USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 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 11 HIS HE2 : A 11 HIS NE2 : A 54H ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 55H ZNZN :(H bumps) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.794 K(o=0.79,f=-0.86) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0132) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 170:sc= 0 (180deg=-0.102) USER MOD Single : A 18 GLN : amide:sc=-0.00257 X(o=-0.0026,f=-0.31) USER MOD Single : A 21 GLN : amide:sc= -0.204 X(o=-0.2,f=-0.2) USER MOD Single : A 26 ASN : amide:sc= -0.619 K(o=-0.62,f=-0.01) USER MOD Single : A 29 SER OG : rot 150:sc=-0.000978 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -172:sc=-0.00174 (180deg=-0.0679) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.495 2.532 8.148 1.00 0.00 N ATOM 2 CA LEU A 1 -8.996 1.769 6.992 1.00 0.00 C ATOM 3 C LEU A 1 -8.319 2.243 5.706 1.00 0.00 C ATOM 4 O LEU A 1 -8.717 3.262 5.141 1.00 0.00 O ATOM 5 CB LEU A 1 -10.527 1.880 6.903 1.00 0.00 C ATOM 6 CG LEU A 1 -11.145 1.145 5.701 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.819 -0.352 5.719 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.666 1.335 5.717 1.00 0.00 C ATOM 0 H1 LEU A 1 -8.964 2.198 9.014 1.00 0.00 H new ATOM 0 H2 LEU A 1 -7.468 2.394 8.236 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.698 3.543 8.011 1.00 0.00 H new ATOM 0 HA LEU A 1 -8.747 0.716 7.126 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.963 1.483 7.820 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.801 2.934 6.850 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.718 1.569 4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.274 -0.834 4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.738 -0.489 5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -11.213 -0.799 6.632 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -13.107 0.815 4.866 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -13.074 0.928 6.642 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.901 2.398 5.654 1.00 0.00 H new ATOM 22 N THR A 2 -7.290 1.514 5.254 1.00 0.00 N ATOM 23 CA THR A 2 -6.580 1.839 4.029 1.00 0.00 C ATOM 24 C THR A 2 -6.005 0.588 3.374 1.00 0.00 C ATOM 25 O THR A 2 -5.601 -0.359 4.047 1.00 0.00 O ATOM 26 CB THR A 2 -5.512 2.919 4.276 1.00 0.00 C ATOM 27 OG1 THR A 2 -4.924 3.305 3.050 1.00 0.00 O ATOM 28 CG2 THR A 2 -4.410 2.449 5.231 1.00 0.00 C ATOM 0 H THR A 2 -6.934 0.686 5.732 1.00 0.00 H new ATOM 0 HA THR A 2 -7.296 2.260 3.323 1.00 0.00 H new ATOM 0 HB THR A 2 -6.019 3.764 4.741 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.247 3.994 3.215 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.683 3.249 5.370 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.850 2.187 6.193 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.912 1.576 4.810 1.00 0.00 H new ATOM 36 N CYS A 3 -6.011 0.596 2.039 1.00 0.00 N ATOM 37 CA CYS A 3 -5.597 -0.515 1.215 1.00 0.00 C ATOM 38 C CYS A 3 -4.083 -0.707 1.267 1.00 0.00 C ATOM 39 O CYS A 3 -3.330 0.188 0.894 1.00 0.00 O ATOM 40 CB CYS A 3 -6.067 -0.273 -0.216 1.00 0.00 C ATOM 41 SG CYS A 3 -5.805 -1.669 -1.323 1.00 0.00 S ATOM 0 H CYS A 3 -6.315 1.405 1.497 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.050 -1.431 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.129 -0.029 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.546 0.597 -0.616 1.00 0.00 H new ATOM 46 N PHE A 4 -3.645 -1.899 1.676 1.00 0.00 N ATOM 47 CA PHE A 4 -2.246 -2.280 1.790 1.00 0.00 C ATOM 48 C PHE A 4 -1.701 -2.831 0.463 1.00 0.00 C ATOM 49 O PHE A 4 -0.810 -3.678 0.467 1.00 0.00 O ATOM 50 CB PHE A 4 -2.141 -3.323 2.912 1.00 0.00 C ATOM 51 CG PHE A 4 -2.869 -2.972 4.202 1.00 0.00 C ATOM 52 CD1 PHE A 4 -2.682 -1.716 4.810 1.00 0.00 C ATOM 53 CD2 PHE A 4 -3.739 -3.905 4.798 1.00 0.00 C ATOM 54 CE1 PHE A 4 -3.351 -1.394 6.002 1.00 0.00 C ATOM 55 CE2 PHE A 4 -4.407 -3.585 5.994 1.00 0.00 C ATOM 56 CZ PHE A 4 -4.218 -2.328 6.593 1.00 0.00 C ATOM 0 H PHE A 4 -4.282 -2.649 1.945 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.639 -1.406 2.028 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.531 -4.271 2.541 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.087 -3.480 3.141 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.019 -0.994 4.356 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.894 -4.869 4.336 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.199 -0.430 6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.066 -4.307 6.453 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.738 -2.080 7.506 1.00 0.00 H new ATOM 66 N ASN A 5 -2.241 -2.356 -0.668 1.00 0.00 N ATOM 67 CA ASN A 5 -1.935 -2.831 -2.011 1.00 0.00 C ATOM 68 C ASN A 5 -1.819 -1.629 -2.945 1.00 0.00 C ATOM 69 O ASN A 5 -0.714 -1.250 -3.332 1.00 0.00 O ATOM 70 CB ASN A 5 -3.041 -3.812 -2.435 1.00 0.00 C ATOM 71 CG ASN A 5 -3.056 -4.144 -3.924 1.00 0.00 C ATOM 72 OD1 ASN A 5 -2.185 -4.856 -4.410 1.00 0.00 O ATOM 73 ND2 ASN A 5 -4.063 -3.637 -4.641 1.00 0.00 N ATOM 0 H ASN A 5 -2.928 -1.602 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.983 -3.361 -2.049 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.924 -4.737 -1.871 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.008 -3.391 -2.160 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.130 -3.838 -5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.764 -3.049 -4.191 1.00 0.00 H new ATOM 80 N CYS A 6 -2.968 -1.040 -3.293 1.00 0.00 N ATOM 81 CA CYS A 6 -3.081 0.100 -4.182 1.00 0.00 C ATOM 82 C CYS A 6 -2.932 1.427 -3.425 1.00 0.00 C ATOM 83 O CYS A 6 -2.754 2.468 -4.053 1.00 0.00 O ATOM 84 CB CYS A 6 -4.395 0.007 -4.970 1.00 0.00 C ATOM 85 SG CYS A 6 -5.922 0.597 -4.187 1.00 0.00 S ATOM 0 H CYS A 6 -3.871 -1.362 -2.946 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.259 0.079 -4.898 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.264 0.562 -5.899 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.545 -1.038 -5.241 1.00 0.00 H new ATOM 90 N GLY A 7 -3.009 1.395 -2.086 1.00 0.00 N ATOM 91 CA GLY A 7 -2.775 2.552 -1.237 1.00 0.00 C ATOM 92 C GLY A 7 -3.977 3.469 -1.047 1.00 0.00 C ATOM 93 O GLY A 7 -3.841 4.499 -0.389 1.00 0.00 O ATOM 0 H GLY A 7 -3.239 0.549 -1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.445 2.204 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.957 3.134 -1.661 1.00 0.00 H new ATOM 97 N LYS A 8 -5.145 3.133 -1.605 1.00 0.00 N ATOM 98 CA LYS A 8 -6.299 3.980 -1.570 1.00 0.00 C ATOM 99 C LYS A 8 -7.065 3.746 -0.264 1.00 0.00 C ATOM 100 O LYS A 8 -7.229 2.596 0.145 1.00 0.00 O ATOM 101 CB LYS A 8 -7.129 3.574 -2.777 1.00 0.00 C ATOM 102 CG LYS A 8 -6.521 4.082 -4.091 1.00 0.00 C ATOM 103 CD LYS A 8 -7.456 3.781 -5.269 1.00 0.00 C ATOM 104 CE LYS A 8 -6.786 4.076 -6.617 1.00 0.00 C ATOM 105 NZ LYS A 8 -6.407 5.494 -6.756 1.00 0.00 N ATOM 0 H LYS A 8 -5.297 2.251 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.047 5.040 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.211 2.488 -2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.140 3.966 -2.670 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.344 5.155 -4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.553 3.609 -4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.759 2.734 -5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.363 4.378 -5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.898 3.453 -6.723 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.465 3.803 -7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.020 5.658 -7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.245 6.093 -6.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.687 5.732 -6.044 1.00 0.00 H new ATOM 119 N PRO A 9 -7.545 4.810 0.399 1.00 0.00 N ATOM 120 CA PRO A 9 -8.307 4.689 1.627 1.00 0.00 C ATOM 121 C PRO A 9 -9.738 4.231 1.348 1.00 0.00 C ATOM 122 O PRO A 9 -10.185 4.195 0.201 1.00 0.00 O ATOM 123 CB PRO A 9 -8.284 6.083 2.255 1.00 0.00 C ATOM 124 CG PRO A 9 -8.225 6.999 1.034 1.00 0.00 C ATOM 125 CD PRO A 9 -7.367 6.209 0.045 1.00 0.00 C ATOM 0 HA PRO A 9 -7.880 3.940 2.294 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.172 6.270 2.859 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.421 6.220 2.906 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.219 7.201 0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.777 7.963 1.275 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.681 6.396 -0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.319 6.500 0.116 1.00 0.00 H new ATOM 133 N GLY A 10 -10.454 3.888 2.422 1.00 0.00 N ATOM 134 CA GLY A 10 -11.865 3.532 2.374 1.00 0.00 C ATOM 135 C GLY A 10 -12.092 2.042 2.126 1.00 0.00 C ATOM 136 O GLY A 10 -13.239 1.603 2.085 1.00 0.00 O ATOM 0 H GLY A 10 -10.059 3.851 3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.339 3.815 3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.353 4.105 1.586 1.00 0.00 H new ATOM 140 N HIS A 11 -11.016 1.260 1.976 1.00 0.00 N ATOM 141 CA HIS A 11 -11.084 -0.183 1.843 