USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 LYS NZ :NH3+ -112:sc= 0 (180deg=0) USER MOD Set 1.2: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -111:sc= 0.0387 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.111 K(o=-0.11,f=-2.5) USER MOD Single : A 14 HIS : no HD1:sc= -0.0262 X(o=-0.026,f=-0.17) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0609 USER MOD Single : A 36 LYS NZ :NH3+ 157:sc= -0.224 (180deg=-0.979) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.407 -3.386 13.648 1.00 1.00 N ATOM 2 CA GLU A 1 -10.201 -2.619 14.057 1.00 1.00 C ATOM 3 C GLU A 1 -9.853 -1.545 13.030 1.00 1.00 C ATOM 4 O GLU A 1 -10.169 -1.678 11.848 1.00 1.00 O ATOM 5 CB GLU A 1 -9.034 -3.599 14.211 1.00 1.00 C ATOM 6 CG GLU A 1 -7.825 -3.005 14.909 1.00 1.00 C ATOM 7 CD GLU A 1 -8.182 -2.281 16.194 1.00 1.00 C ATOM 8 OE1 GLU A 1 -8.219 -2.939 17.255 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.420 -1.057 16.138 1.00 1.00 O ATOM 0 H1 GLU A 1 -12.195 -3.162 14.289 1.00 1.00 H new ATOM 0 H2 GLU A 1 -11.669 -3.129 12.675 1.00 1.00 H new ATOM 0 H3 GLU A 1 -11.203 -4.405 13.694 1.00 1.00 H new ATOM 0 HA GLU A 1 -10.400 -2.115 15.003 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -9.374 -4.470 14.771 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -8.735 -3.952 13.224 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -7.113 -3.800 15.131 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.326 -2.310 14.233 1.00 1.00 H new ATOM 18 N ASP A 2 -9.206 -0.481 13.492 1.00 1.00 N ATOM 19 CA ASP A 2 -8.816 0.609 12.614 1.00 1.00 C ATOM 20 C ASP A 2 -7.897 0.119 11.501 1.00 1.00 C ATOM 21 O ASP A 2 -6.721 -0.166 11.734 1.00 1.00 O ATOM 22 CB ASP A 2 -8.117 1.710 13.414 1.00 1.00 C ATOM 23 CG ASP A 2 -9.017 2.312 14.473 1.00 1.00 C ATOM 24 OD1 ASP A 2 -9.928 3.088 14.106 1.00 1.00 O ATOM 25 OD2 ASP A 2 -8.818 2.010 15.668 1.00 1.00 O ATOM 0 H ASP A 2 -8.942 -0.353 14.469 1.00 1.00 H new ATOM 0 HA ASP A 2 -9.721 1.012 12.160 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -7.225 1.301 13.888 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -7.785 2.495 12.734 1.00 1.00 H new ATOM 30 N CYS A 3 -8.441 0.018 10.294 1.00 1.00 N ATOM 31 CA CYS A 3 -7.671 -0.444 9.145 1.00 1.00 C ATOM 32 C CYS A 3 -6.557 0.532 8.802 1.00 1.00 C ATOM 33 O CYS A 3 -6.659 1.726 9.081 1.00 1.00 O ATOM 34 CB CYS A 3 -8.590 -0.639 7.937 1.00 1.00 C ATOM 35 SG CYS A 3 -8.831 -2.383 7.470 1.00 1.00 S ATOM 0 H CYS A 3 -9.412 0.250 10.085 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.216 -1.400 9.406 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.561 -0.194 8.155 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.175 -0.099 7.086 1.00 1.00 H new ATOM 40 N ILE A 4 -5.493 0.023 8.196 1.00 1.00 N ATOM 41 CA ILE A 4 -4.356 0.846 7.816 1.00 1.00 C ATOM 42 C ILE A 4 -4.710 1.780 6.659 1.00 1.00 C ATOM 43 O ILE A 4 -5.457 1.403 5.756 1.00 1.00 O ATOM 44 CB ILE A 4 -3.144 -0.008 7.414 1.00 1.00 C ATOM 45 CG1 ILE A 4 -3.450 -0.796 6.141 1.00 1.00 C ATOM 46 CG2 ILE A 4 -2.764 -0.950 8.548 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.912 -0.145 4.885 1.00 1.00 C ATOM 0 H ILE A 4 -5.395 -0.964 7.956 1.00 1.00 H new ATOM 0 HA ILE A 4 -4.096 1.438 8.694 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.300 0.652 7.216 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -3.027 -1.797 6.232 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.530 -0.913 6.046 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.904 -1.550 8.250 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.512 -0.369 9.435 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -3.604 -1.607 8.772 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.166 -0.758 4.020 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.354 0.845 4.770 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.828 -0.052 4.959 1.00 1.00 H new ATOM 59 N PRO A 5 -4.171 3.014 6.665 1.00 1.00 N ATOM 60 CA PRO A 5 -4.430 3.991 5.608 1.00 1.00 C ATOM 61 C PRO A 5 -3.691 3.638 4.322 1.00 1.00 C ATOM 62 O PRO A 5 -2.544 3.193 4.356 1.00 1.00 O ATOM 63 CB PRO A 5 -3.902 5.315 6.181 1.00 1.00 C ATOM 64 CG PRO A 5 -3.490 5.031 7.589 1.00 1.00 C ATOM 65 CD PRO A 5 -3.268 3.552 7.687 1.00 1.00 C ATOM 0 HA PRO A 5 -5.487 4.031 5.343 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -3.059 5.682 5.596 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -4.672 6.086 6.150 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -2.581 5.576 7.843 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -4.261 5.353 8.289 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.230 3.286 7.489 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.510 3.173 8.680 1.00 1.00 H new ATOM 73 N LYS A 6 -4.353 