USER MOD reduce.3.24.130724 H: found=0, std=0, add=523, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 523 hydrogens (12 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 49 HIS : no HD1:sc= -16.3! C(o=-16!,f=-23!) USER MOD Set 1.2: A1318 ATP O2' : rot -72:sc= 1.99 USER MOD Set 1.3: A1318 ATP O3' : rot 98:sc= -1.23 USER MOD Set 2.1: A 45 THR OG1 : rot 27:sc= -3.07! USER MOD Set 2.2: A 47 HIS : no HE2:sc= -3.12! C(o=-6.2!,f=-12!) USER MOD Set 3.1: A 30 MET CE :methyl -176:sc= -1.56 (180deg=-1.21) USER MOD Set 3.2: A 38 SER OG : rot -58:sc= 0.379! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -153:sc= -0.093 (180deg=-0.461) USER MOD Single : A 12 LYS NZ :NH3+ -134:sc= -1.83 (180deg=-4.12!) USER MOD Single : A 21 LYS NZ :NH3+ -132:sc= -0.521 (180deg=-3.09!) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -4.67! C(o=-5.3!,f=-4.7!) USER MOD Single : A 28 TYR OH : rot 29:sc= 0.57 USER MOD Single : A 29 ASN :FLIP amide:sc= -3.45! C(o=-7.7!,f=-3.4!) USER MOD Single : A 32 LYS NZ :NH3+ -150:sc= -0.265 (180deg=-1.49!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.069 USER MOD Single : A 36 ASN : amide:sc= -1.33! C(o=-1.3!,f=-2.2!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -72:sc= -1.86! USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 18:sc= 0.48! USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.177 3.933 -19.029 1.00 0.00 N ATOM 2 CA GLY A 1 7.098 3.729 -17.555 1.00 0.00 C ATOM 3 C GLY A 1 8.013 4.722 -16.849 1.00 0.00 C ATOM 4 O GLY A 1 9.204 4.809 -17.153 1.00 0.00 O ATOM 0 H1 GLY A 1 6.551 3.254 -19.507 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.879 4.902 -19.262 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.156 3.786 -19.348 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.071 3.861 -17.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.389 2.709 -17.303 1.00 0.00 H new ATOM 10 N SER A 2 7.452 5.470 -15.904 1.00 0.00 N ATOM 11 CA SER A 2 8.228 6.454 -15.157 1.00 0.00 C ATOM 12 C SER A 2 7.795 6.477 -13.695 1.00 0.00 C ATOM 13 O SER A 2 6.611 6.620 -13.390 1.00 0.00 O ATOM 14 CB SER A 2 8.044 7.842 -15.770 1.00 0.00 C ATOM 15 OG SER A 2 9.320 8.411 -16.034 1.00 0.00 O ATOM 0 H SER A 2 6.469 5.414 -15.638 1.00 0.00 H new ATOM 0 HA SER A 2 9.280 6.174 -15.208 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.467 7.772 -16.692 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.482 8.481 -15.089 1.00 0.00 H new ATOM 0 HG SER A 2 9.206 9.301 -16.429 1.00 0.00 H new ATOM 21 N PHE A 3 8.763 6.333 -12.795 1.00 0.00 N ATOM 22 CA PHE A 3 8.471 6.337 -11.366 1.00 0.00 C ATOM 23 C PHE A 3 7.517 7.474 -11.017 1.00 0.00 C ATOM 24 O PHE A 3 7.944 8.605 -10.790 1.00 0.00 O ATOM 25 CB PHE A 3 9.767 6.495 -10.570 1.00 0.00 C ATOM 26 CG PHE A 3 10.230 5.142 -10.087 1.00 0.00 C ATOM 27 CD1 PHE A 3 10.100 4.022 -10.916 1.00 0.00 C ATOM 28 CD2 PHE A 3 10.787 5.007 -8.809 1.00 0.00 C ATOM 29 CE1 PHE A 3 10.527 2.767 -10.468 1.00 0.00 C ATOM 30 CE2 PHE A 3 11.213 3.751 -8.361 1.00 0.00 C ATOM 31 CZ PHE A 3 11.084 2.631 -9.190 1.00 0.00 C ATOM 0 H PHE A 3 9.749 6.213 -13.027 1.00 0.00 H new ATOM 0 HA PHE A 3 7.998 5.389 -11.108 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.535 6.953 -11.193 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.606 7.160 -9.722 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.670 4.126 -11.901 1.00 0.00 H new ATOM 0 HD2 PHE A 3 10.888 5.871 -8.170 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.427 1.903 -11.108 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.641 3.646 -7.375 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.414 1.662 -8.845 1.00 0.00 H new ATOM 41 N ARG A 4 6.226 7.165 -10.974 1.00 0.00 N ATOM 42 CA ARG A 4 5.226 8.176 -10.649 1.00 0.00 C ATOM 43 C ARG A 4 3.957 7.529 -10.102 1.00 0.00 C ATOM 44 O ARG A 4 3.612 7.712 -8.934 1.00 0.00 O ATOM 45 CB ARG A 4 4.887 8.995 -11.897 1.00 0.00 C ATOM 46 CG ARG A 4 5.513 10.386 -11.783 1.00 0.00 C ATOM 47 CD ARG A 4 4.628 11.274 -10.906 1.00 0.00 C ATOM 48 NE ARG A 4 4.754 10.887 -9.507 1.00 0.00 N ATOM 49 CZ ARG A 4 5.805 11.256 -8.783 1.00 0.00 C ATOM 50 NH1 ARG A 4 6.751 11.973 -9.326 1.00 0.00 N ATOM 51 NH2 ARG A 4 5.892 10.901 -7.531 1.00 0.00 N ATOM 0 H ARG A 4 5.850 6.235 -11.158 1.00 0.00 H new ATOM 0 HA ARG A 4 5.640 8.832 -9.883 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.259 8.490 -12.788 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.806 9.079 -12.006 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.512 10.313 -11.353 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.623 10.829 -12.773 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.914 12.319 -11.029 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.588 11.189 -11.222 1.00 0.00 H new ATOM 0 HE ARG A 4 4.022 10.323 -9.076 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.683 12.250 -10.305 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.558 12.257 -8.771 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.153 10.340 -7.107 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.699 11.184 -6.975 1.00 0.00 H new ATOM 65 N VAL A 5 3.263 6.780 -10.952 1.00 0.00 N ATOM 66 CA VAL A 5 2.030 6.119 -10.536 1.00 0.00 C ATOM 67 C VAL A 5 1.960 4.702 -11.093 1.00 0.00 C ATOM 68 O VAL A 5 2.001 4.496 -12.306 1.00 0.00 O ATOM 69 CB VAL A 5 0.821 6.920 -11.024 1.00 0.00 C ATOM 70 CG1 VAL A 5 0.703 8.212 -10.213 1.00 0.00 C ATOM 71 CG2 VAL A 5 1.001 7.264 -12.506 1.00 0.00 C ATOM 0 H VAL A 5 3.529 6.616 -11.923 1.00 0.00 H new ATOM 0 HA VAL A 5 2.020 6.067 -9.447 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.084 6.326 -10.895 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.158 8.782 -10.561 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.575 7.969 -9.158 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.608 8.806 -10.342 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.140 7.835 -12.854 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.906 7.858 -12.634 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.085 6.345 -13.085 1.00 0.00 H new ATOM 81 N LYS A 6 1.846 3.727 -10.196 1.00 0.00 N ATOM 82 CA LYS A 6 1.763 2.329 -10.603 1.00 0.00 C ATOM 83 C LYS A 6 0.600 1.641 -9.894 1.00 0.00 C ATOM 84 O LYS A 6 0.793 0.687 -9.139 1.00 0.00 O ATOM 85 CB LYS A 6 3.071 1.606 -10.274 1.00 0.00 C ATOM 86 CG LYS A 6 3.068 0.222 -10.928 1.00 0.00 C ATOM 87 CD LYS A 6 4.502 -0.308 -11.011 1.00 0.00 C ATOM 88 CE LYS A 6 5.159 0.195 -12.298 1.00 0.00 C ATOM 89 NZ LYS A 6 4.559 -0.506 -13.468 1.00 0.00 N ATOM 0 H LYS A 6 1.809 3.878 -9.188 1.00 0.00 H new ATOM 0 HA LYS A 6 1.595 2.289 -11.679 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.920 2.187 -10.633 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.184 1.509 -9.194 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.449 -0.464 -10.350 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.633 0.281 -11.926 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.074 0.024 -10.145 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.500 -1.398 -10.993 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.018 1.272 -12.394 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.234 0.016 -12.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.250 -0.539 -14.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.298 -1.475 -13.