USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 321 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) 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 51:sc= 0.745 USER MOD Single : A 6 SER OG : rot 49:sc= 0.486 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0.263 X(o=0.26,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.348 K(o=-0.35,f=-3.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0658 X(o=-0.066,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -40:sc= 0.0421 USER MOD Single : A 39 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00396) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 35:sc= 0.956 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.558 -28.235 -13.130 1.00 0.00 N ATOM 2 CA GLY A 1 4.152 -26.929 -12.913 1.00 0.00 C ATOM 3 C GLY A 1 4.586 -26.721 -11.476 1.00 0.00 C ATOM 4 O GLY A 1 3.821 -26.980 -10.546 1.00 0.00 O ATOM 0 H1 GLY A 1 3.278 -28.328 -14.127 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.250 -28.975 -12.894 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.719 -28.340 -12.524 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.014 -26.812 -13.570 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.434 -26.156 -13.188 1.00 0.00 H new ATOM 8 N SER A 2 5.816 -26.254 -11.292 1.00 0.00 N ATOM 9 CA SER A 2 6.352 -26.016 -9.957 1.00 0.00 C ATOM 10 C SER A 2 5.938 -24.642 -9.441 1.00 0.00 C ATOM 11 O SER A 2 6.737 -23.925 -8.840 1.00 0.00 O ATOM 12 CB SER A 2 7.878 -26.130 -9.969 1.00 0.00 C ATOM 13 OG SER A 2 8.288 -27.484 -10.053 1.00 0.00 O ATOM 0 H SER A 2 6.461 -26.033 -12.051 1.00 0.00 H new ATOM 0 HA SER A 2 5.943 -26.774 -9.289 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.281 -25.572 -10.814 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.287 -25.679 -9.065 1.00 0.00 H new ATOM 0 HG SER A 2 9.267 -27.529 -10.061 1.00 0.00 H new ATOM 19 N SER A 3 4.681 -24.281 -9.682 1.00 0.00 N ATOM 20 CA SER A 3 4.160 -22.990 -9.247 1.00 0.00 C ATOM 21 C SER A 3 2.684 -23.099 -8.874 1.00 0.00 C ATOM 22 O SER A 3 1.843 -23.419 -9.713 1.00 0.00 O ATOM 23 CB SER A 3 4.344 -21.944 -10.347 1.00 0.00 C ATOM 24 OG SER A 3 5.718 -21.730 -10.623 1.00 0.00 O ATOM 0 H SER A 3 4.005 -24.864 -10.176 1.00 0.00 H new ATOM 0 HA SER A 3 4.719 -22.679 -8.364 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.835 -22.271 -11.253 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.881 -21.006 -10.042 1.00 0.00 H new ATOM 0 HG SER A 3 5.809 -21.058 -11.331 1.00 0.00 H new ATOM 30 N GLY A 4 2.378 -22.829 -7.609 1.00 0.00 N ATOM 31 CA GLY A 4 1.004 -22.901 -7.146 1.00 0.00 C ATOM 32 C GLY A 4 0.750 -22.015 -5.943 1.00 0.00 C ATOM 33 O GLY A 4 1.040 -22.398 -4.809 1.00 0.00 O ATOM 0 H GLY A 4 3.057 -22.562 -6.896 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.335 -22.609 -7.956 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.764 -23.933 -6.890 1.00 0.00 H new ATOM 37 N SER A 5 0.209 -20.826 -6.189 1.00 0.00 N ATOM 38 CA SER A 5 -0.078 -19.880 -5.117 1.00 0.00 C ATOM 39 C SER A 5 -1.557 -19.503 -5.108 1.00 0.00 C ATOM 40 O SER A 5 -1.945 -18.457 -5.626 1.00 0.00 O ATOM 41 CB SER A 5 0.779 -18.623 -5.274 1.00 0.00 C ATOM 42 OG SER A 5 0.536 -17.992 -6.519 1.00 0.00 O ATOM 0 H SER A 5 -0.039 -20.495 -7.121 1.00 0.00 H new ATOM 0 HA SER A 5 0.164 -20.359 -4.168 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.563 -17.928 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.834 -18.886 -5.196 1.00 0.00 H new ATOM 0 HG SER A 5 -0.428 -17.865 -6.639 1.00 0.00 H new ATOM 48 N SER A 6 -2.377 -20.365 -4.514 1.00 0.00 N ATOM 49 CA SER A 6 -3.813 -20.125 -4.440 1.00 0.00 C ATOM 50 C SER A 6 -4.253 -19.907 -2.995 1.00 0.00 C ATOM 51 O SER A 6 -4.651 -20.846 -2.307 1.00 0.00 O ATOM 52 CB SER A 6 -4.580 -21.302 -5.046 1.00 0.00 C ATOM 53 OG SER A 6 -4.202 -22.525 -4.438 1.00 0.00 O ATOM 0 H SER A 6 -2.071 -21.235 -4.078 1.00 0.00 H new ATOM 0 HA SER A 6 -4.036 -19.223 -5.010 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.651 -21.145 -4.920 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.389 -21.351 -6.118 1.00 0.00 H new ATOM 0 HG SER A 6 -4.223 -22.426 -3.463 1.00 0.00 H new ATOM 59 N GLY A 7 -4.179 -18.659 -2.543 1.00 0.00 N ATOM 60 CA GLY A 7 -4.572 -18.339 -1.183 1.00 0.00 C ATOM 61 C GLY A 7 -5.861 -17.544 -1.124 1.00 0.00 C ATOM 62 O GLY A 7 -6.936 -18.069 -1.414 1.00 0.00 O ATOM 0 H GLY A 7 -3.854 -17.864 -3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.692 -19.262 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.776 -17.771 -0.702 1.00 0.00 H new ATOM 66 N SER A 8 -5.755 -16.274 -0.747 1.00 0.00 N ATOM 67 CA SER A 8 -6.923 -15.406 -0.646 1.00 0.00 C ATOM 68 C SER A 8 -6.508 -13.970 -0.344 1.00 0.00 C ATOM 69 O SER A 8 -5.342 -13.695 -0.061 1.00 0.00 O ATOM 70 CB SER A 8 -7.870 -15.915 0.442 1.00 0.00 C ATOM 71 OG SER A 8 -7.292 -15.775 1.728 1.00 0.00 O ATOM 0 H SER A 8 -4.872 -15.823 -0.506 1.00 0.00 H new ATOM 0 HA SER A 8 -7.441 -15.422 -1.605 