USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00854 (180deg=-0.00854) USER MOD Single : A 2 SER OG : rot 180:sc= -0.112 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -1.4 (180deg=-2.09) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.328 X(o=-0.33,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -3.79! (180deg=-5.35!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -2.41 F(o=-3.7!,f=-2.4) USER MOD Single : A 28 ASN : amide:sc= -5.26! C(o=-5.3!,f=-14!) USER MOD Single : A 35 ASN :FLIP amide:sc= -4.41! C(o=-13!,f=-4.4!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 41 ASN : amide:sc= -6.87! C(o=-6.9!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.178 -7.315 -12.134 1.00 0.00 N ATOM 2 CA GLY A 1 -18.103 -6.296 -11.756 1.00 0.00 C ATOM 3 C GLY A 1 -17.752 -6.100 -10.321 1.00 0.00 C ATOM 4 O GLY A 1 -16.810 -5.408 -9.991 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.298 -7.326 -13.167 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.890 -8.260 -11.809 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.078 -7.053 -11.683 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.189 -6.575 -12.281 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.415 -5.329 -12.151 1.00 0.00 H new ATOM 10 N SER A 2 -18.497 -6.699 -9.432 1.00 0.00 N ATOM 11 CA SER A 2 -18.197 -6.539 -7.981 1.00 0.00 C ATOM 12 C SER A 2 -18.017 -5.055 -7.656 1.00 0.00 C ATOM 13 O SER A 2 -18.197 -4.199 -8.501 1.00 0.00 O ATOM 14 CB SER A 2 -16.912 -7.296 -7.640 1.00 0.00 C ATOM 15 OG SER A 2 -16.534 -6.998 -6.302 1.00 0.00 O ATOM 0 H SER A 2 -19.299 -7.291 -9.647 1.00 0.00 H new ATOM 0 HA SER A 2 -19.023 -6.941 -7.393 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.066 -8.369 -7.757 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.115 -7.012 -8.327 1.00 0.00 H new ATOM 0 HG SER A 2 -15.712 -7.482 -6.079 1.00 0.00 H new ATOM 21 N GLN A 3 -17.662 -4.743 -6.440 1.00 0.00 N ATOM 22 CA GLN A 3 -17.470 -3.313 -6.065 1.00 0.00 C ATOM 23 C GLN A 3 -16.035 -2.891 -6.383 1.00 0.00 C ATOM 24 O GLN A 3 -15.084 -3.496 -5.929 1.00 0.00 O ATOM 25 CB GLN A 3 -17.732 -3.141 -4.566 1.00 0.00 C ATOM 26 CG GLN A 3 -17.664 -1.656 -4.204 1.00 0.00 C ATOM 27 CD GLN A 3 -17.958 -1.481 -2.713 1.00 0.00 C ATOM 28 OE1 GLN A 3 -18.327 -2.422 -2.039 1.00 0.00 O ATOM 29 NE2 GLN A 3 -17.810 -0.305 -2.165 1.00 0.00 N ATOM 0 H GLN A 3 -17.497 -5.415 -5.691 1.00 0.00 H new ATOM 0 HA GLN A 3 -18.165 -2.692 -6.630 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -18.711 -3.545 -4.308 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -16.995 -3.701 -3.990 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -16.677 -1.258 -4.440 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.385 -1.093 -4.796 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -17.500 0.486 -2.730 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -18.004 -0.177 -1.172 1.00 0.00 H new ATOM 38 N ASP A 4 -15.870 -1.856 -7.160 1.00 0.00 N ATOM 39 CA ASP A 4 -14.496 -1.394 -7.506 1.00 0.00 C ATOM 40 C ASP A 4 -13.815 -0.836 -6.256 1.00 0.00 C ATOM 41 O ASP A 4 -14.440 -0.207 -5.425 1.00 0.00 O ATOM 42 CB ASP A 4 -14.579 -0.302 -8.575 1.00 0.00 C ATOM 43 CG ASP A 4 -15.116 -0.900 -9.876 1.00 0.00 C ATOM 44 OD1 ASP A 4 -15.168 -2.115 -9.971 1.00 0.00 O ATOM 45 OD2 ASP A 4 -15.468 -0.132 -10.756 1.00 0.00 O ATOM 0 H ASP A 4 -16.628 -1.310 -7.570 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.916 -2.233 -7.890 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.231 0.504 -8.237 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.594 0.134 -8.742 1.00 0.00 H new ATOM 50 N VAL A 5 -12.536 -1.059 -6.116 1.00 0.00 N ATOM 51 CA VAL A 5 -11.815 -0.540 -4.920 1.00 0.00 C ATOM 52 C VAL A 5 -12.568 -0.949 -3.652 1.00 0.00 C ATOM 53 O VAL A 5 -13.521 -0.310 -3.249 1.00 0.00 O ATOM 54 CB VAL A 5 -11.736 0.986 -4.994 1.00 0.00 C ATOM 55 CG1 VAL A 5 -10.786 1.501 -3.911 1.00 0.00 C ATOM 56 CG2 VAL A 5 -11.211 1.401 -6.371 1.00 0.00 C ATOM 0 H VAL A 5 -11.960 -1.578 -6.779 1.00 0.00 H new ATOM 0 HA VAL A 5 -10.808 -0.956 -4.895 1.00 0.00 H new ATOM 0 HB VAL A 5 -12.728 1.410 -4.838 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.730 2.588 -3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.157 1.204 -2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.793 1.078 -4.067 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.154 2.488 -6.426 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.219 0.977 -6.525 