USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 426 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 43 SER OG : rot -80:sc= 1.23 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 1 USER MOD Set 2.1: A 8 GLN : amide:sc= 1.09 K(o=1,f=-3.9!) USER MOD Set 2.2: A 10 HIS : no HE2:sc= -0.0898 K(o=1,f=-3.9) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.133 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.378 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl -179:sc= 0 (180deg=-0.00038) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.26 (180deg=1.02) USER MOD Single : A 14 CYS SG : rot 180:sc= -0.0279 USER MOD Single : A 16 CYS SG : rot -162:sc= 0.516 USER MOD Single : A 17 CYS SG : rot -33:sc= 0.0652 USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= 1.19 (180deg=0.421) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 38:sc= 0.663 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 81:sc= 1.23 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= 1.19 K(o=1.2,f=-0.062) USER MOD Single : A 46 SER OG : rot 3:sc= 1.17 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 1.1 K(o=1.1,f=-0.031) USER MOD Single : A 56 GLN : amide:sc= 1.2 K(o=1.2,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.207 5.324 6.688 1.00 0.00 N ATOM 2 CA GLY A 1 13.021 4.746 6.041 1.00 0.00 C ATOM 3 C GLY A 1 12.192 5.823 5.356 1.00 0.00 C ATOM 4 O GLY A 1 12.503 7.004 5.481 1.00 0.00 O ATOM 0 H1 GLY A 1 15.065 4.979 6.212 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.167 6.361 6.622 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.229 5.041 7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.329 3.999 5.309 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.412 4.231 6.784 1.00 0.00 H new ATOM 8 N SER A 2 11.153 5.398 4.634 1.00 0.00 N ATOM 9 CA SER A 2 10.275 6.188 3.776 1.00 0.00 C ATOM 10 C SER A 2 11.057 7.167 2.884 1.00 0.00 C ATOM 11 O SER A 2 10.700 8.338 2.743 1.00 0.00 O ATOM 12 CB SER A 2 9.145 6.830 4.598 1.00 0.00 C ATOM 13 OG SER A 2 8.012 7.114 3.784 1.00 0.00 O ATOM 0 H SER A 2 10.885 4.414 4.636 1.00 0.00 H new ATOM 0 HA SER A 2 9.786 5.519 3.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.855 6.160 5.408 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.505 7.750 5.059 1.00 0.00 H new ATOM 0 HG SER A 2 7.309 7.520 4.333 1.00 0.00 H new ATOM 19 N HIS A 3 12.089 6.654 2.207 1.00 0.00 N ATOM 20 CA HIS A 3 12.792 7.362 1.145 1.00 0.00 C ATOM 21 C HIS A 3 12.935 6.407 -0.038 1.00 0.00 C ATOM 22 O HIS A 3 12.124 6.456 -0.964 1.00 0.00 O ATOM 23 CB HIS A 3 14.125 7.926 1.666 1.00 0.00 C ATOM 24 CG HIS A 3 14.931 8.610 0.588 1.00 0.00 C ATOM 25 ND1 HIS A 3 16.096 8.142 0.018 1.00 0.00 N ATOM 26 CD2 HIS A 3 14.610 9.790 -0.029 1.00 0.00 C ATOM 27 CE1 HIS A 3 16.464 9.028 -0.925 1.00 0.00 C ATOM 28 NE2 HIS A 3 15.590 10.043 -0.990 1.00 0.00 N ATOM 0 H HIS A 3 12.461 5.722 2.388 1.00 0.00 H new ATOM 0 HA HIS A 3 12.233 8.233 0.803 1.00 0.00 H new ATOM 0 HB2 HIS A 3 13.925 8.635 2.469 1.00 0.00 H new ATOM 0 HB3 HIS A 3 14.714 7.116 2.095 1.00 0.00 H new ATOM 0 HD2 HIS A 3 13.754 10.412 0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 3 17.343 8.935 -1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 3 15.633 10.844 -1.620 1.00 0.00 H new ATOM 36 N MET A 4 13.908 5.498 0.048 1.00 0.00 N ATOM 37 CA MET A 4 14.203 4.397 -0.856 1.00 0.00 C ATOM 38 C MET A 4 14.786 3.278 0.028 1.00 0.00 C ATOM 39 O MET A 4 14.944 3.495 1.232 1.00 0.00 O ATOM 40 CB MET A 4 15.198 4.888 -1.927 1.00 0.00 C ATOM 41 CG MET A 4 15.143 4.071 -3.225 1.00 0.00 C ATOM 42 SD MET A 4 16.516 4.372 -4.372 1.00 0.00 S ATOM 43 CE MET A 4 16.223 6.101 -4.829 1.00 0.00 C ATOM 0 H MET A 4 14.567 5.521 0.826 1.00 0.00 H new ATOM 0 HA MET A 4 13.328 4.025 -1.390 1.00 0.00 H new ATOM 0 HB2 MET A 4 14.990 5.933 -2.155 1.00 0.00 H new ATOM 0 HB3 MET A 4 16.209 4.845 -1.521 1.00 0.00 H new ATOM 0 HG2 MET A 4 15.126 3.011 -2.970 1.00 0.00 H new ATOM 0 HG3 MET A 4 14.206 4.291 -3.737 1.00 0.00 H new ATOM 0 HE1 MET A 4 16.980 6.421 -5.545 1.00 0.00 H new ATOM 0 HE2 MET A 4 15.235 6.196 -5.279 1.00 0.00 H new ATOM 0 HE3 MET A 4 16.278 6.727 -3.938 1.00 0.00 H new ATOM 53 N ALA A 5 15.129 2.120 -0.555 1.00 0.00 N ATOM 54 CA ALA A 5 15.566 0.911 0.145 1.00 0.00 C ATOM 55 C ALA A 5 14.525 0.479 1.186 1.00 0.00 C ATOM 56 O ALA A 5 14.751 0.550 2.392 1.00 0.00 O ATOM 57 CB ALA A 5 16.981 1.086 0.713 1.00 0.00 C ATOM 0 H ALA A 5 15.107 1.999 -1.568 1.00 0.00 H new ATOM 0 HA ALA A 5 15.635 0.089 -0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 5 17.282 0.174 1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 5 17.677 1.290 -0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 5 16.991 1.919 1.416 1.00 0.00 H new ATOM 63 N GLU A 6 13.372 0.028 0.686 1.00 0.00 N ATOM 64 CA GLU A 6 12.208 -0.391 1.458 1.00 0.00 C ATOM 65 C GLU A 6 11.650 -1.664 0.808 1.00 0.00 C ATOM 66 O GLU A 6 11.879 -1.862 -0.392 1.00 0.00 O ATOM 67 CB GLU A 6 11.158 0.736 1.422 1.00 0.00 C ATOM 68 CG GLU A 6 11.536 1.965 2.265 1.00 0.00 C ATOM 69 CD GLU A 6 11.488 1.740 3.782 1.00 0.00 C ATOM 70 OE1 GLU A 6 11.317 0.585 4.227 1.00 0.00 O ATOM 71 OE2 GLU A 6 11.605 2.765 4.492 1.00 0.00 O ATOM 0 H GLU A 6 13.221 -0.058 -0.319 1.00 0.00 H new ATOM 0 HA GLU A 6 12.471 -0.592 2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.009 1.048 0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.205 0.343 1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 6 12.542 2.282 1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.863 2.784 2.011 1.00 0.00 H new ATOM 78 N PRO A 7 10.909 -2.519 1.542 1.00 0.00 N ATOM 79 CA PRO A 7 10.385 -3.780 1.027 1.00 0.00 C ATOM 80 C PRO A 7 9.199 -3.529 0.086 1.00 0.00 C ATOM 81 O PRO A 7 8.048 -3.765 0.434 1.00 0.00 O ATOM 82 CB PRO A 7 10.046 -4.614 2.270 1.00 0.00 C ATOM 83 CG PRO A 7 9.678 -3.564 3.316 1.00 0.00 C ATOM 84 CD PRO A 7 10.574 -2.376 2.956 1.00 0.00 C ATOM 0 HA PRO A 7 11.099 -4.325 0.409 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.219 -5.298 2.081 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.894 -5.219 2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.622 -3.300 3.266 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.870 -3.920 4.328 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.059 -1.433 3.139 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.475 -2.371 3.569 1.00 0.00 H new ATOM 92 N GLN A 8 9.499 -3.059 -1.129 1.00 0.00 N ATOM 93 CA GLN A 8 8.560 -2.783 -2.202 1.00 0.00 C ATOM 94 C GLN A 8 7.465 -1.801 -1.748 1.00 0.00 C ATOM 95 O GLN A 8 