USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=5 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 Single : A 1 GLU N :NH3+ -168:sc= 0.657 (180deg=0.01!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.125 K(o=-0.12,f=-1.5!) USER MOD Single : A 14 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 42:sc= 0.219 USER MOD Single : A 36 LYS NZ :NH3+ -165:sc= 0.413 (180deg=0.304) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.497 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -19:sc= 0.818 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.760 -4.658 15.176 1.00 1.00 N ATOM 2 CA GLU A 1 -8.353 -4.275 14.895 1.00 1.00 C ATOM 3 C GLU A 1 -8.274 -3.258 13.761 1.00 1.00 C ATOM 4 O GLU A 1 -8.721 -3.522 12.643 1.00 1.00 O ATOM 5 CB GLU A 1 -7.572 -5.536 14.524 1.00 1.00 C ATOM 6 CG GLU A 1 -7.425 -6.519 15.665 1.00 1.00 C ATOM 7 CD GLU A 1 -8.684 -7.324 15.911 1.00 1.00 C ATOM 8 OE1 GLU A 1 -9.561 -6.843 16.660 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.793 -8.440 15.358 1.00 1.00 O ATOM 0 H1 GLU A 1 -9.804 -5.185 16.071 1.00 1.00 H new ATOM 0 H2 GLU A 1 -10.345 -3.801 15.250 1.00 1.00 H new ATOM 0 H3 GLU A 1 -10.118 -5.256 14.404 1.00 1.00 H new ATOM 0 HA GLU A 1 -7.924 -3.811 15.783 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -8.073 -6.031 13.692 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.581 -5.249 14.174 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.601 -7.199 15.449 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.162 -5.977 16.574 1.00 1.00 H new ATOM 18 N ASP A 2 -7.706 -2.098 14.055 1.00 1.00 N ATOM 19 CA ASP A 2 -7.567 -1.043 13.062 1.00 1.00 C ATOM 20 C ASP A 2 -6.724 -1.509 11.882 1.00 1.00 C ATOM 21 O ASP A 2 -5.550 -1.846 12.038 1.00 1.00 O ATOM 22 CB ASP A 2 -6.937 0.200 13.694 1.00 1.00 C ATOM 23 CG ASP A 2 -7.949 1.045 14.441 1.00 1.00 C ATOM 24 OD1 ASP A 2 -9.079 1.205 13.935 1.00 1.00 O ATOM 25 OD2 ASP A 2 -7.609 1.545 15.535 1.00 1.00 O ATOM 0 H ASP A 2 -7.333 -1.863 14.975 1.00 1.00 H new ATOM 0 HA ASP A 2 -8.562 -0.793 12.695 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -6.146 -0.105 14.379 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.469 0.802 12.915 1.00 1.00 H new ATOM 30 N CYS A 3 -7.327 -1.524 10.697 1.00 1.00 N ATOM 31 CA CYS A 3 -6.630 -1.943 9.489 1.00 1.00 C ATOM 32 C CYS A 3 -5.454 -1.024 9.190 1.00 1.00 C ATOM 33 O CYS A 3 -5.275 0.000 9.848 1.00 1.00 O ATOM 34 CB CYS A 3 -7.595 -1.969 8.302 1.00 1.00 C ATOM 35 SG CYS A 3 -8.070 -3.644 7.771 1.00 1.00 S ATOM 0 H CYS A 3 -8.298 -1.250 10.549 1.00 1.00 H new ATOM 0 HA CYS A 3 -6.243 -2.949 9.653 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -8.495 -1.414 8.566 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.135 -1.449 7.462 1.00 1.00 H new ATOM 40 N ILE A 4 -4.653 -1.393 8.195 1.00 1.00 N ATOM 41 CA ILE A 4 -3.494 -0.596 7.816 1.00 1.00 C ATOM 42 C ILE A 4 -3.915 0.714 7.156 1.00 1.00 C ATOM 43 O ILE A 4 -5.023 0.826 6.630 1.00 1.00 O ATOM 44 CB ILE A 4 -2.554 -1.365 6.866 1.00 1.00 C ATOM 45 CG1 ILE A 4 -3.130 -1.414 5.448 1.00 1.00 C ATOM 46 CG2 ILE A 4 -2.312 -2.771 7.393 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.722 -0.245 4.588 1.00 1.00 C ATOM 0 H ILE A 4 -4.786 -2.237 7.638 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.954 -0.377 8.737 1.00 1.00 H new ATOM 0 HB ILE A 4 -1.601 -0.837 6.824 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.809 -2.338 4.967 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.218 -1.447 5.508 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.647 -3.305 6.714 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.854 -2.716 8.381 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -3.261 -3.302 7.463 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.167 -0.348 3.599 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.067 0.682 5.046 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.636 -0.222 4.496 1.00 1.00 H new ATOM 59 N PRO A 5 -3.032 1.729 7.167 1.00 1.00 N ATOM 60 CA PRO A 5 -3.313 3.028 6.562 1.00 1.00 C ATOM 61 C PRO A 5 -3.231 2.977 5.038 1.00 1.00 C ATOM 62 O PRO A 5 -2.189 2.650 4.474 1.00 1.00 O ATOM 63 CB PRO A 5 -2.218 3.949 7.127 1.00 1.00 C ATOM 64 CG PRO A 5 -1.434 3.126 8.101 1.00 1.00 C ATOM 65 CD PRO A 5 -1.693 1.689 7.760 1.00 1.00 C ATOM 0 HA PRO A 5 -4.323 3.370 6.790 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.576 4.323 6.330 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.657 4.818 7.618 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -0.370 3.354 8.032 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -1.741 3.342 9.124 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -0.953 1.300 7.061 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -1.662 