USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 316 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl -141:sc= -0.875 (180deg=-3.62!) USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0807 (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 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0191 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 95:sc= 0.0036 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0196 K(o=-0.02,f=-1.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.15! X(o=-2.1!,f=-1.8) USER MOD Single : A 36 THR OG1 : rot -93:sc= 1.15 USER MOD Single : A 39 LYS NZ :NH3+ -158:sc= -0.0494 (180deg=-0.362) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.951 -27.785 -13.915 1.00 0.00 N ATOM 2 CA GLY A 1 7.803 -26.524 -13.214 1.00 0.00 C ATOM 3 C GLY A 1 6.723 -26.574 -12.151 1.00 0.00 C ATOM 4 O GLY A 1 5.916 -27.503 -12.120 1.00 0.00 O ATOM 0 H1 GLY A 1 8.862 -28.218 -13.662 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.177 -28.425 -13.645 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.920 -27.618 -14.941 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.752 -26.256 -12.750 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.566 -25.739 -13.932 1.00 0.00 H new ATOM 8 N SER A 2 6.707 -25.572 -11.278 1.00 0.00 N ATOM 9 CA SER A 2 5.721 -25.509 -10.205 1.00 0.00 C ATOM 10 C SER A 2 5.067 -24.132 -10.150 1.00 0.00 C ATOM 11 O SER A 2 5.508 -23.195 -10.815 1.00 0.00 O ATOM 12 CB SER A 2 6.378 -25.828 -8.861 1.00 0.00 C ATOM 13 OG SER A 2 6.389 -27.224 -8.618 1.00 0.00 O ATOM 0 H SER A 2 7.365 -24.793 -11.292 1.00 0.00 H new ATOM 0 HA SER A 2 4.949 -26.251 -10.409 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.399 -25.446 -8.852 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.840 -25.320 -8.060 1.00 0.00 H new ATOM 0 HG SER A 2 6.816 -27.402 -7.754 1.00 0.00 H new ATOM 19 N SER A 3 4.010 -24.017 -9.351 1.00 0.00 N ATOM 20 CA SER A 3 3.291 -22.756 -9.210 1.00 0.00 C ATOM 21 C SER A 3 4.254 -21.614 -8.898 1.00 0.00 C ATOM 22 O SER A 3 4.173 -20.540 -9.493 1.00 0.00 O ATOM 23 CB SER A 3 2.238 -22.866 -8.107 1.00 0.00 C ATOM 24 OG SER A 3 1.668 -21.601 -7.818 1.00 0.00 O ATOM 0 H SER A 3 3.633 -24.782 -8.792 1.00 0.00 H new ATOM 0 HA SER A 3 2.794 -22.541 -10.156 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.455 -23.559 -8.415 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.692 -23.278 -7.206 1.00 0.00 H new ATOM 0 HG SER A 3 0.997 -21.699 -7.111 1.00 0.00 H new ATOM 30 N GLY A 4 5.165 -21.855 -7.960 1.00 0.00 N ATOM 31 CA GLY A 4 6.130 -20.839 -7.585 1.00 0.00 C ATOM 32 C GLY A 4 5.541 -19.795 -6.656 1.00 0.00 C ATOM 33 O GLY A 4 4.720 -20.113 -5.796 1.00 0.00 O ATOM 0 H GLY A 4 5.252 -22.736 -7.453 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.983 -21.314 -7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.506 -20.350 -8.484 1.00 0.00 H new ATOM 37 N SER A 5 5.962 -18.546 -6.829 1.00 0.00 N ATOM 38 CA SER A 5 5.475 -17.453 -5.996 1.00 0.00 C ATOM 39 C SER A 5 4.057 -17.056 -6.396 1.00 0.00 C ATOM 40 O SER A 5 3.639 -17.265 -7.535 1.00 0.00 O ATOM 41 CB SER A 5 6.406 -16.245 -6.108 1.00 0.00 C ATOM 42 OG SER A 5 6.501 -15.796 -7.449 1.00 0.00 O ATOM 0 H SER A 5 6.639 -18.266 -7.539 1.00 0.00 H new ATOM 0 HA SER A 5 5.460 -17.796 -4.961 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.036 -15.437 -5.476 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.397 -16.510 -5.739 1.00 0.00 H new ATOM 0 HG SER A 5 7.101 -15.022 -7.493 1.00 0.00 H new ATOM 48 N SER A 6 3.321 -16.481 -5.449 1.00 0.00 N ATOM 49 CA SER A 6 1.949 -16.057 -5.700 1.00 0.00 C ATOM 50 C SER A 6 1.770 -14.576 -5.379 1.00 0.00 C ATOM 51 O SER A 6 2.130 -14.117 -4.296 1.00 0.00 O ATOM 52 CB SER A 6 0.974 -16.893 -4.868 1.00 0.00 C ATOM 53 OG SER A 6 1.029 -18.259 -5.238 1.00 0.00 O ATOM 0 H SER A 6 3.652 -16.299 -4.502 1.00 0.00 H new ATOM 0 HA SER A 6 1.736 -16.209 -6.758 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.213 -16.790 -3.810 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.040 -16.517 -5.004 1.00 0.00 H new ATOM 0 HG SER A 6 0.398 -18.772 -4.691 1.00 0.00 H new ATOM 59 N GLY A 7 1.211 -13.834 -6.329 1.00 0.00 N ATOM 60 CA GLY A 7 0.994 -12.413 -6.129 1.00 0.00 C ATOM 61 C GLY A 7 -0.469 -12.029 -6.237 1.00 0.00 C ATOM 62 O GLY A 7 -1.046 -12.049 -7.325 1.00 0.00 O ATOM 0 H GLY A 7 0.904 -14.191 -7.234 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.370 -12.126 -5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.569 -11.853 -6.867 1.00 0.00 H new ATOM 66 N THR A 8 -1.073 -11.679 -5.106 1.00 0.00 N ATOM 67 CA THR A 8 -2.477 -11.292 -5.077 1.00 0.00 C ATOM 68 C THR A 8 -2.852 -10.682 -3.731 1.00 0.00 C ATOM 69 O THR A 8 -2.170 -10.897 -2.730 1.00 0.00 O ATOM 70 CB THR A 8 -3.398 -12.495 -5.358 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.749 -12.050 -5.523 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.327 -13.506 -4.224 1.00 0.00 C ATOM 0 H THR A 8 -0.611 -11.656 -4.197 1.00 0.00 