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.710 0.006 -13.781 1.00 0.00 H new ATOM 103 N PRO A 7 -0.593 2.113 -10.126 1.00 0.00 N ATOM 104 CA PRO A 7 -1.825 1.551 -9.509 1.00 0.00 C ATOM 105 C PRO A 7 -1.778 0.029 -9.409 1.00 0.00 C ATOM 106 O PRO A 7 -0.955 -0.619 -10.056 1.00 0.00 O ATOM 107 CB PRO A 7 -2.927 2.006 -10.463 1.00 0.00 C ATOM 108 CG PRO A 7 -2.432 3.285 -11.062 1.00 0.00 C ATOM 109 CD PRO A 7 -0.900 3.245 -11.014 1.00 0.00 C ATOM 0 HA PRO A 7 -1.969 1.890 -8.483 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.113 1.258 -11.233 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.867 2.159 -9.933 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.782 3.390 -12.089 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.812 4.142 -10.507 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.475 3.098 -12.007 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.490 4.177 -10.626 1.00 0.00 H new ATOM 117 N CYS A 8 -2.668 -0.537 -8.596 1.00 0.00 N ATOM 118 CA CYS A 8 -2.714 -1.985 -8.426 1.00 0.00 C ATOM 119 C CYS A 8 -2.536 -2.678 -9.771 1.00 0.00 C ATOM 120 O CYS A 8 -2.526 -2.028 -10.814 1.00 0.00 O ATOM 121 CB CYS A 8 -4.048 -2.402 -7.803 1.00 0.00 C ATOM 122 SG CYS A 8 -4.264 -4.190 -7.986 1.00 0.00 S ATOM 0 H CYS A 8 -3.359 -0.021 -8.051 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.903 -2.283 -7.762 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.071 -2.128 -6.748 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.869 -1.874 -8.288 1.00 0.00 H new ATOM 127 N VAL A 9 -2.392 -3.998 -9.742 1.00 0.00 N ATOM 128 CA VAL A 9 -2.209 -4.759 -10.970 1.00 0.00 C ATOM 129 C VAL A 9 -3.217 -5.898 -11.055 1.00 0.00 C ATOM 130 O VAL A 9 -3.668 -6.260 -12.141 1.00 0.00 O ATOM 131 CB VAL A 9 -0.786 -5.322 -11.020 1.00 0.00 C ATOM 132 CG1 VAL A 9 -0.520 -5.925 -12.399 1.00 0.00 C ATOM 133 CG2 VAL A 9 0.211 -4.191 -10.756 1.00 0.00 C ATOM 0 H VAL A 9 -2.398 -4.558 -8.890 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.369 -4.093 -11.818 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.673 -6.097 -10.262 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.493 -6.325 -12.432 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.233 -6.727 -12.589 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.630 -5.153 -13.161 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.226 -4.586 -10.790 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.096 -3.419 -11.517 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.022 -3.761 -9.772 1.00 0.00 H new ATOM 143 N VAL A 10 -3.571 -6.459 -9.904 1.00 0.00 N ATOM 144 CA VAL A 10 -4.531 -7.554 -9.872 1.00 0.00 C ATOM 145 C VAL A 10 -5.923 -7.049 -10.231 1.00 0.00 C ATOM 146 O VAL A 10 -6.827 -7.837 -10.507 1.00 0.00 O ATOM 147 CB VAL A 10 -4.557 -8.190 -8.482 1.00 0.00 C ATOM 148 CG1 VAL A 10 -4.862 -9.684 -8.608 1.00 0.00 C ATOM 149 CG2 VAL A 10 -3.194 -8.002 -7.812 1.00 0.00 C ATOM 0 H VAL A 10 -3.212 -6.177 -8.992 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.226 -8.303 -10.603 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.329 -7.713 -7.878 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.880 -10.136 -7.617 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.832 -9.818 -9.086 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.091 -10.163 -9.211 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.210 -8.455 -6.821 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.423 -8.479 -8.416 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.977 -6.938 -7.721 1.00 0.00 H new ATOM 159 N CYS A 11 -6.084 -5.729 -10.238 1.00 0.00 N ATOM 160 CA CYS A 11 -7.366 -5.128 -10.577 1.00 0.00 C ATOM 161 C CYS A 11 -7.159 -4.031 -11.616 1.00 0.00 C ATOM 162 O CYS A 11 -7.994 -3.830 -12.497 1.00 0.00 O ATOM 163 CB CYS A 11 -8.028 -4.553 -9.322 1.00 0.00 C ATOM 164 SG CYS A 11 -7.695 -5.643 -7.915 1.00 0.00 S ATOM 0 H CYS A 11 -5.347 -5.060 -10.014 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.021 -5.893 -10.994 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.644 -3.553 -9.120 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.103 -4.457 -9.476 1.00 0.00 H new ATOM 169 N LYS A 12 -6.029 -3.335 -11.511 1.00 0.00 N ATOM 170 CA LYS A 12 -5.700 -2.269 -12.450 1.00 0.00 C ATOM 171 C LYS A 12 -6.855 -1.290 -12.541 1.00 0.00 C ATOM 172 O LYS A 12 -6.823 -0.336 -13.317 1.00 0.00 O ATOM 173 CB LYS A 12 -5.412 -2.844 -13.844 1.00 0.00 C ATOM 174 CG LYS A 12 -4.803 -4.245 -13.731 1.00 0.00 C ATOM 175 CD LYS A 12 -5.045 -5.007 -15.035 1.00 0.00 C ATOM 176 CE LYS A 12 -4.218 -4.379 -16.159 1.00 0.00 C ATOM 177 NZ LYS A 12 -4.919 -3.169 -16.672 1.00 0.00 N ATOM 0 H LYS A 12 -5.328 -3.491 -10.786 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.809 -1.756 -12.089 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.334 -2.888 -14.424 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.729 -2.186 -14.381 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.734 -4.174 -13.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.250 -4.782 -12.894 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.772 -6.055 -14.911 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.104 -4.981 -15.291 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.228 -4.110 -15.791 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.074 -5.098 -16.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.920 -3.183 -17.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.899 -3.162 -16.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.428 -2.315 -16.338 1.00 0.00 H new ATOM 191 N VAL A 13 -7.873 -1.542 -11.736 1.00 0.00 N ATOM 192 CA VAL A 13 -9.046 -0.686 -11.718 1.00 0.00 C ATOM 193 C VAL A 13 -9.046 0.170 -10.461 1.00 0.00 C ATOM 194 O VAL A 13 -9.934 0.998 -10.257 1.00 0.00 O ATOM 195 CB VAL A 13 -10.306 -1.548 -11.752 1.00 0.00 C ATOM 196 CG1 VAL A 13 -10.318 -2.384 -13.034 1.00 0.00 C ATOM 197 CG2 VAL A 13 -10.311 -2.478 -10.538 1.00 0.00 C ATOM 0 H VAL A 13 -7.911 -2.329 -11.089 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.027 -0.034 -12.591 1.00 0.00 H new ATOM 0 HB VAL A 13 -11.188 -0.909 -11.729 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.217 -2.999 -13.059 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.307 -1.722 -13.900 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -9.438 -3.027 -13.058 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.209 -3.096 -10.557 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.429 -3.118 -10.566 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.299 -1.884 -9.624 1.00 0.00 H new ATOM 207 N ALA A 14 -8.041 -0.041 -9.619 1.00 0.00 N ATOM 208 CA ALA A 14 -7.930 0.713 -8.377 1.00 0.00 C ATOM 209 C ALA A 14 -6.502 1.202 -8.171 1.00 0.00 C ATOM 210 O ALA A 14 -5.556 0.644 -8.727 1.00 0.00 O ATOM 211 CB ALA A 14 -8.342 -0.165 -7.195 1.00 0.00 C ATOM 0 H ALA A 14 -7.297 -0.722 -9.772 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.593 1.576 -8.440 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.256 0.406 -6.270 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.374 -0.491 -7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.690 -1.037 -7.145 1.00 0.00 H new ATOM 217 N PRO A 15 -6.336 2.228 -7.383 1.00 0.00 N ATOM 218 CA PRO A 15 -4.996 2.809 -7.089 1.00 0.00 C ATOM 219 C PRO A 15 -4.168 1.895 -6.191 1.00 0.00 C ATOM 220 O PRO A 15 -3.214 1.263 -6.643 1.00 0.00 O ATOM 221 CB PRO A 15 -5.321 4.124 -6.379 1.00 0.00 C ATOM 222 CG PRO A 15 -6.666 3.918 -5.769 1.00 0.00 C ATOM 223 CD PRO A 15 -7.412 2.948 -6.685 1.00 0.00 C ATOM 0 HA PRO A 15 -4.397 2.945 -7.989 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.575 4.355 -5.619 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.331 4.958 -7.081 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.577 3.511 -4.762 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.203 4.863 -5.684 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.045 2.267 -6.116 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.060 3.476 -7.385 1.00 0.00 H new ATOM 231 N ARG A 16 -4.549 1.829 -4.919 1.00 0.00 N ATOM 232 CA ARG A 16 -3.844 0.990 -3.959 1.00 0.00 C ATOM 233 C ARG A 16 -4.156 1.440 -2.537 1.00 0.00 C ATOM 234 O ARG A 16 -3.744 2.522 -2.118 1.00 0.00 O ATOM 235 CB ARG A 16 -2.335 1.067 -4.201 1.00 0.00 C ATOM 236 CG ARG A 16 -1.857 -0.228 -4.864 1.00 0.00 C ATOM 237 CD ARG A 16 -0.560 0.035 -5.631 1.00 0.00 C ATOM 238 NE ARG A 16 -0.061 -1.205 -6.217 1.00 0.00 N ATOM 239 CZ ARG A 16 1.120 -1.253 -6.824 1.00 0.00 C ATOM 240 NH1 ARG A 16 1.856 -0.179 -6.908 1.00 0.00 N ATOM 241 NH2 ARG A 16 1.544 -2.375 -7.339 1.00 0.00 N ATOM 0 H ARG A 16 -5.339 2.345 -4.531 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.176 -0.040 -4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.101 1.921 -4.836 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.812 1.219 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.695 -0.997 -4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.622 -0.605 -5.543 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.736 0.772 -6.415 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.189 