3.836 3.184 1.00 1.00 N ATOM 74 CA LYS A 6 -3.748 3.531 1.890 1.00 1.00 C ATOM 75 C LYS A 6 -2.422 4.265 1.717 1.00 1.00 C ATOM 76 O LYS A 6 -1.915 4.884 2.650 1.00 1.00 O ATOM 77 CB LYS A 6 -4.698 3.888 0.742 1.00 1.00 C ATOM 78 CG LYS A 6 -5.534 5.127 0.998 1.00 1.00 C ATOM 79 CD LYS A 6 -6.035 5.744 -0.297 1.00 1.00 C ATOM 80 CE LYS A 6 -7.110 6.785 -0.042 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.478 6.199 -0.114 1.00 1.00 N ATOM 0 H LYS A 6 -5.303 4.204 3.132 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.556 2.458 1.863 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.114 4.037 -0.166 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.363 3.044 0.559 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -6.383 4.869 1.631 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -4.941 5.860 1.545 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -5.201 6.204 -0.828 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -6.432 4.961 -0.944 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -6.957 7.231 0.941 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -7.020 7.587 -0.774 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -8.974 6.576 -0.947 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -8.409 5.164 -0.192 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -9.008 6.447 0.746 1.00 1.00 H new ATOM 95 N TRP A 7 -1.868 4.180 0.512 1.00 1.00 N ATOM 96 CA TRP A 7 -0.590 4.819 0.188 1.00 1.00 C ATOM 97 C TRP A 7 0.412 4.665 1.327 1.00 1.00 C ATOM 98 O TRP A 7 1.245 5.542 1.552 1.00 1.00 O ATOM 99 CB TRP A 7 -0.788 6.302 -0.133 1.00 1.00 C ATOM 100 CG TRP A 7 -1.574 7.041 0.901 1.00 1.00 C ATOM 101 CD1 TRP A 7 -2.931 7.116 0.987 1.00 1.00 C ATOM 102 CD2 TRP A 7 -1.054 7.812 1.988 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.291 7.885 2.068 1.00 1.00 N ATOM 104 CE2 TRP A 7 -2.157 8.324 2.698 1.00 1.00 C ATOM 105 CE3 TRP A 7 0.231 8.118 2.435 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -2.009 9.125 3.827 1.00 1.00 C ATOM 107 CZ3 TRP A 7 0.374 8.913 3.555 1.00 1.00 C ATOM 108 CH2 TRP A 7 -0.735 9.409 4.241 1.00 1.00 C ATOM 0 H TRP A 7 -2.287 3.670 -0.266 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.190 4.317 -0.693 1.00 1.00 H new ATOM 0 HB2 TRP A 7 0.188 6.775 -0.241 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -1.294 6.392 -1.094 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -3.622 6.641 0.306 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.247 8.095 2.354 1.00 1.00 H new ATOM 0 HE3 TRP A 7 1.099 7.740 1.915 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -2.868 9.509 4.357 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 1.366 9.156 3.907 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -0.586 10.028 5.114 1.00 1.00 H new ATOM 119 N LYS A 8 0.321 3.549 2.042 1.00 1.00 N ATOM 120 CA LYS A 8 1.221 3.283 3.158 1.00 1.00 C ATOM 121 C LYS A 8 2.302 2.280 2.764 1.00 1.00 C ATOM 122 O LYS A 8 2.050 1.349 2.000 1.00 1.00 O ATOM 123 CB LYS A 8 0.435 2.758 4.363 1.00 1.00 C ATOM 124 CG LYS A 8 -0.017 3.851 5.315 1.00 1.00 C ATOM 125 CD LYS A 8 1.154 4.674 5.821 1.00 1.00 C ATOM 126 CE LYS A 8 1.022 4.981 7.305 1.00 1.00 C ATOM 127 NZ LYS A 8 2.325 5.371 7.911 1.00 1.00 N ATOM 0 H LYS A 8 -0.366 2.815 1.869 1.00 1.00 H new ATOM 0 HA LYS A 8 1.705 4.221 3.430 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.439 2.213 4.007 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.054 2.046 4.908 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.729 4.503 4.809 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.540 3.404 6.160 1.00 1.00 H new ATOM 0 HD2 LYS A 8 2.084 4.134 5.642 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.214 5.606 5.260 1.00 1.00 H new ATOM 0 HE2 LYS A 8 0.301 5.786 7.446 1.00 1.00 H new ATOM 0 HE3 LYS A 8 0.628 4.106 7.823 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 2.191 5.572 8.923 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 3.006 4.593 7.800 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 2.689 6.221 7.435 1.00 1.00 H new ATOM 141 N GLY A 9 3.506 2.479 3.292 1.00 1.00 N ATOM 142 CA GLY A 9 4.607 1.588 2.984 1.00 1.00 C ATOM 143 C GLY A 9 4.386 0.185 3.514 1.00 1.00 C ATOM 144 O GLY A 9 3.684 -0.011 4.507 1.00 1.00 O ATOM 0 H GLY A 9 3.738 3.242 3.928 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.745 1.547 1.904 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.526 1.992 3.408 1.00 1.00 H new ATOM 148 N CYS A 10 4.989 -0.787 2.848 1.00 1.00 N ATOM 149 CA CYS A 10 4.859 -2.181 3.250 1.00 1.00 C ATOM 150 C CYS A 10 5.892 -2.554 4.312 1.00 1.00 C ATOM 151 O CYS A 10 5.877 -3.666 4.838 1.00 1.00 O ATOM 152 CB CYS A 10 5.007 -3.099 2.038 1.00 1.00 C ATOM 153 SG CYS A 10 3.461 -3.368 