6.267 -2.080 -1.753 1.00 0.00 O ATOM 96 CB GLN A 8 8.114 -4.114 -2.833 1.00 0.00 C ATOM 97 CG GLN A 8 7.287 -3.878 -4.099 1.00 0.00 C ATOM 98 CD GLN A 8 7.113 -5.089 -5.005 1.00 0.00 C ATOM 99 OE1 GLN A 8 7.620 -6.182 -4.764 1.00 0.00 O ATOM 100 NE2 GLN A 8 6.384 -4.885 -6.094 1.00 0.00 N ATOM 0 H GLN A 8 10.461 -2.852 -1.397 1.00 0.00 H new ATOM 0 HA GLN A 8 9.026 -2.235 -3.021 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.990 -4.716 -3.075 1.00 0.00 H new ATOM 0 HB3 GLN A 8 7.526 -4.682 -2.112 1.00 0.00 H new ATOM 0 HG2 GLN A 8 6.300 -3.521 -3.805 1.00 0.00 H new ATOM 0 HG3 GLN A 8 7.756 -3.080 -4.675 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.975 -3.967 -6.269 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.233 -5.646 -6.756 1.00 0.00 H new ATOM 109 N ARG A 9 7.922 -0.593 -1.399 1.00 0.00 N ATOM 110 CA ARG A 9 7.126 0.614 -1.205 1.00 0.00 C ATOM 111 C ARG A 9 6.212 0.857 -2.399 1.00 0.00 C ATOM 112 O ARG A 9 6.674 1.233 -3.475 1.00 0.00 O ATOM 113 CB ARG A 9 8.076 1.788 -0.943 1.00 0.00 C ATOM 114 CG ARG A 9 7.391 3.085 -0.506 1.00 0.00 C ATOM 115 CD ARG A 9 7.996 3.602 0.807 1.00 0.00 C ATOM 116 NE ARG A 9 7.831 5.048 1.004 1.00 0.00 N ATOM 117 CZ ARG A 9 8.659 5.986 0.524 1.00 0.00 C ATOM 118 NH1 ARG A 9 9.541 5.677 -0.430 1.00 0.00 N ATOM 119 NH2 ARG A 9 8.628 7.209 1.042 1.00 0.00 N ATOM 0 H ARG A 9 8.915 -0.427 -1.236 1.00 0.00 H new ATOM 0 HA ARG A 9 6.471 0.500 -0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.790 1.494 -0.174 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.647 1.984 -1.850 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.500 3.840 -1.285 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.323 2.912 -0.377 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.534 3.075 1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.059 3.360 0.827 1.00 0.00 H new ATOM 0 HE ARG A 9 7.026 5.362 1.547 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.585 4.725 -0.795 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.170 6.393 -0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.978 7.426 1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.254 7.930 0.684 1.00 0.00 H new ATOM 133 N HIS A 10 4.918 0.637 -2.191 1.00 0.00 N ATOM 134 CA HIS A 10 3.866 0.814 -3.187 1.00 0.00 C ATOM 135 C HIS A 10 2.772 1.741 -2.646 1.00 0.00 C ATOM 136 O HIS A 10 2.699 2.009 -1.448 1.00 0.00 O ATOM 137 CB HIS A 10 3.309 -0.549 -3.613 1.00 0.00 C ATOM 138 CG HIS A 10 3.984 -1.147 -4.826 1.00 0.00 C ATOM 139 ND1 HIS A 10 3.346 -1.517 -5.991 1.00 0.00 N ATOM 140 CD2 HIS A 10 5.312 -1.451 -4.970 1.00 0.00 C ATOM 141 CE1 HIS A 10 4.268 -2.048 -6.810 1.00 0.00 C ATOM 142 NE2 HIS A 10 5.477 -2.048 -6.228 1.00 0.00 N ATOM 0 H HIS A 10 4.559 0.319 -1.291 1.00 0.00 H new ATOM 0 HA HIS A 10 4.284 1.289 -4.075 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.405 -1.244 -2.779 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.244 -0.444 -3.819 1.00 0.00 H new ATOM 0 HD1 HIS A 10 2.352 -1.407 -6.194 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.091 -1.265 -4.246 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.064 -2.424 -7.802 1.00 0.00 H new ATOM 150 N LYS A 11 1.898 2.213 -3.543 1.00 0.00 N ATOM 151 CA LYS A 11 0.685 2.952 -3.213 1.00 0.00 C ATOM 152 C LYS A 11 -0.482 2.232 -3.876 1.00 0.00 C ATOM 153 O LYS A 11 -0.805 2.510 -5.030 1.00 0.00 O ATOM 154 CB LYS A 11 0.787 4.428 -3.631 1.00 0.00 C ATOM 155 CG LYS A 11 1.713 5.249 -2.712 1.00 0.00 C ATOM 156 CD LYS A 11 2.973 5.779 -3.412 1.00 0.00 C ATOM 157 CE LYS A 11 2.687 6.823 -4.503 1.00 0.00 C ATOM 158 NZ LYS A 11 2.048 8.048 -3.973 1.00 0.00 N ATOM 0 H LYS A 11 2.024 2.085 -4.547 1.00 0.00 H new ATOM 0 HA LYS A 11 0.532 2.974 -2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.156 4.486 -4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.209 4.872 -3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.153 6.092 -2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.012 4.629 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.633 6.220 -2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.509 4.941 -3.857 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.621 7.091 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.041 6.381 -5.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.986 8.762 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.092 7.821 -3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.616 8.423 -3.187 1.00 0.00 H new ATOM 172 N ILE A 12 -1.078 1.268 -3.171 1.00 0.00 N ATOM 173 CA ILE A 12 -2.270 0.586 -3.652 1.00 0.00 C ATOM 174 C ILE A 12 -3.447 1.522 -3.380 1.00 0.00 C ATOM 175 O ILE A 12 -4.002 1.546 -2.288 1.00 0.00 O ATOM 176 CB ILE A 12 -2.485 -0.802 -3.008 1.00 0.00 C ATOM 177 CG1 ILE A 12 -1.230 -1.699 -3.065 1.00 0.00 C ATOM 178 CG2 ILE A 12 -3.697 -1.447 -3.716 1.00 0.00 C ATOM 179 CD1 ILE A 12 -1.425 -3.013 -2.326 1.00 0.00 C ATOM 0 H ILE A 12 -0.749 0.945 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.166 0.376 -4.716 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.681 -0.685 -1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.980 -1.904 -4.106 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.384 -1.164 -2.633 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.885 -2.433 -3.290 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.576 -0.818 -3.577 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.486 -1.546 -4.781 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.514 -3.608 -2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.648 -2.812 -1.278 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.253 -3.563 -2.774 1.00 0.00 H new ATOM 191 N LEU A 13 -3.832 2.322 -4.364 1.00 0.00 N ATOM 192 CA LEU A 13 -5.048 3.103 -4.294 1.00 0.00 C ATOM 193 C LEU A 13 -6.251 2.166 -4.339 1.00 0.00 C ATOM 194 O LEU A 13 -6.594 1.644 -5.398 1.00 0.00 O ATOM 195 CB LEU A 13 -5.047 4.179 -5.380 1.00 0.00 C ATOM 196 CG LEU A 13 -6.087 5.277 -5.082 1.00 0.00 C ATOM 197 CD1 LEU A 13 -5.535 6.597 -5.616 1.00 0.00 C ATOM 198 CD2 LEU A 13 -7.462 4.993 -5.703 1.00 0.00 C ATOM 0 H LEU A 13 -3.308 2.444 -5.230 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.111 3.643 -3.349 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.055 4.625 -5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.263 3.723 -6.346 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.247 5.314 -4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.250 7.396 -5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.592 6.824 -5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.369 