H new ATOM 0 HA THR A 8 -2.615 -10.548 -5.861 1.00 0.00 H new ATOM 0 HB THR A 8 -3.060 -12.977 -6.276 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.327 -12.820 -5.703 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.985 -14.346 -4.444 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.303 -13.865 -4.120 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.642 -13.032 -3.294 1.00 0.00 H new ATOM 80 N ALA A 9 -3.943 -9.922 -3.714 1.00 0.00 N ATOM 81 CA ALA A 9 -4.410 -9.284 -2.490 1.00 0.00 C ATOM 82 C ALA A 9 -5.931 -9.327 -2.394 1.00 0.00 C ATOM 83 O ALA A 9 -6.630 -9.113 -3.384 1.00 0.00 O ATOM 84 CB ALA A 9 -3.915 -7.847 -2.422 1.00 0.00 C ATOM 0 H ALA A 9 -4.519 -9.734 -4.534 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.003 -9.837 -1.643 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.271 -7.383 -1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.825 -7.837 -2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.293 -7.291 -3.280 1.00 0.00 H new ATOM 90 N GLU A 10 -6.437 -9.607 -1.197 1.00 0.00 N ATOM 91 CA GLU A 10 -7.876 -9.679 -0.974 1.00 0.00 C ATOM 92 C GLU A 10 -8.570 -8.420 -1.484 1.00 0.00 C ATOM 93 O GLU A 10 -9.787 -8.397 -1.665 1.00 0.00 O ATOM 94 CB GLU A 10 -8.175 -9.873 0.514 1.00 0.00 C ATOM 95 CG GLU A 10 -9.655 -10.029 0.822 1.00 0.00 C ATOM 96 CD GLU A 10 -10.254 -11.270 0.190 1.00 0.00 C ATOM 97 OE1 GLU A 10 -9.824 -12.386 0.548 1.00 0.00 O ATOM 98 OE2 GLU A 10 -11.155 -11.124 -0.663 1.00 0.00 O ATOM 0 H GLU A 10 -5.872 -9.788 -0.367 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.261 -10.534 -1.529 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.643 -10.755 0.871 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.785 -9.020 1.069 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.795 -10.072 1.902 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.191 -9.149 0.466 1.00 0.00 H new ATOM 105 N LYS A 11 -7.786 -7.371 -1.713 1.00 0.00 N ATOM 106 CA LYS A 11 -8.322 -6.107 -2.203 1.00 0.00 C ATOM 107 C LYS A 11 -7.887 -5.852 -3.642 1.00 0.00 C ATOM 108 O LYS A 11 -6.826 -6.295 -4.083 1.00 0.00 O ATOM 109 CB LYS A 11 -7.862 -4.954 -1.308 1.00 0.00 C ATOM 110 CG LYS A 11 -8.276 -5.109 0.145 1.00 0.00 C ATOM 111 CD LYS A 11 -9.679 -5.681 0.267 1.00 0.00 C ATOM 112 CE LYS A 11 -10.716 -4.748 -0.341 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.083 -5.024 0.180 1.00 0.00 N ATOM 0 H LYS A 11 -6.777 -7.372 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.410 -6.168 -2.177 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.776 -4.875 -1.361 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.269 -4.020 -1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.570 -5.762 0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.233 -4.140 0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.723 -6.650 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.913 -5.852 1.318 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.446 -3.714 -0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.712 -4.857 -1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.761 -4.368 -0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.351 -6.002 -0.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.094 -4.895 1.212 1.00 0.00 H new ATOM 127 N PRO A 12 -8.723 -5.120 -4.393 1.00 0.00 N ATOM 128 CA PRO A 12 -8.444 -4.788 -5.794 1.00 0.00 C ATOM 129 C PRO A 12 -7.292 -3.799 -5.937 1.00 0.00 C ATOM 130 O PRO A 12 -6.643 -3.732 -6.981 1.00 0.00 O ATOM 131 CB PRO A 12 -9.752 -4.158 -6.276 1.00 0.00 C ATOM 132 CG PRO A 12 -10.392 -3.621 -5.043 1.00 0.00 C ATOM 133 CD PRO A 12 -10.004 -4.559 -3.933 1.00 0.00 C ATOM 0 HA PRO A 12 -8.140 -5.663 -6.368 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.566 -3.367 -7.002 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.390 -4.895 -6.764 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.049 -2.607 -4.835 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.475 -3.575 -5.154 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.895 -4.035 -2.983 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.753 -5.337 -3.784 1.00 0.00 H new ATOM 141 N PHE A 13 -7.042 -3.032 -4.880 1.00 0.00 N ATOM 142 CA PHE A 13 -5.968 -2.045 -4.889 1.00 0.00 C ATOM 143 C PHE A 13 -4.756 -2.555 -4.115 1.00 0.00 C ATOM 144 O PHE A 13 -4.895 -3.178 -3.062 1.00 0.00 O ATOM 145 CB PHE A 13 -6.454 -0.726 -4.286 1.00 0.00 C ATOM 146 CG PHE A 13 -7.775 -0.267 -4.834 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.850 0.351 -6.072 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.943 -0.454 -4.111 1.00 0.00 C ATOM 149 CE1 PHE A 13 -9.064 0.774 -6.579 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.160 -0.034 -4.613 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.221 0.582 -5.848 1.00 0.00 C ATOM 0 H PHE A 13 -7.568 -3.075 -4.007 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.672 -1.876 -5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.538 -0.839 -3.205 