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.808 -15.362 0.400 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.109 -16.963 0.259 1.00 0.00 H new ATOM 0 HG SER A 8 -7.918 -16.106 2.406 1.00 0.00 H new ATOM 77 N GLY A 9 -7.472 -13.056 -0.405 1.00 0.00 N ATOM 78 CA GLY A 9 -7.188 -11.658 -0.136 1.00 0.00 C ATOM 79 C GLY A 9 -8.247 -10.732 -0.701 1.00 0.00 C ATOM 80 O GLY A 9 -8.436 -10.663 -1.915 1.00 0.00 O ATOM 0 H GLY A 9 -8.445 -13.259 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.114 -11.506 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.219 -11.399 -0.562 1.00 0.00 H new ATOM 84 N GLU A 10 -8.940 -10.020 0.182 1.00 0.00 N ATOM 85 CA GLU A 10 -9.988 -9.096 -0.236 1.00 0.00 C ATOM 86 C GLU A 10 -9.445 -7.675 -0.352 1.00 0.00 C ATOM 87 O GLU A 10 -9.976 -6.743 0.253 1.00 0.00 O ATOM 88 CB GLU A 10 -11.153 -9.130 0.755 1.00 0.00 C ATOM 89 CG GLU A 10 -10.722 -9.006 2.206 1.00 0.00 C ATOM 90 CD GLU A 10 -11.897 -8.845 3.152 1.00 0.00 C ATOM 91 OE1 GLU A 10 -12.832 -9.669 3.082 1.00 0.00 O ATOM 92 OE2 GLU A 10 -11.879 -7.895 3.962 1.00 0.00 O ATOM 0 H GLU A 10 -8.795 -10.065 1.191 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.346 -9.411 -1.216 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.843 -8.320 0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.701 -10.063 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.151 -9.891 2.489 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.056 -8.150 2.311 1.00 0.00 H new ATOM 99 N LYS A 11 -8.381 -7.516 -1.133 1.00 0.00 N ATOM 100 CA LYS A 11 -7.765 -6.209 -1.330 1.00 0.00 C ATOM 101 C LYS A 11 -7.824 -5.796 -2.797 1.00 0.00 C ATOM 102 O LYS A 11 -6.927 -6.092 -3.587 1.00 0.00 O ATOM 103 CB LYS A 11 -6.311 -6.231 -0.853 1.00 0.00 C ATOM 104 CG LYS A 11 -6.158 -6.017 0.642 1.00 0.00 C ATOM 105 CD LYS A 11 -6.191 -7.333 1.401 1.00 0.00 C ATOM 106 CE LYS A 11 -4.825 -8.000 1.420 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.817 -9.224 2.268 1.00 0.00 N ATOM 0 H LYS A 11 -7.928 -8.276 -1.640 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.323 -5.479 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.864 -7.188 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.752 -5.458 -1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.217 -5.504 0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.957 -5.369 1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.525 -7.156 2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.917 -8.002 0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.534 -8.261 0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.082 -7.295 1.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.868 -9.649 2.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.070 -8.971 3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.508 -9.907 1.898 1.00 0.00 H new ATOM 121 N PRO A 12 -8.904 -5.094 -3.172 1.00 0.00 N ATOM 122 CA PRO A 12 -9.104 -4.623 -4.546 1.00 0.00 C ATOM 123 C PRO A 12 -8.129 -3.514 -4.926 1.00 0.00 C ATOM 124 O PRO A 12 -7.895 -3.257 -6.107 1.00 0.00 O ATOM 125 CB PRO A 12 -10.540 -4.092 -4.533 1.00 0.00 C ATOM 126 CG PRO A 12 -10.795 -3.725 -3.112 1.00 0.00 C ATOM 127 CD PRO A 12 -10.012 -4.705 -2.284 1.00 0.00 C ATOM 0 HA PRO A 12 -8.934 -5.413 -5.277 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.649 -3.229 -5.190 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.245 -4.848 -4.879 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.477 -2.702 -2.910 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.859 -3.780 -2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.648 -4.251 -1.362 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.619 -5.564 -1.998 1.00 0.00 H new ATOM 135 N PHE A 13 -7.563 -2.858 -3.918 1.00 0.00 N ATOM 136 CA PHE A 13 -6.614 -1.775 -4.147 1.00 0.00 C ATOM 137 C PHE A 13 -5.179 -2.262 -3.963 1.00 0.00 C ATOM 138 O PHE A 13 -4.841 -2.861 -2.942 1.00 0.00 O ATOM 139 CB PHE A 13 -6.896 -0.611 -3.195 1.00 0.00 C ATOM 140 CG PHE A 13 -8.230 0.040 -3.424 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.410 0.934 -4.467 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.304 -0.241 -2.594 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.637 1.535 -4.680 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.532 0.356 -2.803 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.699 1.246 -3.846 1.00 0.00 C ATOM 0 H PHE A 13 -7.745 -3.058 -2.935 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.734 -1.431 -5.174 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.848 -0.972 -2.168 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.111 0.137 -3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.582 1.164 -5.121 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.179 -0.934 -1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.765 2.229 -5.497 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.362 0.127 -2.151 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.658 1.715 -4.009 1.00 0.00 H new ATOM 155 N LYS