USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 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 30 HIS HE2 : A 30 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 164:sc= 0.994 (180deg=0.358) USER MOD Single : A 2 SER OG : rot -160:sc= 0 USER MOD Single : A 3 THR OG1 : rot -40:sc= 1.21 USER MOD Single : A 6 SER OG : rot 86:sc= 0.158 USER MOD Single : A 7 THR OG1 : rot -59:sc= 0.332 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.284 F(o=-0.86,f=-0.28) USER MOD Single : A 20 SER OG : rot 150:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.111 USER MOD Single : A 24 SER OG : rot -96:sc= 0.307 USER MOD Single : A 26 HIS : no HD1:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.0624) USER MOD Single : A 35 MET CE :methyl -177:sc= -0.147 (180deg=-0.158) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.348 6.996 0.373 1.00 0.00 N ATOM 2 CA GLY A 1 5.106 7.560 1.517 1.00 0.00 C ATOM 3 C GLY A 1 5.815 6.480 2.302 1.00 0.00 C ATOM 4 O GLY A 1 6.343 5.541 1.716 1.00 0.00 O ATOM 0 H1 GLY A 1 3.669 7.702 0.025 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.008 6.745 -0.391 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.835 6.145 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.835 8.282 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.425 8.101 2.174 1.00 0.00 H new ATOM 10 N SER A 2 5.783 6.596 3.623 1.00 0.00 N ATOM 11 CA SER A 2 6.385 5.613 4.519 1.00 0.00 C ATOM 12 C SER A 2 7.832 5.280 4.127 1.00 0.00 C ATOM 13 O SER A 2 8.727 6.114 4.285 1.00 0.00 O ATOM 14 CB SER A 2 5.527 4.348 4.568 1.00 0.00 C ATOM 15 OG SER A 2 4.234 4.634 5.074 1.00 0.00 O ATOM 0 H SER A 2 5.338 7.376 4.106 1.00 0.00 H new ATOM 0 HA SER A 2 6.422 6.054 5.515 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.445 3.921 3.569 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.011 3.600 5.196 1.00 0.00 H new ATOM 0 HG SER A 2 3.818 3.807 5.394 1.00 0.00 H new ATOM 21 N THR A 3 8.061 4.039 3.672 1.00 0.00 N ATOM 22 CA THR A 3 9.400 3.560 3.323 1.00 0.00 C ATOM 23 C THR A 3 10.333 3.584 4.541 1.00 0.00 C ATOM 24 O THR A 3 11.554 3.495 4.416 1.00 0.00 O ATOM 25 CB THR A 3 10.013 4.375 2.161 1.00 0.00 C ATOM 26 OG1 THR A 3 8.974 4.819 1.278 1.00 0.00 O ATOM 27 CG2 THR A 3 11.010 3.539 1.372 1.00 0.00 C ATOM 0 H THR A 3 7.325 3.345 3.537 1.00 0.00 H new ATOM 0 HA THR A 3 9.293 2.528 2.990 1.00 0.00 H new ATOM 0 HB THR A 3 10.534 5.232 2.589 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.309 4.107 1.171 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.425 4.137 0.561 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.814 3.214 2.032 1.00 0.00 H new ATOM 0 HG23 THR A 3 10.505 2.666 0.957 1.00 0.00 H new ATOM 35 N ARG A 4 9.739 3.648 5.726 1.00 0.00 N ATOM 36 CA ARG A 4 10.497 3.620 6.970 1.00 0.00 C ATOM 37 C ARG A 4 10.540 2.203 7.516 1.00 0.00 C ATOM 38 O ARG A 4 9.578 1.734 8.125 1.00 0.00 O ATOM 39 CB ARG A 4 9.879 4.566 8.006 1.00 0.00 C ATOM 40 CG ARG A 4 9.678 5.986 7.498 1.00 0.00 C ATOM 41 CD ARG A 4 10.992 6.743 7.411 1.00 0.00 C ATOM 42 NE ARG A 4 10.795 8.190 7.387 1.00 0.00 N ATOM 43 CZ ARG A 4 11.705 9.072 7.801 1.00 0.00 C ATOM 44 NH1 ARG A 4 12.875 8.651 8.272 1.00 0.00 N ATOM 45 NH2 ARG A 4 11.452 10.373 7.744 1.00 0.00 N ATOM 0 H ARG A 4 8.729 3.720 5.852 1.00 0.00 H new ATOM 0 HA ARG A 4 11.513 3.957 6.764 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.917 4.164 8.323 1.00 0.00 H new ATOM 0 HB3 ARG A 4 10.519 4.593 8.888 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.209 5.958 6.515 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.996 6.517 8.162 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.619 6.478 8.262 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.527 6.436 6.512 1.00 0.00 H new ATOM 0 HE ARG A 4 9.908 8.547 7.032 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.077 7.652 8.317 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.570 9.327 8.588 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.557 10.703 7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.152 11.043 8.062 1.00 0.00 H new ATOM 59 N GLY A 5 11.596 1.477 7.181 1.00 0.00 N ATOM 60 CA GLY A 5 11.684 0.081 7.556 1.00 0.00 C ATOM 61 C GLY A 5 11.154 -0.816 6.458 1.00 0.00 C ATOM 62 O GLY A 5 11.743 -1.855 6.149 1.00 0.00 O ATOM 0 H GLY A 5 12.395 1.831 6.655 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.721 -0.176 7.770 1.00 0.00 H new ATOM 0 HA3 GLY A 5 11.118 -0.088 8.472 1.00 0.00 H new ATOM 66 N