USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= -0.0321 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 67:sc= 1.27 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.313 X(o=-0.31,f=-0.38) USER MOD Single : A 14 SER OG : rot 87:sc= 1.13 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00771 X(o=-0.0077,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.303 X(o=-0.3,f=-0.011) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 9:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.071 7.370 0.883 1.00 0.00 N ATOM 2 CA ALA A 1 -1.233 6.140 1.647 1.00 0.00 C ATOM 3 C ALA A 1 -1.786 5.019 0.772 1.00 0.00 C ATOM 4 O ALA A 1 -2.987 4.958 0.512 1.00 0.00 O ATOM 5 CB ALA A 1 -2.142 6.376 2.843 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.694 8.116 1.502 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.411 7.206 0.096 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.993 7.668 0.505 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.251 5.834 2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.253 5.448 3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.705 7.139 3.487 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.120 6.710 2.496 1.00 0.00 H new ATOM 11 N ALA A 2 -0.902 4.136 0.321 1.00 0.00 N ATOM 12 CA ALA A 2 -1.303 3.017 -0.524 1.00 0.00 C ATOM 13 C ALA A 2 -2.339 2.144 0.177 1.00 0.00 C ATOM 14 O ALA A 2 -2.494 2.205 1.397 1.00 0.00 O ATOM 15 CB ALA A 2 -0.088 2.188 -0.914 1.00 0.00 C ATOM 0 H ALA A 2 0.096 4.173 0.526 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.758 3.421 -1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.402 1.356 -1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.618 2.812 -1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.392 1.801 -0.015 1.00 0.00 H new ATOM 21 N CYS A 3 -3.046 1.333 -0.602 1.00 0.00 N ATOM 22 CA CYS A 3 -4.069 0.448 -0.057 1.00 0.00 C ATOM 23 C CYS A 3 -3.916 -0.965 -0.612 1.00 0.00 C ATOM 24 O CYS A 3 -3.590 -1.151 -1.784 1.00 0.00 O ATOM 25 CB CYS A 3 -5.464 0.987 -0.380 1.00 0.00 C ATOM 26 SG CYS A 3 -6.728 0.567 0.863 1.00 0.00 S ATOM 0 H CYS A 3 -2.929 1.270 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.943 0.410 1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.410 2.071 -0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.778 0.597 -1.348 1.00 0.00 H new ATOM 31 N SER A 4 -4.156 -1.958 0.239 1.00 0.00 N ATOM 32 CA SER A 4 -4.042 -3.355 -0.165 1.00 0.00 C ATOM 33 C SER A 4 -4.348 -4.285 1.005 1.00 0.00 C ATOM 34 O SER A 4 -4.761 -3.839 2.076 1.00 0.00 O ATOM 35 CB SER A 4 -2.639 -3.639 -0.704 1.00 0.00 C ATOM 36 OG SER A 4 -2.585 -3.453 -2.108 1.00 0.00 O ATOM 0 H SER A 4 -4.430 -1.821 1.212 1.00 0.00 H new ATOM 0 HA SER A 4 -4.771 -3.540 -0.954 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.919 -2.980 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.351 -4.661 -0.458 1.00 0.00 H new ATOM 0 HG SER A 4 -2.708 -2.504 -2.317 1.00 0.00 H new ATOM 42 N ASP A 5 -4.142 -5.580 0.793 1.00 0.00 N ATOM 43 CA ASP A 5 -4.394 -6.574 1.829 1.00 0.00 C ATOM 44 C ASP A 5 -3.096 -6.976 2.523 1.00 0.00 C ATOM 45 O ASP A 5 -2.063 -7.150 1.877 1.00 0.00 O ATOM 46 CB ASP A 5 -5.069 -7.808 1.228 1.00 0.00 C ATOM 47 CG ASP A 5 -5.915 -7.473 0.016 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.338 -7.288 -1.076 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.153 -7.394 0.159 1.00 0.00 O ATOM 0 H ASP A 5 -3.801 -5.966 -0.087 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.059 -6.130 2.570 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.307 -8.534 0.946 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.695 -8.281 1.985 1.00 0.00 H new ATOM 54 N ARG A 6 -3.158 -7.122 3.843 1.00 0.00 N ATOM 55 CA ARG A 6 -1.988 -7.501 4.625 1.00 0.00 C ATOM 56 C ARG A 6 -2.216 -8.833 5.335 1.00 0.00 C ATOM 57 O ARG A 6 -1.271 -9.568 5.616 1.00 0.00 O ATOM 58 CB ARG A 6 -1.659 -6.414 5.650 1.00 0.00 C ATOM 59 CG ARG A 6 -2.880 -5.662 6.153 1.00 0.00 C ATOM 60 CD ARG A 6 -3.207 -4.473 5.264 1.00 0.00 C ATOM 61 NE ARG A 6 -2.300 -3.351 5.494 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.297 -2.625 6.606 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.148 -2.902 7.585 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.441 -1.620 6.742 1.00 0.00 N ATOM 0 H ARG A 6 -4.006 -6.983 4.393 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.146 -7.613 3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.148 -6.869 6.498 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.964 -5.703 5.203 