1.052 8.644 1.00 1.00 H new ATOM 73 N LYS A 6 -4.340 3.299 4.382 1.00 1.00 N ATOM 74 CA LYS A 6 -4.401 3.284 2.921 1.00 1.00 C ATOM 75 C LYS A 6 -3.249 4.077 2.308 1.00 1.00 C ATOM 76 O LYS A 6 -2.785 5.064 2.877 1.00 1.00 O ATOM 77 CB LYS A 6 -5.736 3.853 2.440 1.00 1.00 C ATOM 78 CG LYS A 6 -6.943 3.075 2.936 1.00 1.00 C ATOM 79 CD LYS A 6 -8.185 3.950 2.999 1.00 1.00 C ATOM 80 CE LYS A 6 -9.394 3.246 2.405 1.00 1.00 C ATOM 81 NZ LYS A 6 -10.670 3.734 2.998 1.00 1.00 N ATOM 0 H LYS A 6 -5.211 3.574 4.837 1.00 1.00 H new ATOM 0 HA LYS A 6 -4.312 2.247 2.596 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -5.820 4.888 2.771 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.745 3.865 1.350 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -7.127 2.228 2.275 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -6.733 2.668 3.925 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -8.391 4.217 4.036 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -8.004 4.880 2.461 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.412 3.403 1.327 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.305 2.172 2.569 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -11.469 3.229 2.566 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -10.665 3.561 4.023 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -10.768 4.754 2.820 1.00 1.00 H new ATOM 95 N TRP A 7 -2.799 3.635 1.132 1.00 1.00 N ATOM 96 CA TRP A 7 -1.703 4.289 0.422 1.00 1.00 C ATOM 97 C TRP A 7 -0.555 4.651 1.355 1.00 1.00 C ATOM 98 O TRP A 7 -0.305 5.826 1.621 1.00 1.00 O ATOM 99 CB TRP A 7 -2.199 5.545 -0.310 1.00 1.00 C ATOM 100 CG TRP A 7 -3.317 6.261 0.385 1.00 1.00 C ATOM 101 CD1 TRP A 7 -4.636 5.906 0.396 1.00 1.00 C ATOM 102 CD2 TRP A 7 -3.215 7.455 1.168 1.00 1.00 C ATOM 103 NE1 TRP A 7 -5.359 6.805 1.140 1.00 1.00 N ATOM 104 CE2 TRP A 7 -4.510 7.766 1.619 1.00 1.00 C ATOM 105 CE3 TRP A 7 -2.155 8.291 1.525 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -4.773 8.875 2.419 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -2.417 9.395 2.316 1.00 1.00 C ATOM 108 CH2 TRP A 7 -3.716 9.677 2.757 1.00 1.00 C ATOM 0 H TRP A 7 -3.181 2.821 0.650 1.00 1.00 H new ATOM 0 HA TRP A 7 -1.327 3.574 -0.310 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.363 6.234 -0.434 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -2.530 5.262 -1.309 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -5.049 5.044 -0.107 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -6.364 6.764 1.308 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -1.150 8.080 1.190 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -5.774 9.094 2.760 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -1.606 10.050 2.598 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -3.888 10.545 3.376 1.00 1.00 H new ATOM 119 N LYS A 8 0.130 3.630 1.847 1.00 1.00 N ATOM 120 CA LYS A 8 1.259 3.831 2.750 1.00 1.00 C ATOM 121 C LYS A 8 2.302 2.735 2.566 1.00 1.00 C ATOM 122 O LYS A 8 2.084 1.777 1.825 1.00 1.00 O ATOM 123 CB LYS A 8 0.782 3.864 4.205 1.00 1.00 C ATOM 124 CG LYS A 8 0.202 5.204 4.631 1.00 1.00 C ATOM 125 CD LYS A 8 1.149 6.352 4.319 1.00 1.00 C ATOM 126 CE LYS A 8 0.930 7.526 5.258 1.00 1.00 C ATOM 127 NZ LYS A 8 1.840 8.662 4.948 1.00 1.00 N ATOM 0 H LYS A 8 -0.074 2.653 1.638 1.00 1.00 H new ATOM 0 HA LYS A 8 1.719 4.789 2.508 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.028 3.090 4.348 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.619 3.617 4.858 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.748 5.368 4.122 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.008 5.186 5.700 1.00 1.00 H new ATOM 0 HD2 LYS A 8 2.180 6.007 4.401 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.002 6.676 3.289 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -0.105 7.860 5.186 1.00 1.00 H new ATOM 0 HE3 LYS A 8 1.090 7.203 6.287 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 1.659 9.443 5.611 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 2.828 8.351 5.041 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 1.670 8.988 3.975 1.00 1.00 H new ATOM 141 N GLY A 9 3.436 2.881 3.244 1.00 1.00 N ATOM 142 CA GLY A 9 4.502 1.898 3.142 1.00 1.00 C ATOM 143 C GLY A 9 4.006 0.475 3.309 1.00 1.00 C ATOM 144 O GLY A 9 3.000 0.233 3.973 1.00 1.00 O ATOM 0 H GLY A 9 3.637 3.665 3.865 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.990 1.997 2.172 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.256 2.107 3.901 1.00 1.00 H new ATOM 148 N CYS A 10 4.719 -0.465 2.699 1.00 1.00 N ATOM 149 CA CYS A 10 4.349 -1.869 2.780 1.00 1.00 C ATOM 150 C CYS A 10 5.131 -2.594 3.873 1.00 1.00 C ATOM 151 O CYS A 10 4.953 -3.794 4.072 1.00 1.00 O ATOM 152 CB CYS A 10 4.590 -2.559 1.434 1.00 1.00 C ATOM 153 SG CYS A 10 3.379 -2.125 0.146 1.00 1.00 S ATOM 0 H CYS A 10 5.555 -0.279 2.144 1.00 1.00 H new ATOM 0 HA CYS A 10 3.289 -1.915 3.031 1.00 1.00 H new ATOM 0 HB2 CYS A 10 5.588 -2.302 1.080 1.00 1.00 H new ATOM 0 HB3 CYS A 10 4.573 -3.639 1.584 1.00 1.00 H new ATOM 158 N VAL A 11 5.999 -1.865 4.577 1.00 1.00 N ATOM 159 CA VAL A 11 6.804 -2.452 5.647 1.00 1.00 C ATOM 160 C VAL A 11 5.935 -3.255 6.615 1.00 1.00 C ATOM 161 O VAL A 11 5.433 -2.723 7.605 1.00 1.00 O ATOM 162 CB VAL A 11 7.574 -1.368 6.426 1.00 1.00 C ATOM 163 CG1 VAL A 11 6.616 -0.360 7.030 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.453 -1.996 7.501 1.00 1.00 C ATOM 0 H VAL A 11 6.161 -0.870 4.425 1.00 1.00 H new ATOM 0 HA VAL A 11 7.522 -3.124 5.176 1.00 1.00 H new ATOM 0 HB VAL A 11 8.223 -0.841 5.726 1.00 1.00 H new ATOM 0 HG11 VAL A 11 7.180 0.396 7.576 1.00 1.00 H new ATOM 0 HG12 VAL A 11 6.042 0.118 6.236 1.00 1.00 H new ATOM 0 HG13 VAL A 11 5.936 -0.869 7.713 1.00 1.00 H new ATOM 0 HG21 VAL A 11 8.987 -1.212 8.038 1.00 1.00 H new ATOM 0 HG22 VAL A 11 7.830 -2.555 8.200 1.00 1.00 H new ATOM 0 HG23 VAL A 11 9.171 -2.671 7.035 1.00 1.00 H new ATOM 174 N ASN A 12 5.762 -4.540 6.315 1.00 1.00 N ATOM 175 CA ASN A 12 4.955 -5.432 7.140 1.00 1.00 C ATOM 176 C ASN A 12 4.817 -6.790 6.459 1.00 1.00 C ATOM 177 O ASN A 12 3.836 -7.053 5.765 1.00 1.00 O ATOM 178 CB ASN A 12 3.566 -4.832 7.391 1.00 1.00 C ATOM 179 CG ASN A 12 3.134 -4.971 8.838 1.00 1.00 C ATOM 180 OD1 ASN A 12 3.693 -5.767 9.592 1.00 1.00 O ATOM 181 ND2 ASN A 12 2.132 -4.194 9.232 1.00 1.00 N ATOM 0 H ASN A 12 6.175 -4.989 5.498 1.00 1.00 H new ATOM 0 HA ASN A 12 5.456 -5.559 8.100 1.00 1.00 H new ATOM 0 HB2 ASN A 12 3.573 -3.777 7.115 1.00 1.00 H new ATOM 0 HB3 ASN A 12 2.838 -5.325 6.747 1.00 1.00 H new ATOM 0 HD21 ASN A 12 1.797 -4.243 10.194 1.00 1.00 H new ATOM 0 HD22 ASN A 12 1.698 -3.548 8.573 1.00 1.00 H new ATOM 188 N ARG A 13 5.811 -7.650 6.664 1.00 1.00 N ATOM 189 CA ARG A 13 5.808 -8.985 6.072 1.00 1.00 C ATOM 190 C ARG A 13 5.425 -8.944 4.593 1.00 1.00 C ATOM 191 O ARG A 13 4.892 -9.914 4.054 1.00 1.00 O ATOM 192 CB ARG A 13 4.855 -9.892 6.844 1.00 1.00 C ATOM 193 CG ARG A 13 4.951 -9.709 8.347 1.00 1.00 C ATOM 194 CD ARG A 13 4.779 -11.020 9.087 1.00 1.00 C ATOM 195 NE ARG A 13 5.969 -11.434 9.748 1.00 1.00 N ATOM 196 CZ ARG A 13 6.583 -12.571 9.512 1.00 1.00 C ATOM 197 NH1 ARG A 13 6.301 -13.315 8.448 1.00 1.00 N ATOM 198 NH2 ARG A 13 7.494 -12.934 10.356 1.00 1.00 N ATOM 0 H ARG A 13 6.630 -7.446 7.236 1.00 1.00 H new ATOM 0 HA ARG A 13 6.819 -9.386 6.137 1.00 1.00 H new ATOM 0 HB2 ARG A 13 3.832 -9.692 6.524 1.00 1.00 H new ATOM 0 HB3 ARG A 13 5.070 -10.931 6.595 1.00 1.00 H new ATOM 0 HG2 ARG A 13 5.918 -9.274 8.599 1.00 1.00 H new ATOM 0 HG3 ARG A 13 4.188 -9.003 8.676 1.00 1.00 H new ATOM 0 HD2 ARG A 13 3.978 -10.918 9.819 1.00 1.00 H new ATOM 0 HD3 ARG A 13 4.471 -11.793 8.383 1.00 1.00 H new ATOM 0 HE ARG A 13 6.370 -10.810 10.448 1.00 1.00 H new ATOM 0 HH11 ARG A 13 5.589 -13.008 7.785 1.00 1.00 H new ATOM 0 HH12 ARG A 13 6.796 -14.193 8.294 1.00 1.00 H new ATOM 0 HH21 ARG A 13 7.707 -12.345 11.161 1.00 1.00 H new ATOM 0 HH22 ARG A 13 7.999 -13.809 10.216 1.00 1.00 H new ATOM 212 N HIS A 14 5.711 -7.817 3.945 1.00 1.00 N ATOM 213 CA HIS A 14 5.414 -7.634 2.525 1.00 1.00 C ATOM 214 C HIS A 14 4.032 -8.174 2.156 1.00 1.00 C ATOM 215 O HIS A 14 3.826 -8.659 1.043 1.00 1.00 O ATOM 216 CB HIS A 14 6.487 -8.319 1.680 1.00 1.00 C ATOM 217 CG HIS A 14 7.546 -7.382 1.186 1.00 1.00 C ATOM 218 ND1 HIS A 14 7.886 -6.219 1.844 1.00 1.00 N ATOM 219 CD2 HIS A 14 8.346 -7.444 0.093 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.847 -5.603 1.177 1.00 1.00 C ATOM 221 NE2 HIS A 14 9.144 -6.326 0.113 1.00 1.00 N ATOM 0 H HIS A 14 6.152 -7.010 4.385 1.00 1.00 H new ATOM 0 HA HIS A 14 5.412 -6.563 2.321 1.00 1.00 H new ATOM 0 HB2 HIS A 14 6.956 -9.106 2.271 1.00 1.00 H new ATOM 0 HB3 HIS A 14 6.012 -8.801 0.826 1.00 1.00 H new ATOM 0 HD2 HIS A 14 8.354 -8.225 -0.653 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.310 -4.668 1.455 1.00 1.00 H new ATOM 0 HE2 HIS A 14 9.852 -6.092 -0.583 1.00 1.00 H new ATOM 230 N GLY A 15 3.084 -8.088 3.089 1.00 1.00 N ATOM 231 CA GLY A 15 1.745 -8.575 2.814 1.00 1.00 C ATOM 232 C GLY A 15 0.840 -8.554 4.031 1.00 1.00 C ATOM 233 O GLY A 15 0.019 -9.452 4.213 1.00 1.00 O ATOM 0 H GLY A 15 3.219 -7.694 4.020 1.00 1.00 H new ATOM 0 HA2 GLY A 15 1.299 -7.967 2.027 1.00 1.00 H new ATOM 0 HA3 GLY A 15 1.807 -9.594 2.433 1.00 1.00 H new ATOM 237 N ASP A 16 0.980 -7.526 4.855 1.00 1.00 N ATOM 238 CA ASP A 16 0.155 -7.395 6.052 1.00 1.00 C ATOM 239 C ASP A 16 -0.872 -6.286 5.876 1.00 1.00 C ATOM 240 O ASP A 16 -1.481 -5.834 6.846 1.00 1.00 O