USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 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 43 THR OG1 : rot 180:sc= -1.5! USER MOD Set 1.2: A 44 THR OG1 : rot 120:sc= 0.0725 USER MOD Set 2.1: A 24 HIS :FLIP no HD1:sc= -0.943 F(o=-1.9,f=-0.94) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -140:sc= -0.816 USER MOD Single : A 9 ASN : amide:sc= -6.78! C(o=-6.8!,f=-12!) USER MOD Single : A 10 SER OG : rot 103:sc= -5.18! USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= -8.94! C(o=-8.9!,f=-12!) USER MOD Single : A 21 TYR OH : rot 150:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.383 K(o=-0.38,f=-3.2!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.933 K(o=-0.93,f=-6.2!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0321 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.648 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.794 K(o=-0.79,f=-3.3!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.422 -2.988 -9.515 1.00 0.00 N ATOM 39 CA VAL A 3 -0.655 -4.074 -8.840 1.00 0.00 C ATOM 40 C VAL A 3 -1.529 -4.767 -7.792 1.00 0.00 C ATOM 41 O VAL A 3 -2.093 -4.133 -6.920 1.00 0.00 O ATOM 42 CB VAL A 3 0.529 -3.373 -8.174 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.029 -2.152 -7.400 1.00 0.00 C ATOM 44 CG2 VAL A 3 1.219 -4.341 -7.212 1.00 0.00 C ATOM 0 HA VAL A 3 -0.329 -4.843 -9.540 1.00 0.00 H new ATOM 0 HB VAL A 3 1.238 -3.053 -8.937 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.873 -1.652 -6.925 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.462 -1.462 -8.086 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.681 -2.471 -6.636 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.063 -3.842 -6.737 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.511 -4.662 -6.448 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.576 -5.210 -7.764 1.00 0.00 H new ATOM 54 N GLN A 4 -1.649 -6.063 -7.870 1.00 0.00 N ATOM 55 CA GLN A 4 -2.488 -6.793 -6.879 1.00 0.00 C ATOM 56 C GLN A 4 -1.606 -7.470 -5.830 1.00 0.00 C ATOM 57 O GLN A 4 -0.452 -7.765 -6.070 1.00 0.00 O ATOM 58 CB GLN A 4 -3.240 -7.845 -7.692 1.00 0.00 C ATOM 59 CG GLN A 4 -4.693 -7.917 -7.221 1.00 0.00 C ATOM 60 CD GLN A 4 -5.329 -9.214 -7.729 1.00 0.00 C ATOM 61 OE1 GLN A 4 -5.405 -9.439 -8.921 1.00 0.00 O ATOM 62 NE2 GLN A 4 -5.789 -10.083 -6.871 1.00 0.00 N ATOM 0 H GLN A 4 -1.203 -6.648 -8.577 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.164 -6.124 -6.346 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.203 -7.594 -8.752 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.762 -8.818 -7.578 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.736 -7.880 -6.132 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.250 -7.056 -7.592 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.725 -9.895 -5.871 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.212 -10.951 -7.201 1.00 0.00 H new ATOM 71 N THR A 5 -2.145 -7.728 -4.672 1.00 0.00 N ATOM 72 CA THR A 5 -1.340 -8.400 -3.612 1.00 0.00 C ATOM 73 C THR A 5 -2.122 -9.566 -3.017 1.00 0.00 C ATOM 74 O THR A 5 -3.268 -9.797 -3.345 1.00 0.00 O ATOM 75 CB THR A 5 -1.070 -7.344 -2.531 1.00 0.00 C ATOM 76 OG1 THR A 5 -0.899 -7.995 -1.280 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.239 -6.358 -2.432 1.00 0.00 C ATOM 0 H THR A 5 -3.106 -7.504 -4.413 1.00 0.00 H new ATOM 0 HA THR A 5 -0.410 -8.797 -4.019 1.00 0.00 H new ATOM 0 HB THR A 5 -0.169 -6.791 -2.796 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.339 -7.473 -0.577 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.027 -5.618 -1.660 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.373 -5.855 -3.390 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.150 -6.899 -2.176 1.00 0.00 H new ATOM 85 N ARG A 6 -1.503 -10.303 -2.141 1.00 0.00 N ATOM 86 CA ARG A 6 -2.202 -11.461 -1.513 1.00 0.00 C ATOM 87 C ARG A 6 -1.433 -11.936 -0.278 1.00 0.00 C ATOM 88 O ARG A 6 -0.696 -12.901 -0.330 1.00 0.00 O ATOM 89 CB ARG A 6 -2.211 -12.548 -2.589 1.00 0.00 C ATOM 90 CG ARG A 6 -3.062 -13.731 -2.118 1.00 0.00 C ATOM 91 CD ARG A 6 -3.895 -14.260 -3.287 1.00 0.00 C ATOM 92 NE ARG A 6 -4.237 -15.660 -2.909 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.846 -15.899 -1.781 1.00 0.00 C ATOM 94 NH1 ARG A 6 -6.086 -15.524 -1.617 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.218 -16.512 -0.815 1.00 0.00 N ATOM 0 H ARG A 6 -0.543 -10.155 -1.831 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.209 -11.206 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.611 -12.148 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.193 -12.879 -2.795 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.421 -14.521 -1.728 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.716 -13.420 -1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.793 -13.660 -3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.332 -14.229 -4.220 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.995 -16.431 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.578 -15.044 -2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.563 -15.711 -0.735 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.249 -16.805 -0.942 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.696 -16.698 0.067 1.00 0.00 H new ATOM 109 N GLY A 7 -1.595 -11.273 0.832 1.00 0.00 N ATOM 110 CA GLY A 7 -0.870 -11.698 2.060 1.00 0.00 C ATOM 111 C GLY A 7 -0.817 -10.538 3.057 1.00 0.00 C ATOM 112 O GLY A 7 -0.634 -10.737 4.241 1.00 0.00 O ATOM 0 H GLY A 7 -2.197 -10.457 0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.371 -12.555 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.141 -12.017 1.805 1.00 0.00 H new ATOM 116 N GLY A 8 -0.977 -9.330 2.588 1.00 0.00 N ATOM 117 CA GLY A 8 -0.937 -8.161 3.512 