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.886 1.034 -7.144 1.00 0.00 H new ATOM 66 N LYS A 6 -12.151 -2.012 -3.019 1.00 0.00 N ATOM 67 CA LYS A 6 -12.844 -2.462 -1.779 1.00 0.00 C ATOM 68 C LYS A 6 -12.244 -1.740 -0.570 1.00 0.00 C ATOM 69 O LYS A 6 -12.521 -2.074 0.565 1.00 0.00 O ATOM 70 CB LYS A 6 -12.664 -3.972 -1.612 1.00 0.00 C ATOM 71 CG LYS A 6 -13.328 -4.698 -2.785 1.00 0.00 C ATOM 72 CD LYS A 6 -12.961 -6.182 -2.742 1.00 0.00 C ATOM 73 CE LYS A 6 -13.417 -6.782 -1.410 1.00 0.00 C ATOM 74 NZ LYS A 6 -14.736 -6.201 -1.029 1.00 0.00 N ATOM 0 H LYS A 6 -11.360 -2.588 -3.307 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.906 -2.229 -1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.603 -4.220 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.105 -4.300 -0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.410 -4.579 -2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.003 -4.260 -3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.434 -6.709 -3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.884 -6.305 -2.859 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.496 -7.866 -1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.679 -6.576 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.210 -6.831 -0.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.591 -5.268 -0.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.328 -6.098 -1.878 1.00 0.00 H new ATOM 88 N CYS A 7 -11.423 -0.753 -0.804 1.00 0.00 N ATOM 89 CA CYS A 7 -10.805 -0.013 0.333 1.00 0.00 C ATOM 90 C CYS A 7 -11.574 1.290 0.564 1.00 0.00 C ATOM 91 O CYS A 7 -12.221 1.807 -0.325 1.00 0.00 O ATOM 92 CB CYS A 7 -9.345 0.305 0.000 1.00 0.00 C ATOM 93 SG CYS A 7 -8.512 -1.202 -0.558 1.00 0.00 S ATOM 0 H CYS A 7 -11.154 -0.427 -1.732 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.845 -0.625 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.296 1.069 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.840 0.709 0.878 1.00 0.00 H new ATOM 98 N SER A 8 -11.514 1.821 1.755 1.00 0.00 N ATOM 99 CA SER A 8 -12.245 3.088 2.044 1.00 0.00 C ATOM 100 C SER A 8 -11.457 4.272 1.481 1.00 0.00 C ATOM 101 O SER A 8 -10.386 4.112 0.929 1.00 0.00 O ATOM 102 CB SER A 8 -12.402 3.252 3.555 1.00 0.00 C ATOM 103 OG SER A 8 -13.221 2.206 4.060 1.00 0.00 O ATOM 0 H SER A 8 -10.991 1.433 2.540 1.00 0.00 H new ATOM 0 HA SER A 8 -13.230 3.053 1.578 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.425 3.229 4.038 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.848 4.220 3.783 1.00 0.00 H new ATOM 0 HG SER A 8 -13.322 2.308 5.029 1.00 0.00 H new ATOM 109 N LEU A 9 -11.979 5.461 1.615 1.00 0.00 N ATOM 110 CA LEU A 9 -11.258 6.654 1.088 1.00 0.00 C ATOM 111 C LEU A 9 -10.072 6.976 2.000 1.00 0.00 C ATOM 112 O LEU A 9 -10.150 6.845 3.205 1.00 0.00 O ATOM 113 CB LEU A 9 -12.212 7.850 1.051 1.00 0.00 C ATOM 114 CG LEU A 9 -13.513 7.444 0.356 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.437 8.657 0.253 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.199 6.921 -1.047 1.00 0.00 C ATOM 0 H LEU A 9 -12.872 5.657 2.066 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.896 6.446 0.081 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.420 8.194 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.749 8.682 0.521 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.005 6.662 0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.364 8.367 -0.242 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.661 9.030 1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.946 9.440 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.125 6.631 -1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.707 7.703 -1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.541 6.055 -0.974 1.00 0.00 H new ATOM 128 N GLY A 10 -8.974 7.398 1.434 1.00 0.00 N ATOM 129 CA GLY A 10 -7.782 7.721 2.268 1.00 0.00 C ATOM 130 C GLY A 10 -6.873 6.494 2.360 1.00 0.00 C ATOM 131 O GLY A 10 -5.836 6.524 2.992 1.00 0.00 O ATOM 0 H GLY A 10 -8.851 7.533 0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.237 8.558 1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.096 8.029 3.265 1.00 0.00 H new ATOM 135 N TYR A 11 -7.254 5.414 1.735 1.00 0.00 N ATOM 136 CA TYR A 11 -6.409 4.187 1.784 1.00 0.00 C ATOM 137 C TYR A 11 -6.024 3.776 0.361 1.00 0.00 C ATOM 138 O TYR A 11 -6.730 4.055 -0.588 1.00 0.00 O ATOM 139 CB TYR A 11 -7.194 3.054 2.448 1.00 0.00 C ATOM 140 CG TYR A 11 -7.709 3.516 3.790 1.00 0.00 C ATOM 141 CD1 TYR A 11 -8.831 4.352 3.858 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.067 3.110 4.965 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.310 4.782 5.102 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.546 3.539 6.209 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.667 4.375 6.277 1.00 0.00 C ATOM 146 OH TYR A 11 -9.139 4.798 7.502 1.00 0.00 O ATOM 0 H TYR A 11 -8.114 5.328 1.193 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.506 4.390 2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.026 2.752 1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.555 2.180 2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.327 4.665 2.951 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.202 2.466 4.913 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.175 5.427 5.155 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.051 3.225 7.116 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.580 4.424 8.215 1.00 0.00 H new ATOM 156 N PHE A 12 -4.911 3.113 0.206 1.00 0.00 N ATOM 157 CA PHE A 12 -4.483 2.683 -1.154 1.00 0.00 C ATOM 158 C PHE A 12 -3.788 1.323 -1.064 1.00 0.00 C ATOM 159 O PHE A 12 -3.118 1.022 -0.097 1.00 0.00 O ATOM 160 CB PHE A 12 -3.513 3.714 -1.734 1.00 0.00 C ATOM 161 CG PHE A 12 -2.276 3.783 -0.869 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.318 4.455 0.359 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.089 3.176 -1.294 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.172 4.518 1.160 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.057 3.239 -0.493 1.00 0.00 C ATOM 166 CZ PHE A 12 0.016 3.911 0.735 1.00 0.00 C ATOM 0 H PHE A 12 -4.280 2.851 0.963 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.357 2.603 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.242 3.441 -2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.991 4.692 -1.782 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.234 4.924 0.688 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.057 2.658 -2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.204 5.036 2.107 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.972 2.770 -0.822 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.900 3.961 1.354 1.00 0.00 H new ATOM 176 N PRO A 13 -3.953 0.509 -2.072 1.00 0.00 N ATOM 177 CA PRO A 13 -3.329 -0.844 -2.126 1.00 0.00 C ATOM 178 C PRO A 13 -1.820 -0.776 -2.378 1.00 0.00 C ATOM 179 O PRO A 13 -1.336 0.087 -3.083 1.00 0.00 O ATOM 180 CB PRO A 13 -4.044 -1.528 -3.317 1.00 0.00 C ATOM 181 CG PRO A 13 -4.489 -0.400 -4.189 1.00 0.00 C ATOM 182 CD PRO A 13 -4.755 0.794 -3.271 1.00 0.00 C ATOM 0 HA PRO A 13 -3.439 -1.380 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.371 -2.199 -3.850 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.891 -2.126 -2.980 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.724 -0.157 -4.926 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.389 -0.671 -4.741 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.454 1.731 -3.739 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.814 0.884 -3.030 1.00 0.00 H new ATOM 190 N CYS A 14 -1.073 -1.682 -1.807 1.00 0.00 N ATOM 191 CA CYS A 14 0.402 -1.674 -2.021 1.00 0.00 C ATOM 192 C CYS A 14 0.752 -2.576 -3.205 1.00 0.00 C ATOM 193 O CYS A 14 1.134 -3.717 -3.036 1.00 0.00 O ATOM 194 CB CYS A 14 1.103 -2.190 -0.762 1.00 0.00 C ATOM 195 SG CYS A 14 1.384 -0.814 0.380 1.00 0.00 S ATOM 0 H CYS A 14 -1.420 -2.426 -1.202 1.00 0.00 H new ATOM 0 HA CYS A 14 0.732 -0.657 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.494 -2.956 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.052 -2.656 -1.027 1.00 0.00 H new ATOM 200 N GLY A 15 0.624 -2.075 -4.403 1.00 0.00 N ATOM 201 CA GLY A 15 0.951 -2.906 -5.597 1.00 0.00 C ATOM 202 C GLY A 15 -0.183 -3.897 -5.857 1.00 0.00 C ATOM 203 O GLY A 15 -1.342 -3.602 -5.639 1.00 0.00 O ATOM 0 H GLY A 15 0.307 -1.127 -4.607 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.097 -2.268 -6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.886 -3.442 -5.435 1.00 0.00 H new ATOM 207 N ASN A 16 0.139 -5.074 -6.321 1.00 0.00 N ATOM 208 CA ASN A 16 -0.922 -6.083 -6.594 1.00 0.00 C ATOM 209 C ASN A 16 -1.266 -6.822 -5.300 1.00 0.00 C ATOM 210 O ASN A 16 -1.961 -7.819 -5.309 1.00 0.00 O ATOM 211 CB ASN A 16 -0.417 -7.086 -7.634 1.00 0.00 C ATOM 212 CG ASN A 16 -0.018 -6.341 -8.910 1.00 0.00 C ATOM 213 OD1 ASN A 16 1.017 -6.609 -9.486 1.00 0.00 O ATOM 214 ND2 ASN A 16 -0.802 -5.408 -9.379 1.00 0.00 N ATOM 0 H ASN A 16 1.091 -5.380 -6.523 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.812 -5.581 -6.975 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.437 -7.636 -7.239 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.193 -7.818 -7.855 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.545 -4.905 -10.228 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.672 -5.182 -8.896 1.00 0.00 H new ATOM 221 N ILE A 17 -0.787 -6.341 -4.185 1.00 0.00 N ATOM 222 CA ILE A 17 -1.086 -7.016 -2.892 1.00 0.00 C ATOM 223 C ILE A 17 -2.499 -6.643 -2.436 1.00 0.00 C ATOM 224 O ILE A 17 -2.913 -5.507 -2.537 1.00 0.00 O ATOM 225 CB ILE A 17 -0.074 -6.566 -1.836 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.341 -6.891 -2.318 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.345 -7.302 -0.523 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.361 -6.274 -1.359 1.00 0.00 C ATOM 0 H ILE A 17 -0.201 -5.509 -4.115 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.020 -8.096 -3.022 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.168 -5.492 -1.677 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.480 -7.971 -2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.492 -6.503 -3.325 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.376 -6.982 0.229 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.354 -7.074 -0.179 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.250 -8.376 -0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.369 -6.505 -1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.226 -5.193 -1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.215 -6.684 -0.360 1.00 0.00 H new ATOM 240 N THR A 18 -3.241 -7.594 -1.937 1.00 0.00 N ATOM 241 CA THR A 18 -4.625 -7.293 -1.477 1.00 0.00 C ATOM 242 C THR A 18 -4.577 -6.705 -0.064 1.00 0.00 C ATOM 243 O THR A 18 -5.116 -7.265 0.870 1.00 0.00 O ATOM 244 CB THR A 18 -5.450 -8.582 -1.465 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.240 -9.287 -2.680 1.00 0.00 O ATOM 246 CG2 THR A 18 -6.934 -8.239 -1.322 1.00 0.00 C ATOM 0 H THR A 18 -2.948 -8.565 -1.828 1.00 0.00 H new ATOM 0 HA THR A 18 -5.085 -6.573 -2.155 1.00 0.00 H new ATOM 0 HB THR A 18 -5.141 -9.204 -0.625 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.766 -10.114 -2.674 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.521 -9.158 -1.314 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.094 -7.698 -0.390 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.246 -7.617 -2.161 1.00 0.00 H new ATOM 254 N LYS A 19 -3.936 -5.581 0.099 1.00 0.00 N ATOM 255 CA LYS A 19 -3.854 -4.960 1.451 1.00 0.00 C ATOM 256 C LYS A 19 -3.919 -3.437 1.317 1.00 0.00 C ATOM 257 O LYS A 19 -3.156 -2.834 0.587 1.00 0.00 O ATOM 258 CB LYS A 19 -2.534 -5.358 2.115 1.00 0.00 C ATOM 259 CG LYS A 19 -2.546 -4.914 3.579 1.00 0.00 C ATOM 260 CD LYS A 19 -1.165 -5.151 4.196 1.00 0.00 C ATOM 261 CE LYS A 19 -1.268 -5.081 5.720 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.296 -4.071 6.104 1.00 0.00 N ATOM 0 H LYS A 19 -3.466 -5.066 -0.645 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.687 -5.307 2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.394 -6.437 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.697 -4.897 1.591 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.811 -3.859 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.303 -5.469 4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.781 -6.125 3.891 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.460 -4.403 3.834 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.535 -6.058 6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.302 -4.813 6.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.130 -3.761 7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.233 -3.252 5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.243 -4.495 6.031 1.00 0.00 H new ATOM 276 N CYS A 20 -4.825 -2.809 2.014 1.00 0.00 N ATOM 277 CA CYS A 20 -4.940 -1.326 1.922 1.00 0.00 C ATOM 278 C CYS A 20 -4.534 -0.698 3.265 1.00 0.00 C ATOM 279 O CYS A 20 -4.812 -1.223 4.324 1.00 0.00 O ATOM 280 CB CYS A 20 -6.380 -0.947 1.572 1.00 0.00 C ATOM 281 SG CYS A 20 -6.553 -0.835 -0.226 1.00 0.00 S ATOM 0 H CYS A 20 -5.491 -3.258 2.643 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.277 -0.952 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.070 -1.691 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.639 0.006 2.033 1.00 0.00 H new ATOM 286 N LEU A 21 -3.876 0.429 3.220 1.00 0.00 N ATOM 287 CA LEU A 21 -3.451 