6.514 -6.690 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.147 5.804 -5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.364 4.919 -6.786 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.852 4.055 -5.309 1.00 0.00 H new ATOM 210 N CYS A 14 -6.866 1.945 -3.176 1.00 0.00 N ATOM 211 CA CYS A 14 -8.136 1.250 -3.050 1.00 0.00 C ATOM 212 C CYS A 14 -9.240 2.280 -2.769 1.00 0.00 C ATOM 213 O CYS A 14 -8.974 3.484 -2.675 1.00 0.00 O ATOM 214 CB CYS A 14 -8.010 0.172 -1.963 1.00 0.00 C ATOM 215 SG CYS A 14 -9.202 -1.166 -2.258 1.00 0.00 S ATOM 0 H CYS A 14 -6.483 2.252 -2.282 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.408 0.737 -3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.997 -0.230 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.185 0.614 -0.982 1.00 0.00 H new ATOM 0 HG CYS A 14 -9.079 -2.069 -1.331 1.00 0.00 H new ATOM 221 N VAL A 15 -10.487 1.818 -2.643 1.00 0.00 N ATOM 222 CA VAL A 15 -11.638 2.687 -2.435 1.00 0.00 C ATOM 223 C VAL A 15 -12.539 2.147 -1.327 1.00 0.00 C ATOM 224 O VAL A 15 -12.567 0.948 -1.040 1.00 0.00 O ATOM 225 CB VAL A 15 -12.415 2.940 -3.744 1.00 0.00 C ATOM 226 CG1 VAL A 15 -11.580 3.763 -4.735 1.00 0.00 C ATOM 227 CG2 VAL A 15 -12.890 1.639 -4.411 1.00 0.00 C ATOM 0 H VAL A 15 -10.723 0.826 -2.683 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.263 3.657 -2.108 1.00 0.00 H new ATOM 0 HB VAL A 15 -13.302 3.510 -3.466 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -12.154 3.925 -5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -11.329 4.725 -4.288 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.663 3.224 -4.974 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.431 1.876 -5.327 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.028 1.016 -4.649 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.549 1.101 -3.730 1.00 0.00 H new ATOM 237 N CYS A 16 -13.266 3.071 -0.700 1.00 0.00 N ATOM 238 CA CYS A 16 -14.208 2.813 0.366 1.00 0.00 C ATOM 239 C CYS A 16 -15.470 2.169 -0.203 1.00 0.00 C ATOM 240 O CYS A 16 -16.227 2.809 -0.925 1.00 0.00 O ATOM 241 CB CYS A 16 -14.544 4.136 1.052 1.00 0.00 C ATOM 242 SG CYS A 16 -15.621 3.865 2.473 1.00 0.00 S ATOM 0 H CYS A 16 -13.205 4.061 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 16 -13.773 2.128 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -13.626 4.627 1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -15.031 4.805 0.343 1.00 0.00 H new ATOM 0 HG CYS A 16 -16.200 4.983 2.798 1.00 0.00 H new ATOM 247 N CYS A 17 -15.735 0.925 0.180 1.00 0.00 N ATOM 248 CA CYS A 17 -16.840 0.107 -0.303 1.00 0.00 C ATOM 249 C CYS A 17 -18.230 0.715 -0.036 1.00 0.00 C ATOM 250 O CYS A 17 -19.203 0.229 -0.612 1.00 0.00 O ATOM 251 CB CYS A 17 -16.725 -1.286 0.334 1.00 0.00 C ATOM 252 SG CYS A 17 -17.753 -2.480 -0.564 1.00 0.00 S ATOM 0 H CYS A 17 -15.159 0.438 0.867 1.00 0.00 H new ATOM 0 HA CYS A 17 -16.758 0.049 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -15.685 -1.612 0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -17.036 -1.242 1.378 1.00 0.00 H new ATOM 0 HG CYS A 17 -18.809 -1.881 -1.028 1.00 0.00 H new ATOM 258 N LYS A 18 -18.351 1.747 0.816 1.00 0.00 N ATOM 259 CA LYS A 18 -19.615 2.393 1.130 1.00 0.00 C ATOM 260 C LYS A 18 -19.717 3.864 0.695 1.00 0.00 C ATOM 261 O LYS A 18 -20.830 4.381 0.701 1.00 0.00 O ATOM 262 CB LYS A 18 -19.962 2.163 2.607 1.00 0.00 C ATOM 263 CG LYS A 18 -18.931 2.629 3.650 1.00 0.00 C ATOM 264 CD LYS A 18 -19.559 2.737 5.053 1.00 0.00 C ATOM 265 CE LYS A 18 -19.766 1.365 5.706 1.00 0.00 C ATOM 266 NZ LYS A 18 -20.306 1.481 7.080 1.00 0.00 N ATOM 0 H LYS A 18 -17.555 2.154 1.308 1.00 0.00 H new ATOM 0 HA LYS A 18 -20.378 1.913 0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -20.906 2.667 2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -20.132 1.096 2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -18.096 1.929 3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -18.526 3.597 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -18.918 3.347 5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -20.518 3.251 4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -20.449 0.773 5.097 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -18.817 0.829 5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -20.968 0.699 7.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.525 1.438 7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -20.805 2.388 7.181 1.00 0.00 H new ATOM 280 N CYS A 19 -18.631 4.539 0.280 1.00 0.00 N ATOM 281 CA CYS A 19 -18.682 5.894 -0.245 1.00 0.00 C ATOM 282 C CYS A 19 -17.831 6.132 -1.505 1.00 0.00 C ATOM 283 O CYS A 19 -17.766 7.267 -1.967 1.00 0.00 O ATOM 284 CB CYS A 19 -18.269 6.841 0.877 1.00 0.00 C ATOM 285 SG CYS A 19 -16.512 6.914 1.307 1.00 0.00 S ATOM 0 H CYS A 19 -17.690 4.146 0.304 1.00 0.00 H new ATOM 0 HA CYS A 19 -19.704 6.080 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -18.590 7.846 0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -18.823 6.562 1.773 1.00 0.00 H new ATOM 290 N ASP A 20 -17.157 5.102 -2.035 1.00 0.00 N ATOM 291 CA ASP A 20 -16.171 5.144 -3.125 1.00 0.00 C ATOM 292 C ASP A 20 -15.003 6.110 -2.859 1.00 0.00 C ATOM 293 O ASP A 20 -14.301 6.548 -3.768 1.00 0.00 O ATOM 294 CB ASP A 20 -16.872 5.350 -4.477 1.00 0.00 C ATOM 295 CG ASP A 20 -15.963 5.025 -5.669 1.00 0.00 C ATOM 296 OD1 ASP A 20 -15.265 3.988 -5.591 1.00 0.00 O ATOM 297 OD2 ASP A 20 -16.028 5.778 -6.666 1.00 0.00 O ATOM 0 H ASP A 20 -17.295 4.152 -1.690 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.683 4.171 -3.171 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -17.761 4.721 -4.521 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -17.209 6.384 -4.553 1.00 0.00 H new ATOM 302 N GLY A 21 -14.768 6.451 -1.585 1.00 0.00 N ATOM 303 CA GLY A 21 -13.722 7.389 -1.208 1.00 0.00 C ATOM 304 C GLY A 21 -12.354 6.751 -1.385 1.00 0.00 C ATOM 305 O GLY A 21 -12.153 5.584 -1.065 1.00 0.00 O ATOM 0 H GLY A 21 -15.299 6.082 -0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -13.793 8.289 -1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -13.856 7.697 -0.171 1.00 0.00 H new ATOM 309 N ARG A 22 -11.414 7.555 -1.866 1.00 0.00 N ATOM 310 CA ARG A 22 -10.049 7.185 -2.219 1.00 0.00 C ATOM 311 C ARG A 22 -9.268 6.861 -0.950 1.00 0.00 C ATOM 312 O ARG A 22 -9.135 7.736 -0.094 1.00 0.00 O ATOM 313 CB ARG A 22 -9.453 8.367 -3.013 1.00 0.00 C ATOM 314 CG ARG A 22 -7.951 8.315 -3.344 1.00 0.00 C ATOM 315 CD ARG A 22 -7.048 8.903 -2.246 1.00 0.00 C ATOM 316 NE ARG A 22 -5.754 9.376 -2.782 