1.113 1.00 1.00 S ATOM 0 H CYS A 10 5.574 -0.637 2.026 1.00 1.00 H new ATOM 0 HA CYS A 10 3.866 -2.310 3.681 1.00 1.00 H new ATOM 0 HB2 CYS A 10 5.752 -2.675 1.364 1.00 1.00 H new ATOM 0 HB3 CYS A 10 5.391 -4.063 2.371 1.00 1.00 H new ATOM 158 N VAL A 11 6.787 -1.620 4.628 1.00 1.00 N ATOM 159 CA VAL A 11 7.818 -1.859 5.627 1.00 1.00 C ATOM 160 C VAL A 11 7.209 -1.975 7.024 1.00 1.00 C ATOM 161 O VAL A 11 7.349 -1.076 7.852 1.00 1.00 O ATOM 162 CB VAL A 11 8.873 -0.740 5.628 1.00 1.00 C ATOM 163 CG1 VAL A 11 10.041 -1.105 6.534 1.00 1.00 C ATOM 164 CG2 VAL A 11 9.351 -0.462 4.214 1.00 1.00 C ATOM 0 H VAL A 11 6.816 -0.692 4.205 1.00 1.00 H new ATOM 0 HA VAL A 11 8.303 -2.799 5.364 1.00 1.00 H new ATOM 0 HB VAL A 11 8.414 0.168 6.018 1.00 1.00 H new ATOM 0 HG11 VAL A 11 10.777 -0.301 6.521 1.00 1.00 H new ATOM 0 HG12 VAL A 11 9.680 -1.250 7.552 1.00 1.00 H new ATOM 0 HG13 VAL A 11 10.504 -2.026 6.178 1.00 1.00 H new ATOM 0 HG21 VAL A 11 10.097 0.332 4.232 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.793 -1.366 3.795 1.00 1.00 H new ATOM 0 HG23 VAL A 11 8.506 -0.152 3.599 1.00 1.00 H new ATOM 174 N ASN A 12 6.531 -3.089 7.272 1.00 1.00 N ATOM 175 CA ASN A 12 5.896 -3.327 8.563 1.00 1.00 C ATOM 176 C ASN A 12 5.267 -4.715 8.610 1.00 1.00 C ATOM 177 O ASN A 12 4.053 -4.864 8.464 1.00 1.00 O ATOM 178 CB ASN A 12 4.831 -2.263 8.837 1.00 1.00 C ATOM 179 CG ASN A 12 4.527 -2.115 10.315 1.00 1.00 C ATOM 180 OD1 ASN A 12 4.882 -2.973 11.123 1.00 1.00 O ATOM 181 ND2 ASN A 12 3.866 -1.022 10.675 1.00 1.00 N ATOM 0 H ASN A 12 6.407 -3.842 6.596 1.00 1.00 H new ATOM 0 HA ASN A 12 6.664 -3.268 9.334 1.00 1.00 H new ATOM 0 HB2 ASN A 12 5.168 -1.305 8.441 1.00 1.00 H new ATOM 0 HB3 ASN A 12 3.916 -2.524 8.305 1.00 1.00 H new ATOM 0 HD21 ASN A 12 3.633 -0.867 11.656 1.00 1.00 H new ATOM 0 HD22 ASN A 12 3.591 -0.337 9.971 1.00 1.00 H new ATOM 188 N ARG A 13 6.104 -5.730 8.812 1.00 1.00 N ATOM 189 CA ARG A 13 5.643 -7.116 8.877 1.00 1.00 C ATOM 190 C ARG A 13 5.289 -7.658 7.492 1.00 1.00 C ATOM 191 O ARG A 13 4.813 -8.787 7.365 1.00 1.00 O ATOM 192 CB ARG A 13 4.433 -7.236 9.811 1.00 1.00 C ATOM 193 CG ARG A 13 4.593 -6.466 11.113 1.00 1.00 C ATOM 194 CD ARG A 13 5.928 -6.755 11.784 1.00 1.00 C ATOM 195 NE ARG A 13 5.788 -7.503 12.984 1.00 1.00 N ATOM 196 CZ ARG A 13 5.837 -8.817 13.025 1.00 1.00 C ATOM 197 NH1 ARG A 13 5.812 -9.551 11.919 1.00 1.00 N ATOM 198 NH2 ARG A 13 5.910 -9.377 14.189 1.00 1.00 N ATOM 0 H ARG A 13 7.110 -5.618 8.934 1.00 1.00 H new ATOM 0 HA ARG A 13 6.463 -7.715 9.274 1.00 1.00 H new ATOM 0 HB2 ARG A 13 3.546 -6.875 9.291 1.00 1.00 H new ATOM 0 HB3 ARG A 13 4.263 -8.288 10.039 1.00 1.00 H new ATOM 0 HG2 ARG A 13 4.510 -5.397 10.915 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.781 -6.728 11.792 1.00 1.00 H new ATOM 0 HD2 ARG A 13 6.567 -7.303 11.092 1.00 1.00 H new ATOM 0 HD3 ARG A 13 6.431 -5.813 12.004 1.00 1.00 H new ATOM 0 HE ARG A 13 5.642 -6.996 13.857 1.00 1.00 H new ATOM 0 HH11 ARG A 13 5.753 -9.098 11.007 1.00 1.00 H new ATOM 0 HH12 ARG A 13 5.851 -10.568 11.981 1.00 1.00 H new ATOM 0 HH21 ARG A 13 5.928 -8.802 15.031 1.00 1.00 H new ATOM 0 HH22 ARG A 13 5.950 -10.393 14.264 1.00 1.00 H new ATOM 212 N HIS A 14 5.528 -6.856 6.454 1.00 1.00 N ATOM 213 CA HIS A 14 5.239 -7.265 5.081 1.00 1.00 C ATOM 214 C HIS A 14 3.845 -7.878 4.968 1.00 1.00 C ATOM 215 O HIS A 14 3.689 -9.098 5.006 1.00 1.00 O ATOM 216 CB HIS A 14 6.293 -8.261 4.591 1.00 1.00 C ATOM 217 CG HIS A 14 7.188 -7.703 3.528 1.00 1.00 C ATOM 218 ND1 HIS A 14 7.768 -6.456 3.611 1.00 1.00 N ATOM 219 CD2 HIS A 14 7.604 -8.230 2.352 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.499 -6.239 2.534 1.00 1.00 C ATOM 221 NE2 HIS A 14 8.419 -7.300 1.753 1.00 1.00 N ATOM 0 H HIS A 14 5.921 -5.919 6.539 1.00 1.00 H new ATOM 0 HA HIS A 14 5.270 -6.375 4.453 1.00 1.00 H new ATOM 0 HB2 HIS A 14 6.901 -8.581 5.437 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.792 -9.149 4.205 1.00 1.00 H new ATOM 0 HD2 HIS A 14 7.343 -9.201 1.958 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.067 -5.344 2.327 1.00 1.00 H new ATOM 0 HE2 HIS A 14 8.885 -7.411 0.853 1.00 1.00 H new ATOM 230 N GLY A 15 2.838 -7.022 4.824 1.00 1.00 N ATOM 231 CA GLY A 15 1.473 -7.499 4.705 1.00 1.00 C ATOM 232 C GLY A 15 0.560 -6.928 5.771 1.00 1.00 C ATOM 233 O GLY A 15 -0.313 -7.622 6.291 1.00 1.00 O ATOM 0 H GLY A 15 2.943 -6.008 4.788 1.00 1.00 H new ATOM 0 HA2 GLY A 15 1.085 -7.236 3.721 1.00 1.00 H new ATOM 0 HA3 GLY A 15 1.465 -8.587 4.770 1.00 1.00 H new ATOM 237 N ASP A 16 0.765 -5.658 6.101 1.00 1.00 N ATOM 238 CA ASP A 16 -0.045 -4.990 7.113 1.00 1.00 C ATOM 239 C ASP A 16 -1.143 -4.146 6.475 1.00 1.00 C ATOM 240 O ASP A 16 -1.809 -3.369 7.157 1.00 1.00 O ATOM 241 CB ASP A 16 