USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 469 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 ALA N :NH3+ -138:sc= -2.03 (180deg=-4.73!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -2.05 X(o=-2.1,f=-2.5!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -121:sc= 1.12 USER MOD Single : A 22 SER OG : rot 38:sc= -0.106! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.8 F(o=-4.9!,f=-0.8) USER MOD Single : A 29 THR OG1 : rot 23:sc= 0.257 USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= 0.546 (180deg=-0.0406) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.693 F(o=-1.7,f=-0.69) USER MOD Single : A 34 LYS NZ :NH3+ 178:sc= -1.06! (180deg=-1.18!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -4.35! C(o=-4.3!,f=-6.3!) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -2.67 F(o=-6.5!,f=-2.7) USER MOD Single : A 56 ASN : amide:sc=-0.00803 K(o=-0.008,f=-1.7) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= -1.81 K(o=-1.8,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.305 10.300 2.801 1.00 0.00 N ATOM 2 CA ALA A 1 -5.224 9.263 3.347 1.00 0.00 C ATOM 3 C ALA A 1 -4.406 8.174 4.042 1.00 0.00 C ATOM 4 O ALA A 1 -3.230 8.338 4.299 1.00 0.00 O ATOM 5 CB ALA A 1 -6.031 8.648 2.202 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.701 11.245 2.982 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.377 10.219 3.263 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.195 10.161 1.776 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.904 9.718 4.067 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.705 7.888 2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.612 9.426 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.352 8.191 1.483 1.00 0.00 H new ATOM 13 N ARG A 2 -5.022 7.064 4.351 1.00 0.00 N ATOM 14 CA ARG A 2 -4.288 5.961 5.033 1.00 0.00 C ATOM 15 C ARG A 2 -4.472 4.656 4.254 1.00 0.00 C ATOM 16 O ARG A 2 -5.558 4.332 3.816 1.00 0.00 O ATOM 17 CB ARG A 2 -4.839 5.787 6.451 1.00 0.00 C ATOM 18 CG ARG A 2 -4.079 4.666 7.163 1.00 0.00 C ATOM 19 CD ARG A 2 -4.585 4.540 8.601 1.00 0.00 C ATOM 20 NE ARG A 2 -5.992 4.051 8.590 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.676 4.009 9.701 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.125 4.390 10.821 1.00 0.00 N ATOM 23 NH2 ARG A 2 -7.910 3.587 9.690 1.00 0.00 N ATOM 0 H ARG A 2 -6.006 6.874 4.159 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.227 6.207 5.077 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.739 6.719 7.008 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.903 5.552 6.412 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.219 3.724 6.633 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.010 4.878 7.160 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.953 3.851 9.161 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.528 5.505 9.104 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.421 3.749 7.715 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.160 4.721 10.828 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.659 4.357 11.689 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.340 3.290 8.814 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.445 3.554 10.558 1.00 0.00 H new ATOM 37 N ASP A 3 -3.421 3.902 4.083 1.00 0.00 N ATOM 38 CA ASP A 3 -3.539 2.618 3.341 1.00 0.00 C ATOM 39 C ASP A 3 -3.724 1.477 4.344 1.00 0.00 C ATOM 40 O ASP A 3 -3.165 1.497 5.423 1.00 0.00 O ATOM 41 CB ASP A 3 -2.268 2.378 2.529 1.00 0.00 C ATOM 42 CG ASP A 3 -2.092 3.504 1.508 1.00 0.00 C ATOM 43 OD1 ASP A 3 -3.064 4.193 1.242 1.00 0.00 O ATOM 44 OD2 ASP A 3 -0.989 3.659 1.011 1.00 0.00 O ATOM 0 H ASP A 3 -2.486 4.121 4.426 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.395 2.661 2.667 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.404 2.336 3.192 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.326 1.416 2.019 1.00 0.00 H new ATOM 49 N ALA A 4 -4.509 0.489 4.003 1.00 0.00 N ATOM 50 CA ALA A 4 -4.736 -0.645 4.943 1.00 0.00 C ATOM 51 C ALA A 4 -4.024 -1.902 4.437 1.00 0.00 C ATOM 52 O ALA A 4 -2.928 -2.216 4.855 1.00 0.00 O ATOM 53 CB ALA A 4 -6.237 -0.921 5.049 1.00 0.00 C ATOM 0 H ALA A 4 -5.003 0.419 3.113 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.337 -0.381 5.922 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.407 -1.750 5.736 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.745 -0.031 5.421 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.630 -1.178 4.065 1.00 0.00 H new ATOM 59 N TYR A 5 -4.642 -2.629 3.548 1.00 0.00 N ATOM 60 CA TYR A 5 -4.003 -3.872 3.029 1.00 0.00 C ATOM 61 C TYR A 5 -3.358 -3.591 1.670 1.00 0.00 C ATOM 62 O TYR A 5 -2.988 -4.498 0.950 1.00 0.00 O ATOM 63 CB TYR A 5 -5.067 -4.960 2.865 1.00 0.00 C ATOM 64 CG TYR A 5 -5.814 -5.137 4.166 1.00 0.00 C ATOM 65 CD1 TYR A 5 -5.253 -5.897 5.198 1.00 0.00 C ATOM 66 CD2 TYR A 5 -7.070 -4.543 4.337 1.00 0.00 C ATOM 67 CE1 TYR A 5 -5.947 -6.063 6.402 1.00 0.00 C ATOM 68 CE2 TYR A 5 -7.764 -4.708 5.540 1.00 0.00 C ATOM 69 CZ TYR A 5 -7.204 -5.467 6.574 1.00 0.00 C ATOM 70 OH TYR A 5 -7.888 -5.632 7.760 1.00 0.00 O ATOM 0 H TYR A 5 -5.561 -2.417 3.159 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.240 -4.205 3.732 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.761 -4.688 2.070 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.599 -5.900 2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.284 -6.356 5.066 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.503 -3.957 3.540 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.514 -6.650 7.198 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.733 -4.249 5.671 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.742 -5.153 7.715 1.00 0.00 H new ATOM 80 N ILE A 6 -3.227 -2.342 1.313 1.00 0.00 N ATOM 81 CA ILE A 6 -2.615 -1.992 0.000 1.00 0.00 C ATOM 82 C ILE A 6 -1.466 -1.003 0.205 1.00 0.00 C ATOM 83 O ILE A 6 -1.325 -0.413 1.254 1.00 0.00 O ATOM 84 CB ILE A 6 -3.683 -1.367 -0.903 1.00 0.00 C ATOM 85 CG1 ILE A 6 -4.183 -0.054 -0.285 1.00 0.00 C ATOM 86 CG2 ILE A 6 -4.857 -2.334 -1.052 1.00 0.00 C ATOM 87 CD1 ILE A 6 -5.209 0.588 -1.220 1.00 0.00 C ATOM 0 H ILE A 6 -3.519 -1.545 1.878 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.222 -2.894 -0.469 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.249 -1.164 -1.882 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.632 -0.246 0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.347 0.626 -0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.616 -1.888 -1.695 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.507 -3.266 -1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.286 -2.539 -0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.566 1.521 -0.783 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.744 0.793 -2.184 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.049 -0.092 -1.360 1.00 0.00 H new ATOM 99 N ALA A 7 -0.651 -0.813 -0.799 1.00 0.00 N ATOM 100 CA ALA A 7 0.481 0.148 -0.681 1.00 0.00 C ATOM 101 C ALA A 7 0.322 1.219 -1.760 1.00 0.00 C ATOM 102 O ALA A 7 1.114 2.133 -1.869 1.00 0.00 O ATOM 103 CB ALA A 7 1.810 -0.583 -0.882 1.00 0.00 C ATOM 0 H ALA A 7 -0.723 -1.286 -1.700 1.00 0.00 H new ATOM 0 HA ALA A 7 0.476 0.604 0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.633 0.127 -0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.917 -1.358 -0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.828 -1.039 -1.872 1.00 0.00 H new ATOM 109 N LYS A 8 -0.706 1.101 -2.558 1.00 0.00 N ATOM 110 CA LYS A 8 -0.944 2.091 -3.643 1.00 0.00 C ATOM 111 C LYS A 8 -2.286 2.789 -3.396 1.00 0.00 C ATOM 112 O LYS A 8 -3.062 2.369 -2.561 1.00 0.00 O ATOM 113 CB LYS A 8 -0.990 1.382 -5.006 1.00 0.00 C ATOM 114 CG LYS A 8 -0.559 -0.085 -4.870 1.00 0.00 C ATOM 115 CD LYS A 8 0.947 -0.150 -4.609 1.00 0.00 C ATOM 116 CE LYS A 8 1.687 -0.200 -5.946 1.00 0.00 C ATOM 117 NZ LYS A 8 3.140 0.047 -5.720 1.00 0.00 N ATOM 0 H LYS A 8 -1.397 0.352 -2.502 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.134 2.820 -3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.999 1.433 -5.414 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.335 1.895 -5.710 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.102 -0.561 -4.053 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.806 -0.634 -5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.267 0.720 -4.035 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.187 -1.031 -4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.542 -1.172 -6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.282 0.549 -6.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.643 0.013 -6.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.270 0.984 -5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.522 -0.683 -5.086 1.00 0.00 H new ATOM 131 N PRO A 9 -2.559 3.846 -4.117 1.00 0.00 N ATOM 132 CA PRO A 9 -3.828 4.608 -3.971 1.00 0.00 C ATOM 133 C PRO A 9 -4.997 3.944 -4.706 1.00 0.00 C ATOM 134 O PRO A 9 -5.998 3.598 -4.111 1.00 0.00 O ATOM 135 CB PRO A 9 -3.504 5.961 -4.598 1.00 0.00 C ATOM 136 CG PRO A 9 -2.450 5.682 -5.618 1.00 0.00 C ATOM 137 CD PRO A 9 -1.690 4.436 -5.151 1.00 0.00 C ATOM 0 HA PRO A 9 -4.146 4.670 -2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.388 6.403 -5.057 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.148 6.667 -3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.897 5.516 -6.598 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.774 6.531 -5.716 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.522 3.741 -5.974 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.711 4.695 -4.748 1.00 0.00 H new ATOM 145 N HIS A 10 -4.881 3.771 -5.996 1.00 0.00 N ATOM 146 CA HIS A 10 -5.988 3.137 -6.768 1.00 0.00 C ATOM 147 C HIS A 10 -5.614 1.698 -7.132 1.00 0.00 C ATOM 148 O HIS A 10 -6.401 0.977 -7.714 1.00 0.00 O ATOM 149 CB HIS A 10 -6.234 3.936 -8.050 1.00 0.00 C ATOM 150 CG HIS A 10 -6.672 5.332 -7.699 1.00 0.00 C ATOM 151 ND1 HIS A 10 -5.767 6.363 -7.495 1.00 0.00 N ATOM 152 CD2 HIS A 10 -7.917 5.883 -7.518 1.00 0.00 C ATOM 153 CE1 HIS A 10 -6.473 7.472 -7.205 1.00 0.00 C ATOM 154 NE2 HIS A 10 -7.786 7.232 -7.206 1.00 0.00 N ATOM 0 H HIS A 10 -4.067 4.042 -6.548 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.891 3.129 -6.158 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.324 3.969 -8.650 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.997 3.446 -8.655 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.853 5.351 -7.605 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.032 8.436 -6.997 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.535 7.898 -7.018 1.00 0.00 H new ATOM 163 N ASN A 11 -4.421 1.279 -6.805 1.00 0.00 N ATOM 164 CA ASN A 11 -3.992 -0.110 -7.143 1.00 0.00 C ATOM 165 C ASN A 11 -3.718 -0.896 -5.857 1.00 0.00 C ATOM 166 O ASN A 11 -3.788 -0.362 -4.767 1.00 0.00 O ATOM 167 CB ASN A 11 -2.725 -0.056 -7.997 1.00 0.00 C ATOM 168 CG ASN A 11 -3.008 0.738 -9.273 1.00 0.00 C ATOM 169 OD1 ASN A 11 -3.531 0.206 -10.231 1.00 0.00 O ATOM 170 ND2 ASN A 11 -2.689 2.003 -9.322 1.00 0.00 N ATOM 0 H ASN A 11 -3.723 1.840 -6.317 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.784 -0.608 -7.701 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.915 0.411 -7.437 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.399 -1.065 -8.248 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.879 2.545 -10.165 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.250 2.450 -8.517 1.00 0.00 H new ATOM 177 N CYS A 12 -3.419 -2.163 -5.977 1.00 0.00 N ATOM 178 CA CYS A 12 -3.153 -2.993 -4.765 1.00 0.00 C ATOM 179 C CYS A 12 -1.825 -3.736 -4.925 1.00 0.00 C ATOM 180 O CYS A 12 -1.144 -3.605 -5.922 1.00 0.00 O ATOM 181 CB CYS A 12 -4.282 -4.011 -4.595 1.00 0.00 C ATOM 182 SG CYS A 12 -4.406 -5.025 -6.090 1.00 0.00 S ATOM 0 H CYS A 12 -3.347 -2.660 -6.865 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.100 -2.346 -3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.089 -4.643 -3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.226 -3.497 -4.411 1.00 0.00 H new ATOM 187 N VAL A 13 -1.451 -4.516 -3.945 1.00 0.00 N ATOM 188 CA VAL A 13 -0.168 -5.269 -4.033 1.00 0.00 C ATOM 189 C VAL A 13 -0.457 -6.737 -4.349 1.00 0.00 C ATOM 190 O VAL A 13 -1.352 -7.339 -3.790 1.00 0.00 O ATOM 191 CB VAL A 13 0.573 -5.176 -2.698 1.00 0.00 C ATOM 192 CG1 VAL A 13 1.920 -5.893 -2.811 1.00 0.00 C ATOM 193 CG2 VAL A 13 0.808 -3.708 -2.350 1.00 0.00 C ATOM 0 H VAL A 13 -1.981 -4.663 -3.086 1.00 0.00 H new ATOM 0 HA VAL A 13 0.448 -4.840 -4.823 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.025 -5.646 -1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.448 -5.827 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.755 -6.941 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.518 -5.423 -3.592 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.336 -3.640 -1.399 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.406 -3.240 -3.132 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.150 -3.195 -2.271 1.00 0.00 H new ATOM 203 N TYR A 14 0.294 -7.318 -5.244 1.00 0.00 N ATOM 204 CA TYR A 14 0.062 -8.747 -5.596 1.00 0.00 C ATOM 205 C TYR A 14 0.368 -9.626 -4.384 1.00 0.00 C ATOM 206 O TYR A 14 -0.339 -10.571 -4.095 1.00 0.00 O ATOM 207 CB TYR A 14 0.973 -9.138 -6.763 1.00 0.00 C ATOM 208 CG TYR A 14 2.401 -9.241 -6.282 1.00 0.00 C ATOM 209 CD1 TYR A 14 3.193 -8.089 -6.195 1.00 0.00 C ATOM 210 CD2 TYR A 14 2.933 -10.486 -5.928 1.00 0.00 C ATOM 211 CE1 TYR A 14 4.518 -8.184 -5.752 1.00 0.00 C ATOM 212 CE2 TYR A 14 4.258 -10.579 -5.485 1.00 0.00 C ATOM 213 CZ TYR A 14 5.051 -9.429 -5.398 1.00 0.00 C ATOM 214 OH TYR A 14 6.356 -9.521 -4.962 1.00 0.00 O ATOM 0 H TYR A 14 1.058 -6.865 -5.746 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.979 -8.888 -5.888 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.652 -10.090 -7.185 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.900 -8.396 -7.558 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.782 -7.129 -6.469 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.322 -11.374 -5.996 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.129 -7.296 -5.683 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.669 -11.539 -5.210 1.00 0.00 H new ATOM 0 HH TYR A 14 6.567 -10.456 -4.756 1.00 0.00 H new ATOM 224 N GLU A 15 1.413 -9.315 -3.665 1.00 0.00 N ATOM 225 CA GLU A 15 1.765 -10.125 -2.464 1.00 0.00 C ATOM 226 C GLU A 15 2.950 -9.480 -1.748 1.00 0.00 C ATOM 227 O GLU A 15 4.090 -9.673 -2.122 1.00 0.00 O ATOM 228 CB GLU A 15 2.152 -11.545 -2.889 1.00 0.00 C ATOM 229 CG GLU A 15 2.325 -12.419 -1.646 1.00 0.00 C ATOM 230 