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.706 0.045 -4.469 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.949 0.504 -6.647 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.901 -0.934 -3.144 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.109 1.254 -7.545 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.063 -0.187 -4.040 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.171 0.913 -6.241 1.00 0.00 H new ATOM 161 N ARG A 14 -3.567 -2.286 -4.645 1.00 0.00 N ATOM 162 CA ARG A 14 -2.330 -2.718 -4.006 1.00 0.00 C ATOM 163 C ARG A 14 -1.185 -1.766 -4.339 1.00 0.00 C ATOM 164 O ARG A 14 -1.047 -1.318 -5.477 1.00 0.00 O ATOM 165 CB ARG A 14 -1.972 -4.138 -4.448 1.00 0.00 C ATOM 166 CG ARG A 14 -0.845 -4.761 -3.640 1.00 0.00 C ATOM 167 CD ARG A 14 -0.329 -6.034 -4.294 1.00 0.00 C ATOM 168 NE ARG A 14 0.174 -5.791 -5.643 1.00 0.00 N ATOM 169 CZ ARG A 14 0.252 -6.731 -6.578 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.137 -7.970 -6.312 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.721 -6.433 -7.783 1.00 0.00 N ATOM 0 H ARG A 14 -3.434 -1.771 -5.515 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.485 -2.709 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.857 -4.769 -4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.687 -4.121 -5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.029 -4.045 -3.540 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.198 -4.985 -2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.466 -6.459 -3.682 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.130 -6.772 -4.333 1.00 0.00 H new ATOM 0 HE ARG A 14 0.482 -4.848 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.498 -8.204 -5.387 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.076 -8.690 -7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.022 -5.481 -7.992 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.780 -7.156 -8.500 1.00 0.00 H new ATOM 185 N CYS A 15 -0.366 -1.461 -3.338 1.00 0.00 N ATOM 186 CA CYS A 15 0.766 -0.562 -3.522 1.00 0.00 C ATOM 187 C CYS A 15 2.005 -1.332 -3.971 1.00 0.00 C ATOM 188 O CYS A 15 2.507 -2.194 -3.250 1.00 0.00 O ATOM 189 CB CYS A 15 1.063 0.192 -2.224 1.00 0.00 C ATOM 190 SG CYS A 15 2.503 1.304 -2.322 1.00 0.00 S ATOM 0 H CYS A 15 -0.466 -1.824 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 15 0.504 0.156 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.185 0.776 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.230 -0.532 -1.426 1.00 0.00 H new ATOM 195 N ASP A 16 2.492 -1.014 -5.165 1.00 0.00 N ATOM 196 CA ASP A 16 3.672 -1.675 -5.710 1.00 0.00 C ATOM 197 C ASP A 16 4.949 -1.025 -5.185 1.00 0.00 C ATOM 198 O ASP A 16 5.929 -0.876 -5.917 1.00 0.00 O ATOM 199 CB ASP A 16 3.651 -1.625 -7.239 1.00 0.00 C ATOM 200 CG ASP A 16 4.086 -0.277 -7.780 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.715 0.753 -7.178 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.798 -0.251 -8.805 1.00 0.00 O ATOM 0 H ASP A 16 2.088 -0.303 -5.774 1.00 0.00 H new ATOM 0 HA ASP A 16 3.656 -2.716 -5.388 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.307 -2.401 -7.634 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.645 -1.848 -7.593 1.00 0.00 H new ATOM 207 N THR A 17 4.931 -0.640 -3.913 1.00 0.00 N ATOM 208 CA THR A 17 6.086 -0.005 -3.291 1.00 0.00 C ATOM 209 C THR A 17 6.443 -0.684 -1.973 1.00 0.00 C ATOM 210 O THR A 17 7.572 -1.137 -1.783 1.00 0.00 O ATOM 211 CB THR A 17 5.832 1.492 -3.032 1.00 0.00 C ATOM 212 OG1 THR A 17 5.341 2.119 -4.222 1.00 0.00 O ATOM 213 CG2 THR A 17 7.107 2.186 -2.577 1.00 0.00 C ATOM 0 H THR A 17 4.129 -0.757 -3.293 1.00 0.00 H new ATOM 0 HA THR A 17 6.918 -0.110 -3.988 1.00 0.00 H new ATOM 0 HB THR A 17 5.087 1.580 -2.242 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.361 2.139 -4.201 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.903 3.242 -2.400 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.463 1.726 -1.655 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.870 2.088 -3.349 1.00 0.00 H new ATOM 221 N CYS A 18 5.475 -0.750 -1.066 1.00 0.00 N ATOM 222 CA CYS A 18 5.686 -1.374 0.235 1.00 0.00 C ATOM 223 C CYS A 18 4.817 -2.619 0.389 1.00 0.00 C ATOM 224 O CYS A 18 4.607 -3.109 1.498 1.00 0.00 O ATOM 225 CB CYS A 18 5.377 -0.381 1.356 1.00 0.00 C ATOM 226 SG CYS A 18 3.682 0.287 1.311 1.00 0.00 S ATOM 0 H CYS A 18 4.536 -0.379 -1.208 1.00 0.00 H new ATOM 0 HA CYS A 18 6.732 -1.673 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.537 -0.872 2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.084 0.447 1.299 1.00 0.00 H new ATOM 231 N ASP A 19 4.315 -3.126 -0.732 1.00 0.00 N ATOM 232 CA ASP A 19 3.470 -4.314 -0.723 1.00 0.00 C ATOM 233 C ASP A 19 2.262 -4.114 0.186 1.00 0.00 C ATOM 234 O ASP A 19 2.002 -4.922 1.079 1.00 0.00 O ATOM 235 CB ASP A 19 4.273 -5.533 -0.265 1.00 0.00 C ATOM 236 CG ASP A 19 3.737 -6.829 -0.842 1.00 0.00 C ATOM 237 OD1 ASP A 19 3.896 -7.045 -2.061 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.158 -7.625 -0.074 1.00 0.00 O