SER A 6 10.071 -0.373 5.829 1.00 0.00 N ATOM 67 CA SER A 6 9.471 -1.080 4.713 1.00 0.00 C ATOM 68 C SER A 6 10.423 -1.107 3.521 1.00 0.00 C ATOM 69 O SER A 6 10.657 -0.083 2.882 1.00 0.00 O ATOM 70 CB SER A 6 8.160 -0.388 4.329 1.00 0.00 C ATOM 71 OG SER A 6 7.819 0.609 5.283 1.00 0.00 O ATOM 0 H SER A 6 9.587 0.488 6.082 1.00 0.00 H new ATOM 0 HA SER A 6 9.268 -2.110 5.007 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.257 0.064 3.342 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.360 -1.125 4.264 1.00 0.00 H new ATOM 0 HG SER A 6 8.267 1.449 5.052 1.00 0.00 H new ATOM 77 N THR A 7 11.054 -2.254 3.301 1.00 0.00 N ATOM 78 CA THR A 7 12.028 -2.393 2.237 1.00 0.00 C ATOM 79 C THR A 7 11.633 -3.520 1.288 1.00 0.00 C ATOM 80 O THR A 7 12.253 -4.589 1.283 1.00 0.00 O ATOM 81 CB THR A 7 13.426 -2.671 2.814 1.00 0.00 C ATOM 82 OG1 THR A 7 13.305 -3.145 4.164 1.00 0.00 O ATOM 83 CG2 THR A 7 14.272 -1.409 2.796 1.00 0.00 C ATOM 0 H THR A 7 10.905 -3.101 3.850 1.00 0.00 H new ATOM 0 HA THR A 7 12.053 -1.455 1.682 1.00 0.00 H new ATOM 0 HB THR A 7 13.912 -3.429 2.199 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.841 -2.474 4.706 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.258 -1.626 3.208 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.377 -1.056 1.770 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.789 -0.639 3.397 1.00 0.00 H new ATOM 91 N GLY A 8 10.615 -3.253 0.469 1.00 0.00 N ATOM 92 CA GLY A 8 10.153 -4.211 -0.525 1.00 0.00 C ATOM 93 C GLY A 8 9.881 -5.591 0.030 1.00 0.00 C ATOM 94 O GLY A 8 10.039 -6.592 -0.668 1.00 0.00 O ATOM 0 H GLY A 8 10.095 -2.375 0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.242 -3.830 -0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.901 -4.289 -1.314 1.00 0.00 H new ATOM 98 N ILE A 9 9.384 -5.631 1.251 1.00 0.00 N ATOM 99 CA ILE A 9 8.986 -6.883 1.881 1.00 0.00 C ATOM 100 C ILE A 9 7.634 -7.331 1.334 1.00 0.00 C ATOM 101 O ILE A 9 6.877 -6.500 0.837 1.00 0.00 O ATOM 102 CB ILE A 9 8.891 -6.719 3.415 1.00 0.00 C ATOM 103 CG1 ILE A 9 9.922 -5.705 3.913 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.078 -8.055 4.123 1.00 0.00 C ATOM 105 CD1 ILE A 9 9.440 -4.869 5.081 1.00 0.00 C ATOM 0 H ILE A 9 9.244 -4.806 1.834 1.00 0.00 H new ATOM 0 HA ILE A 9 9.742 -7.636 1.655 1.00 0.00 H new ATOM 0 HB ILE A 9 7.894 -6.347 3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.828 -6.236 4.207 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.193 -5.043 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.006 -7.909 5.201 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.304 -8.750 3.799 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.058 -8.463 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.225 -4.173 5.379 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.552 -4.310 4.786 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.196 -5.522 5.919 1.00 0.00 H new ATOM 117 N LYS A 10 7.288 -8.607 1.530 1.00 0.00 N ATOM 118 CA LYS A 10 5.980 -9.128 1.140 1.00 0.00 C ATOM 119 C LYS A 10 5.770 -9.072 -0.382 1.00 0.00 C ATOM 120 O LYS A 10 6.400 -8.286 -1.087 1.00 0.00 O ATOM 121 CB LYS A 10 4.860 -8.403 1.893 1.00 0.00 C ATOM 122 CG LYS A 10 4.394 -9.150 3.135 1.00 0.00 C ATOM 123 CD LYS A 10 4.274 -8.231 4.340 1.00 0.00 C ATOM 124 CE LYS A 10 5.488 -8.337 5.248 1.00 0.00 C ATOM 125 NZ LYS A 10 5.111 -8.348 6.689 1.00 0.00 N ATOM 0 H LYS A 10 7.902 -9.299 1.959 1.00 0.00 H new ATOM 0 HA LYS A 10 5.946 -10.181 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.208 -7.411 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.012 -8.261 1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.429 -9.616 2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.096 -9.953 3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.160 -7.201 4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.375 -8.483 4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.039 -9.247 5.011 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.158 -7.499 5.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.969 -8.421 7.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.608 -7.468 6.