1.095 4.483 1.00 0.00 C ATOM 288 C LEU A 21 -3.667 2.605 4.358 1.00 0.00 C ATOM 289 O LEU A 21 -3.590 3.164 3.282 1.00 0.00 O ATOM 290 CB LEU A 21 -1.969 0.809 4.736 1.00 0.00 C ATOM 291 CG LEU A 21 -1.784 -0.675 5.061 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.290 -0.998 5.134 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.438 -0.986 6.409 1.00 0.00 C ATOM 0 H LEU A 21 -3.615 0.917 2.363 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.041 0.711 5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.381 1.076 3.858 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.605 1.421 5.561 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.249 -1.279 4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.157 -2.055 5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.178 -0.775 4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.175 -0.395 5.914 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.307 -2.043 6.642 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.972 -0.382 7.188 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.502 -0.755 6.359 1.00 0.00 H new ATOM 305 N PRO A 22 -3.937 3.255 5.456 1.00 0.00 N ATOM 306 CA PRO A 22 -4.166 4.729 5.487 1.00 0.00 C ATOM 307 C PRO A 22 -2.919 5.518 5.078 1.00 0.00 C ATOM 308 O PRO A 22 -1.805 5.054 5.222 1.00 0.00 O ATOM 309 CB PRO A 22 -4.550 5.019 6.956 1.00 0.00 C ATOM 310 CG PRO A 22 -4.042 3.852 7.737 1.00 0.00 C ATOM 311 CD PRO A 22 -4.052 2.652 6.792 1.00 0.00 C ATOM 0 HA PRO A 22 -4.936 5.034 4.778 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.101 5.949 7.303 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.629 5.126 7.066 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.035 4.044 8.108 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.672 3.665 8.607 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.223 1.974 6.997 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.970 2.072 6.891 1.00 0.00 H new ATOM 319 N GLN A 23 -3.098 6.706 4.570 1.00 0.00 N ATOM 320 CA GLN A 23 -1.924 7.521 4.146 1.00 0.00 C ATOM 321 C GLN A 23 -0.977 7.706 5.333 1.00 0.00 C ATOM 322 O GLN A 23 0.192 7.992 5.167 1.00 0.00 O ATOM 323 CB GLN A 23 -2.403 8.889 3.657 1.00 0.00 C ATOM 324 CG GLN A 23 -3.259 8.711 2.401 1.00 0.00 C ATOM 325 CD GLN A 23 -3.779 10.074 1.940 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.800 11.018 2.704 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.204 10.217 0.714 1.00 0.00 N ATOM 0 H GLN A 23 -4.006 7.148 4.430 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.399 7.010 3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.981 9.384 4.437 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.548 9.529 3.440 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.670 8.248 1.609 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.094 8.043 2.609 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.186 9.424 0.072 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.554 11.121 0.398 1.00 0.00 H new ATOM 336 N LEU A 24 -1.471 7.546 6.530 1.00 0.00 N ATOM 337 CA LEU A 24 -0.600 7.725 7.726 1.00 0.00 C ATOM 338 C LEU A 24 0.613 6.800 7.616 1.00 0.00 C ATOM 339 O LEU A 24 1.716 7.160 7.978 1.00 0.00 O ATOM 340 CB LEU A 24 -1.392 7.380 8.989 1.00 0.00 C ATOM 341 CG LEU A 24 -0.898 8.240 10.153 1.00 0.00 C ATOM 342 CD1 LEU A 24 -1.669 7.876 11.422 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.595 7.988 10.375 1.00 0.00 C ATOM 0 H LEU A 24 -2.440 7.299 6.732 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.263 8.760 7.779 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.455 7.552 8.822 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.273 6.323 9.228 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.060 9.292 9.920 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.316 8.490 12.251 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.733 8.055 11.265 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.509 6.824 11.656 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.948 8.601 11.205 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.756 6.935 10.607 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.146 8.248 9.471 1.00 0.00 H new ATOM 355 N LEU A 25 0.420 5.608 7.121 1.00 0.00 N ATOM 356 CA LEU A 25 1.559 4.655 7.006 1.00 0.00 C ATOM 357 C LEU A 25 2.240 4.833 5.647 1.00 0.00 C ATOM 358 O LEU A 25 3.011 3.999 5.214 1.00 0.00 O ATOM 359 CB LEU A 25 1.039 3.221 7.132 1.00 0.00 C ATOM 360 CG LEU A 25 0.155 3.106 8.374 