ATOM 0 H ASP A 19 4.479 -2.732 -1.659 1.00 0.00 H new ATOM 0 HA ASP A 19 3.113 -4.484 -1.739 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.315 -5.410 -0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.255 -5.588 0.823 1.00 0.00 H new ATOM 243 N LYS A 20 1.526 -3.033 -0.045 1.00 0.00 N ATOM 244 CA LYS A 20 0.344 -2.725 0.752 1.00 0.00 C ATOM 245 C LYS A 20 -0.927 -2.880 -0.077 1.00 0.00 C ATOM 246 O LYS A 20 -0.868 -3.169 -1.272 1.00 0.00 O ATOM 247 CB LYS A 20 0.434 -1.302 1.307 1.00 0.00 C ATOM 248 CG LYS A 20 1.038 -1.228 2.698 1.00 0.00 C ATOM 249 CD LYS A 20 0.684 0.076 3.392 1.00 0.00 C ATOM 250 CE LYS A 20 0.666 -0.084 4.904 1.00 0.00 C ATOM 251 NZ LYS A 20 0.993 1.191 5.601 1.00 0.00 N ATOM 0 H LYS A 20 1.727 -2.354 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 20 0.303 -3.430 1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.031 -0.693 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.565 -0.866 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.682 -2.067 3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.122 -1.322 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.406 0.844 3.115 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.293 0.418 3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.318 -0.429 5.221 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.382 -0.852 5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.970 1.040 6.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.943 1.507 5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.295 1.917 5.342 1.00 0.00 H new ATOM 265 N SER A 21 -2.074 -2.684 0.565 1.00 0.00 N ATOM 266 CA SER A 21 -3.360 -2.804 -0.113 1.00 0.00 C ATOM 267 C SER A 21 -4.423 -1.963 0.586 1.00 0.00 C ATOM 268 O SER A 21 -4.412 -1.819 1.808 1.00 0.00 O ATOM 269 CB SER A 21 -3.801 -4.268 -0.160 1.00 0.00 C ATOM 270 OG SER A 21 -3.612 -4.898 1.095 1.00 0.00 O ATOM 0 H SER A 21 -2.139 -2.441 1.554 1.00 0.00 H new ATOM 0 HA SER A 21 -3.242 -2.435 -1.132 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.852 -4.326 -0.445 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.234 -4.798 -0.925 1.00 0.00 H new ATOM 0 HG SER A 21 -3.903 -5.832 1.039 1.00 0.00 H new ATOM 276 N PHE A 22 -5.342 -1.410 -0.200 1.00 0.00 N ATOM 277 CA PHE A 22 -6.412 -0.582 0.342 1.00 0.00 C ATOM 278 C PHE A 22 -7.767 -1.013 -0.212 1.00 0.00 C ATOM 279 O PHE A 22 -7.842 -1.832 -1.128 1.00 0.00 O ATOM 280 CB PHE A 22 -6.161 0.892 0.017 1.00 0.00 C ATOM 281 CG PHE A 22 -4.870 1.418 0.577 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.654 0.974 0.084 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.874 2.356 1.596 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.465 1.456 0.598 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.688 2.842 2.114 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.482 2.392 1.614 1.00 0.00 C ATOM 0 H PHE A 22 -5.366 -1.521 -1.214 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.424 -0.711 1.424 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.158 1.022 -1.065 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.986 1.487 0.407 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.635 0.243 -0.711 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.814 2.712 1.990 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.523 1.101 0.206 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.705 3.573 2.909 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.554 2.771 2.016 1.00 0.00 H new ATOM 296 N ARG A 23 -8.835 -0.456 0.350 1.00 0.00 N ATOM 297 CA ARG A 23 -10.187 -0.783 -0.086 1.00 0.00 C ATOM 298 C ARG A 23 -10.751 0.317 -0.980 1.00 0.00 C ATOM 299 O ARG A 23 -11.518 0.046 -1.904 1.00 0.00 O ATOM 300 CB ARG A 23 -11.100 -0.990 1.124 1.00 0.00 C ATOM 301 CG ARG A 23 -10.546 -1.971 2.145 1.00 0.00 C ATOM 302 CD ARG A 23 -11.641 -2.508 3.052 1.00 0.00 C ATOM 303 NE ARG A 23 -12.180 -1.474 3.932 1.00 0.00 N ATOM 304 CZ ARG A 23 -12.754 -1.731 5.102 1.00 0.00 C ATOM 305 NH1 ARG A 23 -12.864 -2.981 5.530 1.00 0.00 N ATOM 306 NH2 ARG A 23 -13.220 -0.736 5.846 1.00 0.00 N ATOM 0 H ARG A 23 -8.790 0.224 1.109 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.142 -1.708 -0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.268 -0.029 1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.071 -1.347 0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.060 -2.799 1.629 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.782 -1.479 2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.445 -2.921 2.443 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.244 -3.326 3.654 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.112 -0.502 3.632 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.507 -3.748 4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.305 -3.175 6.429 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.138 0.227 5.520 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.661 -0.934 6.744 1.00 0.00 H new ATOM 320 N GLN A 24 -10.365 1.557 -0.699 1.00 0.00 N ATOM 321 CA GLN A 24 -10.834 2.697 -1.477 1.00 0.00 C ATOM 322 C GLN A 24 -9.760 3.170 -2.452 1.00 0.00 C ATOM 323 O GLN A 24 -8.622 3.428 -2.059 1.00 0.00 O ATOM 324 CB GLN A 24 -11.237 3.845 -0.549 1.00 0.00 C ATOM 325 CG GLN A 24 -12.087 3.402 0.631 1.00 0.00 C ATOM 326 CD GLN A 24 -13.555 3.274 0.276 1.00 0.00 C ATOM 327 OE1 GLN A 24 -13.937 3.393 -0.888 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.388 3.029 1.281 1.00 0.00 N ATOM 0 H GLN A 24 -9.729 1.798 0.061 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.705 2.379 -2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.337 4.332 -0.175 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.787 4.590 -1.124 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.721 2.443 0.998 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.975 4.119 1.444 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.028 2.938 2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.388 2.932 1.103 1.00 0.00 H new ATOM 337 N ARG A 25 -10.129 3.280 -3.724 1.00 0.00 N ATOM 338 CA ARG A 25 -9.197 3.719 -4.755 1.00 0.00 C ATOM 339 C ARG A 25 -8.545 5.044 -4.369 1.00 0.00 C ATOM 340 O ARG A 25 -7.392 5.303 -4.715 1.00 0.00 O ATOM 341 CB ARG A 25 -9.918 3.865 -6.096 1.00 0.00 C ATOM 342 CG ARG A 25 -8.977 4.012 -7.280 1.00 0.00 C ATOM 343 CD ARG A 25 -9.742 4.248 -8.573 1.00 0.00 C ATOM 344 NE ARG A 25 -10.559 5.456 -8.514 1.00 0.00 N ATOM 345 CZ ARG A 25 -10.880 6.180 -9.580 1.00 0.00 C ATOM 346 NH1 ARG A 25 -10.456 5.818 -10.783 1.00 0.00 N ATOM 347 NH2 ARG A 25 -11.628 7.268 -9.445 1.00 0.00 N ATOM 0 H ARG A 25 -11.067 3.071 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.417 2.963 -4.850 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.554 2.994 -6.254 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.574 4.735 -6.054 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.294 4.843 -7.103 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.367 3.114 -7.375 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.038 4.327 -9.401 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.380 3.389 -8.778 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.903 5.761 -7.603 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.882 4.982 -10.891 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.704 6.376 -11.600 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.957 7.549 -8.521 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.874 7.823 -10.265 1.00 0.00 H new ATOM 361 N SER A 26 -9.290 5.878 -3.651 1.00 0.00 N ATOM 362 CA SER A 26 -8.786 7.177 -3.222 1.00 0.00 C ATOM 363 C SER A 26 -7.850 7.029 -2.026 1.00 0.00 C ATOM 364 O SER A 26 -7.091 7.941 -1.702 1.00 0.00 O ATOM 365 CB SER A 26 -9.948 8.105 -2.862 1.00 0.00 C ATOM 366 OG SER A 26 -9.486 9.267 -2.197 1.00 0.00 O ATOM 0 H SER A 26 -10.245 5.677 -3.354 1.00 0.00 H new ATOM 0 HA SER A 26 -8.225 7.612 -4.049 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.484 8.389 -3.767 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.656 7.575 -2.225 1.00 0.00 H new ATOM 0 HG SER A 26 -10.248 9.844 -1.979 1.00 0.00 H new ATOM 372 N ALA A 27 -7.911 5.872 -1.375 1.00 0.00 N ATOM 373 CA ALA A 27 -7.069 5.602 -0.216 1.00 0.00 C ATOM 374 C ALA A 27 -5.674 5.156 -0.643 1.00 0.00 C ATOM 375 O ALA A 27 -4.682 5.470 0.015 1.00 0.00 O ATOM 376 CB ALA A 27 -7.713 4.548 0.671 1.00 0.00 C ATOM 0 H ALA A 27 -8.535 5.107 -1.631 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.969 6.527 0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.073 4.357 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.685 4.905 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.844 3.626 0.104 1.00 0.00 H new ATOM 382 N LEU A 28 -5.606 4.423 -1.749 1.00 0.00 N ATOM 383 CA LEU A 28 -4.332 3.933 -2.264 1.00 0.00 C ATOM 384 C LEU A 28 -3.653 4.988 -3.132 1.00 0.00 C ATOM 385 O LEU A 28 -2.478 5.299 -2.942 1.00 0.00 O ATOM 386 CB LEU A 28 -4.546 2.652 -3.072 1.00 0.00 C ATOM 387 CG LEU A 28 -3.493 2.348 -4.140 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.348 1.542 -3.547 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.120 1.606 -5.311 1.00 0.00 C ATOM 0 H LEU A 28 -6.417 4.155 -2.306 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.684 3.716 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.585 1.811 -2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.520 2.711 -3.557 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.092 3.293 -4.507 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.609 1.335 -4.321 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.881 2.110 -2.