1.00 0.00 C ATOM 118 C GLY A 8 -1.997 -8.336 4.601 1.00 0.00 C ATOM 119 O GLY A 8 -1.903 -9.208 5.441 1.00 0.00 O ATOM 0 H GLY A 8 -1.133 -9.103 1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.052 -8.074 3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.118 -7.240 2.958 1.00 0.00 H new ATOM 123 N ASN A 9 -3.005 -7.510 4.593 1.00 0.00 N ATOM 124 CA ASN A 9 -4.072 -7.628 5.628 1.00 0.00 C ATOM 125 C ASN A 9 -5.406 -7.991 4.973 1.00 0.00 C ATOM 126 O ASN A 9 -6.409 -8.166 5.638 1.00 0.00 O ATOM 127 CB ASN A 9 -4.149 -6.247 6.278 1.00 0.00 C ATOM 128 CG ASN A 9 -2.811 -5.926 6.944 1.00 0.00 C ATOM 129 OD1 ASN A 9 -1.842 -6.632 6.756 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.717 -4.882 7.722 1.00 0.00 N ATOM 0 H ASN A 9 -3.137 -6.759 3.916 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.855 -8.408 6.358 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.385 -5.492 5.528 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.950 -6.224 7.016 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.829 -4.660 8.172 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.532 -4.289 7.880 1.00 0.00 H new ATOM 137 N SER A 10 -5.425 -8.114 3.675 1.00 0.00 N ATOM 138 CA SER A 10 -6.693 -8.474 2.979 1.00 0.00 C ATOM 139 C SER A 10 -6.608 -9.901 2.437 1.00 0.00 C ATOM 140 O SER A 10 -7.589 -10.477 2.012 1.00 0.00 O ATOM 141 CB SER A 10 -6.819 -7.468 1.834 1.00 0.00 C ATOM 142 OG SER A 10 -7.777 -7.936 0.896 1.00 0.00 O ATOM 0 H SER A 10 -4.618 -7.981 3.066 1.00 0.00 H new ATOM 0 HA SER A 10 -7.555 -8.438 3.645 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.120 -6.495 2.222 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.853 -7.332 1.347 1.00 0.00 H new ATOM 0 HG SER A 10 -8.617 -7.445 1.014 1.00 0.00 H new ATOM 148 N ASN A 11 -5.437 -10.471 2.458 1.00 0.00 N ATOM 149 CA ASN A 11 -5.262 -11.865 1.954 1.00 0.00 C ATOM 150 C ASN A 11 -6.107 -12.098 0.698 1.00 0.00 C ATOM 151 O ASN A 11 -6.737 -13.125 0.546 1.00 0.00 O ATOM 152 CB ASN A 11 -5.744 -12.760 3.096 1.00 0.00 C ATOM 153 CG ASN A 11 -4.538 -13.423 3.765 1.00 0.00 C ATOM 154 OD1 ASN A 11 -4.197 -13.103 4.886 1.00 0.00 O ATOM 155 ND2 ASN A 11 -3.870 -14.340 3.118 1.00 0.00 N ATOM 0 H ASN A 11 -4.586 -10.029 2.805 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.228 -12.071 1.676 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.300 -12.170 3.825 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.426 -13.520 2.714 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.063 -14.786 3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.155 -14.610 2.177 1.00 0.00 H new ATOM 162 N GLY A 12 -6.124 -11.156 -0.206 1.00 0.00 N ATOM 163 CA GLY A 12 -6.929 -11.339 -1.448 1.00 0.00 C ATOM 164 C GLY A 12 -7.513 -9.993 -1.887 1.00 0.00 C ATOM 165 O GLY A 12 -8.708 -9.783 -1.846 1.00 0.00 O ATOM 0 H GLY A 12 -5.619 -10.273 -0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.304 -11.751 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.732 -12.054 -1.270 1.00 0.00 H new ATOM 169 N ALA A 13 -6.680 -9.083 -2.310 1.00 0.00 N ATOM 170 CA ALA A 13 -7.193 -7.753 -2.755 1.00 0.00 C ATOM 171 C ALA A 13 -6.154 -7.049 -3.632 1.00 0.00 C ATOM 172 O ALA A 13 -5.008 -7.445 -3.690 1.00 0.00 O ATOM 173 CB ALA A 13 -7.431 -6.968 -1.466 1.00 0.00 C ATOM 0 H ALA A 13 -5.668 -9.200 -2.367 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.101 -7.840 -3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.810 -5.975 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.160 -7.494 -0.849 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.493 -6.874 -0.919 1.00 0.00 H new ATOM 179 N LEU A 14 -6.550 -6.011 -4.318 1.00 0.00 N ATOM 180 CA LEU A 14 -5.587 -5.282 -5.195 1.00 0.00 C ATOM 181 C LEU A 14 -5.217 -3.930 -4.575 1.00 0.00 C ATOM 182 O LEU A 14 -6.069 -3.191 -4.126 1.00 0.00 O ATOM 183 CB LEU A 14 -6.338 -5.078 -6.514 1.00 0.00 C ATOM 184 CG LEU A 14 -5.351 -4.668 -7.609 1.00 0.00 C ATOM 185 CD1 LEU A 14 -5.816 -5.238 -8.952 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.290 -3.141 -7.699 1.00 0.00 C ATOM 0 H LEU A 14 -7.498 -5.636 -4.310 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.655 -5.831 -5.331 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.851 -5.997 -6.798 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.103 -4.311 -6.394 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.361 -5.057 -7.369 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.114 -4.947 -9.733 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.860 -6.325 -8.890 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.806 -4.848 -9.190 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.587 -2.850 -8.479 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.279 -2.751 -7.938 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.961 -2.733 -6.743 1.00 0.00 H new ATOM 198 N CYS A 15 -3.953 -3.599 -4.553 1.00 0.00 N ATOM 199 CA CYS A 15 -3.537 -2.291 -3.967 1.00 0.00 C ATOM 200 C CYS A 15 -4.386 -1.172 -4.581 1.00 0.00 C ATOM 201 O CYS A 15 -4.924 -1.314 -5.661 1.00 0.00 O ATOM 202 CB CYS A 15 -2.046 -2.155 -4.332 1.00 0.00 C ATOM 203 SG CYS A 15 -1.581 -0.417 -4.578 1.00 0.00 S ATOM 0 H CYS A 15 -3.193 -4.175 -4.914 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.678 -2.230 -2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.435 -2.588 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.839 -2.721 -5.240 1.00 0.00 H new ATOM 208 N HIS A 16 -4.518 -0.066 -3.902 1.00 0.00 N ATOM 209 CA HIS A 16 -5.344 1.045 -4.460 1.00 0.00 C ATOM 210 C HIS A 16 -4.557 2.365 -4.441 1.00 0.00 C ATOM 211 O HIS A 16 -3.622 2.536 -3.684 1.00 0.00 O ATOM 212 CB HIS A 16 -6.596 1.095 -3.557 1.00 0.00 C ATOM 213 CG HIS A 16 -6.753 2.448 -2.909 