USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.594 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.65 K(o=-1.7,f=-8.3!) USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.0568 (180deg=-0.374) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0.023) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.261 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.468 12.916 -1.329 1.00 0.00 N ATOM 2 CA ASP A 1 -11.841 13.976 -2.162 1.00 0.00 C ATOM 3 C ASP A 1 -10.786 13.390 -3.097 1.00 0.00 C ATOM 4 O ASP A 1 -10.858 13.563 -4.313 1.00 0.00 O ATOM 5 CB ASP A 1 -11.206 15.013 -1.234 1.00 0.00 C ATOM 6 CG ASP A 1 -12.233 15.944 -0.621 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.892 16.685 -1.381 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.379 15.933 0.620 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.181 13.342 -0.703 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.924 12.214 -1.946 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.738 12.449 -0.754 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.606 14.444 -2.782 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.663 14.502 -0.439 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.476 15.599 -1.793 1.00 0.00 H new ATOM 15 N ARG A 2 -9.810 12.696 -2.518 1.00 0.00 N ATOM 16 CA ARG A 2 -8.740 12.082 -3.295 1.00 0.00 C ATOM 17 C ARG A 2 -7.770 11.342 -2.382 1.00 0.00 C ATOM 18 O ARG A 2 -7.006 11.959 -1.638 1.00 0.00 O ATOM 19 CB ARG A 2 -7.989 13.141 -4.105 1.00 0.00 C ATOM 20 CG ARG A 2 -6.863 12.574 -4.955 1.00 0.00 C ATOM 21 CD ARG A 2 -7.346 12.209 -6.349 1.00 0.00 C ATOM 22 NE ARG A 2 -7.529 10.768 -6.506 1.00 0.00 N ATOM 23 CZ ARG A 2 -7.767 10.173 -7.673 1.00 0.00 C ATOM 24 NH1 ARG A 2 -7.852 10.891 -8.786 1.00 0.00 N ATOM 25 NH2 ARG A 2 -7.922 8.857 -7.727 1.00 0.00 N ATOM 0 H ARG A 2 -9.739 12.545 -1.512 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.189 11.366 -3.983 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.696 13.659 -4.753 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.578 13.885 -3.422 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.057 13.305 -5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.449 11.690 -4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.288 12.718 -6.551 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.627 12.565 -7.087 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.471 10.183 -5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.735 11.904 -8.750 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.034 10.430 -9.677 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.859 8.301 -6.874 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.104 8.401 -8.621 1.00 0.00 H new ATOM 39 N ASP A 3 -7.805 10.018 -2.447 1.00 0.00 N ATOM 40 CA ASP A 3 -6.928 9.189 -1.628 1.00 0.00 C ATOM 41 C ASP A 3 -5.560 9.035 -2.286 1.00 0.00 C ATOM 42 O ASP A 3 -4.599 9.701 -1.902 1.00 0.00 O ATOM 43 CB ASP A 3 -7.546 7.803 -1.371 1.00 0.00 C ATOM 44 CG ASP A 3 -8.765 7.511 -2.228 1.00 0.00 C ATOM 45 OD1 ASP A 3 -8.668 7.648 -3.466 1.00 0.00 O ATOM 46 OD2 ASP A 3 -9.817 7.147 -1.660 1.00 0.00 O ATOM 0 H ASP A 3 -8.431 9.494 -3.058 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.805 9.692 -0.669 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.791 7.038 -1.555 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.825 7.728 -0.320 1.00 0.00 H new ATOM 51 N SER A 4 -5.480 8.155 -3.278 1.00 0.00 N ATOM 52 CA SER A 4 -4.228 7.917 -3.988 1.00 0.00 C ATOM 53 C SER A 4 -3.121 7.506 -3.021 1.00 0.00 C ATOM 54 O SER A 4 -2.204 8.280 -2.746 1.00 0.00 O ATOM 55 CB SER A 4 -3.809 9.169 -4.760 1.00 0.00 C ATOM 56 OG SER A 4 -2.708 8.901 -5.610 1.00 0.00 O ATOM 0 H SER A 4 -6.266 7.595 -3.609 1.00 