0.456 -4.960 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.629 -2.050 -6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.525 0.699 -6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.762 -0.217 -7.374 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.969 -3.215 -7.275 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.451 -2.412 -7.805 1.00 0.00 H new ATOM 255 N ASP A 17 -4.885 0.604 -1.802 1.00 0.00 N ATOM 256 CA ASP A 17 -5.246 0.924 -0.424 1.00 0.00 C ATOM 257 C ASP A 17 -4.220 1.878 0.175 1.00 0.00 C ATOM 258 O ASP A 17 -3.017 1.708 -0.019 1.00 0.00 O ATOM 259 CB ASP A 17 -5.317 -0.356 0.411 1.00 0.00 C ATOM 260 CG ASP A 17 -5.932 -0.060 1.775 1.00 0.00 C ATOM 261 OD1 ASP A 17 -7.148 -0.067 1.870 1.00 0.00 O ATOM 262 OD2 ASP A 17 -5.177 0.168 2.707 1.00 0.00 O ATOM 0 H ASP A 17 -5.235 -0.294 -2.135 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.224 1.405 -0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.912 -1.106 -0.110 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.318 -0.773 0.537 1.00 0.00 H new ATOM 267 N TRP A 18 -4.698 2.889 0.891 1.00 0.00 N ATOM 268 CA TRP A 18 -3.801 3.864 1.494 1.00 0.00 C ATOM 269 C TRP A 18 -4.270 4.256 2.886 1.00 0.00 C ATOM 270 O TRP A 18 -5.444 4.114 3.227 1.00 0.00 O ATOM 271 CB TRP A 18 -3.726 5.114 0.619 1.00 0.00 C ATOM 272 CG TRP A 18 -5.010 5.874 0.736 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.318 6.725 1.743 1.00 0.00 C ATOM 274 CD2 TRP A 18 -6.159 5.867 -0.160 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.583 7.239 1.522 1.00 0.00 N ATOM 276 CE2 TRP A 18 -7.141 6.743 0.361 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.443 5.196 -1.363 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -8.361 6.943 -0.285 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -7.669 5.396 -2.017 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.626 6.267 -1.478 1.00 0.00 C ATOM 0 H TRP A 18 -5.689 3.053 1.066 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.815 3.406 1.574 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.889 5.740 0.929 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.548 4.835 -0.420 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.680 6.963 2.581 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.047 7.903 2.141 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.713 4.522 -1.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.095 7.615 0.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.876 4.876 -2.941 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.568 6.415 -1.985 1.00 0.00 H new ATOM 291 N ARG A 19 -3.335 4.754 3.681 1.00 0.00 N ATOM 292 CA ARG A 19 -3.637 5.174 5.039 1.00 0.00 C ATOM 293 C ARG A 19 -2.865 6.448 5.373 1.00 0.00 C ATOM 294 O ARG A 19 -1.880 6.773 4.712 1.00 0.00 O ATOM 295 CB ARG A 19 -3.258 4.060 6.010 1.00 0.00 C ATOM 296 CG ARG A 19 -3.559 4.497 7.443 1.00 0.00 C ATOM 297 CD ARG A 19 -4.155 3.322 8.217 1.00 0.00 C ATOM 298 NE ARG A 19 -3.558 2.071 7.762 1.00 0.00 N ATOM 299 CZ ARG A 19 -2.868 1.286 8.589 1.00 0.00 C ATOM 300 NH1 ARG A 19 -2.718 1.613 9.845 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.338 0.182 8.141 1.00 0.00 N ATOM 0 H ARG A 19 -2.360 4.877 3.408 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.704 5.379 5.127 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.814 3.153 5.772 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.200 3.821 5.908 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.646 4.842 7.929 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.255 5.336 7.441 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.978 3.452 9.285 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.235 3.292 8.074 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.671 1.791 6.788 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.131 2.475 10.200 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.188 1.006 10.470 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.452 -0.078 7.161 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.809 -0.422 8.770 1.00 0.00 H new ATOM 315 N VAL A 20 -3.312 7.171 6.396 1.00 0.00 N ATOM 316 CA VAL A 20 -2.641 8.404 6.787 1.00 0.00 C ATOM 317 C VAL A 20 -1.905 8.214 8.102 1.00 0.00 C ATOM 318 O VAL A 20 -2.478 7.752 9.088 1.00 0.00 O ATOM 319 CB VAL A 20 -3.657 9.536 6.933 1.00 0.00 C ATOM 320 CG1 VAL A 20 -4.718 9.144 7.962 1.00 0.00 C ATOM 321 CG2 VAL A 20 -2.941 10.806 7.400 1.00 0.00 C ATOM 0 H VAL A 20 -4.125 6.928 6.962 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.922 8.663 6.010 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.135 9.719 5.971 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.442 9.953 8.065 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.229 8.240 7.631 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.241 8.960 8.925 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.665 11.614 7.504 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.462 10.621 8.362 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.185 11.088 6.667 1.00 0.00 H new ATOM 331 N LYS A 21 -0.628 8.570 8.105 1.00 0.00 N ATOM 332 CA LYS A 21 0.185 8.428 9.300 1.00 0.00 C ATOM 333 C LYS A 21 1.001 9.692 9.548 1.00 0.00 C ATOM 334 O LYS A 21 2.025 9.917 8.904 1.00 0.00 O ATOM 335 CB LYS A 21 1.126 7.234 9.139 1.00 0.00 C ATOM 336 CG LYS A 21 1.668 6.813 10.507 1.00 0.00 C ATOM 337 CD LYS A 21 2.086 5.341 10.457 1.00 0.00 C ATOM 338 CE LYS A 21 0.865 4.452 10.710 1.00 0.00 C ATOM 339 NZ LYS A 21 1.269 3.017 10.642 1.00 0.00 N ATOM 0 H LYS A 21 -0.137 8.956 7.299 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.474 8.266 10.153 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.596 6.402 8.676 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.950 7.496 8.476 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.520 7.435 10.780 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.907 6.961 11.273 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.522 5.109 9.485 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.853 5.145 11.206 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.437 4.674 11.688 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.092 4.658 9.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.602 2.497 10.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.227 2.944 10.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.261 2.608 11.598 1.00 0.00 H new ATOM 353 N ASN A 22 0.541 10.514 10.485 1.00 0.00 N ATOM 354 CA ASN A 22 1.239 11.752 10.807 1.00 0.00 C ATOM 355 C ASN A 22 1.283 12.671 9.591 1.00 0.00 C ATOM 356 O ASN A 22 0.267 12.893 8.932 1.00 0.00 O ATOM 357 CB ASN A 22 2.663 11.442 11.270 1.00 0.00 C ATOM 358 CG ASN A 22 2.627 10.587 12.533 1.00 0.00 C ATOM 359 OD1 ASN A 22 1.594 10.500 13.196 1.00 0.00 O ATOM 360 ND2 ASN A 22 3.701 9.944 12.906 1.00 0.00 N ATOM 0 H ASN A 22 -0.305 10.347 11.030 1.00 0.00 H new ATOM 0 HA ASN A 22 0.700 12.256 11.609 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.204 10.919 10.482 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.201 12.370 11.464 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.684 9.369 13.748 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.556 10.017 12.355 1.00 0.00 H new ATOM 367 N ARG A 23 2.465 13.201 9.300 1.00 0.00 N ATOM 368 CA ARG A 23 2.632 14.096 8.161 1.00 0.00 C ATOM 369 C ARG A 23 2.863 13.299 6.881 1.00 0.00 C ATOM 370 O ARG A 23 3.019 13.869 5.802 1.00 0.00 O ATOM 371 CB ARG A 23 3.820 15.033 8.403 1.00 0.00 C ATOM 372 CG ARG A 23 4.377 14.801 9.811 1.00 0.00 C ATOM 373 CD ARG A 23 5.535 15.767 10.068 1.00 0.00 C ATOM 374 NE ARG A 23 6.636 15.075 10.726 1.00 0.00 N ATOM 375 CZ ARG A 23 7.530 15.742 11.450 1.00 0.00 C ATOM 376 NH1 ARG A 23 7.416 17.034 11.599 1.00 0.00 N ATOM 377 NH2 ARG A 23 8.517 15.104 12.017 1.00 0.00 N ATOM 0 H ARG A 23 3.317 13.028 9.833 1.00 0.00 H new ATOM 0 HA ARG A 23 1.721 14.684 8.049 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.596 14.853 7.659 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.507 16.071 8.291 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.593 14.951 10.553 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.719 13.771 9.913 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.877 