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.256 1.646 8.576 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.934 3.588 9.600 1.00 0.00 C ATOM 0 H LEU A 25 -0.478 5.253 6.791 1.00 0.00 H new ATOM 0 HA LEU A 25 2.278 4.852 7.801 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.471 2.949 6.242 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.875 2.525 7.202 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.736 3.720 8.243 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.886 1.565 9.462 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.810 1.300 7.703 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.635 1.032 8.707 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.305 3.506 10.486 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.825 2.973 9.730 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.228 4.628 9.458 1.00 0.00 H new ATOM 374 N HIS A 26 1.962 5.914 4.970 1.00 0.00 N ATOM 375 CA HIS A 26 2.600 6.145 3.643 1.00 0.00 C ATOM 376 C HIS A 26 3.988 6.754 3.843 1.00 0.00 C ATOM 377 O HIS A 26 4.141 7.782 4.473 1.00 0.00 O ATOM 378 CB HIS A 26 1.736 7.105 2.822 1.00 0.00 C ATOM 379 CG HIS A 26 2.389 7.353 1.490 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.354 6.656 0.307 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 3.210 8.448 1.260 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 3.138 7.307 -0.638 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.632 8.379 -0.017 1.00 0.00 N flip ATOM 0 H HIS A 26 1.322 6.646 5.278 1.00 0.00 H new ATOM 0 HA HIS A 26 2.692 5.196 3.115 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.741 6.683 2.678 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.609 8.046 3.358 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.833 5.794 0.147 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.464 9.216 1.975 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.311 7.008 -1.661 1.00 0.00 H new ATOM 392 N CYS A 27 5.003 6.127 3.314 1.00 0.00 N ATOM 393 CA CYS A 27 6.380 6.673 3.473 1.00 0.00 C ATOM 394 C CYS A 27 6.630 7.008 4.945 1.00 0.00 C ATOM 395 O CYS A 27 7.343 7.937 5.268 1.00 0.00 O ATOM 396 CB CYS A 27 6.526 7.941 2.629 1.00 0.00 C ATOM 397 SG CYS A 27 6.323 7.527 0.879 1.00 0.00 S ATOM 0 H CYS A 27 4.938 5.261 2.779 1.00 0.00 H new ATOM 0 HA CYS A 27 7.106 5.930 3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.781 8.678 2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.504 8.391 2.796 1.00 0.00 H new ATOM 402 N ASN A 28 6.047 6.259 5.839 1.00 0.00 N ATOM 403 CA ASN A 28 6.252 6.534 7.290 1.00 0.00 C ATOM 404 C ASN A 28 7.531 5.841 7.764 1.00 0.00 C ATOM 405 O ASN A 28 7.851 5.842 8.937 1.00 0.00 O ATOM 406 CB ASN A 28 5.058 6.002 8.084 1.00 0.00 C ATOM 407 CG ASN A 28 5.047 4.473 8.028 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.848 3.874 7.339 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.167 3.814 8.730 1.00 0.00 N ATOM 0 H ASN A 28 5.438 5.469 5.629 1.00 0.00 H new ATOM 0 HA ASN A 28 6.342 7.609 7.447 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.118 6.338 9.119 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.129 6.398 7.673 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.151 2.795 8.701 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.495 4.318 9.308 1.00 0.00 H new ATOM 416 N GLY A 29 8.264 5.247 6.863 1.00 0.00 N ATOM 417 CA GLY A 29 9.526 4.562 7.262 1.00 0.00 C ATOM 418 C GLY A 29 9.195 3.299 8.058 1.00 0.00 C ATOM 419 O GLY A 29 9.899 2.929 8.976 1.00 0.00 O ATOM 0 H GLY A 29 8.044 5.206 5.868 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.107 4.304 6.377 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.141 5.232 7.863 1.00 0.00 H new ATOM 423 N VAL A 30 8.126 2.633 7.715 1.00 0.00 N ATOM 424 CA VAL A 30 7.752 1.394 8.453 1.00 0.00 C ATOM 425 C VAL A 30 7.394 0.293 7.453 1.00 0.00 C ATOM 426 O VAL A 30 6.713 0.528 6.474 1.00 0.00 O ATOM 427 CB VAL A 30 6.547 1.680 9.350 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.241 0.448 10.203 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.864 2.865 10.265 1.00 0.00 C ATOM 0 H VAL A 30 7.496 2.893 6.956 1.00 0.00 H new ATOM 0 HA VAL A 30 8.592 1.068 9.066 1.00 0.00 H new ATOM 0 HB VAL A 30 5.682 1.917 8.731 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.382 0.652 10.842 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.017 -0.398 9.553 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.106 0.210 10.822 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.006 