1.00 0.00 N ATOM 317 CZ ARG A 22 -5.383 10.640 -3.032 1.00 0.00 C ATOM 318 NH1 ARG A 22 -6.231 11.657 -2.865 1.00 0.00 N ATOM 319 NH2 ARG A 22 -4.145 10.883 -3.453 1.00 0.00 N ATOM 0 H ARG A 22 -11.596 8.545 -2.030 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.007 6.290 -2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.001 8.453 -3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.642 9.280 -2.449 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.664 7.278 -3.520 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.775 8.857 -4.273 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.563 9.732 -1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.868 8.147 -1.482 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.061 8.655 -2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.182 11.480 -2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.928 12.611 -3.061 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.490 10.112 -3.582 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.851 11.840 -3.647 1.00 0.00 H new ATOM 333 N ILE A 23 -8.692 5.656 -0.859 1.00 0.00 N ATOM 334 CA ILE A 23 -7.670 5.343 0.132 1.00 0.00 C ATOM 335 C ILE A 23 -6.401 4.941 -0.617 1.00 0.00 C ATOM 336 O ILE A 23 -6.317 3.852 -1.183 1.00 0.00 O ATOM 337 CB ILE A 23 -8.092 4.251 1.141 1.00 0.00 C ATOM 338 CG1 ILE A 23 -9.470 4.476 1.796 1.00 0.00 C ATOM 339 CG2 ILE A 23 -7.036 4.229 2.260 1.00 0.00 C ATOM 340 CD1 ILE A 23 -10.546 3.636 1.112 1.00 0.00 C ATOM 0 H ILE A 23 -8.925 4.875 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.501 6.231 0.741 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.165 3.317 0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.420 4.218 2.854 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.736 5.531 1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.300 3.468 2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.059 3.999 1.834 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.000 5.204 2.745 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.507 3.814 1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.610 3.914 0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.289 2.580 1.193 1.00 0.00 H new ATOM 352 N GLU A 24 -5.404 5.824 -0.624 1.00 0.00 N ATOM 353 CA GLU A 24 -4.100 5.531 -1.194 1.00 0.00 C ATOM 354 C GLU A 24 -3.277 4.741 -0.176 1.00 0.00 C ATOM 355 O GLU A 24 -2.605 5.329 0.675 1.00 0.00 O ATOM 356 CB GLU A 24 -3.457 6.837 -1.656 1.00 0.00 C ATOM 357 CG GLU A 24 -2.259 6.583 -2.577 1.00 0.00 C ATOM 358 CD GLU A 24 -1.760 7.869 -3.242 1.00 0.00 C ATOM 359 OE1 GLU A 24 -2.609 8.734 -3.566 1.00 0.00 O ATOM 360 OE2 GLU A 24 -0.528 7.970 -3.440 1.00 0.00 O ATOM 0 H GLU A 24 -5.483 6.763 -0.233 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.172 4.899 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.197 7.442 -2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.133 7.411 -0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.449 6.135 -2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.540 5.863 -3.346 1.00 0.00 H new ATOM 367 N LEU A 25 -3.375 3.406 -0.233 1.00 0.00 N ATOM 368 CA LEU A 25 -2.688 2.507 0.685 1.00 0.00 C ATOM 369 C LEU A 25 -1.194 2.563 0.365 1.00 0.00 C ATOM 370 O LEU A 25 -0.694 1.774 -0.439 1.00 0.00 O ATOM 371 CB LEU A 25 -3.214 1.055 0.617 1.00 0.00 C ATOM 372 CG LEU A 25 -4.742 0.878 0.635 1.00 0.00 C ATOM 373 CD1 LEU A 25 -5.120 -0.569 0.292 1.00 0.00 C ATOM 374 CD2 LEU A 25 -5.298 1.218 2.020 1.00 0.00 C ATOM 0 H LEU A 25 -3.942 2.921 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.879 2.837 1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.828 0.594 -0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.796 0.501 1.458 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.168 1.551 -0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.205 -0.676 0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.747 -0.817 -0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.677 -1.244 1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.380 1.089 2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.854 0.556 2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.056 2.252 2.265 1.00 0.00 H new ATOM 386 N THR A 26 -0.483 3.522 0.955 1.00 0.00 N ATOM 387 CA THR A 26 0.971 3.542 0.933 1.00 0.00 C ATOM 388 C THR A 26 1.421 2.388 1.825 1.00 0.00 C ATOM 389 O THR A 26 1.315 2.488 3.048 1.00 0.00 O ATOM 390 CB THR A 26 1.517 4.908 1.372 1.00 0.00 C ATOM 391 OG1 THR A 26 0.919 5.923 0.582 1.00 0.00 O ATOM 392 CG2 THR A 26 3.037 4.992 1.194 1.00 0.00 C ATOM 0 H THR A 26 -0.901 4.304 1.460 1.00 0.00 H new ATOM 0 HA THR A 26 1.368 3.406 -0.073 1.00 0.00 H new ATOM 0 HB THR A 26 1.281 5.039 2.428 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.263 6.798 0.859 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.387 5.973 1.515 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.517 4.220 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.289 4.842 0.144 1.00 0.00 H new ATOM 400 N VAL A 27 1.819 1.271 1.209 1.00 0.00 N ATOM 401 CA VAL A 27 2.225 0.058 1.902 1.00 0.00 C ATOM 402 C VAL A 27 3.476 -0.490 1.230 1.00 0.00 C ATOM 403 O VAL A 27 3.611 -0.480 0.006 1.00 0.00 O ATOM 404 CB VAL A 27 1.090 -0.992 1.956 1.00 0.00 C ATOM 405 CG1 VAL A 27 -0.072 -0.512 2.840 1.00 0.00 C ATOM 406 CG2 VAL A 27 0.533 -1.405 0.582 1.00 0.00 C ATOM 0 H VAL A 27 1.867 1.189 0.193 1.00 0.00 H new ATOM 0 HA VAL A 27 2.450 0.299 2.941 1.00 0.00 H new ATOM 0 HB VAL A 27 1.560 -1.876 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.854 -1.272 2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.289 -0.339 3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.477 0.416 2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.257 -2.143 0.717 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.129 -0.529 0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.333 -1.836 -0.020 1.00 0.00 H new ATOM 416 N GLU A 28 4.408 -0.967 2.043 1.00 0.00 N ATOM 417 CA GLU A 28 5.658 -1.547 1.612 1.00 0.00 C ATOM 418 C GLU A 28 5.411 -3.049 1.577 1.00 0.00 C ATOM 419 O GLU A 28 5.490 -3.730 2.600 1.00 0.00 O ATOM 420 CB GLU A 28 6.799 -1.095 2.524 1.00 0.00 C ATOM 421 CG GLU A 28 6.986 0.432 2.583 1.00 0.00 C ATOM 422 CD GLU A 28 5.848 1.229 3.246 1.00 0.00 C ATOM 423 OE1 GLU A 28 5.202 0.687 4.172 1.00 0.00 O ATOM 424 OE2 GLU A 28 5.614 2.368 2.780 1.00 0.00 O ATOM 0 H GLU A 28 4.304 -0.957 3.058 1.00 0.00 H new ATOM 0 HA GLU A 28 5.978 -1.219 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.614 -1.467 