USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 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 32 SER OG : rot -160:sc= -0.0111 USER MOD Set 1.2: A 44 THR OG1 : rot -179:sc= -0.781 USER MOD Single : A 1 LYS N :NH3+ 138:sc= 0.013 (180deg=-0.402) USER MOD Single : A 1 LYS NZ :NH3+ -150:sc= 0.239 (180deg=-1.4!) USER MOD Single : A 2 THR OG1 : rot 171:sc= -6.31! USER MOD Single : A 5 ASN : amide:sc= -0.344 X(o=-0.34,f=-0.0099) USER MOD Single : A 7 SER OG : rot -28:sc= -0.223! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -6.89! K(o=-6.9!,f=-1.6) USER MOD Single : A 21 ASN : amide:sc= -1.12! K(o=-1.1!,f=0.11) USER MOD Single : A 22 LYS NZ :NH3+ -131:sc= -0.797 (180deg=-2.94!) USER MOD Single : A 23 HIS : no HE2:sc= -1.85 X(o=-1.9,f=-1.6) USER MOD Single : A 26 ASN : amide:sc= -1.56 K(o=-1.6,f=-0.12) USER MOD Single : A 27 ASN : amide:sc= 0.63 K(o=0.63,f=-0.71) USER MOD Single : A 29 HIS : no HE2:sc= 0.214 K(o=0.21,f=-2.3!) USER MOD Single : A 45 ASN : amide:sc= -4.94! C(o=-4.9!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.649 6.639 6.395 1.00 0.00 N ATOM 2 CA LYS A 1 12.001 5.568 5.603 1.00 0.00 C ATOM 3 C LYS A 1 12.154 5.854 4.117 1.00 0.00 C ATOM 4 O LYS A 1 12.808 6.821 3.734 1.00 0.00 O ATOM 5 CB LYS A 1 10.517 5.453 5.977 1.00 0.00 C ATOM 6 CG LYS A 1 9.729 6.732 5.760 1.00 0.00 C ATOM 7 CD LYS A 1 8.338 6.642 6.372 1.00 0.00 C ATOM 8 CE LYS A 1 7.562 7.938 6.197 1.00 0.00 C ATOM 9 NZ LYS A 1 7.074 8.113 4.805 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.043 6.888 7.203 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.570 6.304 6.743 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.789 7.477 5.796 1.00 0.00 H new ATOM 0 HA LYS A 1 12.488 4.619 5.828 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.065 4.655 5.389 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.438 5.162 7.024 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.268 7.571 6.200 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.645 6.932 4.692 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.788 5.823 5.908 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.422 6.408 7.433 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.714 7.948 6.882 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.199 8.781 6.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.021 9.127 4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.730 7.646 4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.129 7.688 4.712 1.00 0.00 H new ATOM 25 N THR A 2 11.561 5.014 3.287 1.00 0.00 N ATOM 26 CA THR A 2 11.607 5.207 1.850 1.00 0.00 C ATOM 27 C THR A 2 10.286 5.767 1.348 1.00 0.00 C ATOM 28 O THR A 2 9.370 5.998 2.139 1.00 0.00 O ATOM 29 CB THR A 2 11.955 3.919 1.090 1.00 0.00 C ATOM 30 OG1 THR A 2 10.947 2.937 1.305 1.00 0.00 O ATOM 31 CG2 THR A 2 13.303 3.381 1.536 1.00 0.00 C ATOM 0 H THR A 2 11.041 4.189 3.586 1.00 0.00 H new ATOM 0 HA THR A 2 12.406 5.922 1.654 1.00 0.00 H new ATOM 0 HB THR A 2 12.008 4.151 0.026 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.099 2.176 0.706 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.531 2.468 0.985 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.075 4.125 1.340 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.273 3.163 2.603 1.00 0.00 H new ATOM 39 N CYS A 3 10.217 6.014 0.052 1.00 0.00 N ATOM 40 CA CYS A 3 9.041 6.601 -0.583 1.00 0.00 C ATOM 41 C CYS A 3 7.780 5.870 -0.146 1.00 0.00 C ATOM 42 O CYS A 3 7.599 4.683 -0.425 1.00 0.00 O ATOM 43 CB CYS A 3 9.168 6.528 -2.105 1.00 0.00 C ATOM 44 SG CYS A 3 10.765 7.128 -2.744 1.00 0.00 S ATOM 0 H CYS A 3 10.978 5.813 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 3 8.974 7.645 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.026 5.495 -2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.365 7.112 -2.555 1.00 0.00 H new ATOM 49 N GLU A 4 6.924 6.574 0.559 1.00 0.00 N ATOM 50 CA GLU A 4 5.717 5.981 1.081 1.00 0.00 C ATOM 51 C GLU A 4 4.529 6.880 0.830 1.00 0.00 C ATOM 52 O GLU A 4 4.589 8.090 1.054 1.00 0.00 O ATOM 53 CB GLU A 4 5.858 5.731 2.577 1.00 0.00 C ATOM 54 CG GLU A 4 4.564 5.295 3.250 1.00 0.00 C ATOM 55 CD GLU A 4 4.634 5.471 4.749 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.733 6.629 5.201 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.596 4.462 5.477 1.00 0.00 O1- ATOM 0 H GLU A 4 7.043 7.562 0.784 1.00 0.00 H new ATOM 0 HA GLU A 4 5.556 5.032 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.617 4.965 2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.217 6.642 3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.732 5.876 2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.364 4.250 3.014 1.00 0.00 H new ATOM 64 N ASN A 5 3.458 6.284 0.364 1.00 0.00 N ATOM 65 CA ASN A 5 2.205 6.984 0.235 1.00 0.00 C ATOM 66 C ASN A 5 1.115 6.134 0.829 1.00 0.00 C ATOM 67 O ASN A 5 1.262 4.918 0.966 1.00 0.00 O ATOM 68 CB ASN A 5 1.878 7.303 -1.224 1.00 0.00 C ATOM 69 CG ASN A 5 1.350 6.105 -1.993 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.109 5.349 -2.596 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.036 5.927 -1.973 1.00 0.00 N ATOM 0 H ASN A 5 3.431 5.309 0.066 1.00 0.00 H new ATOM 0 HA ASN A 5 2.283 7.933 0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.139 8.103 -1.258 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.775 7.677 -1.718 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.380 5.139 -2.470 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.559 