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.732 0.602 -3.151 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.357 1.398 -6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.549 0.667 -4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.905 2.220 -5.753 1.00 0.00 H new ATOM 401 N ASN A 29 -4.403 5.536 -4.083 1.00 0.00 N ATOM 402 CA ASN A 29 -3.874 6.558 -4.979 1.00 0.00 C ATOM 403 C ASN A 29 -3.171 7.660 -4.192 1.00 0.00 C ATOM 404 O ASN A 29 -2.246 8.300 -4.691 1.00 0.00 O ATOM 405 CB ASN A 29 -5.000 7.158 -5.823 1.00 0.00 C ATOM 406 CG ASN A 29 -5.205 6.411 -7.127 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.250 6.139 -7.856 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.454 6.076 -7.427 1.00 0.00 N ATOM 0 H ASN A 29 -5.378 5.290 -4.253 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.146 6.086 -5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.927 7.144 -5.250 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.773 8.202 -6.037 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.653 5.573 -8.291 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.214 6.322 -6.793 1.00 0.00 H new ATOM 415 N SER A 30 -3.617 7.876 -2.958 1.00 0.00 N ATOM 416 CA SER A 30 -3.033 8.903 -2.103 1.00 0.00 C ATOM 417 C SER A 30 -1.833 8.354 -1.338 1.00 0.00 C ATOM 418 O SER A 30 -0.837 9.051 -1.141 1.00 0.00 O ATOM 419 CB SER A 30 -4.080 9.433 -1.121 1.00 0.00 C ATOM 420 OG SER A 30 -4.796 10.522 -1.677 1.00 0.00 O ATOM 0 H SER A 30 -4.381 7.354 -2.528 1.00 0.00 H new ATOM 0 HA SER A 30 -2.693 9.721 -2.738 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.773 8.634 -0.858 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.592 9.748 -0.199 1.00 0.00 H new ATOM 0 HG SER A 30 -5.460 10.841 -1.031 1.00 0.00 H new ATOM 426 N HIS A 31 -1.935 7.100 -0.909 1.00 0.00 N ATOM 427 CA HIS A 31 -0.857 6.457 -0.166 1.00 0.00 C ATOM 428 C HIS A 31 0.414 6.383 -1.006 1.00 0.00 C ATOM 429 O HIS A 31 1.513 6.631 -0.510 1.00 0.00 O ATOM 430 CB HIS A 31 -1.278 5.052 0.269 1.00 0.00 C ATOM 431 CG HIS A 31 -0.133 4.197 0.718 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.369 4.223 2.002 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.607 3.285 0.045 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.369 3.366 2.099 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.534 2.783 0.925 1.00 0.00 N ATOM 0 H HIS A 31 -2.752 6.509 -1.063 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.650 7.058 0.720 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.001 5.133 1.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.785 4.560 -0.561 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.022 4.812 2.759 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.490 3.004 -0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.953 3.174 2.987 1.00 0.00 H new ATOM 443 N ARG A 32 0.256 6.039 -2.280 1.00 0.00 N ATOM 444 CA ARG A 32 1.391 5.930 -3.188 1.00 0.00 C ATOM 445 C ARG A 32 2.171 7.240 -3.244 1.00 0.00 C ATOM 446 O ARG A 32 3.344 7.261 -3.615 1.00 0.00 O ATOM 447 CB ARG A 32 0.915 5.548 -4.591 1.00 0.00 C ATOM 448 CG ARG A 32 0.089 4.273 -4.627 1.00 0.00 C ATOM 449 CD ARG A 32 -0.075 3.755 -6.048 1.00 0.00 C ATOM 450 NE ARG A 32 -0.532 4.799 -6.961 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.151 4.551 -8.110 1.00 0.00 C ATOM 452 NH1 ARG A 32 -1.386 3.301 -8.484 1.00 0.00 N ATOM 453 NH2 ARG A 32 -1.537 5.555 -8.888 1.00 0.00 N ATOM 0 H ARG A 32 -0.647 5.831 -2.706 1.00 0.00 H new ATOM 0 HA ARG A 32 2.051 5.149 -2.810 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.323 6.366 -5.000 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.783 5.427 -5.240 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.568 3.510 -4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.892 4.462 -4.192 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.876 3.356 -6.400 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.788 2.931 -6.053 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.367 5.772 -6.702 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.091 2.527 -7.889 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.861 3.114 -9.367 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.358 6.518 -8.604 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.012 5.363 -9.770 1.00 0.00 H new ATOM 467 N MET A 33 1.510 8.332 -2.872 1.00 0.00 N ATOM 468 CA MET A 33 2.141 9.647 -2.879 1.00 0.00 C ATOM 469 C MET A 33 3.235 9.730 -1.819 1.00 0.00 C ATOM 470 O MET A 33 4.338 10.206 -2.088 1.00 0.00 O ATOM 471 CB MET A 33 1.097 10.739 -2.639 1.00 0.00 C ATOM 472 CG MET A 33 -0.045 10.718 -3.642 1.00 0.00 C ATOM 473 SD MET A 33 -0.868 12.316 -3.790 1.00 0.00 S ATOM 474 CE MET A 33 -2.523 11.803 -4.244 1.00 0.00 C ATOM 0 H MET A 33 0.538 8.332 -2.562 1.00 0.00 H new ATOM 0 HA MET A 33 2.596 9.799 -3.858 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.690 10.626 -1.634 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.586 11.712 -2.677 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.339 10.419 -4.618 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.773 9.965 -3.342 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.925 12.489 -4.989 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.491 10.795 -4.659 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.162 11.812 -3.361 1.00 0.00 H new ATOM 484 N ILE A 34 2.921 9.266 -0.614 1.00 