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.558 3.438 -3.450 1.00 0.00 N ATOM 215 CD2 HIS A 16 -6.206 2.988 -1.773 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.473 4.513 -2.646 1.00 0.00 C ATOM 217 NE2 HIS A 16 -6.661 4.292 -1.609 1.00 0.00 N ATOM 0 H HIS A 16 -4.094 0.117 -2.992 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.618 0.887 -5.503 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.483 0.868 -4.149 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.522 0.327 -2.787 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -8.114 3.365 -4.302 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.525 2.478 -1.107 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.997 5.441 -2.818 1.00 0.00 H new ATOM 225 N PHE A 17 -4.941 3.294 -5.274 1.00 0.00 N ATOM 226 CA PHE A 17 -4.236 4.608 -5.319 1.00 0.00 C ATOM 227 C PHE A 17 -5.214 5.713 -5.741 1.00 0.00 C ATOM 228 O PHE A 17 -6.059 5.493 -6.585 1.00 0.00 O ATOM 229 CB PHE A 17 -3.151 4.438 -6.384 1.00 0.00 C ATOM 230 CG PHE A 17 -1.948 3.757 -5.781 1.00 0.00 C ATOM 231 CD1 PHE A 17 -1.388 4.247 -4.596 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.391 2.637 -6.409 1.00 0.00 C ATOM 233 CE1 PHE A 17 -0.270 3.616 -4.039 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.273 2.006 -5.853 1.00 0.00 C ATOM 235 CZ PHE A 17 0.288 2.496 -4.667 1.00 0.00 C ATOM 0 H PHE A 17 -5.717 3.199 -5.929 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.823 4.888 -4.350 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.535 3.849 -7.217 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.867 5.411 -6.786 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.818 5.111 -4.112 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.825 2.260 -7.323 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.163 3.993 -3.124 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.157 1.142 -6.338 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.151 2.010 -4.237 1.00 0.00 H new ATOM 245 N PRO A 18 -5.056 6.879 -5.163 1.00 0.00 N ATOM 246 CA PRO A 18 -4.014 7.124 -4.134 1.00 0.00 C ATOM 247 C PRO A 18 -4.445 6.504 -2.801 1.00 0.00 C ATOM 248 O PRO A 18 -5.615 6.276 -2.570 1.00 0.00 O ATOM 249 CB PRO A 18 -4.014 8.653 -4.029 1.00 0.00 C ATOM 250 CG PRO A 18 -5.082 9.210 -4.993 1.00 0.00 C ATOM 251 CD PRO A 18 -5.902 8.033 -5.534 1.00 0.00 C ATOM 0 HA PRO A 18 -3.040 6.700 -4.377 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.229 8.962 -3.006 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.031 9.050 -4.282 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.729 9.918 -4.475 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.609 9.752 -5.812 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.890 7.979 -5.077 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.052 8.100 -6.612 1.00 0.00 H new ATOM 259 N PHE A 19 -3.524 6.241 -1.915 1.00 0.00 N ATOM 260 CA PHE A 19 -3.920 5.650 -0.604 1.00 0.00 C ATOM 261 C PHE A 19 -3.231 6.388 0.550 1.00 0.00 C ATOM 262 O PHE A 19 -2.022 6.394 0.670 1.00 0.00 O ATOM 263 CB PHE A 19 -3.498 4.175 -0.680 1.00 0.00 C ATOM 264 CG PHE A 19 -2.080 3.979 -0.187 1.00 0.00 C ATOM 265 CD1 PHE A 19 -0.995 4.365 -0.979 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.858 3.382 1.056 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.313 4.152 -0.529 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.552 3.173 1.511 1.00 0.00 C ATOM 269 CZ PHE A 19 0.535 3.556 0.716 1.00 0.00 C ATOM 0 H PHE A 19 -2.525 6.407 -2.039 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.990 5.739 -0.414 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.179 3.569 -0.083 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.579 3.825 -1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.166 4.828 -1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.696 3.081 1.667 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.151 4.448 -1.143 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.382 2.716 2.475 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.544 3.391 1.064 1.00 0.00 H new ATOM 279 N LEU A 20 -4.002 7.020 1.396 1.00 0.00 N ATOM 280 CA LEU A 20 -3.409 7.767 2.541 1.00 0.00 C ATOM 281 C LEU A 20 -2.639 6.815 3.453 1.00 0.00 C ATOM 282 O LEU A 20 -3.188 5.876 3.984 1.00 0.00 O ATOM 283 CB LEU A 20 -4.605 8.361 3.291 1.00 0.00 C ATOM 284 CG LEU A 20 -4.115 9.349 4.357 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.011 10.238 3.778 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.284 10.223 4.815 1.00 0.00 C ATOM 0 H LEU A 20 -5.020 7.050 1.342 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.708 8.533 2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.269 8.868 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.184 7.565 3.759 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.717 8.792 5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.669 10.937 4.541 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.176 9.617 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.401 10.794 2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.938 10.926 5.573 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.682 10.775 3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.067 9.592 5.236 1.00 0.00 H new ATOM 298 N TYR A 21 -1.376 7.052 3.647 1.00 0.00 N ATOM 299 CA TYR A 21 -0.585 6.157 4.536 1.00 0.00 C ATOM 300 C TYR A 21 0.020 6.971 5.681 1.00 0.00 C ATOM 301 O TYR A 21 0.875 7.808 5.473 1.00 0.00 O ATOM 302 CB TYR A 21 0.508 5.574 3.645 1.00 0.00 C ATOM 303 CG TYR A 21 1.595 4.985 4.514 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.251 4.240 5.650 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.942 5.187 4.192 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.253 3.698 