USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 267 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 22 ASN : amide:sc= -3.06! C(o=-3.1!,f=-12!) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00459 USER MOD Single : A 10 MET CE :methyl -155:sc= -3.22 (180deg=-6.31!) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.715 (180deg=-2.03!) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.493 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -103:sc= -2.84! (180deg=-6.8!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.577 X(o=-0.58,f=-0.58) USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= -0.0134 (180deg=-0.184) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.159 -24.168 6.437 1.00 0.00 N ATOM 2 CA GLY A 1 -8.509 -23.177 7.275 1.00 0.00 C ATOM 3 C GLY A 1 -8.876 -21.759 6.888 1.00 0.00 C ATOM 4 O GLY A 1 -8.006 -20.898 6.762 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.875 -25.121 6.742 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.191 -24.070 6.521 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.877 -24.024 5.446 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.784 -23.349 8.316 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.428 -23.301 7.207 1.00 0.00 H new ATOM 8 N SER A 2 -10.168 -21.515 6.697 1.00 0.00 N ATOM 9 CA SER A 2 -10.648 -20.192 6.315 1.00 0.00 C ATOM 10 C SER A 2 -10.043 -19.115 7.211 1.00 0.00 C ATOM 11 O SER A 2 -9.924 -19.296 8.423 1.00 0.00 O ATOM 12 CB SER A 2 -12.175 -20.138 6.394 1.00 0.00 C ATOM 13 OG SER A 2 -12.636 -20.568 7.663 1.00 0.00 O ATOM 0 H SER A 2 -10.902 -22.216 6.800 1.00 0.00 H new ATOM 0 HA SER A 2 -10.337 -20.002 5.288 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.516 -19.120 6.206 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.605 -20.768 5.615 1.00 0.00 H new ATOM 0 HG SER A 2 -13.615 -20.522 7.688 1.00 0.00 H new ATOM 19 N SER A 3 -9.663 -17.995 6.606 1.00 0.00 N ATOM 20 CA SER A 3 -9.067 -16.890 7.347 1.00 0.00 C ATOM 21 C SER A 3 -9.704 -15.562 6.948 1.00 0.00 C ATOM 22 O SER A 3 -10.214 -14.827 7.793 1.00 0.00 O ATOM 23 CB SER A 3 -7.558 -16.838 7.100 1.00 0.00 C ATOM 24 OG SER A 3 -6.873 -17.758 7.933 1.00 0.00 O ATOM 0 H SER A 3 -9.757 -17.829 5.604 1.00 0.00 H new ATOM 0 HA SER A 3 -9.249 -17.057 8.409 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.349 -17.064 6.054 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.190 -15.829 7.287 1.00 0.00 H new ATOM 0 HG SER A 3 -5.911 -17.707 7.755 1.00 0.00 H new ATOM 30 N GLY A 4 -9.670 -15.261 5.654 1.00 0.00 N ATOM 31 CA GLY A 4 -10.247 -14.022 5.165 1.00 0.00 C ATOM 32 C GLY A 4 -11.695 -14.183 4.745 1.00 0.00 C ATOM 33 O GLY A 4 -12.014 -15.018 3.899 1.00 0.00 O ATOM 0 H GLY A 4 -9.253 -15.853 4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.180 -13.262 5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.664 -13.663 4.317 1.00 0.00 H new ATOM 37 N SER A 5 -12.574 -13.383 5.340 1.00 0.00 N ATOM 38 CA SER A 5 -13.997 -13.443 5.027 1.00 0.00 C ATOM 39 C SER A 5 -14.270 -12.897 3.629 1.00 0.00 C ATOM 40 O SER A 5 -14.920 -13.549 2.811 1.00 0.00 O ATOM 41 CB SER A 5 -14.802 -12.655 6.061 1.00 0.00 C ATOM 42 OG SER A 5 -14.557 -13.134 7.372 1.00 0.00 O ATOM 0 H SER A 5 -12.326 -12.686 6.042 1.00 0.00 H new ATOM 0 HA SER A 5 -14.306 -14.488 5.056 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.540 -11.599 6.002 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.865 -12.733 5.835 1.00 0.00 H new ATOM 0 HG SER A 5 -15.082 -12.612 8.014 1.00 0.00 H new ATOM 48 N SER A 6 -13.768 -11.696 3.361 1.00 0.00 N ATOM 49 CA SER A 6 -13.959 -11.059 2.064 1.00 0.00 C ATOM 50 C SER A 6 -13.901 -12.088 0.939 1.00 0.00 C ATOM 51 O SER A 6 -14.788 -12.145 0.089 1.00 0.00 O ATOM 52 CB SER A 6 -12.897 -9.980 1.839 1.00 0.00 C ATOM 53 OG SER A 6 -11.595 -10.496 2.052 1.00 0.00 O ATOM 0 H SER A 6 -13.225 -11.144 4.026 1.00 0.00 H new ATOM 0 HA SER A 6 -14.945 -10.594 2.058 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.977 -9.593 0.823 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.075 -9.143 2.514 1.00 0.00 H new ATOM 0 HG SER A 6 -10.934 -9.789 1.901 1.00 0.00 H new ATOM 59 N GLY A 7 -12.848 -12.900 0.942 1.00 0.00 N ATOM 60 CA GLY A 7 -12.692 -13.916 -0.082 1.00 0.00 C ATOM 61 C GLY A 7 -11.466 -13.688 -0.943 1.00 0.00 