3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.727 -1.551 2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.911 0.644 3.120 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.116 0.801 1.566 1.00 0.00 H new ATOM 431 N SER A 29 4.987 -3.531 0.407 1.00 0.00 N ATOM 432 CA SER A 29 4.424 -4.846 0.219 1.00 0.00 C ATOM 433 C SER A 29 5.067 -5.515 -0.978 1.00 0.00 C ATOM 434 O SER A 29 4.940 -5.027 -2.106 1.00 0.00 O ATOM 435 CB SER A 29 2.928 -4.730 -0.011 1.00 0.00 C ATOM 436 OG SER A 29 2.662 -3.869 -1.108 1.00 0.00 O ATOM 0 H SER A 29 5.033 -2.990 -0.456 1.00 0.00 H new ATOM 0 HA SER A 29 4.611 -5.446 1.110 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.506 -5.716 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.444 -4.346 0.887 1.00 0.00 H new ATOM 0 HG SER A 29 3.334 -4.012 -1.807 1.00 0.00 H new ATOM 442 N SER A 30 5.692 -6.654 -0.714 1.00 0.00 N ATOM 443 CA SER A 30 6.336 -7.496 -1.712 1.00 0.00 C ATOM 444 C SER A 30 5.310 -7.906 -2.772 1.00 0.00 C ATOM 445 O SER A 30 4.139 -8.102 -2.447 1.00 0.00 O ATOM 446 CB SER A 30 6.914 -8.736 -1.023 1.00 0.00 C ATOM 447 OG SER A 30 7.767 -8.360 0.041 1.00 0.00 O ATOM 0 H SER A 30 5.767 -7.029 0.231 1.00 0.00 H new ATOM 0 HA SER A 30 7.143 -6.948 -2.198 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.104 -9.360 -0.644 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.467 -9.336 -1.746 1.00 0.00 H new ATOM 0 HG SER A 30 8.127 -9.164 0.472 1.00 0.00 H new ATOM 453 N ALA A 31 5.744 -8.087 -4.023 1.00 0.00 N ATOM 454 CA ALA A 31 4.865 -8.343 -5.160 1.00 0.00 C ATOM 455 C ALA A 31 3.874 -9.484 -4.907 1.00 0.00 C ATOM 456 O ALA A 31 2.713 -9.368 -5.284 1.00 0.00 O ATOM 457 CB ALA A 31 5.709 -8.637 -6.405 1.00 0.00 C ATOM 0 H ALA A 31 6.732 -8.059 -4.274 1.00 0.00 H new ATOM 0 HA ALA A 31 4.268 -7.445 -5.315 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.052 -8.828 -7.253 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.345 -7.779 -6.624 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.332 -9.513 -6.224 1.00 0.00 H new ATOM 463 N GLU A 32 4.315 -10.567 -4.262 1.00 0.00 N ATOM 464 CA GLU A 32 3.486 -11.721 -3.928 1.00 0.00 C ATOM 465 C GLU A 32 2.397 -11.363 -2.912 1.00 0.00 C ATOM 466 O GLU A 32 1.233 -11.733 -3.094 1.00 0.00 O ATOM 467 CB GLU A 32 4.381 -12.830 -3.365 1.00 0.00 C ATOM 468 CG GLU A 32 5.323 -13.400 -4.436 1.00 0.00 C ATOM 469 CD GLU A 32 6.256 -14.458 -3.847 1.00 0.00 C ATOM 470 OE1 GLU A 32 7.255 -14.043 -3.218 1.00 0.00 O ATOM 471 OE2 GLU A 32 5.957 -15.657 -4.036 1.00 0.00 O ATOM 0 H GLU A 32 5.282 -10.665 -3.952 1.00 0.00 H new ATOM 0 HA GLU A 32 2.987 -12.061 -4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.969 -12.437 -2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.759 -13.631 -2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.737 -13.838 -5.244 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.913 -12.593 -4.871 1.00 0.00 H new ATOM 478 N ASP A 33 2.761 -10.624 -1.856 1.00 0.00 N ATOM 479 CA ASP A 33 1.812 -10.107 -0.881 1.00 0.00 C ATOM 480 C ASP A 33 0.818 -9.209 -1.604 1.00 0.00 C ATOM 481 O ASP A 33 -0.375 -9.496 -1.581 1.00 0.00 O ATOM 482 CB ASP A 33 2.516 -9.359 0.258 1.00 0.00 C ATOM 483 CG ASP A 33 1.481 -8.689 1.164 1.00 0.00 C ATOM 484 OD1 ASP A 33 0.821 -9.431 1.923 1.00 0.00 O ATOM 485 OD2 ASP A 33 1.354 -7.449 1.064 1.00 0.00 O ATOM 0 H ASP A 33 3.729 -10.371 -1.659 1.00 0.00 H new ATOM 0 HA ASP A 33 1.284 -10.940 -0.417 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.124 -10.053 0.838 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.192 -8.609 -0.152 1.00 0.00 H new ATOM 490 N LEU A 34 1.315 -8.200 -2.333 1.00 0.00 N ATOM 491 CA LEU A 34 0.495 -7.251 -3.082 1.00 0.00 C ATOM 492 C LEU A 34 -0.481 -7.988 -3.993 1.00 0.00 C ATOM 493 O LEU A 34 -1.675 -7.691 -3.988 1.00 0.00 O ATOM 494 CB LEU A 34 1.385 -6.266 -3.857 1.00 0.00 C ATOM 495 CG LEU A 34 0.577 -5.257 -4.710 1.00 0.00 C ATOM 496 CD1 LEU A 34 1.309 -3.908 -4.731 1.00 0.00 C ATOM 497 CD2 LEU A 34 0.415 -5.712 -6.171 1.00 0.00 C ATOM 0 H LEU A 34 2.316 -8.022 -2.417 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.100 -6.665 -2.381 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.009 -5.718 -3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.056 -6.827 -4.508 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.410 -5.181 -4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.742 -3.196 -5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.405 -3.530 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.301 -4.039 -5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.159 -4.967 -6.722 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.398 -5.824 -6.628 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.109 -6.667 -6.199 1.00 0.00 H new ATOM 509 N ARG A 35 0.014 -8.965 -4.760 1.00 0.00 N ATOM 510 CA ARG A 35 -0.798 -9.785 -5.646 1.00 0.00 C ATOM 511 C ARG A 35 -1.892 -10.468 -4.850 1.00 0.00 C ATOM 512 O ARG A 35 -3.043 -10.433 -5.268 1.00 0.00 O ATOM 513 CB ARG A 35 0.081 -10.831 -6.343 1.00 0.00 C ATOM 514 CG ARG A 35 -0.678 -11.580 -7.446 1.00 0.00 C ATOM 515 CD ARG A 35 0.265 -12.495 -8.231 1.00 0.00 C ATOM 516 NE ARG A 35 -0.462 -13.223 -9.285 1.00 0.00 N ATOM 517 CZ ARG A 35 0.091 -13.906 -10.297 1.00 0.00 C ATOM 518 NH1 ARG A 35 1.418 -13.993 -10.414 1.00 0.00 N ATOM 519 NH2 ARG A 35 -0.691 -14.505 -11.196 1.00 0.00 N ATOM 0 H ARG A 35 1.005 -9.207 -4.778 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.255 -9.150 -6.405 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.955 -10.341 -6.773 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.447 -11.546 -5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.481 -12.171 -7.004 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.144 -10.864 -8.123 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.064 -11.903 -8.678 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.737 -13.206 -7.552 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.481 -13.206 -9.241 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.021 -13.537 -9.729 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.829 -14.515 -11.188 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.706 -14.442 -11.112 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.275 -15.026 -11.968 1.00 0.00 H new ATOM 533 N THR A 36 -1.540 -11.082 -3.727 1.00 0.00 N ATOM 534 CA THR A 36 -2.483 -11.770 -2.854 1.00 0.00 C ATOM 535 C THR A 36 -3.594 -10.820 -2.416 1.00 0.00 C ATOM 536 O THR A 36 -4.771 -11.154 -2.576 1.00 0.00 O ATOM 537 CB THR A 36 -1.774 -12.315 -1.605 1.00 0.00 