CD GLU A 15 2.812 -13.809 -2.063 1.00 0.00 C ATOM 231 OE1 GLU A 15 3.006 -14.015 -3.249 1.00 0.00 O ATOM 232 OE2 GLU A 15 2.982 -14.641 -1.188 1.00 0.00 O ATOM 0 H GLU A 15 2.039 -8.533 -3.858 1.00 0.00 H new ATOM 0 HA GLU A 15 0.904 -10.167 -1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.383 -11.964 -3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.078 -11.525 -3.464 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.041 -11.961 -0.963 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.379 -12.499 -1.110 1.00 0.00 H new ATOM 239 N CYS A 16 2.700 -8.722 -0.717 1.00 0.00 N ATOM 240 CA CYS A 16 3.828 -8.085 0.014 1.00 0.00 C ATOM 241 C CYS A 16 4.616 -9.177 0.738 1.00 0.00 C ATOM 242 O CYS A 16 4.048 -10.125 1.245 1.00 0.00 O ATOM 243 CB CYS A 16 3.284 -7.078 1.028 1.00 0.00 C ATOM 244 SG CYS A 16 4.613 -6.569 2.146 1.00 0.00 S ATOM 0 H CYS A 16 1.770 -8.518 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 16 4.478 -7.560 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.877 -6.209 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.467 -7.523 1.596 1.00 0.00 H new ATOM 249 N PHE A 17 5.917 -9.064 0.776 1.00 0.00 N ATOM 250 CA PHE A 17 6.739 -10.109 1.451 1.00 0.00 C ATOM 251 C PHE A 17 7.523 -9.479 2.607 1.00 0.00 C ATOM 252 O PHE A 17 7.120 -8.480 3.169 1.00 0.00 O ATOM 253 CB PHE A 17 7.698 -10.730 0.428 1.00 0.00 C ATOM 254 CG PHE A 17 9.004 -9.972 0.414 1.00 0.00 C ATOM 255 CD1 PHE A 17 9.059 -8.676 -0.112 1.00 0.00 C ATOM 256 CD2 PHE A 17 10.162 -10.568 0.931 1.00 0.00 C ATOM 257 CE1 PHE A 17 10.272 -7.978 -0.120 1.00 0.00 C ATOM 258 CE2 PHE A 17 11.373 -9.868 0.921 1.00 0.00 C ATOM 259 CZ PHE A 17 11.428 -8.574 0.395 1.00 0.00 C ATOM 0 H PHE A 17 6.446 -8.293 0.369 1.00 0.00 H new ATOM 0 HA PHE A 17 6.093 -10.889 1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.878 -11.776 0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 17 7.247 -10.710 -0.564 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.167 -8.216 -0.511 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.120 -11.568 1.337 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.316 -6.978 -0.524 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.266 -10.327 1.320 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.363 -8.034 0.386 1.00 0.00 H new ATOM 269 N ASP A 18 8.634 -10.058 2.975 1.00 0.00 N ATOM 270 CA ASP A 18 9.431 -9.494 4.100 1.00 0.00 C ATOM 271 C ASP A 18 9.849 -8.062 3.763 1.00 0.00 C ATOM 272 O ASP A 18 10.144 -7.739 2.630 1.00 0.00 O ATOM 273 CB ASP A 18 10.679 -10.352 4.322 1.00 0.00 C ATOM 274 CG ASP A 18 10.264 -11.743 4.807 1.00 0.00 C ATOM 275 OD1 ASP A 18 9.113 -11.899 5.180 1.00 0.00 O ATOM 276 OD2 ASP A 18 11.104 -12.627 4.798 1.00 0.00 O ATOM 0 H ASP A 18 9.023 -10.897 2.545 1.00 0.00 H new ATOM 0 HA ASP A 18 8.826 -9.491 5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 18 11.247 -10.433 3.395 1.00 0.00 H new ATOM 0 HB3 ASP A 18 11.332 -9.879 5.056 1.00 0.00 H new ATOM 281 N ALA A 19 9.871 -7.200 4.742 1.00 0.00 N ATOM 282 CA ALA A 19 10.262 -5.787 4.484 1.00 0.00 C ATOM 283 C ALA A 19 11.787 -5.667 4.450 1.00 0.00 C ATOM 284 O ALA A 19 12.329 -4.580 4.425 1.00 0.00 O ATOM 285 CB ALA A 19 9.707 -4.894 5.593 1.00 0.00 C ATOM 0 H ALA A 19 9.635 -7.414 5.711 1.00 0.00 H new ATOM 0 HA ALA A 19 9.855 -5.473 3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 19 9.993 -3.859 5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.620 -4.972 5.613 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.111 -5.213 6.554 1.00 0.00 H new ATOM 291 N PHE A 20 12.487 -6.768 4.447 1.00 0.00 N ATOM 292 CA PHE A 20 13.974 -6.693 4.410 1.00 0.00 C ATOM 293 C PHE A 20 14.386 -5.786 3.251 1.00 0.00 C ATOM 294 O PHE A 20 15.259 -4.950 3.379 1.00 0.00 O ATOM 295 CB PHE A 20 14.557 -8.091 4.203 1.00 0.00 C ATOM 296 CG PHE A 20 16.062 -8.028 4.309 1.00 0.00 C ATOM 297 CD1 PHE A 20 16.677 -8.102 5.565 1.00 0.00 C ATOM 298 CD2 PHE A 20 16.842 -7.895 3.155 1.00 0.00 C ATOM 299 CE1 PHE A 20 18.072 -8.044 5.666 1.00 0.00 C ATOM 300 CE2 PHE A 20 18.237 -7.837 3.256 1.00 0.00 C ATOM 301 CZ PHE A 20 18.852 -7.910 4.511 1.00 0.00 C ATOM 0 H PHE A 20 12.097 -7.710 4.468 1.00 0.00 H new ATOM 0 HA PHE A 20 14.350 -6.291 5.351 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.157 -8.778 4.949 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.266 -8.477 3.226 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.075 -8.204 6.456 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.368 -7.837 2.186 1.00 0.00 H new ATOM 0 HE1 PHE A 20 18.546 -8.103 6.634 1.00 0.00 H new ATOM 0 HE2 PHE A 20 18.839 -7.736 2.365 1.00 0.00 H new ATOM 0 HZ PHE A 20 19.928 -7.863 4.589 1.00 0.00 H new ATOM 311 N SER A 21 13.748 -5.934 2.123 1.00 0.00 N ATOM 312 CA SER A 21 14.079 -5.072 0.956 1.00 0.00 C ATOM 313 C SER A 21 13.264 -3.782 1.049 1.00 0.00 C ATOM 314 O SER A 21 13.269 -2.963 0.152 1.00 0.00 O ATOM 315 CB SER A 21 13.735 -5.805 -0.339 1.00 0.00 C ATOM 316 OG SER A 21 12.324 -5.863 -0.486 1.00 0.00 O ATOM 0 H SER A 21 13.009 -6.618 1.960 1.00 0.00 H new ATOM 0 HA SER A 21 15.144 -4.838 0.959 1.00 0.00 H new ATOM 0 HB2 SER A 21 14.180 -5.290 -1.191 1.00 0.00 H new ATOM 0 HB3 SER A 21 14.152 -6.812 -0.322 1.00 0.00 H new ATOM 0 HG SER A 21 12.038 -6.799 -0.535 1.00 0.00 H new ATOM 322 N SER A 22 12.556 -3.606 2.133 1.00 0.00 N ATOM 323 CA SER A 22 11.727 -2.381 2.304 1.00 0.00 C ATOM 324 C SER A 22 10.860 -2.165 1.063 1.00 0.00 C ATOM 325 O SER A 22 10.617 -1.048 0.652 1.00 0.00 O ATOM 326 CB SER A 22 12.637 -1.168 2.512 1.00 0.00 C ATOM 327 OG SER A 22 13.682 -1.191 1.550 1.00 0.00 O ATOM 0 H SER A 22 12.517 -4.264 2.912 1.00 0.00 H new ATOM 0 HA SER A 22 11.083 -2.503 3.175 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.061 -0.247 2.418 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.054 -1.181 3.519 1.00 0.00 H new ATOM 0 HG SER A 22 13.329 -1.504 0.691 1.00 0.00 H new ATOM 333 N TYR A 23 10.384 -3.223 0.463 1.00 0.00 N ATOM 334 CA TYR A 23 9.528 -3.065 -0.746 1.00 0.00 C ATOM 335 C TYR A 23 8.267 -2.282 -0.378 1.00 0.00 C ATOM 336 O TYR A 23 7.927 -1.298 -1.006 1.00 0.00 O ATOM 337 CB TYR A 23 9.130 -4.447 -1.269 1.00 0.00 C ATOM 338 CG TYR A 23 8.222 -4.286 -2.462 1.00 0.00 C ATOM 339 CD1 TYR A 23 8.763 -4.201 -3.750 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.836 -4.224 -2.279 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.917 -4.053 -4.856 1.00 0.00 C ATOM 342 CE2 TYR A 23 5.990 -4.075 -3.385 1.00 0.00 C ATOM 343 CZ TYR A 23 6.531 -3.991 -4.673 1.00 0.00 C ATOM 344 OH TYR A 23 5.697 -3.845 -5.764 1.00 0.00 O ATOM 0 H TYR A 23 10.550 -4.185 0.757 1.00 0.00 H new ATOM 0 HA TYR A 23 10.081 -2.526 -1.516 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.019 -5.013 -1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.624 -5.013 -0.487 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.833 -4.250 -3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.419 -4.291 -1.285 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.334 -3.987 -5.850 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.920 -4.025 -3.244 1.00 0.00 H new ATOM 0 HH TYR A 23 4.765 -3.821 -5.462 1.00 0.00 H new ATOM 354 N CYS A 24 7.578 -2.706 0.643 1.00 0.00 N ATOM 355 CA CYS A 24 6.346 -1.983 1.062 1.00 0.00 C ATOM 356 C CYS A 24 6.740 -0.620 