C ATOM 62 O GLY A 7 -10.433 -14.329 -0.746 1.00 0.00 O ATOM 0 H GLY A 7 -12.100 -12.872 1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.623 -14.896 0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.579 -13.929 -0.715 1.00 0.00 H new ATOM 66 N ARG A 8 -11.579 -12.774 -1.901 1.00 0.00 N ATOM 67 CA ARG A 8 -10.472 -12.466 -2.798 1.00 0.00 C ATOM 68 C ARG A 8 -10.295 -10.957 -2.945 1.00 0.00 C ATOM 69 O ARG A 8 -11.118 -10.284 -3.564 1.00 0.00 O ATOM 70 CB ARG A 8 -10.707 -13.099 -4.170 1.00 0.00 C ATOM 71 CG ARG A 8 -12.062 -12.763 -4.772 1.00 0.00 C ATOM 72 CD ARG A 8 -12.564 -13.879 -5.674 1.00 0.00 C ATOM 73 NE ARG A 8 -12.118 -13.709 -7.054 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.663 -12.842 -7.901 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.668 -12.071 -7.509 1.00 0.00 N ATOM 76 NH2 ARG A 8 -12.203 -12.746 -9.141 1.00 0.00 N ATOM 0 H ARG A 8 -12.426 -12.234 -2.076 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.561 -12.881 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.924 -12.768 -4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.617 -14.182 -4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.783 -12.588 -3.973 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.988 -11.838 -5.343 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.212 -14.838 -5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.653 -13.906 -5.646 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.346 -14.287 -7.386 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.024 -12.143 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.085 -11.406 -8.161 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.430 -13.338 -9.446 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.622 -12.080 -9.790 1.00 0.00 H new ATOM 90 N ALA A 9 -9.217 -10.434 -2.370 1.00 0.00 N ATOM 91 CA ALA A 9 -8.932 -9.006 -2.438 1.00 0.00 C ATOM 92 C ALA A 9 -7.897 -8.704 -3.517 1.00 0.00 C ATOM 93 O ALA A 9 -7.390 -9.612 -4.176 1.00 0.00 O ATOM 94 CB ALA A 9 -8.451 -8.499 -1.087 1.00 0.00 C ATOM 0 H ALA A 9 -8.527 -10.978 -1.852 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.855 -8.488 -2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.242 -7.431 -1.153 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.223 -8.672 -0.337 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.543 -9.030 -0.802 1.00 0.00 H new ATOM 100 N MET A 10 -7.588 -7.423 -3.692 1.00 0.00 N ATOM 101 CA MET A 10 -6.613 -7.002 -4.691 1.00 0.00 C ATOM 102 C MET A 10 -5.203 -7.008 -4.111 1.00 0.00 C ATOM 103 O MET A 10 -5.008 -7.295 -2.929 1.00 0.00 O ATOM 104 CB MET A 10 -6.957 -5.606 -5.214 1.00 0.00 C ATOM 105 CG MET A 10 -6.514 -4.485 -4.288 1.00 0.00 C ATOM 106 SD MET A 10 -4.834 -3.925 -4.629 1.00 0.00 S ATOM 107 CE MET A 10 -4.155 -3.862 -2.972 1.00 0.00 C ATOM 0 H MET A 10 -7.999 -6.659 -3.155 1.00 0.00 H new ATOM 0 HA MET A 10 -6.649 -7.711 -5.518 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.490 -5.467 -6.189 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.035 -5.538 -5.364 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.200 -3.644 -4.388 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.576 -4.827 -3.255 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.332 -3.148 -2.943 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.931 -3.550 -2.273 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.789 -4.850 -2.691 1.00 0.00 H new ATOM 117 N LYS A 11 -4.222 -6.690 -4.948 1.00 0.00 N ATOM 118 CA LYS A 11 -2.829 -6.657 -4.519 1.00 0.00 C ATOM 119 C LYS A 11 -2.177 -5.329 -4.887 1.00 0.00 C ATOM 120 O LYS A 11 -2.295 -4.861 -6.020 1.00 0.00 O ATOM 121 CB LYS A 11 -2.051 -7.813 -5.153 1.00 0.00 C ATOM 122 CG LYS A 11 -0.767 -8.157 -4.417 1.00 0.00 C ATOM 123 CD LYS A 11 -0.154 -9.446 -4.940 1.00 0.00 C ATOM 124 CE LYS A 11 1.254 -9.651 -4.402 1.00 0.00 C ATOM 125 NZ LYS A 11 1.246 -10.282 -3.054 1.00 0.00 N ATOM 0 H LYS A 11 -4.366 -6.451 -5.929 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.807 -6.764 -3.434 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.690 -8.696 -5.185 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.811 -7.556 -6.