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.735 -6.337 6.189 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.703 -5.318 7.172 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.151 -4.776 4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.233 -4.154 5.449 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.633 -3.112 4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.807 -3.674 7.485 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.144 -2.343 8.438 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.784 -1.404 5.992 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.440 -1.063 7.597 1.00 0.00 H new ATOM 78 N ALA A 7 -3.478 -9.134 5.624 1.00 0.00 N ATOM 79 CA ALA A 7 -3.831 -10.377 6.299 1.00 0.00 C ATOM 80 C ALA A 7 -3.218 -11.580 5.591 1.00 0.00 C ATOM 81 O ALA A 7 -2.632 -11.448 4.516 1.00 0.00 O ATOM 82 CB ALA A 7 -5.343 -10.523 6.380 1.00 0.00 C ATOM 0 H ALA A 7 -4.272 -8.534 5.401 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.426 -10.339 7.310 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.592 -11.456 6.886 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.760 -9.685 6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.762 -10.534 5.374 1.00 0.00 H new ATOM 88 N HIS A 8 -3.357 -12.753 6.200 1.00 0.00 N ATOM 89 CA HIS A 8 -2.817 -13.981 5.627 1.00 0.00 C ATOM 90 C HIS A 8 -3.264 -14.147 4.178 1.00 0.00 C ATOM 91 O HIS A 8 -2.574 -14.770 3.373 1.00 0.00 O ATOM 92 CB HIS A 8 -3.259 -15.191 6.451 1.00 0.00 C ATOM 93 CG HIS A 8 -2.309 -15.543 7.554 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.463 -16.631 7.501 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.073 -14.944 8.745 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.750 -16.687 8.611 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.100 -15.673 9.382 1.00 0.00 N ATOM 0 H HIS A 8 -3.839 -12.879 7.090 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.729 -13.914 5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.241 -14.990 6.879 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.369 -16.050 5.789 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.560 -14.057 9.123 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.007 -17.434 8.848 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.710 -15.465 10.302 1.00 0.00 H new ATOM 105 N GLY A 9 -4.424 -13.584 3.853 1.00 0.00 N ATOM 106 CA GLY A 9 -4.943 -13.682 2.502 1.00 0.00 C ATOM 107 C GLY A 9 -6.290 -14.376 2.447 1.00 0.00 C ATOM 108 O GLY A 9 -7.275 -13.801 1.983 1.00 0.00 O ATOM 0 H GLY A 9 -5.013 -13.062 4.502 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.035 -12.682 2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.232 -14.227 1.881 1.00 0.00 H new ATOM 112 N HIS A 10 -6.334 -15.618 2.920 1.00 0.00 N ATOM 113 CA HIS A 10 -7.570 -16.392 2.922 1.00 0.00 C ATOM 114 C HIS A 10 -8.529 -15.882 3.994 1.00 0.00 C ATOM 115 O HIS A 10 -9.719 -16.196 3.975 1.00 0.00 O ATOM 116 CB HIS A 10 -7.268 -17.873 3.154 1.00 0.00 C ATOM 117 CG HIS A 10 -6.400 -18.128 4.347 1.00 0.00 C ATOM 118 ND1 HIS A 10 -6.894 -18.221 5.631 1.00 0.00 N ATOM 119 CD2 HIS A 10 -5.062 -18.311 4.446 1.00 0.00 C ATOM 120 CE1 HIS A 10 -5.897 -18.449 6.468 1.00 0.00 C ATOM 121 NE2 HIS A 10 -4.775 -18.508 5.774 1.00 0.00 N ATOM 0 H HIS A 10 -5.528 -16.109 3.307 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.046 -16.274 1.948 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.207 -18.412 3.277 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.781 -18.279 2.267 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.353 -18.303 3.632 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.985 -18.567 7.538 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.846 -18.673 6.162 1.00 0.00 H new ATOM 129 N ILE A 11 -8.002 -15.095 4.926 1.00 0.00 N ATOM 130 CA ILE A 11 -8.812 -14.542 6.005 1.00 0.00 C ATOM 131 C ILE A 11 -9.781 -13.488 5.480 1.00 0.00 C ATOM 132 O ILE A 11 -10.969 -13.504 5.803 1.00 0.00 O ATOM 133 CB ILE A 11 -7.934 -13.915 7.103 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.979 -14.961 7.683 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.803 -13.317 8.199 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.358 -15.418 9.075 1.00 0.00 C ATOM 0 H ILE A 11 -7.019 -14.826 4.956 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.377 -15.370 6.432 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.340 -13.115 6.660 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.953 -15.826 7.020 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.971 -14.547 7.707 