6.461 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.944 4.644 5.004 1.00 0.00 C ATOM 308 CZ TYR A 21 3.600 3.899 6.139 1.00 0.00 C ATOM 309 OH TYR A 21 4.588 3.363 6.938 1.00 0.00 O ATOM 0 H TYR A 21 -0.856 7.824 3.231 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.192 5.372 4.988 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.091 4.807 2.993 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.921 6.350 3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.212 4.084 5.899 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.208 5.762 3.317 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.987 3.124 7.336 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.983 4.800 4.755 1.00 0.00 H new ATOM 0 HH TYR A 21 5.377 3.162 6.392 1.00 0.00 H new ATOM 319 N ASN A 22 -0.424 6.741 6.885 1.00 0.00 N ATOM 320 CA ASN A 22 0.123 7.516 8.031 1.00 0.00 C ATOM 321 C ASN A 22 -0.056 9.005 7.753 1.00 0.00 C ATOM 322 O ASN A 22 0.798 9.816 8.053 1.00 0.00 O ATOM 323 CB ASN A 22 1.606 7.149 8.094 1.00 0.00 C ATOM 324 CG ASN A 22 1.878 6.352 9.372 1.00 0.00 C ATOM 325 OD1 ASN A 22 0.960 5.935 10.049 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.111 6.123 9.731 1.00 0.00 N ATOM 0 H ASN A 22 -1.138 6.053 7.124 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.378 7.294 8.973 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.884 6.561 7.219 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.216 8.052 8.078 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.305 5.593 10.581 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.881 6.474 9.162 1.00 0.00 H new ATOM 333 N ASN A 23 -1.163 9.364 7.162 1.00 0.00 N ATOM 334 CA ASN A 23 -1.420 10.793 6.835 1.00 0.00 C ATOM 335 C ASN A 23 -0.530 11.223 5.665 1.00 0.00 C ATOM 336 O ASN A 23 -0.082 12.351 5.591 1.00 0.00 O ATOM 337 CB ASN A 23 -1.072 11.577 8.104 1.00 0.00 C ATOM 338 CG ASN A 23 -2.275 12.424 8.528 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.293 13.621 8.317 1.00 0.00 O ATOM 340 ND2 ASN A 23 -3.286 11.851 9.121 1.00 0.00 N ATOM 0 H ASN A 23 -1.907 8.721 6.890 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.453 10.969 6.536 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.797 10.890 8.905 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.209 12.217 7.923 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.091 12.407 9.407 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.271 10.847 9.298 1.00 0.00 H new ATOM 347 N HIS A 24 -0.271 10.327 4.751 1.00 0.00 N ATOM 348 CA HIS A 24 0.588 10.672 3.581 1.00 0.00 C ATOM 349 C HIS A 24 -0.023 10.104 2.296 1.00 0.00 C ATOM 350 O HIS A 24 0.337 9.032 1.849 1.00 0.00 O ATOM 351 CB HIS A 24 1.934 10.010 3.872 1.00 0.00 C ATOM 352 CG HIS A 24 3.046 10.964 3.536 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.493 11.468 2.340 1.00 0.00 N flip ATOM 354 CD2 HIS A 24 3.858 11.523 4.510 1.00 0.00 C flip ATOM 355 CE1 HIS A 24 4.566 12.326 2.565 1.00 0.00 C flip ATOM 356 NE2 HIS A 24 4.744 12.324 3.890 1.00 0.00 N flip ATOM 0 H HIS A 24 -0.618 9.368 4.764 1.00 0.00 H new ATOM 0 HA HIS A 24 0.685 11.748 3.440 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.991 9.724 4.922 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.036 9.096 3.287 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.792 11.348 5.574 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.133 12.875 1.828 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.463 12.863 4.372 1.00 0.00 H new ATOM 364 N ASN A 25 -0.944 10.811 1.704 1.00 0.00 N ATOM 365 CA ASN A 25 -1.579 10.311 0.450 1.00 0.00 C ATOM 366 C ASN A 25 -0.509 9.902 -0.565 1.00 0.00 C ATOM 367 O ASN A 25 0.059 10.730 -1.251 1.00 0.00 O ATOM 368 CB ASN A 25 -2.396 11.492 -0.076 1.00 0.00 C ATOM 369 CG ASN A 25 -3.864 11.326 0.326 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.272 10.280 0.795 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.658 12.349 0.141 1.00 0.00 N ATOM 0 H ASN A 25 -1.286 11.714 2.033 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.198 9.431 0.625 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.003 12.426 0.326 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.311 11.551 -1.161 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.644 12.281 0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.291 13.215 -0.254 1.00 0.00 H new ATOM 377 N TYR A 26 -0.233 8.630 -0.673 1.00 0.00 N ATOM 378 CA TYR A 26 0.795 8.167 -1.650 1.00 0.00 C ATOM 379 C TYR A 26 0.115 7.597 -2.895 1.00 0.00 C ATOM 380 O TYR A 26 -0.623 6.636 -2.822 1.00 0.00 O ATOM 381 CB TYR A 26 1.569 7.068 -0.923 1.00 0.00 C ATOM 382 CG TYR A 26 2.728 7.673 -0.169 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.840 8.162 -0.865 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.690 7.741 1.226 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.914 8.719 -0.163 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.763 8.298 1.930 1.00 0.00 C ATOM 387 CZ TYR A 26 4.875 8.787 1.235 1.00 0.00 C ATOM 388 OH TYR A 26 5.935 9.338 1.929 1.00 0.00 O ATOM 0 H TYR A 26 -0.675 7.891 -0.127 1.00 0.00 H new ATOM 0 HA TYR A 26 1.446 8.978 -1.978 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.910 6.541 -0.233 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.934 6.332 -1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.869 8.109 -1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.831 7.363 1.761 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.773 9.096 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.733 8.351 3.008 1.00 0.00 H new ATOM 0 HH TYR A 26 5.747 9.309 2.890 1.00 0.00 H new ATOM 398 N THR A 27 0.353 8.176 -4.038 1.00 0.00 N ATOM 399 CA THR A 27 -0.287 7.652 -5.278 1.00 0.00 C ATOM 400 C THR