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.053 -7.341 -4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.973 -8.257 -3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.781 -10.291 -4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.129 -9.422 -6.029 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.819 -10.277 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.766 -8.690 -4.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.175 -10.710 -2.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.045 -9.559 -2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.512 -11.018 -3.020 1.00 0.00 H new ATOM 139 N CYS A 12 -1.487 -4.726 -3.925 1.00 0.00 N ATOM 140 CA CYS A 12 -0.815 -3.451 -4.148 1.00 0.00 C ATOM 141 C CYS A 12 0.260 -3.584 -5.223 1.00 0.00 C ATOM 142 O CYS A 12 1.061 -4.520 -5.223 1.00 0.00 O ATOM 143 CB CYS A 12 -0.190 -2.946 -2.846 1.00 0.00 C ATOM 144 SG CYS A 12 0.428 -1.234 -2.934 1.00 0.00 S ATOM 0 H CYS A 12 -1.378 -5.100 -2.982 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.559 -2.731 -4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.931 -3.013 -2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.634 -3.605 -2.571 1.00 0.00 H new ATOM 149 N PRO A 13 0.280 -2.626 -6.161 1.00 0.00 N ATOM 150 CA PRO A 13 1.252 -2.613 -7.259 1.00 0.00 C ATOM 151 C PRO A 13 2.666 -2.308 -6.777 1.00 0.00 C ATOM 152 O PRO A 13 3.638 -2.514 -7.504 1.00 0.00 O ATOM 153 CB PRO A 13 0.744 -1.493 -8.169 1.00 0.00 C ATOM 154 CG PRO A 13 -0.028 -0.593 -7.268 1.00 0.00 C ATOM 155 CD PRO A 13 -0.644 -1.482 -6.223 1.00 0.00 C ATOM 0 HA PRO A 13 1.323 -3.582 -7.752 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.570 -0.964 -8.644 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.116 -1.887 -8.968 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.622 0.153 -6.811 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.795 -0.052 -7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.722 -0.976 -5.261 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.651 -1.793 -6.503 1.00 0.00 H new ATOM 163 N TYR A 14 2.774 -1.816 -5.548 1.00 0.00 N ATOM 164 CA TYR A 14 4.070 -1.480 -4.970 1.00 0.00 C ATOM 165 C TYR A 14 4.566 -2.598 -4.058 1.00 0.00 C ATOM 166 O TYR A 14 5.659 -3.132 -4.250 1.00 0.00 O ATOM 167 CB TYR A 14 3.978 -0.170 -4.185 1.00 0.00 C ATOM 168 CG TYR A 14 4.007 1.063 -5.060 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.855 1.520 -5.689 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.186 1.771 -5.258 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.877 2.646 -6.489 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.217 2.898 -6.056 1.00 0.00 C ATOM 173 CZ TYR A 14 4.060 3.331 -6.669 1.00 0.00 C ATOM 174 OH TYR A 14 4.087 4.453 -7.466 1.00 0.00 O ATOM 0 H TYR A 14 1.980 -1.641 -4.933 1.00 0.00 H new ATOM 0 HA TYR A 14 4.782 -1.358 -5.786 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.057 -0.170 -3.601 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.805 -0.122 -3.476 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.927 0.986 -5.550 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.094 1.434 -4.780 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.973 2.988 -6.971 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.142 3.437 -6.199 1.00 0.00 H new ATOM 0 HH TYR A 14 3.214 4.898 -7.434 1.00 0.00 H new ATOM 184 N CYS A 15 3.754 -2.948 -3.066 1.00 0.00 N ATOM 185 CA CYS A 15 4.108 -4.002 -2.123 1.00 0.00 C ATOM 186 C CYS A 15 3.129 -5.168 -2.219 1.00 0.00 C ATOM 187 O CYS A 15 2.177 -5.131 -2.999 1.00 0.00 O ATOM 188 CB CYS A 15 4.126 -3.453 -0.695 1.00 0.00 C ATOM 189 SG CYS A 15 2.482 -3.007 -0.050 1.00 0.00 S ATOM 0 H CYS A 15 2.846 -2.517 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 15 5.104 -4.364 -2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.573 -4.198 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.768 -2.573 -0.663 1.00 0.00 H new ATOM 194 N ASP A 16 3.370 -6.203 -1.421 1.00 0.00 N ATOM 195 CA ASP A 16 2.509 -7.380 -1.415 1.00 0.00 C ATOM 196 C ASP A 16 1.558 -7.351 -0.222 1.00 0.00 C ATOM 197 O ASP A 16 1.776 -8.038 0.776 1.00 0.00 O ATOM 198 CB ASP A 16 3.354 -8.655 -1.378 1.00 0.00 C ATOM 199 CG ASP A 16 3.981 -8.972 -2.721 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.156 -8.036 -3.531 1.00 0.00 O ATOM 201 OD2 ASP A 16 4.298 -10.155 -2.963 1.00 0.00 O ATOM 0 H ASP A 16 4.154 -6.251 -0.770 1.00 0.00 H new ATOM 0 HA ASP A 16 