0.00 H new ATOM 0 HA SER A 4 -4.390 7.101 -4.693 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.649 9.533 -5.352 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.546 9.961 -4.059 1.00 0.00 H new ATOM 0 HG SER A 4 -2.461 9.717 -6.093 1.00 0.00 H new ATOM 62 N CYS A 5 -3.216 6.285 -2.505 1.00 0.00 N ATOM 63 CA CYS A 5 -2.227 5.771 -1.566 1.00 0.00 C ATOM 64 C CYS A 5 -0.854 5.633 -2.225 1.00 0.00 C ATOM 65 O CYS A 5 0.163 5.534 -1.540 1.00 0.00 O ATOM 66 CB CYS A 5 -2.677 4.420 -1.009 1.00 0.00 C ATOM 67 SG CYS A 5 -4.262 4.479 -0.112 1.00 0.00 S ATOM 0 H CYS A 5 -3.969 5.633 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.141 6.486 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.763 3.710 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.906 4.040 -0.339 1.00 0.00 H new ATOM 72 N VAL A 6 -0.830 5.627 -3.557 1.00 0.00 N ATOM 73 CA VAL A 6 0.421 5.500 -4.300 1.00 0.00 C ATOM 74 C VAL A 6 1.460 6.506 -3.816 1.00 0.00 C ATOM 75 O VAL A 6 2.655 6.215 -3.792 1.00 0.00 O ATOM 76 CB VAL A 6 0.204 5.695 -5.808 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.456 5.312 -6.583 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.999 4.897 -6.290 1.00 0.00 C ATOM 0 H VAL A 6 -1.661 5.708 -4.142 1.00 0.00 H new ATOM 0 HA VAL A 6 0.787 4.489 -4.120 1.00 0.00 H new ATOM 0 HB VAL A 6 0.001 6.750 -5.990 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.282 5.457 -7.649 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.288 5.939 -6.262 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.695 4.266 -6.393 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.133 5.051 -7.361 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.835 3.837 -6.094 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.892 5.230 -5.761 1.00 0.00 H new ATOM 88 N ASP A 7 0.995 7.689 -3.431 1.00 0.00 N ATOM 89 CA ASP A 7 1.883 8.740 -2.945 1.00 0.00 C ATOM 90 C ASP A 7 1.454 9.215 -1.561 1.00 0.00 C ATOM 91 O ASP A 7 1.591 10.391 -1.228 1.00 0.00 O ATOM 92 CB ASP A 7 1.896 9.917 -3.922 1.00 0.00 C ATOM 93 CG ASP A 7 3.290 10.471 -4.142 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.877 11.005 -3.177 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.794 10.372 -5.281 1.00 0.00 O ATOM 0 H ASP A 7 0.008 7.945 -3.446 1.00 0.00 H new ATOM 0 HA ASP A 7 2.890 8.328 -2.872 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.480 9.597 -4.877 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.250 10.708 -3.542 1.00 0.00 H new ATOM 100 N LYS A 8 0.932 8.291 -0.760 1.00 0.00 N ATOM 101 CA LYS A 8 0.480 8.616 0.587 1.00 0.00 C ATOM 102 C LYS A 8 0.966 7.576 1.593 1.00 0.00 C ATOM 103 O LYS A 8 1.471 7.921 2.661 1.00 0.00 O ATOM 104 CB LYS A 8 -1.047 8.705 0.627 1.00 0.00 C ATOM 105 CG LYS A 8 -1.569 9.785 1.561 1.00 0.00 C ATOM 106 CD LYS A 8 -2.675 9.260 2.462 1.00 0.00 C ATOM 107 CE LYS A 8 -3.988 9.120 1.708 1.00 0.00 C ATOM 108 NZ LYS A 8 -4.981 8.311 2.468 1.00 0.00 N ATOM 0 H LYS A 8 0.812 7.312 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 8 0.902 9.583 0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.418 8.897 -0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.451 7.741 0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.750 10.165 2.172 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.944 10.624 0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.384 8.292 2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.809 9.936 3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.401 10.109 1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.803 8.653 0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.862 8.239 1.