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.168 -12.878 8.968 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.445 -12.545 7.774 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.420 -14.099 8.641 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.638 -16.159 9.423 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.356 -14.564 9.752 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.353 -15.861 9.054 1.00 0.00 H new ATOM 148 N CYS A 12 -9.266 -12.572 4.667 1.00 0.00 N ATOM 149 CA CYS A 12 -10.084 -11.510 4.094 1.00 0.00 C ATOM 150 C CYS A 12 -11.264 -12.089 3.319 1.00 0.00 C ATOM 151 O CYS A 12 -12.393 -11.616 3.443 1.00 0.00 O ATOM 152 CB CYS A 12 -9.239 -10.626 3.174 1.00 0.00 C ATOM 153 SG CYS A 12 -7.705 -10.009 3.938 1.00 0.00 S ATOM 0 H CYS A 12 -8.285 -12.544 4.390 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.473 -10.904 4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.984 -11.192 2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.840 -9.775 2.853 1.00 0.00 H new ATOM 158 N GLU A 13 -10.992 -13.117 2.520 1.00 0.00 N ATOM 159 CA GLU A 13 -12.031 -13.760 1.725 1.00 0.00 C ATOM 160 C GLU A 13 -12.919 -14.640 2.600 1.00 0.00 C ATOM 161 O GLU A 13 -14.138 -14.670 2.433 1.00 0.00 O ATOM 162 CB GLU A 13 -11.404 -14.598 0.609 1.00 0.00 C ATOM 163 CG GLU A 13 -11.210 -13.835 -0.690 1.00 0.00 C ATOM 164 CD GLU A 13 -12.239 -14.202 -1.742 1.00 0.00 C ATOM 165 OE1 GLU A 13 -13.442 -14.235 -1.409 1.00 0.00 O ATOM 166 OE2 GLU A 13 -11.841 -14.457 -2.898 1.00 0.00 O ATOM 0 H GLU A 13 -10.062 -13.521 2.407 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.648 -12.980 1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.438 -14.974 0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.035 -15.466 0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.266 -12.765 -0.490 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.211 -14.035 -1.079 1.00 0.00 H new ATOM 173 N SER A 14 -12.298 -15.357 3.531 1.00 0.00 N ATOM 174 CA SER A 14 -13.030 -16.242 4.430 1.00 0.00 C ATOM 175 C SER A 14 -14.053 -15.459 5.248 1.00 0.00 C ATOM 176 O SER A 14 -15.016 -16.026 5.766 1.00 0.00 O ATOM 177 CB SER A 14 -12.062 -16.969 5.364 1.00 0.00 C ATOM 178 OG SER A 14 -11.431 -18.052 4.702 1.00 0.00 O ATOM 0 H SER A 14 -11.289 -15.342 3.683 1.00 0.00 H new ATOM 0 HA SER A 14 -13.560 -16.977 3.825 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.307 -16.271 5.726 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.601 -17.337 6.237 1.00 0.00 H new ATOM 0 HG SER A 14 -10.630 -17.730 4.238 1.00 0.00 H new ATOM 184 N PHE A 15 -13.838 -14.153 5.360 1.00 0.00 N ATOM 185 CA PHE A 15 -14.739 -13.291 6.116 1.00 0.00 C ATOM 186 C PHE A 15 -14.902 -11.939 5.429 1.00 0.00 C ATOM 187 O PHE A 15 -14.963 -10.899 6.085 1.00 0.00 O ATOM 188 CB PHE A 15 -14.215 -13.093 7.540 1.00 0.00 C ATOM 189 CG PHE A 15 -14.157 -14.363 8.339 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.318 -14.956 8.808 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.941 -14.963 8.623 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.267 -16.125 9.544 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.884 -16.132 9.358 1.00 0.00 C ATOM 194 CZ PHE A 15 -14.049 -16.713 9.820 1.00 0.00 C ATOM 0 H PHE A 15 -13.047 -13.668 4.937 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.714 -13.776 6.160 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.217 -12.656 7.494 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -14.853 -12.377 8.057 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.274 -14.500 8.596 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.027 -14.512 8.266 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -16.179 -16.578 9.903 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.930 -16.591 9.571 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.007 -17.626 10.396 1.00 0.00 H new ATOM 204 N LYS A 16 -14.973 -11.961 4.102 1.00 0.00 N ATOM 205 CA LYS A 16 -15.130 -10.738 3.323 1.00 0.00 C ATOM 206 C LYS A 16 -16.528 -10.155 3.501 1.00 0.00 C ATOM 207 O LYS A 16 -16.716 -8.940 3.448 1.00 0.00 O ATOM 208 CB LYS A 16 -14.865 -11.015 1.842 1.00 0.00 C ATOM 209 CG LYS A 16 -15.656 -12.189 1.292 1.00 0.00 C ATOM 210 CD LYS A 16 -16.368 -11.826 0.000 1.00 0.00 C ATOM 211 CE LYS A 16 -17.785 -11.341 0.262 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.786 -12.085 -0.553 1.00 0.00 N ATOM 0 H LYS A 16 -14.924 -12.813 3.543 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.404 -10.010 3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.107 -10.122 1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.801 -11.207 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.985 -13.030 1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.387 -12.515 2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.807 -11.050 -0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.395 -12.695 -0.658 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.019 -11.458 1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.852 -10.277 0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.739 -11.725 -0.