USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 18 HIS :FLIP no HD1:sc= -2.11! C(o=-9.3!,f=-4.2!) USER MOD Set 1.2: A 38 TYR OH : rot -166:sc= -2.06! USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0.201 USER MOD Set 2.2: A 35 HIS : no HE2:sc= -3.65! C(o=-3.4!,f=-5.1!) USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.721 F(o=-2.8!,f=-0.72) USER MOD Single : A 6 ASN : amide:sc= -4.37! C(o=-4.4!,f=-3.9!) USER MOD Single : A 11 SER OG : rot -12:sc= 0.093 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 13 THR OG1 : rot -57:sc= 1.17 USER MOD Single : A 14 GLN : amide:sc= -0.0129 X(o=-0.013,f=0) USER MOD Single : A 26 GLN : amide:sc= -1.89! C(o=-1.9!,f=-2.1!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.175 X(o=-0.17,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -1.079 17.225 1.779 1.00 0.00 N ATOM 45 CA HIS A 4 -1.230 16.294 2.883 1.00 0.00 C ATOM 46 C HIS A 4 -1.187 14.858 2.355 1.00 0.00 C ATOM 47 O HIS A 4 -0.516 14.002 2.928 1.00 0.00 O ATOM 48 CB HIS A 4 -2.501 16.594 3.679 1.00 0.00 C ATOM 49 CG HIS A 4 -3.710 15.813 3.223 1.00 0.00 C ATOM 50 ND1 HIS A 4 -4.350 15.783 2.019 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 -4.393 14.938 4.051 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 -5.369 14.936 2.106 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 -5.397 14.412 3.366 1.00 0.00 N flip ATOM 0 HA HIS A 4 -0.399 16.414 3.578 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.318 16.378 4.732 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.720 17.659 3.606 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.148 14.721 5.080 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.061 14.701 1.311 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.073 13.734 3.718 1.00 0.00 H new ATOM 61 N PHE A 5 -1.911 14.641 1.267 1.00 0.00 N ATOM 62 CA PHE A 5 -1.964 13.325 0.653 1.00 0.00 C ATOM 63 C PHE A 5 -2.909 13.318 -0.550 1.00 0.00 C ATOM 64 O PHE A 5 -3.753 14.202 -0.686 1.00 0.00 O ATOM 65 CB PHE A 5 -2.501 12.359 1.713 1.00 0.00 C ATOM 66 CG PHE A 5 -1.472 11.338 2.201 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.118 10.294 1.405 1.00 0.00 C ATOM 68 CD2 PHE A 5 -0.910 11.474 3.433 1.00 0.00 C ATOM 69 CE1 PHE A 5 -0.163 9.346 1.858 1.00 0.00 C ATOM 70 CE2 PHE A 5 0.045 10.526 3.887 1.00 0.00 C ATOM 71 CZ PHE A 5 0.398 9.482 3.089 1.00 0.00 C ATOM 0 H PHE A 5 -2.466 15.355 0.795 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.972 13.037 0.304 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.860 12.935 2.566 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.360 11.827 1.304 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.564 10.186 0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.190 12.303 4.066 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.118 8.517 1.225 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.491 10.634 4.865 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.124 8.761 3.434 1.00 0.00 H new ATOM 81 N ASN A 6 -2.735 12.310 -1.393 1.00 0.00 N ATOM 82 CA ASN A 6 -3.562 12.177 -2.580 1.00 0.00 C ATOM 83 C ASN A 6 -3.788 10.692 -2.874 1.00 0.00 C ATOM 84 O ASN A 6 -3.389 9.833 -2.090 1.00 0.00 O ATOM 85 CB ASN A 6 -2.879 12.800 -3.799 1.00 0.00 C ATOM 86 CG ASN A 6 -1.760 11.897 -4.323 1.00 0.00 C ATOM 87 OD1 ASN A 6 -1.823 11.357 -5.416 1.00 0.00 O ATOM 88 ND2 ASN A 6 -0.736 11.763 -3.485 1.00 0.00 N ATOM 0 H ASN A 6 -2.034 11.578 -1.277 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.506 12.690 -2.393 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.614 12.968 -4.586 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.470 13.774 -3.532 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.061 11.180 -3.742 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.747 12.243 -2.585 1.00 0.00 H new ATOM 95 N ASP A 7 -4.430 10.437 -4.005 1.00 0.00 N ATOM 96 CA ASP A 7 -4.716 9.072 -4.411 1.00 0.00 C ATOM 97 C ASP A 7 -3.437 8.236 -4.311 1.00 0.00 C ATOM 98 O ASP A 7 -2.335 8.781 -4.304 1.00 0.00 O ATOM 99 CB ASP A 7 -5.202 9.019 -5.861 1.00 0.00 C ATOM 100 CG ASP A 7 -6.100 10.183 -6.285 1.00 0.00 C ATOM 101 OD1 ASP A 7 -5.729 11.358 -6.149 1.00 0.00 O ATOM 102 OD2 ASP A 7 -7.241 9.840 -6.780 1.00 0.00 O ATOM 0 H ASP A 7 -4.760 11.153 -4.652 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.494 8.681 -3.755 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.333 8.992 -6.519 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.746 8.087 -6.012 1.00 0.00 H new ATOM 107 N CYS A 8 -3.629 6.927 -4.236 1.00 0.00 N ATOM 108 CA CYS A 8 -2.505 6.012 -4.137 1.00 0.00 C ATOM 109 C CYS A 8 -2.581 5.029 -5.307 1.00 0.00 C ATOM 110 O CYS A 8 -3.327 4.052 -5.254 1.00 0.00 O ATOM 111 CB CYS A 8 -2.480 5.292 -2.787 1.00 0.00 C ATOM 112 SG CYS A 8 -4.066 4.516 -2.302 1.00 0.00 S ATOM 0 H CYS A 8 -4.545 6.479 -4.242 