A 14 -4.339 -2.000 -4.959 1.00 0.00 N ATOM 156 CA LYS A 14 -2.941 -2.409 -4.909 1.00 0.00 C ATOM 157 C LYS A 14 -2.023 -1.262 -5.319 1.00 0.00 C ATOM 158 O LYS A 14 -2.318 -0.523 -6.258 1.00 0.00 O ATOM 159 CB LYS A 14 -2.708 -3.614 -5.823 1.00 0.00 C ATOM 160 CG LYS A 14 -1.255 -4.054 -5.891 1.00 0.00 C ATOM 161 CD LYS A 14 -0.931 -4.702 -7.227 1.00 0.00 C ATOM 162 CE LYS A 14 0.172 -5.740 -7.089 1.00 0.00 C ATOM 163 NZ LYS A 14 0.890 -5.959 -8.375 1.00 0.00 N ATOM 0 H LYS A 14 -4.603 -1.506 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.707 -2.689 -3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.316 -4.448 -5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.052 -3.369 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.605 -3.193 -5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.049 -4.758 -5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.827 -5.173 -7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.625 -3.936 -7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.882 -5.417 -6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.256 -6.682 -6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.634 -6.673 -8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.218 -6.291 -9.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.320 -5.066 -8.689 1.00 0.00 H new ATOM 177 N CYS A 15 -0.909 -1.119 -4.609 1.00 0.00 N ATOM 178 CA CYS A 15 0.053 -0.063 -4.899 1.00 0.00 C ATOM 179 C CYS A 15 0.816 -0.360 -6.187 1.00 0.00 C ATOM 180 O CYS A 15 1.451 -1.406 -6.319 1.00 0.00 O ATOM 181 CB CYS A 15 1.036 0.095 -3.737 1.00 0.00 C ATOM 182 SG CYS A 15 1.967 1.660 -3.758 1.00 0.00 S ATOM 0 H CYS A 15 -0.650 -1.722 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.498 0.869 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.487 0.024 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.742 -0.735 -3.757 1.00 0.00 H new ATOM 187 N LYS A 16 0.747 0.568 -7.136 1.00 0.00 N ATOM 188 CA LYS A 16 1.431 0.408 -8.414 1.00 0.00 C ATOM 189 C LYS A 16 2.883 0.866 -8.315 1.00 0.00 C ATOM 190 O LYS A 16 3.514 1.177 -9.324 1.00 0.00 O ATOM 191 CB LYS A 16 0.708 1.200 -9.506 1.00 0.00 C ATOM 192 CG LYS A 16 0.860 0.601 -10.893 1.00 0.00 C ATOM 193 CD LYS A 16 -0.171 -0.486 -11.147 1.00 0.00 C ATOM 194 CE LYS A 16 0.035 -1.143 -12.504 1.00 0.00 C ATOM 195 NZ LYS A 16 1.162 -2.117 -12.483 1.00 0.00 N ATOM 0 H LYS A 16 0.224 1.439 -7.044 1.00 0.00 H new ATOM 0 HA LYS A 16 1.419 -0.650 -8.674 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.352 1.259 -9.259 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.090 2.221 -9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.755 1.385 -11.643 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.862 0.186 -11.003 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.107 -1.240 -10.363 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.172 -0.058 -11.097 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.881 -1.653 -12.803 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.232 -0.376 -13.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.270 -2.543 -13.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.041 -1.626 -12.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.963 -2.863 -11.787 1.00 0.00 H new ATOM 209 N GLU A 17 3.405 0.905 -7.093 1.00 0.00 N ATOM 210 CA GLU A 17 4.782 1.325 -6.865 1.00 0.00 C ATOM 211 C GLU A 17 5.596 0.201 -6.231 1.00 0.00 C ATOM 212 O GLU A 17 6.692 -0.123 -6.690 1.00 0.00 O ATOM 213 CB GLU A 17 4.819 2.564 -5.968 1.00 0.00 C ATOM 214 CG GLU A 17 4.435 3.847 -6.686 1.00 0.00 C ATOM 215 CD GLU A 17 5.494 4.305 -7.669 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.693 4.093 -7.392 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.123 4.875 -8.717 1.00 0.00 O ATOM 0 H GLU A 17 2.895 0.651 -6.247 1.00 0.00 H new ATOM 0 HA GLU A 17 5.224 1.571 -7.831 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.144 2.413 -5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.822 2.674 -5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.495 3.695 -7.216 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.263 4.633 -5.951 1.00 0.00 H new ATOM 224 N CYS A 18 5.053 -0.391 -5.172 1.00 0.00 N ATOM 225 CA CYS A 18 5.727 -1.478 -4.473 1.00 0.00 C ATOM 226 C CYS A 18 4.956 -2.786 -4.630 1.00 0.00 C ATOM 227 O CYS A 18 5.545 -3.842 -4.859 1.00 0.00 O ATOM 228 CB CYS A 18 5.881 -1.139 -2.989 1.00 0.00 C ATOM 229 SG CYS A 18 4.308 -0.799 -2.136 1.00 0.00 S ATOM 0 H CYS A 18 4.147 -0.135 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 18 6.715 -1.604 -4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.382 -1.968 -2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.530 -0.269 -2.892 1.00 0.00 H new ATOM 234 N GLY A 19 3.635 -2.707 -4.505 1.00 0.00 N ATOM 235 CA GLY A 19 2.805 -3.890 -4.636 1.00 0.00 C ATOM 236 C GLY A 19 1.995 -4.171 -3.386 1.00 0.00 C ATOM 237 O GLY A 19 1.522 -5.290 -3.182 1.00 0.00 O ATOM 0 H GLY A 19 3.125 -1.845 -4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.130 -3.764 -5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.436 -4.750 -4.857 1.00 0.00 H new ATOM 241 N LYS A 20 1.834 -3.155 -2.546 1.00 0.00 N ATOM 242 CA LYS A 20 1.075 -3.296 -1.309 1.00 0.00 C ATOM 243 C LYS A 20 -0.401 -3.543 -1.601 1.00 0.00 C ATOM 244 O LYS A 20 -0.896 -3.203 -2.675 1.00 0.00 O ATOM 245 CB LYS A 20 1.233 -2.044 -0.444 1.00 0.00 C ATOM 246 CG LYS A 20 1.137 -2.318 1.047 1.00 0.00 C ATOM 247 CD LYS A 20 2.499 -2.629 1.645 1.00 0.00 C ATOM 248 CE LYS A 20 2.381 -3.089 3.090 1.00 0.00 C ATOM 249 NZ LYS A 20 3.711 -3.185 3.752 1.00 0.00 N ATOM 0 H LYS A 20 2.220 -2.223 -2.699 1.00 0.00 H new ATOM 0 HA LYS A 20 1.468 -4.156 -0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.197 -1.584 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.466 -1.321 -0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.707 -1.452 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.462 -3.156 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.989 -3.403 1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.131 -1.742 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.750 -2.393 3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.888 -4.061 3.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.587 -3.501 4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.305 -3.868 3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.171 -2.252 3.744 1.00 0.00 H new ATOM 263 N ALA A 21 -1.099 -4.135 -0.638 1.00 0.00 N ATOM 264 CA ALA A 21 -2.520 -4.424 -0.792 1.00 0.00 C ATOM 265 C ALA A 21 -3.344 -3.702 0.269 1.00 0.00 C ATOM 266 O ALA A 21 -2.966 -3.657 1.440 1.00 0.00 O ATOM 267 CB ALA A 21 -2.764 -5.924 -0.722 1.00 0.00 C ATOM 0 H ALA A 21 -0.704 -4.424 0.257 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.836 -4.061 -1.770 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.829 -6.125 -0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.212 -6.420 -1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.427 -6.303 0.243 1.00 0.00 H new ATOM 273 N PHE A 22 -4.473 -3.138 -0.148 1.00 0.00 N ATOM 274 CA PHE A 22 -5.350 -2.416 0.766 1.00 0.00 C ATOM 275 C PHE A 22 -6.799 -2.865 0.598 1.00 0.00 C ATOM 276 O PHE A 22 -7.133 -3.579 -0.348 1.00 0.00 O ATOM 277 CB PHE A 22 -5.241 -0.909 0.529 1.00 0.00 C ATOM 278 CG PHE A 22 -3.852 -0.456 0.181 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.323 -0.700 -1.076 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.073 0.213 1.113 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.045 -0.284 -1.399 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.795 0.631 0.795 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.280 0.381 -0.462 1.00 0.00 C ATOM 0 H PHE A 22 -4.802 -3.167 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.034 -2.640 1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.919 -0.626 -0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.572 -0.383 1.425 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.916 -1.222 -1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.470 0.409 2.098 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.645 -0.479 -2.383 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.199 1.153 1.529 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.280 0.705 -0.711 1.00 0.00 H new ATOM 293 N ARG A 23 -7.655 -2.442 1.523 1.00 0.00 N ATOM 294 CA ARG A 23 -9.067 -2.802 1.479 1.00 0.00 C ATOM 295 C ARG A 23 -9.903 -1.652 0.925 1.00 0.00 C ATOM 296 O ARG A 23 -10.845 -1.868 0.163 1.00 0.00 O ATOM 297 CB ARG A 23 -9.562 -3.181 2.875 1.00 0.00 C ATOM 298 CG ARG A 23 -9.049 -4.527 3.359 1.00 0.00 C ATOM 299 CD ARG A 23 -9.351 -4.741 4.834 1.00 0.00 C ATOM 300 NE ARG A 23 -8.485 -5.756 5.428 1.00 0.00 N ATOM 301 CZ ARG A 23 -8.229 -5.834 6.730 1.00 0.00 C ATOM 302 NH1 ARG A 23 -8.770 -4.961 7.568 1.00 0.00 N ATOM 303 NH2 ARG A 23 -7.432 -6.787 7.194 1.00 0.00 N ATOM 0 H ARG A 23 -7.395 -1.850 2.312 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.178 -3.661 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.256 -2.410 3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.652 -3.197 2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.507 -5.324 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.973 -4.588 3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.227 -3.800 5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.393 -5.040 4.951 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.053 -6.443 4.810 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.384 -4.228 7.214 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.572 -5.023 8.567 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.015 -7.461 6.552 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.236 -6.846 8.193 1.00 0.00 H new ATOM 317 N GLN A 24 -9.552 -0.430 1.315 1.00 0.00 N ATOM 318 CA GLN A 24 -10.272 0.753 0.858 1.00 0.00 C ATOM 319 C GLN A 24 -9.349 1.685 0.080 1.00 0.00 C ATOM 320 O GLN A 24 -8.126 1.567 0.154 1.00 0.00 O ATOM 321 CB GLN