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.578 -11.953 -1.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.740 -13.097 -0.320 1.00 0.00 H new ATOM 226 N SER A 17 -17.506 -11.030 3.713 1.00 0.00 N ATOM 227 CA SER A 17 -18.888 -10.602 3.896 1.00 0.00 C ATOM 228 C SER A 17 -19.084 -9.974 5.272 1.00 0.00 C ATOM 229 O SER A 17 -20.119 -9.366 5.548 1.00 0.00 O ATOM 230 CB SER A 17 -19.839 -11.788 3.724 1.00 0.00 C ATOM 231 OG SER A 17 -20.246 -11.924 2.374 1.00 0.00 O ATOM 0 H SER A 17 -17.367 -12.039 3.762 1.00 0.00 H new ATOM 0 HA SER A 17 -19.114 -9.852 3.138 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.347 -12.703 4.053 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.714 -11.651 4.359 1.00 0.00 H new ATOM 0 HG SER A 17 -20.852 -12.690 2.291 1.00 0.00 H new ATOM 237 N PHE A 18 -18.083 -10.125 6.133 1.00 0.00 N ATOM 238 CA PHE A 18 -18.144 -9.574 7.482 1.00 0.00 C ATOM 239 C PHE A 18 -17.385 -8.253 7.564 1.00 0.00 C ATOM 240 O PHE A 18 -17.104 -7.752 8.654 1.00 0.00 O ATOM 241 CB PHE A 18 -17.568 -10.570 8.489 1.00 0.00 C ATOM 242 CG PHE A 18 -18.251 -11.908 8.466 1.00 0.00 C ATOM 243 CD1 PHE A 18 -17.944 -12.840 7.488 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.200 -12.233 9.423 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.570 -14.073 7.465 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.829 -13.464 9.404 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.514 -14.384 8.423 1.00 0.00 C ATOM 0 H PHE A 18 -17.219 -10.625 5.920 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.190 -9.387 7.725 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.507 -10.709 8.284 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.646 -10.148 9.491 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.208 -12.601 6.735 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.451 -11.517 10.192 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.321 -14.792 6.698 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.566 -13.706 10.155 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.006 -15.345 8.406 1.00 0.00 H new ATOM 257 N CYS A 19 -17.054 -7.694 6.405 1.00 0.00 N ATOM 258 CA CYS A 19 -16.326 -6.432 6.344 1.00 0.00 C ATOM 259 C CYS A 19 -17.207 -5.273 6.801 1.00 0.00 C ATOM 260 O CYS A 19 -16.710 -4.221 7.204 1.00 0.00 O ATOM 261 CB CYS A 19 -15.824 -6.177 4.922 1.00 0.00 C ATOM 262 SG CYS A 19 -14.163 -6.844 4.588 1.00 0.00 S ATOM 0 H CYS A 19 -17.279 -8.095 5.495 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.471 -6.502 7.016 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.529 -6.616 4.216 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.816 -5.103 4.738 1.00 0.00 H new ATOM 267 N LYS A 20 -18.519 -5.473 6.735 1.00 0.00 N ATOM 268 CA LYS A 20 -19.471 -4.447 7.142 1.00 0.00 C ATOM 269 C LYS A 20 -19.999 -4.721 8.547 1.00 0.00 C ATOM 270 O LYS A 20 -21.010 -4.154 8.962 1.00 0.00 O ATOM 271 CB LYS A 20 -20.637 -4.382 6.152 1.00 0.00 C ATOM 272 CG LYS A 20 -21.293 -5.727 5.897 1.00 0.00 C ATOM 273 CD LYS A 20 -22.768 -5.706 6.261 1.00 0.00 C ATOM 274 CE LYS A 20 -23.586 -4.945 5.229 1.00 0.00 C ATOM 275 NZ LYS A 20 -25.041 -4.968 5.548 1.00 0.00 N ATOM 0 H LYS A 20 -18.947 -6.337 6.403 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.953 -3.488 7.148 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.387 -3.688 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.277 -3.977 5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.180 -5.994 4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.785 -6.497 6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.139 -6.728 6.339 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.896 -5.245 7.240 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -23.241 -3.912 5.182 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.423 -5.381 4.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -25.564 -4.439 4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -25.376 -5.952 5.