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.571 6.571 -4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.709 4.522 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.190 6.005 -2.016 1.00 0.00 H new ATOM 117 N PRO A 9 -1.779 5.330 -6.363 1.00 0.00 N ATOM 118 CA PRO A 9 -1.748 4.485 -7.545 1.00 0.00 C ATOM 119 C PRO A 9 -0.969 3.195 -7.276 1.00 0.00 C ATOM 120 O PRO A 9 -0.452 2.996 -6.178 1.00 0.00 O ATOM 121 CB PRO A 9 -1.118 5.344 -8.628 1.00 0.00 C ATOM 122 CG PRO A 9 -0.397 6.468 -7.901 1.00 0.00 C ATOM 123 CD PRO A 9 -0.883 6.479 -6.460 1.00 0.00 C ATOM 0 HA PRO A 9 -2.740 4.151 -7.849 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.424 4.762 -9.234 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.876 5.739 -9.304 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.682 6.317 -7.939 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.602 7.425 -8.380 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.051 6.393 -5.761 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.403 7.408 -6.224 1.00 0.00 H new ATOM 131 N ASP A 10 -0.910 2.353 -8.297 1.00 0.00 N ATOM 132 CA ASP A 10 -0.204 1.089 -8.186 1.00 0.00 C ATOM 133 C ASP A 10 1.247 1.279 -8.633 1.00 0.00 C ATOM 134 O ASP A 10 2.173 1.112 -7.840 1.00 0.00 O ATOM 135 CB ASP A 10 -0.839 0.022 -9.079 1.00 0.00 C ATOM 136 CG ASP A 10 -1.352 0.530 -10.428 1.00 0.00 C ATOM 137 OD1 ASP A 10 -2.448 1.106 -10.518 1.00 0.00 O ATOM 138 OD2 ASP A 10 -0.569 0.311 -11.428 1.00 0.00 O ATOM 0 H ASP A 10 -1.340 2.522 -9.206 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.255 0.765 -7.147 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.105 -0.764 -9.259 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.669 -0.434 -8.540 1.00 0.00 H new ATOM 143 N SER A 11 1.400 1.625 -9.903 1.00 0.00 N ATOM 144 CA SER A 11 2.722 1.839 -10.466 1.00 0.00 C ATOM 145 C SER A 11 3.717 0.850 -9.857 1.00 0.00 C ATOM 146 O SER A 11 4.881 1.187 -9.641 1.00 0.00 O ATOM 147 CB SER A 11 3.194 3.276 -10.233 1.00 0.00 C ATOM 148 OG SER A 11 3.543 3.510 -8.871 1.00 0.00 O ATOM 0 H SER A 11 0.630 1.762 -10.558 1.00 0.00 H new ATOM 0 HA SER A 11 2.666 1.673 -11.542 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.055 3.482 -10.868 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.406 3.969 -10.529 1.00 0.00 H new ATOM 0 HG SER A 11 3.226 2.764 -8.319 1.00 0.00 H new ATOM 154 N HIS A 12 3.224 -0.353 -9.598 1.00 0.00 N ATOM 155 CA HIS A 12 4.055 -1.394 -9.018 1.00 0.00 C ATOM 156 C HIS A 12 4.802 -0.837 -7.805 1.00 0.00 C ATOM 157 O HIS A 12 4.275 -0.840 -6.693 1.00 0.00 O ATOM 158 CB HIS A 12 4.993 -1.988 -10.071 1.00 0.00 C ATOM 159 CG HIS A 12 4.285 -2.752 -11.164 1.00 0.00 C ATOM 160 ND1 HIS A 12 4.551 -2.556 -12.508 1.00 0.00 N ATOM 161 CD2 HIS A 12 3.319 -3.712 -11.099 1.00 0.00 C ATOM 162 CE1 HIS A 12 3.775 -3.367 -13.211 1.00 0.00 C ATOM 163 NE2 HIS A 12 3.010 -4.082 -12.335 1.00 0.00 N ATOM 0 H HIS A 12 2.259 -0.629 -9.779 1.00 0.00 H new ATOM 0 HA HIS A 12 3.428 -2.214 -8.669 1.00 0.00 H new ATOM 0 HB2 HIS A 12 5.573 -1.183 -10.522 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.702 -2.653 -9.578 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.880 -4.105 -10.194 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.752 -3.448 -14.288 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.316 -4.785 -12.589 1.00 0.00 H new ATOM 171 N THR A 13 6.017 -0.375 -8.058 1.00 0.00 N ATOM 172 CA THR A 13 6.842 0.184 -7.001 1.00 0.00 C ATOM 173 C THR A 13 6.842 -0.741 -5.781 1.00 0.00 C ATOM 174 O THR A 13 7.134 -0.306 -4.668 1.00 0.00 O ATOM 175 CB THR A 13 6.330 1.593 -6.695 1.00 0.00 C ATOM 176 OG1 THR A 13 7.163 2.042 -5.630 1.00 0.00 O ATOM 177 CG2 THR A 13 4.923 1.586 -6.091 1.00 0.00 C ATOM 0 H THR A 13 6.451 -0.376 -8.981 1.00 0.00 H new ATOM 0 HA THR A 13 7.884 0.263 -7.312 1.00 0.00 H new ATOM 0 HB THR A 13 6.330 2.186 -7.610 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.107 1.411 -4.882 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.607 2.610 -5.893 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.229 1.121 -6.791 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.930 1.022 -5.159 1.00 0.00 H new ATOM 185 N GLN A 14 6.511 -1.999 -6.032 1.00 0.00 N ATOM 186 CA GLN A 14 6.468 -2.988 -4.969 1.00 0.00 C ATOM 187 C GLN A 14 5.347 -2.658 -3.980 1.00 0.00 C ATOM 188 O GLN A 14 5.592 -2.517 -2.784 1.00 0.00 O ATOM 189 CB GLN A 14 7.818 -3.083 -4.255 1.00 0.00 C ATOM 190 CG GLN A 14 8.974 -2.973 -5.251 1.00 0.00 C ATOM 191 CD GLN A 14 10.286 -3.448 -4.623 1.00 0.00 C ATOM 192 OE1 GLN A 14 10.855 -2.809 -3.754 1.00 0.00 O ATOM 193 NE2 GLN A 14 10.732 -4.603 -5.111 1.00 0.00 N ATOM 0 H GLN A 14 6.270 -2.356 -6.957 1.00 0.00 H new ATOM 0 HA GLN A 14 6.258 -3.961 -5.413 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.897 -2.290 -3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.884 -4.030 -3.719 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.754 -3.569 -6.137 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.078 -1.939 -5.580 1.00 0.00 H new ATOM 0 HE21 GLN A 14 10.206 -5.086 -5.839 1.00 0.00 H new ATOM 0 HE22 GLN A 14 11.600 -5.005 -4.757 1.00 0.00 H new ATOM 202 N PHE A 15 4.143 -2.544 -4.519 1.00 0.00 N ATOM 203 CA PHE A 15 2.983 -2.233 -3.700 1.00 0.00 C ATOM 204 C PHE A 15 2.414 -3.498 -3.052 1.00 0.00 C ATOM 205 O PHE A 15 3.133 -4.477 -2.860 1.00 0.00 O ATOM 206 CB PHE A 15 1.927 -1.632 -4.629 1.00 0.00 C ATOM 207 CG PHE A 15 1.395 -0.273 -4.169 1.00 0.00 C ATOM 208 CD1 PHE A 15 2.238 0.630 -3.597 1.00 0.00 C ATOM 209 CD2 PHE A 15 0.079 0.032 -4.331 1.00 0.00 C ATOM 210 CE1 PHE A 15 1.743 1.890 -3.170 1.00 0.00 C ATOM 211 CE2 PHE A 15 -0.415 1.293 -3.903 1.00 0.00 C ATOM 212 CZ PHE A 15 0.428 2.196 -3.333 1.00 0.00 C ATOM 0 H PHE A 15 3.945 -2.661 -5.513 1.00 0.00 H new ATOM 0 HA PHE A 15 3.264 -1.544 -2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.354 -1.525 -5.626 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.092 -2.328 -4.712 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.283 0.388 -3.468 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.590 -0.684 -4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.411 2.606 -2.715 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.460 1.535 -4.030 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.053 3.156 -3.010 1.00 0.00 H new ATOM 222 N CYS A 16 1.130 -3.434 -2.733 1.00 0.00 N ATOM 223 CA CYS A 16 0.457 -4.561 -2.111 1.00 0.00 C ATOM 224 C CYS A 16 -0.524 -5.154 -3.124 1.00 0.00 C ATOM 225 O CYS A 16 -1.375 -4.444 -3.659 1.00 0.00 O ATOM 226 CB CYS A 16 -0.240 -4.157 -0.810 1.00 0.00 C ATOM 227 SG CYS A 16 -0.841 -2.429 -0.767 1.00 0.00 S ATOM 0 H CYS A 16 0.538 -2.619 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 16 1.191 -5.317 -1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.085 -4.825 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.452 -4.307 0.019 1.00 0.00 H new ATOM 232 N PHE A 17 -0.373 -6.449 -3.359 1.00 0.00 N ATOM 233 CA PHE A 17 -1.236 -7.145 -4.299 1.00 0.00 C ATOM 234 C PHE A 17 -2.700 -7.065 -3.863 1.00 0.00 C ATOM 235 O PHE A 17 -3.605 -7.181 -4.688 1.00 0.00 O ATOM 236 CB PHE A 17 -0.798 -8.611 -4.306 1.00 0.00 C ATOM 237 CG PHE A 17 -0.126 -9.053 -5.608 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.874 -9.250 -6.726 1.00 0.00 C ATOM 239 CD2 PHE A 17 1.219 -9.250 -5.646 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.251 -9.661 -7.934 1.00 0.00 C ATOM 241 CE2 PHE A 17 1.843 -9.660 -6.854 1.00 0.00 C ATOM 242 CZ PHE A 17 1.094 -9.857 -7.972 1.00 0.00 C ATOM 0 H PHE A 17 0.334 -7.035 -2.915 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.154 -6.690 -5.286 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.108 -8.778 -3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.669 -9.241 -4.127 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.942 -9.094 -6.695 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.813 -9.095 -4.757 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.845 -9.818 -8.822 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.911 -9.815 -6.885 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.568 -10.169 -8.891 1.00 0.00 H new ATOM 252 N HIS A 18 -2.888 -6.866 -2.567 1.00 0.00 N ATOM 253 CA HIS A 18 -4.227 -6.768 -2.011 1.00 0.00 C ATOM 254 C HIS A 18 -4.156 -6.169 -0.605 1.00 0.00 C ATOM 255 O HIS A 18 -4.353 -6.873 0.385 1.00 0.00 O ATOM 256 CB HIS A 18 -4.928 -8.127 -2.042 1.00 0.00 C ATOM 257 CG HIS A 18 -6.421 -8.043 -2.257 1.00 0.00 C ATOM 258 ND1 HIS A 18 -7.347 -7.179 -1.753 1.00 0.00 N flip ATOM 259 CD2 HIS A 18 -7.111 -8.921 -3.077 1.00 0.00 C flip ATOM 260 CE1 HIS A 18 -8.537 -7.509 -2.237 1.00 0.00 C flip ATOM 261 NE2 HIS A 18 -8.393 -8.590 -3.058 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.135 -6.770 -1.885 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.831 -6.099 -2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.490 -8.732 -2.836 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.735 -8.645 -1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.677 -9.737 -3.636 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.467 -7.005 -2.018 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.141 -9.060 -3.567 1.00 0.00 H new ATOM 269 N GLY A 19 -3.877 -4.875 -0.560 1.00 0.00 N ATOM 270 CA GLY A 19 -3.778 -4.173 0.707 1.00 0.00 C ATOM 271 C GLY A 19 -4.107 -2.688 0.540 1.00 0.00 C ATOM 272 O GLY A 19 -4.572 -2.267 -0.518 1.00 0.00 O ATOM 0 H GLY A 19 -3.716 -4.294 -1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.461 -4.621 1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.771 -4.283 1.110 1.00 0.00 H new ATOM 276 N THR A 20 -3.854 -1.935 1.600 1.00 0.00 N