1.621 1.00 0.00 C ATOM 357 O CYS A 24 6.295 0.414 1.158 1.00 0.00 O ATOM 358 CB CYS A 24 5.626 -2.793 2.141 1.00 0.00 C ATOM 359 SG CYS A 24 3.989 -2.082 2.447 1.00 0.00 S ATOM 0 H CYS A 24 7.815 -3.523 1.206 1.00 0.00 H new ATOM 0 HA CYS A 24 5.682 -1.852 0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.529 -3.832 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.211 -2.793 3.061 1.00 0.00 H new ATOM 364 N ASN A 25 7.589 -0.612 2.609 1.00 0.00 N ATOM 365 CA ASN A 25 8.032 0.676 3.197 1.00 0.00 C ATOM 366 C ASN A 25 8.671 1.515 2.094 1.00 0.00 C ATOM 367 O ASN A 25 8.548 2.724 2.065 1.00 0.00 O ATOM 368 CB ASN A 25 9.057 0.409 4.301 1.00 0.00 C ATOM 369 CG ASN A 25 8.421 -0.472 5.377 1.00 0.00 C ATOM 370 OD1 ASN A 25 7.263 -1.029 5.145 1.00 0.00 O flip ATOM 371 ND2 ASN A 25 8.988 -0.664 6.434 1.00 0.00 N flip ATOM 0 H ASN A 25 7.995 -1.446 3.034 1.00 0.00 H new ATOM 0 HA ASN A 25 7.181 1.207 3.625 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.937 -0.082 3.885 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.393 1.350 4.737 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.893 -0.228 6.614 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.560 -1.261 7.141 1.00 0.00 H new ATOM 378 N GLY A 26 9.344 0.875 1.178 1.00 0.00 N ATOM 379 CA GLY A 26 9.987 1.625 0.065 1.00 0.00 C ATOM 380 C GLY A 26 8.918 2.430 -0.670 1.00 0.00 C ATOM 381 O GLY A 26 9.117 3.580 -1.004 1.00 0.00 O ATOM 0 H GLY A 26 9.476 -0.136 1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.758 2.289 0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.478 0.935 -0.621 1.00 0.00 H new ATOM 385 N VAL A 27 7.777 1.841 -0.914 1.00 0.00 N ATOM 386 CA VAL A 27 6.700 2.592 -1.614 1.00 0.00 C ATOM 387 C VAL A 27 6.302 3.789 -0.754 1.00 0.00 C ATOM 388 O VAL A 27 6.207 4.906 -1.224 1.00 0.00 O ATOM 389 CB VAL A 27 5.488 1.681 -1.818 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.310 2.505 -2.342 1.00 0.00 C ATOM 391 CG2 VAL A 27 5.836 0.591 -2.834 1.00 0.00 C ATOM 0 H VAL A 27 7.547 0.880 -0.660 1.00 0.00 H new ATOM 0 HA VAL A 27 7.055 2.933 -2.586 1.00 0.00 H new ATOM 0 HB VAL A 27 5.216 1.222 -0.868 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.447 1.855 -2.487 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.061 3.283 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.582 2.965 -3.292 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.973 -0.059 -2.980 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.108 1.052 -3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.675 0.002 -2.463 1.00 0.00 H new ATOM 401 N CYS A 28 6.086 3.563 0.513 1.00 0.00 N ATOM 402 CA CYS A 28 5.714 4.684 1.421 1.00 0.00 C ATOM 403 C CYS A 28 6.930 5.600 1.621 1.00 0.00 C ATOM 404 O CYS A 28 6.799 6.765 1.938 1.00 0.00 O ATOM 405 CB CYS A 28 5.268 4.117 2.776 1.00 0.00 C ATOM 406 SG CYS A 28 3.688 3.245 2.591 1.00 0.00 S ATOM 0 H CYS A 28 6.151 2.648 0.959 1.00 0.00 H new ATOM 0 HA CYS A 28 4.896 5.256 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.026 3.436 3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.165 4.924 3.502 1.00 0.00 H new ATOM 411 N THR A 29 8.111 5.070 1.449 1.00 0.00 N ATOM 412 CA THR A 29 9.349 5.889 1.640 1.00 0.00 C ATOM 413 C THR A 29 9.394 7.055 0.645 1.00 0.00 C ATOM 414 O THR A 29 9.946 8.098 0.929 1.00 0.00 O ATOM 415 CB THR A 29 10.578 5.002 1.431 1.00 0.00 C ATOM 416 OG1 THR A 29 10.517 3.892 2.316 1.00 0.00 O ATOM 417 CG2 THR A 29 11.847 5.810 1.711 1.00 0.00 C ATOM 0 H THR A 29 8.275 4.099 1.183 1.00 0.00 H new ATOM 0 HA THR A 29 9.343 6.295 2.651 1.00 0.00 H new ATOM 0 HB THR A 29 10.596 4.645 0.401 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.586 3.733 2.578 1.00 0.00 H new ATOM 0 HG21 THR A 29 12.722 5.177 1.562 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.894 6.660 1.031 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.830 6.169 2.740 1.00 0.00 H new ATOM 425 N LYS A 30 8.838 6.885 -0.522 1.00 0.00 N ATOM 426 CA LYS A 30 8.877 7.985 -1.531 1.00 0.00 C ATOM 427 C LYS A 30 8.351 9.282 -0.914 1.00 0.00 C ATOM 428 O LYS A 30 8.804 10.361 -1.238 1.00 0.00 O ATOM 429 CB LYS A 30 8.014 7.606 -2.736 1.00 0.00 C ATOM 430 CG LYS A 30 8.800 6.672 -3.657 1.00 0.00 C ATOM 431 CD LYS A 30 9.022 5.332 -2.958 1.00 0.00 C ATOM 432 CE LYS A 30 9.560 4.316 -3.965 1.00 0.00 C ATOM 433 NZ LYS A 30 10.714 3.587 -3.368 1.00 0.00 N ATOM 0 H LYS A 30 8.359 6.036 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 30 9.908 8.136 -1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.099 7.118 -2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.716 8.503 -3.279 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.256 6.522 -4.590 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.758 7.122 -3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.726 5.451 -2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.086 4.974 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.775 3.612 -4.242 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.870 4.823 -4.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.833 2.672 -3.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.579 4.153 -3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.537 3.426 -2.356 1.00 0.00 H new ATOM 447 N ASN A 31 7.405 9.189 -0.024 1.00 0.00 N ATOM 448 CA ASN A 31 6.863 10.422 0.611 1.00 0.00 C ATOM 449 C ASN A 31 8.005 11.199 1.269 1.00 0.00 C ATOM 450 O ASN A 31 7.998 12.413 1.314 1.00 0.00 O ATOM 451 CB ASN A 31 5.843 10.038 1.679 1.00 0.00 C ATOM 452 CG ASN A 31 5.022 11.269 2.068 1.00 0.00 C ATOM 453 OD1 ASN A 31 5.054 11.696 3.302 1.00 0.00 O flip ATOM 454 ND2 ASN A 31 4.344 11.847 1.243 1.00 0.00 N flip ATOM 0 H ASN A 31 6.984 8.315 0.291 1.00 0.00 H new ATOM 0 HA ASN A 31 6.385 11.040 -0.149 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.186 9.253 1.304 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.352 9.636 2.555 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.319 11.514 0.279 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.800 12.666 1.514 1.00 0.00 H new ATOM 461 N GLY A 32 8.980 10.506 1.790 1.00 0.00 N ATOM 462 CA GLY A 32 10.117 11.200 2.457 1.00 0.00 C ATOM 463 C GLY A 32 9.903 11.176 3.971 1.00 0.00 C ATOM 464 O GLY A 32 10.660 11.753 4.727 1.00 0.00 O ATOM 0 H GLY A 32 9.038 9.488 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.057 10.710 2.203 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.188 12.229 2.104 1.00 0.00 H new ATOM 468 N ALA A 33 8.875 10.507 4.419 1.00 0.00 N ATOM 469 CA ALA A 33 8.608 10.437 5.884 1.00 0.00 C ATOM 470 C ALA A 33 7.432 9.497 6.138 1.00 0.00 C ATOM 471 O ALA A 33 7.317 8.894 7.187 1.00 0.00 O ATOM 472 CB ALA A 33 8.261 11.825 6.414 1.00 0.00 C ATOM 0 H ALA A 33 8.208 10.005 3.833 1.00 0.00 H new ATOM 0 HA ALA A 33 9.497 10.066 6.394 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.067 11.767 7.485 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.095 12.503 6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.373 12.198 5.904 1.00 0.00 H new ATOM 478 N LYS A 34 6.559 9.361 5.181 1.00 0.00 N ATOM 479 CA LYS A 34 5.393 8.457 5.361 1.00 0.00 C ATOM 480 C LYS A 34 5.901 7.096 5.826 1.00 0.00 C ATOM 481 O LYS A 34 6.869 6.580 5.305 1.00 0.00 O ATOM 482 CB LYS A 34 4.668 8.314 4.023 1.00 0.00 C ATOM 483 CG LYS A 34 3.391 7.498 4.194 1.00 0.00 C ATOM 484 CD LYS A 34 2.661 7.447 2.850 1.00 0.00 C ATOM 485 CE LYS A 34 1.181 7.123 3.069 1.00 0.00 C ATOM 486 NZ LYS A 34 0.723 6.165 2.023 1.00 0.00 N ATOM 0 H LYS A 34 6.603 9.838 4.281 1.00 0.00 H new ATOM 0 HA LYS A 34 4.704 8.862 6.102 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.426 9.300 3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.322 7.830 3.298 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.629 6.490 4.534 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.753 7.949 4.954 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.760 8.403 2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.116 6.692 2.208 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.034 6.694 4.060 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.587 8.036 3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.273 5.918 2.