6.578 -1.460 1.00 0.00 H new ATOM 78 N LEU A 6 0.032 6.770 1.190 1.00 0.00 N ATOM 79 CA LEU A 6 -1.097 6.055 1.726 1.00 0.00 C ATOM 80 C LEU A 6 -2.019 5.661 0.588 1.00 0.00 C ATOM 81 O LEU A 6 -2.489 6.512 -0.157 1.00 0.00 O ATOM 82 CB LEU A 6 -1.835 6.899 2.763 1.00 0.00 C ATOM 83 CG LEU A 6 -2.417 6.115 3.944 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.218 7.031 4.842 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.283 4.991 3.458 1.00 0.00 C ATOM 0 H LEU A 6 -0.093 7.780 1.123 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.747 5.155 2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.149 7.653 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.646 7.431 2.265 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.588 5.696 4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.625 6.459 5.676 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.572 7.821 5.225 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.036 7.474 4.273 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.686 4.447 4.312 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.103 5.394 2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.689 4.314 2.844 1.00 0.00 H new ATOM 97 N SER A 7 -2.229 4.374 0.437 1.00 0.00 N ATOM 98 CA SER A 7 -3.110 3.860 -0.574 1.00 0.00 C ATOM 99 C SER A 7 -4.532 3.826 -0.037 1.00 0.00 C ATOM 100 O SER A 7 -4.805 3.220 1.006 1.00 0.00 O ATOM 101 CB SER A 7 -2.657 2.464 -1.006 1.00 0.00 C ATOM 102 OG SER A 7 -2.602 1.569 0.096 1.00 0.00 O ATOM 0 H SER A 7 -1.791 3.657 1.015 1.00 0.00 H new ATOM 0 HA SER A 7 -3.081 4.511 -1.448 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.343 2.075 -1.758 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.674 2.528 -1.473 1.00 0.00 H new ATOM 0 HG SER A 7 -2.419 2.072 0.917 1.00 0.00 H new ATOM 108 N GLY A 8 -5.419 4.502 -0.734 1.00 0.00 N ATOM 109 CA GLY A 8 -6.799 4.541 -0.337 1.00 0.00 C ATOM 110 C GLY A 8 -7.488 5.770 -0.857 1.00 0.00 C ATOM 111 O GLY A 8 -7.446 6.053 -2.056 1.00 0.00 O ATOM 0 H GLY A 8 -5.203 5.031 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.310 3.652 -0.707 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.866 4.518 0.751 1.00 0.00 H new ATOM 115 N THR A 9 -8.117 6.499 0.046 1.00 0.00 N ATOM 116 CA THR A 9 -8.825 7.718 -0.295 1.00 0.00 C ATOM 117 C THR A 9 -7.873 8.769 -0.870 1.00 0.00 C ATOM 118 O THR A 9 -8.083 9.281 -1.973 1.00 0.00 O ATOM 119 CB THR A 9 -9.563 8.278 0.948 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.142 9.558 0.659 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.621 8.395 2.150 1.00 0.00 C ATOM 0 H THR A 9 -8.151 6.262 1.038 1.00 0.00 H new ATOM 0 HA THR A 9 -9.561 7.477 -1.062 1.00 0.00 H new ATOM 0 HB THR A 9 -10.357 7.576 1.201 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.605 9.895 1.455 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.169 8.791 3.005 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.223 7.411 2.398 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.799 9.067 1.904 1.00 0.00 H new ATOM 129 N PHE A 10 -6.832 9.078 -0.120 1.00 0.00 N ATOM 130 CA PHE A 10 -5.880 10.100 -0.491 1.00 0.00 C ATOM 131 C PHE A 10 -4.725 9.496 -1.281 1.00 0.00 C ATOM 132 O PHE A 10 -4.392 8.331 -1.087 1.00 0.00 O ATOM 133 CB PHE A 10 -5.382 10.791 0.778 1.00 0.00 C ATOM 134 CG PHE A 10 -4.652 12.079 0.538 1.00 0.00 C ATOM 135 CD1 PHE A 10 -5.250 13.113 -0.162 1.00 0.00 C ATOM 136 CD2 PHE A 10 -3.375 12.259 1.033 1.00 0.00 C ATOM 137 CE1 PHE A 10 -4.583 14.305 -0.367 1.00 0.00 C ATOM 138 CE2 PHE A 10 -2.702 13.446 0.830 1.00 0.00 C ATOM 139 CZ PHE A 10 -3.307 14.470 0.130 1.00 0.00 C ATOM 0 H PHE A 10 -6.625 8.622 0.769 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.361 10.837 -1.134 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.234 10.987 1.429 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.722 10.108 1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.249 12.986 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.898 11.462 1.585 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.059 15.105 -0.915 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.702 13.574 1.219 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.782 15.400 -0.029 1.00 0.00 H new ATOM 149 N LYS A 11 -4.158 10.297 -2.181 1.00 0.00 N ATOM 150 CA LYS A 11 -2.885 10.007 -2.861 1.00 0.00 C ATOM 151 C LYS A 11 -2.779 8.586 -3.443 1.00 0.00 C ATOM 152 O LYS A 11 -1.738 7.930 -3.328 1.00 0.00 O ATOM 153 CB LYS A 11 -1.707 10.328 -1.919 1.00 0.00 C ATOM 154 CG LYS A 11 -1.646 9.481 -0.656 1.00 0.00 C ATOM 155 CD LYS A 11 -0.889 10.182 0.460 1.00 0.00 C ATOM 156 CE LYS A 11 0.592 10.331 0.146 1.00 0.00 C ATOM 157 NZ LYS A 11 1.283 11.225 1.111 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.573 11.183 -2.467 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.845 10.658 -3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.775 10.200 -2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.766 11.378 -1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.658 9.254 -0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.164 8.529 -0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.324 11.167 0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.007 9.619 1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.065 9.349 0.160 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.710 10.727 -0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.289 11.297 0.