16.194 9.125 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.195 16.596 10.689 1.00 0.00 H new ATOM 0 HE ARG A 23 6.722 14.063 10.630 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.641 17.532 11.160 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.102 17.546 12.154 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.603 14.094 11.905 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.203 15.615 12.572 1.00 0.00 H new ATOM 391 N HIS A 24 2.893 11.977 7.010 1.00 0.00 N ATOM 392 CA HIS A 24 3.117 11.110 5.860 1.00 0.00 C ATOM 393 C HIS A 24 1.877 10.289 5.532 1.00 0.00 C ATOM 394 O HIS A 24 1.039 10.028 6.396 1.00 0.00 O ATOM 395 CB HIS A 24 4.273 10.151 6.152 1.00 0.00 C ATOM 396 CG HIS A 24 5.331 10.868 6.945 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.855 12.132 6.843 1.00 0.00 N flip ATOM 398 CD2 HIS A 24 5.982 10.273 8.014 1.00 0.00 C flip ATOM 399 CE1 HIS A 24 6.817 12.321 7.832 1.00 0.00 C flip ATOM 400 NE2 HIS A 24 6.854 11.171 8.510 1.00 0.00 N flip ATOM 0 H HIS A 24 2.766 11.485 7.894 1.00 0.00 H new ATOM 0 HA HIS A 24 3.354 11.747 5.008 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.911 9.286 6.708 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.694 9.777 5.219 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.819 9.271 8.382 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.407 13.208 8.012 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.467 10.995 9.306 1.00 0.00 H new ATOM 409 N LEU A 25 1.794 9.858 4.280 1.00 0.00 N ATOM 410 CA LEU A 25 0.685 9.029 3.830 1.00 0.00 C ATOM 411 C LEU A 25 1.217 7.646 3.506 1.00 0.00 C ATOM 412 O LEU A 25 2.315 7.516 2.970 1.00 0.00 O ATOM 413 CB LEU A 25 0.044 9.623 2.578 1.00 0.00 C ATOM 414 CG LEU A 25 -1.117 10.536 2.977 1.00 0.00 C ATOM 415 CD1 LEU A 25 -1.297 11.626 1.921 1.00 0.00 C ATOM 416 CD2 LEU A 25 -2.402 9.710 3.078 1.00 0.00 C ATOM 0 H LEU A 25 2.483 10.069 3.558 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.067 8.978 4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.785 10.187 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.315 8.825 1.928 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.901 10.996 3.941 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.124 12.276 2.206 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.383 12.214 1.846 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.513 11.166 0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.230 10.359 3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.616 9.250 2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.276 8.932 3.831 1.00 0.00 H new ATOM 428 N ARG A 26 0.458 6.615 3.835 1.00 0.00 N ATOM 429 CA ARG A 26 0.917 5.264 3.567 1.00 0.00 C ATOM 430 C ARG A 26 0.110 4.613 2.453 1.00 0.00 C ATOM 431 O ARG A 26 -1.115 4.518 2.527 1.00 0.00 O ATOM 432 CB ARG A 26 0.815 4.413 4.831 1.00 0.00 C ATOM 433 CG ARG A 26 1.391 3.023 4.556 1.00 0.00 C ATOM 434 CD ARG A 26 0.973 2.069 5.673 1.00 0.00 C ATOM 435 NE ARG A 26 2.056 1.134 5.969 1.00 0.00 N ATOM 436 CZ ARG A 26 2.503 0.954 7.211 1.00 0.00 C ATOM 437 NH1 ARG A 26 1.974 1.610 8.209 1.00 0.00 N ATOM 438 NH2 ARG A 26 3.474 0.112 7.432 1.00 0.00 N ATOM 0 H ARG A 26 -0.458 6.683 4.278 1.00 0.00 H new ATOM 0 HA ARG A 26 1.957 5.326 3.248 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.358 4.889 5.648 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.226 4.332 5.145 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.034 2.653 3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.478 3.074 4.494 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.717 2.636 6.568 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.079 1.520 5.377 1.00 0.00 H new ATOM 0 HE ARG A 26 2.480 0.606 5.206 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.212 2.267 8.041 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.323 1.465 9.156 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.887 -0.405 6.656 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.820 -0.030 8.381 1.00 0.00 H new ATOM 452 N ILE A 27 0.652 4.143 1.427 1.00 0.00 N ATOM 453 CA ILE A 27 0.011 3.475 0.305 1.00 0.00 C ATOM 454 C ILE A 27 0.373 1.994 0.331 1.00 0.00 C ATOM 455 O ILE A 27 1.426 1.615 0.838 1.00 0.00 O ATOM 456 CB ILE A 27 0.465 4.097 -1.021 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.452 5.270 -1.378 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.394 3.047 -2.132 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.122 6.465 -0.481 1.00 0.00 C ATOM 0 H ILE A 27 1.662 4.202 1.298 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.069 3.593 0.390 1.00 0.00 H new ATOM 0 HB ILE A 27 1.491 4.452 -0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.323 5.541 -2.426 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.495 4.982 -1.250 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.717 3.491 -3.074 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.046 2.210 -1.883 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.632 2.691 -2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.774 7.301 -0.734 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.274 6.189 0.563 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.917 6.757 -0.632 1.00 0.00 H new ATOM 471 N TYR A 28 -0.337 1.168 -0.206 1.00 0.00 N ATOM 472 CA TYR A 28 -0.092 -0.271 -0.226 1.00 0.00 C ATOM 473 C TYR A 28 0.180 -0.754 -1.647 1.00 0.00 C ATOM 474 O TYR A 28 -0.151 -0.075 -2.618 1.00 0.00 O ATOM 475 CB TYR A 28 -1.297 -1.007 0.350 1.00 0.00 C ATOM 476 CG TYR A 28 -1.250 -0.932 1.857 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.212 -1.558 2.555 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.242 -0.234 2.556 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.163 -1.485 3.952 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.195 -0.162 3.954 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.156 -0.788 4.652 1.00 0.00 C ATOM 482 OH TYR A 28 -1.107 -0.716 6.030 1.00 0.00 O ATOM 0 H TYR A 28 -1.190 1.428 -0.702 1.00 0.00 H new ATOM 0 HA TYR A 28 0.787 -0.481 0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.221 -0.562 -0.020 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.292 -2.048 0.025 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.552 -2.098 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.044 0.249 2.017 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.640 -1.966 4.490 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.960 0.376 4.493 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.174 -0.765 6.327 1.00 0.00 H new ATOM 492 N ASN A 29 0.798 -1.927 -1.763 1.00 0.00 N ATOM 493 CA ASN A 29 1.120 -2.478 -3.075 1.00 0.00 C ATOM 494 C ASN A 29 -0.122 -3.063 -3.744 1.00 0.00 C ATOM 495 O ASN A 29 -0.105 -3.370 -4.936 1.00 0.00 O ATOM 496 CB ASN A 29 2.185 -3.570 -2.941 1.00 0.00 C ATOM 497 CG ASN A 29 3.576 -2.945 -2.920 1.00 0.00 C ATOM 498 OD1 ASN A 29 4.335 -3.103 -1.871 1.00 0.00 O flip ATOM 499 ND2 ASN A 29 3.980 -2.299 -3.885 1.00 0.00 N flip ATOM 0 H ASN A 29 1.083 -2.508 -0.974 1.00 0.00 H new ATOM 0 HA ASN A 29 1.502 -1.667 -3.695 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.020 -4.140 -2.027 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.105 -4.271 -3.772 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.383 -2.178 -4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.912 -1.884 -3.867 1.00 0.00 H new ATOM 506 N MET A 30 -1.195 -3.219 -2.975 1.00 0.00 N ATOM 507 CA MET A 30 -2.428 -3.778 -3.521 1.00 0.00 C ATOM 508 C MET A 30 -3.650 -3.259 -2.765 1.00 0.00 C ATOM 509 O MET A 30 -3.558 -2.891 -1.596 1.00 0.00 O ATOM 510 CB MET A 30 -2.385 -5.304 -3.433 1.00 0.00 C ATOM 511 CG MET A 30 -0.928 -5.775 -3.452 1.00 0.00 C ATOM 512 SD MET A 30 -0.874 -7.577 -3.301 1.00 0.00 S ATOM 513 CE MET A 30 -0.697 -7.647 -1.502 1.00 0.00 C ATOM 0 H MET A 30 -1.237 -2.971 -1.987 1.00 0.00 H new ATOM 0 HA MET A 30 -2.510 -3.468 -4.563 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.875 -5.640 -2.519 1.00 0.00 H new ATOM 0 HB3 MET A 30 -2.931 -5.743 -4.268 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.446 -5.462 -4.378 1.00 0.00 H new ATOM 0 HG3 MET A 30 -0.375 -5.314 -2.633 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.572 -8.683 -1.189 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.176 -7.068 -1.199 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.588 -7.231 -1.032 1.00 0.00 H new ATOM 523 N CYS A 31 -4.796 -3.240 -3.440 1.00 0.00 N ATOM 524 CA CYS A 31 -6.032 -2.778 -2.819 1.00 0.00 C ATOM 525 C CYS A 31 -6.446 -3.728 -1.700 1.00 0.00 C ATOM 526 O CYS A 31 -5.810 -4.760 -1.487 1.00 0.00 O ATOM 527 CB CYS A 31 -7.152 -2.704 -3.861 1.00 0.00 C ATOM 528 SG CYS A 31 -6.518 -1.957 -5.384 1.00 0.00 S ATOM 0 H CYS A 31 -4.894 -3.537 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.859 -1.785 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.537 -3.703 -4.067 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.984 -2.115 -3.474 1.00 0.00 H new ATOM 533 N LYS A 32 -7.516 -3.381 -0.992 1.00 0.00 N ATOM 534 CA LYS A 32 -8.001 -4.223 0.095 1.00 0.00 C ATOM 535 C LYS A 32 -8.479 -5.563 -0.452 1.00 0.00 C ATOM 536 O LYS A 32 -8.238 -6.613 0.144 1.00 0.00 O ATOM 537 CB LYS A 32 -9.153 -3.529 0.825 1.00 0.00 C ATOM 538 CG LYS A 32 -8.908 -3.587 2.334 1.00 0.00 C ATOM 539 CD LYS A 32 -10.158 -3.118 3.081 1.00 0.00 C ATOM 540 CE LYS A 32 -10.071 -3.558 4.544 1.00 0.00 C ATOM 541 NZ LYS A 32 -9.962 -5.043 4.606 1.00 0.00 N ATOM 0 H LYS A 32 -8.059 -2.532 -1.149 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.183 -4.392 0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.233 -2.492 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.098 -4.014 0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.656 -4.605 2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.058 -2.958 2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.246 -2.033 3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.051 -3.536 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.207 -3.098 5.023 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.953 -3.224 5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.396 -5.386 5.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.454 -5.462 3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.959 -5.319 4.584 1.00 0.00 H new ATOM 555 N THR A 33 -9.152 -5.515 -1.595 1.00 0.00 N ATOM 556 CA THR A 33 -9.659 -6.725 -2.229 1.00 0.00 C ATOM 557 C THR A 33 -8.504 -7.611 -2.680 1.00 0.00 C ATOM 558 O THR A 33 -8.287 -8.693 -2.137 1.00 0.00 O ATOM 559 CB THR A 33 -10.526 -6.359 -3.436 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.104 -5.078 -3.231 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.633 -7.399 -3.604 1.00 0.00 C ATOM 0 H THR A 33 -9.359 -4.654 -2.101 1.00 0.00 H new ATOM 0 HA THR A 33 -10.262 -7.271 -1.503 1.00 0.00 H new ATOM 0 HB THR A 33 -9.909 -6.340 -4.335 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.658 -4.842 -4.004 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.250 -7.138 -4.464 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.188 -8.382 -3.762 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.251 -7.420 -2.707 1.00 0.00 H new ATOM 569 N CYS A 34 -7.760 -7.136 -3.675 1.00 0.00 N ATOM 570 CA CYS A 34 -6.622 -7.885 -4.190 1.00 0.00 C ATOM 571 C CYS A 34 -5.670 -8.245 -3.057 1.00 0.00 C ATOM 572 O CYS A 34 -4.969 -9.254 -3.118 1.00 0.00 O ATOM 573 CB CYS A 34 -5.882 -7.059 -5.242 1.00 0.00 C ATOM 574 SG CYS A 34 -5.649 -5.374 -4.630 1.00 0.00 S ATOM 0 H CYS A 34 -7.924 -6.242 -4.137 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.990 -8.803 -4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.916 -7.514 -5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.449 -7.044 -6.173 1.00 0.00 H new ATOM 579 N PHE A 35 -5.656 -7.415 -2.019 1.00 0.00 N ATOM 580 CA PHE A 35 -4.792 -7.662 -0.873 1.00 0.00 C ATOM 581 C PHE A 35 -5.161 -8.996 -0.246 1.00 0.00 C ATOM 582 O PHE A 35 -4.312 -9.864 -0.050 1.00 0.00 O ATOM 583 CB PHE A 35 -4.947 -6.539 0.154 1.00 0.00 C ATOM 584 CG PHE A 35 -4.509 -7.028 1.515 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.397 -7.870 1.634 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.216 -6.636 2.659 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.992 -8.322 2.897 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.810 -7.087 3.920 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.699 -7.930 4.040 1.00 0.00 C ATOM 0 H PHE A 35 -6.228 -6.573 -1.949 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.753 -7.691 -1.202 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.350 -5.677 -0.143 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.985 -6.209 0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.851 -8.171 0.752 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.074 -5.986 2.568 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.135 -8.973 2.989 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.355 -6.784 4.802 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.387 -8.278 5.014 1.00 0.00 H new ATOM 599 N ASN A 36 -6.446 -9.161 0.032 1.00 0.00 N ATOM 600 CA ASN A 36 -6.940 -10.402 0.598 1.00 0.00 C ATOM 601 C ASN A 36 -6.770 -11.505 -0.428 1.00 0.00 C ATOM 602 O ASN A 36 -6.383 -12.630 -0.108 1.00 0.00 O ATOM 603 CB ASN A 36 -8.419 -10.257 0.952 1.00 0.00 C ATOM 604 CG ASN A 36 -8.582 -9.305 2.131 1.00 0.00 C ATOM 605 OD1 ASN A 36 -8.954 -9.729 3.226 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.324 -8.036 1.971 1.00 0.00 N ATOM 0 H ASN A 36 -7.162 -8.452 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.382 -10.643 1.503 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.972 -9.881 0.091 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.839 -11.232 1.200 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.430 -7.391 2.754 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.016 -7.689 1.063 1.00 0.00 H new ATOM 613 N ASN A 37 -7.055 -11.151 -1.674 1.00 0.00 N ATOM 614 CA ASN A 37 -6.930 -12.081 -2.784 1.00 0.00 C ATOM 615 C ASN A 37 -5.471 -12.454 -2.983 1.00 0.00 C ATOM 616 O ASN A 37 -5.147 -13.598 -3.299 1.00 0.00 O ATOM 617 CB ASN A 37 -7.477 -11.442 -4.060 1.00 0.00 C ATOM 618 CG ASN A 37 -8.277 -12.464 -4.860 1.00 0.00 C ATOM 619 OD1 ASN A 37 -7.794 -12.982 -5.866 1.00 0.00 O ATOM 620 ND2 ASN A 37 -9.480 -12.784 -4.472 1.00 0.00 N ATOM 0 H ASN A 37 -7.376 -10.220 -1.940 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.502 -12.981 -2.560 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.110 -10.591 -3.807 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.655 -11.059 -4.665 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.023 -13.465 -5.003 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.878 -12.353 -3.638 1.00 0.00 H new ATOM 627 N SER A 38 -4.594 -11.481 -2.776 1.00 0.00 N ATOM 628 CA SER A 38 -3.168 -11.723 -2.917 1.00 0.00 C ATOM 629 C SER A 38 -2.784 -12.872 -2.014 1.00 0.00 C ATOM 630 O SER A 38 -1.876 -13.646 -2.313 1.00 0.00 O ATOM 631 CB SER A 38 -2.369 -10.479 -2.540 1.00 0.00 C ATOM 632 OG SER A 38 -2.429 -10.289 -1.134 1.00 0.00 O ATOM 0 H SER A 38 -4.843 -10.527 -2.513 1.00 0.00 H new ATOM 0 HA SER A 38 -2.944 -11.967 -3.955 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.333 -10.588 -2.860 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.771 -9.606 -3.054 1.00 0.00 H new ATOM 0 HG SER A 38 -3.365 -10.209 -0.854 1.00 0.00 H new ATOM 638 N ILE A 39 -3.517 -12.999 -0.917 1.00 0.00 N ATOM 639 CA ILE A 39 -3.272 -14.087 0.005 1.00 0.00 C ATOM 640 C ILE A 39 -3.613 -15.372 -0.711 1.00 0.00 C ATOM 641 O ILE A 39 -3.013 -16.421 -0.485 1.00 0.00 O ATOM 642 CB ILE A 39 -4.137 -13.934 1.256 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.122 -12.471 1.706 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.583 -14.821 2.372 1.00 0.00 C ATOM 645 CD1 ILE A 39 -2.689 -12.055 2.047 1.00 0.00 C ATOM 0 H ILE A 39 -4.274 -12.370 -0.650 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.229 -14.088 0.323 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.160 -14.235 1.032 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.519 -11.833 0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.766 -12.341 2.575 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.200 -14.712 3.264 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.594 -15.862 2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.560 -14.522 