ATOM 241 CB ASP A 16 1.025 -7.109 7.274 1.00 1.00 C ATOM 242 CG ASP A 16 0.828 -8.131 8.376 1.00 1.00 C ATOM 243 OD1 ASP A 16 1.405 -9.233 8.275 1.00 1.00 O ATOM 244 OD2 ASP A 16 0.099 -7.826 9.343 1.00 1.00 O ATOM 0 H ASP A 16 1.654 -6.772 4.720 1.00 1.00 H new ATOM 0 HA ASP A 16 -0.370 -8.338 6.207 1.00 1.00 H new ATOM 0 HB2 ASP A 16 2.073 -7.098 6.976 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.792 -6.116 7.658 1.00 1.00 H new ATOM 249 N CYS A 17 -1.064 -5.851 4.633 1.00 1.00 N ATOM 250 CA CYS A 17 -2.026 -4.794 4.336 1.00 1.00 C ATOM 251 C CYS A 17 -3.424 -5.183 4.825 1.00 1.00 C ATOM 252 O CYS A 17 -3.618 -6.280 5.348 1.00 1.00 O ATOM 253 CB CYS A 17 -2.039 -4.496 2.835 1.00 1.00 C ATOM 254 SG CYS A 17 -2.089 -2.716 2.433 1.00 1.00 S ATOM 0 H CYS A 17 -0.568 -6.213 3.818 1.00 1.00 H new ATOM 0 HA CYS A 17 -1.723 -3.890 4.864 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.152 -4.936 2.380 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.904 -4.984 2.385 1.00 1.00 H new ATOM 259 N CYS A 18 -4.393 -4.280 4.668 1.00 1.00 N ATOM 260 CA CYS A 18 -5.759 -4.553 5.118 1.00 1.00 C ATOM 261 C CYS A 18 -6.438 -5.618 4.244 1.00 1.00 C ATOM 262 O CYS A 18 -6.087 -6.796 4.318 1.00 1.00 O ATOM 263 CB CYS A 18 -6.574 -3.261 5.157 1.00 1.00 C ATOM 264 SG CYS A 18 -8.281 -3.468 5.761 1.00 1.00 S ATOM 0 H CYS A 18 -4.261 -3.364 4.238 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.709 -4.956 6.130 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.061 -2.541 5.794 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.605 -2.835 4.154 1.00 1.00 H new ATOM 269 N GLU A 19 -7.403 -5.207 3.418 1.00 1.00 N ATOM 270 CA GLU A 19 -8.108 -6.139 2.543 1.00 1.00 C ATOM 271 C GLU A 19 -7.149 -6.760 1.529 1.00 1.00 C ATOM 272 O GLU A 19 -5.952 -6.884 1.792 1.00 1.00 O ATOM 273 CB GLU A 19 -9.251 -5.414 1.829 1.00 1.00 C ATOM 274 CG GLU A 19 -10.540 -6.218 1.774 1.00 1.00 C ATOM 275 CD GLU A 19 -11.257 -6.078 0.446 1.00 1.00 C ATOM 276 OE1 GLU A 19 -11.391 -4.934 -0.031 1.00 1.00 O ATOM 277 OE2 GLU A 19 -11.683 -7.112 -0.105 1.00 1.00 O ATOM 0 H GLU A 19 -7.711 -4.238 3.339 1.00 1.00 H new ATOM 0 HA GLU A 19 -8.523 -6.944 3.149 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.443 -4.468 2.336 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -8.939 -5.173 0.813 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.316 -7.270 1.953 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.202 -5.892 2.576 1.00 1.00 H new ATOM 284 N GLY A 20 -7.673 -7.146 0.371 1.00 1.00 N ATOM 285 CA GLY A 20 -6.846 -7.745 -0.649 1.00 1.00 C ATOM 286 C GLY A 20 -6.100 -6.716 -1.481 1.00 1.00 C ATOM 287 O GLY A 20 -5.937 -6.889 -2.689 1.00 1.00 O ATOM 0 H GLY A 20 -8.658 -7.053 0.124 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.127 -8.416 -0.180 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.469 -8.353 -1.305 1.00 1.00 H new ATOM 291 N LEU A 21 -5.648 -5.646 -0.836 1.00 1.00 N ATOM 292 CA LEU A 21 -4.920 -4.591 -1.515 1.00 1.00 C ATOM 293 C LEU A 21 -3.542 -5.077 -1.944 1.00 1.00 C ATOM 294 O LEU A 21 -2.907 -5.874 -1.253 1.00 1.00 O ATOM 295 CB LEU A 21 -4.782 -3.380 -0.599 1.00 1.00 C ATOM 296 CG LEU A 21 -5.844 -3.238 0.486 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.323 -3.785 1.803 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.271 -1.783 0.639 1.00 1.00 C ATOM 0 H LEU A 21 -5.777 -5.490 0.164 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.479 -4.305 -2.406 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.804 -3.422 -0.119 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.797 -2.480 -1.214 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.720 -3.816 0.190 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.090 -3.678 2.570 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.072 -4.839 1.685 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.433 -3.231 2.100 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.029 -1.706 1.418 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.407 -1.177 0.912 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.683 -1.424 -0.304 1.00 1.00 H new ATOM 310 N GLU A 22 -3.082 -4.591 -3.093 1.00 1.00 N ATOM 311 CA GLU A 22 -1.775 -4.977 -3.615 1.00 1.00 C ATOM 312 C GLU A 22 -0.697 -4.007 -3.141 1.00 1.00 C ATOM 313 O GLU A 22 -0.993 -2.879 -2.747 1.00 1.00 O ATOM 314 CB GLU A 22 -1.805 -5.025 -5.144 1.00 1.00 C ATOM 315 CG GLU A 22 -2.446 -3.804 -5.783 1.00 1.00 C ATOM 316 CD GLU A 22 -3.762 -4.123 -6.467 1.00 1.00 C ATOM 317 OE1 GLU A 22 -3.736 -4.484 -7.663 1.00 1.00 O ATOM 318 OE2 GLU A 22 -4.816 -4.013 -5.807 1.00 1.00 O ATOM 0 H GLU A 22 -3.593 -3.931 -3.679 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.536 -5.971 -3.236 