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -25.200 -4.529 6.477 1.00 0.00 H new ATOM 289 N ASP A 21 -19.307 -5.591 9.275 1.00 0.00 N ATOM 290 CA ASP A 21 -19.704 -5.938 10.634 1.00 0.00 C ATOM 291 C ASP A 21 -19.248 -4.869 11.623 1.00 0.00 C ATOM 292 O ASP A 21 -18.116 -4.392 11.558 1.00 0.00 O ATOM 293 CB ASP A 21 -19.122 -7.296 11.028 1.00 0.00 C ATOM 294 CG ASP A 21 -19.913 -8.454 10.452 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.427 -8.317 9.322 1.00 0.00 O ATOM 296 OD2 ASP A 21 -20.019 -9.497 11.132 1.00 0.00 O ATOM 0 H ASP A 21 -18.468 -6.069 8.946 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.792 -5.996 10.664 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -18.089 -7.359 10.685 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -19.102 -7.378 12.115 1.00 0.00 H new ATOM 301 N SER A 22 -20.139 -4.497 12.537 1.00 0.00 N ATOM 302 CA SER A 22 -19.830 -3.481 13.536 1.00 0.00 C ATOM 303 C SER A 22 -19.019 -4.077 14.683 1.00 0.00 C ATOM 304 O SER A 22 -18.629 -3.372 15.613 1.00 0.00 O ATOM 305 CB SER A 22 -21.119 -2.859 14.077 1.00 0.00 C ATOM 306 OG SER A 22 -21.501 -1.731 13.310 1.00 0.00 O ATOM 0 H SER A 22 -21.080 -4.884 12.606 1.00 0.00 H new ATOM 0 HA SER A 22 -19.234 -2.704 13.057 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.918 -3.600 14.063 1.00 0.00 H new ATOM 0 HB3 SER A 22 -20.976 -2.564 15.117 1.00 0.00 H new ATOM 0 HG SER A 22 -22.328 -1.352 13.675 1.00 0.00 H new ATOM 312 N GLY A 23 -18.769 -5.381 14.609 1.00 0.00 N ATOM 313 CA GLY A 23 -18.006 -6.050 15.646 1.00 0.00 C ATOM 314 C GLY A 23 -16.513 -5.997 15.393 1.00 0.00 C ATOM 315 O GLY A 23 -16.068 -5.468 14.375 1.00 0.00 O ATOM 0 H GLY A 23 -19.081 -5.986 13.849 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.225 -5.588 16.609 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.323 -7.091 15.712 1.00 0.00 H new ATOM 319 N ARG A 24 -15.737 -6.544 16.323 1.00 0.00 N ATOM 320 CA ARG A 24 -14.285 -6.554 16.197 1.00 0.00 C ATOM 321 C ARG A 24 -13.858 -7.192 14.878 1.00 0.00 C ATOM 322 O ARG A 24 -12.967 -6.689 14.194 1.00 0.00 O ATOM 323 CB ARG A 24 -13.655 -7.311 17.368 1.00 0.00 C ATOM 324 CG ARG A 24 -14.218 -8.709 17.564 1.00 0.00 C ATOM 325 CD ARG A 24 -14.443 -9.018 19.036 1.00 0.00 C ATOM 326 NE ARG A 24 -15.848 -9.283 19.331 1.00 0.00 N ATOM 327 CZ ARG A 24 -16.741 -8.330 19.570 1.00 0.00 C ATOM 328 NH1 ARG A 24 -16.377 -7.055 19.548 1.00 0.00 N ATOM 329 NH2 ARG A 24 -18.002 -8.650 19.831 1.00 0.00 N ATOM 0 H ARG A 24 -16.090 -6.986 17.172 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.938 -5.521 16.211 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.579 -7.381 17.207 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.804 -6.737 18.283 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.160 -8.802 17.024 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.532 -9.442 17.138 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.844 -9.883 19.321 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.098 -8.178 19.639 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.161 -10.254 19.355 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.409 -6.804 19.347 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.065 -6.325 19.732 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.287 -9.629 19.848 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.687 -7.917 20.014 1.00 0.00 H new ATOM 343 N ASN A 25 -14.499 -8.302 14.528 1.00 0.00 N ATOM 344 CA ASN A 25 -14.185 -9.009 13.292 1.00 0.00 C ATOM 345 C ASN A 25 -14.223 -8.060 12.098 1.00 0.00 C ATOM 346 O ASN A 25 -13.408 -8.164 11.182 1.00 0.00 O ATOM 347 CB ASN A 25 -15.169 -10.160 13.074 1.00 0.00 C ATOM 348 CG ASN A 25 -14.687 -11.458 13.694 1.00 0.00 C ATOM 349 OD1 ASN A 25 -13.569 -11.904 13.438 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.532 -12.070 14.516 1.00 0.00 N ATOM 0 H ASN A 25 -15.239 -8.731 15.083 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.177 -9.414 13.380 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.136 -9.894 13.501 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.322 -10.306 12.005 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.263 -12.946 14.964 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.449 -11.664 14.699 1.00 0.00 H new ATOM 357 N GLY A 26 -15.177 -7.133 12.115 1.00 0.00 N ATOM 358 CA GLY A 26 -15.303 -6.179 11.030 1.00 0.00 C ATOM 359 C GLY A 26 -14.160 -5.185 10.995 1.00 0.00 C ATOM 360 O GLY A 26 -13.579 -4.931 9.939 1.00 0.00 O ATOM 0 H GLY A 26 -15.864 -7.027 12.861 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.343 -6.715 10.082 