2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.679 -11.013 2.367 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.309 -12.685 2.851 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -2.057 -12.170 1.166 1.00 0.00 H new ATOM 657 N LYS A 40 -4.578 -15.252 -1.609 1.00 0.00 N ATOM 658 CA LYS A 40 -5.008 -16.376 -2.417 1.00 0.00 C ATOM 659 C LYS A 40 -4.016 -16.586 -3.548 1.00 0.00 C ATOM 660 O LYS A 40 -3.271 -17.565 -3.581 1.00 0.00 O ATOM 661 CB LYS A 40 -6.394 -16.095 -2.998 1.00 0.00 C ATOM 662 CG LYS A 40 -7.408 -17.081 -2.416 1.00 0.00 C ATOM 663 CD LYS A 40 -8.700 -17.030 -3.235 1.00 0.00 C ATOM 664 CE LYS A 40 -8.485 -17.734 -4.578 1.00 0.00 C ATOM 665 NZ LYS A 40 -8.672 -16.756 -5.686 1.00 0.00 N ATOM 0 H LYS A 40 -5.078 -14.383 -1.795 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.055 -17.272 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.694 -15.072 -2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.368 -16.184 -4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.997 -18.091 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.615 -16.834 -1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.510 -17.511 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.998 -15.994 -3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.483 -18.161 -4.621 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.188 -18.560 -4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.526 -17.233 -6.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.636 -16.369 -5.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.984 -15.982 -5.586 1.00 0.00 H new ATOM 679 N SER A 41 -4.028 -15.634 -4.472 1.00 0.00 N ATOM 680 CA SER A 41 -3.145 -15.665 -5.624 1.00 0.00 C ATOM 681 C SER A 41 -1.695 -15.464 -5.207 1.00 0.00 C ATOM 682 O SER A 41 -0.816 -16.248 -5.570 1.00 0.00 O ATOM 683 CB SER A 41 -3.546 -14.571 -6.612 1.00 0.00 C ATOM 684 OG SER A 41 -4.740 -14.956 -7.280 1.00 0.00 O ATOM 0 H SER A 41 -4.647 -14.824 -4.442 1.00 0.00 H new ATOM 0 HA SER A 41 -3.237 -16.643 -6.097 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.698 -13.628 -6.086 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.747 -14.408 -7.336 1.00 0.00 H new ATOM 0 HG SER A 41 -5.001 -14.255 -7.913 1.00 0.00 H new ATOM 690 N GLY A 42 -1.452 -14.397 -4.452 1.00 0.00 N ATOM 691 CA GLY A 42 -0.102 -14.085 -3.998 1.00 0.00 C ATOM 692 C GLY A 42 0.409 -15.156 -3.048 1.00 0.00 C ATOM 693 O GLY A 42 1.525 -15.653 -3.198 1.00 0.00 O ATOM 0 H GLY A 42 -2.167 -13.738 -4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.566 -14.005 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.096 -13.116 -3.498 1.00 0.00 H new ATOM 697 N ASP A 43 -0.420 -15.506 -2.075 1.00 0.00 N ATOM 698 CA ASP A 43 -0.054 -16.525 -1.098 1.00 0.00 C ATOM 699 C ASP A 43 1.249 -16.161 -0.396 1.00 0.00 C ATOM 700 O ASP A 43 1.268 -15.905 0.808 1.00 0.00 O ATOM 701 CB ASP A 43 0.102 -17.871 -1.800 1.00 0.00 C ATOM 702 CG ASP A 43 0.454 -18.954 -0.785 1.00 0.00 C ATOM 703 OD1 ASP A 43 -0.218 -19.025 0.231 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.389 -19.695 -1.038 1.00 0.00 O ATOM 0 H ASP A 43 -1.347 -15.102 -1.940 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.844 -16.587 -0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.823 -18.131 -2.315 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.882 -17.806 -2.559 1.00 0.00 H new ATOM 709 N ASP A 44 2.333 -16.138 -1.159 1.00 0.00 N ATOM 710 CA ASP A 44 3.640 -15.805 -0.608 1.00 0.00 C ATOM 711 C ASP A 44 3.514 -14.689 0.424 1.00 0.00 C ATOM 712 O ASP A 44 3.643 -14.924 1.625 1.00 0.00 O ATOM 713 CB ASP A 44 4.583 -15.365 -1.730 1.00 0.00 C ATOM 714 CG ASP A 44 4.787 -16.510 -2.718 1.00 0.00 C ATOM 715 OD1 ASP A 44 4.468 -17.634 -2.365 1.00 0.00 O ATOM 716 OD2 ASP A 44 5.259 -16.247 -3.811 1.00 0.00 O ATOM 0 H ASP A 44 2.334 -16.345 -2.158 1.00 0.00 H new ATOM 0 HA ASP A 44 4.047 -16.691 -0.121 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.169 -14.498 -2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.542 -15.059 -1.312 1.00 0.00 H new ATOM 721 N THR A 45 3.259 -13.475 -0.053 1.00 0.00 N ATOM 722 CA THR A 45 3.115 -12.333 0.832 1.00 0.00 C ATOM 723 C THR A 45 2.741 -11.098 0.027 1.00 0.00 C ATOM 724 O THR A 45 1.901 -10.301 0.449 1.00 0.00 O ATOM 725 CB THR A 45 4.426 -12.080 1.580 1.00 0.00 C ATOM 726 OG1 THR A 45 4.187 -11.190 2.662 1.00 0.00 O ATOM 727 CG2 THR A 45 5.451 -11.464 0.626 1.00 0.00 C ATOM 0 H THR A 45 3.149 -13.261 -1.044 1.00 0.00 H new ATOM 0 HA THR A 45 2.326 -12.545 1.554 1.00 0.00 H new ATOM 0 HB THR A 45 4.814 -13.024 1.964 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.257 -11.278 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 45 6.384 -11.285 1.161 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.634 -12.148 -0.203 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.067 -10.520 0.240 1.00 0.00 H new ATOM 735 N TYR A 46 3.373 -10.942 -1.132 1.00 0.00 N ATOM 736 CA TYR A 46 3.105 -9.793 -1.984 1.00 0.00 C ATOM 737 C TYR A 46 2.993 -8.537 -1.131 1.00 0.00 C ATOM 738 O TYR A 46 2.537 -7.492 -1.593 1.00 0.00 O ATOM 739 CB TYR A 46 1.812 -10.009 -2.772 1.00 0.00 C ATOM 740 CG TYR A 46 2.102 -10.871 -3.976 1.00 0.00 C ATOM 741 CD1 TYR A 46 2.748 -12.102 -3.815 1.00 0.00 C ATOM 742 CD2 TYR A 46 1.730 -10.438 -5.254 1.00 0.00 C ATOM 743 CE1 TYR A 46 3.021 -12.902 -4.931 1.00 0.00 C ATOM 744 CE2 TYR A 46 2.003 -11.237 -6.371 1.00 0.00 C ATOM 745 CZ TYR A 46 2.649 -12.470 -6.210 1.00 0.00 C ATOM 746 OH TYR A 46 2.920 -13.259 -7.310 1.00 0.00 O ATOM 0 H TYR A 46 4.068 -11.592 -1.499 1.00 0.00 H new ATOM 0 HA TYR A 46 3.927 -9.675 -2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.063 -10.486 -2.140 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.400 -9.050 -3.087 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.036 -12.435 -2.829 1.00 0.00 H new ATOM 0 HD2 TYR A 46 1.232 -9.488 -5.379 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.519 -13.852 -4.805 1.00 0.00 H new ATOM 0 HE2 TYR A 46 1.716 -10.903 -7.357 1.00 0.00 H new ATOM 0 HH TYR A 46 2.596 -12.813 -8.120 1.00 0.00 H new ATOM 756 N HIS A 47 3.414 -8.658 0.123 1.00 0.00 N ATOM 757 CA HIS A 47 3.364 -7.532 1.049 1.00 0.00 C ATOM 758 C HIS A 47 4.246 -6.392 0.553 1.00 0.00 C ATOM 759 O HIS A 47 5.028 -6.562 -0.382 1.00 0.00 O ATOM 760 CB HIS A 47 3.830 -7.973 2.440 1.00 0.00 C ATOM 761 CG HIS A 47 2.752 -8.783 3.112 1.00 0.00 C ATOM 762 ND1 HIS A 47 3.041 -9.732 4.082 1.00 0.00 N ATOM 763 CD2 HIS A 47 1.384 -8.797 2.973 1.00 0.00 C ATOM 764 CE1 HIS A 47 1.875 -10.270 4.483 1.00 0.00 C ATOM 765 NE2 HIS A 47 0.835 -9.737 3.839 1.00 0.00 N ATOM 0 H HIS A 47 3.791 -9.518 0.520 1.00 0.00 H new ATOM 0 HA HIS A 47 2.334 -7.182 1.108 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.742 -8.564 2.357 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.071 -7.099 3.046 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.969 -9.977 4.428 1.00 0.00 H new ATOM 0 HD2 HIS A 47 0.821 -8.173 2.295 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.791 -11.040 5.235 1.00 0.00 H new ATOM 774 N GLY A 48 4.116 -5.230 1.186 1.00 0.00 N ATOM 775 CA GLY A 48 4.908 -4.068 0.798 1.00 0.00 C ATOM 776 C GLY A 48 4.045 -2.813 0.742 1.00 0.00 C ATOM 777 O GLY A 48 2.921 -2.847 0.240 1.00 0.00 O ATOM 0 H GLY A 48 3.476 -5.068 1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.721 -3.923 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.365 -4.243 -0.176 1.00 0.00 H new ATOM 781 N HIS A 49 4.572 -1.702 1.253 1.00 0.00 N ATOM 782 CA HIS A 49 3.821 -0.452 1.236 1.00 0.00 C ATOM 783 C HIS A 49 4.733 0.736 0.942 1.00 0.00 C ATOM 784 O HIS A 49 5.951 0.658 1.091 1.00 0.00 O ATOM 785 CB HIS A 49 3.084 -0.238 2.565 1.00 0.00 C ATOM 786 CG HIS A 49 4.050 -0.297 3.718 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.564 -1.491 4.195 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.582 0.685 4.514 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.366 -1.199 5.236 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.411 0.114 5.472 1.00 0.00 N ATOM 0 H HIS A 49 5.498 -1.642 1.676 1.00 0.00 H new ATOM 0 HA HIS A 49 3.083 -0.523 0.437 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.578 0.727 2.556 