1.916 -7.372 -2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.139 -8.545 -0.630 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.730 -9.492 -1.065 1.00 0.00 H new ATOM 206 N PHE A 17 0.503 -6.550 -0.333 1.00 0.00 N ATOM 207 CA PHE A 17 -0.481 -6.430 0.737 1.00 0.00 C ATOM 208 C PHE A 17 -1.870 -6.152 0.169 1.00 0.00 C ATOM 209 O PHE A 17 -2.094 -5.130 -0.479 1.00 0.00 O ATOM 210 CB PHE A 17 -0.080 -5.314 1.704 1.00 0.00 C ATOM 211 CG PHE A 17 -0.617 -5.503 3.093 1.00 0.00 C ATOM 212 CD1 PHE A 17 -0.248 -6.603 3.850 1.00 0.00 C ATOM 213 CD2 PHE A 17 -1.493 -4.581 3.643 1.00 0.00 C ATOM 214 CE1 PHE A 17 -0.740 -6.780 5.129 1.00 0.00 C ATOM 215 CE2 PHE A 17 -1.989 -4.752 4.922 1.00 0.00 C ATOM 216 CZ PHE A 17 -1.613 -5.854 5.665 1.00 0.00 C ATOM 0 H PHE A 17 0.308 -5.975 -1.152 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.511 -7.376 1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.008 -5.256 1.748 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.434 -4.360 1.313 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.433 -7.331 3.435 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.792 -3.719 3.066 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.442 -7.641 5.709 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.670 -4.025 5.340 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.001 -5.991 6.663 1.00 0.00 H new ATOM 226 N TYR A 18 -2.798 -7.070 0.417 1.00 0.00 N ATOM 227 CA TYR A 18 -4.164 -6.926 -0.071 1.00 0.00 C ATOM 228 C TYR A 18 -4.959 -5.966 0.809 1.00 0.00 C ATOM 229 O TYR A 18 -4.856 -6.000 2.036 1.00 0.00 O ATOM 230 CB TYR A 18 -4.858 -8.289 -0.114 1.00 0.00 C ATOM 231 CG TYR A 18 -4.384 -9.173 -1.245 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.029 -9.405 -1.450 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.290 -9.777 -2.108 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.591 -10.212 -2.482 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.861 -10.587 -3.142 1.00 0.00 C ATOM 236 CZ TYR A 18 -3.511 -10.801 -3.325 1.00 0.00 C ATOM 237 OH TYR A 18 -3.079 -11.606 -4.354 1.00 0.00 O ATOM 0 H TYR A 18 -2.629 -7.921 0.953 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.121 -6.515 -1.079 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.691 -8.803 0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.933 -8.137 -0.208 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.306 -8.947 -0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.348 -9.611 -1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.534 -10.381 -2.628 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.579 -11.050 -3.803 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.852 -11.943 -4.853 1.00 0.00 H new ATOM 247 N PHE A 19 -5.752 -5.110 0.174 1.00 0.00 N ATOM 248 CA PHE A 19 -6.565 -4.140 0.897 1.00 0.00 C ATOM 249 C PHE A 19 -8.050 -4.360 0.620 1.00 0.00 C ATOM 250 O PHE A 19 -8.419 -5.045 -0.333 1.00 0.00 O ATOM 251 CB PHE A 19 -6.168 -2.715 0.503 1.00 0.00 C ATOM 252 CG PHE A 19 -5.038 -2.161 1.323 1.00 0.00 C ATOM 253 CD1 PHE A 19 -5.281 -1.573 2.554 1.00 0.00 C ATOM 254 CD2 PHE A 19 -3.733 -2.227 0.863 1.00 0.00 C ATOM 255 CE1 PHE A 19 -4.244 -1.061 3.310 1.00 0.00 C ATOM 256 CE2 PHE A 19 -2.691 -1.717 1.614 1.00 0.00 C ATOM 257 CZ PHE A 19 -2.947 -1.134 2.840 1.00 0.00 C ATOM 0 H PHE A 19 -5.849 -5.068 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.387 -4.278 1.963 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.883 -2.703 -0.549 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.035 -2.063 0.606 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.293 -1.514 2.927 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.527 -2.683 -0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.447 -0.604 4.267 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.678 -1.774 1.243 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.135 -0.736 3.430 1.00 0.00 H new ATOM 267 N MET A 20 -8.895 -3.775 1.462 1.00 0.00 N ATOM 268 CA MET A 20 -10.340 -3.907 1.308 1.00 0.00 C ATOM 269 C MET A 20 -10.756 -3.667 -0.139 1.00 0.00 C ATOM 270 O MET A 20 -10.184 -2.822 -0.829 1.00 0.00 O ATOM 271 CB MET A 20 -11.064 -2.923 2.230 1.00 0.00 C ATOM 272 CG MET A 20 -12.521 -3.281 2.476 1.00 0.00 C ATOM 273 SD MET A 20 -13.365 -2.076 3.517 1.00 0.00 S ATOM 274 