1.00 0.00 C ATOM 142 C HIS A 11 -9.750 -0.786 2.264 1.00 0.00 C ATOM 143 O HIS A 11 -8.822 -0.063 2.620 1.00 0.00 O ATOM 144 CB HIS A 11 -11.496 -0.595 0.424 1.00 0.00 C ATOM 145 CG HIS A 11 -10.496 -0.288 -0.663 1.00 0.00 C ATOM 146 ND1 HIS A 11 -10.479 0.876 -1.398 1.00 0.00 N ATOM 147 CD2 HIS A 11 -9.514 -1.048 -1.234 1.00 0.00 C ATOM 148 CE1 HIS A 11 -9.519 0.721 -2.329 1.00 0.00 C ATOM 149 NE2 HIS A 11 -8.787 -0.403 -2.240 1.00 0.00 N ATOM 0 H HIS A 11 -10.065 1.626 1.944 1.00 0.00 H new ATOM 0 HA HIS A 11 -11.859 -0.574 2.503 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -11.692 -1.667 0.419 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -12.435 -0.098 0.179 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -11.075 1.693 -1.264 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.315 -2.066 -0.932 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -9.347 1.456 -3.101 1.00 0.00 H new ATOM 157 N THR A 12 -9.683 -2.117 2.226 1.00 0.00 N ATOM 158 CA THR A 12 -8.523 -2.906 2.624 1.00 0.00 C ATOM 159 C THR A 12 -8.059 -3.726 1.426 1.00 0.00 C ATOM 160 O THR A 12 -8.848 -4.022 0.532 1.00 0.00 O ATOM 161 CB THR A 12 -8.891 -3.806 3.817 1.00 0.00 C ATOM 162 OG1 THR A 12 -9.624 -3.067 4.770 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.652 -4.376 4.515 1.00 0.00 C ATOM 0 H THR A 12 -10.462 -2.692 1.906 1.00 0.00 H new ATOM 0 HA THR A 12 -7.707 -2.256 2.941 1.00 0.00 H new ATOM 0 HB THR A 12 -9.483 -4.630 3.419 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.856 -3.647 5.525 1.00 0.00 H new ATOM 0 HG21 THR A 12 -7.962 -5.004 5.350 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.077 -4.972 3.806 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.035 -3.558 4.886 1.00 0.00 H new ATOM 171 N ALA A 13 -6.779 -4.109 1.407 1.00 0.00 N ATOM 172 CA ALA A 13 -6.226 -4.936 0.343 1.00 0.00 C ATOM 173 C ALA A 13 -6.977 -6.252 0.170 1.00 0.00 C ATOM 174 O ALA A 13 -7.047 -6.779 -0.937 1.00 0.00 O ATOM 175 CB ALA A 13 -4.747 -5.206 0.608 1.00 0.00 C ATOM 0 H ALA A 13 -6.104 -3.853 2.127 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.340 -4.380 -0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.341 -5.825 -0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.206 -4.261 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.637 -5.725 1.560 1.00 0.00 H new ATOM 181 N ARG A 14 -7.557 -6.754 1.264 1.00 0.00 N ATOM 182 CA ARG A 14 -8.402 -7.937 1.268 1.00 0.00 C ATOM 183 C ARG A 14 -9.548 -7.774 0.273 1.00 0.00 C ATOM 184 O ARG A 14 -9.863 -8.680 -0.494 1.00 0.00 O ATOM 185 CB ARG A 14 -8.962 -8.105 2.683 1.00 0.00 C ATOM 186 CG ARG A 14 -9.729 -9.416 2.909 1.00 0.00 C ATOM 187 CD ARG A 14 -8.855 -10.659 2.700 1.00 0.00 C ATOM 188 NE ARG A 14 -9.565 -11.880 3.105 1.00 0.00 N ATOM 189 CZ ARG A 14 -9.065 -13.124 3.011 1.00 0.00 C ATOM 190 NH1 ARG A 14 -7.833 -13.332 2.524 1.00 0.00 N ATOM 191 NH2 ARG A 14 -9.806 -14.167 3.408 1.00 0.00 N ATOM 0 H ARG A 14 -7.446 -6.336 2.188 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.823 -8.814 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.139 -8.052 3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.625 -7.268 2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.131 -9.426 3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.579 -9.456 2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.568 -10.733 1.651 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.935 -10.562 3.277 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.506 -11.776 3.485 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.265 -12.541 2.220 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.464 -14.281 2.458 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.744 -14.015 3.779 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.432 -15.114 3.339 1.00 0.00 H new ATOM 205 N MET A 15 -10.165 -6.592 0.326 1.00 0.00 N ATOM 206 CA MET A 15 -11.301 -6.199 -0.485 1.00 0.00 C ATOM 207 C MET A 15 -10.883 -5.828 -1.908 1.00 0.00 C ATOM 208 O MET A 15 -11.629 -6.065 -2.857 1.00 0.00 O ATOM 209 CB MET A 15 -11.989 -5.003 0.187 1.00 0.00 C ATOM 210 CG MET A 15 -12.389 -5.319 1.633 1.00 0.00 C ATOM 211 SD MET A 15 -13.658 -4.241 2.364 1.00 0.00 S ATOM 212 CE MET A 15 -15.124 -4.773 1.441 1.00 0.00 C ATOM 0 H MET A 15 -9.867 -5.856 0.966 1.00 0.00 H new ATOM 0 HA MET A 15 -11.986 -7.044 -0.560 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.319 -4.143 0.174 1.00 0.00 H new ATOM 0 HB3 MET A 15 -12.875 -4.725 -0.383 1.00 0.00 H new ATOM 0 HG2 MET A 15 -12.748 -6.348 1.673 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.496 -5.268 2.255 1.00 0.00 H new ATOM 0 HE1 MET A 15 -16.016 -4.337 1.891 1.00 0.00 H new ATOM 0 HE2 MET A 15 -15.042 -4.443 0.406 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.198 -5.860 1.470 1.00 0.00 H new ATOM 222 N CYS A 16 -9.699 -5.227 -2.047 1.00 0.00 N ATOM 223 CA CYS A 16 -9.202 -4.704 -3.305 1.00 0.00 C ATOM 224 C CYS A 16 -8.766 -5.788 -4.286 1.00 0.00 C ATOM 225 O CYS A 16 -7.991 -6.679 -3.946 1.00 0.00 O ATOM 226 CB CYS A 16 -8.050 -3.752 -3.026 1.00 0.00 C ATOM 227 SG CYS A 16 -7.374 -2.805 -4.393 1.00 0.00 S ATOM 0 H CYS A 16 -9.053 -5.092 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.028 -4.180 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.380 -3.046 -2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.237 -4.333 -2.591 1.00 0.00 H new ATOM 232 N ARG A 17 -9.256 -5.653 -5.519 1.00 0.00 N ATOM 233 CA ARG A 17 -8.917 -6.475 -6.673 1.00 0.00 C ATOM 234 C ARG A 17 -7.841 -5.781 -7.521 1.00 0.00 C ATOM 235 O ARG A 17 -7.100 -6.443 -8.245 1.00 0.00 O ATOM 236 CB ARG A 17 -10.201 -6.684 -7.487 1.00 0.00 C ATOM 237 CG ARG A 17 -10.024 -7.525 -8.757 1.00 0.00 C ATOM 238 CD ARG A 17 -9.484 -8.929 -8.465 1.00 0.00 C ATOM 239 NE ARG A 17 -9.464 -9.748 -9.683 1.00 0.00 N ATOM 240 CZ ARG A 17 -9.004 -11.009 -9.751 1.00 0.00 C ATOM 241 NH1 ARG A 17 -8.521 -11.621 -8.660 1.00 0.00 N ATOM 242 NH2 ARG A 17 -9.028 -11.661 -10.921 1.00 0.00 N ATOM 0 H ARG A 17 -9.936 -4.928 -5.748 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.514 -7.437 -6.356 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.945 -7.164 -6.851 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.601 -5.709 -7.766 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.982 -7.608 -9.270 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.343 -7.012 -9.436 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.477 -8.857 -8.054 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.103 -9.411 -7.708 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.826 -9.330 -10.540 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.500 -11.129 -7.767 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.175 -12.578 -8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.394 -11.200 -11.754 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.680 -12.618 -10.979 1.00 0.00 H new ATOM 256 N GLN A 18 -7.784 -4.445 -7.438 1.00 0.00 N ATOM 257 CA GLN A 18 -6.925 -3.568 -8.224 1.00 0.00 C ATOM 258 C GLN A 18 -5.447 -3.958 -8.130 1.00 0.00 C ATOM 259 O GLN A 18 -5.030 -4.579 -7.153 1.00 0.00 O ATOM 260 CB GLN A 18 -7.040 -2.111 -7.761 1.00 0.00 C ATOM 261 CG GLN A 18 -8.466 -1.630 -7.502 1.00 0.00 C ATOM 262 CD GLN A 18 -8.484 -0.205 -6.956 1.00 0.00 C ATOM 263 OE1 GLN A 18 -8.635 -0.004 -5.751 1.00 0.00 O ATOM 264 NE2 GLN A 18 -8.327 0.786 -7.833 1.00 0.00 N ATOM 0 H GLN A 18 -8.370 -3.926 -6.784 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.268 -3.675 -9.253 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.459 -1.988 -6.847 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.587 -1.468 -8.516 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.040 -1.674 -8.428 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.954 -2.299 -6.793 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.205 0.576 -8.824 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.329 1.755 -7.514 1.00 0.00 H new ATOM 273 N PRO A 19 -4.646 -3.547 -9.122 1.00 0.00 N ATOM 274 CA PRO A 19 -3.203 -3.714 -9.138 1.00 0.00 C ATOM 275 C PRO A 19 -2.579 -3.043 -7.912 1.00 0.00 C ATOM 276 O PRO A 19 -3.180 -2.151 -7.312 1.00 0.00 O ATOM 277 CB PRO A 19 -2.727 -3.032 -10.425 1.00 0.00 C ATOM 278 CG PRO A 19 -3.950 -3.088 -11.341 1.00 0.00 C ATOM 279 CD PRO A 19 -5.117 -2.969 -10.362 1.00 0.00 C ATOM 0 HA PRO A 19 -2.914 -4.764 -9.109 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.412 -2.005 -10.241 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.875 -3.553 -10.862 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.948 -2.275 -12.067 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.990 -4.020 -11.905 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.408 -1.928 -10.223 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.995 -3.498 -10.733 1.00 0.00 H new ATOM 287 N ARG A 20 -1.365 -3.460 -7.544 1.00 0.00 N ATOM 288 CA ARG A 20 -0.644 -2.892 -6.426 1.00 0.00 C ATOM 289 C ARG A 20 0.137 -1.667 -6.901 1.00 0.00 C ATOM 290 O ARG A 20 0.296 -1.441 -8.101 1.00 