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.598 7.359 2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.177 8.770 3.381 1.00 0.00 H new ATOM 122 N SER A 9 0.809 6.303 1.245 1.00 0.00 N ATOM 123 CA SER A 9 1.231 5.214 2.118 1.00 0.00 C ATOM 124 C SER A 9 2.512 4.566 1.605 1.00 0.00 C ATOM 125 O SER A 9 2.551 4.040 0.492 1.00 0.00 O ATOM 126 CB SER A 9 0.124 4.163 2.227 1.00 0.00 C ATOM 127 OG SER A 9 0.145 3.529 3.494 1.00 0.00 O ATOM 0 H SER A 9 0.393 6.000 0.364 1.00 0.00 H new ATOM 0 HA SER A 9 1.428 5.631 3.106 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.846 4.634 2.069 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.248 3.417 1.442 1.00 0.00 H new ATOM 0 HG SER A 9 -0.573 2.863 3.539 1.00 0.00 H new ATOM 133 N ARG A 10 3.559 4.609 2.422 1.00 0.00 N ATOM 134 CA ARG A 10 4.840 4.030 2.060 1.00 0.00 C ATOM 135 C ARG A 10 4.728 2.524 1.854 1.00 0.00 C ATOM 136 O ARG A 10 3.826 1.879 2.389 1.00 0.00 O ATOM 137 CB ARG A 10 5.857 4.328 3.156 1.00 0.00 C ATOM 138 CG ARG A 10 7.295 4.158 2.717 1.00 0.00 C ATOM 139 CD ARG A 10 7.749 5.301 1.825 1.00 0.00 C ATOM 140 NE ARG A 10 9.144 5.663 2.067 1.00 0.00 N ATOM 141 CZ ARG A 10 10.177 4.887 1.749 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.978 3.710 1.170 1.00 0.00 N ATOM 143 NH2 ARG A 10 11.413 5.290 2.010 1.00 0.00 N ATOM 0 H ARG A 10 3.541 5.043 3.345 1.00 0.00 H new ATOM 0 HA ARG A 10 5.166 4.474 1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.712 5.350 3.505 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.666 3.671 4.005 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.939 4.103 3.594 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.403 3.214 2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.624 5.017 0.780 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.114 6.170 1.997 1.00 0.00 H new ATOM 0 HE ARG A 10 9.337 6.563 2.505 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.029 3.396 0.966 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.774 3.119 0.928 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.571 6.194 2.454 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.205 4.696 1.767 1.00 0.00 H new ATOM 157 N CYS A 11 5.654 1.970 1.080 1.00 0.00 N ATOM 158 CA CYS A 11 5.666 0.539 0.806 1.00 0.00 C ATOM 159 C CYS A 11 7.082 -0.018 0.912 1.00 0.00 C ATOM 160 O CYS A 11 8.044 0.732 1.076 1.00 0.00 O ATOM 161 CB CYS A 11 5.100 0.258 -0.587 1.00 0.00 C ATOM 162 SG CYS A 11 4.267 -1.351 -0.741 1.00 0.00 S ATOM 0 H CYS A 11 6.407 2.491 0.631 1.00 0.00 H new ATOM 0 HA CYS A 11 5.040 0.046 1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.394 1.047 -0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.911 0.306 -1.313 1.00 0.00 H new ATOM 167 N ALA A 12 7.203 -1.337 0.814 1.00 0.00 N ATOM 168 CA ALA A 12 8.500 -1.994 0.894 1.00 0.00 C ATOM 169 C ALA A 12 9.132 -2.104 -0.490 1.00 0.00 C ATOM 170 O ALA A 12 8.598 -1.580 -1.467 1.00 0.00 O ATOM 171 CB ALA A 12 8.351 -3.370 1.525 1.00 0.00 C ATOM 0 H ALA A 12 6.417 -1.972 0.679 1.00 0.00 H new ATOM 0 HA ALA A 12 9.158 -1.392 1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.327 -3.853 1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.940 -3.267 2.529 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.679 -3.978 0.918 1.00 0.00 H new ATOM 177 N LYS A 13 10.273 -2.782 -0.569 1.00 0.00 N ATOM 178 CA LYS A 13 10.977 -2.953 -1.829 1.00 0.00 C ATOM 179 C LYS A 13 10.045 -3.472 -2.922 1.00 0.00 C ATOM 180 O LYS A 13 10.036 -2.953 -4.037 1.00 0.00 O ATOM 181 CB LYS A 13 12.146 -3.910 -1.631 1.00 0.00 C ATOM 182 CG LYS A 13 13.347 -3.591 -2.501 1.00 0.00 C ATOM 183 CD LYS A 13 14.647 -3.969 -1.810 1.00 0.00 C ATOM 184 CE LYS A 13 14.824 -3.226 -0.495 1.00 0.00 C ATOM 185 NZ LYS A 13 14.993 -4.159 0.653 1.00 0.00 N ATOM 0 H LYS A 13 10.729 -3.222 0.230 1.00 0.00 H new ATOM 0 HA LYS A 13 11.351 -1.981 -2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.450 -3.887 -0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.813 -4.926 -1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.266 -4.127 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.355 -2.527 -2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.662 -5.043 -1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.487 -3.747 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.693 -2.572 -0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.958 -2.588 -0.