CE MET A 20 -14.145 -1.044 2.277 1.00 0.00 C ATOM 0 H MET A 20 -8.605 -3.206 2.257 1.00 0.00 H new ATOM 0 HA MET A 20 -10.619 -4.924 1.583 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.542 -2.882 3.186 1.00 0.00 H new ATOM 0 HB3 MET A 20 -11.012 -1.925 1.795 1.00 0.00 H new ATOM 0 HG2 MET A 20 -13.039 -3.356 1.520 1.00 0.00 H new ATOM 0 HG3 MET A 20 -12.576 -4.263 2.946 1.00 0.00 H new ATOM 0 HE1 MET A 20 -13.583 -0.116 2.170 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.161 -1.571 1.323 1.00 0.00 H new ATOM 0 HE3 MET A 20 -15.166 -0.817 2.583 1.00 0.00 H new ATOM 284 N LYS A 21 -11.756 -4.414 -0.594 1.00 0.00 N ATOM 285 CA LYS A 21 -12.251 -4.283 -1.960 1.00 0.00 C ATOM 286 C LYS A 21 -12.359 -2.815 -2.360 1.00 0.00 C ATOM 287 O LYS A 21 -12.335 -2.482 -3.544 1.00 0.00 O ATOM 288 CB LYS A 21 -13.615 -4.962 -2.097 1.00 0.00 C ATOM 289 CG LYS A 21 -14.618 -4.531 -1.042 1.00 0.00 C ATOM 290 CD LYS A 21 -14.568 -5.436 0.178 1.00 0.00 C ATOM 291 CE LYS A 21 -15.926 -5.533 0.856 1.00 0.00 C ATOM 292 NZ LYS A 21 -16.820 -6.508 0.171 1.00 0.00 N ATOM 0 H LYS A 21 -12.240 -5.117 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.541 -4.772 -2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.022 -4.744 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.481 -6.042 -2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.413 -3.503 -0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.622 -4.545 -1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.237 -6.431 -0.119 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.833 -5.053 0.886 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.792 -5.831 1.896 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.399 -4.551 0.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.735 -6.545 0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.969 -6.210 -0.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.381 -7.451 0.185 1.00 0.00 H new ATOM 306 N ASN A 22 -12.477 -1.942 -1.365 1.00 0.00 N ATOM 307 CA ASN A 22 -12.588 -0.509 -1.614 1.00 0.00 C ATOM 308 C ASN A 22 -11.316 0.031 -2.260 1.00 0.00 C ATOM 309 O ASN A 22 -10.209 -0.381 -1.915 1.00 0.00 O ATOM 310 CB ASN A 22 -12.866 0.236 -0.307 1.00 0.00 C ATOM 311 CG ASN A 22 -12.800 1.742 -0.475 1.00 0.00 C ATOM 312 OD1 ASN A 22 -12.806 2.254 -1.595 1.00 0.00 O ATOM 313 ND2 ASN A 22 -12.735 2.460 0.640 1.00 0.00 N ATOM 0 H ASN A 22 -12.498 -2.202 -0.379 1.00 0.00 H new ATOM 0 HA ASN A 22 -13.419 -0.348 -2.300 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -13.852 -0.043 0.064 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.142 -0.075 0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.687 3.478 0.589 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.733 1.994 1.547 1.00 0.00 H new ATOM 320 N GLY A 23 -11.483 0.957 -3.199 1.00 0.00 N ATOM 321 CA GLY A 23 -10.340 1.539 -3.878 1.00 0.00 C ATOM 322 C GLY A 23 -9.859 2.814 -3.215 1.00 0.00 C ATOM 323 O GLY A 23 -8.656 3.033 -3.073 1.00 0.00 O ATOM 0 H GLY A 23 -12.389 1.315 -3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.526 0.814 -3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.605 1.750 -4.914 1.00 0.00 H new ATOM 327 N SER A 24 -10.801 3.660 -2.809 1.00 0.00 N ATOM 328 CA SER A 24 -10.467 4.923 -2.162 1.00 0.00 C ATOM 329 C SER A 24 -9.243 4.767 -1.264 1.00 0.00 C ATOM 330 O SER A 24 -8.219 5.418 -1.473 1.00 0.00 O ATOM 331 CB SER A 24 -11.654 5.430 -1.341 1.00 0.00 C ATOM 332 OG SER A 24 -12.823 5.521 -2.137 1.00 0.00 O ATOM 0 H SER A 24 -11.801 3.493 -2.917 1.00 0.00 H new ATOM 0 HA SER A 24 -10.235 5.650 -2.940 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.833 4.758 -0.502 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.419 6.408 -0.922 1.00 0.00 H new ATOM 0 HG SER A 24 -13.568 5.846 -1.589 1.00 0.00 H new ATOM 338 N ASP A 25 -9.357 3.899 -0.265 1.00 0.00 N ATOM 339 CA ASP A 25 -8.261 3.655 0.665 1.00 0.00 C ATOM 340 C ASP A 25 -7.003 3.221 -0.080 1.00 0.00 C ATOM 341 O ASP A 25 -5.922 3.774 0.130 1.00 0.00 O ATOM 342 CB ASP A 25 -8.658 2.588 1.686 1.00 0.00 C ATOM 343 CG ASP A 25 -9.600 1.552 1.104 1.00 0.00 C ATOM 344 OD1 ASP A 25 -9.579 1.359 -0.129 1.00 0.00 O ATOM 345 OD2 ASP A 25 -10.358 0.935 1.882 1.00 0.00 O ATOM 0 H ASP A 25 -10.198 3.352 -0.078 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.048 