0.00 O ATOM 291 CB ARG A 20 0.321 -3.963 -5.879 1.00 0.00 C ATOM 292 CG ARG A 20 1.600 -4.012 -6.723 1.00 0.00 C ATOM 293 CD ARG A 20 2.522 -5.201 -6.432 1.00 0.00 C ATOM 294 NE ARG A 20 3.935 -4.869 -6.692 1.00 0.00 N ATOM 295 CZ ARG A 20 4.442 -4.361 -7.832 1.00 0.00 C ATOM 296 NH1 ARG A 20 3.699 -4.270 -8.943 1.00 0.00 N ATOM 297 NH2 ARG A 20 5.708 -3.923 -7.857 1.00 0.00 N ATOM 0 H ARG A 20 -0.860 -4.206 -8.023 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.333 -2.584 -5.640 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.571 -3.741 -4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.166 -4.938 -5.888 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.322 -4.037 -7.777 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.159 -3.090 -6.563 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.405 -5.507 -5.392 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.228 -6.050 -7.049 1.00 0.00 H new ATOM 0 HE ARG A 20 4.594 -5.041 -5.933 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.730 -4.589 -8.936 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.102 -3.882 -9.796 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.282 -3.975 -7.016 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.097 -3.537 -8.717 1.00 0.00 H new ATOM 311 N GLN A 21 0.666 -0.907 -5.944 1.00 0.00 N ATOM 312 CA GLN A 21 1.548 0.208 -6.201 1.00 0.00 C ATOM 313 C GLN A 21 2.949 -0.366 -6.242 1.00 0.00 C ATOM 314 O GLN A 21 3.310 -1.222 -5.437 1.00 0.00 O ATOM 315 CB GLN A 21 1.430 1.238 -5.091 1.00 0.00 C ATOM 316 CG GLN A 21 2.297 2.486 -5.322 1.00 0.00 C ATOM 317 CD GLN A 21 2.021 3.155 -6.667 1.00 0.00 C ATOM 318 OE1 GLN A 21 0.875 3.458 -6.988 1.00 0.00 O ATOM 319 NE2 GLN A 21 3.069 3.380 -7.463 1.00 0.00 N ATOM 0 H GLN A 21 0.484 -1.060 -4.952 1.00 0.00 H new ATOM 0 HA GLN A 21 1.297 0.709 -7.136 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.387 1.541 -4.996 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.715 0.777 -4.145 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.116 3.202 -4.521 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.349 2.207 -5.269 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.006 3.114 -7.160 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.933 3.818 -8.374 1.00 0.00 H new ATOM 328 N GLU A 22 3.736 0.112 -7.192 1.00 0.00 N ATOM 329 CA GLU A 22 5.048 -0.367 -7.478 1.00 0.00 C ATOM 330 C GLU A 22 5.973 -0.246 -6.273 1.00 0.00 C ATOM 331 O GLU A 22 6.509 -1.250 -5.805 1.00 0.00 O ATOM 332 CB GLU A 22 5.492 0.434 -8.694 1.00 0.00 C ATOM 333 CG GLU A 22 4.863 -0.103 -9.989 1.00 0.00 C ATOM 334 CD GLU A 22 5.202 -1.571 -10.266 1.00 0.00 C ATOM 335 OE1 GLU A 22 6.316 -1.997 -9.890 1.00 0.00 O ATOM 336 OE2 GLU A 22 4.320 -2.267 -10.813 1.00 0.00 O ATOM 0 H GLU A 22 3.451 0.878 -7.803 1.00 0.00 H new ATOM 0 HA GLU A 22 5.072 -1.435 -7.696 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.215 1.480 -8.562 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.578 0.400 -8.776 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.780 0.008 -9.931 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.201 0.505 -10.828 1.00 0.00 H new ATOM 343 N GLY A 23 6.119 0.976 -5.762 1.00 0.00 N ATOM 344 CA GLY A 23 6.887 1.272 -4.572 1.00 0.00 C ATOM 345 C GLY A 23 5.981 1.347 -3.344 1.00 0.00 C ATOM 346 O GLY A 23 4.977 0.640 -3.243 1.00 0.00 O ATOM 0 H GLY A 23 5.692 1.802 -6.181 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.645 0.503 -4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.413 2.218 -4.699 1.00 0.00 H new ATOM 350 N CYS A 24 6.366 2.218 -2.410 1.00 0.00 N ATOM 351 CA CYS A 24 5.704 2.451 -1.139 1.00 0.00 C ATOM 352 C CYS A 24 4.666 3.546 -1.334 1.00 0.00 C ATOM 353 O CYS A 24 5.016 4.709 -1.511 1.00 0.00 O ATOM 354 CB CYS A 24 6.748 2.843 -0.087 1.00 0.00 C ATOM 355 SG CYS A 24 6.175 2.842 1.622 1.00 0.00 S ATOM 0 H CYS A 24 7.190 2.806 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 24 5.201 1.550 -0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.593 2.159 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.121 3.839 -0.325 1.00 0.00 H new ATOM 360 N TRP A 25 3.389 3.167 -1.301 1.00 0.00 N ATOM 361 CA TRP A 25 2.276 4.079 -1.496 1.00 0.00 C ATOM 362 C TRP A 25 2.120 5.037 -0.319 1.00 0.00 C ATOM 363 O TRP A 25 1.630 6.152 -0.483 1.00 0.00 O ATOM 364 CB TRP A 25 1.005 3.253 -1.699 1.00 0.00 C ATOM 365 CG TRP A 25 0.597 2.312 -0.616 1.00 0.00 C ATOM 366 CD1 TRP A 25 0.698 0.971 -0.661 1.00 0.00 C ATOM 367 CD2 TRP A 25 -0.041 