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.111 -3.613 1.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.153 -4.766 0.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.834 -4.751 0.498 1.00 0.00 H new ATOM 199 N TYR A 14 9.264 -4.496 -2.598 1.00 0.00 N ATOM 200 CA TYR A 14 8.329 -5.079 -3.558 1.00 0.00 C ATOM 201 C TYR A 14 7.672 -6.331 -2.993 1.00 0.00 C ATOM 202 O TYR A 14 8.240 -7.013 -2.140 1.00 0.00 O ATOM 203 CB TYR A 14 9.031 -5.417 -4.882 1.00 0.00 C ATOM 204 CG TYR A 14 10.502 -5.757 -4.745 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.985 -6.439 -3.634 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.409 -5.392 -5.733 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.326 -6.747 -3.511 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.752 -5.697 -5.619 1.00 0.00 C ATOM 209 CZ TYR A 14 13.206 -6.374 -4.506 1.00 0.00 C ATOM 210 OH TYR A 14 14.542 -6.679 -4.388 1.00 0.00 O ATOM 0 H TYR A 14 9.258 -4.940 -1.680 1.00 0.00 H new ATOM 0 HA TYR A 14 7.558 -4.333 -3.751 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.518 -6.260 -5.346 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.929 -4.569 -5.560 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.299 -6.733 -2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.058 -4.861 -6.605 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.684 -7.277 -2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.443 -5.407 -6.397 1.00 0.00 H new ATOM 0 HH TYR A 14 15.024 -6.347 -5.174 1.00 0.00 H new ATOM 220 N GLY A 15 6.472 -6.634 -3.477 1.00 0.00 N ATOM 221 CA GLY A 15 5.764 -7.811 -3.011 1.00 0.00 C ATOM 222 C GLY A 15 4.450 -7.479 -2.332 1.00 0.00 C ATOM 223 O GLY A 15 3.659 -6.686 -2.843 1.00 0.00 O ATOM 0 H GLY A 15 5.978 -6.087 -4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.573 -8.472 -3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.399 -8.359 -2.314 1.00 0.00 H new ATOM 227 N TYR A 16 4.216 -8.097 -1.178 1.00 0.00 N ATOM 228 CA TYR A 16 2.987 -7.878 -0.424 1.00 0.00 C ATOM 229 C TYR A 16 3.225 -6.943 0.758 1.00 0.00 C ATOM 230 O TYR A 16 4.193 -7.100 1.503 1.00 0.00 O ATOM 231 CB TYR A 16 2.435 -9.215 0.072 1.00 0.00 C ATOM 232 CG TYR A 16 0.995 -9.153 0.529 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.631 -8.402 1.640 1.00 0.00 C ATOM 234 CD2 TYR A 16 0.001 -9.850 -0.147 1.00 0.00 C ATOM 235 CE1 TYR A 16 -0.684 -8.347 2.063 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.316 -9.799 0.269 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.653 -9.046 1.375 1.00 0.00 C ATOM 238 OH TYR A 16 -2.962 -8.995 1.793 1.00 0.00 O ATOM 0 H TYR A 16 4.864 -8.755 -0.744 1.00 0.00 H new ATOM 0 HA TYR A 16 2.260 -7.409 -1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.521 -9.951 -0.727 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.053 -9.568 0.898 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.387 -7.853 2.181 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.262 -10.442 -1.012 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.951 -7.759 2.929 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.077 -10.345 -0.268 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.517 -9.542 1.199 1.00 0.00 