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.245 -5.641 11.132 1.00 0.00 H new ATOM 364 N VAL A 27 -13.835 -4.618 12.153 1.00 0.00 N ATOM 365 CA VAL A 27 -12.753 -3.645 12.251 1.00 0.00 C ATOM 366 C VAL A 27 -11.434 -4.239 11.768 1.00 0.00 C ATOM 367 O VAL A 27 -10.711 -3.621 10.987 1.00 0.00 O ATOM 368 CB VAL A 27 -12.579 -3.144 13.697 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.573 -2.004 13.749 1.00 0.00 C ATOM 370 CG2 VAL A 27 -13.918 -2.711 14.275 1.00 0.00 C ATOM 0 H VAL A 27 -14.306 -4.816 13.036 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.024 -2.804 11.613 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.195 -3.964 14.304 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.463 -1.663 14.778 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.609 -2.352 13.377 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.925 -1.179 13.129 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -13.777 -2.360 15.297 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.333 -1.906 13.669 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.605 -3.557 14.274 1.00 0.00 H new ATOM 380 N LYS A 28 -11.128 -5.444 12.238 1.00 0.00 N ATOM 381 CA LYS A 28 -9.897 -6.124 11.854 1.00 0.00 C ATOM 382 C LYS A 28 -9.891 -6.438 10.361 1.00 0.00 C ATOM 383 O LYS A 28 -8.834 -6.494 9.732 1.00 0.00 O ATOM 384 CB LYS A 28 -9.732 -7.416 12.658 1.00 0.00 C ATOM 385 CG LYS A 28 -9.498 -7.184 14.140 1.00 0.00 C ATOM 386 CD LYS A 28 -8.196 -6.440 14.390 1.00 0.00 C ATOM 387 CE LYS A 28 -7.752 -6.565 15.839 1.00 0.00 C ATOM 388 NZ LYS A 28 -6.275 -6.438 15.979 1.00 0.00 N ATOM 0 H LYS A 28 -11.716 -5.969 12.885 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.061 -5.459 12.071 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.624 -8.029 12.531 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.895 -7.983 12.251 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.329 -6.614 14.556 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.476 -8.142 14.660 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.419 -6.834 13.735 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.323 -5.387 14.137 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.241 -5.796 16.436 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.073 -7.528 16.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.012 -6.529 16.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.808 -7.188 15.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.971 -5.509 15.624 1.00 0.00 H new ATOM 402 N LEU A 29 -11.078 -6.640 9.800 1.00 0.00 N ATOM 403 CA LEU A 29 -11.210 -6.947 8.379 1.00 0.00 C ATOM 404 C LEU A 29 -10.844 -5.737 7.525 1.00 0.00 C ATOM 405 O LEU A 29 -10.094 -5.854 6.556 1.00 0.00 O ATOM 406 CB LEU A 29 -12.639 -7.394 8.065 1.00 0.00 C ATOM 407 CG LEU A 29 -12.949 -8.872 8.310 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.450 -9.113 8.286 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.250 -9.742 7.276 1.00 0.00 C ATOM 0 H LEU A 29 -11.962 -6.597 10.306 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.522 -7.758 8.141 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.326 -6.795 8.664 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.848 -7.168 7.019 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.574 -9.144 9.297 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.652 -10.170 8.462 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -14.927 -8.518 9.065 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.849 -8.824 7.314 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.482 -10.790 7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.594 -9.469 6.278 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.173 -9.591 7.342 1.00 0.00 H new ATOM 421 N ARG A 30 -11.378 -4.577 7.893 1.00 0.00 N ATOM 422 CA ARG A 30 -11.106 -3.346 7.160 1.00 0.00 C ATOM 423 C ARG A 30 -9.655 -2.913 7.343 1.00 0.00 C ATOM 424 O ARG A 30 -9.138 -2.099 6.578 1.00 0.00 O ATOM 425 CB ARG A 30 -12.045 -2.232 7.629 1.00 0.00 C ATOM 426 CG ARG A 30 -13.515 -2.537 7.397 1.00 0.00 C ATOM 427 CD ARG A 30 -14.258 -1.324 6.859 1.00 0.00 C ATOM 428 NE ARG A 30 -15.235 -0.811 7.816 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.268 -0.049 7.475 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.459 0.286 6.207 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.114 0.378 8.404 1.00 0.00 N ATOM 0 H ARG A 30 -12.001 -4.464 8.693 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.279 -3.537 6.101 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.883 -2.055 8.692 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.788 -1.309 7.110 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.609 -3.364 6.694 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.973 -2.860 8.332 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.542 -0.539 6.616 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.765 -1.591 5.932 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.117 -1.051 8.800 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.812 -0.042 5.490 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.253 0.871 5.948 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.971 0.121 9.381 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.907 0.963 8.141 1.00 0.00 H new ATOM 445 N ALA A 31 -9.003 -3.462 8.363 1.00 0.00 N ATOM 446 CA ALA A 31 -7.611 -3.134 8.645 1.00 0.00 C ATOM 447 C ALA A 31 -6.665 -4.093 7.930 1.00 0.00 C ATOM 448 O ALA A 31 -5.792 -3.670 7.173 1.00 0.00 O ATOM 449 CB ALA A 31 -7.357 -3.160 10.145 1.00 0.00 C ATOM 0 H ALA A 31 -9.417 -4.136 9.007 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.417 -2.128 8.271 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.314 -2.913 10.342 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.001 -2.430 10.636 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.574 -4.155 10.534 1.00 0.00 H new ATOM 455 N ASN A 32 -6.844 -5.387 8.176 1.00 0.00 N ATOM 456 CA ASN A 32 -6.005 -6.406 7.556 1.00 0.00 C ATOM 457 C ASN A 32 -6.384 -6.605 6.092 1.00 0.00 C ATOM 458 O ASN A 32 -5.644 -7.224 5.326 1.00 0.00 O ATOM 459 CB ASN A 32 -6.132 -7.730 8.312 1.00 0.00 C ATOM 460 CG ASN A 32 -5.755 -7.599 9.775 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.648 -7.176 10.108 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.678 -7.961 10.658 1.00 0.00 N ATOM 0 H ASN A 32 -7.562 -5.754 8.800 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.970 -6.067 7.602 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.157 -8.092 8.235 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.493 -8.477 7.841 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.482 -7.894 11.657 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.583 -8.306 10.338 1.00 0.00 H new ATOM 469 N CYS A 33 -7.541 -6.077 5.709 1.00 0.00 N ATOM 470 CA CYS A 33 -8.020 -6.196 4.337 1.00 0.00 C ATOM 471 C CYS A 33 -8.630 -4.882 3.858 1.00 0.00 C ATOM 472 O CYS A 33 -9.825 -4.808 3.569 1.00 0.00 O ATOM 473 CB CYS A 33 -9.052 -7.320 4.230 1.00 0.00 C ATOM 474 SG CYS A 33 -8.734 -8.730 5.339 1.00 0.00 S ATOM 0 H CYS A 33 -8.165 -5.562 6.330 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.168 -6.434 3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.039 -6.914 4.450 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.077 -7.679 3.201 1.00 0.00 H new ATOM 479 N LYS A 34 -7.802 -3.846 3.776 1.00 0.00 N ATOM 480 CA LYS A 34 -8.258 -2.535 3.331 1.00 0.00 C ATOM 481 C LYS A 34 -8.743 -2.589 1.886 1.00 0.00 C ATOM 482 O LYS A 34 -9.477 -1.710 1.433 1.00 0.00 O ATOM 483 CB LYS A 34 -7.130 -1.508 3.463 1.00 0.00 C ATOM 484 CG LYS A 34 -6.451 -1.523 4.822 1.00 0.00 C ATOM 485 CD LYS A 34 -6.144 -0.116 5.307 1.00 0.00 C ATOM 486 CE LYS A 34 -4.654 0.180 5.251 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.384 1.615 4.956 1.00 0.00 N ATOM 0 H LYS A 34 -6.811 -3.889 4.012 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.092 -2.234 3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.384 -1.698 2.691 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.533 -0.512 3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.093 -2.026 5.545 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.527 -2.098 4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.683 0.607 4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.502 0.004 6.330 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.195 -0.088 6.202 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.189 -0.442 4.