A 24 -10.882 1.496 2.048 1.00 0.00 C ATOM 322 CG GLN A 24 -11.567 0.581 3.050 1.00 0.00 C ATOM 323 CD GLN A 24 -13.012 0.296 2.687 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.933 0.885 3.253 1.00 0.00 O ATOM 325 NE2 GLN A 24 -13.217 -0.610 1.739 1.00 0.00 N ATOM 0 H GLN A 24 -8.775 -0.234 1.945 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.072 0.427 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.097 2.056 2.557 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.605 2.224 1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.019 -0.359 3.111 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.528 1.037 4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.424 -1.074 1.297 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.168 -0.842 1.453 1.00 0.00 H new ATOM 334 N ASN A 25 -9.942 2.611 -0.665 1.00 0.00 N ATOM 335 CA ASN A 25 -9.173 3.564 -1.457 1.00 0.00 C ATOM 336 C ASN A 25 -8.438 4.552 -0.557 1.00 0.00 C ATOM 337 O ASN A 25 -7.332 4.992 -0.874 1.00 0.00 O ATOM 338 CB ASN A 25 -10.092 4.319 -2.419 1.00 0.00 C ATOM 339 CG ASN A 25 -10.990 5.309 -1.703 1.00 0.00 C ATOM 340 OD1 ASN A 25 -11.619 4.979 -0.697 1.00 0.00 O ATOM 341 ND2 ASN A 25 -11.055 6.530 -2.220 1.00 0.00 N ATOM 0 H ASN A 25 -10.953 2.722 -0.737 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.435 3.007 -2.033 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.487 4.848 -3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.707 3.604 -2.966 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.644 7.239 -1.782 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.516 6.760 -3.055 1.00 0.00 H new ATOM 348 N ILE A 26 -9.059 4.895 0.566 1.00 0.00 N ATOM 349 CA ILE A 26 -8.463 5.830 1.513 1.00 0.00 C ATOM 350 C ILE A 26 -7.082 5.358 1.955 1.00 0.00 C ATOM 351 O ILE A 26 -6.177 6.166 2.170 1.00 0.00 O ATOM 352 CB ILE A 26 -9.352 6.015 2.757 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.614 6.829 3.822 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.774 4.663 3.313 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.529 7.421 4.871 1.00 0.00 C ATOM 0 H ILE A 26 -9.974 4.540 0.843 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.371 6.786 0.997 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.249 6.562 2.466 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.879 6.190 4.311 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.063 7.634 3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.402 4.811 4.192 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.334 4.117 2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.889 4.092 3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.938 7.984 5.593 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.248 8.086 4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.061 6.620 5.384 1.00 0.00 H new ATOM 367 N HIS A 27 -6.925 4.045 2.089 1.00 0.00 N ATOM 368 CA HIS A 27 -5.653 3.465 2.503 1.00 0.00 C ATOM 369 C HIS A 27 -4.598 3.635 1.414 1.00 0.00 C ATOM 370 O HIS A 27 -3.481 4.082 1.680 1.00 0.00 O ATOM 371 CB HIS A 27 -5.827 1.982 2.833 1.00 0.00 C ATOM 372 CG HIS A 27 -6.662 1.735 4.052 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.210 0.505 4.352 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.041 2.567 5.050 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.891 0.592 5.480 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.803 1.833 5.925 1.00 0.00 N ATOM 0 H HIS A 27 -7.663 3.363 1.917 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.316 3.991 3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.285 1.480 1.981 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.845 1.533 2.978 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.791 3.614 5.141 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.428 -0.214 5.958 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.232 2.188 6.780 1.00 0.00 H new ATOM 384 N LEU A 28 -4.958 3.275 0.187 1.00 0.00 N ATOM 385 CA LEU A 28 -4.042 3.387 -0.943 1.00 0.00 C ATOM 386 C LEU A 28 -3.563 4.825 -1.115 1.00 0.00 C ATOM 387 O LEU A 28 -2.362 5.089 -1.146 1.00 0.00 O ATOM 388 CB LEU A 28 -4.724 2.907 -2.226 1.00 0.00 C ATOM 389 CG LEU A 28 -3.933 3.105 -3.520 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.729 2.177 -3.557 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.825 2.872 -4.731 1.00 0.00 C ATOM 0 H LEU A 28 -5.878 2.903 -0.051 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.176 2.757 -0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.948 1.846 -2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.677 3.426 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.574 4.134 -3.550 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.178 2.332 -4.485 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.078 2.391 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.066 1.142 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.246 3.017 -5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.214 1.854 -4.706 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.655 3.578 -4.712 1.00 0.00 H new ATOM 403 N ALA A 29 -4.511 5.750 -1.226 1.00 0.00 N ATOM 404 CA ALA A 29 -4.186 7.161 -1.390 1.00 0.00 C ATOM 405 C ALA A 29 -3.322 7.663 -0.238 1.00 0.00 C ATOM 406 O ALA A 29 -2.472 8.535 -0.421 1.00 0.00 O ATOM 407 CB ALA A 29 -5.459 7.987 -1.498 1.00 0.00 C ATOM 0 H ALA A 29 -5.510 5.547 -1.205 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.615 7.272 -2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.201 9.039 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.038 7.653 -2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.052 7.862 -0.592 1.00 0.00 H new ATOM 413 N SER A 30 -3.546 7.108 0.949 1.00 0.00 N ATOM 414 CA SER A 30 -2.791 7.504 2.132 1.00 0.00 C ATOM 415 C SER A 30 -1.415 6.846 2.143 1.00 0.00 C ATOM 416 O SER A 30 -0.525 7.253 2.892 1.00 0.00 O ATOM 417 CB SER A 30 -3.558 7.128 3.401 1.00 0.00 C ATOM 418 OG SER A 30 -4.426 8.174 3.801 1.00 0.00 O ATOM 0 H SER A 30 -4.244 6.383 1.117 1.00 0.00 H new ATOM 0 HA SER A 30 -2.658 8.585 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.135 6.220 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.854 6.908 4.204 1.00 0.00 H new ATOM 0 HG SER A 30 -4.906 7.908 4.613 1.00 0.00 H new ATOM 424 N HIS A 31 -1.246 5.827 1.307 1.00 0.00 N ATOM 425 CA HIS A 31 0.023 5.112 1.219 1.00 0.00 C ATOM 426 C HIS A 31 0.891 5.682 0.102 1.00 0.00 C ATOM 427 O HIS A 31 2.053 6.026 0.319 1.00 0.00 O ATOM 428 CB HIS A 31 -0.223 3.622 0.980 1.00 0.00 C ATOM 429 CG HIS A 31 1.029 2.843 0.720 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.945 2.539 1.705 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.515 2.303 -0.422 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.940 1.847 1.180 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.703 1.690 -0.110 1.00 0.00 N ATOM 0 H HIS A 31 -1.971 5.477 0.681 1.00 0.00 H new ATOM 0 HA HIS A 31 0.550 5.238 2.165 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.729 3.202 1.849 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.897 3.505 0.131 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.866 2.807 2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.054 2.346 -1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.801 1.473 1.714 1.00 0.00 H new ATOM 441 N LEU A 32 0.320 5.778 -1.094 1.00 0.00 N ATOM 442 CA LEU A 32 1.042 6.306 -2.247 1.00 0.00 C ATOM 443 C LEU A 32 1.823 7.561 -1.872 1.00 0.00 C ATOM 444 O LEU A 32 2.784 7.931 -2.547 1.00 0.00 O ATOM 445 CB LEU A 32 0.068 6.618 -3.384 1.00 0.00 C ATOM 446 CG LEU A 32 -0.694 5.425 -3.962 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.903 5.897 -4.754 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.221 4.580 -4.835 1.00 0.00 C ATOM 0 H LEU A 32 -0.641 5.497 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 32 1.749 5.547 -2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.658 7.347 -3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.624 7.094 -4.192 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.046 4.808 -3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.433 5.034 -5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.570 6.459 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.574 6.537 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.338 3.736 -5.238 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.603 5.187 -5.656 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.055 4.211 -4.238 1.00 0.00 H new ATOM 460 N ARG A 33 1.406 8.210 -0.790 1.00 0.00 N ATOM 461 CA ARG A 33 2.067 9.423 -0.324 1.00 0.00 C ATOM 462 C ARG A 33 3.542 9.161 -0.033 1.00 0.00 C ATOM 463 O ARG A 33 4.417 9.881 -0.514 1.00 0.00 O ATOM 464 CB ARG A 33 1.375 9.957 0.932 1.00 0.00 C ATOM 465 CG ARG A 33 -0.133 9.770 0.922 1.00 0.00 C ATOM 466 CD ARG A 33 -0.837 10.875 1.694 1.00 0.00 C ATOM 467 NE ARG A 33 -0.779 10.657 3.137 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.604 11.237 4.001 1.00 0.00 C ATOM 469 NH1 ARG A 33 -2.546 12.064 3.570 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.489 10.988 5.299 1.00 0.00 N ATOM 0 H ARG A 33 0.613 7.916 -0.219 1.00 0.00 H new ATOM 0 HA ARG A 33 1.997 10.171 -1.114 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.789 9.455 1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.600 11.018 1.038 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.492 9.758 -0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.384 8.803 1.