H new ATOM 248 N TYR A 17 2.329 -5.976 0.928 1.00 0.00 N ATOM 249 CA TYR A 17 2.430 -5.018 2.023 1.00 0.00 C ATOM 250 C TYR A 17 1.058 -4.769 2.645 1.00 0.00 C ATOM 251 O TYR A 17 0.170 -4.205 2.007 1.00 0.00 O ATOM 252 CB TYR A 17 3.032 -3.701 1.528 1.00 0.00 C ATOM 253 CG TYR A 17 3.794 -2.942 2.593 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.686 -3.596 3.434 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.621 -1.573 2.756 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.385 -2.906 4.408 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.316 -0.877 3.727 1.00 0.00 C ATOM 258 CZ TYR A 17 5.195 -1.548 4.550 1.00 0.00 C ATOM 259 OH TYR A 17 5.890 -0.858 5.518 1.00 0.00 O ATOM 0 H TYR A 17 1.523 -5.835 0.319 1.00 0.00 H new ATOM 0 HA TYR A 17 3.087 -5.437 2.785 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.701 -3.909 0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.232 -3.067 1.145 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.836 -4.660 3.325 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.932 -1.044 2.114 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.076 -3.428 5.054 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.171 0.187 3.840 1.00 0.00 H new ATOM 0 HH TYR A 17 5.643 0.090 5.485 1.00 0.00 H new ATOM 269 N GLN A 18 0.892 -5.206 3.890 1.00 0.00 N ATOM 270 CA GLN A 18 -0.373 -5.046 4.602 1.00 0.00 C ATOM 271 C GLN A 18 -0.873 -3.604 4.547 1.00 0.00 C ATOM 272 O GLN A 18 -2.077 -3.360 4.470 1.00 0.00 O ATOM 273 CB GLN A 18 -0.215 -5.486 6.058 1.00 0.00 C ATOM 274 CG GLN A 18 -1.453 -6.161 6.628 1.00 0.00 C ATOM 275 CD GLN A 18 -1.353 -7.674 6.607 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.755 -8.321 5.641 1.00 0.00 O ATOM 277 NE2 GLN A 18 -0.814 -8.245 7.678 1.00 0.00 N ATOM 0 H GLN A 18 1.620 -5.675 4.429 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.113 -5.676 4.108 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.629 -6.172 6.132 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.027 -4.615 6.668 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.606 -5.825 7.653 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.328 -5.850 6.057 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.494 -7.669 8.456 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.720 -9.260 7.722 1.00 0.00 H new ATOM 286 N GLU A 19 0.054 -2.653 4.594 1.00 0.00 N ATOM 287 CA GLU A 19 -0.303 -1.239 4.554 1.00 0.00 C ATOM 288 C GLU A 19 -1.023 -0.889 3.256 1.00 0.00 C ATOM 289 O GLU A 19 -2.146 -0.385 3.275 1.00 0.00 O ATOM 290 CB GLU A 19 0.947 -0.371 4.712 1.00 0.00 C ATOM 291 CG GLU A 19 1.197 0.083 6.141 1.00 0.00 C ATOM 292 CD GLU A 19 2.600 0.622 6.345 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.056 1.423 5.503 1.00 0.00 O ATOM 294 OE2 GLU A 19 3.243 0.241 7.346 1.00 0.00 O ATOM 0 H GLU A 19 1.056 -2.835 4.660 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.982 -1.041 5.383 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.814 -0.930 4.361 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.853 0.506 4.072 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.474 0.854 6.405 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.031 -0.755 6.819 1.00 0.00 H new ATOM 301 N CYS A 20 -0.370 -1.158 2.130 1.00 0.00 N ATOM 302 CA CYS A 20 -0.948 -0.871 0.820 1.00 0.00 C ATOM 303 C CYS A 20 -2.312 -1.535 0.671 1.00 0.00 C ATOM 304 O CYS A 20 -3.293 -0.892 0.295 1.00 0.00 O ATOM 305 CB CYS A 20 -0.012 -1.357 -0.287 1.00 0.00 C ATOM 306 SG CYS A 20 -0.346 -0.634 -1.928 1.00 0.00 S ATOM 0 H CYS A 20 0.560 -1.575 2.097 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.077 0.208 0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.015 -1.127 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.087 -2.442 -0.359 1.00 0.00 H new ATOM 311 N GLN A 21 -2.361 -2.828 0.966 1.00 0.00 N ATOM 312 CA GLN A 21 -3.598 -3.598 0.867 1.00 0.00 C ATOM 313 C GLN A 21 -4.735 -2.925 1.635 1.00 0.00 C ATOM 314 O GLN A 21 -5.802 -2.660 1.080 1.00 0.00 O ATOM 315 CB GLN A 21 -3.377 -5.015 1.402 1.00 0.00 C ATOM 316 CG GLN A 21 -3.141 -6.051 0.314 1.00 0.00 C ATOM 317 CD GLN A 21 -4.333 -6.215 -0.610 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.184 -6.255 -1.830 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.524 -6.316 -0.030 1.00 0.00 N ATOM 0 H GLN A 21 -1.555 -3.369 1.278 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.881 -3.646 -0.185 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.521 -5.009 2.077 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.245 -5.311 1.991 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.269 -5.763 -0.273 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.911 -7.011 0.776 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.601 -6.278 0.986 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.361 -6.432 -0.601 1.00 0.00 H new ATOM 328 N ASP A 22 -4.500 -2.657 2.916 1.00 0.00 N ATOM 329 CA ASP A 22 -5.505 -2.023 3.762 1.00 0.00 C ATOM 330 C ASP A 22 -5.925 -0.669 3.199 1.00 0.00 C ATOM 331 O ASP A 22 -7.098 -0.303 3.244 1.00 0.00 O ATOM 332 CB ASP A 22 -4.969 -1.854 5.185 1.00 0.00 C ATOM 333 CG ASP A 22 -5.527 -2.892 6.139 1.00 0.00 C ATOM 334 OD1 ASP A 22 -5.333 -4.099 5.883 1.00 0.00 O ATOM 335 OD2 ASP A 22 -6.157 -2.499 7.144 1.00 0.00 O ATOM 0 H ASP A 22 -3.622 -2.869 3.391 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.382 -2.670 3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.881 -1.924 5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.220 -0.858 5.549 1.00 0.00 H new ATOM 340 N CYS A 23 -4.957 0.070 2.669 1.00 0.00 N ATOM 341 CA CYS A 23 -5.217 1.385 2.098 1.00 0.00 C ATOM 342 C CYS A 23 -6.243 1.309 0.973 1.00 0.00 C ATOM 343 O CYS A 23 -7.290 1.954 1.027 1.00 0.00 O ATOM 344 CB CYS A 23 -3.919 1.979 1.570 1.00 0.00 C ATOM 345 SG CYS A 23 -3.799 3.788 1.740 1.00 0.00 S ATOM 0 H CYS A 23 -3.981 -0.222 2.623 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.623 2.022 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.082 1.520 2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.815 1.717 0.517 1.00 0.00 H new ATOM 350 N CYS A 24 -5.925 0.525 -0.049 1.00 0.00 N ATOM 351 CA CYS A 24 -6.803 0.364 -1.202 1.00 0.00 C ATOM 352 C CYS A 24 -8.215 -0.043 -0.783 1.00 0.00 C ATOM 353 O CYS A 24 -9.185 0.671 -1.052 1.00 0.00 O ATOM 354 CB CYS A 24 -6.217 -0.678 -2.152 1.00 0.00 C ATOM 355 SG CYS A 24 -6.843 -0.561 -3.858 1.00 0.00 S ATOM 0 H CYS A 24 -5.060 -0.013 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.874 1.326 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.132 -0.572 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.435 -1.673 -1.763 1.00 0.00 H new ATOM 360 N LYS A 25 -8.329 -1.197 -0.130 1.00 0.00 N ATOM 361 CA LYS A 25 -9.626 -1.699 0.319 1.00 0.00 C ATOM 362 C LYS A 25 -10.422 -0.612 1.040 1.00 0.00 C ATOM 363 O LYS A 25 -11.643 -0.539 0.914 1.00 0.00 O ATOM 364 CB LYS A 25 -9.441 -2.909 1.238 1.00 0.00 C ATOM 365 CG LYS A 25 -8.725 -2.584 2.538 1.00 0.00 C ATOM 366 CD LYS A 25 -8.873 -3.710 3.548 1.00 0.00 C ATOM 367 CE LYS A 25 -9.980 -3.419 4.546 1.00 0.00 C ATOM 368 NZ LYS A 25 -9.646 -2.266 5.427 1.00 0.00 N ATOM 0 H LYS A 25 -7.540 -1.802 0.100 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.188 -2.004 -0.564 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.419 -3.332 1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.879 -3.676 0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.668 -2.408 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.128 -1.662 2.957 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.088 -4.643 3.026 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.931 -3.851 4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.906 -3.210 4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.159 -4.303 5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.195 -2.331 6.