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.785 -5.125 -5.515 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -2.348 -5.916 -5.460 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.613 -3.045 -5.019 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.757 -3.377 -6.511 1.00 1.00 H new ATOM 325 N CYS A 23 0.546 -4.453 -3.178 1.00 1.00 N ATOM 326 CA CYS A 23 1.665 -3.626 -2.748 1.00 1.00 C ATOM 327 C CYS A 23 2.545 -3.242 -3.935 1.00 1.00 C ATOM 328 O CYS A 23 3.177 -4.098 -4.553 1.00 1.00 O ATOM 329 CB CYS A 23 2.493 -4.365 -1.696 1.00 1.00 C ATOM 330 SG CYS A 23 2.215 -3.784 0.002 1.00 1.00 S ATOM 0 H CYS A 23 0.809 -5.384 -3.501 1.00 1.00 H new ATOM 0 HA CYS A 23 1.266 -2.712 -2.308 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.262 -5.429 -1.748 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.550 -4.256 -1.938 1.00 1.00 H new ATOM 335 N TRP A 24 2.581 -1.950 -4.244 1.00 1.00 N ATOM 336 CA TRP A 24 3.382 -1.452 -5.354 1.00 1.00 C ATOM 337 C TRP A 24 4.703 -0.875 -4.855 1.00 1.00 C ATOM 338 O TRP A 24 4.751 0.244 -4.360 1.00 1.00 O ATOM 339 CB TRP A 24 2.610 -0.385 -6.132 1.00 1.00 C ATOM 340 CG TRP A 24 1.454 -0.930 -6.917 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.186 -2.244 -7.181 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.408 -0.177 -7.539 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.040 -2.351 -7.930 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.455 -1.095 -8.163 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.119 1.183 -7.632 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.582 -0.693 -8.867 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.999 1.580 -8.330 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.840 0.641 -8.939 1.00 1.00 C ATOM 0 H TRP A 24 2.064 -1.229 -3.740 1.00 1.00 H new ATOM 0 HA TRP A 24 3.597 -2.290 -6.017 1.00 1.00 H new ATOM 0 HB2 TRP A 24 2.241 0.366 -5.433 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.294 0.121 -6.813 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.788 -3.077 -6.849 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.375 -3.223 -8.259 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.762 1.914 -7.164 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -2.231 -1.414 -9.341 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.231 2.632 -8.409 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.712 0.983 -9.477 1.00 1.00 H new ATOM 359 N LYS A 25 5.772 -1.652 -4.990 1.00 1.00 N ATOM 360 CA LYS A 25 7.093 -1.215 -4.552 1.00 1.00 C ATOM 361 C LYS A 25 7.726 -0.288 -5.585 1.00 1.00 C ATOM 362 O LYS A 25 7.615 -0.517 -6.789 1.00 1.00 O ATOM 363 CB LYS A 25 8.006 -2.420 -4.313 1.00 1.00 C ATOM 364 CG LYS A 25 7.317 -3.577 -3.605 1.00 1.00 C ATOM 365 CD LYS A 25 6.875 -4.651 -4.590 1.00 1.00 C ATOM 366 CE LYS A 25 7.347 -6.033 -4.165 1.00 1.00 C ATOM 367 NZ LYS A 25 8.081 -6.729 -5.258 1.00 1.00 N ATOM 0 H LYS A 25 5.750 -2.586 -5.399 1.00 1.00 H new ATOM 0 HA LYS A 25 6.972 -0.669 -3.616 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.391 -2.769 -5.271 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.865 -2.103 -3.721 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.996 -4.012 -2.871 1.00 1.00 H new ATOM 0 HG3 LYS A 25 6.451 -3.206 -3.057 1.00 1.00 H new ATOM 0 HD2 LYS A 25 5.788 -4.646 -4.670 1.00 1.00 H new ATOM 0 HD3 LYS A 25 7.268 -4.421 -5.580 1.00 1.00 H new ATOM 0 HE2 LYS A 25 7.994 -5.943 -3.293 1.00 1.00 H new ATOM 0 HE3 LYS A 25 6.488 -6.633 -3.864 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 8.386 -7.667 -4.929 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 7.456 -6.838 -6.082 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 8.915 -6.169 -5.528 1.00 1.00 H new ATOM 381 N ARG A 26 8.395 0.746 -5.106 1.00 1.00 N ATOM 382 CA ARG A 26 9.050 1.703 -5.989 1.00 1.00 C ATOM 383 C ARG A 26 10.559 1.489 -5.982 1.00 1.00 C ATOM 384 O ARG A 26 11.211 1.632 -4.950 1.00 1.00 O ATOM 385 CB ARG A 26 8.723 3.135 -5.564 1.00 1.00 C ATOM 386 CG ARG A 26 7.323 3.583 -5.961 1.00 1.00 C ATOM 387 CD ARG A 26 6.851 4.753 -5.113 1.00 1.00 C ATOM 388 NE ARG A 26 6.210 5.789 -5.920 1.00 1.00 N ATOM 389 CZ ARG A 26 4.969 5.696 -6.395 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.234 4.620 -6.141 1.00 1.00 N ATOM 391 NH2 ARG A 26 4.461 6.682 -7.120 1.00 1.00 N ATOM 0 H ARG A 26 8.501 0.947 -4.112 1.00 1.00 H new ATOM 0 HA ARG A 26 8.678 1.544 -7.001 1.00 1.00 H new ATOM 0 HB2 ARG A 26 8.829 3.217 -4.482 1.00 1.00 H new ATOM 0 HB3 ARG A 26 9.452 3.813 -6.008 1.00 1.00 H new ATOM 0 HG2 ARG A 26 7.316 3.868 -7.013 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.629 2.750 -5.852 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.150 4.395 -4.359 1.00 1.00 H new ATOM 0 HD3 ARG A 26 7.700 