C ATOM 538 OG1 THR A 36 -0.630 -13.074 -1.957 1.00 0.00 O ATOM 539 CG2 THR A 36 -2.686 -13.239 -0.790 1.00 0.00 C ATOM 0 H THR A 36 -0.577 -11.116 -3.392 1.00 0.00 H new ATOM 0 HA THR A 36 -2.910 -12.600 -3.417 1.00 0.00 H new ATOM 0 HB THR A 36 -1.496 -11.442 -1.015 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.118 -12.470 -2.145 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.147 -13.603 0.085 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.569 -12.687 -0.468 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.991 -14.085 -1.406 1.00 0.00 H new ATOM 547 N LEU A 37 -3.231 -9.627 -1.916 1.00 0.00 N ATOM 548 CA LEU A 37 -4.224 -8.624 -1.533 1.00 0.00 C ATOM 549 C LEU A 37 -5.137 -8.357 -2.700 1.00 0.00 C ATOM 550 O LEU A 37 -6.343 -8.197 -2.541 1.00 0.00 O ATOM 551 CB LEU A 37 -3.648 -7.236 -1.243 1.00 0.00 C ATOM 552 CG LEU A 37 -2.368 -7.119 -0.465 1.00 0.00 C ATOM 553 CD1 LEU A 37 -1.970 -5.650 -0.426 1.00 0.00 C ATOM 554 CD2 LEU A 37 -2.532 -7.743 0.907 1.00 0.00 C ATOM 0 H LEU A 37 -2.263 -9.340 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.695 -9.042 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.496 -6.738 -2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -4.410 -6.671 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.558 -7.670 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.042 -5.539 0.135 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.826 -5.285 -1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.757 -5.072 0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.598 -7.652 1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.327 -7.229 1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.789 -8.797 0.799 1.00 0.00 H new ATOM 566 N GLN A 38 -4.505 -8.235 -3.867 1.00 0.00 N ATOM 567 CA GLN A 38 -5.160 -7.763 -5.038 1.00 0.00 C ATOM 568 C GLN A 38 -6.192 -8.825 -5.444 1.00 0.00 C ATOM 569 O GLN A 38 -7.294 -8.465 -5.840 1.00 0.00 O ATOM 570 CB GLN A 38 -4.104 -7.463 -6.103 1.00 0.00 C ATOM 571 CG GLN A 38 -4.687 -6.792 -7.352 1.00 0.00 C ATOM 572 CD GLN A 38 -4.822 -5.286 -7.151 1.00 0.00 C ATOM 573 OE1 GLN A 38 -5.908 -4.764 -6.940 1.00 0.00 O ATOM 574 NE2 GLN A 38 -3.710 -4.561 -7.186 1.00 0.00 N ATOM 0 H GLN A 38 -3.521 -8.467 -4.004 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.700 -6.829 -4.883 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -3.337 -6.817 -5.675 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.613 -8.392 -6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.045 -6.992 -8.210 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -5.663 -7.221 -7.578 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.812 -5.012 -7.363 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.753 -3.553 -7.036 1.00 0.00 H new ATOM 583 N GLN A 39 -5.876 -10.122 -5.265 1.00 0.00 N ATOM 584 CA GLN A 39 -6.809 -11.219 -5.480 1.00 0.00 C ATOM 585 C GLN A 39 -7.986 -11.087 -4.518 1.00 0.00 C ATOM 586 O GLN A 39 -9.129 -11.237 -4.936 1.00 0.00 O ATOM 587 CB GLN A 39 -6.203 -12.616 -5.280 1.00 0.00 C ATOM 588 CG GLN A 39 -4.911 -12.939 -6.026 1.00 0.00 C ATOM 589 CD GLN A 39 -4.828 -12.392 -7.446 1.00 0.00 C ATOM 590 OE1 GLN A 39 -5.364 -12.958 -8.390 1.00 0.00 O ATOM 591 NE2 GLN A 39 -4.111 -11.294 -7.621 1.00 0.00 N ATOM 0 H GLN A 39 -4.952 -10.430 -4.963 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.112 -11.139 -6.524 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.019 -12.753 -4.214 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.952 -13.352 -5.571 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.071 -12.546 -5.453 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.793 -14.022 -6.063 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.673 -10.838 -6.821 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.996 -10.903 -8.556 1.00 0.00 H new ATOM 600 N LEU A 40 -7.714 -10.828 -3.231 1.00 0.00 N ATOM 601 CA LEU A 40 -8.752 -10.691 -2.215 1.00 0.00 C ATOM 602 C LEU A 40 -9.671 -9.515 -2.541 1.00 0.00 C ATOM 603 O LEU A 40 -10.889 -9.715 -2.583 1.00 0.00 O ATOM 604 CB LEU A 40 -8.147 -10.550 -0.808 1.00 0.00 C ATOM 605 CG LEU A 40 -7.420 -11.810 -0.299 1.00 0.00 C ATOM 606 CD1 LEU A 40 -6.734 -11.489 1.033 1.00 0.00 C ATOM 607 CD2 LEU A 40 -8.379 -12.995 -0.107 1.00 0.00 C ATOM 0 H LEU A 40 -6.767 -10.709 -2.871 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.350 -11.603 -2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.445 -9.716 -0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.942 -10.296 -0.107 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.686 -12.100 -1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.217 -12.376 1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.014 -10.684 0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.482 -11.178 1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.821 -13.860 0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.145 -12.729 0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.852 -13.238 -1.058 1.00 0.00 H new ATOM 619 N PHE A 41 -9.108 -8.317 -2.779 1.00 0.00 N ATOM 620 CA PHE A 41 -9.910 -7.144 -3.146 1.00 0.00 C ATOM 621 C PHE A 41 -10.626 -7.318 -4.499 1.00 0.00 C ATOM 622 O PHE A 41 -11.701 -6.755 -4.687 1.00 0.00 O ATOM 623 CB PHE A 41 -9.059 -5.858 -3.128 1.00 0.00 C ATOM 624 CG PHE A 41 -8.437 -5.476 -1.787 1.00 0.00 C ATOM 625 CD1 PHE A 41 -9.209 -5.447 -0.606 1.00 0.00 C ATOM 626 CD2 PHE A 41 -7.078 -5.105 -1.719 1.00 0.00 C ATOM 627 CE1 PHE A 41 -8.611 -5.145 0.630 1.00 0.00 C ATOM 628 CE2 PHE A 41 -6.480 -4.798 -0.484 1.00 0.00 C ATOM 629 CZ PHE A 41 -7.239 -4.851 0.694 1.00 0.00 C ATOM 0 H PHE A 41 -8.105 -8.139 -2.723 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.688 -7.048 -2.389 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.257 -5.968 -3.858 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.683 -5.030 -3.464 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.267 -5.658 -0.652 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.491 -5.056 -2.624 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -9.207 -5.139 1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.437 -4.522 -0.443 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.769 -4.666 1.649 1.00 0.00 H new ATOM 639 N LEU A 42 -10.070 -8.099 -5.437 1.00 0.00 N ATOM 640 CA LEU A 42 -10.727 -8.467 -6.695 1.00 0.00 C ATOM 641 C LEU A 42 -11.883 -9.443 -6.453 1.00 0.00 C ATOM 642 O LEU A 42 -12.920 -9.335 -7.102 1.00 0.00 O ATOM 643 CB LEU A 42 -9.663 -9.046 -7.650 1.00 0.00 C ATOM 644 CG LEU A 42 -10.148 -9.581 -9.014 1.00 