0.839 -4.113 8.003 1.00 1.00 C ATOM 242 CG ASP A 16 0.850 -4.581 9.446 1.00 1.00 C ATOM 243 OD1 ASP A 16 0.735 -5.803 9.674 1.00 1.00 O ATOM 244 OD2 ASP A 16 0.978 -3.725 10.345 1.00 1.00 O ATOM 0 H ASP A 16 1.486 -5.070 5.682 1.00 1.00 H new ATOM 0 HA ASP A 16 -0.520 -5.758 7.723 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.858 -4.116 7.615 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.485 -3.083 7.960 1.00 1.00 H new ATOM 249 N CYS A 17 -1.333 -4.303 5.164 1.00 1.00 N ATOM 250 CA CYS A 17 -2.357 -3.553 4.447 1.00 1.00 C ATOM 251 C CYS A 17 -3.752 -3.963 4.920 1.00 1.00 C ATOM 252 O CYS A 17 -3.953 -5.091 5.374 1.00 1.00 O ATOM 253 CB CYS A 17 -2.215 -3.776 2.940 1.00 1.00 C ATOM 254 SG CYS A 17 -0.501 -3.672 2.331 1.00 1.00 S ATOM 0 H CYS A 17 -0.791 -4.942 4.581 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.223 -2.492 4.657 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.620 -4.757 2.689 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.821 -3.037 2.416 1.00 1.00 H new ATOM 259 N CYS A 18 -4.713 -3.046 4.820 1.00 1.00 N ATOM 260 CA CYS A 18 -6.080 -3.327 5.255 1.00 1.00 C ATOM 261 C CYS A 18 -6.668 -4.520 4.489 1.00 1.00 C ATOM 262 O CYS A 18 -6.370 -5.671 4.808 1.00 1.00 O ATOM 263 CB CYS A 18 -6.955 -2.082 5.100 1.00 1.00 C ATOM 264 SG CYS A 18 -8.726 -2.352 5.444 1.00 1.00 S ATOM 0 H CYS A 18 -4.572 -2.108 4.444 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.056 -3.596 6.311 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.582 -1.306 5.769 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.849 -1.704 4.083 1.00 1.00 H new ATOM 269 N GLU A 19 -7.498 -4.249 3.480 1.00 1.00 N ATOM 270 CA GLU A 19 -8.102 -5.312 2.689 1.00 1.00 C ATOM 271 C GLU A 19 -7.052 -5.996 1.821 1.00 1.00 C ATOM 272 O GLU A 19 -5.853 -5.870 2.075 1.00 1.00 O ATOM 273 CB GLU A 19 -9.229 -4.745 1.819 1.00 1.00 C ATOM 274 CG GLU A 19 -10.583 -5.384 2.086 1.00 1.00 C ATOM 275 CD GLU A 19 -10.545 -6.896 1.990 1.00 1.00 C ATOM 276 OE1 GLU A 19 -9.998 -7.414 0.993 1.00 1.00 O ATOM 277 OE2 GLU A 19 -11.064 -7.562 2.910 1.00 1.00 O ATOM 0 H GLU A 19 -7.764 -3.306 3.196 1.00 1.00 H new ATOM 0 HA GLU A 19 -8.522 -6.055 3.367 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.303 -3.671 1.989 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -8.971 -4.884 0.769 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.927 -5.096 3.079 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.310 -4.997 1.372 1.00 1.00 H new ATOM 284 N GLY A 20 -7.497 -6.710 0.792 1.00 1.00 N ATOM 285 CA GLY A 20 -6.574 -7.386 -0.087 1.00 1.00 C ATOM 286 C GLY A 20 -5.881 -6.428 -1.036 1.00 1.00 C ATOM 287 O GLY A 20 -5.815 -6.675 -2.240 1.00 1.00 O ATOM 0 H GLY A 20 -8.482 -6.830 0.555 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -5.826 -7.910 0.508 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.110 -8.141 -0.663 1.00 1.00 H new ATOM 291 N LEU A 21 -5.369 -5.331 -0.490 1.00 1.00 N ATOM 292 CA LEU A 21 -4.687 -4.326 -1.271 1.00 1.00 C ATOM 293 C LEU A 21 -3.345 -4.842 -1.776 1.00 1.00 C ATOM 294 O LEU A 21 -2.719 -5.699 -1.150 1.00 1.00 O ATOM 295 CB LEU A 21 -4.487 -3.081 -0.424 1.00 1.00 C ATOM 296 CG LEU A 21 -5.630 -2.752 0.544 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.136 -2.789 1.980 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.234 -1.392 0.222 1.00 1.00 C ATOM 0 H LEU A 21 -5.419 -5.121 0.507 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.299 -4.083 -2.140 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.569 -3.198 0.152 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.341 -2.230 -1.089 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.407 -3.507 0.426 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -5.959 -2.553 2.654 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -4.754 -3.784 2.208 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.340 -2.056 2.110 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.043 -1.179 0.921 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.466 -0.623 0.310 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.626 -1.399 -0.795 1.00 1.00 H new ATOM 310 N GLU A 22 -2.914 -4.321 -2.919 1.00 1.00 N ATOM 311 CA GLU A 22 -1.654 -4.730 -3.521 1.00 1.00 C ATOM 312 C GLU A 22 -0.516 -3.803 -3.104 1.00 1.00 C ATOM 313 O GLU A 22 -0.702 -2.594 -2.975 1.00 1.00 O ATOM 314 CB GLU A 22 -1.785 -4.752 -5.037 1.00 1.00 C ATOM 315 CG GLU A 22 -1.743 -6.148 -5.626 1.00 1.00 C ATOM 316 CD GLU A 22 -0.348 -6.738 -5.632 1.00 1.00 C ATOM 317 OE1 GLU A 22 0.245 -6.859 -4.542 1.00 1.00 O ATOM 318 OE2 GLU A 22 0.142 -7.083 -6.725 1.00 1.00 O ATOM 0 H GLU A 22 -3.422 -3.612 -3.448 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.417 -5.733 -3.166 