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.818 6.604 1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.305 5.304 2.062 1.00 0.00 H new ATOM 500 N SER A 35 5.264 6.515 6.808 1.00 0.00 N ATOM 501 CA SER A 35 5.728 5.193 7.308 1.00 0.00 C ATOM 502 C SER A 35 4.632 4.152 7.090 1.00 0.00 C ATOM 503 O SER A 35 3.463 4.421 7.279 1.00 0.00 O ATOM 504 CB SER A 35 6.037 5.296 8.802 1.00 0.00 C ATOM 505 OG SER A 35 7.026 6.294 9.009 1.00 0.00 O ATOM 0 H SER A 35 4.446 6.898 7.282 1.00 0.00 H new ATOM 0 HA SER A 35 6.626 4.895 6.767 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.132 5.544 9.356 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.388 4.336 9.179 1.00 0.00 H new ATOM 0 HG SER A 35 7.225 6.364 9.966 1.00 0.00 H new ATOM 511 N GLY A 36 4.996 2.962 6.693 1.00 0.00 N ATOM 512 CA GLY A 36 3.963 1.918 6.467 1.00 0.00 C ATOM 513 C GLY A 36 4.474 0.544 6.900 1.00 0.00 C ATOM 514 O GLY A 36 5.662 0.292 6.950 1.00 0.00 O ATOM 0 H GLY A 36 5.958 2.672 6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.060 2.167 7.024 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.690 1.893 5.412 1.00 0.00 H new ATOM 518 N TYR A 37 3.570 -0.350 7.206 1.00 0.00 N ATOM 519 CA TYR A 37 3.970 -1.721 7.631 1.00 0.00 C ATOM 520 C TYR A 37 3.169 -2.741 6.821 1.00 0.00 C ATOM 521 O TYR A 37 2.075 -2.462 6.370 1.00 0.00 O ATOM 522 CB TYR A 37 3.663 -1.904 9.119 1.00 0.00 C ATOM 523 CG TYR A 37 4.221 -0.738 9.899 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.579 -0.697 10.230 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.373 0.305 10.291 1.00 0.00 C ATOM 526 CE1 TYR A 37 6.091 0.386 10.955 1.00 0.00 C ATOM 527 CE2 TYR A 37 3.883 1.388 11.015 1.00 0.00 C ATOM 528 CZ TYR A 37 5.243 1.430 11.347 1.00 0.00 C ATOM 529 OH TYR A 37 5.746 2.497 12.062 1.00 0.00 O ATOM 0 H TYR A 37 2.564 -0.186 7.179 1.00 0.00 H new ATOM 0 HA TYR A 37 5.037 -1.864 7.462 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.586 -1.975 9.272 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.098 -2.836 9.478 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.233 -1.501 9.926 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.324 0.273 10.034 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.140 0.416 11.212 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.228 2.192 11.318 1.00 0.00 H new ATOM 0 HH TYR A 37 5.025 3.132 12.252 1.00 0.00 H new ATOM 539 N CYS A 38 3.692 -3.921 6.632 1.00 0.00 N ATOM 540 CA CYS A 38 2.943 -4.944 5.854 1.00 0.00 C ATOM 541 C CYS A 38 2.250 -5.912 6.812 1.00 0.00 C ATOM 542 O CYS A 38 2.872 -6.506 7.671 1.00 0.00 O ATOM 543 CB CYS A 38 3.910 -5.721 4.960 1.00 0.00 C ATOM 544 SG CYS A 38 3.786 -5.106 3.265 1.00 0.00 S ATOM 0 H CYS A 38 4.603 -4.219 6.982 1.00 0.00 H new ATOM 0 HA CYS A 38 2.196 -4.447 5.235 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.931 -5.609 5.326 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.676 -6.785 4.991 1.00 0.00 H new ATOM 549 N GLN A 39 0.964 -6.075 6.663 1.00 0.00 N ATOM 550 CA GLN A 39 0.213 -7.006 7.553 1.00 0.00 C ATOM 551 C GLN A 39 -0.254 -8.214 6.742 1.00 0.00 C ATOM 552 O GLN A 39 0.253 -8.485 5.671 1.00 0.00 O ATOM 553 CB GLN A 39 -1.000 -6.287 8.149 1.00 0.00 C ATOM 554 CG GLN A 39 -0.525 -5.182 9.092 1.00 0.00 C ATOM 555 CD GLN A 39 -1.735 -4.488 9.717 1.00 0.00 C ATOM 556 OE1 GLN A 39 -2.727 -4.256 9.056 1.00 0.00 O ATOM 557 NE2 GLN A 39 -1.697 -4.152 10.977 1.00 0.00 N ATOM 0 H GLN A 39 0.398 -5.601 5.959 1.00 0.00 H new ATOM 0 HA GLN A 39 0.864 -7.338 8.362 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.612 -5.862 7.353 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.627 -6.996 8.689 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.109 -5.603 9.872 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.080 -4.459 8.546 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.864 -4.347 11.532 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.501 -3.694 11.407 1.00 0.00 H new ATOM 566 N ILE A 40 -1.212 -8.943 7.247 1.00 0.00 N ATOM 567 CA ILE A 40 -1.708 -10.141 6.512 1.00 0.00 C ATOM 568 C ILE A 40 -3.160 -9.923 6.086 1.00 0.00 C ATOM 569 O ILE A 40 -3.875 -9.124 6.656 1.00 0.00 O ATOM 570 CB ILE A 40 -1.614 -11.368 7.423 1.00 0.00 C ATOM 571 CG1 ILE A 40 -2.586 -11.226 8.600 1.00 0.00 C ATOM 572 CG2 ILE A 40 -0.188 -11.490 7.960 1.00 0.00 C ATOM 573 CD1 ILE A 40 -2.478 -12.458 9.500 1.00 0.00 C ATOM 0 H ILE A 40 -1.673 -8.760 8.138 1.00 0.00 H new ATOM 0 HA ILE A 40 -1.098 -10.300 5.623 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.874 -12.258 6.850 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.356 -10.325 9.169 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.607 -11.119 8.232 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.117 -12.363 8.609 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.506 -11.600 7.127 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.065 -10.594 8.527 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.169 -12.358 10.337 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.729 -13.350 8.927 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.459 -12.544 9.878 1.00 0.00 H new ATOM 585 N LEU A 41 -3.600 -10.631 5.082 1.00 0.00 N ATOM 586 CA LEU A 41 -4.998 -10.474 4.611 1.00 0.00 C ATOM 587 C LEU A 41 -5.916 -11.392 5.421 1.00 0.00 C ATOM 588 O LEU A 41 -5.531 -12.473 5.818 1.00 0.00 O ATOM 589 CB LEU A 41 -5.072 -10.857 3.135 1.00 0.00 C ATOM 590 CG LEU A 41 -4.081 -10.012 2.332 1.00 0.00 C ATOM 591 CD1 LEU A 41 -4.222 -10.337 0.843 1.00 0.00 C ATOM 592 CD2 LEU A 41 -4.377 -8.527 2.555 1.00 0.00 C ATOM 0 H LEU A 41 -3.045 -11.315 4.567 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.316 -9.439 4.741 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.844 -11.916 3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.084 -10.703 2.760 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.066 -10.236 2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.516 -9.735 0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.013 -11.394 0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.238 -10.113 0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.671 -7.925 1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.392 -8.305 2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.279 -8.292 3.615 1.00 0.00 H new ATOM 604 N GLY A 42 -7.129 -10.975 5.664 1.00 0.00 N ATOM 605 CA GLY A 42 -8.063 -11.834 6.443 1.00 0.00 C ATOM 606 C GLY A 42 -8.096 -13.226 5.815 1.00 0.00 C ATOM 607 O GLY A 42 -8.242 -14.224 6.494 1.00 0.00 O ATOM 0 H GLY A 42 -7.512 -10.080 5.358 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.739 -11.897 7.482 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.062 -11.398 6.446 1.00 0.00 H new ATOM 611 N THR A 43 -7.951 -13.299 4.522 1.00 0.00 N ATOM 612 CA THR A 43 -7.960 -14.621 3.839 1.00 0.00 C ATOM 613 C THR A 43 -6.517 -15.070 3.608 1.00 0.00 C ATOM 614 O THR A 43 -5.730 -15.154 4.531 1.00 0.00 O ATOM 615 CB THR A 43 -8.681 -14.500 2.495 1.00 0.00 C ATOM 616 OG1 THR A 43 -8.029 -13.522 1.697 1.00 0.00 O ATOM 617 CG2 THR A 43 -10.134 -14.084 2.728 1.00 0.00 C ATOM 0 H THR A 43 -7.826 -12.496 3.906 1.00 0.00 H new ATOM 0 HA THR A 43 -8.480 -15.352 4.458 1.00 0.00 H new ATOM 0 HB THR A 43 -8.659 -15.462 1.983 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.488 -13.444 0.835 1.00 0.00 H new ATOM 0 HG21 THR A 43 -10.646 -13.998 1.770 1.00 0.00 H new ATOM 0 HG22 THR A 43 -10.634 -14.835 3.341 1.00 0.00 H new ATOM 0 HG23 THR A 43 -10.159 -13.122 3.240 1.00 0.00 H new ATOM 625 N TYR A 44 -6.161 -15.352 2.383 1.00 0.00 N ATOM 626 CA TYR A 44 -4.766 -15.790 2.091 1.00 0.00 C ATOM 627 C TYR A 44 -4.057 -14.700 1.284 1.00 0.00 C ATOM 628 O TYR A 44 -4.587 -14.190 0.316 1.00 0.00 O ATOM 629 CB TYR A 44 -4.803 -17.085 1.277 1.00 0.00 C ATOM 630 CG TYR A 44 -5.552 -18.144 2.049 1.00 0.00 C ATOM 631 CD1 TYR A 44 -4.889 -18.904 3.020 1.00 0.00 C ATOM 632 CD2 TYR A 44 -6.912 -18.364 1.796 1.00 0.00 C ATOM 633 CE1 TYR A 44 -5.586 -19.884 3.738 1.00 0.00 C ATOM 634 CE2 TYR A 44 -7.608 -19.344 2.512 1.00 0.00 C ATOM 635 CZ TYR A 44 -6.945 -20.105 3.483 1.00 0.00 C ATOM 636 OH TYR A 44 -7.632 -21.071 4.190 1.00 0.00 O ATOM 0 H TYR A 44 -6.777 -15.298 1.572 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.230 -15.962 3.024 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.287 -16.909 0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -3.789 -17.423 1.066 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.840 -18.735 3.215 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.424 -17.777 1.048 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.075 -20.469 4.488 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.656 -19.514 2.316 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.565 -21.094 3.891 1.00 0.00 H new ATOM 646 N GLY A 45 -2.865 -14.337 1.674 1.00 0.00 N ATOM 647 CA GLY A 45 -2.123 -13.278 0.930 1.00 0.00 C ATOM 648 C GLY A 45 -1.535 -12.271 1.921 1.00 0.00 C ATOM 649 O GLY A 45 -1.445 -12.531 3.105 1.00 0.00 O ATOM 0 H GLY A 45 -2.372 -14.728 2.477 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.327 -13.727 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.792 -12.771 0.235 1.00 0.00 H new ATOM 653 N ASN A 46 -1.135 -11.121 1.448 1.00 0.00 N ATOM 654 CA ASN A 46 -0.557 -10.097 2.360 1.00 0.00 C ATOM 655 C ASN A 46 -1.059 -8.710 1.950 1.00 0.00 C ATOM 656 O ASN A 46 -1.595 -8.529 0.875 1.00 0.00 O ATOM 657 CB ASN A 46 0.971 -10.131 2.272 1.00 0.00 C ATOM 658 CG ASN A 46 1.568 -9.611 3.581 1.00 0.00 C ATOM 659 OD1 ASN A 46 1.742 -8.326 3.741 1.00 0.00 O flip ATOM 660 ND2 ASN A 46 1.872 -10.379 4.471 1.00 0.00 N flip ATOM 0 H ASN A 46 -1.185 -10.848 0.467 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.864 -10.310 3.384 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.313 -11.149 2.083 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.312 -9.520 1.436 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.737 -11.382 4.347 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.263 -10.021 5.342 1.00 0.00 H new ATOM 667 N GLY A 47 -0.892 -7.728 2.794 1.00 0.00 N ATOM 668 CA GLY A 47 -1.363 -6.357 2.443 1.00 0.00 C ATOM 669 C GLY A 47 -0.334 -5.323 2.905 1.00 0.00 C ATOM 670 O GLY A 47 0.511 -5.599 3.735 1.00 0.00 O ATOM 0 H GLY A 47 -0.451 -7.815 3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.513 -6.278 1.366 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.326 -6.161 2.914 1.00 0.00 H new ATOM 674 N CYS A 48 -0.403 -4.131 2.374 1.00 0.00 N ATOM 675 CA CYS A 48 0.562 -3.070 2.777 1.00 0.00 C ATOM 676 C CYS A 48 -0.153 -2.031 3.642 1.00 0.00 C ATOM 677 O CYS A 48 -1.251 -1.607 3.339 1.00 0.00 O ATOM 678 CB CYS A 48 1.126 -2.391 1.528 1.00 0.00 C ATOM 679 SG CYS A 48 2.769 -3.056 1.164 1.00 0.00 S ATOM 0 H CYS A 48 -1.090 -3.847 1.675 1.00 0.00 H new ATOM 0 HA CYS A 48 1.376 -3.518 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.460 -2.555 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.185 -1.314 1.683 1.00 0.00 H new ATOM 684 N TRP A 49 0.462 -1.619 4.718 1.00 0.00 N ATOM 685 CA TRP A 49 -0.173 -0.609 5.606 1.00 0.00 C ATOM 686 C TRP A 49 0.622 0.695 5.531 1.00 0.00 C ATOM 687 O TRP A 49 1.800 0.720 5.819 1.00 0.00 O ATOM 688 CB TRP A 49 -0.148 -1.133 7.044 1.00 0.00 C ATOM 689 CG TRP A 49 -1.253 -0.508 7.832 1.00 0.00 C ATOM 690 CD1 TRP A 49 -1.173 0.672 8.486 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.596 -1.018 8.065 1.00 0.00 C ATOM 692 NE1 TRP A 49 -2.386 0.922 9.103 1.00 0.00 N ATOM 693 CE2 TRP A 49 -3.296 -0.092 8.873 1.00 0.00 C ATOM 694 CE3 TRP A 49 -3.267 -2.183 7.655 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -4.618 -0.315 9.262 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -4.596 -2.411 8.044 1.00 0.00 C ATOM 697 CH2 TRP A 49 -5.270 -1.480 8.845 1.00 0.00 C ATOM 0 H TRP A 49 1.381 -1.942 5.020 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.201 -0.429 5.293 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -0.256 -2.218 7.047 1.00 0.00 H new ATOM 0 HB3 TRP A 49 0.813 -0.907 7.506 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -0.305 1.314 8.521 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.584 1.753 9.660 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.757 -2.907 7.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -5.133 0.406 9.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -5.102 -3.310 7.724 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -6.293 -1.662 9.140 1.00 0.00 H new ATOM 708 N CYS A 50 -0.008 1.780 5.153 1.00 0.00 N ATOM 709 CA CYS A 50 0.725 3.079 5.070 1.00 0.00 C ATOM 710 C CYS A 50 -0.009 4.135 5.902 1.00 0.00 C ATOM 711 O CYS A 50 -1.206 4.308 5.783 1.00 0.00 O ATOM 712 CB CYS A 50 0.824 3.533 3.614 1.00 0.00 C ATOM 713 SG CYS A 50 2.335 4.510 3.400 1.00 0.00 S ATOM 0 H CYS A 50 -0.995 1.821 4.899 1.00 0.00 H new ATOM 0 HA CYS A 50 1.733 2.949 5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.838 2.668 2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.049 4.127 3.345 1.00 0.00 H new ATOM 718 N ILE A 51 0.702 4.829 6.756 1.00 0.00 N ATOM 719 CA ILE A 51 0.055 5.861 7.615 1.00 0.00 C ATOM 720 C ILE A 51 0.684 7.237 7.372 1.00 0.00 C ATOM 721 O ILE A 51 1.889 7.373 7.248 1.00 0.00 O ATOM 722 CB ILE A 51 0.238 5.469 9.082 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.368 4.082 9.311 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.472 6.489 9.976 1.00 0.00 C ATOM 725 CD1 ILE A 51 0.570 3.249 10.188 1.00 0.00 C ATOM 0 H ILE A 51 1.707 4.722 6.894 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.005 5.917 7.368 1.00 0.00 H new ATOM 0 HB ILE A 51 1.300 5.451 9.327 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.343 4.175 9.790 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.528 