ATOM 277 CA THR A 20 -4.118 -0.506 1.584 1.00 0.00 C ATOM 278 C THR A 20 -3.012 0.232 0.827 1.00 0.00 C ATOM 279 O THR A 20 -1.907 -0.287 0.674 1.00 0.00 O ATOM 280 CB THR A 20 -4.280 -0.039 3.031 1.00 0.00 C ATOM 281 OG1 THR A 20 -3.974 -1.195 3.806 1.00 0.00 O ATOM 282 CG2 THR A 20 -5.736 0.273 3.386 1.00 0.00 C ATOM 0 H THR A 20 -3.469 -2.288 2.476 1.00 0.00 H new ATOM 0 HA THR A 20 -5.041 -0.280 1.050 1.00 0.00 H new ATOM 0 HB THR A 20 -3.668 0.847 3.197 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.053 -0.980 4.759 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.795 0.600 4.424 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.108 1.064 2.735 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.343 -0.622 3.252 1.00 0.00 H new ATOM 290 N CYS A 21 -3.347 1.431 0.374 1.00 0.00 N ATOM 291 CA CYS A 21 -2.395 2.245 -0.362 1.00 0.00 C ATOM 292 C CYS A 21 -2.526 3.691 0.120 1.00 0.00 C ATOM 293 O CYS A 21 -3.620 4.140 0.457 1.00 0.00 O ATOM 294 CB CYS A 21 -2.600 2.127 -1.873 1.00 0.00 C ATOM 295 SG CYS A 21 -4.162 2.851 -2.495 1.00 0.00 S ATOM 0 H CYS A 21 -4.264 1.858 0.502 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.383 1.889 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.765 2.612 -2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.570 1.073 -2.148 1.00 0.00 H new ATOM 300 N ARG A 22 -1.394 4.380 0.139 1.00 0.00 N ATOM 301 CA ARG A 22 -1.367 5.766 0.576 1.00 0.00 C ATOM 302 C ARG A 22 -0.158 6.488 -0.023 1.00 0.00 C ATOM 303 O ARG A 22 0.982 6.095 0.213 1.00 0.00 O ATOM 304 CB ARG A 22 -1.307 5.862 2.101 1.00 0.00 C ATOM 305 CG ARG A 22 -0.375 4.796 2.681 1.00 0.00 C ATOM 306 CD ARG A 22 -0.647 4.582 4.171 1.00 0.00 C ATOM 307 NE ARG A 22 0.630 4.418 4.900 1.00 0.00 N ATOM 308 CZ ARG A 22 1.693 5.240 4.762 1.00 0.00 C ATOM 309 NH1 ARG A 22 1.509 6.441 4.247 1.00 0.00 N ATOM 310 NH2 ARG A 22 2.924 4.839 5.144 1.00 0.00 N ATOM 0 H ARG A 22 -0.488 4.004 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.285 6.241 0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.959 6.853 2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.307 5.740 2.516 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.512 3.857 2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.663 5.097 2.537 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.199 5.431 4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.272 3.700 4.312 1.00 0.00 H new ATOM 0 HE ARG A 22 0.713 3.635 5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.575 6.735 3.960 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.300 7.075 4.136 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.057 3.909 5.540 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.721 5.466 5.036 1.00 0.00 H new ATOM 320 N PHE A 23 -0.451 7.530 -0.787 1.00 0.00 N ATOM 321 CA PHE A 23 0.598 8.311 -1.421 1.00 0.00 C ATOM 322 C PHE A 23 0.717 9.694 -0.778 1.00 0.00 C ATOM 323 O PHE A 23 -0.079 10.586 -1.064 1.00 0.00 O ATOM 324 CB PHE A 23 0.206 8.477 -2.890 1.00 0.00 C ATOM 325 CG PHE A 23 1.314 9.062 -3.768 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.613 8.740 -3.528 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.000 9.907 -4.787 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.641 9.284 -4.342 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.028 10.450 -5.601 1.00 0.00 C ATOM 330 CZ PHE A 23 3.328 10.127 -5.362 1.00 0.00 C ATOM 0 H PHE A 23 -1.399 7.852 -0.981 1.00 0.00 H new ATOM 0 HA PHE A 23 1.557 7.805 -1.310 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.085 7.506 -3.290 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.670 9.122 -2.951 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.863 8.070 -2.718 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.032 10.165 -4.976 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.673 9.028 -4.151 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.778 11.120 -6.411 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.110 10.540 -5.982 1.00 0.00 H new ATOM 340 N LEU A 24 1.718 9.828 0.081 1.00 0.00 N ATOM 341 CA LEU A 24 1.952 11.087 0.766 1.00 0.00 C ATOM 342 C LEU A 24 2.379 12.147 -0.252 1.00 0.00 C ATOM 343 O LEU A 24 3.564 12.456 -0.371 1.00 0.00 O ATOM 344 CB LEU A 24 2.949 10.897 1.911 1.00 0.00 C ATOM 345 CG LEU A 24 3.174 12.112 2.814 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.002 13.090 2.719 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.443 11.679 4.258 1.00 0.00 C ATOM 0 H LEU A 24 2.376 9.085 0.318 1.00 0.00 H new ATOM 0 HA LEU A 24 1.033 11.444 1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.607 10.068 2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.908 10.603 1.486 1.00 0.00 H new ATOM 0 HG LEU A 24 4.062 12.638 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.187 13.944 3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.898 