0.00 C ATOM 645 CD1 LEU A 42 -8.999 -9.469 -10.029 1.00 0.00 C ATOM 646 CD2 LEU A 42 -10.568 -11.061 -8.964 1.00 0.00 C ATOM 0 H LEU A 42 -9.136 -8.498 -5.339 1.00 0.00 H new ATOM 0 HA LEU A 42 -11.171 -7.584 -7.155 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -8.921 -8.270 -7.837 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -9.152 -9.858 -7.132 1.00 0.00 H new ATOM 0 HG LEU A 42 -11.016 -8.985 -9.296 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.331 -9.845 -10.997 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.701 -8.425 -10.127 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.149 -10.058 -9.683 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.899 -11.379 -9.953 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.719 -11.670 -8.653 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -11.384 -11.184 -8.251 1.00 0.00 H new ATOM 658 N SER A 43 -11.682 -10.418 -5.563 1.00 0.00 N ATOM 659 CA SER A 43 -12.592 -11.520 -5.290 1.00 0.00 C ATOM 660 C SER A 43 -13.851 -11.039 -4.578 1.00 0.00 C ATOM 661 O SER A 43 -14.956 -11.150 -5.103 1.00 0.00 O ATOM 662 CB SER A 43 -11.837 -12.558 -4.436 1.00 0.00 C ATOM 663 OG SER A 43 -12.680 -13.554 -3.881 1.00 0.00 O ATOM 0 H SER A 43 -10.840 -10.457 -4.989 1.00 0.00 H new ATOM 0 HA SER A 43 -12.917 -11.970 -6.228 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.076 -13.039 -5.051 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.316 -12.043 -3.629 1.00 0.00 H new ATOM 0 HG SER A 43 -13.121 -13.200 -3.081 1.00 0.00 H new ATOM 669 N THR A 44 -13.669 -10.601 -3.331 1.00 0.00 N ATOM 670 CA THR A 44 -14.719 -10.524 -2.336 1.00 0.00 C ATOM 671 C THR A 44 -14.458 -9.487 -1.249 1.00 0.00 C ATOM 672 O THR A 44 -15.404 -8.890 -0.736 1.00 0.00 O ATOM 673 CB THR A 44 -14.898 -11.905 -1.668 1.00 0.00 C ATOM 674 OG1 THR A 44 -13.661 -12.588 -1.521 1.00 0.00 O ATOM 675 CG2 THR A 44 -15.844 -12.814 -2.446 1.00 0.00 C ATOM 0 H THR A 44 -12.763 -10.285 -2.985 1.00 0.00 H new ATOM 0 HA THR A 44 -15.620 -10.215 -2.866 1.00 0.00 H new ATOM 0 HB THR A 44 -15.326 -11.692 -0.688 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.815 -13.456 -1.094 1.00 0.00 H new ATOM 0 HG21 THR A 44 -15.933 -13.771 -1.932 1.00 0.00 H new ATOM 0 HG22 THR A 44 -16.826 -12.345 -2.513 1.00 0.00 H new ATOM 0 HG23 THR A 44 -15.450 -12.976 -3.449 1.00 0.00 H new ATOM 683 N LEU A 45 -13.193 -9.294 -0.874 1.00 0.00 N ATOM 684 CA LEU A 45 -12.806 -8.274 0.090 1.00 0.00 C ATOM 685 C LEU A 45 -12.959 -6.888 -0.554 1.00 0.00 C ATOM 686 O LEU A 45 -13.101 -6.748 -1.769 1.00 0.00 O ATOM 687 CB LEU A 45 -11.371 -8.572 0.570 1.00 0.00 C ATOM 688 CG LEU A 45 -10.899 -7.812 1.825 1.00 0.00 C ATOM 689 CD1 LEU A 45 -11.789 -8.068 3.049 1.00 0.00 C ATOM 690 CD2 LEU A 45 -9.459 -8.228 2.152 1.00 0.00 C ATOM 0 H LEU A 45 -12.411 -9.842 -1.232 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.451 -8.284 0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.291 -9.641 0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.684 -8.346 -0.245 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.959 -6.747 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.406 -7.506 3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.808 -7.748 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -11.786 -9.132 3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -9.119 -7.694 3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.424 -9.301 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.810 -7.985 1.311 1.00 0.00 H new ATOM 702 N SER A 46 -12.930 -5.829 0.247 1.00 0.00 N ATOM 703 CA SER A 46 -12.863 -4.438 -0.185 1.00 0.00 C ATOM 704 C SER A 46 -12.335 -3.633 1.006 1.00 0.00 C ATOM 705 O SER A 46 -11.954 -4.223 2.021 1.00 0.00 O ATOM 706 CB SER A 46 -14.242 -3.975 -0.677 1.00 0.00 C ATOM 707 OG SER A 46 -14.546 -4.613 -1.900 1.00 0.00 O ATOM 0 H SER A 46 -12.954 -5.921 1.263 1.00 0.00 H new ATOM 0 HA SER A 46 -12.190 -4.296 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 46 -15.003 -4.211 0.067 1.00 0.00 H new ATOM 0 HB3 SER A 46 -14.248 -2.893 -0.808 1.00 0.00 H new ATOM 0 HG SER A 46 -13.824 -5.234 -2.133 1.00 0.00 H new ATOM 713 N PHE A 47 -12.279 -2.304 0.890 1.00 0.00 N ATOM 714 CA PHE A 47 -11.740 -1.421 1.904 1.00 0.00 C ATOM 715 C PHE A 47 -12.850 -0.479 2.375 1.00 0.00 C ATOM 716 O PHE A 47 -13.917 -0.395 1.769 1.00 0.00 O ATOM 717 CB PHE A 47 -10.524 -0.682 1.316 1.00 0.00 C ATOM 718 CG PHE A 47 -9.300 -0.745 2.204 1.00 0.00 C ATOM 719 CD1 PHE A 47 -9.133 0.199 3.232 1.00 0.00 C ATOM 720 CD2 PHE A 47 -8.352 -1.772 2.034 1.00 0.00 C ATOM 721 CE1 PHE A 47 -8.047 0.099 4.116 1.00 0.00 C ATOM 722 CE2 PHE A 47 -7.257 -1.865 2.913 1.00 0.00 C ATOM 723 CZ PHE A 47 -7.112 -0.940 3.962 1.00 0.00 C ATOM 0 H PHE A 47 -12.618 -1.809 0.065 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.392 -1.970 2.779 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -10.282 -1.111 0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.789 0.362 1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -9.843 1.005 3.342 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -8.465 -2.486 1.232 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.930 0.819 4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.526 -2.649 2.782 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.283 -1.027 4.649 1.00 0.00 H new ATOM 733 N VAL A 48 -12.595 0.252 3.454 1.00 0.00 N ATOM 734 CA VAL A 48 -13.438 1.319 3.972 1.00 0.00 C ATOM 735 C VAL A 48 -12.495 2.381 4.546 1.00 0.00 C ATOM 736 O VAL A 48 -11.525 2.040 5.223 1.00 0.00 O ATOM 737 CB VAL A 48 -14.515 0.759 4.937 1.00 0.00 C ATOM 738 CG1 VAL A 48 -13.978 -0.076 6.101 1.00 0.00 C ATOM 739 CG2 VAL A 48 -15.414 1.852 5.526 1.00 0.00 C ATOM 0 H VAL A 48 -11.756 0.109 4.016 1.00 0.00 H new ATOM 0 HA VAL A 48 -14.040 1.801 3.201 1.00 0.00 H new ATOM 0 HB VAL A 48 -15.088 0.100 4.285 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -14.810 -0.420 6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -13.434 -0.937 5.711 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -13.307 0.533 6.706 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -16.148 1.399 6.193 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -14.805 2.562 6.085 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -15.930 2.373 4.719 1.00 0.00 H new ATOM 749 N CYS A 49 -12.720 3.656 4.203 1.00 0.00 N ATOM 750 CA CYS A 49 -11.884 4.757 4.675 1.00 0.00 C ATOM 751 C CYS A 49 -12.119 4.987 6.176 1.00 0.00 C ATOM 752 O CYS A 49 -13.215 4.699 6.658 1.00 0.00 O ATOM 753 CB CYS A 49 -12.177 6.016 