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -2.723 -4.275 -5.320 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -0.981 -4.158 -5.472 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.406 -6.799 -5.056 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -2.125 -6.119 -6.646 1.00 1.00 H new ATOM 325 N CYS A 23 0.659 -4.377 -2.900 1.00 1.00 N ATOM 326 CA CYS A 23 1.824 -3.597 -2.501 1.00 1.00 C ATOM 327 C CYS A 23 2.586 -3.089 -3.722 1.00 1.00 C ATOM 328 O CYS A 23 3.313 -3.841 -4.370 1.00 1.00 O ATOM 329 CB CYS A 23 2.748 -4.437 -1.626 1.00 1.00 C ATOM 330 SG CYS A 23 4.069 -3.485 -0.812 1.00 1.00 S ATOM 0 H CYS A 23 0.833 -5.377 -3.003 1.00 1.00 H new ATOM 0 HA CYS A 23 1.474 -2.737 -1.930 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.152 -4.937 -0.863 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.201 -5.217 -2.238 1.00 1.00 H new ATOM 335 N TRP A 24 2.416 -1.808 -4.027 1.00 1.00 N ATOM 336 CA TRP A 24 3.087 -1.197 -5.168 1.00 1.00 C ATOM 337 C TRP A 24 4.521 -0.820 -4.813 1.00 1.00 C ATOM 338 O TRP A 24 4.780 0.288 -4.350 1.00 1.00 O ATOM 339 CB TRP A 24 2.319 0.035 -5.639 1.00 1.00 C ATOM 340 CG TRP A 24 1.246 -0.267 -6.638 1.00 1.00 C ATOM 341 CD1 TRP A 24 0.768 -1.496 -6.980 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.515 0.676 -7.425 1.00 1.00 C ATOM 343 NE1 TRP A 24 -0.208 -1.372 -7.933 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.383 -0.049 -8.221 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.536 2.070 -7.532 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.255 0.568 -9.113 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.326 2.682 -8.417 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.211 1.933 -9.198 1.00 1.00 C ATOM 0 H TRP A 24 1.818 -1.172 -3.499 1.00 1.00 H new ATOM 0 HA TRP A 24 3.113 -1.925 -5.978 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.870 0.524 -4.775 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.021 0.744 -6.077 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.109 -2.431 -6.561 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.721 -2.144 -8.359 1.00 1.00 H new ATOM 0 HE3 TRP A 24 1.216 2.657 -6.932 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.941 -0.009 -9.716 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -0.317 3.758 -8.508 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -1.873 2.442 -9.882 1.00 1.00 H new ATOM 359 N LYS A 25 5.445 -1.743 -5.033 1.00 1.00 N ATOM 360 CA LYS A 25 6.851 -1.502 -4.736 1.00 1.00 C ATOM 361 C LYS A 25 7.543 -0.817 -5.904 1.00 1.00 C ATOM 362 O LYS A 25 7.383 -1.207 -7.057 1.00 1.00 O ATOM 363 CB LYS A 25 7.559 -2.822 -4.417 1.00 1.00 C ATOM 364 CG LYS A 25 7.299 -3.913 -5.440 1.00 1.00 C ATOM 365 CD LYS A 25 8.471 -4.880 -5.538 1.00 1.00 C ATOM 366 CE LYS A 25 9.120 -4.832 -6.913 1.00 1.00 C ATOM 367 NZ LYS A 25 10.140 -3.750 -7.009 1.00 1.00 N ATOM 0 H LYS A 25 5.247 -2.667 -5.417 1.00 1.00 H new ATOM 0 HA LYS A 25 6.905 -0.846 -3.867 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.632 -2.643 -4.354 1.00 1.00 H new ATOM 0 HB3 LYS A 25 7.236 -3.170 -3.436 1.00 1.00 H new ATOM 0 HG2 LYS A 25 6.397 -4.460 -5.168 1.00 1.00 H new ATOM 0 HG3 LYS A 25 7.116 -3.462 -6.415 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.211 -4.635 -4.776 1.00 1.00 H new ATOM 0 HD3 LYS A 25 8.126 -5.893 -5.332 1.00 1.00 H new ATOM 0 HE2 LYS A 25 9.589 -5.793 -7.127 1.00 1.00 H new ATOM 0 HE3 LYS A 25 8.353 -4.676 -7.671 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 10.559 -3.751 -7.961 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 9.688 -2.830 -6.830 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 10.886 -3.912 -6.303 1.00 1.00 H new ATOM 381 N ARG A 26 8.319 0.217 -5.595 1.00 1.00 N ATOM 382 CA ARG A 26 9.040 0.960 -6.617 1.00 1.00 C ATOM 383 C ARG A 26 10.491 0.502 -6.691 1.00 1.00 C ATOM 384 O ARG A 26 11.243 0.629 -5.726 1.00 1.00 O ATOM 385 CB ARG A 26 8.981 2.463 -6.328 1.00 1.00 C ATOM 386 CG ARG A 26 7.619 3.081 -6.597 1.00 1.00 C ATOM 387 CD ARG A 26 7.609 3.871 -7.896 1.00 1.00 C ATOM 388 NE ARG A 26 7.082 3.086 -9.009 1.00 1.00 N ATOM 389 CZ ARG A 26 5.788 2.821 -9.182 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.890 3.289 -8.324 1.00 1.00 N ATOM 391 NH2 ARG A 26 5.395 2.090 -10.214 1.00 1.00 N ATOM 0 H ARG A 26 8.463 0.558 -4.644 1.00 1.00 H new ATOM 0 HA ARG A 26 8.563 0.766 -7.578 1.00 1.00 H new ATOM 0 HB2 ARG A 26 9.249 2.635 -5.286 1.00 1.00 H new ATOM 0 HB3 ARG A 26 9.728 2.971 -6.937 1.00 1.00 H new ATOM 0 HG2 ARG A 26 6.865 2.295 -6.643 1.00 1.00 H new ATOM 0 HG3 ARG A 26 7.347 3.736 -5.770 1.00 1.00 H new ATOM 0 HD2 ARG A 26 7.006 4.770 -7.769 1.00 1.00 H new ATOM 0 HD3 ARG A 26 8.622 4.197 -8.130 1.00 1.00 H new ATOM 0 HE ARG A 26 7.743 2.719 -9.694 1.00 1.00 H new ATOM 0 HH11 ARG A 26 5.190 3.854 -7.529 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.900 3.084 -8.460 1.00 1.00 H new ATOM 0 HH21 ARG A 26 6.083 1.730 -10.876 1.00 1.00 H new ATOM 0 HH22 ARG A 26 4.404 1.887 -10.347 1.00 1.00 H new ATOM 405 N ARG A 27 10.872 -0.032 -7.847 1.00 1.00 N ATOM 406 CA ARG A 27 12.232 -0.515 -8.066 1.00 1.00 C ATOM 407 C ARG A 27 13.265 0.459 -7.506 1.00 1.00 C ATOM 408 O ARG A 27 14.335 0.058 -7.050 1.00 1.00 O ATOM 409 CB ARG A 27 12.475 -0.736 -9.559 1.00 1.00 C ATOM 410 CG ARG A 27 11.358 -1.495 -10.254 1.00 1.00 C ATOM 411 CD ARG A 27 11.791 -1.984 -11.626 1.00 1.00 C ATOM 412 NE ARG A 27 11.832 -0.907 -12.606 1.00 1.00 N ATOM 413 CZ ARG A 27 11.812 -1.099 -13.924 1.00 1.00 C ATOM 414 NH1 ARG A 27 11.749 -2.320 -14.423 1.00 1.00 N ATOM 415 NH2 ARG A 27 11.852 -0.056 -14.744 1.00 1.00 N ATOM 0 H ARG A 27 10.254 -0.142 -8.651 1.00 1.00 H new ATOM 0 HA ARG A 27 12.342 -1.462 -7.538 1.00 1.00 H new ATOM 0 HB2 ARG A 27 12.602 0.232 -10.045 1.00 1.00 H new ATOM 0 HB3 ARG A 27 13.409 -1.282 -9.689 1.00 1.00 H new ATOM 0 HG2 ARG A 27 11.057 -2.345 -9.641 1.00 1.00 H new ATOM 0 HG3 ARG A 27 10.485 -0.850 -10.355 1.00 1.00 H new ATOM 0 HD2 ARG A 27 12.777 -2.443 -11.552 1.00 1.00 H new ATOM 0 HD3 ARG A 27 11.104 -2.758 -11.968 1.00 1.00 H new ATOM 0 HE ARG A 27 11.879 0.052 -12.262 1.00 1.00 H new ATOM 0 HH11 ARG A 27 11.715 -3.125 -13.798 1.00 1.00 H new ATOM 0 HH12 ARG A 27 11.734 -2.458 -15.434 1.00 1.00 H new ATOM 0 HH21 ARG A 27 11.898 0.890 -14.364 1.00 1.00 H new ATOM 0 HH22 ARG A 27 11.837 -0.200 -15.754 1.00 1.00 H new ATOM 429 N ARG A 28 12.927 1.745 -7.540 1.00 1.00 N ATOM 430 CA ARG A 28 13.818 2.781 -7.030 1.00 1.00 C ATOM 431 C ARG A 28 13.246 3.392 -5.754 1.00 1.00 C ATOM 432 O ARG A 28 13.877 3.353 -4.700 1.00 1.00 O ATOM 433 CB ARG A 28 14.025 3.870 -8.087 1.00 1.00 C ATOM 434 CG ARG A 28 15.362 3.771 -8.806 1.00 1.00 C ATOM 435 CD ARG A 28 15.208 3.187 -10.202 1.00 1.00 C ATOM 436 NE ARG A 28 15.777 4.060 -11.228 1.00 1.00 N ATOM 437 CZ ARG A 28 17.082 4.174 -11.460 1.00 1.00 C ATOM 438 NH1 ARG A 28 17.955 3.474 -10.747 1.00 1.00 N ATOM 439 NH2 ARG A 28 17.516 4.993 -12.408 1.00 1.00 N ATOM 0 H ARG A 28 12.045 2.093 -7.915 1.00 1.00 H new ATOM 0 HA ARG A 28 14.782 2.327 -6.799 1.00 1.00 H new ATOM 0 HB2 ARG A 28 13.221 3.810 -8.821 1.00 1.00 H new ATOM 0 HB3 ARG A 28 13.949 4.847 -7.610 1.00 1.00 H new ATOM 0 HG2 ARG A 28 15.813 4.761 -8.873 1.00 1.00 H new ATOM 0 HG3 ARG A 28 16.043 3.149 -8.224 1.00 1.00 H new ATOM 0 HD2 ARG A 28 15.696 2.213 -10.243 1.00 1.00 H new ATOM 0 HD3 ARG A 28 14.151 3.023 -10.411 1.00 1.00 H new ATOM 0 HE ARG A 28 15.137 4.613 -11.798 1.00 1.00 H new ATOM 0 HH11 ARG A 28 17.627 2.843 -10.015 1.00 1.00 H new ATOM 0 HH12 ARG A 28 18.954 3.566 -10.930 1.00 1.00 H new ATOM 0 HH21 ARG A 28 16.850 5.535 -12.958 1.00 1.00 H new ATOM 0 HH22 ARG A 28 18.516 5.081 -12.587 1.00 1.00 H new ATOM 453 N SER A 29 12.047 3.955 -5.860 1.00 1.00 N ATOM 454 CA SER A 29 11.386 4.571 -4.720 1.00 1.00 C ATOM 455 C SER A 29 10.940 3.517 -3.711 1.00 1.00 C ATOM 456 O SER A 29 11.152 2.322 -3.912 1.00 1.00 O ATOM 457 CB SER A 29 10.181 5.391 -5.184 1.00 1.00 C ATOM 458 OG SER A 29 10.306 5.752 -6.550 1.00 1.00 O ATOM 0 H SER A 29 11.513 3.996 -6.728 1.00 1.00 H new ATOM 0 HA SER A 29 12.102 5.233 -4.233 1.00 1.00 H new ATOM 0 HB2 SER A 29 9.267 4.815 -5.039 1.00 1.00 H new ATOM 0 HB3 SER A 29 10.092 6.290 -4.574 1.00 1.00 H new ATOM 0 HG SER A 29 9.523 6.274 -6.823 1.00 1.00 H new ATOM 464 N PHE A 30 10.319 3.971 -2.628 1.00 1.00 N ATOM 465 CA PHE A 30 9.836 3.071 -1.585 1.00 1.00 C ATOM 466 C PHE A 30 8.646 2.252 -2.077 1.00 1.00 C ATOM 467 O PHE A 30 8.359 2.212 -3.275 1.00 1.00 O ATOM 468 CB PHE A 30 9.448 3.876 -0.340 1.00 1.00 C ATOM 469 CG PHE A 30 10.355 3.640 0.827 1.00 1.00 C ATOM 470 CD1 PHE A 30 10.296 2.452 1.536 1.00 1.00 C ATOM 471 CD2 PHE A 30 11.267 4.607 1.219 1.00 1.00 C ATOM 472 CE1 PHE A 30 11.128 2.234 2.616 1.00 1.00 C ATOM 473 CE2 PHE A 30 12.104 4.393 2.298 1.00 1.00 C ATOM 474 CZ PHE A 30 12.033 3.205 2.997 1.00 1.00 C ATOM 0 H PHE A 30 10.138 4.959 -2.449 1.00 1.00 H new ATOM 0 HA PHE A 30 10.638 2.379 -1.328 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.454 4.938 -0.586 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.427 3.621 -0.055 1.00 1.00 H new ATOM 0 HD1 PHE A 30 9.592 1.688 1.241 1.00 1.00 H new ATOM 0 HD2 PHE A 30 11.324 5.538 0.675 1.00 1.00 H new ATOM 0 HE1 PHE A 30 11.071 1.304 3.163 1.00 1.00 H new ATOM 0 HE2 PHE A 30 12.812 5.153 2.593 1.00 1.00 H new ATOM 0 HZ PHE A 30 12.685 3.035 3.841 1.00 1.00 H new ATOM 484 N GLU A 31 7.954 1.604 -1.143 1.00 1.00 N ATOM 485 CA GLU A 31 6.790 0.791 -1.479 1.00 1.00 C ATOM 486 