2.617 0.647 1.00 0.00 C ATOM 368 NE1 TRP A 25 0.232 0.423 0.518 1.00 0.00 N ATOM 369 CE2 TRP A 25 -0.231 1.408 1.370 1.00 0.00 C ATOM 370 CE3 TRP A 25 -0.503 3.803 1.235 1.00 0.00 C ATOM 371 CZ2 TRP A 25 -0.794 1.395 2.653 1.00 0.00 C ATOM 372 CZ3 TRP A 25 -1.015 3.812 2.545 1.00 0.00 C ATOM 373 CH2 TRP A 25 -1.172 2.606 3.252 1.00 0.00 C ATOM 0 H TRP A 25 3.100 2.203 -1.135 1.00 0.00 H new ATOM 0 HA TRP A 25 2.466 4.694 -2.376 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.180 3.946 -1.866 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.126 2.675 -2.615 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.086 0.406 -1.496 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.230 -0.574 0.731 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.465 4.724 0.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.936 0.461 3.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.288 4.748 3.010 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.582 2.612 4.251 1.00 0.00 H new ATOM 384 N ASN A 26 2.522 4.581 0.869 1.00 0.00 N ATOM 385 CA ASN A 26 2.348 5.303 2.116 1.00 0.00 C ATOM 386 C ASN A 26 3.379 6.419 2.225 1.00 0.00 C ATOM 387 O ASN A 26 3.017 7.583 2.377 1.00 0.00 O ATOM 388 CB ASN A 26 2.453 4.300 3.273 1.00 0.00 C ATOM 389 CG ASN A 26 2.864 4.952 4.589 1.00 0.00 C ATOM 390 OD1 ASN A 26 2.132 5.773 5.135 1.00 0.00 O ATOM 391 ND2 ASN A 26 4.051 4.601 5.087 1.00 0.00 N ATOM 0 H ASN A 26 2.986 3.680 0.986 1.00 0.00 H new ATOM 0 HA ASN A 26 1.367 5.777 2.154 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.492 3.803 3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.178 3.529 3.014 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.383 5.019 5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.626 3.914 4.599 1.00 0.00 H new ATOM 398 N CYS A 27 4.660 6.046 2.158 1.00 0.00 N ATOM 399 CA CYS A 27 5.766 6.966 2.361 1.00 0.00 C ATOM 400 C CYS A 27 6.289 7.564 1.050 1.00 0.00 C ATOM 401 O CYS A 27 7.003 8.564 1.088 1.00 0.00 O ATOM 402 CB CYS A 27 6.832 6.303 3.243 1.00 0.00 C ATOM 403 SG CYS A 27 8.333 5.648 2.472 1.00 0.00 S ATOM 0 H CYS A 27 4.953 5.089 1.960 1.00 0.00 H new ATOM 0 HA CYS A 27 5.410 7.841 2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.139 7.033 3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.352 5.483 3.777 1.00 0.00 H new ATOM 408 N GLY A 28 5.937 6.974 -0.101 1.00 0.00 N ATOM 409 CA GLY A 28 6.276 7.528 -1.410 1.00 0.00 C ATOM 410 C GLY A 28 7.665 7.146 -1.927 1.00 0.00 C ATOM 411 O GLY A 28 8.159 7.781 -2.857 1.00 0.00 O ATOM 0 H GLY A 28 5.411 6.101 -0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.531 7.197 -2.133 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.209 8.615 -1.358 1.00 0.00 H new ATOM 415 N SER A 29 8.292 6.113 -1.354 1.00 0.00 N ATOM 416 CA SER A 29 9.560 5.583 -1.823 1.00 0.00 C ATOM 417 C SER A 29 9.312 4.689 -3.036 1.00 0.00 C ATOM 418 O SER A 29 8.201 4.212 -3.250 1.00 0.00 O ATOM 419 CB SER A 29 10.225 4.801 -0.687 1.00 0.00 C ATOM 420 OG SER A 29 11.451 4.228 -1.090 1.00 0.00 O ATOM 0 H SER A 29 7.921 5.621 -0.541 1.00 0.00 H new ATOM 0 HA SER A 29 10.226 6.392 -2.123 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.396 5.466 0.160 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.552 4.015 -0.345 1.00 0.00 H new ATOM 0 HG SER A 29 12.053 4.169 -0.319 1.00 0.00 H new ATOM 426 N LYS A 30 10.368 4.465 -3.818 1.00 0.00 N ATOM 427 CA LYS A 30 10.391 3.610 -4.991 1.00 0.00 C ATOM 428 C LYS A 30 11.190 2.329 -4.738 1.00 0.00 C ATOM 429 O LYS A 30 10.950 1.318 -5.394 1.00 0.00 O ATOM 430 CB LYS A 30 11.017 4.400 -6.141 1.00 0.00 C ATOM 431 CG LYS A 30 10.098 5.535 -6.611 1.00 0.00 C ATOM 432 CD LYS A 30 10.713 6.342 -7.762 1.00 0.00 C ATOM 433 CE LYS A 30 10.844 5.518 -9.050 1.00 0.00 C ATOM 434 NZ LYS A 30 11.317 6.346 -10.173 1.00 0.00 N ATOM 0 H LYS A 30 11.273 4.900 -3.636 1.00 0.00 H new ATOM 0 HA LYS A 30 9.372 3.311 -5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.973 4.814 -5.821 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.223 3.729 -6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.144 5.118 -6.932 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.889 6.201 -5.774 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.097 7.220 -7.957 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.697 6.703 -7.463 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.538 4.693 -8.887 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.879 5.078 -9.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.395 5.759 -11.