13.434 1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.085 12.590 3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.600 12.561 4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.588 11.117 4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.333 11.050 4.290 1.00 0.00 H new ATOM 359 N VAL A 25 1.391 12.673 -0.960 1.00 0.00 N ATOM 360 CA VAL A 25 1.650 13.692 -1.965 1.00 0.00 C ATOM 361 C VAL A 25 2.716 14.657 -1.442 1.00 0.00 C ATOM 362 O VAL A 25 3.676 14.967 -2.145 1.00 0.00 O ATOM 363 CB VAL A 25 0.346 14.392 -2.348 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.154 15.677 -1.539 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.298 14.676 -3.851 1.00 0.00 C ATOM 0 H VAL A 25 0.410 12.414 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 25 2.040 13.240 -2.877 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.478 13.720 -2.108 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.781 16.155 -1.831 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.122 15.437 -0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.984 16.356 -1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.640 15.174 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.134 15.319 -4.127 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.365 13.737 -4.401 1.00 0.00 H new ATOM 375 N GLN A 26 2.511 15.106 -0.212 1.00 0.00 N ATOM 376 CA GLN A 26 3.442 16.030 0.412 1.00 0.00 C ATOM 377 C GLN A 26 4.879 15.684 0.017 1.00 0.00 C ATOM 378 O GLN A 26 5.658 16.567 -0.339 1.00 0.00 O ATOM 379 CB GLN A 26 3.278 16.030 1.933 1.00 0.00 C ATOM 380 CG GLN A 26 1.874 16.490 2.333 1.00 0.00 C ATOM 381 CD GLN A 26 1.883 17.135 3.721 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.056 16.482 4.736 1.00 0.00 O ATOM 383 NE2 GLN A 26 1.687 18.451 3.706 1.00 0.00 N ATOM 0 H GLN A 26 1.714 14.847 0.369 1.00 0.00 H new ATOM 0 HA GLN A 26 3.219 17.035 0.055 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.461 15.028 2.322 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.022 16.688 2.383 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.498 17.203 1.599 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.193 15.639 2.328 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.549 18.936 2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.675 18.975 4.581 1.00 0.00 H new ATOM 392 N GLU A 27 5.187 14.398 0.091 1.00 0.00 N ATOM 393 CA GLU A 27 6.515 13.924 -0.256 1.00 0.00 C ATOM 394 C GLU A 27 6.433 12.873 -1.364 1.00 0.00 C ATOM 395 O GLU A 27 7.322 12.033 -1.496 1.00 0.00 O ATOM 396 CB GLU A 27 7.237 13.369 0.974 1.00 0.00 C ATOM 397 CG GLU A 27 8.074 14.454 1.655 1.00 0.00 C ATOM 398 CD GLU A 27 9.274 13.845 2.382 1.00 0.00 C ATOM 399 OE1 GLU A 27 8.984 13.158 3.435 1.00 0.00 O ATOM 400 OE2 GLU A 27 10.421 14.031 1.949 1.00 0.00 O ATOM 0 H GLU A 27 4.538 13.669 0.387 1.00 0.00 H new ATOM 0 HA GLU A 27 7.095 14.769 -0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.508 12.971 1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.880 12.540 0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.421 15.171 0.911 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.455 15.004 2.364 1.00 0.00 H new ATOM 407 N ASP A 28 5.357 12.954 -2.133 1.00 0.00 N ATOM 408 CA ASP A 28 5.147 12.020 -3.226 1.00 0.00 C ATOM 409 C ASP A 28 5.847 10.699 -2.904 1.00 0.00 C ATOM 410 O ASP A 28 6.538 10.135 -3.752 1.00 0.00 O ATOM 411 CB ASP A 28 5.732 12.560 -4.532 1.00 0.00 C ATOM 412 CG ASP A 28 7.252 12.439 -4.658 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.943 12.040 -3.707 1.00 0.00 O ATOM 414 OD2 ASP A 28 7.734 12.779 -5.806 1.00 0.00 O ATOM 0 H ASP A 28 4.622 13.652 -2.021 1.00 0.00 H new ATOM 0 HA ASP A 28 4.073 11.876 -3.345 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.270 12.031 -5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.457 13.610 -4.629 1.00 0.00 H new ATOM 419 N LYS A 29 5.645 10.242 -1.677 1.00 0.00 N ATOM 420 CA LYS A 29 6.248 8.997 -1.233 1.00 0.00 C ATOM 421 C LYS A 29 5.190 7.891 -1.242 1.00 0.00 C ATOM 422 O LYS A 29 4.303 7.870 -0.391 1.00 0.00 O ATOM 423 CB LYS A 29 6.928 9.186 0.125 1.00 0.00 C ATOM 424 CG LYS A 29 8.323 9.793 -0.041 1.00 0.00 C ATOM 425 CD LYS A 29 9.410 8.746 0.215 1.00 0.00 C ATOM 426 CE LYS A 29 10.100 8.991 1.559 1.00 0.00 C ATOM 427 NZ LYS A 29 9.627 8.018 2.568 1.00 0.00 N ATOM 0 H LYS A 29 5.072 10.712 -0.976 1.00 0.00 H new ATOM 0 HA LYS A 29 7.037 8.690 -1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.318 9.834 0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.004 8.226 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.431 10.196 -1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.446 10.627 0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.970 7.749 0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.147 8.778 -0.588 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.180 8.906 1.441 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.896 10.006 1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.105 8.198 3.