A 27 0.568 6.531 -5.880 1.00 0.00 C ATOM 401 O THR A 27 0.407 6.161 -7.025 1.00 0.00 O ATOM 402 CB THR A 27 -0.357 8.851 -6.226 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.355 10.052 -5.467 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.639 8.773 -7.059 1.00 0.00 C ATOM 0 H THR A 27 0.960 8.985 -4.168 1.00 0.00 H new ATOM 0 HA THR A 27 -1.274 7.229 -5.089 1.00 0.00 H new ATOM 0 HB THR A 27 0.506 8.839 -6.892 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.398 10.822 -6.072 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.687 9.628 -7.734 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.639 7.851 -7.641 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.505 8.784 -6.397 1.00 0.00 H new ATOM 412 N ASP A 28 1.473 5.989 -5.111 1.00 0.00 N ATOM 413 CA ASP A 28 2.338 4.890 -5.630 1.00 0.00 C ATOM 414 C ASP A 28 2.784 3.985 -4.477 1.00 0.00 C ATOM 415 O ASP A 28 2.377 4.162 -3.347 1.00 0.00 O ATOM 416 CB ASP A 28 3.543 5.590 -6.258 1.00 0.00 C ATOM 417 CG ASP A 28 3.263 5.862 -7.738 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.490 5.120 -8.321 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.828 6.808 -8.264 1.00 0.00 O ATOM 0 H ASP A 28 1.651 6.260 -4.144 1.00 0.00 H new ATOM 0 HA ASP A 28 1.816 4.259 -6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.745 6.526 -5.737 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.433 4.969 -6.154 1.00 0.00 H new ATOM 424 N CYS A 29 3.619 3.018 -4.751 1.00 0.00 N ATOM 425 CA CYS A 29 4.084 2.110 -3.661 1.00 0.00 C ATOM 426 C CYS A 29 5.093 2.831 -2.770 1.00 0.00 C ATOM 427 O CYS A 29 5.750 3.765 -3.188 1.00 0.00 O ATOM 428 CB CYS A 29 4.761 0.936 -4.370 1.00 0.00 C ATOM 429 SG CYS A 29 3.720 0.366 -5.738 1.00 0.00 S ATOM 0 H CYS A 29 3.998 2.818 -5.677 1.00 0.00 H new ATOM 0 HA CYS A 29 3.260 1.785 -3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.738 1.240 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.930 0.122 -3.665 1.00 0.00 H new ATOM 434 N THR A 30 5.234 2.401 -1.547 1.00 0.00 N ATOM 435 CA THR A 30 6.214 3.061 -0.642 1.00 0.00 C ATOM 436 C THR A 30 6.935 2.022 0.214 1.00 0.00 C ATOM 437 O THR A 30 6.347 1.065 0.681 1.00 0.00 O ATOM 438 CB THR A 30 5.378 3.995 0.231 1.00 0.00 C ATOM 439 OG1 THR A 30 6.241 4.778 1.044 1.00 0.00 O ATOM 440 CG2 THR A 30 4.447 3.167 1.120 1.00 0.00 C ATOM 0 H THR A 30 4.715 1.624 -1.137 1.00 0.00 H new ATOM 0 HA THR A 30 6.985 3.600 -1.193 1.00 0.00 H new ATOM 0 HB THR A 30 4.782 4.651 -0.403 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.707 5.379 1.604 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.851 3.834 1.743 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.786 2.566 0.495 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.040 2.510 1.756 1.00 0.00 H new ATOM 448 N SER A 31 8.211 2.202 0.419 1.00 0.00 N ATOM 449 CA SER A 31 8.984 1.227 1.240 1.00 0.00 C ATOM 450 C SER A 31 9.355 1.847 2.593 1.00 0.00 C ATOM 451 O SER A 31 10.386 1.545 3.159 1.00 0.00 O ATOM 452 CB SER A 31 10.244 0.938 0.425 1.00 0.00 C ATOM 453 OG SER A 31 11.125 2.050 0.501 1.00 0.00 O ATOM 0 H SER A 31 8.753 2.984 0.052 1.00 0.00 H new ATOM 0 HA SER A 31 8.414 0.322 1.450 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.738 0.043 0.804 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.980 0.740 -0.614 1.00 0.00 H new ATOM 0 HG SER A 31 11.933 1.863 -0.020 1.00 0.00 H new ATOM 459 N GLU A 32 8.524 2.712 3.114 1.00 0.00 N ATOM 460 CA GLU A 32 8.840 3.345 4.428 1.00 0.00 C ATOM 461 C GLU A 32 8.792 2.300 5.544 1.00 0.00 C ATOM 462 O GLU A 32 9.162 2.558 6.672 1.00 0.00 O ATOM 463 CB GLU A 32 7.753 4.401 4.635 1.00 0.00 C ATOM 464 CG GLU A 32 7.861 4.972 6.050 1.00 0.00 C ATOM 465 CD GLU A 32 7.469 6.450 6.034 1.00 0.00 C ATOM 466 OE1 GLU A 32 6.319 6.735 5.743 1.00 0.00 O ATOM 467 OE2 GLU A 32 8.325 7.274 6.314 1.00 0.00 O ATOM 0 H GLU A 32 7.645 3.006 2.689 1.00 0.00 H new ATOM 0 HA GLU A 32 9.839 3.782 4.444 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.861 5.199 3.900 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.768 3.959 4.484 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.210 4.419 6.727 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.879 4.859 6.423 1.00 0.00 H new ATOM 474 N GLY A 33 8.344 1.119 5.231 1.00 0.00 N ATOM 475 CA GLY A 33 8.274 0.046 6.261 1.00 0.00 C ATOM 476 C GLY A 33 8.997 -1.195 5.735 1.00 0.00 C ATOM 477 O GLY A 33 8.893 -2.270 6.291 1.00 0.00 O ATOM 0 H GLY A 33 8.021 0.848 4.302 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.734 0.385 7.190 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.235 -0.191 6.488 1.00 0.00 H new ATOM 555 N MET A 38 11.143 -4.752 -1.144 1.00 0.00 N ATOM 556 CA MET A 38 10.601 -3.906 -2.246 1.00 0.00 C ATOM 557 C MET A 38 9.681 -2.814 -1.685 1.00 0.00 C ATOM 558 O MET A 38 9.978 -2.194 -0.683 1.00 0.00 O ATOM 559 CB MET A 38 9.815 -4.875 -3.130 1.00 0.00 C ATOM 560 CG MET A 38 9.814 -4.367 -4.573 1.00 0.00 C ATOM 561 SD MET A 38 10.361 -5.694 -5.678 1.00 0.00 S ATOM 562 CE MET A 38 9.959 -4.874 -7.240 1.00 0.00 C ATOM 0 HA MET A 38 11.388 -3.393 -2.798 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.261 -5.869 -3.084 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.792 -4.967 -2.766 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.814 -4.035 -4.853 1.00 0.00 H new ATOM 0 HG3 MET A 38 10.474 -3.505 -4.667 1.00 0.00 H new ATOM 0 HE1 MET A 38 10.220 -5.528 -8.072 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.892 -4.655 -7.272 1.00 0.00 H new ATOM 0 HE3 MET A 38 10.523 -3.944 -7.318 1.00 0.00 H new ATOM 572 N LYS A 39 8.570 -2.570 -2.328 1.00 0.00 N ATOM 573 CA LYS A 39 7.636 -1.515 -1.838 1.00 0.00 C ATOM 574 C LYS A 39 6.231 -2.095 -1.640 1.00 0.00 C ATOM 575 O