3.582 8.356 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.342 6.210 11.021 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.046 7.478 9.809 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.535 6.506 9.735 1.00 0.00 H new ATOM 0 HD11 ILE A 51 0.136 2.262 10.350 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.535 3.145 9.692 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.708 3.746 11.148 1.00 0.00 H new ATOM 737 N ALA A 52 -0.131 8.262 7.314 1.00 0.00 N ATOM 738 CA ALA A 52 0.395 9.640 7.091 1.00 0.00 C ATOM 739 C ALA A 52 -0.730 10.655 7.291 1.00 0.00 C ATOM 740 O ALA A 52 -0.592 11.612 8.028 1.00 0.00 O ATOM 741 CB ALA A 52 0.926 9.769 5.665 1.00 0.00 C ATOM 0 H ALA A 52 -1.144 8.200 7.413 1.00 0.00 H new ATOM 0 HA ALA A 52 1.200 9.830 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.309 10.778 5.509 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.729 9.048 5.509 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.120 9.573 4.958 1.00 0.00 H new ATOM 747 N LEU A 53 -1.836 10.458 6.628 1.00 0.00 N ATOM 748 CA LEU A 53 -2.975 11.412 6.761 1.00 0.00 C ATOM 749 C LEU A 53 -4.254 10.651 7.116 1.00 0.00 C ATOM 750 O LEU A 53 -5.096 10.406 6.274 1.00 0.00 O ATOM 751 CB LEU A 53 -3.174 12.145 5.433 1.00 0.00 C ATOM 752 CG LEU A 53 -4.239 13.231 5.601 1.00 0.00 C ATOM 753 CD1 LEU A 53 -3.700 14.361 6.484 1.00 0.00 C ATOM 754 CD2 LEU A 53 -4.608 13.793 4.226 1.00 0.00 C ATOM 0 H LEU A 53 -2.001 9.674 5.997 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.754 12.129 7.552 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -2.234 12.591 5.107 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.478 11.440 4.659 1.00 0.00 H new ATOM 0 HG LEU A 53 -5.121 12.799 6.073 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -4.464 15.130 6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.436 13.963 7.464 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.815 14.796 6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.367 14.567 4.341 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -3.721 14.220 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -4.999 12.992 3.599 1.00 0.00 H new ATOM 766 N PRO A 54 -4.396 10.288 8.360 1.00 0.00 N ATOM 767 CA PRO A 54 -5.593 9.548 8.858 1.00 0.00 C ATOM 768 C PRO A 54 -6.899 10.262 8.518 1.00 0.00 C ATOM 769 O PRO A 54 -6.901 11.381 8.045 1.00 0.00 O ATOM 770 CB PRO A 54 -5.398 9.497 10.373 1.00 0.00 C ATOM 771 CG PRO A 54 -3.937 9.705 10.601 1.00 0.00 C ATOM 772 CD PRO A 54 -3.425 10.545 9.431 1.00 0.00 C ATOM 0 HA PRO A 54 -5.671 8.563 8.397 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -5.985 10.270 10.869 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -5.725 8.539 10.778 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -3.762 10.214 11.549 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.413 8.750 10.650 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -3.384 11.604 9.687 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.418 10.249 9.137 1.00 0.00 H new ATOM 780 N ASP A 55 -8.008 9.616 8.747 1.00 0.00 N ATOM 781 CA ASP A 55 -9.317 10.247 8.431 1.00 0.00 C ATOM 782 C ASP A 55 -9.363 10.565 6.938 1.00 0.00 C ATOM 783 O ASP A 55 -8.360 10.880 6.329 1.00 0.00 O ATOM 784 CB ASP A 55 -9.483 11.537 9.239 1.00 0.00 C ATOM 785 CG ASP A 55 -10.931 12.020 9.137 1.00 0.00 C ATOM 786 OD1 ASP A 55 -11.731 11.307 8.551 1.00 0.00 O ATOM 787 OD2 ASP A 55 -11.216 13.092 9.643 1.00 0.00 O ATOM 0 H ASP A 55 -8.063 8.676 9.140 1.00 0.00 H new ATOM 0 HA ASP A 55 -10.126 9.564 8.690 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.219 11.362 10.282 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.805 12.304 8.863 1.00 0.00 H new ATOM 792 N ASN A 56 -10.515 10.478 6.343 1.00 0.00 N ATOM 793 CA ASN A 56 -10.620 10.766 4.890 1.00 0.00 C ATOM 794 C ASN A 56 -9.805 9.732 4.114 1.00 0.00 C ATOM 795 O ASN A 56 -9.018 10.062 3.250 1.00 0.00 O ATOM 796 CB ASN A 56 -10.068 12.162 4.615 1.00 0.00 C ATOM 797 CG ASN A 56 -10.715 12.717 3.350 1.00 0.00 C ATOM 798 OD1 ASN A 56 -11.184 11.971 2.515 1.00 0.00 O ATOM 799 ND2 ASN A 56 -10.767 14.005 3.177 1.00 0.00 N ATOM 0 H ASN A 56 -11.390 10.220 6.800 1.00 0.00 H new ATOM 0 HA ASN A 56 -11.663 10.718 4.576 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.271 12.819 5.460 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.985 12.121 4.496 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -11.202 14.390 2.339 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -10.372 14.630 3.880 1.00 0.00 H new ATOM 806 N VAL A 57 -9.988 8.479 4.427 1.00 0.00 N ATOM 807 CA VAL A 57 -9.229 7.410 3.727 1.00 0.00 C ATOM 808 C VAL A 57 -10.172 6.648 2.782 1.00 0.00 C ATOM 809 O VAL A 57 -10.953 5.828 3.219 1.00 0.00 O ATOM 810 CB VAL A 57 -8.666 6.444 4.771 1.00 0.00 C ATOM 811 CG1 VAL A 57 -9.661 6.305 5.923 1.00 0.00 C ATOM 812 CG2 VAL A 57 -8.430 5.073 4.132 1.00 0.00 C ATOM 0 H VAL A 57 -10.636 8.150 5.143 1.00 0.00 H new ATOM 0 HA VAL A 57 -8.416 7.848 3.148 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.720 6.832 5.150 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.261 5.617 6.668 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.826 7.280 6.381 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.607 5.919 5.542 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.029 4.388 4.879 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.373 4.682 3.750 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.719 5.172 3.311 1.00 0.00 H new ATOM 822 N PRO A 58 -10.104 6.904 1.493 1.00 0.00 N ATOM 823 CA PRO A 58 -10.957 6.219 0.498 1.00 0.00 C ATOM 824 C PRO A 58 -10.268 4.970 -0.041 1.00 0.00 C ATOM 825 O PRO A 58 -9.117 5.006 -0.429 1.00 0.00 O ATOM 826 CB PRO A 58 -11.093 7.266 -0.598 1.00 0.00 C ATOM 827 CG PRO A 58 -9.780 7.978 -0.596 1.00 0.00 C ATOM 828 CD PRO A 58 -9.211 7.862 0.826 1.00 0.00 C ATOM 0 HA PRO A 58 -11.910 5.882 0.905 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -11.294 6.805 -1.565 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -11.917 7.950 -0.394 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -9.099 7.534 -1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -9.907 9.023 -0.877 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -8.181 7.506 0.815 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -9.210 8.826 1.335 1.00 0.00 H new ATOM 836 N ILE A 59 -10.945 3.867 -0.057 1.00 0.00 N ATOM 837 CA ILE A 59 -10.307 2.625 -0.557 1.00 0.00 C ATOM 838 C ILE A 59 -9.964 2.759 -2.043 1.00 0.00 C ATOM 839 O ILE A 59 -8.999 2.190 -2.511 1.00 0.00 O ATOM 840 CB ILE A 59 -11.256 1.455 -0.354 1.00 0.00 C ATOM 841 CG1 ILE A 59 -11.513 1.269 1.138 1.00 0.00 C ATOM 842 CG2 ILE A 59 -10.605 0.202 -0.914 1.00 0.00 C ATOM 843 CD1 ILE A 59 -13.016 1.338 1.412 1.00 0.00 C ATOM 0 H ILE A 59 -11.912 3.768 0.253 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.385 2.453 -0.002 1.00 0.00 H new ATOM 0 HB ILE A 59 -12.201 1.644 -0.863 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -11.116 0.309 1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -10.994 2.041 1.706 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -11.273 -0.648 -0.776 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -10.407 0.339 -1.977 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.667 