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.599 8.119 2.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.844 7.053 2.248 1.00 0.00 H new ATOM 440 N PRO A 30 5.325 6.976 -2.239 1.00 0.00 N ATOM 441 CA PRO A 30 4.392 5.870 -2.370 1.00 0.00 C ATOM 442 C PRO A 30 4.655 4.802 -1.307 1.00 0.00 C ATOM 443 O PRO A 30 5.748 4.240 -1.244 1.00 0.00 O ATOM 444 CB PRO A 30 4.586 5.358 -3.788 1.00 0.00 C ATOM 445 CG PRO A 30 5.937 5.888 -4.242 1.00 0.00 C ATOM 446 CD PRO A 30 6.365 6.971 -3.264 1.00 0.00 C ATOM 0 HA PRO A 30 3.357 6.171 -2.208 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.564 4.269 -3.816 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.789 5.710 -4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.673 5.085 -4.268 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.869 6.291 -5.252 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.343 6.753 -2.835 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.441 7.941 -3.756 1.00 0.00 H new ATOM 454 N ALA A 31 3.635 4.552 -0.499 1.00 0.00 N ATOM 455 CA ALA A 31 3.743 3.561 0.558 1.00 0.00 C ATOM 456 C ALA A 31 2.377 2.910 0.782 1.00 0.00 C ATOM 457 O ALA A 31 1.419 3.582 1.162 1.00 0.00 O ATOM 458 CB ALA A 31 4.288 4.223 1.826 1.00 0.00 C ATOM 0 H ALA A 31 2.730 5.019 -0.555 1.00 0.00 H new ATOM 0 HA ALA A 31 4.442 2.774 0.275 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.369 3.479 2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.272 4.645 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.611 5.017 2.141 1.00 0.00 H new ATOM 464 N CYS A 32 2.330 1.609 0.536 1.00 0.00 N ATOM 465 CA CYS A 32 1.096 0.859 0.705 1.00 0.00 C ATOM 466 C CYS A 32 1.220 0.012 1.973 1.00 0.00 C ATOM 467 O CYS A 32 2.271 -0.006 2.612 1.00 0.00 O ATOM 468 CB CYS A 32 0.780 0.004 -0.524 1.00 0.00 C ATOM 469 SG CYS A 32 1.262 -1.755 -0.380 1.00 0.00 S ATOM 0 H CYS A 32 3.126 1.055 0.221 1.00 0.00 H new ATOM 0 HA CYS A 32 0.259 1.549 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.291 0.058 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.285 0.435 -1.388 1.00 0.00 H new ATOM 474 N VAL A 33 0.132 -0.670 2.299 1.00 0.00 N ATOM 475 CA VAL A 33 0.105 -1.518 3.479 1.00 0.00 C ATOM 476 C VAL A 33 -0.661 -2.803 3.161 1.00 0.00 C ATOM 477 O VAL A 33 -1.518 -2.818 2.277 1.00 0.00 O ATOM 478 CB VAL A 33 -0.484 -0.748 4.663 1.00 0.00 C ATOM 479 CG1 VAL A 33 -0.815 -1.692 5.820 1.00 0.00 C ATOM 480 CG2 VAL A 33 0.462 0.366 5.117 1.00 0.00 C ATOM 0 H VAL A 33 -0.738 -0.653 1.766 1.00 0.00 H new ATOM 0 HA VAL A 33 1.116 -1.805 3.766 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.414 -0.284 4.333 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.232 -1.120 6.649 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.542 -2.433 5.488 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.093 -2.197 6.149 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.020 0.898 5.959 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.415 -0.067 5.421 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.626 1.062 4.294 1.00 0.00 H new ATOM 490 N CYS A 34 -0.327 -3.851 3.898 1.00 0.00 N ATOM 491 CA CYS A 34 -0.974 -5.139 3.707 1.00 0.00 C ATOM 492 C CYS A 34 -2.390 -5.055 4.279 1.00 0.00 C ATOM 493 O CYS A 34 -2.719 -4.112 4.995 1.00 0.00 O ATOM 494 CB CYS A 34 -0.168 -6.276 4.339 1.00 0.00 C ATOM 495 SG CYS A 34 -0.716 -7.958 3.869 1.00 0.00 S ATOM 0 H CYS A 34 0.384 -3.835 4.629 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.027 -5.368 2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.879 -6.159 4.060 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.221 -6.181 5.424 1.00 0.00 H new ATOM 500 N HIS A 35 -3.190 -6.056 3.940 1.00 0.00 N ATOM 501 CA HIS A 35 -4.563 -6.108 4.411 1.00 0.00 C ATOM 502 C HIS A 35 -4.767 -7.360 5.265 1.00 0.00 C ATOM 503 O HIS A 35 -4.991 -8.448 4.735 1.00 0.00 O ATOM 504 CB HIS A 35 -5.543 -6.024 3.239 1.00 0.00 C ATOM 505 CG HIS A 35 -6.296 -4.717 3.160 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.261 -4.465 2.200 1.00 0.00 N ATOM 507 CD2 HIS A 35 -6.218 -3.595 3.931 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.734 -3.242 2.393 1.00 0.00 C ATOM 509 NE2 HIS A 35 -7.086 -2.705 3.467 1.00 0.00 N ATOM 0 H HIS A 35 -2.913 -6.837 3.345 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.767 -5.243 5.043 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.994 -6.172 2.309 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.261 -6.841 3.320 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.558 -5.111 1.468 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.561 -3.454 4.776 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.498 -2.756 1.804 1.00 0.00 H new ATOM 517 N SER A 36 -4.680 -7.167 6.573 1.00 0.00 N ATOM 518 CA SER A 36 -4.852 -8.268 7.505 1.00 0.00 C ATOM 519 C SER A 36 -5.910 -9.239 6.980 1.00 0.00 C ATOM 520 O SER A 36 -7.038 -8.840 6.696 1.00 0.00 O ATOM 521 CB SER A 36 -5.243 -7.758 8.894 1.00 0.00 C ATOM 522 OG SER A 36 -6.054 -8.694 9.598 1.00 0.00 O ATOM 0 H SER A 36 -4.493 -6.264 7.009 1.00 0.00 H new ATOM 0 HA SER A 36 -3.900 -8.792 7.594 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.342 -7.553 9.472 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.780 -6.815 8.796 1.00 0.00 H new ATOM 0 HG SER A 36 -6.281 -8.332 10.480 1.00 0.00 H new ATOM 528 N GLY A 37 -5.508 -10.496 6.865 1.00 0.00 N ATOM 529 CA GLY A 37 -6.408 -11.528 6.377 1.00 0.00 C ATOM 530 C GLY A 37 -5.771 -12.312 5.228 1.00 0.00 C ATOM 531 O GLY A 37 -6.387 -13.223 4.678 1.00 0.00 O ATOM 0 H GLY A 37 -4.571 -10.824 7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.662 -12.209 7.190 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.339 -11.073 6.040 1.00 0.00 H new ATOM 535 N TYR A 38 -4.547 -11.928 4.898 1.00 0.00 N ATOM 536 CA TYR A 38 -3.820 -12.583 3.824 1.00 0.00 C ATOM 537 C TYR A 38 -2.590 -13.318 4.362 1.00 0.00 C ATOM 538 O TYR A 38 -2.444 -13.487 5.572 1.00 0.00 O ATOM 539 CB TYR A 38 -3.363 -11.468 2.883 1.00 0.00 C ATOM 540 CG TYR A 38 -4.492 -10.850 2.054 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.261 -11.648 1.233 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.740 -9.495 2.129 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.324 -11.067 0.454 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.801 -8.913 1.350 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.541 -9.728 0.551 1.00 0.00 C ATOM 546 OH TYR A 38 -7.545 -9.179 -0.185 1.00 0.00 O ATOM 0 H TYR A 38 -4.040 -11.171 5.356 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.452 -13.318 3.325 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.886 -10.683 3.471 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.605 -11.865 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.066 -12.709 1.174 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.138 -8.871 2.772 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.935 -11.680 -0.192 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.005 -7.854 1.399 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.448 -8.204 -0.195 1.00 0.00 H new ATOM 556 N VAL A 39 -1.738 -13.733 3.437 1.00 0.00 N ATOM 557 CA VAL A 39 -0.525 -14.445 3.803 1.00 0.00 C ATOM 558 C VAL A 39 0.666 -13.825 3.070 1.00 0.00 C ATOM 559 O VAL A 39 1.493 -13.150 3.681 1.00 0.00 O ATOM 560 CB VAL A 39 -0.690 -15.940 3.519 1.00 0.00 C ATOM 561 CG1 VAL A 39 0.241 -16.771 4.405 1.00 0.00 C ATOM 562 CG2 VAL A 39 -2.146 -16.374 3.695 1.00 0.00 C ATOM 0 H VAL A 39 -1.863 -13.590 2.435 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.334 -14.350 4.872 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.411 -16.117 2.480 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.105 -17.830 4.184 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.276 -16.490 4.210 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.007 -16.586 5.453 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.235 -17.440 3.487 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.464 -16.176 4.719 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.778 -15.816 3.005 1.00 0.00 H new ATOM 572 N GLY A 40 0.716 -14.076 1.770 1.00 0.00 N ATOM 573 CA GLY A 40 1.792 -13.551 0.948 1.00 0.00 C ATOM 574 C GLY A 40 2.264 -12.190 1.463 1.00 0.00 C ATOM 575 O GLY A 40 1.473 -11.423 2.011 1.00 0.00 O ATOM 0 H GLY A 40 0.028 -14.636 1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.627 -14.252 0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.453 -13.455 -0.083 1.00 0.00 H new ATOM 579 N ALA A 41 3.548 -11.932 1.270 1.00 0.00 N ATOM 580 CA ALA A 41 4.134 -10.677 1.709 1.00 0.00 C ATOM 581 C ALA A 41 3.301 -9.514 1.168 1.00 0.00 C ATOM 582 O ALA A 41 2.723 -8.747 1.938 1.00 0.00 O ATOM 583 CB ALA A 41 5.593 -10.608 1.257 1.00 0.00 C ATOM 0 H ALA A 41 4.200 -12.571 0.815 1.00 0.00 H new ATOM 0 HA ALA A 41 4.127 -10.610 2.797 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.032 -9.666 1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.148 -11.439 1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.640 -10.669 0.170 1.00 0.00 H new ATOM 589 N ARG A 42 3.263 -9.418 -0.153 1.00 0.00 N ATOM 590 CA ARG A 42 2.510 -8.362 -0.806 1.00 0.00 C ATOM 591 C ARG A 42 1.024 -8.478 -0.461 1.00 0.00 C ATOM 592 O ARG A 42 0.270 -7.518 -0.615 1.00 0.00 O ATOM 593 CB ARG A 42 2.680 -8.421 -2.325 1.00 0.00 C ATOM 594 CG ARG A 42 3.084 -7.057 -2.887 1.00 0.00 C ATOM 595 CD ARG A 42 4.036 -7.211 -4.073 1.00 0.00 C ATOM 596 NE ARG A 42 5.432 -7.321 -3.592 1.00 0.00 N ATOM 597 CZ ARG A 42 