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.492 -9.162 6.880 1.00 0.00 H new ATOM 139 N PRO A 11 4.988 -10.013 -0.925 1.00 0.00 N ATOM 140 CA PRO A 11 4.782 -10.131 -2.364 1.00 0.00 C ATOM 141 C PRO A 11 4.052 -8.927 -2.953 1.00 0.00 C ATOM 142 O PRO A 11 4.210 -8.597 -4.131 1.00 0.00 O ATOM 143 CB PRO A 11 3.915 -11.380 -2.527 1.00 0.00 C ATOM 144 CG PRO A 11 3.457 -11.780 -1.171 1.00 0.00 C ATOM 145 CD PRO A 11 4.266 -11.030 -0.164 1.00 0.00 C ATOM 0 HA PRO A 11 5.737 -10.187 -2.886 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.063 -11.175 -3.175 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.484 -12.184 -2.993 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.397 -11.559 -1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.577 -12.854 -1.031 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.627 -10.575 0.593 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.956 -11.693 0.358 1.00 0.00 H new ATOM 153 N PHE A 12 3.205 -8.317 -2.145 1.00 0.00 N ATOM 154 CA PHE A 12 2.376 -7.210 -2.596 1.00 0.00 C ATOM 155 C PHE A 12 2.685 -5.948 -1.815 1.00 0.00 C ATOM 156 O PHE A 12 2.107 -5.701 -0.765 1.00 0.00 O ATOM 157 CB PHE A 12 0.899 -7.557 -2.436 1.00 0.00 C ATOM 158 CG PHE A 12 0.498 -8.807 -3.161 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.438 -8.829 -4.544 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.188 -9.961 -2.464 1.00 0.00 C ATOM 161 CE1 PHE A 12 0.076 -9.977 -5.218 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.178 -11.114 -3.132 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.233 -11.122 -4.512 1.00 0.00 C ATOM 0 H PHE A 12 3.071 -8.570 -1.166 1.00 0.00 H new ATOM 0 HA PHE A 12 2.596 -7.033 -3.649 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.674 -7.673 -1.376 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.297 -6.725 -2.801 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.678 -7.936 -5.102 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.233 -9.961 -1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.034 -9.980 -6.297 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.421 -12.007 -2.576 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.517 -12.022 -5.037 1.00 0.00 H new ATOM 173 N GLN A 13 3.607 -5.164 -2.323 1.00 0.00 N ATOM 174 CA GLN A 13 3.979 -3.919 -1.676 1.00 0.00 C ATOM 175 C GLN A 13 3.119 -2.775 -2.167 1.00 0.00 C ATOM 176 O GLN A 13 2.663 -2.788 -3.312 1.00 0.00 O ATOM 177 CB GLN A 13 5.426 -3.573 -1.965 1.00 0.00 C ATOM 178 CG GLN A 13 6.400 -4.618 -1.516 1.00 0.00 C ATOM 179 CD GLN A 13 6.997 -5.384 -2.683 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.174 -4.972 -3.132 1.00 0.00 O flip ATOM 181 NE2 GLN A 13 6.392 -6.324 -3.199 1.00 0.00 N flip ATOM 0 H GLN A 13 4.116 -5.363 -3.184 1.00 0.00 H new ATOM 0 HA GLN A 13 3.834 -4.060 -0.605 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.545 -3.416 -3.037 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.669 -2.630 -1.476 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.200 -4.146 -0.946 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.899 -5.315 -0.844 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.488 -6.614 -2.827 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.795 -6.813 -3.998 1.00 0.00 H new ATOM 190 N CYS A 14 3.152 -1.681 -1.426 1.00 0.00 N ATOM 191 CA CYS A 14 2.574 -0.448 -1.933 1.00 0.00 C ATOM 192 C CYS A 14 3.504 0.155 -2.973 1.00 0.00 C ATOM 193 O CYS A 14 4.685 0.370 -2.701 1.00 0.00 O ATOM 194 CB CYS A 14 2.307 0.589 -0.844 1.00 0.00 C ATOM 195 SG CYS A 14 1.435 2.049 -1.518 1.00 0.00 S ATOM 0 H CYS A 14 3.562 -1.619 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 14 1.610 -0.710 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.710 0.140 -0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.251 0.901 -0.396 1.00 0.00 H new ATOM 200 N PRO A 15 2.997 0.435 -4.175 1.00 0.00 N ATOM 201 CA PRO A 15 3.802 1.029 -5.240 1.00 0.00 C ATOM 202 C PRO A 15 4.139 2.494 -4.964 1.00 0.00 C ATOM 203 O PRO A 15 4.969 3.088 -5.653 1.00 0.00 O ATOM 204 CB PRO A 15 2.911 0.902 -6.476 1.00 0.00 C ATOM 205 CG PRO A 15 1.519 0.836 -5.948 1.00 0.00 C ATOM 206 CD PRO A 15 1.608 0.186 -4.595 1.00 0.00 C ATOM 0 HA PRO A 15 4.767 0.533 -5.347 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.039 1.754 -7.143 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.158 0.008 -7.049 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.085 1.833 -5.872 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.878 0.259 -6.615 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.895 0.621 -3.895 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.392 -0.881 -4.649 1.00 0.00 H new ATOM 214 N ASP A 16 3.498 3.075 -3.952 1.00 0.00 N ATOM 215 CA ASP A 16 3.737 4.472 -3.610 1.00 0.00 C ATOM 216 C ASP A 16 4.518 