LYS A 39 5.762 -2.898 -2.426 1.00 0.00 O ATOM 576 CB LYS A 39 7.626 -0.458 -2.944 1.00 0.00 C ATOM 577 CG LYS A 39 7.879 0.917 -2.341 1.00 0.00 C ATOM 578 CD LYS A 39 8.985 1.620 -3.131 1.00 0.00 C ATOM 579 CE LYS A 39 9.551 2.776 -2.306 1.00 0.00 C ATOM 580 NZ LYS A 39 10.282 3.621 -3.292 1.00 0.00 N ATOM 0 H LYS A 39 8.269 -3.056 -3.172 1.00 0.00 H new ATOM 0 HA LYS A 39 7.945 -1.104 -0.877 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.391 -0.687 -3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.667 -0.468 -3.461 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.965 1.511 -2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.169 0.820 -1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.777 0.912 -3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.590 1.994 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.757 3.338 -1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.217 2.415 -1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.702 4.439 -2.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.035 3.060 -3.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.620 3.955 -4.021 1.00 0.00 H new ATOM 594 N TRP A 40 5.553 -1.689 -0.601 1.00 0.00 N ATOM 595 CA TRP A 40 4.175 -2.210 -0.359 1.00 0.00 C ATOM 596 C TRP A 40 3.147 -1.132 -0.691 1.00 0.00 C ATOM 597 O TRP A 40 3.487 -0.021 -1.037 1.00 0.00 O ATOM 598 CB TRP A 40 4.121 -2.543 1.133 1.00 0.00 C ATOM 599 CG TRP A 40 4.288 -1.291 1.931 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.475 -0.744 2.280 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.260 -0.422 2.486 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.241 0.406 3.007 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.892 0.646 3.162 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.852 -0.455 2.470 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.161 1.645 3.795 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.112 0.552 3.107 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.764 1.601 3.768 1.00 0.00 C ATOM 0 H TRP A 40 5.892 -1.020 0.090 1.00 0.00 H new ATOM 0 HA TRP A 40 3.953 -3.080 -0.977 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.170 -3.017 1.376 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.906 -3.255 1.386 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.447 -1.142 2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.976 1.005 3.383 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.339 -1.260 1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.669 2.450 4.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.033 0.518 3.088 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.189 2.374 4.256 1.00 0.00 H new ATOM 618 N CYS A 41 1.891 -1.447 -0.582 1.00 0.00 N ATOM 619 CA CYS A 41 0.845 -0.425 -0.886 1.00 0.00 C ATOM 620 C CYS A 41 -0.382 -0.639 0.004 1.00 0.00 C ATOM 621 O CYS A 41 -0.746 -1.750 0.322 1.00 0.00 O ATOM 622 CB CYS A 41 0.484 -0.640 -2.360 1.00 0.00 C ATOM 623 SG CYS A 41 -1.059 0.235 -2.737 1.00 0.00 S ATOM 0 H CYS A 41 1.540 -2.361 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 41 1.199 0.589 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.288 -0.275 -2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.371 -1.704 -2.567 1.00 0.00 H new ATOM 628 N GLY A 42 -1.028 0.423 0.398 1.00 0.00 N ATOM 629 CA GLY A 42 -2.233 0.282 1.259 1.00 0.00 C ATOM 630 C GLY A 42 -3.403 -0.233 0.422 1.00 0.00 C ATOM 631 O GLY A 42 -3.522 0.062 -0.753 1.00 0.00 O ATOM 0 H GLY A 42 -0.773 1.382 0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.028 -0.407 2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.488 1.243 1.706 1.00 0.00 H new ATOM 635 N THR A 43 -4.270 -1.000 1.019 1.00 0.00 N ATOM 636 CA THR A 43 -5.435 -1.533 0.263 1.00 0.00 C ATOM 637 C THR A 43 -6.662 -0.646 0.502 1.00 0.00 C ATOM 638 O THR A 43 -7.626 -0.692 -0.235 1.00 0.00 O ATOM 639 CB THR A 43 -5.656 -2.938 0.826 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.040 -2.845 2.191 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.358 -3.742 0.712 1.00 0.00 C ATOM 0 H THR A 43 -4.222 -1.281 1.998 1.00 0.00 H new ATOM 0 HA THR A 43 -5.266 -1.552 -0.814 1.00 0.00 H new ATOM 0 HB THR A 43 -6.443 -3.438 0.261 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.184 -3.745 2.552 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.514 -4.744 1.113 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.064 -3.812 -0.335 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.570 -3.244 1.277 1.00 0.00 H new ATOM 649 N THR A 44 -6.627 0.165 1.526 1.00 0.00 N ATOM 650 CA THR A 44 -7.786 1.058 1.811 1.00 0.00 C ATOM 651 C THR A 44 -7.462 2.498 1.396 1.00 0.00 C ATOM 652 O THR A 44 -6.355 2.807 1.004 1.00 0.00 O ATOM 653 CB THR A 44 -7.986 0.973 3.326 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.822 0.429 3.930 1.00 0.00 O ATOM 655 CG2 THR A 44 -9.190 0.082 3.635 1.00 0.00 C ATOM 0 H THR A 44 -5.846 0.247 2.177 1.00 0.00 H new ATOM 0 HA THR A 44 -8.679 0.762 1.261 1.00 0.00 H new ATOM 0 HB THR A 44 -8.165 1.972 3.724 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.450 1.076 4.564 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.331 0.022 4.714 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.083 0.505 3.175 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.015 -0.917 3.236 1.00 0.00 H new ATOM 663 N GLN A 45 -8.421 3.381 1.485 1.00 0.00 N ATOM 664 CA GLN A 45 -8.172 4.799 1.101 1.00 0.00 C ATOM 665 C GLN A 45 -7.825 5.626 2.345 1.00 0.00 C ATOM 666 O GLN A 45 -7.609 6.819 2.270 1.00 0.00 O ATOM 667 CB GLN A 45 -9.490 5.271 0.480 1.00 0.00 C ATOM 668 CG GLN A 45 -9.568 6.797 0.523 1.00 0.00 C ATOM 669 CD GLN A 45 -10.687 7.278 -0.401 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.814 