6.008 -6.448 -2.739 1.00 0.00 C ATOM 598 NH1 ARG A 42 5.888 -5.153 -2.970 1.00 0.00 N ATOM 599 NH2 ARG A 42 6.699 -6.891 -1.667 1.00 0.00 N ATOM 0 H ARG A 42 3.742 -10.055 -0.789 1.00 0.00 H new ATOM 0 HA ARG A 42 2.897 -7.409 -0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.437 -9.162 -2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.747 -8.746 -2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.194 -6.511 -3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.563 -6.466 -2.106 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.771 -8.097 -4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.939 -6.355 -4.741 1.00 0.00 H new ATOM 0 HE ARG A 42 5.993 -8.105 -3.926 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.366 -4.826 -3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.317 -4.480 -2.335 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.789 -7.893 -1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.131 -6.224 -1.028 1.00 0.00 H new ATOM 609 N CYS A 43 0.647 -9.661 -0.002 1.00 0.00 N ATOM 610 CA CYS A 43 -0.736 -9.917 0.366 1.00 0.00 C ATOM 611 C CYS A 43 -1.485 -10.389 -0.881 1.00 0.00 C ATOM 612 O CYS A 43 -2.606 -9.954 -1.139 1.00 0.00 O ATOM 613 CB CYS A 43 -1.391 -8.683 0.993 1.00 0.00 C ATOM 614 SG CYS A 43 -0.308 -7.727 2.116 1.00 0.00 S ATOM 0 H CYS A 43 1.275 -10.455 0.124 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.775 -10.695 1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.733 -8.025 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.275 -9.000 1.546 1.00 0.00 H new ATOM 619 N GLU A 44 -0.837 -11.275 -1.623 1.00 0.00 N ATOM 620 CA GLU A 44 -1.428 -11.812 -2.836 1.00 0.00 C ATOM 621 C GLU A 44 -2.277 -13.042 -2.514 1.00 0.00 C ATOM 622 O GLU A 44 -3.322 -13.258 -3.126 1.00 0.00 O ATOM 623 CB GLU A 44 -0.350 -12.144 -3.870 1.00 0.00 C ATOM 624 CG GLU A 44 -0.958 -12.827 -5.097 1.00 0.00 C ATOM 625 CD GLU A 44 -1.631 -11.805 -6.017 1.00 0.00 C ATOM 626 OE1 GLU A 44 -2.349 -10.920 -5.415 1.00 0.00 O ATOM 627 OE2 GLU A 44 -1.464 -11.872 -7.243 1.00 0.00 O ATOM 0 H GLU A 44 0.093 -11.635 -1.407 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.078 -11.051 -3.268 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.161 -11.230 -4.174 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.401 -12.795 -3.422 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.180 -13.358 -5.645 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.688 -13.571 -4.779 1.00 0.00 H new ATOM 634 N HIS A 45 -1.795 -13.819 -1.554 1.00 0.00 N ATOM 635 CA HIS A 45 -2.497 -15.023 -1.143 1.00 0.00 C ATOM 636 C HIS A 45 -3.405 -14.707 0.047 1.00 0.00 C ATOM 637 O HIS A 45 -3.186 -13.726 0.756 1.00 0.00 O ATOM 638 CB HIS A 45 -1.509 -16.155 -0.852 1.00 0.00 C ATOM 639 CG HIS A 45 -1.225 -17.043 -2.038 1.00 0.00 C ATOM 640 ND1 HIS A 45 -2.225 -17.559 -2.845 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.046 -17.501 -2.548 1.00 0.00 C ATOM 642 CE1 HIS A 45 -1.661 -18.294 -3.793 1.00 0.00 C ATOM 643 NE2 HIS A 45 -0.310 -18.257 -3.607 1.00 0.00 N ATOM 0 H HIS A 45 -0.927 -13.638 -1.050 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.132 -15.374 -1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.571 -15.724 -0.502 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.902 -16.766 -0.040 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.937 -17.285 -2.156 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.180 -18.828 -4.575 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.383 -18.732 -4.186 1.00 0.00 H new ATOM 651 N ALA A 46 -4.405 -15.557 0.230 1.00 0.00 N ATOM 652 CA ALA A 46 -5.346 -15.380 1.322 1.00 0.00 C ATOM 653 C ALA A 46 -5.363 -16.645 2.185 1.00 0.00 C ATOM 654 O ALA A 46 -5.860 -17.686 1.758 1.00 0.00 O ATOM 655 CB ALA A 46 -6.727 -15.043 0.756 1.00 0.00 C ATOM 0 H ALA A 46 -4.584 -16.370 -0.360 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.043 -14.549 1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -7.433 -14.910 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.667 -14.123 0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.065 -15.856 0.114 1.00 0.00 H new ATOM 661 N ASP A 47 -4.814 -16.511 3.383 1.00 0.00 N ATOM 662 CA ASP A 47 -4.760 -17.629 4.309 1.00 0.00 C ATOM 663 C ASP A 47 -4.077 -18.817 3.629 1.00 0.00 C ATOM 664 O ASP A 47 -3.864 -18.806 2.417 1.00 0.00 O ATOM 665 CB ASP A 47 -6.165 -18.068 4.726 1.00 0.00 C ATOM 666 CG ASP A 47 -6.243 -19.445 5.389 1.00 0.00 C ATOM 667 OD1 ASP A 47 -5.542 -19.573 6.464 1.00 0.00 O ATOM 668 OD2 ASP A 47 -6.938 -20.349 4.903 1.00 0.00 O ATOM 0 H ASP A 47 -4.403 -15.646 3.734 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.205 -17.309 5.191 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.572 -17.327 5.414 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.805 -18.069 3.844 1.00 0.00 H new