A 51 -4.176 4.761 6.726 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -4.404 4.825 9.495 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -3.164 3.862 8.717 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -2.936 6.554 10.018 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -1.809 5.213 10.047 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.470 7.419 8.404 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.809 5.843 8.017 1.00 0.00 H new TER 757 PRO A 51