4.597 -2.306 1.00 0.00 C ATOM 217 O ASP A 16 5.252 5.562 -2.101 1.00 0.00 O ATOM 218 CB ASP A 16 2.416 5.230 -3.491 1.00 0.00 C ATOM 219 CG ASP A 16 2.612 6.735 -3.452 1.00 0.00 C ATOM 220 OD1 ASP A 16 3.344 7.270 -4.312 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.030 7.393 -2.564 1.00 0.00 O ATOM 0 H ASP A 16 2.815 2.603 -3.360 1.00 0.00 H new ATOM 0 HA ASP A 16 4.331 4.909 -4.413 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.775 4.972 -4.334 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.897 4.911 -2.587 1.00 0.00 H new ATOM 226 N CYS A 17 4.301 3.665 -1.390 1.00 0.00 N ATOM 227 CA CYS A 17 4.931 3.736 -0.078 1.00 0.00 C ATOM 228 C CYS A 17 6.121 2.793 0.042 1.00 0.00 C ATOM 229 O CYS A 17 6.957 2.967 0.928 1.00 0.00 O ATOM 230 CB CYS A 17 3.923 3.424 1.027 1.00 0.00 C ATOM 231 SG CYS A 17 2.513 4.567 1.087 1.00 0.00 S ATOM 0 H CYS A 17 3.697 2.855 -1.529 1.00 0.00 H new ATOM 0 HA CYS A 17 5.295 4.757 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.549 2.410 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.436 3.445 1.989 1.00 0.00 H new ATOM 236 N ASP A 18 6.030 1.677 -0.666 1.00 0.00 N ATOM 237 CA ASP A 18 6.940 0.547 -0.478 1.00 0.00 C ATOM 238 C ASP A 18 6.572 -0.172 0.804 1.00 0.00 C ATOM 239 O ASP A 18 7.341 -0.974 1.338 1.00 0.00 O ATOM 240 CB ASP A 18 8.417 0.961 -0.472 1.00 0.00 C ATOM 241 CG ASP A 18 9.298 -0.066 -1.159 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.164 -0.243 -2.390 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.138 -0.694 -0.478 1.00 0.00 O ATOM 0 H ASP A 18 5.325 1.525 -1.388 1.00 0.00 H new ATOM 0 HA ASP A 18 6.824 -0.123 -1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.526 1.924 -0.971 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.752 1.096 0.557 1.00 0.00 H new ATOM 248 N ARG A 19 5.307 0.008 1.190 1.00 0.00 N ATOM 249 CA ARG A 19 4.716 -0.745 2.283 1.00 0.00 C ATOM 250 C ARG A 19 4.611 -2.197 1.869 1.00 0.00 C ATOM 251 O ARG A 19 4.935 -2.535 0.738 1.00 0.00 O ATOM 252 CB ARG A 19 3.335 -0.194 2.628 1.00 0.00 C ATOM 253 CG ARG A 19 3.346 0.758 3.805 1.00 0.00 C ATOM 254 CD ARG A 19 2.110 1.639 3.822 1.00 0.00 C ATOM 255 NE ARG A 19 0.898 0.882 4.129 1.00 0.00 N ATOM 256 CZ ARG A 19 0.581 0.454 5.358 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.330 0.801 6.400 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.504 -0.286 5.547 1.00 0.00 N ATOM 0 H ARG A 19 4.672 0.677 0.753 1.00 0.00 H new ATOM 0 HA ARG A 19 5.345 -0.656 3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.929 0.321 1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.665 -1.025 2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.401 0.189 4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.238 1.383 3.760 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.240 2.430 4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.998 2.124 2.852 1.00 0.00 H new ATOM 0 HE ARG A 19 0.258 0.668 3.365 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.148 1.395 6.265 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.086 0.474 7.335 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.099 -0.530 4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.743 -0.611 6.484 1.00 0.00 H new ATOM 272 N SER A 20 4.226 -3.070 2.771 1.00 0.00 N ATOM 273 CA SER A 20 4.253 -4.484 2.445 1.00 0.00 C ATOM 274 C SER A 20 3.004 -5.220 2.897 1.00 0.00 C ATOM 275 O SER A 20 2.604 -5.147 4.058 1.00 0.00 O ATOM 276 CB SER A 20 5.495 -5.113 3.056 1.00 0.00 C ATOM 277 OG SER A 20 5.990 -4.327 4.132 1.00 0.00 O ATOM 0 H SER A 20 3.899 -2.841 3.710 1.00 0.00 H new ATOM 0 HA SER A 20 4.281 -4.573 1.359 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.261 -6.116 3.412 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.266 -5.218 2.293 1.00 0.00 H new ATOM 0 HG SER A 20 6.430 -4.909 4.786 1.00 0.00 H new ATOM 283 N PHE A 21 2.393 -5.926 1.959 1.00 0.00 N ATOM 284 CA PHE A 21 1.194 -6.698 2.232 1.00 0.00 C ATOM 285 C PHE A 21 1.336 -8.105 1.665 1.00 0.00 C ATOM 286 O PHE A 21 1.900 -8.302 0.587 1.00 0.00 O ATOM 287 CB PHE A 21 -0.042 -6.008 1.640 1.00 0.00 C ATOM 288 CG PHE A 21 -0.033 -4.521 1.834 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.683 -3.703 0.976 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.729 -3.940 2.881 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.710 -2.340 1.157 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.705 -2.574 3.066 1.00 0.00 C ATOM 293 CZ PHE A 21 0.014 -1.774 