4.587 1.189 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.761 2.092 2.056 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.133 3.067 2.542 1.00 0.00 H new ATOM 350 N LEU A 26 -7.150 2.228 -0.950 1.00 0.00 N ATOM 351 CA LEU A 26 -6.025 1.718 -1.726 1.00 0.00 C ATOM 352 C LEU A 26 -5.270 2.857 -2.404 1.00 0.00 C ATOM 353 O LEU A 26 -4.040 2.888 -2.398 1.00 0.00 O ATOM 354 CB LEU A 26 -6.515 0.719 -2.776 1.00 0.00 C ATOM 355 CG LEU A 26 -5.515 0.353 -3.873 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.376 -0.478 -3.301 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.210 -0.395 -5.001 1.00 0.00 C ATOM 0 H LEU A 26 -8.037 1.760 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.344 1.212 -1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.815 -0.196 -2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.408 1.128 -3.248 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.097 1.274 -4.279 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.674 -0.729 -4.096 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.861 0.094 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.776 -1.394 -2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.483 -0.647 -5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.656 -1.309 -4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.990 0.235 -5.429 1.00 0.00 H new ATOM 369 N GLN A 27 -6.016 3.791 -2.985 1.00 0.00 N ATOM 370 CA GLN A 27 -5.417 4.932 -3.666 1.00 0.00 C ATOM 371 C GLN A 27 -4.463 5.679 -2.739 1.00 0.00 C ATOM 372 O GLN A 27 -3.377 6.088 -3.149 1.00 0.00 O ATOM 373 CB GLN A 27 -6.505 5.882 -4.170 1.00 0.00 C ATOM 374 CG GLN A 27 -5.966 7.203 -4.692 1.00 0.00 C ATOM 375 CD GLN A 27 -5.620 7.151 -6.166 1.00 0.00 C ATOM 376 OE1 GLN A 27 -4.501 6.798 -6.541 1.00 0.00 O ATOM 377 NE2 GLN A 27 -6.580 7.503 -7.013 1.00 0.00 N ATOM 0 H GLN A 27 -7.036 3.780 -2.998 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.849 4.557 -4.518 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.066 5.389 -4.964 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.206 6.080 -3.359 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.707 7.985 -4.524 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.078 7.478 -4.124 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.493 7.789 -6.659 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.405 7.487 -8.018 1.00 0.00 H new ATOM 386 N ARG A 28 -4.877 5.855 -1.488 1.00 0.00 N ATOM 387 CA ARG A 28 -4.061 6.554 -0.504 1.00 0.00 C ATOM 388 C ARG A 28 -2.823 5.737 -0.145 1.00 0.00 C ATOM 389 O ARG A 28 -1.703 6.249 -0.154 1.00 0.00 O ATOM 390 CB ARG A 28 -4.878 6.842 0.756 1.00 0.00 C ATOM 391 CG ARG A 28 -4.045 7.362 1.917 1.00 0.00 C ATOM 392 CD ARG A 28 -4.742 7.132 3.249 1.00 0.00 C ATOM 393 NE ARG A 28 -5.609 8.250 3.613 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.555 8.174 4.543 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.754 7.039 5.199 1.00 0.00 N ATOM 396 NH2 ARG A 28 -7.303 9.234 4.818 1.00 0.00 N ATOM 0 H ARG A 28 -5.773 5.523 -1.133 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.738 7.498 -0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.651 7.573 0.518 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.387 5.929 1.065 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.075 6.865 1.922 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.856 8.427 1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.333 6.217 3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.995 6.984 4.029 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.481 9.137 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.180 6.222 4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.481 6.983 5.913 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.152 10.109 4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.029 9.175 5.532 1.00 0.00 H new ATOM 410 N HIS A 29 -3.033 4.463 0.171 1.00 0.00 N ATOM 411 CA HIS A 29 -1.934 3.574 0.533 1.00 0.00 C ATOM 412 C HIS A 29 -0.865 3.561 -0.555 1.00 0.00 C ATOM 413 O HIS A 29 0.331 3.533 -0.262 1.00 0.00 O ATOM 414 CB HIS A 29 -2.455 2.156 0.770 1.00 0.00 C ATOM 415 CG HIS A 29 -1.369 1.130 0.877 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.895 0.658 2.082 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.665 