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.642 7.118 -10.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.249 6.746 -9.941 1.00 0.00 H new ATOM 448 N GLU A 31 12.138 2.374 -3.796 1.00 0.00 N ATOM 449 CA GLU A 31 13.061 1.294 -3.498 1.00 0.00 C ATOM 450 C GLU A 31 12.321 0.096 -2.914 1.00 0.00 C ATOM 451 O GLU A 31 12.527 -1.040 -3.334 1.00 0.00 O ATOM 452 CB GLU A 31 14.106 1.808 -2.500 1.00 0.00 C ATOM 453 CG GLU A 31 14.802 3.100 -2.954 1.00 0.00 C ATOM 454 CD GLU A 31 15.333 3.011 -4.382 1.00 0.00 C ATOM 455 OE1 GLU A 31 16.360 2.324 -4.565 1.00 0.00 O ATOM 456 OE2 GLU A 31 14.693 3.626 -5.264 1.00 0.00 O ATOM 0 H GLU A 31 12.282 3.193 -3.206 1.00 0.00 H new ATOM 0 HA GLU A 31 13.549 0.969 -4.417 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.623 1.983 -1.538 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.858 1.035 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.100 3.931 -2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.627 3.321 -2.277 1.00 0.00 H new ATOM 463 N HIS A 32 11.471 0.386 -1.927 1.00 0.00 N ATOM 464 CA HIS A 32 10.688 -0.591 -1.181 1.00 0.00 C ATOM 465 C HIS A 32 9.200 -0.279 -1.287 1.00 0.00 C ATOM 466 O HIS A 32 8.815 0.721 -1.892 1.00 0.00 O ATOM 467 CB HIS A 32 11.133 -0.589 0.284 1.00 0.00 C ATOM 468 CG HIS A 32 10.801 0.691 1.009 1.00 0.00 C ATOM 469 ND1 HIS A 32 11.575 1.828 1.009 1.00 0.00 N ATOM 470 CD2 HIS A 32 9.724 1.038 1.771 1.00 0.00 C ATOM 471 CE1 HIS A 32 10.886 2.744 1.715 1.00 0.00 C ATOM 472 NE2 HIS A 32 9.642 2.391 2.084 1.00 0.00 N ATOM 0 H HIS A 32 11.306 1.344 -1.617 1.00 0.00 H new ATOM 0 HA HIS A 32 10.856 -1.581 -1.605 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.660 -1.424 0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.209 -0.755 0.329 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.485 1.952 0.565 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.992 0.318 2.105 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.307 3.705 1.970 1.00 0.00 H new ATOM 480 N ARG A 33 8.381 -1.134 -0.663 1.00 0.00 N ATOM 481 CA ARG A 33 6.940 -1.013 -0.595 1.00 0.00 C ATOM 482 C ARG A 33 6.435 -0.886 0.840 1.00 0.00 C ATOM 483 O ARG A 33 7.169 -1.078 1.800 1.00 0.00 O ATOM 484 CB ARG A 33 6.277 -2.222 -1.231 1.00 0.00 C ATOM 485 CG ARG A 33 6.804 -2.572 -2.627 1.00 0.00 C ATOM 486 CD ARG A 33 5.884 -3.567 -3.346 1.00 0.00 C ATOM 487 NE ARG A 33 4.545 -2.999 -3.584 1.00 0.00 N ATOM 488 CZ ARG A 33 3.435 -3.210 -2.852 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.423 -4.073 -1.825 1.00 0.00 N ATOM 490 NH2 ARG A 33 2.319 -2.532 -3.147 1.00 0.00 N ATOM 0 H ARG A 33 8.730 -1.959 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 33 6.680 -0.103 -1.136 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.416 -3.083 -0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.204 -2.041 -1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.892 -1.663 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.804 -2.996 -2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.332 -3.854 -4.297 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.793 -4.475 -2.750 1.00 0.00 H new ATOM 0 HE ARG A 33 4.449 -2.380 -4.389 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.269 -4.588 -1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.568 -4.214 -1.287 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.316 -1.865 -3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.471 -2.683 -2.600 1.00 0.00 H new ATOM 504 N PHE A 34 5.147 -0.577 0.980 1.00 0.00 N ATOM 505 CA PHE A 34 4.521 -0.312 2.271 1.00 0.00 C ATOM 506 C PHE A 34 4.637 -1.517 3.211 1.00 0.00 C ATOM 507 O PHE A 34 4.859 -1.335 4.406 1.00 0.00 O ATOM 508 CB PHE A 34 3.076 0.166 2.078 1.00 0.00 C ATOM 509 CG PHE A 34 2.213 -0.003 3.313 1.00 0.00 C ATOM 510 CD1 PHE A 34 2.370 0.877 4.400 1.00 0.00 C ATOM 511 CD2 PHE A 34 1.424 -1.160 3.464 1.00 0.00 C ATOM 512 CE1 PHE A 34 1.675 0.652 5.599 1.00 0.00 C ATOM 513 CE2 PHE A 34 0.771 -1.412 4.682 1.00 0.00 C ATOM 514 CZ PHE A 34 0.871 -0.492 5.739 1.00 0.00 C ATOM 0 H PHE A 34 4.504 -0.503 0.192 1.00 0.00 H new ATOM 0 HA PHE A 34 5.061 0.498 2.761 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.085 1.218 1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 34 2.627 -0.385 1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.028 1.729 4.311 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.321 -1.854 2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.758 1.357 6.413 