C GLU A 31 5.519 1.412 -0.908 1.00 1.00 C ATOM 487 O GLU A 31 5.580 2.232 0.008 1.00 1.00 O ATOM 488 CB GLU A 31 6.961 -0.628 -0.941 1.00 1.00 C ATOM 489 CG GLU A 31 8.351 -1.197 -1.159 1.00 1.00 C ATOM 490 CD GLU A 31 8.477 -2.628 -0.677 1.00 1.00 C ATOM 491 OE1 GLU A 31 7.979 -3.535 -1.376 1.00 1.00 O ATOM 492 OE2 GLU A 31 9.070 -2.843 0.401 1.00 1.00 O ATOM 0 H GLU A 31 8.180 1.627 -0.149 1.00 1.00 H new ATOM 0 HA GLU A 31 6.703 0.751 -2.565 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.739 -0.632 0.126 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.231 -1.280 -1.421 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.596 -1.152 -2.220 1.00 1.00 H new ATOM 0 HG3 GLU A 31 9.080 -0.576 -0.637 1.00 1.00 H new ATOM 499 N VAL A 32 4.372 1.028 -1.456 1.00 1.00 N ATOM 500 CA VAL A 32 3.094 1.555 -0.999 1.00 1.00 C ATOM 501 C VAL A 32 1.942 0.642 -1.409 1.00 1.00 C ATOM 502 O VAL A 32 1.843 0.238 -2.567 1.00 1.00 O ATOM 503 CB VAL A 32 2.832 2.971 -1.554 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.155 4.025 -0.505 1.00 1.00 C ATOM 505 CG2 VAL A 32 3.628 3.217 -2.827 1.00 1.00 C ATOM 0 H VAL A 32 4.302 0.353 -2.218 1.00 1.00 H new ATOM 0 HA VAL A 32 3.148 1.604 0.089 1.00 1.00 H new ATOM 0 HB VAL A 32 1.773 3.045 -1.802 1.00 1.00 H new ATOM 0 HG11 VAL A 32 2.964 5.017 -0.915 1.00 1.00 H new ATOM 0 HG12 VAL A 32 2.528 3.868 0.373 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.204 3.946 -0.221 1.00 1.00 H new ATOM 0 HG21 VAL A 32 3.424 4.222 -3.195 1.00 1.00 H new ATOM 0 HG22 VAL A 32 4.693 3.118 -2.615 1.00 1.00 H new ATOM 0 HG23 VAL A 32 3.339 2.488 -3.584 1.00 1.00 H new ATOM 515 N CYS A 33 1.071 0.324 -0.455 1.00 1.00 N ATOM 516 CA CYS A 33 -0.070 -0.528 -0.726 1.00 1.00 C ATOM 517 C CYS A 33 -1.207 0.262 -1.352 1.00 1.00 C ATOM 518 O CYS A 33 -1.363 1.454 -1.085 1.00 1.00 O ATOM 519 CB CYS A 33 -0.544 -1.209 0.549 1.00 1.00 C ATOM 520 SG CYS A 33 -0.695 -3.021 0.417 1.00 1.00 S ATOM 0 H CYS A 33 1.138 0.646 0.510 1.00 1.00 H new ATOM 0 HA CYS A 33 0.246 -1.292 -1.436 1.00 1.00 H new ATOM 0 HB2 CYS A 33 0.151 -0.971 1.354 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.512 -0.795 0.831 1.00 1.00 H new ATOM 525 N VAL A 34 -1.994 -0.400 -2.188 1.00 1.00 N ATOM 526 CA VAL A 34 -3.118 0.244 -2.855 1.00 1.00 C ATOM 527 C VAL A 34 -4.285 -0.721 -3.029 1.00 1.00 C ATOM 528 O VAL A 34 -4.088 -1.877 -3.402 1.00 1.00 O ATOM 529 CB VAL A 34 -2.707 0.796 -4.235 1.00 1.00 C ATOM 530 CG1 VAL A 34 -2.265 -0.330 -5.158 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.848 1.587 -4.857 1.00 1.00 C ATOM 0 H VAL A 34 -1.875 -1.386 -2.421 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.432 1.071 -2.219 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.861 1.469 -4.095 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.980 0.083 -6.125 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.412 -0.847 -4.719 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -3.086 -1.034 -5.292 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -3.538 1.968 -5.830 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.715 0.939 -4.981 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -4.109 2.422 -4.207 1.00 1.00 H new ATOM 541 N PRO A 35 -5.521 -0.268 -2.760 1.00 1.00 N ATOM 542 CA PRO A 35 -6.724 -1.095 -2.887 1.00 1.00 C ATOM 543 C PRO A 35 -6.917 -1.636 -4.298 1.00 1.00 C ATOM 544 O PRO A 35 -6.702 -0.925 -5.281 1.00 1.00 O ATOM 545 CB PRO A 35 -7.857 -0.130 -2.522 1.00 1.00 C ATOM 546 CG PRO A 35 -7.284 1.214 -2.735 1.00 1.00 C ATOM 547 CD PRO A 35 -5.863 1.085 -2.306 1.00 1.00 C ATOM 0 HA PRO A 35 -6.676 -1.980 -2.253 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.733 -0.292 -3.150 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.176 -0.266 -1.489 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.358 1.516 -3.780 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.809 1.967 -2.148 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -5.228 1.841 -2.768 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.753 1.192 -1.227 1.00 1.00 H new ATOM 555 N LYS A 36 -7.319 -2.896 -4.391 1.00 1.00 N ATOM 556 CA LYS A 36 -7.542 -3.539 -5.675 1.00 1.00 C ATOM 557 C LYS A 36 -8.769 -2.961 -6.372 1.00 1.00 C ATOM 558 O LYS A 36 -8.772 -2.758 -7.586 1.00 1.00 O ATOM 559 CB LYS A 36 -7.692 -5.053 -5.479 1.00 1.00 C ATOM 560 CG LYS A 36 -9.056 -5.499 -4.969 1.00 1.00 C ATOM 561 CD LYS A 36 -9.203 -5.254 -3.475 1.00 1.00 C ATOM 562 CE LYS A 36 -10.461 -5.906 -2.925 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.634 -7.296 -3.430 1.00 1.00 N ATOM 0 H LYS A 36 -7.498 -3.495 -3.585 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.679 -3.348 -6.313 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.495 -5.549 -6.429 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -6.929 -5.392 -4.778 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.839 -4.962 -5.505 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -9.195 -6.559 -5.180 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -8.330 -5.647 -2.953 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -9.234 -4.182 -3.282 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -10.417 -5.919 -1.836 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -11.330 -5.309 -3.202 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -11.238 -7.831 -2.774 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -11.080 -7.271 -4.369 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -9.705 -7.758 -3.500 1.00 1.00 H new ATOM 577 N THR A 37 -9.811 -2.701 -5.592 1.00 1.00 N ATOM 578 CA THR A 37 -11.050 -2.149 -6.127 1.00 1.00 C ATOM 579 C THR A 37 -10.831 -0.744 -6.687 1.00 1.00 C ATOM 580 O THR A 37 -10.244 0.104 -6.020 1.00 1.00 O ATOM 581 CB THR A 37 -12.126 -2.111 -5.038 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.997 -3.219 -4.165 1.00 1.00 O ATOM 583 CG2 THR A 37 -13.535 -2.123 -5.589 1.00 1.00 C ATOM 0 H THR A 37 -9.823 -2.864 -4.585 1.00 1.00 H new ATOM 0 HA THR A 37 -11.382 -2.795 -6.940 1.00 1.00 H new ATOM 0 HB THR A 37 -11.967 -1.171 -4.509 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.692 -3.175 -3.476 1.00 1.00 H new ATOM 0 HG21 THR A 37 -14.248 -2.095 -4.765 1.00 1.00 H new ATOM 0 HG22 THR A 37 -13.683 -1.252 -6.228 1.00 1.00 H new ATOM 0 HG23 THR A 37 -13.690 -3.031 -6.172 1.00 1.00 H new ATOM 591 N PRO A 38 -11.302 -0.478 -7.919 1.00 1.00 N ATOM 592 CA PRO A 38 -11.162 0.812 -8.556 1.00 1.00 C ATOM 593 C PRO A 38 -12.372 1.709 -8.322 1.00 1.00 C ATOM 594 O PRO A 38 -13.395 1.577 -8.996 1.00 1.00 O ATOM 595 CB PRO A 38 -11.041 0.444 -10.034 1.00 1.00 C ATOM 596 CG PRO A 38 -11.753 -0.862 -10.184 1.00 1.00 C ATOM 597 CD PRO A 38 -12.017 -1.404 -8.798 1.00 1.00 C ATOM 0 HA PRO A 38 -10.317 1.380 -8.167 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -11.490 1.210 -10.666 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -9.996 0.357 -10.332 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -12.689 -0.727 -10.726 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -11.149 -1.563 -10.760 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -13.083 -1.426 -8.573 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -11.648 -2.424 -8.690 1.00 1.00 H new ATOM 605 N LYS A 39 -12.252 2.618 -7.362 1.00 1.00 N ATOM 606 CA LYS A 39 -13.338 3.537 -7.037 1.00 1.00 C ATOM 607 C LYS A 39 -13.714 4.386 -8.247 1.00 1.00 C ATOM 608 O LYS A 39 -14.746 4.160 -8.880 1.00 1.00 O ATOM 609 CB LYS A 39 -12.941 4.439 -5.869 1.00 1.00 C ATOM 610 CG LYS A 39 -12.878 3.714 -4.535 1.00 1.00 C ATOM 611 CD LYS A 39 -12.238 4.578 -3.459 1.00 1.00 C ATOM 612 CE LYS A 39 -11.444 3.739 -2.471 1.00 1.00 C ATOM 613 NZ LYS A 39 -10.189 4.420 -2.047 1.00 1.00 N ATOM 0 H LYS A 39 -11.413 2.739 -6.794 1.00 1.00 H new ATOM 0 HA LYS A 39 -14.206 2.944 -6.748 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -11.968 4.883 -6.078 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -13.656 5.259 -5.794 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -13.884 3.432 -4.225 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -12.309 2.791 -4.648 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -11.581 5.313 -3.924 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -13.012 5.132 -2.928 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -12.058 3.532 -1.595 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -11.200 2.778 -2.924 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -9.676 3.815 -1.374 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -9.591 4.595 -2.880 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -10.422 5.325 -1.591 1.00 1.00 H new ATOM 627 N THR A 40 -12.871 5.364 -8.562 1.00 1.00 N ATOM 628 CA THR A 40 -13.113 6.245 -9.697 1.00 1.00 C ATOM 629 C THR A 40 -11.853 7.018 -10.067 1.00 1.00 C ATOM 630 O THR A 40 -11.092 7.379 -9.145 1.00 1.00 O ATOM 631 CB THR A 40 -14.248 7.220 -9.378 1.00 1.00 C ATOM 632 OG1 THR A 40 -14.552 8.024 -10.504 1.00 1.00 O ATOM 633 CG2 THR A 40 -13.934 8.148 -8.225 1.00 1.00 C ATOM 634 OXT THR A 40 -11.635 7.255 -11.274 1.00 1.00 O ATOM 0 H THR A 40 -12.014 5.566 -8.047 1.00 1.00 H new ATOM 0 HA THR A 40 -13.400 5.628 -10.548 1.00 1.00 H new ATOM 0 HB THR A 40 -15.095 6.593 -9.100 1.00 1.00 H new ATOM 0 HG1 THR A 40 -15.281 8.639 -10.279 1.00 1.00 H new ATOM 0 HG21 THR A 40 -14.780 8.813 -8.052 1.00 1.00 H new ATOM 0 HG22 THR A 40 -13.744 7.561 -7.327 1.00 1.00 H new ATOM 0 HG23 THR A 40 -13.051 8.740 -8.465 1.00 1.00 H new TER 642 THR A 40