0.00 N ATOM 485 CA ILE A 34 3.877 9.288 0.486 1.00 0.00 C ATOM 486 C ILE A 34 5.226 8.722 0.053 1.00 0.00 C ATOM 487 O ILE A 34 6.267 9.080 0.604 1.00 0.00 O ATOM 488 CB ILE A 34 3.362 8.487 1.696 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.699 7.003 1.535 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.862 8.680 1.859 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.897 6.099 2.444 1.00 0.00 C ATOM 0 H ILE A 34 2.012 8.870 -0.375 1.00 0.00 H new ATOM 0 HA ILE A 34 3.999 10.331 0.777 1.00 0.00 H new ATOM 0 HB ILE A 34 3.856 8.857 2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.526 6.710 0.500 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.760 6.856 1.735 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.513 8.108 2.718 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.646 9.737 2.015 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.351 8.334 0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.188 5.062 2.275 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.089 6.365 3.483 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.835 6.217 2.229 1.00 0.00 H new ATOM 503 N HIS A 35 5.199 7.837 -0.938 1.00 0.00 N ATOM 504 CA HIS A 35 6.420 7.222 -1.448 1.00 0.00 C ATOM 505 C HIS A 35 7.073 8.107 -2.506 1.00 0.00 C ATOM 506 O HIS A 35 7.859 7.634 -3.327 1.00 0.00 O ATOM 507 CB HIS A 35 6.116 5.844 -2.035 1.00 0.00 C ATOM 508 CG HIS A 35 5.527 4.887 -1.045 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.072 4.664 0.202 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.432 4.095 -1.123 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.338 3.775 0.847 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.337 3.414 0.065 1.00 0.00 N ATOM 0 H HIS A 35 4.345 7.529 -1.404 1.00 0.00 H new ATOM 0 HA HIS A 35 7.115 7.108 -0.616 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.426 5.959 -2.871 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.036 5.418 -2.436 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.910 5.115 0.569 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.759 4.014 -1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.525 3.406 1.845 1.00 0.00 H new ATOM 520 N THR A 36 6.741 9.394 -2.481 1.00 0.00 N ATOM 521 CA THR A 36 7.293 10.344 -3.438 1.00 0.00 C ATOM 522 C THR A 36 8.011 11.486 -2.728 1.00 0.00 C ATOM 523 O THR A 36 9.101 11.892 -3.129 1.00 0.00 O ATOM 524 CB THR A 36 6.194 10.929 -4.346 1.00 0.00 C ATOM 525 OG1 THR A 36 5.435 11.908 -3.628 1.00 0.00 O ATOM 526 CG2 THR A 36 5.268 9.833 -4.851 1.00 0.00 C ATOM 0 H THR A 36 6.092 9.802 -1.808 1.00 0.00 H new ATOM 0 HA THR A 36 8.008 9.795 -4.052 1.00 0.00 H new ATOM 0 HB THR A 36 6.675 11.400 -5.203 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.647 11.483 -3.229 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.501 10.271 -5.490 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.844 9.105 -5.422 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.795 9.337 -4.003 1.00 0.00 H new ATOM 534 N GLY A 37 7.392 12.002 -1.670 1.00 0.00 N ATOM 535 CA GLY A 37 7.987 13.092 -0.921 1.00 0.00 C ATOM 536 C GLY A 37 9.387 12.767 -0.437 1.00 0.00 C ATOM 537 O GLY A 37 10.369 13.064 -1.116 1.00 0.00 O ATOM 0 H GLY A 37 6.489 11.684 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.020 13.983 -1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.355 13.328 -0.064 1.00 0.00 H new ATOM 541 N GLU A 38 9.477 12.157 0.741 1.00 0.00 N ATOM 542 CA GLU A 38 10.768 11.794 1.315 1.00 0.00 C ATOM 543 C GLU A 38 11.689 13.008 1.395 1.00 0.00 C ATOM 544 O GLU A 38 12.913 12.875 1.403 1.00 0.00 O ATOM 545 CB GLU A 38 11.429 10.693 0.484 1.00 0.00 C ATOM 546 CG GLU A 38 10.452 9.650 -0.032 1.00 0.00 C ATOM 547 CD GLU A 38 10.300 8.474 0.914 1.00 0.00 C ATOM 548 OE1 GLU A 38 11.210 8.255 1.741 1.00 0.00 O ATOM 549 OE2 GLU A 38 9.270 7.773 0.828 1.00 0.00 O ATOM 0 H GLU A 38 8.673 11.904 1.316 1.00 0.00 H new ATOM 0 HA GLU A 38 10.596 11.423 2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.943 11.148 -0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.189 10.199 1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.478 10.115 -0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.791 9.289 -1.003 1.00 0.00 H new ATOM 556 N LYS A 39 11.091 14.194 1.452 1.00 0.00 N ATOM 557 CA LYS A 39 11.855 15.433 1.531 1.00 0.00 C ATOM 558 C LYS A 39 13.033 15.286 2.489 1.00 0.00 C ATOM 559 O LYS A 39 12.881 15.330 3.710 1.00 0.00 O ATOM 560 CB LYS A 39 10.954 16.583 1.988 1.00 0.00 C ATOM 561 CG LYS A 39 11.661 17.927 2.034 1.00 0.00 C ATOM 562 CD LYS A 39 10.719 19.037 2.470 1.00 0.00 C ATOM 563 CE LYS A 39 9.986 19.644 1.283 1.00 0.00 C ATOM 564 NZ LYS A 39 10.907 20.402 0.391 1.00 0.00 N ATOM 0 H LYS A 39 10.079 14.323 1.445 1.00 0.00 H new ATOM 0 HA LYS A 39 12.243 15.655 0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.100 16.654 1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.561 16.354 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.504 17.872 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.068 18.159 1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.995 18.642 3.183 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.284 19.813 2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.499 18.852 0.714 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.200 20.308 1.