2.199 1.00 0.00 C ATOM 0 H PHE A 21 2.713 -5.979 0.992 1.00 0.00 H new ATOM 0 HA PHE A 21 1.064 -6.764 3.312 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.099 -6.229 0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.938 -6.423 2.100 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.228 -4.142 0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.295 -4.562 3.558 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.277 -1.716 0.482 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.248 -2.130 3.888 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.029 -0.703 2.340 1.00 0.00 H new ATOM 303 N SER A 22 0.866 -9.084 2.411 1.00 0.00 N ATOM 304 CA SER A 22 0.935 -10.465 1.983 1.00 0.00 C ATOM 305 C SER A 22 -0.213 -10.770 1.030 1.00 0.00 C ATOM 306 O SER A 22 -0.157 -11.712 0.241 1.00 0.00 O ATOM 307 CB SER A 22 0.873 -11.377 3.204 1.00 0.00 C ATOM 308 OG SER A 22 0.813 -10.609 4.398 1.00 0.00 O ATOM 0 H SER A 22 0.429 -8.946 3.323 1.00 0.00 H new ATOM 0 HA SER A 22 1.874 -10.639 1.458 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.001 -12.025 3.137 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.749 -12.025 3.226 1.00 0.00 H new ATOM 0 HG SER A 22 0.772 -11.209 5.171 1.00 0.00 H new ATOM 314 N ARG A 23 -1.253 -9.950 1.107 1.00 0.00 N ATOM 315 CA ARG A 23 -2.425 -10.101 0.261 1.00 0.00 C ATOM 316 C ARG A 23 -2.662 -8.851 -0.549 1.00 0.00 C ATOM 317 O ARG A 23 -2.637 -7.736 -0.031 1.00 0.00 O ATOM 318 CB ARG A 23 -3.659 -10.420 1.107 1.00 0.00 C ATOM 319 CG ARG A 23 -3.450 -11.578 2.072 1.00 0.00 C ATOM 320 CD ARG A 23 -4.677 -11.823 2.937 1.00 0.00 C ATOM 321 NE ARG A 23 -5.916 -11.415 2.277 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.657 -12.218 1.515 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.261 -13.461 1.265 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.785 -11.768 0.992 1.00 0.00 N ATOM 0 H ARG A 23 -1.306 -9.165 1.756 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.245 -10.930 -0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.941 -9.532 1.673 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.493 -10.655 0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.216 -12.482 1.509 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.592 -11.368 2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.735 -12.882 3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.572 -11.277 3.875 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.233 -10.455 2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.385 -13.806 1.657 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.833 -14.071 0.681 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.084 -10.810 1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.356 -12.379 0.408 1.00 0.00 H new ATOM 338 N SER A 24 -2.928 -9.065 -1.819 1.00 0.00 N ATOM 339 CA SER A 24 -3.220 -7.996 -2.744 1.00 0.00 C ATOM 340 C SER A 24 -4.497 -7.271 -2.330 1.00 0.00 C ATOM 341 O SER A 24 -4.652 -6.069 -2.548 1.00 0.00 O ATOM 342 CB SER A 24 -3.361 -8.602 -4.131 1.00 0.00 C ATOM 343 OG SER A 24 -3.570 -10.005 -4.048 1.00 0.00 O ATOM 0 H SER A 24 -2.947 -9.994 -2.240 1.00 0.00 H new ATOM 0 HA SER A 24 -2.415 -7.261 -2.744 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.196 -8.135 -4.654 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.464 -8.397 -4.716 1.00 0.00 H new ATOM 0 HG SER A 24 -2.715 -10.470 -4.162 1.00 0.00 H new ATOM 349 N ASP A 25 -5.356 -7.998 -1.632 1.00 0.00 N ATOM 350 CA ASP A 25 -6.570 -7.439 -1.068 1.00 0.00 C ATOM 351 C ASP A 25 -6.226 -6.394 -0.015 1.00 0.00 C ATOM 352 O ASP A 25 -6.739 -5.275 -0.032 1.00 0.00 O ATOM 353 CB ASP A 25 -7.408 -8.572 -0.470 1.00 0.00 C ATOM 354 CG ASP A 25 -7.925 -8.292 0.927 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.929 -7.562 1.061 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.347 -8.839 1.893 1.00 0.00 O ATOM 0 H ASP A 25 -5.229 -8.992 -1.442 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.150 -6.945 -1.848 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.256 -8.767 -1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.806 -9.481 -0.447 1.00 0.00 H new ATOM 361 N HIS A 26 -5.293 -6.757 0.851 1.00 0.00 N ATOM 362 CA HIS A 26 -4.807 -5.860 1.892 1.00 0.00 C ATOM 363 C HIS A 26 -4.130 -4.633 1.290 1.00 0.00 C ATOM 364 O HIS A 26 -4.262 -3.525 1.814 1.00 0.00 O ATOM 365 CB HIS A 26 -3.838 -6.590 2.820 1.00 0.00 C ATOM 366 CG HIS A 26 -4.428 -6.884 4.157 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.780 -6.638 5.342 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.636 -7.384 4.487 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.564 -6.969 6.346 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.703 -7.424 5.858 1.00 0.00 N ATOM 0 H HIS A 26 -4.852 -7.677 0.854 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.668 -5.526 2.471 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.528 -7.524 2.352 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.941 -5.985 2.949 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.409 -7.696 3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.317 -6.883 7.394 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.499 -7.750 6.407 1.00 0.00 H new ATOM 379 N LEU A 27 -3.463 -4.832 0.154 1.00 0.00 N ATOM 380 CA LEU A 27 -2.853 -3.734 -0.589 1.00 0.00 C ATOM 381 C LEU A 27 -3.906 -2.682 -0.915 1.00 0.00 C ATOM 382 O LEU A 27 -3.785 -1.517 -0.526 1.00 0.00 O ATOM 383 CB LEU A 27 -2.240 -4.253 -1.895 1.00 0.00 C ATOM 384 CG LEU A 27 -1.331 -3.277 -2.660 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.842 -2.143 -1.777 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.158 -4.010 -3.279 1.00 0.00 C ATOM 0 H LEU A 27 -3.332 -5.749 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.069 -3.292 0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.664 -5.150 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.052 -4.554 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.931 -2.836 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.203 -1.478 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.697 -1.584 -1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.274 -2.552 -0.941 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.472 -3.301 -3.815 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.425 -4.492 -2.494 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.526 -4.765 -3.973 1.00 0.00 H new ATOM 398 N ALA A 28 -4.935 -3.110 -1.639 1.00 0.00 N ATOM 399 CA ALA A 28 -6.019 -2.228 -2.051 1.00 0.00 C ATOM 400 C ALA A 28 -6.658 -1.532 -0.854 1.00 0.00 C ATOM 401 O ALA A 28 -6.991 -0.351 -0.928 1.00 0.00 O ATOM 402 CB ALA A 28 -7.068 -3.013 -2.827 1.00 0.00 C ATOM 0 H ALA A 28 -5.040 -4.074 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.597 -1.458 -2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.873 -2.344 -3.130 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.611 -3.454 -3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.472 -3.804 -2.195 1.00 0.00 H new ATOM 408 N LEU A 29 -6.810 -2.262 0.247 1.00 0.00 N ATOM 409 CA LEU A 29 -7.402 -1.712 1.462 1.00 0.00 C ATOM 410 C LEU A 29 -6.642 -0.476 1.939 1.00 0.00 C ATOM 411 O LEU A 29 -7.246 0.552 2.241 1.00 0.00 O ATOM 412 CB LEU A 29 -7.427 -2.761 2.570 1.00 0.00 C ATOM 413 CG LEU A 29 -8.403 -3.919 2.354 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.187 -4.997 3.403 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.840 -3.420 2.390 1.00 0.00 C ATOM 0 H LEU A 29 -6.530 -3.240 0.323 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.424 -1.418 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.423 -3.170 2.683 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.677 -2.267 3.509 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.214 -4.351 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.889 -5.814 3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.167 -5.375 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.350 -4.577 4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.520 -4.258 2.235 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.042 -2.963 3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.988 -2.681 1.602 1.00 0.00 H new ATOM 427 N HIS A 30 -5.317 -0.566 1.967 1.00 0.00 N ATOM 428 CA HIS A 30 -4.489 0.569 2.365 1.00 0.00 C ATOM 429 C HIS A 30 -4.500 1.634 1.276 1.00 0.00 C ATOM 430 O HIS A 30 -4.415 2.831 1.554 1.00 0.00 O ATOM 431 CB HIS A 30 -3.039 0.120 2.655 1.00 0.00 C ATOM 432 CG HIS A 30 -1.996 1.178 2.395 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.797 2.270 3.204 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.113 1.310 1.367 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.829 3.020 2.657 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.374 2.480 1.537 1.00 0.00 N ATOM 0 H HIS A 30 -4.795 -1.407 1.721 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.905 0.991 3.280 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.970 -0.193 3.697 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.813 -0.754 2.044 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.298 2.475 4.069 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.002 0.616 0.547 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.467 3.947 3.077 1.00 0.00 H new ATOM 444 N ARG A 31 -4.526 1.187 0.030 1.00 0.00 N ATOM 445 CA ARG A 31 -4.403 2.090 -1.102 1.00 0.00 C ATOM 446 C ARG A 31 -5.664 2.927 -1.304 1.00 0.00 C ATOM 447 O ARG A 31 -5.688 3.819 -2.148 1.00 0.00 O ATOM 448 CB ARG A 31 -4.079 1.312 -2.370 1.00 0.00 C ATOM 449 CG ARG A 31 -2.639 0.832 -2.415 1.00 0.00 C ATOM 450 CD ARG A 31 -2.136 0.690 -3.842 1.00 0.00 C ATOM 451 NE ARG A 31 -1.839 1.987 -4.445 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.625 2.605 -5.334 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.764 2.041 -5.724 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.264 3.784 -5.836 1.00 0.00 N ATOM 0 H ARG A 31 -4.631 0.204 -0.222 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.584 2.776 -0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.746 0.453 -2.444 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.274 1.943 -3.237 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.005 1.534 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.560 -0.128 -1.904 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.239 0.071 -3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.885 0.174 -4.442 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.974 2.453 -4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.040 1.135 -5.345 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.361 2.514 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.388 4.216 -5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.863 4.255 -6.514 1.00 0.00 H new ATOM 468 N LYS A 32 -6.679 2.684 -0.484 1.00 0.00 N ATOM 469 CA LYS A 32 -7.902 3.477 -0.521 1.00 0.00 C ATOM 470 C LYS A 32 -7.592 4.942 -0.242 1.00 0.00 C ATOM 471 O LYS A 32 -8.153 5.843 -0.867 1.00 0.00 O ATOM 472 CB LYS A 32 -8.901 2.962 0.512 1.00 0.00 C ATOM 473 CG LYS A 32 -10.114 2.293 -0.102 1.00 0.00 C ATOM 474 CD LYS A 32 -9.715 1.081 -0.921 1.00 0.00 C ATOM 475 CE LYS A 32 -10.911 0.201 -1.229 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.210 -0.740 -0.121 1.00 0.00 N ATOM 0 H LYS A 32 -6.679 1.942 0.216 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.338 3.386 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.399 2.253 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.231 3.794 1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.804 1.992 0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.644 3.005 -0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.252 1.406 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.967 0.503 -0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.783 0.827 -1.418 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.720 -0.363 -2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.181 -1.099 -0.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.542 -1.536 -0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.117 -0.245 0.789 1.00 0.00 H new ATOM 490 N ARG A 33 -6.645 5.169 0.657 1.00 0.00 N ATOM 491 CA ARG A 33 -6.241 6.522 1.010 1.00 0.00 C ATOM 492 C ARG A 33 -5.381 7.141 -0.086 1.00 0.00 C ATOM 493 O ARG A 33 -5.076 8.332 -0.042 1.00 0.00 O ATOM 494 CB ARG A 33 -5.485 6.534 2.342 1.00 0.00 C ATOM 495 CG ARG A 33 -6.205 5.813 3.473 1.00 0.00 C ATOM 496 CD ARG A 33 -7.642 6.292 3.619 1.00 0.00 C ATOM 497 NE ARG A 33 -7.794 7.253 4.710 1.00 0.00 N ATOM 498 CZ ARG A 33 -8.969 7.714 5.140 1.00 0.00 C ATOM 499 NH1 ARG A 33 -10.102 7.231 4.643 1.00 0.00 N ATOM 500 NH2 ARG A 33 -9.010 8.634 6.095 1.00 0.00 N ATOM 0 H ARG A 33 -6.142 4.434 1.155 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.146 7.120 1.117 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.508 6.074 2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.310 7.568 2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.196 4.739 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.670 5.977 4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.967 6.750 2.685 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.293 5.436 3.798 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.949 7.592 5.171 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.076 6.504 3.929 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.998 7.588 