3.843 1.00 0.00 C ATOM 754 SG CYS A 49 -13.900 6.577 3.814 1.00 0.00 S ATOM 0 H CYS A 49 -13.484 3.948 3.593 1.00 0.00 H new ATOM 0 HA CYS A 49 -10.830 4.510 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -11.559 6.829 4.224 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -11.861 5.829 2.817 1.00 0.00 H new ATOM 759 N PRO A 50 -11.155 5.549 6.932 1.00 0.00 N ATOM 760 CA PRO A 50 -11.282 5.687 8.383 1.00 0.00 C ATOM 761 C PRO A 50 -12.440 6.609 8.792 1.00 0.00 C ATOM 762 O PRO A 50 -13.094 6.360 9.801 1.00 0.00 O ATOM 763 CB PRO A 50 -9.923 6.188 8.882 1.00 0.00 C ATOM 764 CG PRO A 50 -9.286 6.822 7.647 1.00 0.00 C ATOM 765 CD PRO A 50 -9.835 5.979 6.497 1.00 0.00 C ATOM 0 HA PRO A 50 -11.534 4.731 8.842 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -10.036 6.912 9.689 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -9.315 5.371 9.270 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.563 7.871 7.545 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.198 6.783 7.691 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -9.894 6.560 5.577 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -9.190 5.124 6.293 1.00 0.00 H new ATOM 773 N TRP A 51 -12.752 7.621 7.976 1.00 0.00 N ATOM 774 CA TRP A 51 -13.948 8.440 8.123 1.00 0.00 C ATOM 775 C TRP A 51 -15.204 7.560 8.105 1.00 0.00 C ATOM 776 O TRP A 51 -16.035 7.654 9.007 1.00 0.00 O ATOM 777 CB TRP A 51 -13.994 9.517 7.033 1.00 0.00 C ATOM 778 CG TRP A 51 -15.186 10.419 7.127 1.00 0.00 C ATOM 779 CD1 TRP A 51 -15.303 11.484 7.953 1.00 0.00 C ATOM 780 CD2 TRP A 51 -16.462 10.319 6.424 1.00 0.00 C ATOM 781 NE1 TRP A 51 -16.562 12.036 7.822 1.00 0.00 N ATOM 782 CE2 TRP A 51 -17.326 11.346 6.906 1.00 0.00 C ATOM 783 CE3 TRP A 51 -16.982 9.456 5.436 1.00 0.00 C ATOM 784 CZ2 TRP A 51 -18.645 11.494 6.449 1.00 0.00 C ATOM 785 CZ3 TRP A 51 -18.300 9.598 4.964 1.00 0.00 C ATOM 786 CH2 TRP A 51 -19.134 10.610 5.472 1.00 0.00 C ATOM 0 H TRP A 51 -12.169 7.894 7.185 1.00 0.00 H new ATOM 0 HA TRP A 51 -13.915 8.947 9.087 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -13.088 10.120 7.092 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -13.992 9.033 6.056 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -14.530 11.847 8.614 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -16.886 12.853 8.339 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -16.357 8.672 5.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -19.276 12.277 6.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -18.674 8.925 4.206 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -20.148 10.708 5.112 1.00 0.00 H new ATOM 797 N CYS A 52 -15.334 6.672 7.117 1.00 0.00 N ATOM 798 CA CYS A 52 -16.434 5.722 7.071 1.00 0.00 C ATOM 799 C CYS A 52 -16.333 4.669 8.174 1.00 0.00 C ATOM 800 O CYS A 52 -17.367 4.226 8.656 1.00 0.00 O ATOM 801 CB CYS A 52 -16.489 5.054 5.704 1.00 0.00 C ATOM 802 SG CYS A 52 -17.364 6.023 4.458 1.00 0.00 S ATOM 0 H CYS A 52 -14.683 6.596 6.335 1.00 0.00 H new ATOM 0 HA CYS A 52 -17.356 6.278 7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -15.472 4.868 5.359 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -16.974 4.083 5.803 1.00 0.00 H new ATOM 807 N ALA A 53 -15.136 4.276 8.617 1.00 0.00 N ATOM 808 CA ALA A 53 -14.994 3.385 9.764 1.00 0.00 C ATOM 809 C ALA A 53 -15.493 4.048 11.058 1.00 0.00 C ATOM 810 O ALA A 53 -15.989 3.348 11.942 1.00 0.00 O ATOM 811 CB ALA A 53 -13.539 2.929 9.905 1.00 0.00 C ATOM 0 H ALA A 53 -14.252 4.563 8.196 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.617 2.508 9.590 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -13.447 2.265 10.765 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -13.235 2.399 9.003 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -12.897 3.798 10.048 1.00 0.00 H new ATOM 817 N THR A 54 -15.391 5.382 11.164 1.00 0.00 N ATOM 818 CA THR A 54 -15.727 6.120 12.378 1.00 0.00 C ATOM 819 C THR A 54 -17.127 6.759 12.351 1.00 0.00 C ATOM 820 O THR A 54 -17.621 7.108 13.421 1.00 0.00 O ATOM 821 CB THR A 54 -14.590 7.112 12.711 1.00 0.00 C ATOM 822 OG1 THR A 54 -14.514 7.266 14.112 1.00 0.00 O ATOM 823 CG2 THR A 54 -14.715 8.509 12.100 1.00 0.00 C ATOM 0 H THR A 54 -15.070 5.977 10.401 1.00 0.00 H new ATOM 0 HA THR A 54 -15.800 5.406 13.198 1.00 0.00 H new ATOM 0 HB THR A 54 -13.698 6.668 12.270 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.794 7.893 14.334 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.862 9.116 12.402 1.00 0.00 H new ATOM 0 HG22 THR A 54 -14.737 8.430 11.013 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.635 8.978 12.449 1.00 0.00 H new ATOM 831 N ASN A 55 -17.770 6.899 11.178 1.00 0.00 N ATOM 832 CA ASN A 55 -19.141 7.428 11.040 1.00 0.00 C ATOM 833 C ASN A 55 -20.141 6.334 10.653 1.00 0.00 C ATOM 834 O ASN A 55 -21.286 6.383 11.095 1.00 0.00 O ATOM 835 CB ASN A 55 -19.209 8.551 9.991 1.00 0.00 C ATOM 836 CG ASN A 55 -18.472 9.809 10.424 1.00 0.00 C ATOM 837 OD1 ASN A 55 -19.056 10.747 10.951 1.00 0.00 O ATOM 838 ND2 ASN A 55 -17.169 9.849 10.209 1.00 0.00 N ATOM 0 H ASN A 55 -17.347 6.644 10.286 1.00 0.00 H new ATOM 0 HA ASN A 55 -19.411 7.826 12.018 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -18.785 8.192 9.053 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -20.253 8.796 9.796 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -16.632 10.671 10.483 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -16.700 9.057 9.769 1.00 0.00 H new ATOM 845 N GLN A 56 -19.666 5.335 9.900 1.00 0.00 N ATOM 846 CA GLN A 56 -20.326 4.126 9.434 1.00 0.00 C ATOM 847 C GLN A 56 -21.536 4.335 8.522 1.00 0.00 C ATOM 848 O GLN A 56 -21.978 3.290 7.986 1.00 0.00 O ATOM 849 CB GLN A 56 -20.508 3.184 10.629 1.00 0.00 C ATOM 850 CG GLN A 56 -19.141 2.642 11.089 1.00 0.00 C ATOM 851 CD GLN A 56 -19.175 1.917 12.433 1.00 0.00 C ATOM 852 OE1 GLN A 56 -20.140 1.249 12.785 1.00 0.00 O ATOM 853 NE2 GLN A 56 -18.096 2.022 13.198 1.00 0.00 N ATOM 0 H GLN A 56 -18.701 5.365 9.570 1.00 0.00 H new ATOM 0 HA GLN A 56 -19.677 3.623 8.717 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -20.993 3.714 11.449 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -21.162 2.357 10.354 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -18.759 1.959 10.330 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -18.437 3.472 11.154 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -17.303 2.583 12.887 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -18.060 1.542 14.097 1.00 0.00 H new TER 862 GLN A 56 HETATM 863 ZN ZN A 57 -15.692 5.161 2.848 1.00 0.00 ZN