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.362 21.089 -0.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.612 20.906 0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.392 19.741 -0.250 1.00 0.00 H new ATOM 578 N PRO A 40 14.237 15.107 1.925 1.00 0.00 N ATOM 579 CA PRO A 40 15.464 14.952 2.711 1.00 0.00 C ATOM 580 C PRO A 40 15.874 16.245 3.408 1.00 0.00 C ATOM 581 O PRO A 40 15.454 17.333 3.015 1.00 0.00 O ATOM 582 CB PRO A 40 16.508 14.555 1.664 1.00 0.00 C ATOM 583 CG PRO A 40 15.991 15.113 0.383 1.00 0.00 C ATOM 584 CD PRO A 40 14.492 15.044 0.476 1.00 0.00 C ATOM 0 HA PRO A 40 15.345 14.223 3.512 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.488 14.965 1.907 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.620 13.472 1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.326 16.140 0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.356 14.538 -0.468 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.018 15.872 -0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.104 14.124 0.039 1.00 0.00 H new ATOM 592 N SER A 41 16.697 16.118 4.444 1.00 0.00 N ATOM 593 CA SER A 41 17.161 17.277 5.197 1.00 0.00 C ATOM 594 C SER A 41 18.629 17.567 4.899 1.00 0.00 C ATOM 595 O SER A 41 19.244 16.913 4.057 1.00 0.00 O ATOM 596 CB SER A 41 16.971 17.046 6.698 1.00 0.00 C ATOM 597 OG SER A 41 15.603 17.133 7.057 1.00 0.00 O ATOM 0 H SER A 41 17.056 15.225 4.781 1.00 0.00 H new ATOM 0 HA SER A 41 16.568 18.139 4.890 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.360 16.065 6.971 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.545 17.784 7.258 1.00 0.00 H new ATOM 0 HG SER A 41 15.507 16.980 8.020 1.00 0.00 H new ATOM 603 N GLY A 42 19.184 18.554 5.595 1.00 0.00 N ATOM 604 CA GLY A 42 20.575 18.915 5.391 1.00 0.00 C ATOM 605 C GLY A 42 21.440 18.596 6.595 1.00 0.00 C ATOM 606 O GLY A 42 22.207 17.633 6.597 1.00 0.00 O ATOM 0 H GLY A 42 18.695 19.110 6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.961 18.385 4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.642 19.981 5.171 1.00 0.00 H new ATOM 610 N PRO A 43 21.321 19.418 7.648 1.00 0.00 N ATOM 611 CA PRO A 43 22.092 19.239 8.882 1.00 0.00 C ATOM 612 C PRO A 43 21.650 18.010 9.668 1.00 0.00 C ATOM 613 O PRO A 43 22.180 17.724 10.742 1.00 0.00 O ATOM 614 CB PRO A 43 21.795 20.515 9.674 1.00 0.00 C ATOM 615 CG PRO A 43 20.472 20.977 9.166 1.00 0.00 C ATOM 616 CD PRO A 43 20.426 20.585 7.715 1.00 0.00 C ATOM 0 HA PRO A 43 23.152 19.082 8.681 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.761 20.317 10.745 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.566 21.269 9.514 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.657 20.513 9.722 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.364 22.055 9.283 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.414 20.334 7.399 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.770 21.393 7.069 1.00 0.00 H new ATOM 624 N SER A 44 20.677 17.285 9.126 1.00 0.00 N ATOM 625 CA SER A 44 20.161 16.087 9.779 1.00 0.00 C ATOM 626 C SER A 44 20.590 14.831 9.027 1.00 0.00 C ATOM 627 O SER A 44 19.881 14.352 8.142 1.00 0.00 O ATOM 628 CB SER A 44 18.635 16.146 9.868 1.00 0.00 C ATOM 629 OG SER A 44 18.157 15.368 10.952 1.00 0.00 O ATOM 0 H SER A 44 20.230 17.506 8.236 1.00 0.00 H new ATOM 0 HA SER A 44 20.575 16.045 10.786 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.314 17.181 9.990 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.199 15.785 8.937 1.00 0.00 H new ATOM 0 HG SER A 44 17.179 15.424 10.988 1.00 0.00 H new ATOM 635 N SER A 45 21.756 14.303 9.386 1.00 0.00 N ATOM 636 CA SER A 45 22.283 13.105 8.743 1.00 0.00 C ATOM 637 C SER A 45 22.624 12.038 9.779 1.00 0.00 C ATOM 638 O SER A 45 23.259 12.323 10.793 1.00 0.00 O ATOM 639 CB SER A 45 23.526 13.448 7.918 1.00 0.00 C ATOM 640 OG SER A 45 23.180 14.177 6.754 1.00 0.00 O ATOM 0 H SER A 45 22.354 14.686 10.119 1.00 0.00 H new ATOM 0 HA SER A 45 21.514 12.710 8.080 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.219 14.032 8.524 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.044 12.531 7.636 1.00 0.00 H new ATOM 0 HG SER A 45 23.991 14.385 6.245 1.00 0.00 H new ATOM 646 N GLY A 46 22.197 10.807 9.514 1.00 0.00 N ATOM 647 CA GLY A 46 22.466 9.715 10.431 1.00 0.00 C ATOM 648 C GLY A 46 23.932 9.617 10.802 1.00 0.00 C ATOM 649 O GLY A 46 24.766 10.194 10.105 1.00 0.00 O ATOM 0 H GLY A 46 21.670 10.547 8.681 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.874 9.850 11.336 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.146 8.777 9.978 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.136 1.886 -0.093 1.00 0.00 ZN