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.850 12.170 1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.194 10.835 2.071 1.00 0.00 H new ATOM 171 N GLY A 12 -3.844 8.129 -4.097 1.00 0.00 N ATOM 172 CA GLY A 12 -3.781 6.875 -4.829 1.00 0.00 C ATOM 173 C GLY A 12 -4.413 5.707 -4.090 1.00 0.00 C ATOM 174 O GLY A 12 -4.095 5.458 -2.933 1.00 0.00 O ATOM 0 H GLY A 12 -4.747 8.603 -4.133 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.280 6.999 -5.790 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.738 6.639 -5.040 1.00 0.00 H new ATOM 178 N PRO A 13 -5.319 4.968 -4.750 1.00 0.00 N ATOM 179 CA PRO A 13 -5.980 3.799 -4.170 1.00 0.00 C ATOM 180 C PRO A 13 -5.221 2.495 -4.431 1.00 0.00 C ATOM 181 O PRO A 13 -4.071 2.511 -4.876 1.00 0.00 O ATOM 182 CB PRO A 13 -7.310 3.788 -4.912 1.00 0.00 C ATOM 183 CG PRO A 13 -7.000 4.333 -6.269 1.00 0.00 C ATOM 184 CD PRO A 13 -5.792 5.227 -6.122 1.00 0.00 C ATOM 0 HA PRO A 13 -6.056 3.860 -3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.718 2.779 -4.976 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.052 4.401 -4.401 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.798 3.525 -6.972 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.848 4.893 -6.662 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.026 4.987 -6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.053 6.276 -6.263 1.00 0.00 H new ATOM 192 N CYS A 14 -5.877 1.367 -4.148 1.00 0.00 N ATOM 193 CA CYS A 14 -5.283 0.052 -4.370 1.00 0.00 C ATOM 194 C CYS A 14 -6.350 -1.056 -4.414 1.00 0.00 C ATOM 195 O CYS A 14 -6.801 -1.438 -5.492 1.00 0.00 O ATOM 196 CB CYS A 14 -4.240 -0.244 -3.290 1.00 0.00 C ATOM 197 SG CYS A 14 -3.395 -1.845 -3.468 1.00 0.00 S ATOM 0 H CYS A 14 -6.822 1.341 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.792 0.067 -5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.492 0.549 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.727 -0.212 -2.315 1.00 0.00 H new ATOM 202 N ILE A 15 -6.770 -1.559 -3.248 1.00 0.00 N ATOM 203 CA ILE A 15 -7.688 -2.708 -3.185 1.00 0.00 C ATOM 204 C ILE A 15 -8.728 -2.548 -2.070 1.00 0.00 C ATOM 205 O ILE A 15 -8.416 -2.081 -0.975 1.00 0.00 O ATOM 206 CB ILE A 15 -6.919 -4.021 -2.947 1.00 0.00 C ATOM 207 CG1 ILE A 15 -6.084 -3.901 -1.670 1.00 0.00 C ATOM 208 CG2 ILE A 15 -6.051 -4.372 -4.149 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.131 -5.049 -1.447 1.00 0.00 C ATOM 0 H ILE A 15 -6.492 -1.193 -2.338 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.198 -2.745 -4.148 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.634 -4.834 -2.820 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.515 -2.972 -1.707 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.756 -3.829 -0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.519 -5.303 -3.954 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.681 -4.492 -5.030 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.331 -3.573 -4.324 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.577 -4.888 -0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.693 -5.980 -1.376 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.433 -5.110 -2.282 1.00 0.00 H new ATOM 221 N PRO A 16 -9.976 -2.964 -2.314 1.00 0.00 N ATOM 222 CA PRO A 16 -11.072 -2.767 -1.371 1.00 0.00 C ATOM 223 C PRO A 16 -11.250 -3.916 -0.373 1.00 0.00 C ATOM 224 O PRO A 16 -12.244 -3.963 0.347 1.00 0.00 O ATOM 225 CB PRO A 16 -12.277 -2.682 -2.303 1.00 0.00 C ATOM 226 CG PRO A 16 -11.944 -3.595 -3.441 1.00 0.00 C ATOM 227 CD PRO A 16 -10.434 -3.657 -3.532 1.00 0.00 C ATOM 0 HA PRO A 16 -10.909 -1.897 -0.735 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.191 -2.996 -1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.439 -1.661 -2.649 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.361 -4.588 -3.273 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.371 -3.223 -4.372 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.078 -4.687 -3.564 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.068 -3.165 -4.433 1.00 0.00 H new ATOM 235 N ASP A 17 -10.291 -4.833 -0.323 1.00 0.00 N ATOM 236 CA ASP A 17 -10.416 -6.013 0.537 1.00 0.00 C ATOM 237 C ASP A 17 -9.851 -5.767 1.932 1.00 0.00 C ATOM 238 O ASP A 17 -10.194 -6.473 2.876 1.00 0.00 O ATOM 239 CB ASP A 17 -9.712 -7.215 -0.090 1.00 0.00 C ATOM 240 CG ASP A 17 -10.340 -7.646 -1.395 1.00 0.00 C ATOM 241 OD1 ASP A 17 -11.230 -8.523 -1.373 1.00 0.00 O ATOM 242 OD2 ASP A 17 -9.944 -7.113 -2.451 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.425 -4.788 -0.860 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.481 -6.222 0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.664 -6.968 -0.260 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.733 -8.049 0.611 1.00 0.00 H new ATOM 247 N GLY A 18 -8.977 -4.774 2.062 1.00 0.00 N ATOM 248 CA GLY A 18 -8.451 -4.419 3.373 1.00 0.00 C ATOM 249 C GLY A 18 -7.163 -5.135 3.722 1.00 0.00 C ATOM 250 O GLY A 18 -6.509 -4.807 4.709 1.00 0.00 O ATOM 0 H GLY A 18 -8.623 -4.210 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.280 -3.343 3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.201 -4.647 4.130 1.00 0.00 H new ATOM 254 N ASN A 19 -6.782 -6.086 2.897 1.00 0.00 N ATOM 255 CA ASN A 19 -5.537 -6.815 3.075 1.00 0.00 C ATOM 256 C ASN A 19 -4.379 -6.028 2.477 1.00 0.00 C ATOM 257 O ASN A 19 -3.851 -6.375 1.420 1.00 0.00 O ATOM 258 CB ASN A 19 -5.650 -8.204 2.436 1.00 0.00 C ATOM 259 CG ASN A 19 -6.473 -8.219 1.154 1.00 0.00 C ATOM 260 OD1 ASN A 19 -7.130 -9.211 0.841 1.00 0.00 O ATOM 261 ND2 ASN A 19 -6.433 -7.132 0.399 1.00 0.00 N ATOM 0 H ASN A 19 -7.323 -6.378 2.083 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.343 -6.943 4.140 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.649 -8.578 2.220 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.099 -8.890 3.154 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.958 -7.098 -0.475 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.877 -6.328 0.691 1.00 0.00 H new ATOM 268 N CYS A 20 -4.004 -4.952 3.153 1.00 0.00 N ATOM 269 CA CYS A 20 -3.031 -4.036 2.637 1.00 0.00 C ATOM 270 C CYS A 20 -1.628 -4.609 2.602 1.00 0.00 C ATOM 271 O CYS A 20 -1.047 -4.756 1.515 1.00 0.00 O ATOM 272 CB CYS A 20 -3.081 -2.713 3.411 1.00 0.00 C ATOM 273 SG CYS A 20 -2.647 -2.740 5.175 1.00 0.00 S ATOM 0 H CYS A 20 -4.372 -4.701 4.071 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.295 -3.845 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.413 -2.010 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.091 -2.312 3.322 1.00 0.00 H new ATOM 278 N ASN A 21 -1.092 -4.935 3.767 1.00 0.00 N ATOM 279 CA ASN A 21 0.300 -5.335 3.871 1.00 0.00 C ATOM 280 C ASN A 21 0.606 -6.530 2.990 1.00 0.00 C ATOM 281 O ASN A 21 1.561 -6.493 2.223 1.00 0.00 O ATOM 282 CB ASN A 21 0.711 -5.588 5.326 1.00 0.00 C ATOM 283 CG ASN A 21 -0.351 -6.298 6.132 1.00 0.00 C ATOM 284 OD1 ASN A 21 -0.345 -7.522 6.260 1.00 0.00 O ATOM 285 ND2 ASN A 21 -1.282 -5.525 6.667 1.00 0.00 N ATOM 0 H ASN A 21 -1.599 -4.930 4.652 1.00 0.00 H new ATOM 0 HA ASN A 21 0.901 -4.502 3.507 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.625 -6.181 5.340 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.942 -4.635 5.802 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.037 -5.940 7.213 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.245 -4.514 6.533 1.00 0.00 H new ATOM 292 N LYS A 22 -0.226 -7.559 3.033 1.00 0.00 N ATOM 293 CA LYS A 22 0.036 -8.743 2.229 1.00 0.00 C ATOM 294 C LYS A 22 0.060 -8.398 0.743 1.00 0.00 C ATOM 295 O LYS A 22 0.766 -9.031 -0.023 1.00 0.00 O ATOM 296 CB LYS A 22 -0.987 -9.847 2.487 1.00 0.00 C ATOM 297 CG LYS A 22 -2.347 -9.591 1.865 1.00 0.00 C ATOM 298 CD LYS A 22 -3.325 -10.729 2.125 1.00 0.00 C ATOM 299 CE LYS A 22 -3.760 -10.823 3.586 1.00 0.00 C ATOM 300 NZ LYS A 22 -2.764 -11.520 4.445 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.071 -7.600 3.603 1.00 0.00 H new ATOM 0 HA LYS A 22 1.016 -9.115 2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.595 -10.788 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.109 -9.970 3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.758 -8.664 2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.232 -9.452 0.790 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.206 -10.593 1.498 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.864 -11.671 1.828 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.928 -9.819 3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.713 -11.350 3.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.245 -12.244 5.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.045 -11.973 3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.306 -10.831 5.075 1.00 0.00 H new ATOM 314 N HIS A 23 -0.681 -7.376 0.333 1.00 0.00 N ATOM 315 CA HIS A 23 -0.737 -7.040 -1.080 1.00 0.00 C ATOM 316 C HIS A 23 0.614 -6.520 -1.554 1.00 0.00 C ATOM 317 O HIS A 23 1.302 -7.201 -2.312 1.00 0.00 O ATOM 318 CB HIS A 23 -1.825 -6.010 -1.369 1.00 0.00 C ATOM 319 CG HIS A 23 -2.134 -5.873 -2.832 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.647 -4.852 -3.623 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.895 -6.642 -3.646 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.098 -5.001 -4.856 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.855 -6.079 -4.895 1.00 0.00 N ATOM 0 H HIS A 23 -1.239 -6.779 0.944 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.983 -7.950 -1.627 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.734 -6.291 -0.837 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.513 -5.042 -0.978 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.035 -4.100 -3.305 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.434 -7.534 -3.363 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.883 -4.350 -5.690 1.00 0.00 H new ATOM 332 N CYS A 24 1.033 -5.355 -1.055 1.00 0.00 N ATOM 333 CA CYS A 24 2.288 -4.755 -1.518 1.00 0.00 C ATOM 334 C CYS A 24 3.479 -5.657 -1.208 1.00 0.00 C ATOM 335 O CYS A 24 4.505 -5.567 -1.865 1.00 0.00 O ATOM 336 CB CYS A 24 2.553 -3.381 -0.889 1.00 0.00 C ATOM 337 SG CYS A 24 1.715 -1.948 -1.675 1.00 0.00 S ATOM 0 H CYS A 24 0.535 -4.817 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 24 2.175 -4.633 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.252 -3.421 0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.628 -3.199 -0.905 1.00 0.00 H new ATOM 342 N ARG A 25 3.353 -6.512 -0.199 1.00 0.00 N ATOM 343 CA ARG A 25 4.470 -7.352 0.222 1.00 0.00 C ATOM 344 C ARG A 25 4.536 -8.661 -0.545 1.00 0.00 C ATOM 345 O ARG A 25 5.618 -9.201 -0.754 1.00 0.00 O ATOM 346 CB ARG A 25 4.398 -7.636 1.716 1.00 0.00 C ATOM 347 CG ARG A 25 4.338 -6.382 2.548 1.00 0.00 C ATOM 348 CD ARG A 25 5.589 -5.555 2.374 1.00 0.00 C ATOM 349 NE ARG A 25 6.682 -6.012 3.234 1.00 0.00 N ATOM 350 CZ ARG A 25 6.712 -5.883 4.565 1.00 0.00 C ATOM 351 NH1 ARG A 25 5.682 -5.356 5.220 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 7.780 -6.289 5.238 1.00 0.00 N ATOM 0 H ARG A 25 2.496 -6.642 0.339 1.00 0.00 H new ATOM 0 HA ARG A 25 5.379 -6.793 0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.519 -8.246 1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.269 -8.221 2.012 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.466 -5.793 2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.215 -6.644 3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.908 -5.597 1.332 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.366 -4.512 2.597 1.00 0.00 H new ATOM 0 HE ARG A 25 7.480 -6.462 2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.857 -5.045 4.707 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.717 -5.263 6.235 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.572 -6.697 4.741 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.810 -6.194 6.253 1.00 0.00 H new ATOM 366 N ASN A 26 3.396 -9.178 -0.966 1.00 0.00 N ATOM 367 CA ASN A 26 3.387 -10.476 -1.640 1.00 0.00 C ATOM 368 C ASN A 26 3.732 -10.329 -3.111 1.00 0.00 C ATOM 369 O ASN A 26 4.589 -11.041 -3.631 1.00 0.00 O ATOM 370 CB ASN A 26 2.038 -11.192 -1.497 1.00 0.00 C ATOM 371 CG ASN A 26 1.822 -11.825 -0.131 1.00 0.00 C ATOM 372 OD1 ASN A 26 1.145 -12.845 -0.010 1.00 0.00 O ATOM 373 ND2 ASN A 26 2.392 -11.230 0.903 1.00 0.00 N ATOM 0 H ASN A 26 2.482 -8.737 -0.860 1.00 0.00 H new ATOM 0 HA ASN A 26 4.147 -11.085 -1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.236 -10.478 -1.688 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.965 -11.966 -2.261 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.277 -11.616 1.840 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.946 -10.385 0.763 1.00 0.00 H new ATOM 380 N ASN A 27 3.077 -9.393 -3.779 1.00 0.00 N ATOM 381 CA ASN A 27 3.243 -9.254 -5.220 1.00 0.00 C ATOM 382 C ASN A 27 4.441 -8.369 -5.560 1.00 0.00 C ATOM 383 O ASN A 27 5.169 -8.640 -6.514 1.00 0.00 O ATOM 384 CB ASN A 27 1.961 -8.707 -5.865 1.00 0.00 C ATOM 385 CG ASN A 27 1.884 -7.189 -5.899 1.00 0.00 C ATOM 386 OD1 ASN A 27 2.222 -6.567 -6.905 1.00 0.00 O ATOM 387 ND2 ASN A 27 1.470 -6.577 -4.799 1.00 0.00 N ATOM 0 H ASN A 27 2.433 -8.725 -3.355 1.00 0.00 H new ATOM 0 HA ASN A 27 3.437 -10.246 -5.629 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.889 -9.087 -6.884 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.099 -9.092 -5.319 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.424 -5.558 -4.769 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.197 -7.124 -3.983 1.00 0.00 H new ATOM 394 N GLU A 28 4.659 -7.328 -4.766 1.00 0.00 N ATOM 395 CA GLU A 28 5.693 -6.348 -5.073 1.00 0.00 C ATOM 396 C GLU A 28 6.827 -6.415 -4.051 1.00 0.00 C ATOM 397 O GLU A 28 7.950 -5.993 -4.327 1.00 0.00 O ATOM 398 CB GLU A 28 5.068 -4.952 -5.077 1.00 0.00 C ATOM 399 CG GLU A 28 5.866 -3.911 -5.838 1.00 0.00 C ATOM 400 CD GLU A 28 5.900 -4.172 -7.325 1.00 0.00 C ATOM 401 OE1 GLU A 28 4.898 -3.870 -8.005 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.934 -4.662 -7.825 1.00 0.00 O1- ATOM 0 H GLU A 28 4.137 -7.141 -3.910 1.00 0.00 H new ATOM 0 HA GLU A 28 6.114 -6.568 -6.054 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.070 -5.015 -5.510 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.948 -4.618 -4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.436 -2.926 -5.656 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.886 -3.889 -5.454 1.00 0.00 H new ATOM 409 N HIS A 29 6.519 -6.974 -2.883 1.00 0.00 N ATOM 410 CA HIS A 29 7.474 -7.116 -1.788 1.00 0.00 C ATOM 411 C HIS A 29 8.058 -5.758 -1.391 1.00 0.00 C ATOM 412 O HIS A 29 9.265 -5.528 -1.487 1.00 0.00 O ATOM 413 CB HIS A 29 8.593 -8.101 -2.151 1.00 0.00 C ATOM 414 CG HIS A 29 9.366 -8.582 -0.959 1.00 0.00 C ATOM 415 ND1 HIS A 29 10.233 -7.782 -0.253 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.371 -9.782 -0.333 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.736 -8.464 0.756 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.232 -9.681 0.730 1.00 0.00 N ATOM 0 H HIS A 29 5.593 -7.344 -2.669 1.00 0.00 H new ATOM 0 HA HIS A 29 6.936 -7.520 -0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.160 -8.959 -2.666 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.278 -7.621 -2.851 1.00 0.00 H new ATOM 0 HD1 HIS A 29 10.453 -6.811 -0.476 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.803 -10.656 -0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.442 -8.089 1.482 1.00 0.00 H new ATOM 427 N LEU A 30 7.195 -4.854 -0.949 1.00 0.00 N ATOM 428 CA LEU A 30 7.644 -3.536 -0.524 1.00 0.00 C ATOM 429 C LEU A 30 8.139 -3.558 0.917 1.00 0.00 C ATOM 430 O LEU A 30 8.357 -4.622 1.488 1.00 0.00 O ATOM 431 CB LEU A 30 6.537 -2.493 -0.666 1.00 0.00 C ATOM 432 CG LEU A 30 5.910 -2.368 -2.057 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.066 -1.110 -2.142 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.975 -2.373 -3.139 1.00 0.00 C ATOM 0 H LEU A 30 6.189 -5.007 -0.876 1.00 0.00 H new ATOM 0 HA LEU A 30 8.471 -3.259 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.747 -2.730 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.941 -1.521 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 30 5.266 -3.232 -2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.626 -1.033 -3.136 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.272 -1.153 -1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.693 -0.238 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.501 -2.283 -4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.653 -1.534 -2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.536 -3.306 -3.093 1.00 0.00 H new ATOM 446 N LEU A 31 8.346 -2.380 1.489 1.00 0.00 N ATOM 447 CA LEU A 31 8.869 -2.274 2.848 1.00 0.00 C ATOM 448 C LEU A 31 7.754 -2.225 3.883 1.00 0.00 C ATOM 449 O LEU A 31 7.771 -2.975 4.857 1.00 0.00 O ATOM 450 CB LEU A 31 9.755 -1.041 2.959 1.00 0.00 C ATOM 451 CG LEU A 31 10.722 -0.871 1.793 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.721 0.230 2.082 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.434 -2.176 1.480 1.00 0.00 C ATOM 0 H LEU A 31 8.161 -1.485 1.036 1.00 0.00 H new ATOM 0 HA LEU A 31 9.459 -3.167 3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.123 -0.156 3.026 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.325 -1.097 3.886 1.00 0.00 H new ATOM 0 HG LEU A 31 10.143 -0.586 0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.402 0.335 1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.191 1.170 2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.290 -0.021 2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.118 -2.026 0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.996 -2.503 2.355 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.700 -2.937 1.216 1.00 0.00 H new ATOM 465 N SER A 32 6.780 -1.341 3.681 1.00 0.00 N ATOM 466 CA SER A 32 5.639 -1.286 4.602 1.00 0.00 C ATOM 467 C SER A 32 4.444 -2.018 4.027 1.00 0.00 C ATOM 468 O SER A 32 3.648 -2.627 4.740 1.00 0.00 O ATOM 469 CB SER A 32 5.243 0.161 4.834 1.00 0.00 C ATOM 470 OG SER A 32 6.113 0.799 5.750 1.00 0.00 O ATOM 0 H SER A 32 6.752 -0.670 2.913 1.00 0.00 H new ATOM 0 HA SER A 32 5.937 -1.759 5.537 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.255 0.698 3.886 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.221 0.203 5.212 1.00 0.00 H new ATOM 0 HG SER A 32 5.674 1.593 6.120 1.00 0.00 H new ATOM 476 N GLY A 33 4.378 -1.969 2.720 1.00 0.00 N ATOM 477 CA GLY A 33 3.481 -2.797 1.948 1.00 0.00 C ATOM 478 C GLY A 33 2.001 -2.633 2.262 1.00 0.00 C ATOM 479 O GLY A 33 1.214 -3.498 1.922 1.00 0.00 O ATOM 0 H GLY A 33 4.953 -1.345 2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.636 -2.582 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.754 -3.841 2.104 1.00 0.00 H new ATOM 483 N ARG A 34 1.620 -1.520 2.853 1.00 0.00 N ATOM 484 CA ARG A 34 0.240 -1.290 3.278 1.00 0.00 C ATOM 485 C ARG A 34 -0.682 -0.875 2.094 1.00 0.00 C ATOM 486 O ARG A 34 -0.881 0.301 1.864 1.00 0.00 O ATOM 487 CB ARG A 34 0.311 -0.184 4.331 1.00 0.00 C ATOM 488 CG ARG A 34 0.139 -0.615 5.772 1.00 0.00 C ATOM 489 CD ARG A 34 0.255 0.587 6.706 1.00 0.00 C ATOM 490 NE ARG A 34 -0.053 0.234 8.087 1.00 0.00 N ATOM 491 CZ ARG A 34 0.475 0.838 9.152 1.00 0.00 C ATOM 492 NH1 ARG A 34 1.378 1.803 9.002 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 0.111 0.462 10.370 1.00 0.00 N ATOM 0 H ARG A 34 2.252 -0.745 3.056 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.198 -2.205 3.676 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.275 0.316 4.237 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.456 0.556 4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.833 -1.092 5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.895 -1.357 6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.265 0.993 6.652 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.423 1.373 6.372 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.716 -0.524 8.249 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.671 2.086 8.067 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.777 2.260 9.822 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.571 -0.287 10.490 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.513 0.922 11.187 1.00 0.00 H new ATOM 507 N CYS A 35 -1.192 -1.834 1.308 1.00 0.00 N ATOM 508 CA CYS A 35 -2.056 -1.516 0.136 1.00 0.00 C ATOM 509 C CYS A 35 -3.595 -1.674 0.336 1.00 0.00 C ATOM 510 O CYS A 35 -4.078 -2.790 0.476 1.00 0.00 O ATOM 511 CB CYS A 35 -1.614 -2.370 -1.054 1.00 0.00 C ATOM 512 SG CYS A 35 -1.572 -1.496 -2.652 1.00 0.00 S ATOM 0 H CYS A 35 -1.030 -2.831 1.451 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.912 -0.449 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.620 -2.768 -0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.287 -3.223 -1.140 1.00 0.00 H new ATOM 517 N ARG A 36 -4.381 -0.577 0.305 1.00 0.00 N ATOM 518 CA ARG A 36 -5.849 -0.693 0.117 1.00 0.00 C ATOM 519 C ARG A 36 -6.431 0.475 -0.697 1.00 0.00 C ATOM 520 O ARG A 36 -5.715 1.361 -1.139 1.00 0.00 O ATOM 521 CB ARG A 36 -6.637 -0.814 1.431 1.00 0.00 C ATOM 522 CG ARG A 36 -5.814 -0.726 2.699 1.00 0.00 C ATOM 523 CD ARG A 36 -6.285 -1.741 3.742 1.00 0.00 C ATOM 524 NE ARG A 36 -5.680 -1.525 5.055 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.310 -1.701 6.222 1.00 0.00 C ATOM 526 NH1 ARG A 36 -7.579 -2.082 6.256 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -5.662 -1.495 7.360 1.00 0.00 N ATOM 0 H ARG A 36 -4.038 0.378 0.405 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.969 -1.624 -0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.392 -0.028 1.454 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.168 -1.766 1.429 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.764 -0.902 2.466 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.884 0.281 3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.370 -1.685 3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.046 -2.747 