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.191 -2.315 4.806 1.00 0.00 H new ATOM 0 HZ PHE A 34 0.331 -0.664 6.658 1.00 0.00 H new ATOM 524 N ALA A 35 4.530 -2.737 2.671 1.00 0.00 N ATOM 525 CA ALA A 35 4.722 -3.968 3.428 1.00 0.00 C ATOM 526 C ALA A 35 6.079 -3.995 4.140 1.00 0.00 C ATOM 527 O ALA A 35 6.174 -4.431 5.285 1.00 0.00 O ATOM 528 CB ALA A 35 4.574 -5.169 2.490 1.00 0.00 C ATOM 0 H ALA A 35 4.306 -2.893 1.688 1.00 0.00 H new ATOM 0 HA ALA A 35 3.958 -4.017 4.204 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.717 -6.091 3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.578 -5.165 2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.322 -5.107 1.699 1.00 0.00 H new ATOM 534 N GLN A 36 7.120 -3.518 3.452 1.00 0.00 N ATOM 535 CA GLN A 36 8.482 -3.428 3.950 1.00 0.00 C ATOM 536 C GLN A 36 8.656 -2.237 4.895 1.00 0.00 C ATOM 537 O GLN A 36 9.410 -2.321 5.863 1.00 0.00 O ATOM 538 CB GLN A 36 9.429 -3.291 2.753 1.00 0.00 C ATOM 539 CG GLN A 36 9.367 -4.503 1.817 1.00 0.00 C ATOM 540 CD GLN A 36 10.295 -4.315 0.620 1.00 0.00 C ATOM 541 OE1 GLN A 36 11.514 -4.318 0.770 1.00 0.00 O ATOM 542 NE2 GLN A 36 9.725 -4.139 -0.574 1.00 0.00 N ATOM 0 H GLN A 36 7.026 -3.172 2.497 1.00 0.00 H new ATOM 0 HA GLN A 36 8.712 -4.330 4.517 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.175 -2.390 2.194 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.450 -3.166 3.113 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.649 -5.404 2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.344 -4.647 1.470 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.709 -4.143 -0.659 1.00 0.00 H new ATOM 0 HE22 GLN A 36 10.306 -4.001 -1.401 1.00 0.00 H new ATOM 551 N CYS A 37 7.987 -1.120 4.590 1.00 0.00 N ATOM 552 CA CYS A 37 8.120 0.136 5.316 1.00 0.00 C ATOM 553 C CYS A 37 7.674 -0.026 6.773 1.00 0.00 C ATOM 554 O CYS A 37 6.650 -0.660 7.021 1.00 0.00 O ATOM 555 CB CYS A 37 7.264 1.210 4.633 1.00 0.00 C ATOM 556 SG CYS A 37 7.692 2.944 4.938 1.00 0.00 S ATOM 0 H CYS A 37 7.326 -1.069 3.815 1.00 0.00 H new ATOM 0 HA CYS A 37 9.168 0.434 5.308 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.305 1.038 3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.229 1.060 4.941 1.00 0.00 H new ATOM 561 N PRO A 38 8.409 0.545 7.741 1.00 0.00 N ATOM 562 CA PRO A 38 8.003 0.543 9.139 1.00 0.00 C ATOM 563 C PRO A 38 6.775 1.433 9.338 1.00 0.00 C ATOM 564 O PRO A 38 5.924 1.146 10.177 1.00 0.00 O ATOM 565 CB PRO A 38 9.208 1.088 9.904 1.00 0.00 C ATOM 566 CG PRO A 38 9.912 1.990 8.894 1.00 0.00 C ATOM 567 CD PRO A 38 9.662 1.266 7.571 1.00 0.00 C ATOM 0 HA PRO A 38 7.723 -0.451 9.488 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.900 1.645 10.789 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.861 0.284 10.244 1.00 0.00 H new ATOM 0 HG2 PRO A 38 9.495 2.997 8.890 1.00 0.00 H new ATOM 0 HG3 PRO A 38 10.976 2.086 9.109 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.596 1.974 6.745 1.00 0.00 H new ATOM 0 HD3 PRO A 38 10.478 0.582 7.340 1.00 0.00 H new ATOM 575 N LYS A 39 6.704 2.511 8.552 1.00 0.00 N ATOM 576 CA LYS A 39 5.588 3.439 8.507 1.00 0.00 C ATOM 577 C LYS A 39 4.495 2.884 7.593 1.00 0.00 C ATOM 578 O LYS A 39 4.858 2.247 6.580 1.00 0.00 O ATOM 579 CB LYS A 39 6.099 4.794 8.002 1.00 0.00 C ATOM 580 CG LYS A 39 6.932 5.504 9.078 1.00 0.00 C ATOM 581 CD LYS A 39 7.347 6.920 8.653 1.00 0.00 C ATOM 582 CE LYS A 39 8.307 6.962 7.457 1.00 0.00 C ATOM 583 NZ LYS A 39 9.573 6.261 7.738 1.00 0.00 N ATOM 584 OXT LYS A 39 3.311 3.134 7.905 1.00 0.00 O ATOM 0 H LYS A 39 7.454 2.764 7.909 1.00 0.00 H new ATOM 0 HA LYS A 39 5.159 3.570 9.500 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.703 4.648 7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.255 5.422 7.718 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.357 5.558 10.002 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.824 4.915 9.291 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.451 7.490 8.406 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.818 7.418 9.500 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.826 6.508 6.591 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.517 8.000 7.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.242 6.428 6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.978 6.619 8.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.393 5.241 7.826 1.00 0.00 H new TER 598 LYS A 39 HETATM 599 ZN ZN A 54H -7.006 -1.024 -3.071 1.00 0.00 ZN HETATM 600 ZN ZN A 55H 8.019 3.458 2.774 1.00 0.00 ZN