0.483 -0.082 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.055 -0.233 1.861 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.213 -0.358 0.556 1.00 0.00 N ATOM 0 H HIS A 29 -3.953 4.023 0.184 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.485 3.947 1.454 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.047 2.143 1.685 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.124 1.882 -0.046 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.226 0.951 3.001 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.774 0.606 -1.149 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.608 -0.768 2.619 1.00 0.00 H new ATOM 427 N ILE A 30 -1.303 3.581 -1.809 1.00 0.00 N ATOM 428 CA ILE A 30 -0.383 3.572 -2.939 1.00 0.00 C ATOM 429 C ILE A 30 0.422 4.866 -3.003 1.00 0.00 C ATOM 430 O ILE A 30 1.653 4.844 -2.982 1.00 0.00 O ATOM 431 CB ILE A 30 -1.130 3.379 -4.272 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.732 1.974 -4.346 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.193 3.622 -5.445 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.397 1.671 -5.670 1.00 0.00 C ATOM 0 H ILE A 30 -2.289 3.604 -2.068 1.00 0.00 H new ATOM 0 HA ILE A 30 0.295 2.732 -2.787 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.941 4.105 -4.325 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.946 1.241 -4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.464 1.858 -3.546 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.736 3.482 -6.380 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.192 4.641 -5.398 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.638 2.918 -5.399 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.801 0.659 -5.651 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.206 2.381 -5.842 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.664 1.754 -6.473 1.00 0.00 H new ATOM 446 N TRP A 31 -0.281 5.990 -3.079 1.00 0.00 N ATOM 447 CA TRP A 31 0.369 7.294 -3.145 1.00 0.00 C ATOM 448 C TRP A 31 1.503 7.389 -2.130 1.00 0.00 C ATOM 449 O TRP A 31 2.568 7.930 -2.425 1.00 0.00 O ATOM 450 CB TRP A 31 -0.650 8.407 -2.894 1.00 0.00 C ATOM 451 CG TRP A 31 -1.333 8.879 -4.142 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.782 8.989 -5.387 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.694 9.305 -4.265 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.718 9.459 -6.276 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.900 9.660 -5.613 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.760 9.420 -3.368 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.127 10.121 -6.082 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.977 9.879 -3.835 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.153 10.224 -5.182 1.00 0.00 C ATOM 0 H TRP A 31 -1.300 6.025 -3.096 1.00 0.00 H new ATOM 0 HA TRP A 31 0.789 7.413 -4.144 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.402 8.050 -2.190 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.147 9.251 -2.422 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.240 8.743 -5.636 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.559 9.631 -7.269 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.635 9.155 -2.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.264 10.388 -7.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.807 9.973 -3.150 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.117 10.578 -5.516 1.00 0.00 H new ATOM 470 N ALA A 32 1.268 6.858 -0.934 1.00 0.00 N ATOM 471 CA ALA A 32 2.271 6.881 0.122 1.00 0.00 C ATOM 472 C ALA A 32 3.604 6.331 -0.374 1.00 0.00 C ATOM 473 O ALA A 32 4.657 6.926 -0.144 1.00 0.00 O ATOM 474 CB ALA A 32 1.787 6.089 1.327 1.00 0.00 C ATOM 0 H ALA A 32 0.391 6.407 -0.673 1.00 0.00 H new ATOM 0 HA ALA A 32 2.424 7.918 0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.547 6.115 2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.863 6.528 1.704 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.604 5.055 1.033 1.00 0.00 H new ATOM 480 N HIS A 33 3.551 5.191 -1.056 1.00 0.00 N ATOM 481 CA HIS A 33 4.756 4.560 -1.584 1.00 0.00 C ATOM 482 C HIS A 33 5.615 5.574 -2.334 1.00 0.00 C ATOM 483 O HIS A 33 6.827 5.641 -2.135 1.00 0.00 O ATOM 484 CB HIS A 33 4.385 3.403 -2.512 1.00 0.00 C ATOM 485 CG HIS A 33 4.041 2.139 -1.785 