3.070 10.905 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.729 2.626 10.883 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.083 3.744 9.659 1.00 0.00 H new ATOM 439 N ASP A 31 7.846 -0.907 7.690 1.00 0.00 N ATOM 440 CA ASP A 31 7.526 -2.023 6.757 1.00 0.00 C ATOM 441 C ASP A 31 6.163 -2.617 7.120 1.00 0.00 C ATOM 442 O ASP A 31 6.032 -3.355 8.076 1.00 0.00 O ATOM 443 CB ASP A 31 8.600 -3.108 6.870 1.00 0.00 C ATOM 444 CG ASP A 31 8.661 -3.618 8.311 1.00 0.00 C ATOM 445 OD1 ASP A 31 8.088 -2.973 9.172 1.00 0.00 O ATOM 446 OD2 ASP A 31 9.280 -4.647 8.528 1.00 0.00 O ATOM 0 H ASP A 31 8.424 -1.163 8.491 1.00 0.00 H new ATOM 0 HA ASP A 31 7.498 -1.644 5.735 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.374 -3.930 6.191 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.569 -2.707 6.574 1.00 0.00 H new ATOM 451 N ASP A 32 5.148 -2.301 6.364 1.00 0.00 N ATOM 452 CA ASP A 32 3.795 -2.844 6.668 1.00 0.00 C ATOM 453 C ASP A 32 3.319 -3.711 5.500 1.00 0.00 C ATOM 454 O ASP A 32 3.018 -4.877 5.662 1.00 0.00 O ATOM 455 CB ASP A 32 2.816 -1.686 6.876 1.00 0.00 C ATOM 456 CG ASP A 32 3.210 -0.516 5.973 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.208 -0.696 4.766 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.509 0.541 6.503 1.00 0.00 O ATOM 0 H ASP A 32 5.197 -1.690 5.549 1.00 0.00 H new ATOM 0 HA ASP A 32 3.841 -3.448 7.574 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.800 -2.009 6.648 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.824 -1.372 7.920 1.00 0.00 H new ATOM 463 N CYS A 33 3.248 -3.150 4.324 1.00 0.00 N ATOM 464 CA CYS A 33 2.790 -3.942 3.148 1.00 0.00 C ATOM 465 C CYS A 33 3.755 -5.108 2.909 1.00 0.00 C ATOM 466 O CYS A 33 3.421 -6.078 2.259 1.00 0.00 O ATOM 467 CB CYS A 33 2.744 -3.041 1.912 1.00 0.00 C ATOM 468 SG CYS A 33 1.560 -1.699 2.188 1.00 0.00 S ATOM 0 H CYS A 33 3.487 -2.178 4.127 1.00 0.00 H new ATOM 0 HA CYS A 33 1.792 -4.337 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.734 -2.631 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.455 -3.621 1.036 1.00 0.00 H new ATOM 473 N GLY A 34 4.948 -5.021 3.432 1.00 0.00 N ATOM 474 CA GLY A 34 5.928 -6.127 3.239 1.00 0.00 C ATOM 475 C GLY A 34 6.800 -5.831 2.017 1.00 0.00 C ATOM 476 O GLY A 34 8.009 -5.941 2.064 1.00 0.00 O ATOM 0 H GLY A 34 5.286 -4.233 3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.552 -6.233 4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.403 -7.073 3.104 1.00 0.00 H new ATOM 480 N ASN A 35 6.196 -5.454 0.923 1.00 0.00 N ATOM 481 CA ASN A 35 6.992 -5.151 -0.300 1.00 0.00 C ATOM 482 C ASN A 35 7.530 -3.721 -0.218 1.00 0.00 C ATOM 483 O ASN A 35 8.160 -3.230 -1.133 1.00 0.00 O ATOM 484 CB ASN A 35 6.101 -5.290 -1.536 1.00 0.00 C ATOM 485 CG ASN A 35 4.964 -4.269 -1.464 1.00 0.00 C ATOM 486 OD1 ASN A 35 4.819 -3.548 -0.386 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 4.200 -4.126 -2.398 1.00 0.00 N flip ATOM 0 H ASN A 35 5.187 -5.343 0.823 1.00 0.00 H new ATOM 0 HA ASN A 35 7.826 -5.849 -0.372 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.689 -5.132 -2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.694 -6.300 -1.592 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.313 -4.690 -3.241 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.445 -3.442 -2.339 1.00 0.00 H new ATOM 494 N GLN A 36 7.286 -3.049 0.874 1.00 0.00 N ATOM 495 CA GLN A 36 7.785 -1.653 1.017 1.00 0.00 C ATOM 496 C GLN A 36 7.372 -0.836 -0.209 1.00 0.00 C ATOM 497 O GLN A 36 8.059 0.078 -0.618 1.00 0.00 O ATOM 498 CB GLN A 36 9.312 -1.665 1.131 1.00 0.00 C ATOM 499 CG GLN A 36 9.723 -2.436 2.388 1.00 0.00 C ATOM 500 CD GLN A 36 11.250 -2.489 2.476 1.00 0.00 C ATOM 501 OE1 GLN A 36 11.935 -2.280 1.495 1.00 0.00 O ATOM 502 NE2 GLN A 36 11.815 -2.762 3.620 1.00 0.00 N ATOM 0 H GLN A 36 6.763 -3.407 1.673 1.00 0.00 H new ATOM 0 HA GLN A 36 7.357 -1.205 1.914 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.750 -2.129 0.247 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.692 -0.644 1.177 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.313 -1.952 3.275 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.314 -3.446 2.358 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.240 -2.938 4.444 1.00 0.00 H new ATOM 0 HE22 GLN A 36 12.832 -2.800 3.690 1.00 0.00 H new ATOM 511 N ALA A 37 6.254 -1.161 -0.799 1.00 0.00 N ATOM 512 CA ALA A 37 5.796 -0.400 -1.996 1.00 0.00 C ATOM 513 C ALA A 37 5.434 1.029 -1.585 1.00 0.00 C