5.181 -4.581 1.00 1.00 H new ATOM 0 HE ARG A 26 6.744 6.632 -6.132 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.619 3.860 -5.580 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.284 4.553 -6.507 1.00 1.00 H new ATOM 0 HH21 ARG A 26 5.020 7.513 -7.315 1.00 1.00 H new ATOM 0 HH22 ARG A 26 3.511 6.610 -7.484 1.00 1.00 H new ATOM 405 N ARG A 27 11.106 1.138 -7.143 1.00 1.00 N ATOM 406 CA ARG A 27 12.539 0.897 -7.277 1.00 1.00 C ATOM 407 C ARG A 27 13.350 1.997 -6.598 1.00 1.00 C ATOM 408 O ARG A 27 14.444 1.754 -6.089 1.00 1.00 O ATOM 409 CB ARG A 27 12.927 0.801 -8.752 1.00 1.00 C ATOM 410 CG ARG A 27 14.178 -0.022 -8.998 1.00 1.00 C ATOM 411 CD ARG A 27 14.147 -0.688 -10.364 1.00 1.00 C ATOM 412 NE ARG A 27 15.420 -1.323 -10.692 1.00 1.00 N ATOM 413 CZ ARG A 27 15.804 -2.505 -10.214 1.00 1.00 C ATOM 414 NH1 ARG A 27 15.018 -3.182 -9.388 1.00 1.00 N ATOM 415 NH2 ARG A 27 16.980 -3.010 -10.564 1.00 1.00 N ATOM 0 H ARG A 27 10.577 1.014 -8.006 1.00 1.00 H new ATOM 0 HA ARG A 27 12.765 -0.049 -6.785 1.00 1.00 H new ATOM 0 HB2 ARG A 27 12.099 0.363 -9.309 1.00 1.00 H new ATOM 0 HB3 ARG A 27 13.080 1.806 -9.145 1.00 1.00 H new ATOM 0 HG2 ARG A 27 15.057 0.619 -8.924 1.00 1.00 H new ATOM 0 HG3 ARG A 27 14.272 -0.783 -8.223 1.00 1.00 H new ATOM 0 HD2 ARG A 27 13.353 -1.435 -10.385 1.00 1.00 H new ATOM 0 HD3 ARG A 27 13.906 0.055 -11.124 1.00 1.00 H new ATOM 0 HE ARG A 27 16.052 -0.832 -11.324 1.00 1.00 H new ATOM 0 HH11 ARG A 27 14.113 -2.798 -9.115 1.00 1.00 H new ATOM 0 HH12 ARG A 27 15.318 -4.087 -9.025 1.00 1.00 H new ATOM 0 HH21 ARG A 27 17.589 -2.493 -11.198 1.00 1.00 H new ATOM 0 HH22 ARG A 27 17.275 -3.915 -10.199 1.00 1.00 H new ATOM 429 N ARG A 28 12.805 3.210 -6.593 1.00 1.00 N ATOM 430 CA ARG A 28 13.472 4.344 -5.978 1.00 1.00 C ATOM 431 C ARG A 28 13.155 4.410 -4.484 1.00 1.00 C ATOM 432 O ARG A 28 13.903 3.881 -3.661 1.00 1.00 O ATOM 433 CB ARG A 28 13.046 5.634 -6.678 1.00 1.00 C ATOM 434 CG ARG A 28 13.577 5.761 -8.096 1.00 1.00 C ATOM 435 CD ARG A 28 14.678 6.806 -8.191 1.00 1.00 C ATOM 436 NE ARG A 28 14.965 7.171 -9.575 1.00 1.00 N ATOM 437 CZ ARG A 28 15.578 6.370 -10.441 1.00 1.00 C ATOM 438 NH1 ARG A 28 15.978 5.159 -10.070 1.00 1.00 N ATOM 439 NH2 ARG A 28 15.796 6.781 -11.685 1.00 1.00 N ATOM 0 H ARG A 28 11.900 3.429 -7.010 1.00 1.00 H new ATOM 0 HA ARG A 28 14.550 4.223 -6.087 1.00 1.00 H new ATOM 0 HB2 ARG A 28 11.957 5.682 -6.701 1.00 1.00 H new ATOM 0 HB3 ARG A 28 13.391 6.486 -6.092 1.00 1.00 H new ATOM 0 HG2 ARG A 28 13.960 4.797 -8.429 1.00 1.00 H new ATOM 0 HG3 ARG A 28 12.761 6.029 -8.768 1.00 1.00 H new ATOM 0 HD2 ARG A 28 14.383 7.696 -7.635 1.00 1.00 H new ATOM 0 HD3 ARG A 28 15.584 6.422 -7.721 1.00 1.00 H new ATOM 0 HE ARG A 28 14.678 8.095 -9.897 1.00 1.00 H new ATOM 0 HH11 ARG A 28 15.815 4.838 -9.115 1.00 1.00 H new ATOM 0 HH12 ARG A 28 16.448 4.550 -10.740 1.00 1.00 H new ATOM 0 HH21 ARG A 28 15.493 7.711 -11.975 1.00 1.00 H new ATOM 0 HH22 ARG A 28 16.266 6.167 -12.350 1.00 1.00 H new ATOM 453 N SER A 29 12.045 5.060 -4.136 1.00 1.00 N ATOM 454 CA SER A 29 11.639 5.186 -2.744 1.00 1.00 C ATOM 455 C SER A 29 11.173 3.842 -2.190 1.00 1.00 C ATOM 456 O SER A 29 11.432 2.793 -2.779 1.00 1.00 O ATOM 457 CB SER A 29 10.519 6.222 -2.610 1.00 1.00 C ATOM 458 OG SER A 29 10.169 6.424 -1.252 1.00 1.00 O ATOM 0 H SER A 29 11.414 5.506 -4.801 1.00 1.00 H new ATOM 0 HA SER A 29 12.503 5.517 -2.167 1.00 1.00 H new ATOM 0 HB2 SER A 29 10.839 7.166 -3.050 1.00 1.00 H new ATOM 0 HB3 SER A 29 9.644 5.890 -3.169 1.00 1.00 H new ATOM 0 HG SER A 29 10.982 6.459 -0.706 1.00 1.00 H new ATOM 464 N PHE A 30 10.481 3.882 -1.057 1.00 1.00 N ATOM 465 CA PHE A 30 9.969 2.672 -0.423 1.00 1.00 C ATOM 466 C PHE A 30 8.829 2.074 -1.252 1.00 1.00 C ATOM 467 O PHE A 30 8.756 2.287 -2.463 1.00 1.00 O ATOM 468 CB PHE A 30 9.490 2.985 0.993 1.00 1.00 C ATOM 469 CG PHE A 30 9.781 1.899 1.997 1.00 1.00 C ATOM 470 CD1 PHE A 30 10.100 0.611 1.590 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.732 2.173 3.357 1.00 1.00 C ATOM 472 CE1 PHE A 30 10.365 -0.377 2.519 1.00 1.00 C ATOM 473 CE2 PHE A 30 9.994 1.184 4.287 1.00 1.00 C ATOM 474 CZ PHE A 30 10.310 -0.090 3.869 1.00 1.00 C ATOM 0 H PHE A 30 10.261 4.743 -0.557 1.00 1.00 H new ATOM 0 HA PHE A 30 10.774 1.939 -0.367 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.960 3.910 1.328 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.415 3.165 0.970 1.00 1.00 H new ATOM 0 HD1 PHE A 30 10.142 0.379 0.536 1.00 1.00 H new ATOM 0 HD2 PHE A 30 9.486 3.170 3.692 1.00 1.00 H new ATOM 0 HE1 PHE A 30 10.615 -1.374 2.189 1.00 1.00 H new ATOM 0 HE2 PHE A 30 9.951 1.410 5.342 1.00 1.00 H new ATOM 0 HZ PHE A 30 10.514 -0.863 4.595 1.00 1.00 H new ATOM 484 N GLU A 31 7.940 1.332 -0.597 1.00 