0.014 -0.391 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -13.198 1.205 2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -13.399 2.309 1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -13.524 0.550 0.856 1.00 0.00 H new ATOM 855 N ARG A 60 -10.751 3.488 -2.790 1.00 0.00 N ATOM 856 CA ARG A 60 -10.466 3.638 -4.249 1.00 0.00 C ATOM 857 C ARG A 60 -10.375 2.254 -4.886 1.00 0.00 C ATOM 858 O ARG A 60 -10.097 2.117 -6.061 1.00 0.00 O ATOM 859 CB ARG A 60 -9.125 4.344 -4.442 1.00 0.00 C ATOM 860 CG ARG A 60 -9.152 5.719 -3.782 1.00 0.00 C ATOM 861 CD ARG A 60 -7.767 6.346 -3.918 1.00 0.00 C ATOM 862 NE ARG A 60 -7.726 7.641 -3.184 1.00 0.00 N ATOM 863 CZ ARG A 60 -6.578 8.190 -2.894 1.00 0.00 C ATOM 864 NH1 ARG A 60 -5.466 7.604 -3.246 1.00 0.00 N ATOM 865 NH2 ARG A 60 -6.542 9.326 -2.251 1.00 0.00 N ATOM 0 H ARG A 60 -11.576 3.985 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 60 -11.263 4.220 -4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.324 3.742 -4.012 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -8.910 4.448 -5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.903 6.352 -4.255 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.426 5.630 -2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.010 5.669 -3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.532 6.506 -4.970 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.595 8.099 -2.908 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.494 6.717 -3.748 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.569 8.034 -3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.411 9.784 -1.976 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.645 9.755 -2.024 1.00 0.00 H new ATOM 879 N ILE A 61 -10.580 1.226 -4.110 1.00 0.00 N ATOM 880 CA ILE A 61 -10.480 -0.153 -4.652 1.00 0.00 C ATOM 881 C ILE A 61 -11.717 -0.957 -4.246 1.00 0.00 C ATOM 882 O ILE A 61 -11.691 -1.716 -3.298 1.00 0.00 O ATOM 883 CB ILE A 61 -9.225 -0.803 -4.079 1.00 0.00 C ATOM 884 CG1 ILE A 61 -7.996 -0.236 -4.787 1.00 0.00 C ATOM 885 CG2 ILE A 61 -9.282 -2.317 -4.284 1.00 0.00 C ATOM 886 CD1 ILE A 61 -6.888 0.012 -3.763 1.00 0.00 C ATOM 0 H ILE A 61 -10.814 1.285 -3.119 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.423 -0.128 -5.740 1.00 0.00 H new ATOM 0 HB ILE A 61 -9.164 -0.591 -3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -7.650 -0.932 -5.552 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.252 0.694 -5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -8.382 -2.774 -3.872 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -10.159 -2.720 -3.777 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -9.346 -2.538 -5.349 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.010 0.417 -4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -7.237 0.724 -3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -6.626 -0.927 -3.276 1.00 0.00 H new ATOM 898 N PRO A 62 -12.795 -0.785 -4.961 1.00 0.00 N ATOM 899 CA PRO A 62 -14.072 -1.497 -4.683 1.00 0.00 C ATOM 900 C PRO A 62 -14.091 -2.899 -5.298 1.00 0.00 C ATOM 901 O PRO A 62 -14.982 -3.248 -6.046 1.00 0.00 O ATOM 902 CB PRO A 62 -15.112 -0.602 -5.347 1.00 0.00 C ATOM 903 CG PRO A 62 -14.401 0.031 -6.501 1.00 0.00 C ATOM 904 CD PRO A 62 -12.919 0.111 -6.122 1.00 0.00 C ATOM 0 HA PRO A 62 -14.242 -1.653 -3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -15.973 -1.180 -5.683 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -15.485 0.151 -4.653 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -14.536 -0.558 -7.408 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -14.802 1.024 -6.704 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -12.280 -0.211 -6.944 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -12.626 1.131 -5.871 1.00 0.00 H new ATOM 912 N GLY A 63 -13.105 -3.698 -4.997 1.00 0.00 N ATOM 913 CA GLY A 63 -13.054 -5.069 -5.574 1.00 0.00 C ATOM 914 C GLY A 63 -12.268 -5.016 -6.882 1.00 0.00 C ATOM 915 O GLY A 63 -12.082 -6.010 -7.556 1.00 0.00 O ATOM 0 H GLY A 63 -12.332 -3.460 -4.376 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -12.579 -5.757 -4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -14.062 -5.442 -5.753 1.00 0.00 H new ATOM 919 N LYS A 64 -11.807 -3.850 -7.239 1.00 0.00 N ATOM 920 CA LYS A 64 -11.028 -3.696 -8.497 1.00 0.00 C ATOM 921 C LYS A 64 -9.792 -4.593 -8.453 1.00 0.00 C ATOM 922 O LYS A 64 -9.424 -5.212 -9.432 1.00 0.00 O ATOM 923 CB LYS A 64 -10.591 -2.237 -8.628 1.00 0.00 C ATOM 924 CG LYS A 64 -9.845 -2.038 -9.944 1.00 0.00 C ATOM 925 CD LYS A 64 -9.334 -0.600 -10.021 1.00 0.00 C ATOM 926 CE LYS A 64 -8.669 -0.375 -11.377 1.00 0.00 C ATOM 927 NZ LYS A 64 -8.047 0.980 -11.409 1.00 0.00 N ATOM 0 H LYS A 64 -11.938 -2.990 -6.707 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.645 -3.981 -9.349 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.462 -1.582 -8.590 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.949 -1.963 -7.790 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -9.011 -2.737 -10.012 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.506 -2.247 -10.785 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -10.159 0.099 -9.887 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -8.622 -0.411 -9.218 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.911 -1.139 -11.553 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -9.406 -0.467 -12.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.594 1.132 -12.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.780 1.702 -11.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.332 1.052 -10.657 1.00 0.00 H new ATOM 941 N CYS A 65 -9.148 -4.666 -7.324 1.00 0.00 N ATOM 942 CA CYS A 65 -7.933 -5.520 -7.208 1.00 0.00 C ATOM 943 C CYS A 65 -8.298 -6.972 -7.519 1.00 0.00 C ATOM 944 O CYS A 65 -7.505 -7.721 -8.055 1.00 0.00 O ATOM 945 CB CYS A 65 -7.386 -5.421 -5.784 1.00 0.00 C ATOM 946 SG CYS A 65 -5.849 -6.369 -5.656 1.00 0.00 S ATOM 0 H CYS A 65 -9.411 -4.170 -6.473 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.176 -5.181 -7.915 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -7.204 -4.378 -5.525 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -8.120 -5.802 -5.074 1.00 0.00 H new ATOM 951 N HIS A 66 -9.493 -7.376 -7.187 1.00 0.00 N ATOM 952 CA HIS A 66 -9.910 -8.780 -7.464 1.00 0.00 C ATOM 953 C HIS A 66 -11.379 -8.801 -7.891 1.00 0.00 C ATOM 954 O HIS A 66 -12.219 -8.476 -7.068 1.00 0.00 O ATOM 955 CB HIS A 66 -9.736 -9.624 -6.200 1.00 0.00 C ATOM 956 CG HIS A 66 -8.302 -9.562 -5.747 1.00 0.00 C ATOM 957 ND1 HIS A 66 -7.278 -10.181 -6.450 1.00 0.00 N ATOM 958 CD2 HIS A 66 -7.706 -8.960 -4.667 1.00 0.00 C ATOM 959 CE1 HIS A 66 -6.129 -9.940 -5.790 1.00 0.00 C ATOM 960 NE2 HIS A 66 -6.338 -9.202 -4.699 1.00 0.00 N ATOM 961 OXT HIS A 66 -11.639 -9.141 -9.033 1.00 0.00 O ATOM 0 H HIS A 66 -10.199 -6.795 -6.736 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.292 -9.190 -8.263 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.393 -9.257 -5.412 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.021 -10.657 -6.398 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -8.220 -8.387 -3.910 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -5.160 -10.299 -6.105 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -5.640 -8.882 -4.028 1.00 0.00 H new