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.957 1.425 -1.043 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.871 1.465 -1.688 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.367 0.364 -0.522 1.00 0.00 C ATOM 489 NE2 HIS A 33 3.100 0.365 -0.898 1.00 0.00 N ATOM 0 H HIS A 33 2.688 4.686 -1.256 1.00 0.00 H new ATOM 0 HA HIS A 33 5.332 4.172 -0.744 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.537 3.700 -3.129 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.218 3.209 -3.188 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.937 1.676 -0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.933 1.741 -2.146 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.840 -0.378 0.105 1.00 0.00 H new ATOM 497 N GLU A 34 4.978 6.359 -3.197 1.00 0.00 N ATOM 498 CA GLU A 34 5.686 7.368 -3.978 1.00 0.00 C ATOM 499 C GLU A 34 6.343 8.399 -3.065 1.00 0.00 C ATOM 500 O GLU A 34 7.493 8.783 -3.271 1.00 0.00 O ATOM 501 CB GLU A 34 4.725 8.063 -4.944 1.00 0.00 C ATOM 502 CG GLU A 34 4.008 7.108 -5.883 1.00 0.00 C ATOM 503 CD GLU A 34 3.584 7.771 -7.179 1.00 0.00 C ATOM 504 OE1 GLU A 34 4.432 8.436 -7.810 1.00 0.00 O ATOM 505 OE2 GLU A 34 2.404 7.625 -7.562 1.00 0.00 O ATOM 0 H GLU A 34 3.974 6.316 -3.373 1.00 0.00 H new ATOM 0 HA GLU A 34 6.466 6.867 -4.551 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.984 8.618 -4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.281 8.791 -5.535 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.662 6.266 -6.108 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.129 6.704 -5.382 1.00 0.00 H new ATOM 512 N GLY A 35 5.601 8.845 -2.055 1.00 0.00 N ATOM 513 CA GLY A 35 6.127 9.829 -1.127 1.00 0.00 C ATOM 514 C GLY A 35 5.050 10.743 -0.579 1.00 0.00 C ATOM 515 O GLY A 35 5.145 11.219 0.552 1.00 0.00 O ATOM 0 H GLY A 35 4.646 8.542 -1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.620 9.317 -0.300 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.887 10.428 -1.629 1.00 0.00 H new ATOM 519 N VAL A 36 4.021 10.992 -1.384 1.00 0.00 N ATOM 520 CA VAL A 36 2.921 11.856 -0.974 1.00 0.00 C ATOM 521 C VAL A 36 2.633 11.710 0.516 1.00 0.00 C ATOM 522 O VAL A 36 2.612 10.600 1.050 1.00 0.00 O ATOM 523 CB VAL A 36 1.638 11.546 -1.767 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.493 12.430 -1.297 1.00 0.00 C ATOM 525 CG2 VAL A 36 1.879 11.719 -3.259 1.00 0.00 C ATOM 0 H VAL A 36 3.927 10.607 -2.324 1.00 0.00 H new ATOM 0 HA VAL A 36 3.229 12.881 -1.182 1.00 0.00 H new ATOM 0 HB VAL A 36 1.361 10.507 -1.585 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.405 12.197 -1.869 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.306 12.251 -0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.757 13.477 -1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.962 11.496 -3.804 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.181 12.746 -3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.667 11.039 -3.582 1.00 0.00 H new ATOM 535 N LYS A 37 2.411 12.837 1.184 1.00 0.00 N ATOM 536 CA LYS A 37 2.122 12.836 2.613 1.00 0.00 C ATOM 537 C LYS A 37 0.836 12.069 2.907 1.00 0.00 C ATOM 538 O LYS A 37 0.880 11.077 3.632 1.00 0.00 O ATOM 539 CB LYS A 37 2.002 14.271 3.131 1.00 0.00 C ATOM 540 CG LYS A 37 0.945 15.091 2.412 1.00 0.00 C ATOM 541 CD LYS A 37 0.569 16.332 3.204 1.00 0.00 C ATOM 542 CE LYS A 37 1.615 17.426 3.058 1.00 0.00 C ATOM 543 NZ LYS A 37 1.598 18.031 1.697 1.00 0.00 N ATOM 0 H LYS A 37 2.426 13.764 0.758 1.00 0.00 H new ATOM 0 HA LYS A 37 2.946 12.339 3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.768 14.246 4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.967 14.767 3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.316 15.384 1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.058 14.480 2.249 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.397 16.703 2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.457 16.073 4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.436 18.202 3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.603 17.013 3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.117 18.932 1.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.051 17.382 1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.614 18.202 1.405 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.584 -1.044 -0.875 1.00 0.00 ZN