1.00 N ATOM 485 CA GLU A 31 6.807 0.715 -1.282 1.00 1.00 C ATOM 486 C GLU A 31 5.504 1.401 -0.878 1.00 1.00 C ATOM 487 O GLU A 31 5.501 2.286 -0.020 1.00 1.00 O ATOM 488 CB GLU A 31 6.735 -0.770 -0.955 1.00 1.00 C ATOM 489 CG GLU A 31 8.090 -1.453 -0.902 1.00 1.00 C ATOM 490 CD GLU A 31 7.989 -2.944 -0.649 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.873 -3.422 -0.349 1.00 1.00 O ATOM 492 OE2 GLU A 31 9.022 -3.637 -0.751 1.00 1.00 O ATOM 0 H GLU A 31 7.982 1.144 0.405 1.00 1.00 H new ATOM 0 HA GLU A 31 6.949 0.833 -2.356 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.237 -0.897 0.006 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.117 -1.267 -1.702 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.614 -1.284 -1.843 1.00 1.00 H new ATOM 0 HG3 GLU A 31 8.691 -0.996 -0.116 1.00 1.00 H new ATOM 499 N VAL A 32 4.402 0.995 -1.498 1.00 1.00 N ATOM 500 CA VAL A 32 3.101 1.584 -1.194 1.00 1.00 C ATOM 501 C VAL A 32 1.962 0.606 -1.464 1.00 1.00 C ATOM 502 O VAL A 32 1.968 -0.108 -2.463 1.00 1.00 O ATOM 503 CB VAL A 32 2.860 2.864 -2.008 1.00 1.00 C ATOM 504 CG1 VAL A 32 1.614 3.585 -1.516 1.00 1.00 C ATOM 505 CG2 VAL A 32 4.073 3.779 -1.947 1.00 1.00 C ATOM 0 H VAL A 32 4.382 0.265 -2.210 1.00 1.00 H new ATOM 0 HA VAL A 32 3.116 1.829 -0.132 1.00 1.00 H new ATOM 0 HB VAL A 32 2.702 2.582 -3.049 1.00 1.00 H new ATOM 0 HG11 VAL A 32 1.460 4.489 -2.105 1.00 1.00 H new ATOM 0 HG12 VAL A 32 0.749 2.931 -1.623 1.00 1.00 H new ATOM 0 HG13 VAL A 32 1.739 3.853 -0.467 1.00 1.00 H new ATOM 0 HG21 VAL A 32 3.880 4.679 -2.531 1.00 1.00 H new ATOM 0 HG22 VAL A 32 4.270 4.054 -0.911 1.00 1.00 H new ATOM 0 HG23 VAL A 32 4.940 3.261 -2.356 1.00 1.00 H new ATOM 515 N CYS A 33 0.977 0.596 -0.567 1.00 1.00 N ATOM 516 CA CYS A 33 -0.180 -0.277 -0.707 1.00 1.00 C ATOM 517 C CYS A 33 -1.282 0.424 -1.485 1.00 1.00 C ATOM 518 O CYS A 33 -1.392 1.650 -1.453 1.00 1.00 O ATOM 519 CB CYS A 33 -0.690 -0.692 0.665 1.00 1.00 C ATOM 520 SG CYS A 33 -0.732 -2.495 0.939 1.00 1.00 S ATOM 0 H CYS A 33 0.960 1.185 0.265 1.00 1.00 H new ATOM 0 HA CYS A 33 0.121 -1.169 -1.257 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.059 -0.235 1.427 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.695 -0.292 0.802 1.00 1.00 H new ATOM 525 N VAL A 34 -2.102 -0.347 -2.181 1.00 1.00 N ATOM 526 CA VAL A 34 -3.198 0.202 -2.965 1.00 1.00 C ATOM 527 C VAL A 34 -4.412 -0.720 -2.957 1.00 1.00 C ATOM 528 O VAL A 34 -4.313 -1.885 -3.344 1.00 1.00 O ATOM 529 CB VAL A 34 -2.778 0.462 -4.427 1.00 1.00 C ATOM 530 CG1 VAL A 34 -2.037 1.784 -4.540 1.00 1.00 C ATOM 531 CG2 VAL A 34 -1.928 -0.675 -4.960 1.00 1.00 C ATOM 0 H VAL A 34 -2.028 -1.364 -2.219 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.465 1.149 -2.496 1.00 1.00 H new ATOM 0 HB VAL A 34 -3.681 0.518 -5.034 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.748 1.952 -5.578 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -2.686 2.594 -4.209 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -1.144 1.755 -3.915 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -1.646 -0.466 -5.992 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -1.029 -0.774 -4.351 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -2.497 -1.604 -4.921 1.00 1.00 H new ATOM 541 N PRO A 35 -5.582 -0.226 -2.511 1.00 1.00 N ATOM 542 CA PRO A 35 -6.815 -1.013 -2.452 1.00 1.00 C ATOM 543 C PRO A 35 -7.271 -1.488 -3.826 1.00 1.00 C ATOM 544 O PRO A 35 -7.148 -0.768 -4.816 1.00 1.00 O ATOM 545 CB PRO A 35 -7.831 -0.034 -1.860 1.00 1.00 C ATOM 546 CG PRO A 35 -7.281 1.301 -2.179 1.00 1.00 C ATOM 547 CD PRO A 35 -5.807 1.142 -2.023 1.00 1.00 C ATOM 0 HA PRO A 35 -6.688 -1.924 -1.868 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.819 -0.172 -2.299 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -7.938 -0.174 -0.784 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.543 1.607 -3.192 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.672 2.063 -1.505 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -5.255 1.878 -2.608 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.494 1.260 -0.986 1.00 1.00 H new ATOM 555 N LYS A 36 -7.793 -2.709 -3.880 1.00 1.00 N ATOM 556 CA LYS A 36 -8.267 -3.282 -5.134 1.00 1.00 C ATOM 557 C LYS A 36 -9.498 -2.538 -5.652 1.00 1.00 C ATOM 558 O LYS A 36 -9.389 -1.679 -6.527 1.00 1.00 O ATOM 559 CB LYS A 36 -8.582 -4.777 -4.971 1.00 1.00 C ATOM 560 CG LYS A 36 -9.055 -5.176 -3.582 1.00 1.00 C ATOM 561 CD LYS A 36 -10.097 -6.280 -3.641 1.00 1.00 C ATOM 562 CE LYS A 36 -9.485 -7.642 -3.366 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.367 -8.486 -2.515 1.00 1.00 N ATOM 0 H LYS A 36 -7.898 -3.320 -3.070 1.00 1.00 H new ATOM 0 HA LYS A 36 -7.467 -3.173 -5.866 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -9.348 -5.055 -5.695 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.689 -5.352 -5.216 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -8.203 -5.510 -2.989 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -9.474 -4.306 -3.076 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -10.882 -6.079 -2.912 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -10.568 -6.284 -4.624 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -9.296 -8.152 -4.310 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -8.521 -7.514 -2.874 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -9.823 -9.290 -2.142 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.733 -7.918 -1.724 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -11.162 -8.840 -3.084 1.00 1.00 H new ATOM 577 N THR A 37 -10.667 -2.873 -5.113 1.00 1.00 N ATOM 578 CA THR A 37 -11.912 -2.236 -5.526 1.00 1.00 C ATOM 579 C THR A 37 -11.970 -0.782 -5.063 1.00 1.00 C ATOM 580 O THR A 37 -11.397 -0.430 -4.031 1.00 1.00 O ATOM 581 CB THR A 37 -13.112 -3.006 -4.973 1.00 1.00 C ATOM 582 OG1 THR A 37 -14.314 -2.286 -5.189 1.00 1.00 O ATOM 583 CG2 THR A 37 -13.007 -3.290 -3.490 1.00 1.00 C ATOM 0 H THR A 37 -10.777 -3.583 -4.389 1.00 1.00 H new ATOM 0 HA THR A 37 -11.948 -2.250 -6.615 1.00 1.00 H new ATOM 0 HB THR A 37 -13.119 -3.955 -5.510 1.00 1.00 H new ATOM 0 HG1 THR A 37 -15.070 -2.796 -4.830 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.890 -3.838 -3.161 1.00 1.00 H new ATOM 0 HG22 THR A 37 -12.116 -3.887 -3.296 1.00 1.00 H new ATOM 0 HG23 THR A 37 -12.940 -2.349 -2.943 1.00 1.00 H new ATOM 591 N PRO A 38 -12.669 0.079 -5.820 1.00 1.00 N ATOM 592 CA PRO A 38 -12.806 1.496 -5.485 1.00 1.00 C ATOM 593 C PRO A 38 -13.753 1.721 -4.307 1.00 1.00 C ATOM 594 O PRO A 38 -13.931 0.839 -3.466 1.00 1.00 O ATOM 595 CB PRO A 38 -13.378 2.128 -6.767 1.00 1.00 C ATOM 596 CG PRO A 38 -13.321 1.054 -7.803 1.00 1.00 C ATOM 597 CD PRO A 38 -13.384 -0.235 -7.055 1.00 1.00 C ATOM 0 HA PRO A 38 -11.855 1.931 -5.177 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -14.401 2.470 -6.613 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -12.794 2.997 -7.070 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -14.152 1.141 -8.503 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -12.404 1.123 -8.388 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -14.412 -0.542 -6.862 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -12.907 -1.047 -7.605 1.00 1.00 H new ATOM 605 N LYS A 39 -14.360 2.903 -4.251 1.00 1.00 N ATOM 606 CA LYS A 39 -15.288 3.242 -3.176 1.00 1.00 C ATOM 607 C LYS A 39 -16.373 2.178 -3.035 1.00 1.00 C ATOM 608 O LYS A 39 -17.282 2.088 -3.860 1.00 1.00 O ATOM 609 CB LYS A 39 -15.931 4.607 -3.440 1.00 1.00 C ATOM 610 CG LYS A 39 -15.224 5.760 -2.751 1.00 1.00 C ATOM 611 CD LYS A 39 -16.155 6.946 -2.557 1.00 1.00 C ATOM 612 CE LYS A 39 -15.417 8.266 -2.703 1.00 1.00 C ATOM 613 NZ LYS A 39 -14.929 8.777 -1.394 1.00 1.00 N ATOM 0 H LYS A 39 -14.226 3.644 -4.939 1.00 1.00 H new ATOM 0 HA LYS A 39 -14.723 3.286 -2.245 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -15.944 4.791 -4.514 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -16.969 4.579 -3.109 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -14.846 5.431 -1.783 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -14.361 6.066 -3.343 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -16.963 6.898 -3.287 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -16.613 6.892 -1.569 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -14.572 8.137 -3.380 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -16.079 9.004 -3.157 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -14.431 9.679 -1.537 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -15.737 8.925 -0.756 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -14.277 8.085 -0.972 1.00 1.00 H new ATOM 627 N THR A 40 -16.271 1.369 -1.985 1.00 1.00 N ATOM 628 CA THR A 40 -17.241 0.311 -1.735 1.00 1.00 C ATOM 629 C THR A 40 -18.561 0.886 -1.233 1.00 1.00 C ATOM 630 O THR A 40 -18.611 2.108 -0.970 1.00 1.00 O ATOM 631 CB THR A 40 -16.687 -0.684 -0.720 1.00 1.00 C ATOM 632 OG1 THR A 40 -17.651 -1.676 -0.416 1.00 1.00 O ATOM 633 CG2 THR A 40 -16.269 -0.043 0.585 1.00 1.00 C ATOM 634 OXT THR A 40 -19.534 0.116 -1.107 1.00 1.00 O ATOM 0 H THR A 40 -15.524 1.427 -1.293 1.00 1.00 H new ATOM 0 HA THR A 40 -17.428 -0.205 -2.677 1.00 1.00 H new ATOM 0 HB THR A 40 -15.805 -1.116 -1.193 1.00 1.00 H new ATOM 0 HG1 THR A 40 -18.541 -1.359 -0.678 1.00 1.00 H new ATOM 0 HG21 THR A 40 -15.885 -0.808 1.260 1.00 1.00 H new ATOM 0 HG22 THR A 40 -15.491 0.696 0.394 1.00 1.00 H new ATOM 0 HG23 THR A 40 -17.129 0.445 1.043 1.00 1.00 H new TER 642 THR A 40