3.398 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.708 -1.218 5.084 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.086 -2.244 5.386 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.048 -2.213 7.152 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.685 -1.203 7.345 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.141 -1.629 8.251 1.00 0.00 H new ATOM 541 N ASP A 37 -7.746 0.415 -0.924 1.00 0.00 N ATOM 542 CA ASP A 37 -8.494 1.442 -1.662 1.00 0.00 C ATOM 543 C ASP A 37 -9.651 1.963 -0.815 1.00 0.00 C ATOM 544 O ASP A 37 -9.641 3.110 -0.374 1.00 0.00 O ATOM 545 CB ASP A 37 -9.037 0.871 -2.980 1.00 0.00 C ATOM 546 CG ASP A 37 -10.201 1.667 -3.547 1.00 0.00 C ATOM 547 OD1 ASP A 37 -11.333 1.143 -3.544 1.00 0.00 O ATOM 548 OD2 ASP A 37 -9.994 2.807 -4.001 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.329 -0.355 -0.598 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.814 2.264 -1.886 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.232 0.844 -3.715 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.355 -0.159 -2.818 1.00 0.00 H new ATOM 553 N ASP A 38 -10.653 1.110 -0.610 1.00 0.00 N ATOM 554 CA ASP A 38 -11.762 1.409 0.296 1.00 0.00 C ATOM 555 C ASP A 38 -11.220 1.636 1.698 1.00 0.00 C ATOM 556 O ASP A 38 -11.747 2.428 2.478 1.00 0.00 O ATOM 557 CB ASP A 38 -12.763 0.247 0.292 1.00 0.00 C ATOM 558 CG ASP A 38 -13.849 0.383 1.344 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.716 -0.230 2.424 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.851 1.083 1.090 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.720 0.199 -1.063 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.275 2.311 -0.037 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.227 0.180 -0.692 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.225 -0.687 0.455 1.00 0.00 H new ATOM 565 N PHE A 39 -10.144 0.931 1.987 1.00 0.00 N ATOM 566 CA PHE A 39 -9.427 1.064 3.231 1.00 0.00 C ATOM 567 C PHE A 39 -8.145 1.854 2.988 1.00 0.00 C ATOM 568 O PHE A 39 -7.741 2.018 1.838 1.00 0.00 O ATOM 569 CB PHE A 39 -9.113 -0.328 3.741 1.00 0.00 C ATOM 570 CG PHE A 39 -10.330 -1.115 4.125 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.088 -0.751 5.225 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.721 -2.220 3.380 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.212 -1.471 5.578 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.843 -2.944 3.731 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.590 -2.568 4.831 1.00 0.00 C ATOM 0 H PHE A 39 -9.741 0.241 1.353 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.022 1.597 3.972 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.566 -0.873 2.972 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.454 -0.249 4.605 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -10.797 0.106 5.814 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -10.142 -2.516 2.518 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.795 -1.176 6.438 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -12.137 -3.803 3.146 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.469 -3.132 5.106 1.00 0.00 H new ATOM 585 N ARG A 40 -7.505 2.351 4.039 1.00 0.00 N ATOM 586 CA ARG A 40 -6.291 3.136 3.847 1.00 0.00 C ATOM 587 C ARG A 40 -5.093 2.520 4.586 1.00 0.00 C ATOM 588 O ARG A 40 -5.106 2.339 5.802 1.00 0.00 O ATOM 589 CB ARG A 40 -6.549 4.580 4.309 1.00 0.00 C ATOM 590 CG ARG A 40 -7.101 4.686 5.726 1.00 0.00 C ATOM 591 CD ARG A 40 -7.542 6.105 6.060 1.00 0.00 C ATOM 592 NE ARG A 40 -6.419 7.045 6.124 1.00 0.00 N ATOM 593 CZ ARG A 40 -6.511 8.343 5.824 1.00 0.00 C ATOM 594 NH1 ARG A 40 -7.667 8.857 5.432 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -5.446 9.126 5.928 1.00 0.00 N ATOM 0 H ARG A 40 -7.796 2.230 5.009 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.035 3.136 2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.617 5.142 4.250 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.250 5.052 3.620 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.947 4.007 5.838 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.339 4.366 6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.254 6.446 5.309 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.064 6.103 7.017 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.510 6.685 6.416 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.491 8.261 5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.733 9.849 5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.555 8.737 6.237 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.517 10.117 5.699 1.00 0.00 H new ATOM 609 N CYS A 41 -4.070 2.169 3.809 1.00 0.00 N ATOM 610 CA CYS A 41 -2.795 1.674 4.331 1.00 0.00 C ATOM 611 C CYS A 41 -1.590 2.366 3.613 1.00 0.00 C ATOM 612 O CYS A 41 -1.686 2.668 2.432 1.00 0.00 O ATOM 613 CB CYS A 41 -2.795 0.150 4.175 1.00 0.00 C ATOM 614 SG CYS A 41 -2.984 -0.803 5.729 1.00 0.00 S ATOM 0 H CYS A 41 -4.102 2.220 2.791 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.679 1.920 5.386 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.603 -0.128 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.862 -0.149 3.697 1.00 0.00 H new ATOM 619 N TRP A 42 -0.468 2.616 4.308 1.00 0.00 N ATOM 620 CA TRP A 42 0.743 3.236 3.692 1.00 0.00 C ATOM 621 C TRP A 42 1.742 2.205 3.084 1.00 0.00 C ATOM 622 O TRP A 42 2.432 1.501 3.829 1.00 0.00 O ATOM 623 CB TRP A 42 1.527 4.017 4.756 1.00 0.00 C ATOM 624 CG TRP A 42 0.778 5.098 5.477 