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.357 1.776 4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.800 1.865 4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.806 2.208 5.699 1.00 0.00 H new ATOM 501 N LYS A 35 -8.330 -3.626 1.166 1.00 0.00 N ATOM 502 CA LYS A 35 -8.724 -3.798 -0.227 1.00 0.00 C ATOM 503 C LYS A 35 -9.936 -4.716 -0.341 1.00 0.00 C ATOM 504 O LYS A 35 -10.918 -4.387 -1.009 1.00 0.00 O ATOM 505 CB LYS A 35 -7.561 -4.368 -1.042 1.00 0.00 C ATOM 506 CG LYS A 35 -7.916 -4.657 -2.490 1.00 0.00 C ATOM 507 CD LYS A 35 -7.517 -6.067 -2.891 1.00 0.00 C ATOM 508 CE LYS A 35 -8.642 -6.775 -3.631 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.742 -6.327 -5.048 1.00 0.00 N ATOM 0 H LYS A 35 -7.721 -4.361 1.525 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.993 -2.819 -0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.730 -3.664 -1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.215 -5.288 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.988 -4.526 -2.636 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.416 -3.938 -3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.631 -6.029 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.249 -6.637 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.475 -7.852 -3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.587 -6.585 -3.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.520 -6.833 -5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.927 -5.304 -5.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.849 -6.531 -5.541 1.00 0.00 H new ATOM 523 N THR A 36 -9.864 -5.869 0.317 1.00 0.00 N ATOM 524 CA THR A 36 -10.955 -6.835 0.290 1.00 0.00 C ATOM 525 C THR A 36 -12.258 -6.206 0.772 1.00 0.00 C ATOM 526 O THR A 36 -13.342 -6.577 0.322 1.00 0.00 O ATOM 527 CB THR A 36 -10.639 -8.064 1.163 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.314 -8.532 0.888 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.640 -9.181 0.907 1.00 0.00 C ATOM 0 H THR A 36 -9.060 -6.157 0.876 1.00 0.00 H new ATOM 0 HA THR A 36 -11.069 -7.154 -0.746 1.00 0.00 H new ATOM 0 HB THR A 36 -10.709 -7.767 2.209 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.853 -7.888 0.310 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.397 -10.038 1.535 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.645 -8.831 1.144 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.597 -9.475 -0.142 1.00 0.00 H new ATOM 537 N CYS A 37 -12.144 -5.250 1.688 1.00 0.00 N ATOM 538 CA CYS A 37 -13.313 -4.568 2.231 1.00 0.00 C ATOM 539 C CYS A 37 -13.733 -3.409 1.332 1.00 0.00 C ATOM 540 O CYS A 37 -14.652 -2.659 1.657 1.00 0.00 O ATOM 541 CB CYS A 37 -13.020 -4.053 3.641 1.00 0.00 C ATOM 542 SG CYS A 37 -12.945 -5.359 4.909 1.00 0.00 S ATOM 0 H CYS A 37 -11.254 -4.930 2.070 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.132 -5.285 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.071 -3.517 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.790 -3.334 3.921 1.00 0.00 H new ATOM 547 N GLY A 38 -13.053 -3.270 0.198 1.00 0.00 N ATOM 548 CA GLY A 38 -13.370 -2.201 -0.731 1.00 0.00 C ATOM 549 C GLY A 38 -13.403 -0.842 -0.062 1.00 0.00 C ATOM 550 O GLY A 38 -14.459 -0.214 0.032 1.00 0.00 O ATOM 0 H GLY A 38 -12.288 -3.879 -0.094 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.632 -2.190 -1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.338 -2.399 -1.192 1.00 0.00 H new ATOM 554 N LEU A 39 -12.247 -0.386 0.407 1.00 0.00 N ATOM 555 CA LEU A 39 -12.148 0.907 1.074 1.00 0.00 C ATOM 556 C LEU A 39 -11.279 1.869 0.270 1.00 0.00 C ATOM 557 O LEU A 39 -11.181 3.053 0.594 1.00 0.00 O ATOM 558 CB LEU A 39 -11.572 0.736 2.481 1.00 0.00 C ATOM 559 CG LEU A 39 -12.333 -0.215 3.406 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.363 -1.043 4.235 1.00 0.00 C ATOM 561 CD2 LEU A 39 -13.280 0.563 4.308 1.00 0.00 C ATOM 0 H LEU A 39 -11.365 -0.893 0.338 1.00 0.00 H new ATOM 0 HA LEU A 39 -13.151 1.327 1.148 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -10.546 0.380 2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.529 1.716 2.956 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.924 -0.894 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.922 -1.714 4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.726 -1.629 3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.744 -0.381 4.841 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.813 -0.130 4.959 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.709 1.266 4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.997 1.111 3.697 1.00 0.00 H new ATOM 573 N CYS A 40 -10.651 1.353 -0.781 1.00 0.00 N ATOM 574 CA CYS A 40 -9.791 2.165 -1.633 1.00 0.00 C ATOM 575 C CYS A 40 -9.982 1.802 -3.103 1.00 0.00 C ATOM 576 O CYS A 40 -11.056 1.355 -3.507 1.00 0.00 O ATOM 577 CB CYS A 40 -8.325 1.981 -1.238 1.00 0.00 C ATOM 578 SG CYS A 40 -8.018 2.094 0.554 1.00 0.00 S ATOM 0 H CYS A 40 -10.722 0.375 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.069 3.210 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.983 1.009 -1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.725 2.736 -1.747 1.00 0.00 H new TER 583 CYS A 40