ATOM 514 O ALA A 37 5.702 1.976 -2.298 1.00 0.00 O ATOM 515 CB ALA A 37 4.566 -1.085 -2.594 1.00 0.00 C ATOM 0 H ALA A 37 5.639 -1.919 -0.504 1.00 0.00 H new ATOM 0 HA ALA A 37 6.595 -0.373 -2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.230 -0.530 -3.470 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.823 -2.103 -2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.768 -1.111 -1.852 1.00 0.00 H new ATOM 521 N ASP A 38 4.828 1.192 -0.441 1.00 0.00 N ATOM 522 CA ASP A 38 4.453 2.560 0.014 1.00 0.00 C ATOM 523 C ASP A 38 5.720 3.368 0.300 1.00 0.00 C ATOM 524 O ASP A 38 5.743 4.575 0.160 1.00 0.00 O ATOM 525 CB ASP A 38 3.612 2.461 1.289 1.00 0.00 C ATOM 526 CG ASP A 38 4.071 1.255 2.111 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.015 1.405 2.870 1.00 0.00 O ATOM 528 OD2 ASP A 38 3.470 0.202 1.968 1.00 0.00 O ATOM 0 H ASP A 38 4.577 0.437 0.198 1.00 0.00 H new ATOM 0 HA ASP A 38 3.874 3.056 -0.765 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.713 3.374 1.876 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.557 2.361 1.034 1.00 0.00 H new ATOM 533 N GLU A 39 6.775 2.713 0.702 1.00 0.00 N ATOM 534 CA GLU A 39 8.039 3.445 0.996 1.00 0.00 C ATOM 535 C GLU A 39 8.755 3.772 -0.316 1.00 0.00 C ATOM 536 O GLU A 39 9.876 4.242 -0.321 1.00 0.00 O ATOM 537 CB GLU A 39 8.943 2.570 1.866 1.00 0.00 C ATOM 538 CG GLU A 39 8.268 2.320 3.216 1.00 0.00 C ATOM 539 CD GLU A 39 8.086 3.650 3.950 1.00 0.00 C ATOM 540 OE1 GLU A 39 9.064 4.365 4.090 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.972 3.929 4.361 1.00 0.00 O ATOM 0 H GLU A 39 6.816 1.703 0.839 1.00 0.00 H new ATOM 0 HA GLU A 39 7.810 4.370 1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.140 1.622 1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.906 3.059 2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.301 1.839 3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.873 1.641 3.817 1.00 0.00 H new ATOM 548 N ASP A 40 8.118 3.527 -1.428 1.00 0.00 N ATOM 549 CA ASP A 40 8.763 3.827 -2.738 1.00 0.00 C ATOM 550 C ASP A 40 9.022 5.331 -2.845 1.00 0.00 C ATOM 551 O ASP A 40 8.378 6.130 -2.194 1.00 0.00 O ATOM 552 CB ASP A 40 7.839 3.386 -3.874 1.00 0.00 C ATOM 553 CG ASP A 40 6.506 4.128 -3.766 1.00 0.00 C ATOM 554 OD1 ASP A 40 6.428 5.054 -2.975 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.584 3.758 -4.475 1.00 0.00 O ATOM 0 H ASP A 40 7.179 3.132 -1.486 1.00 0.00 H new ATOM 0 HA ASP A 40 9.708 3.289 -2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 40 8.305 3.593 -4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.673 2.310 -3.825 1.00 0.00 H new ATOM 560 N ASN A 41 9.960 5.723 -3.662 1.00 0.00 N ATOM 561 CA ASN A 41 10.258 7.176 -3.813 1.00 0.00 C ATOM 562 C ASN A 41 10.212 7.850 -2.441 1.00 0.00 C ATOM 563 O ASN A 41 9.789 8.982 -2.308 1.00 0.00 O ATOM 564 CB ASN A 41 9.215 7.817 -4.732 1.00 0.00 C ATOM 565 CG ASN A 41 7.834 7.722 -4.082 1.00 0.00 C ATOM 566 OD1 ASN A 41 6.999 6.951 -4.512 1.00 0.00 O ATOM 567 ND2 ASN A 41 7.556 8.479 -3.056 1.00 0.00 N ATOM 0 H ASN A 41 10.533 5.101 -4.232 1.00 0.00 H new ATOM 0 HA ASN A 41 11.250 7.301 -4.246 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.470 8.860 -4.917 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.209 7.314 -5.699 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.638 8.423 -2.615 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.257 9.126 -2.695 1.00 0.00 H new ATOM 574 N CYS A 42 10.643 7.165 -1.417 1.00 0.00 N ATOM 575 CA CYS A 42 10.626 7.767 -0.055 1.00 0.00 C ATOM 576 C CYS A 42 11.830 7.262 0.741 1.00 0.00 C ATOM 577 O CYS A 42 12.419 6.248 0.420 1.00 0.00 O ATOM 578 CB CYS A 42 9.335 7.370 0.663 1.00 0.00 C ATOM 579 SG CYS A 42 7.952 8.323 -0.011 1.00 0.00 S ATOM 0 H CYS A 42 11.007 6.213 -1.466 1.00 0.00 H new ATOM 0 HA CYS A 42 10.675 8.853 -0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.150 6.303 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.430 7.554 1.733 1.00 0.00 H new ATOM 584 N GLY A 43 12.202 7.959 1.781 1.00 0.00 N ATOM 585 CA GLY A 43 13.368 7.518 2.596 1.00 0.00 C ATOM 586 C GLY A 43 12.975 6.300 3.434 1.00 0.00 C ATOM 587 O GLY A 43 12.642 5.284 2.848 1.00 0.00 O ATOM 588 OXT GLY A 43 13.013 6.405 4.650 1.00 0.00 O ATOM 0 H GLY A 43 11.748 8.815 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.207 7.270 1.945 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.698 8.328 3.246 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.085 2.322 5.339 1.00 0.00 CA