4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.143 8.988 6.500 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.908 8.987 6.425 1.00 0.00 H new ATOM 514 N HIS A 34 -5.049 6.353 -1.104 1.00 0.00 N ATOM 515 CA HIS A 34 -4.303 6.863 -2.244 1.00 0.00 C ATOM 516 C HIS A 34 -5.259 7.331 -3.327 1.00 0.00 C ATOM 517 O HIS A 34 -4.874 8.047 -4.250 1.00 0.00 O ATOM 518 CB HIS A 34 -3.357 5.794 -2.794 1.00 0.00 C ATOM 519 CG HIS A 34 -2.161 5.564 -1.925 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.274 6.555 -1.575 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.726 4.434 -1.309 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.352 6.009 -0.770 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.583 4.725 -0.575 1.00 0.00 N ATOM 0 H HIS A 34 -5.285 5.362 -1.161 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.703 7.711 -1.913 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.903 4.857 -2.906 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.024 6.089 -3.789 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.311 7.529 -1.874 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.194 3.463 -1.379 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.475 6.551 -0.336 1.00 0.00 H new ATOM 531 N MET A 35 -6.528 6.988 -3.161 1.00 0.00 N ATOM 532 CA MET A 35 -7.559 7.426 -4.090 1.00 0.00 C ATOM 533 C MET A 35 -8.067 8.803 -3.694 1.00 0.00 C ATOM 534 O MET A 35 -8.585 9.552 -4.520 1.00 0.00 O ATOM 535 CB MET A 35 -8.720 6.431 -4.119 1.00 0.00 C ATOM 536 CG MET A 35 -8.317 5.022 -4.527 1.00 0.00 C ATOM 537 SD MET A 35 -9.552 3.788 -4.072 1.00 0.00 S ATOM 538 CE MET A 35 -8.642 2.276 -4.385 1.00 0.00 C ATOM 0 H MET A 35 -6.868 6.409 -2.393 1.00 0.00 H new ATOM 0 HA MET A 35 -7.123 7.478 -5.088 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.179 6.395 -3.131 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.480 6.795 -4.810 1.00 0.00 H new ATOM 0 HG2 MET A 35 -8.158 4.991 -5.605 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.366 4.770 -4.057 1.00 0.00 H new ATOM 0 HE1 MET A 35 -9.289 1.418 -4.202 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.305 2.262 -5.422 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.778 2.227 -3.722 1.00 0.00 H new ATOM 548 N LEU A 36 -7.873 9.147 -2.429 1.00 0.00 N ATOM 549 CA LEU A 36 -8.272 10.446 -1.914 1.00 0.00 C ATOM 550 C LEU A 36 -7.091 11.103 -1.211 1.00 0.00 C ATOM 551 O LEU A 36 -7.086 11.262 0.012 1.00 0.00 O ATOM 552 CB LEU A 36 -9.453 10.306 -0.946 1.00 0.00 C ATOM 553 CG LEU A 36 -10.323 9.063 -1.146 1.00 0.00 C ATOM 554 CD1 LEU A 36 -10.418 8.265 0.146 1.00 0.00 C ATOM 555 CD2 LEU A 36 -11.711 9.453 -1.637 1.00 0.00 C ATOM 0 H LEU A 36 -7.438 8.538 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.588 11.072 -2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.066 10.298 0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.084 11.189 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.855 8.435 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.040 7.385 -0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.420 7.953 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.861 8.885 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -12.314 8.555 -1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -12.187 10.103 -0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.626 9.981 -2.587 1.00 0.00 H new ATOM 567 N VAL A 37 -6.067 11.424 -1.985 1.00 0.00 N ATOM 568 CA VAL A 37 -4.857 12.014 -1.437 1.00 0.00 C ATOM 569 C VAL A 37 -4.983 13.528 -1.353 1.00 0.00 C ATOM 570 O VAL A 37 -5.898 14.088 -1.996 1.00 0.00 O ATOM 571 CB VAL A 37 -3.610 11.657 -2.276 1.00 0.00 C ATOM 572 CG1 VAL A 37 -3.099 10.273 -1.918 1.00 0.00 C ATOM 573 CG2 VAL A 37 -3.910 11.747 -3.764 1.00 0.00 C ATOM 574 OXT VAL A 37 -4.165 14.153 -0.656 1.00 0.00 O ATOM 0 H VAL A 37 -6.050 11.286 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.732 11.600 -0.437 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.830 12.382 -2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.221 10.042 -2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.832 10.246 -0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.877 9.536 -2.114 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.015 11.491 -4.332 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -4.711 11.052 -4.016 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.219 12.762 -4.012 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.713 3.465 0.164 1.00 0.00 ZN