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.315 -1.000 2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.386 1.742 4.412 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.907 -1.937 5.810 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.940 0.595 6.199 1.00 0.00 H new ATOM 799 N VAL A 50 4.286 1.847 0.504 1.00 0.00 N ATOM 800 CA VAL A 50 5.030 3.059 0.187 1.00 0.00 C ATOM 801 C VAL A 50 4.592 4.207 1.098 1.00 0.00 C ATOM 802 O VAL A 50 3.425 4.295 1.481 1.00 0.00 O ATOM 803 CB VAL A 50 4.792 3.431 -1.282 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.729 4.952 -1.441 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.935 2.879 -2.138 1.00 0.00 C ATOM 0 H VAL A 50 3.288 1.971 0.331 1.00 0.00 H new ATOM 0 HA VAL A 50 6.093 2.879 0.348 1.00 0.00 H new ATOM 0 HB VAL A 50 3.844 3.001 -1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.560 5.202 -2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.912 5.347 -0.837 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.670 5.392 -1.111 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.767 3.142 -3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.880 3.307 -1.803 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.973 1.794 -2.039 1.00 0.00 H new ATOM 815 N ASP A 51 5.367 5.078 1.430 1.00 0.00 N ATOM 816 CA ASP A 51 5.057 6.219 2.284 1.00 0.00 C ATOM 817 C ASP A 51 5.468 7.521 1.612 1.00 0.00 C ATOM 818 O ASP A 51 6.502 7.589 0.946 1.00 0.00 O ATOM 819 CB ASP A 51 5.778 6.094 3.629 1.00 0.00 C ATOM 820 CG ASP A 51 5.722 4.651 4.119 1.00 0.00 C ATOM 821 OD1 ASP A 51 6.556 3.869 3.693 1.00 0.00 O ATOM 822 OD2 ASP A 51 4.846 4.349 4.912 1.00 0.00 O ATOM 0 H ASP A 51 6.339 5.077 1.122 1.00 0.00 H new ATOM 0 HA ASP A 51 3.980 6.228 2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.816 6.412 3.526 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.314 6.754 4.362 1.00 0.00 H new ATOM 827 N TRP A 52 4.655 8.554 1.796 1.00 0.00 N ATOM 828 CA TRP A 52 4.945 9.855 1.211 1.00 0.00 C ATOM 829 C TRP A 52 5.281 10.857 2.310 1.00 0.00 C ATOM 830 O TRP A 52 4.606 10.912 3.336 1.00 0.00 O ATOM 831 CB TRP A 52 3.738 10.351 0.412 1.00 0.00 C ATOM 832 CG TRP A 52 3.572 9.505 -0.810 1.00 0.00 C ATOM 833 CD1 TRP A 52 3.412 8.161 -0.808 1.00 0.00 C ATOM 834 CD2 TRP A 52 3.545 9.917 -2.207 1.00 0.00 C ATOM 835 NE1 TRP A 52 3.290 7.724 -2.114 1.00 0.00 N ATOM 836 CE2 TRP A 52 3.366 8.768 -3.012 1.00 0.00 C ATOM 837 CE3 TRP A 52 3.660 11.165 -2.849 1.00 0.00 C ATOM 838 CZ2 TRP A 52 3.300 8.852 -4.403 1.00 0.00 C ATOM 839 CZ3 TRP A 52 3.594 11.253 -4.249 1.00 0.00 C ATOM 840 CH2 TRP A 52 3.416 10.098 -5.025 1.00 0.00 C ATOM 0 H TRP A 52 3.795 8.516 2.343 1.00 0.00 H new ATOM 0 HA TRP A 52 5.800 9.757 0.542 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.838 10.305 1.025 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.878 11.394 0.130 1.00 0.00 H new ATOM 0 HD1 TRP A 52 3.384 7.533 0.070 1.00 0.00 H new ATOM 0 HE1 TRP A 52 3.160 6.748 -2.381 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.800 12.060 -2.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.160 7.960 -4.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.681 12.216 -4.731 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.369 10.172 -6.101 1.00 0.00 H new ATOM 851 N LEU A 53 6.148 11.618 2.170 1.00 0.00 N ATOM 852 CA LEU A 53 6.556 12.611 3.157 1.00 0.00 C ATOM 853 C LEU A 53 6.238 14.012 2.654 1.00 0.00 C ATOM 854 O LEU A 53 6.282 14.279 1.454 1.00 0.00 O ATOM 855 CB LEU A 53 8.058 12.486 3.437 1.00 0.00 C ATOM 856 CG LEU A 53 8.308 12.450 4.948 1.00 0.00 C ATOM 857 CD1 LEU A 53 9.722 11.935 5.219 1.00 0.00 C ATOM 858 CD2 LEU A 53 8.162 13.862 5.527 1.00 0.00 C ATOM 0 H LEU A 53 6.709 11.652 1.319 1.00 0.00 H new ATOM 0 HA LEU A 53 6.006 12.434 4.081 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.448 11.580 2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.590 13.326 2.992 1.00 0.00 H new ATOM 0 HG LEU A 53 7.582 11.787 5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 53 9.900 11.909 6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 53 9.828 10.930 4.810 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.447 12.598 4.747 1.00 0.00 H new ATOM 0 HD21 LEU A 53 8.340 13.835 6.602 1.00 0.00 H new ATOM 0 HD22 LEU A 53 8.887 14.525 5.056 1.00 0.00 H new ATOM 0 HD23 LEU A 53 7.155 14.231 5.335 1.00 0.00 H new ATOM 870 N MET A 54 6.082 14.924 3.502 1.00 0.00 N ATOM 871 CA MET A 54 5.741 16.294 3.152 1.00 0.00 C ATOM 872 C MET A 54 6.723 16.859 2.127 1.00 0.00 C ATOM 873 O MET A 54 6.523 17.956 1.605 1.00 0.00 O ATOM 874 CB MET A 54 5.735 17.161 4.412 1.00 0.00 C ATOM 875 CG MET A 54 7.168 17.545 4.784 1.00 0.00 C ATOM 876 SD MET A 54 7.274 17.812 6.571 1.00 0.00 S ATOM 877 CE MET A 54 9.071 18.006 6.665 1.00 0.00 C ATOM 0 H MET A 54 6.183 14.773 4.506 1.00 0.00 H new ATOM 0 HA MET A 54 4.747 16.300 2.704 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.140 18.059 4.244 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.269 16.619 5.235 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.858 16.757 4.481 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.464 18.449 4.252 1.00 0.00 H new ATOM 0 HE1 MET A 54 9.364 18.184 7.700 1.00 0.00 H new ATOM 0 HE2 MET A 54 9.554 17.099 6.302 1.00 0.00 H new ATOM 0 HE3 MET A 54 9.378 18.852 6.050 1.00 0.00 H new ATOM 887 N TYR A 55 7.777 16.101 1.831 1.00 0.00 N ATOM 888 CA TYR A 55 8.769 16.543 0.856 1.00 0.00 C ATOM 889 C TYR A 55 9.684 15.384 0.452 1.00 0.00 C ATOM 890 O TYR A 55 10.681 15.585 -0.242 1.00 0.00 O ATOM 891 CB TYR A 55 9.595 17.706 1.438 1.00 0.00 C ATOM 892 CG TYR A 55 11.032 17.281 1.651 1.00 0.00 C ATOM 893 CD1 TYR A 55 11.344 16.344 2.641 1.00 0.00 C ATOM 894 CD2 TYR A 55 12.049 17.825 0.856 1.00 0.00 C ATOM 895 CE1 TYR A 55 12.673 15.949 2.838 1.00 0.00 C ATOM 896 CE2 TYR A 55 13.377 17.430 1.052 1.00 0.00 C ATOM 897 CZ TYR A 55 13.689 16.492 2.043 1.00 0.00 C ATOM 898 OH TYR A 55 14.998 16.101 2.236 1.00 0.00 O ATOM 0 H TYR A 55 7.964 15.189 2.247 1.00 0.00 H new ATOM 0 HA TYR A 55 8.250 16.891 -0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 55 9.559 18.560 0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 55 9.161 18.030 2.384 1.00 0.00 H new ATOM 0 HD1 TYR A 55 10.560 15.925 3.254 1.00 0.00 H new ATOM 0 HD2 TYR A 55 11.808 18.549 0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 55 12.914 15.226 3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 55 14.161 17.849 0.439 1.00 0.00 H new ATOM 0 HH TYR A 55 15.577 16.572 1.601 1.00 0.00 H new ATOM 908 N THR A 56 9.527 14.199 0.831 1.00 0.00 N ATOM 909 CA THR A 56 10.328 13.023 0.502 1.00 0.00 C ATOM 910 C THR A 56 9.443 11.814 0.212 1.00 0.00 C ATOM 911 O THR A 56 8.275 11.778 0.598 1.00 0.00 O ATOM 912 CB THR A 56 11.268 12.691 1.663 1.00 0.00 C ATOM 913 OG1 THR A 56 11.318 13.791 2.559 1.00 0.00 O ATOM 914 CG2 THR A 56 12.670 12.408 1.120 1.00 0.00 C ATOM 0 H THR A 56 8.756 13.955 1.453 1.00 0.00 H new ATOM 0 HA THR A 56 10.907 13.253 -0.392 1.00 0.00 H new ATOM 0 HB THR A 56 10.900 11.810 2.190 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.824 14.524 2.150 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.340 12.172 1.947 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.630 11.563 0.432 1.00 0.00 H new ATOM 0 HG23 THR A 56 13.041 13.287 0.593 1.00 0.00 H new ATOM 922 N ASP A 57 9.844 10.794 -0.376 1.00 0.00 N ATOM 923 CA ASP A 57 9.115 9.572 -0.702 1.00 0.00 C ATOM 924 C ASP A 57 9.897 8.350 -0.226 1.00 0.00 C ATOM 925 O ASP A 57 11.093 8.225 -0.493 1.00 0.00 O ATOM 926 CB ASP A 57 8.897 9.482 -2.213 1.00 0.00 C ATOM 927 CG ASP A 57 10.146 9.958 -2.948 1.00 0.00 C ATOM 928 OD1 ASP A 57 10.357 11.158 -2.999 1.00 0.00 O ATOM 929 OD2 ASP A 57 10.872 9.115 -3.449 1.00 0.00 O ATOM 0 H ASP A 57 10.809 10.739 -0.703 1.00 0.00 H new ATOM 0 HA ASP A 57 8.149 9.597 -0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.668 8.454 -2.495 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.040 10.091 -2.502 1.00 0.00 H new ATOM 934 N ALA A 58 9.220 7.452 0.485 1.00 0.00 N ATOM 935 CA ALA A 58 9.873 6.250 0.993 1.00 0.00 C ATOM 936 C ALA A 58 9.190 4.994 0.460 1.00 0.00 C ATOM 937 O ALA A 58 8.005 5.010 0.129 1.00 0.00 O ATOM 938 CB ALA A 58 