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.030 4.966 6.613 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.744 6.487 5.135 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.475 6.188 6.988 1.00 0.00 N ATOM 628 CE2 TRP A 42 -0.055 7.137 6.094 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.303 7.245 4.105 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.303 8.508 6.051 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.055 8.598 4.063 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.258 9.219 5.028 1.00 0.00 C ATOM 0 H TRP A 42 -0.363 2.402 5.300 1.00 0.00 H new ATOM 0 HA TRP A 42 0.362 3.871 2.892 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.899 3.308 5.495 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.398 4.465 4.278 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.139 4.038 7.139 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.067 6.360 7.801 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.921 6.777 3.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.916 8.990 6.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.485 9.191 3.269 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.082 10.283 4.964 1.00 0.00 H new ATOM 643 N CYS A 43 1.874 2.117 1.755 1.00 0.00 N ATOM 644 CA CYS A 43 2.951 1.283 1.182 1.00 0.00 C ATOM 645 C CYS A 43 4.243 2.094 1.071 1.00 0.00 C ATOM 646 O CYS A 43 4.238 3.239 0.619 1.00 0.00 O ATOM 647 CB CYS A 43 2.604 0.670 -0.195 1.00 0.00 C ATOM 648 SG CYS A 43 1.316 -0.633 -0.157 1.00 0.00 S ATOM 0 H CYS A 43 1.278 2.590 1.075 1.00 0.00 H new ATOM 0 HA CYS A 43 3.081 0.448 1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.273 1.469 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.512 0.251 -0.629 1.00 0.00 H new ATOM 653 N THR A 44 5.343 1.488 1.501 1.00 0.00 N ATOM 654 CA THR A 44 6.656 2.129 1.473 1.00 0.00 C ATOM 655 C THR A 44 7.621 1.317 0.620 1.00 0.00 C ATOM 656 O THR A 44 7.701 0.095 0.780 1.00 0.00 O ATOM 657 CB THR A 44 7.259 2.247 2.888 1.00 0.00 C ATOM 658 OG1 THR A 44 6.290 2.754 3.805 1.00 0.00 O ATOM 659 CG2 THR A 44 8.484 3.145 2.888 1.00 0.00 C ATOM 0 H THR A 44 5.352 0.540 1.879 1.00 0.00 H new ATOM 0 HA THR A 44 6.516 3.126 1.054 1.00 0.00 H new ATOM 0 HB THR A 44 7.561 1.248 3.203 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.693 2.836 4.695 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.888 3.210 3.898 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.240 2.730 2.221 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.205 4.141 2.544 1.00 0.00 H new ATOM 667 N ASN A 45 8.331 1.998 -0.276 1.00 0.00 N ATOM 668 CA ASN A 45 9.359 1.384 -1.116 1.00 0.00 C ATOM 669 C ASN A 45 10.272 2.477 -1.661 1.00 0.00 C ATOM 670 O ASN A 45 10.091 3.648 -1.350 1.00 0.00 O ATOM 671 CB ASN A 45 8.714 0.594 -2.262 1.00 0.00 C ATOM 672 CG ASN A 45 9.700 -0.299 -3.007 1.00 0.00 C ATOM 673 OD1 ASN A 45 10.291 0.098 -4.011 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.900 -1.508 -2.506 1.00 0.00 N ATOM 0 H ASN A 45 8.209 2.997 -0.442 1.00 0.00 H new ATOM 0 HA ASN A 45 9.948 0.686 -0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.908 -0.021 -1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.262 1.292 -2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.561 -2.143 -2.954 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.393 -1.805 -1.672 1.00 0.00 H new ATOM 681 N ARG A 46 11.256 2.104 -2.454 1.00 0.00 N ATOM 682 CA ARG A 46 12.201 3.064 -2.982 1.00 0.00 C ATOM 683 C ARG A 46 11.754 3.490 -4.374 1.00 0.00 C ATOM 684 O ARG A 46 11.686 2.667 -5.288 1.00 0.00 O ATOM 685 CB ARG A 46 13.613 2.464 -3.041 1.00 0.00 C ATOM 686 CG ARG A 46 14.049 1.744 -1.767 1.00 0.00 C ATOM 687 CD ARG A 46 13.585 0.294 -1.746 1.00 0.00 C ATOM 688 NE ARG A 46 14.113 -0.440 -0.595 1.00 0.00 N ATOM 689 CZ ARG A 46 14.291 -1.763 -0.570 1.00 0.00 C ATOM 690 NH1 ARG A 46 14.010 -2.498 -1.640 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.757 -2.348 0.526 1.00 0.00 N ATOM 0 H ARG A 46 11.421 1.141 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 46 12.231 3.932 -2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.662 1.763 -3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 46 14.324 3.262 -3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 46 15.135 1.779 -1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.647 2.266 -0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.496 0.263 -1.725 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.900 -0.200 -2.665 1.00 0.00 H new ATOM 0 HE ARG A 46 14.360 0.092 0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.656 -2.052 -2.486 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.148 -3.508 -1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.979 -1.787 1.348 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.893 -3.359 0.546 1.00 0.00 H new ATOM 705 N CYS A 47 11.447 4.766 -4.533 1.00 0.00 N ATOM 706 CA CYS A 47 10.911 5.263 -5.789 1.00 0.00 C ATOM 707 C CYS A 47 12.023 5.835 -6.665 1.00 0.00 C ATOM 708 O CYS A 47 12.277 5.264 -7.746 1.00 0.00 O ATOM 709 CB CYS A 47 9.807 6.303 -5.536 1.00 0.00 C ATOM 710 SG CYS A 47 10.334 7.791 -4.613 1.00 0.00 S ATOM 711 OXT CYS A 47 12.659 6.835 -6.266 1.00 0.00 O ATOM 0 H CYS A 47 11.559 5.476 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 47 10.464 4.427 -6.326 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.399 6.617 -6.497 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.997 5.823 -4.987 1.00 0.00 H new