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.378 11.834 1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.878 10.932 1.377 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.066 10.025 3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.639 12.256 2.573 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.178 12.508 4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.766 10.351 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.123 11.434 5.962 1.00 0.00 H new ATOM 484 N ILE A 34 3.809 8.127 0.758 1.00 0.00 N ATOM 485 CA ILE A 34 5.176 7.770 1.113 1.00 0.00 C ATOM 486 C ILE A 34 6.007 7.474 -0.131 1.00 0.00 C ATOM 487 O ILE A 34 7.237 7.539 -0.099 1.00 0.00 O ATOM 488 CB ILE A 34 5.215 6.546 2.046 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.786 5.287 1.289 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.321 6.773 3.256 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.476 4.029 1.768 1.00 0.00 C ATOM 0 H ILE A 34 3.096 7.522 1.165 1.00 0.00 H new ATOM 0 HA ILE A 34 5.600 8.627 1.635 1.00 0.00 H new ATOM 0 HB ILE A 34 6.238 6.407 2.396 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.708 5.161 1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.992 5.423 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.359 5.899 3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.667 7.649 3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.295 6.934 2.925 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.123 3.177 1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.553 4.134 1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.249 3.868 2.822 1.00 0.00 H new ATOM 503 N HIS A 35 5.328 7.150 -1.226 1.00 0.00 N ATOM 504 CA HIS A 35 6.004 6.846 -2.483 1.00 0.00 C ATOM 505 C HIS A 35 6.406 8.128 -3.207 1.00 0.00 C ATOM 506 O HIS A 35 7.446 8.182 -3.864 1.00 0.00 O ATOM 507 CB HIS A 35 5.100 6.001 -3.381 1.00 0.00 C ATOM 508 CG HIS A 35 5.229 4.528 -3.144 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.290 3.781 -3.611 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.424 3.663 -2.484 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.131 2.521 -3.250 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.006 2.422 -2.564 1.00 0.00 N ATOM 0 H HIS A 35 4.311 7.091 -1.269 1.00 0.00 H new ATOM 0 HA HIS A 35 6.907 6.280 -2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.063 6.297 -3.221 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.335 6.215 -4.424 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.075 4.145 -4.151 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.496 3.904 -1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.806 1.709 -3.477 1.00 0.00 H new ATOM 520 N THR A 36 5.574 9.157 -3.084 1.00 0.00 N ATOM 521 CA THR A 36 5.841 10.437 -3.728 1.00 0.00 C ATOM 522 C THR A 36 6.569 11.387 -2.784 1.00 0.00 C ATOM 523 O THR A 36 7.045 12.444 -3.196 1.00 0.00 O ATOM 524 CB THR A 36 4.540 11.107 -4.209 1.00 0.00 C ATOM 525 OG1 THR A 36 4.831 12.061 -5.236 1.00 0.00 O ATOM 526 CG2 THR A 36 3.829 11.797 -3.055 1.00 0.00 C ATOM 0 H THR A 36 4.709 9.129 -2.544 1.00 0.00 H new ATOM 0 HA THR A 36 6.475 10.230 -4.590 1.00 0.00 H new ATOM 0 HB THR A 36 3.884 10.333 -4.608 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.650 12.548 -5.007 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.913 12.263 -3.418 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.583 11.063 -2.288 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.481 12.561 -2.630 1.00 0.00 H new ATOM 534 N GLY A 37 6.653 11.002 -1.514 1.00 0.00 N ATOM 535 CA GLY A 37 7.325 11.831 -0.530 1.00 0.00 C ATOM 536 C GLY A 37 7.864 11.026 0.635 1.00 0.00 C ATOM 537 O GLY A 37 7.097 10.491 1.436 1.00 0.00 O ATOM 0 H GLY A 37 6.268 10.131 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.146 12.365 -1.009 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.630 12.583 -0.157 1.00 0.00 H new ATOM 541 N GLU A 38 9.187 10.937 0.730 1.00 0.00 N ATOM 542 CA GLU A 38 9.827 10.189 1.806 1.00 0.00 C ATOM 543 C GLU A 38 10.588 11.124 2.741 1.00 0.00 C ATOM 544 O GLU A 38 11.286 12.035 2.295 1.00 0.00 O ATOM 545 CB GLU A 38 10.780 9.139 1.230 1.00 0.00 C ATOM 546 CG GLU A 38 11.629 8.446 2.282 1.00 0.00 C ATOM 547 CD GLU A 38 12.432 7.291 1.715 1.00 0.00 C ATOM 548 OE1 GLU A 38 12.025 6.741 0.670 1.00 0.00 O ATOM 549 OE2 GLU A 38 13.468 6.938 2.317 1.00 0.00 O ATOM 0 H GLU A 38 9.836 11.373 0.075 1.00 0.00 H new ATOM 0 HA GLU A 38 9.047 9.687 2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.199 8.389 0.692 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.436 9.616 0.502 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.309 9.171 2.730 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.984 8.078 3.080 1.00 0.00 H new ATOM 556 N LYS A 39 10.447 10.892 4.042 1.00 0.00 N ATOM 557 CA LYS A 39 11.121 11.712 5.043 1.00 0.00 C ATOM 558 C LYS A 39 11.256 10.958 6.362 1.00 0.00 C ATOM 559 O LYS A 39 10.329 10.289 6.820 1.00 0.00 O ATOM 560 CB LYS A 39 10.352 13.016 5.265 1.00 0.00 C ATOM 561 CG LYS A 39 8.863 12.815 5.482 1.00 0.00 C ATOM 562 CD LYS A 39 8.527 12.685 6.958 1.00 0.00 C ATOM 563 CE LYS A 39 8.217 14.038 7.580 1.00 0.00 C ATOM 564 NZ LYS A 39 6.843 14.503 7.241 1.00 0.00 N ATOM 0 H LYS A 39 9.872 10.143 4.428 1.00 0.00 H new ATOM 0 HA LYS A 39 12.120 11.945 4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.770 13.532 6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.500 13.667 4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.316 13.656 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.535 11.920 4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.670 12.022 7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.364 12.225 7.484 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.321 13.972 8.663 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.945 14.772 7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.800 15.540 7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.608 14.213 6.