9.835 6.242 2.523 1.00 0.00 C ATOM 0 H ALA A 58 8.231 7.532 0.720 1.00 0.00 H new ATOM 0 HA ALA A 58 10.909 6.255 0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.324 5.342 2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.355 7.121 2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.799 6.258 2.861 1.00 0.00 H new ATOM 944 N LYS A 59 9.952 3.907 0.381 1.00 0.00 N ATOM 945 CA LYS A 59 9.422 2.643 -0.114 1.00 0.00 C ATOM 946 C LYS A 59 9.961 1.482 0.707 1.00 0.00 C ATOM 947 O LYS A 59 11.132 1.474 1.085 1.00 0.00 O ATOM 948 CB LYS A 59 9.829 2.438 -1.574 1.00 0.00 C ATOM 949 CG LYS A 59 9.145 3.481 -2.458 1.00 0.00 C ATOM 950 CD LYS A 59 10.193 4.197 -3.316 1.00 0.00 C ATOM 951 CE LYS A 59 11.005 5.155 -2.439 1.00 0.00 C ATOM 952 NZ LYS A 59 12.445 5.086 -2.824 1.00 0.00 N ATOM 0 H LYS A 59 10.935 3.877 0.653 1.00 0.00 H new ATOM 0 HA LYS A 59 8.336 2.676 -0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.911 2.519 -1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.553 1.435 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.404 3.001 -3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.612 4.203 -1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.854 3.468 -3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.705 4.748 -4.120 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.635 6.174 -2.556 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.886 4.892 -1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.995 5.737 -2.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 12.794 4.115 -2.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.551 5.358 -3.822 1.00 0.00 H new ATOM 966 N GLU A 60 9.118 0.488 0.963 1.00 0.00 N ATOM 967 CA GLU A 60 9.564 -0.670 1.718 1.00 0.00 C ATOM 968 C GLU A 60 9.093 -1.957 1.046 1.00 0.00 C ATOM 969 O GLU A 60 8.147 -2.604 1.488 1.00 0.00 O ATOM 970 CB GLU A 60 9.051 -0.598 3.159 1.00 0.00 C ATOM 971 CG GLU A 60 7.550 -0.883 3.194 1.00 0.00 C ATOM 972 CD GLU A 60 7.295 -2.286 3.737 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.104 -2.759 4.518 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.290 -2.869 3.363 1.00 0.00 O ATOM 0 H GLU A 60 8.143 0.462 0.665 1.00 0.00 H new ATOM 0 HA GLU A 60 10.654 -0.671 1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.581 -1.321 3.779 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.252 0.389 3.577 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.046 -0.146 3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.131 -0.791 2.192 1.00 0.00 H new ATOM 981 N PHE A 61 9.785 -2.324 -0.024 1.00 0.00 N ATOM 982 CA PHE A 61 9.458 -3.539 -0.759 1.00 0.00 C ATOM 983 C PHE A 61 10.245 -3.600 -2.067 1.00 0.00 C ATOM 984 O PHE A 61 10.430 -4.673 -2.642 1.00 0.00 O ATOM 985 CB PHE A 61 7.947 -3.593 -1.033 1.00 0.00 C ATOM 986 CG PHE A 61 7.680 -3.995 -2.468 1.00 0.00 C ATOM 987 CD1 PHE A 61 8.059 -5.262 -2.926 1.00 0.00 C ATOM 988 CD2 PHE A 61 7.053 -3.095 -3.338 1.00 0.00 C ATOM 989 CE1 PHE A 61 7.812 -5.630 -4.254 1.00 0.00 C ATOM 990 CE2 PHE A 61 6.806 -3.463 -4.666 1.00 0.00 C ATOM 991 CZ PHE A 61 7.185 -4.731 -5.124 1.00 0.00 C ATOM 0 H PHE A 61 10.574 -1.800 -0.402 1.00 0.00 H new ATOM 0 HA PHE A 61 9.736 -4.403 -0.155 1.00 0.00 H new ATOM 0 HB2 PHE A 61 7.474 -4.305 -0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 61 7.501 -2.619 -0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 61 8.542 -5.956 -2.255 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.760 -2.117 -2.985 1.00 0.00 H new ATOM 0 HE1 PHE A 61 8.105 -6.608 -4.607 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.323 -2.769 -5.338 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.993 -5.015 -6.148 1.00 0.00 H new ATOM 1001 N SER A 62 10.706 -2.442 -2.530 1.00 0.00 N ATOM 1002 CA SER A 62 11.471 -2.379 -3.771 1.00 0.00 C ATOM 1003 C SER A 62 12.914 -1.966 -3.496 1.00 0.00 C ATOM 1004 O SER A 62 13.783 -2.105 -4.355 1.00 0.00 O ATOM 1005 CB SER A 62 10.830 -1.375 -4.729 1.00 0.00 C ATOM 1006 OG SER A 62 11.825 -0.863 -5.606 1.00 0.00 O ATOM 0 H SER A 62 10.565 -1.543 -2.070 1.00 0.00 H new ATOM 0 HA SER A 62 11.469 -3.370 -4.224 1.00 0.00 H new ATOM 0 HB2 SER A 62 10.037 -1.856 -5.301 1.00 0.00 H new ATOM 0 HB3 SER A 62 10.370 -0.562 -4.168 1.00 0.00 H new ATOM 0 HG SER A 62 12.604 -1.458 -5.600 1.00 0.00 H new ATOM 1012 N SER A 63 13.160 -1.454 -2.294 1.00 0.00 N ATOM 1013 CA SER A 63 14.502 -1.020 -1.922 1.00 0.00 C ATOM 1014 C SER A 63 15.368 -2.211 -1.528 1.00 0.00 C ATOM 1015 O SER A 63 15.013 -3.363 -1.782 1.00 0.00 O ATOM 1016 CB SER A 63 14.427 -0.036 -0.755 1.00 0.00 C ATOM 1017 OG SER A 63 14.558 1.291 -1.249 1.00 0.00 O ATOM 0 H SER A 63 12.455 -1.330 -1.567 1.00 0.00 H new ATOM 0 HA SER A 63 14.953 -0.531 -2.785 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.478 -0.149 -0.230 1.00 0.00 H new ATOM 0 HB3 SER A 63 15.217 -0.248 -0.035 1.00 0.00 H new ATOM 0 HG SER A 63 14.509 1.924 -0.503 1.00 0.00 H new ATOM 1023 N THR A 64 16.507 -1.924 -0.905 1.00 0.00 N ATOM 1024 CA THR A 64 17.420 -2.975 -0.478 1.00 0.00 C ATOM 1025 C THR A 64 17.323 -3.188 1.029 1.00 0.00 C ATOM 1026 CB THR A 64 18.858 -2.605 -0.852 1.00 0.00 C ATOM 1027 OG1 THR A 64 19.750 -3.562 -0.299 1.00 0.00 O ATOM 1028 CG2 THR A 64 19.190 -1.217 -0.303 1.00 0.00 C ATOM 0 H THR A 64 16.817 -0.977 -0.686 1.00 0.00 H new ATOM 0 HA THR A 64 17.141 -3.899 -0.984 1.00 0.00 H new ATOM 0 HB THR A 64 18.961 -2.597 -1.937 1.00 0.00 H new ATOM 0 HG1 THR A 64 20.671 -3.328 -0.539 1.00 0.00 H new ATOM 0 HG21 THR A 64 20.214 -0.955 -0.570 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.505 -0.484 -0.729 1.00 0.00 H new ATOM 0 HG23 THR A 64 19.088 -1.221 0.782 1.00 0.00 H new TER 1036 THR A 64 HETATM 1037 ZN ZN A1319 -6.385 -4.186 -6.750 1.00 0.00 ZN HETATM 1038 PG ATP A1318 3.755 0.259 11.806 1.00 0.00 P HETATM 1039 O1G ATP A1318 3.786 -0.918 12.704 1.00 0.00 O HETATM 1040 O2G ATP A1318 5.261 0.733 11.492 1.00 0.00 O HETATM 1041 O3G ATP A1318 2.941 1.457 12.505 1.00 0.00 O HETATM 1042 PB ATP A1318 1.515 -0.567 10.794 1.00 0.00 P HETATM 1043 O1B ATP A1318 1.313 -0.513 12.260 1.00 0.00 O HETATM 1044 O2B ATP A1318 0.483 0.442 10.076 1.00 0.00 O HETATM 1045 O3B ATP A1318 3.026 -0.145 10.427 1.00 0.00 O HETATM 1046 PA ATP A1318 1.505 -2.062 8.686 1.00 0.00 P HETATM 1047 O1A ATP A1318 2.962 -2.024 8.418 1.00 0.00 O HETATM 1048 O2A ATP A1318 0.814 -0.764 8.031 1.00 0.00 O HETATM 1049 O3A ATP A1318 1.243 -2.067 10.274 1.00 0.00 O HETATM 1050 O5' ATP A1318 0.855 -3.390 8.032 1.00 0.00 O HETATM 1051 C5' ATP A1318 1.774 -4.472 8.228 1.00 0.00 C HETATM 1052 C4' ATP A1318 2.391 -4.849 6.880 1.00 0.00 C HETATM 1053 O4' ATP A1318 1.390 -5.451 6.020 1.00 0.00 O HETATM 1054 C3' ATP A1318 2.913 -3.607 6.149 1.00 0.00 C HETATM 1055 O3' ATP A1318 4.303 -3.411 6.419 1.00 0.00 O HETATM 1056 C2' ATP A1318 2.642 -3.881 4.668 1.00 0.00 C HETATM 1057 O2' ATP A1318 3.862 -4.142 3.971 1.00 0.00 O HETATM 1058 C1' ATP A1318 1.683 -5.091 4.638 1.00 0.00 C HETATM 1059 N9 ATP A1318 0.438 -4.729 3.957 1.00 0.00 N HETATM 1060 C8 ATP A1318 -0.703 -4.285 4.564 1.00 0.00 C HETATM 1061 N7 ATP A1318 -1.641 -4.105 3.681 1.00 0.00 N HETATM 1062 C5 ATP A1318 -1.158 -4.392 2.453 1.00 0.00 C HETATM 1063 C6 ATP A1318 -1.682 -4.395 1.135 1.00 0.00 C HETATM 1064 N6 ATP A1318 -3.030 -4.174 0.923 1.00 0.00 N HETATM 1065 N1 ATP A1318 -0.843 -4.614 0.092 1.00 0.00 N HETATM 1066 C2 ATP A1318 0.419 -5.023 0.276 1.00 0.00 C HETATM 1067 N3 ATP A1318 0.936 -5.086 1.507 1.00 0.00 N HETATM 1068 C4 ATP A1318 0.199 -4.774 2.604 1.00 0.00 C HETATM 0 HO3' ATP A1318 4.834 -3.776 5.681 1.00 0.00 H new HETATM 0 HO2' ATP A1318 4.368 -3.308 3.873 1.00 0.00 H new HETATM 0 HN62 ATP A1318 -3.404 -4.177 -0.026 1.00 0.00 H new HETATM 0 HN61 ATP A1318 -3.650 -4.008 1.715 1.00 0.00 H new HETATM 0 H5'2 ATP A1318 2.554 -4.181 8.931 1.00 0.00 H new HETATM 0 H5'1 ATP A1318 1.259 -5.330 8.660 1.00 0.00 H new HETATM 0 H8 ATP A1318 -0.811 -4.107 5.634 1.00 0.00 H new HETATM 0 H4' ATP A1318 3.206 -5.544 7.084 1.00 0.00 H new HETATM 0 H3' ATP A1318 2.423 -2.689 6.474 1.00 0.00 H new HETATM 0 H2' ATP A1318 2.195 -3.023 4.166 1.00 0.00 H new HETATM 0 H2 ATP A1318 1.028 -5.306 -0.583 1.00 0.00 H new HETATM 0 H1' ATP A1318 2.140 -5.924 4.104 1.00 0.00 H new