7.442 0.023 1.00 0.00 O ATOM 671 NE2 GLN A 45 -10.424 7.513 -1.658 1.00 0.00 N ATOM 0 H GLN A 45 -9.367 3.180 1.808 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.337 4.908 0.409 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.562 4.923 -0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.332 4.840 1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.755 7.133 1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.616 7.229 0.214 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.479 7.376 -2.016 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -11.164 7.834 -2.283 1.00 0.00 H new ATOM 680 N ASN A 46 -7.770 4.997 3.487 1.00 0.00 N ATOM 681 CA ASN A 46 -7.437 5.739 4.736 1.00 0.00 C ATOM 682 C ASN A 46 -6.627 4.838 5.671 1.00 0.00 C ATOM 683 O ASN A 46 -7.134 4.317 6.645 1.00 0.00 O ATOM 684 CB ASN A 46 -8.789 6.091 5.360 1.00 0.00 C ATOM 685 CG ASN A 46 -8.692 7.450 6.057 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.616 7.990 6.214 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.782 8.027 6.486 1.00 0.00 N ATOM 0 H ASN A 46 -7.942 3.999 3.609 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.837 6.629 4.548 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.560 6.120 4.590 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.082 5.323 6.076 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.730 8.932 6.953 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.686 7.573 6.354 1.00 0.00 H new ATOM 694 N TYR A 47 -5.374 4.645 5.374 1.00 0.00 N ATOM 695 CA TYR A 47 -4.520 3.773 6.232 1.00 0.00 C ATOM 696 C TYR A 47 -4.545 4.250 7.688 1.00 0.00 C ATOM 697 O TYR A 47 -4.622 3.462 8.607 1.00 0.00 O ATOM 698 CB TYR A 47 -3.113 3.911 5.647 1.00 0.00 C ATOM 699 CG TYR A 47 -2.253 2.766 6.119 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.091 2.525 7.488 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.619 1.942 5.182 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.299 1.458 7.922 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.826 0.872 5.616 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.667 0.631 6.987 1.00 0.00 C ATOM 705 OH TYR A 47 0.115 -0.424 7.415 1.00 0.00 O ATOM 0 H TYR A 47 -4.900 5.055 4.569 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.867 2.740 6.240 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.160 3.918 4.558 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.673 4.860 5.953 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.578 3.164 8.210 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.741 2.131 4.126 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.175 1.272 8.979 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.338 0.234 4.895 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.225 -0.757 8.272 1.00 0.00 H new ATOM 715 N ASP A 48 -4.465 5.530 7.912 1.00 0.00 N ATOM 716 CA ASP A 48 -4.475 6.031 9.316 1.00 0.00 C ATOM 717 C ASP A 48 -5.782 5.646 10.012 1.00 0.00 C ATOM 718 O ASP A 48 -5.842 5.533 11.221 1.00 0.00 O ATOM 719 CB ASP A 48 -4.362 7.550 9.198 1.00 0.00 C ATOM 720 CG ASP A 48 -3.081 8.022 9.888 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.985 7.857 11.093 1.00 0.00 O ATOM 722 OD2 ASP A 48 -2.218 8.541 9.199 1.00 0.00 O ATOM 0 H ASP A 48 -4.394 6.248 7.191 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.664 5.605 9.907 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.352 7.844 8.148 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.230 8.026 9.654 1.00 0.00 H new ATOM 727 N ALA A 49 -6.832 5.452 9.262 1.00 0.00 N ATOM 728 CA ALA A 49 -8.138 5.086 9.887 1.00 0.00 C ATOM 729 C ALA A 49 -8.520 3.637 9.558 1.00 0.00 C ATOM 730 O ALA A 49 -9.583 3.175 9.922 1.00 0.00 O ATOM 731 CB ALA A 49 -9.151 6.055 9.277 1.00 0.00 C ATOM 0 H ALA A 49 -6.844 5.531 8.245 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.099 5.155 10.974 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.141 5.852 9.686 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.864 7.079 9.515 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.172 5.926 8.195 1.00 0.00 H new ATOM 737 N ASP A 50 -7.674 2.916 8.874 1.00 0.00 N ATOM 738 CA ASP A 50 -8.015 1.501 8.534 1.00 0.00 C ATOM 739 C ASP A 50 -6.882 0.557 8.947 1.00 0.00 C ATOM 740 O ASP A 50 -7.106 -0.455 9.581 1.00 0.00 O ATOM 741 CB ASP A 50 -8.191 1.489 7.016 1.00 0.00 C ATOM 742 CG ASP A 50 -9.349 2.410 6.628 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.384 3.524 7.121 1.00 0.00 O ATOM 744 OD2 ASP A 50 -10.181 1.983 5.846 1.00 0.00 O ATOM 0 H ASP A 50 -6.768 3.240 8.537 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.911 1.162 9.055 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.272 1.818 6.530 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.388 0.474 6.670 1.00 0.00 H new ATOM 749 N GLN A 51 -5.669 0.877 8.583 1.00 0.00 N ATOM 750 CA GLN A 51 -4.514 0.000 8.940 1.00 0.00 C ATOM 751 C GLN A 51 -4.546 -1.272 8.092 1.00 0.00 C ATOM 752 O GLN A 51 -4.738 -2.361 8.592 1.00 0.00 O ATOM 753 CB GLN A 51 -4.688 -0.331 10.423 1.00 0.00 C ATOM 754 CG GLN A 51 -3.367 -0.086 11.153 1.00 0.00 C ATOM 755 CD GLN A 51 -3.645 0.227 12.624 1.00 0.00 C ATOM 756 OE1 GLN A 51 -4.650 0.828 12.949 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.792 -0.156 13.533 1.00 0.00 N ATOM 0 H GLN A 51 -5.426 1.713 8.051 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.556 0.486 8.754 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.476 0.286 10.855 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.995 -1.370 10.542 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.727 -0.964 11.072 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.832 0.742 10.689 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.948 -0.660 13.260 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.968 0.049 14.517 1.00 0.00 H new ATOM 766 N LYS A 52 -4.363 -1.134 6.808 1.00 0.00 N ATOM 767 CA LYS A 52 -4.384 -2.326 5.913 1.00 0.00 C ATOM 768 C LYS A 52 -3.394 -2.132 4.761 1.00 0.00 C ATOM 769 O LYS A 52 -3.496 -1.190 4.000 1.00 0.00 O ATOM 770 CB LYS A 52 -5.814 -2.386 5.376 1.00 0.00 C ATOM 771 CG LYS A 52 -6.519 -3.627 5.922 1.00 0.00 C ATOM 772 CD LYS A 52 -7.144 -3.303 7.281 1.00 0.00 C ATOM 773 CE LYS A 52 -6.937 -4.483 8.233 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.080 -5.399 7.959 1.00 0.00 N ATOM 0 H LYS A 52 -4.199 -0.244 6.338 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.100 -3.241 6.432 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.360 -1.489 5.667 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.802 -2.413 4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.289 -3.957 5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.808 -4.447 6.023 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.690 -2.403 7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.208 -3.099 7.164 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.982 -4.976 8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -6.933 -4.156 9.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.010 -6.235 8.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.975 -4.904 8.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.054 -5.698 6.963 1.00 0.00 H new ATOM 788 N PHE A 53 -2.436 -3.008 4.622 1.00 0.00 N ATOM 789 CA PHE A 53 -1.455 -2.847 3.512 1.00 0.00 C ATOM 790 C PHE A 53 -1.341 -4.132 2.687 1.00 0.00 C ATOM 791 O PHE A 53 -1.981 -5.129 2.959 1.00 0.00 O ATOM 792 CB PHE A 53 -0.120 -2.531 4.186 1.00 0.00 C ATOM 793 CG PHE A 53 0.396 -3.760 4.896 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.144 -4.134 6.133 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.414 -4.525 4.316 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.337 -5.274 6.790 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.894 -5.665 4.972 1.00 0.00 C ATOM 798 CZ PHE A 53 1.356 -6.039 6.209 1.00 0.00 C ATOM 0 H PHE A 53 -2.291 -3.820 5.222 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.763 -2.060 2.824 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.604 -2.198 3.442 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.245 -1.714 4.897 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.931 -3.544 6.580 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.830 -4.236 3.362 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.078 -5.563 7.744 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.679 -6.256 4.524 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.727 -6.918 6.715 1.00 0.00 H new ATOM 808 N GLY A 54 -0.517 -4.098 1.681 1.00 0.00 N ATOM 809 CA GLY A 54 -0.312 -5.282 0.804 1.00 0.00 C ATOM 810 C GLY A 54 1.037 -5.120 0.114 1.00 0.00 C ATOM 811 O GLY A 54 1.821 -4.269 0.472 1.00 0.00 O ATOM 0 H GLY A 54 0.036 -3.280 1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.334 -6.201 1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.112 -5.355 0.067 1.00 0.00 H new ATOM 815 N PHE A 55 1.321 -5.913 -0.872 1.00 0.00 N ATOM 816 CA PHE A 55 2.629 -5.762 -1.568 1.00 0.00 C ATOM 817 C PHE A 55 2.432 -4.995 -2.878 1.00 0.00 C ATOM 818 O PHE A 55 1.326 -4.829 -3.350 1.00 0.00 O ATOM 819 CB PHE A 55 3.114 -7.188 -1.835 1.00 0.00 C ATOM 820 CG PHE A 55 3.168 -7.955 -0.535 1.00 0.00 C ATOM 821 CD1 PHE A 55 2.019 -8.589 -0.047 1.00 0.00 C ATOM 822 CD2 PHE A 55 4.368 -8.037 0.181 1.00 0.00 C ATOM 823 CE1 PHE A 55 2.068 -9.301 1.157 1.00 0.00 C ATOM 824 CE2 PHE A 55 4.418 -8.750 1.385 1.00 0.00 C ATOM 825 CZ PHE A 55 3.269 -9.382 1.873 1.00 0.00 C ATOM 0 H PHE A 55 0.715 -6.653 -1.227 1.00 0.00 H new ATOM 0 HA PHE A 55 3.354 -5.203 -0.977 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.444 -7.686 -2.535 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.101 -7.167 -2.298 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.094 -8.529 -0.600 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.256 -7.550 -0.195 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.180 -9.788 1.534 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.344 -8.812 1.937 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.308 -9.932 2.802 1.00 0.00 H new ATOM 835 N CYS A 56 3.495 -4.512 -3.466 1.00 0.00 N ATOM 836 CA CYS A 56 3.352 -3.744 -4.737 1.00 0.00 C ATOM 837 C CYS A 56 4.222 -4.340 -5.855 1.00 0.00 C ATOM 838 O CYS A 56 4.976 -3.627 -6.487 1.00 0.00 O ATOM 839 CB CYS A 56 3.832 -2.336 -4.387 1.00 0.00 C ATOM 840 SG CYS A 56 2.611 -1.121 -4.941 1.00 0.00 S ATOM 0 H CYS A 56 4.450 -4.615 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 56 2.327 -3.764 -5.108 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.983 -2.250 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.794 -2.141 -4.861 1.00 0.00 H new ATOM 845 N PRO A 57 4.085 -5.625 -6.081 1.00 0.00 N ATOM 846 CA PRO A 57 4.865 -6.293 -7.150 1.00 0.00 C ATOM 847 C PRO A 57 4.538 -5.676 -8.514 1.00 0.00 C ATOM 848 O PRO A 57 3.680 -6.153 -9.230 1.00 0.00 O ATOM 849 CB PRO A 57 4.367 -7.740 -7.078 1.00 0.00 C ATOM 850 CG PRO A 57 3.307 -7.844 -5.965 1.00 0.00 C ATOM 851 CD PRO A 57 3.161 -6.474 -5.289 1.00 0.00 C ATOM 0 HA PRO A 57 5.944 -6.201 -7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.940 -8.041 -8.035 1.00 0.00 H new ATOM 0 HB3 PRO A 57 5.198 -8.415 -6.873 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.352 -8.162 -6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.601 -8.596 -5.233 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.135 -6.107 -5.332 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.443 -6.509 -4.237 1.00 0.00 H new