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.161 14.081 7.903 1.00 0.00 H new ATOM 578 N PRO A 40 12.436 11.068 6.989 1.00 0.00 N ATOM 579 CA PRO A 40 12.719 10.405 8.266 1.00 0.00 C ATOM 580 C PRO A 40 11.937 11.017 9.423 1.00 0.00 C ATOM 581 O PRO A 40 12.402 11.952 10.073 1.00 0.00 O ATOM 582 CB PRO A 40 14.221 10.630 8.457 1.00 0.00 C ATOM 583 CG PRO A 40 14.521 11.864 7.678 1.00 0.00 C ATOM 584 CD PRO A 40 13.586 11.848 6.501 1.00 0.00 C ATOM 0 HA PRO A 40 12.430 9.354 8.253 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.472 10.756 9.510 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.798 9.781 8.091 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.368 12.756 8.286 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.561 11.876 7.350 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.292 12.856 6.207 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.046 11.383 5.629 1.00 0.00 H new ATOM 592 N SER A 41 10.746 10.483 9.674 1.00 0.00 N ATOM 593 CA SER A 41 9.897 10.979 10.751 1.00 0.00 C ATOM 594 C SER A 41 8.661 10.101 10.917 1.00 0.00 C ATOM 595 O SER A 41 7.975 9.785 9.946 1.00 0.00 O ATOM 596 CB SER A 41 9.477 12.424 10.473 1.00 0.00 C ATOM 597 OG SER A 41 9.285 13.140 11.680 1.00 0.00 O ATOM 0 H SER A 41 10.347 9.707 9.146 1.00 0.00 H new ATOM 0 HA SER A 41 10.471 10.946 11.677 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.239 12.918 9.871 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.556 12.433 9.891 1.00 0.00 H new ATOM 0 HG SER A 41 9.019 14.061 11.475 1.00 0.00 H new ATOM 603 N GLY A 42 8.383 9.709 12.157 1.00 0.00 N ATOM 604 CA GLY A 42 7.230 8.871 12.429 1.00 0.00 C ATOM 605 C GLY A 42 7.555 7.393 12.347 1.00 0.00 C ATOM 606 O GLY A 42 8.647 6.997 11.937 1.00 0.00 O ATOM 0 H GLY A 42 8.936 9.957 12.978 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.844 9.100 13.422 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.438 9.106 11.718 1.00 0.00 H new ATOM 610 N PRO A 43 6.593 6.548 12.746 1.00 0.00 N ATOM 611 CA PRO A 43 6.760 5.092 12.727 1.00 0.00 C ATOM 612 C PRO A 43 6.799 4.532 11.309 1.00 0.00 C ATOM 613 O PRO A 43 5.900 4.783 10.507 1.00 0.00 O ATOM 614 CB PRO A 43 5.522 4.583 13.469 1.00 0.00 C ATOM 615 CG PRO A 43 4.503 5.655 13.286 1.00 0.00 C ATOM 616 CD PRO A 43 5.268 6.949 13.247 1.00 0.00 C ATOM 0 HA PRO A 43 7.702 4.784 13.181 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.177 3.634 13.058 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.735 4.415 14.525 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.941 5.506 12.364 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.782 5.652 14.103 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.793 7.677 12.589 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.333 7.407 14.234 1.00 0.00 H new ATOM 624 N SER A 44 7.847 3.771 11.007 1.00 0.00 N ATOM 625 CA SER A 44 8.005 3.178 9.684 1.00 0.00 C ATOM 626 C SER A 44 8.787 1.871 9.765 1.00 0.00 C ATOM 627 O SER A 44 9.987 1.869 10.041 1.00 0.00 O ATOM 628 CB SER A 44 8.716 4.155 8.746 1.00 0.00 C ATOM 629 OG SER A 44 10.034 4.423 9.193 1.00 0.00 O ATOM 0 H SER A 44 8.599 3.551 11.660 1.00 0.00 H new ATOM 0 HA SER A 44 7.013 2.963 9.288 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.748 3.739 7.739 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.151 5.086 8.689 1.00 0.00 H new ATOM 0 HG SER A 44 10.410 3.617 9.604 1.00 0.00 H new ATOM 635 N SER A 45 8.099 0.761 9.521 1.00 0.00 N ATOM 636 CA SER A 45 8.727 -0.555 9.570 1.00 0.00 C ATOM 637 C SER A 45 7.884 -1.587 8.827 1.00 0.00 C ATOM 638 O SER A 45 6.703 -1.366 8.562 1.00 0.00 O ATOM 639 CB SER A 45 8.928 -0.993 11.022 1.00 0.00 C ATOM 640 OG SER A 45 10.012 -1.900 11.134 1.00 0.00 O ATOM 0 H SER A 45 7.106 0.746 9.287 1.00 0.00 H new ATOM 0 HA SER A 45 9.699 -0.486 9.081 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.114 -0.119 11.647 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.017 -1.462 11.393 1.00 0.00 H new ATOM 0 HG SER A 45 10.122 -2.164 12.071 1.00 0.00 H new ATOM 646 N GLY A 46 8.501 -2.716 8.493 1.00 0.00 N ATOM 647 CA GLY A 46 7.794 -3.766 7.784 1.00 0.00 C ATOM 648 C GLY A 46 7.652 -5.030 8.610 1.00 0.00 C ATOM 649 O GLY A 46 7.877 -6.118 8.083 1.00 0.00 O ATOM 0 H GLY A 46 9.478 -2.922 8.701 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.804 -3.407 7.502 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.324 -3.997 6.860 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 201 3.524 1.256 -1.993 1.00 0.00 ZN