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.630 -2.283 5.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.878 -1.377 4.939 1.00 0.00 H new ATOM 382 N ASN A 26 -9.720 0.234 1.789 1.00 0.00 N ATOM 383 CA ASN A 26 -10.365 1.319 2.520 1.00 0.00 C ATOM 384 C ASN A 26 -10.776 2.439 1.572 1.00 0.00 C ATOM 385 O ASN A 26 -11.715 3.186 1.846 1.00 0.00 O ATOM 386 CB ASN A 26 -9.429 1.867 3.599 1.00 0.00 C ATOM 387 CG ASN A 26 -10.122 2.029 4.938 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.009 2.868 5.093 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.718 1.226 5.915 1.00 0.00 N ATOM 0 H ASN A 26 -8.708 0.189 1.905 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.260 0.920 2.997 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.578 1.196 3.713 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.034 2.831 3.278 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.147 1.291 6.838 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.979 0.544 5.742 1.00 0.00 H new ATOM 396 N ALA A 27 -10.069 2.547 0.451 1.00 0.00 N ATOM 397 CA ALA A 27 -10.364 3.572 -0.540 1.00 0.00 C ATOM 398 C ALA A 27 -11.674 3.268 -1.253 1.00 0.00 C ATOM 399 O ALA A 27 -12.412 4.176 -1.634 1.00 0.00 O ATOM 400 CB ALA A 27 -9.225 3.680 -1.543 1.00 0.00 C ATOM 0 H ALA A 27 -9.289 1.937 0.208 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.468 4.528 -0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.459 4.450 -2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.305 3.944 -1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.094 2.724 -2.049 1.00 0.00 H new ATOM 406 N GLY A 28 -11.958 1.981 -1.426 1.00 0.00 N ATOM 407 CA GLY A 28 -13.181 1.577 -2.088 1.00 0.00 C ATOM 408 C GLY A 28 -13.006 0.347 -2.961 1.00 0.00 C ATOM 409 O GLY A 28 -13.987 -0.215 -3.449 1.00 0.00 O ATOM 0 H GLY A 28 -11.362 1.212 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.945 1.377 -1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.545 2.402 -2.701 1.00 0.00 H new ATOM 413 N HIS A 29 -11.761 -0.074 -3.163 1.00 0.00 N ATOM 414 CA HIS A 29 -11.478 -1.242 -3.987 1.00 0.00 C ATOM 415 C HIS A 29 -11.310 -2.492 -3.118 1.00 0.00 C ATOM 416 O HIS A 29 -11.962 -2.624 -2.082 1.00 0.00 O ATOM 417 CB HIS A 29 -10.227 -0.994 -4.834 1.00 0.00 C ATOM 418 CG HIS A 29 -10.208 0.348 -5.499 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.188 0.770 -6.371 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.320 1.367 -5.414 1.00 0.00 C ATOM 421 CE1 HIS A 29 -10.905 1.988 -6.796 1.00 0.00 C ATOM 422 NE2 HIS A 29 -9.776 2.373 -6.229 1.00 0.00 N ATOM 0 H HIS A 29 -10.935 0.375 -2.768 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.322 -1.412 -4.655 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.345 -1.088 -4.200 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.156 -1.769 -5.597 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.421 1.385 -4.816 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.496 2.570 -7.488 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.317 3.272 -6.373 1.00 0.00 H new ATOM 431 N ASN A 30 -10.443 -3.412 -3.542 1.00 0.00 N ATOM 432 CA ASN A 30 -10.210 -4.644 -2.798 1.00 0.00 C ATOM 433 C ASN A 30 -8.801 -4.681 -2.216 1.00 0.00 C ATOM 434 O ASN A 30 -8.614 -4.992 -1.040 1.00 0.00 O ATOM 435 CB ASN A 30 -10.432 -5.858 -3.701 1.00 0.00 C ATOM 436 CG ASN A 30 -11.882 -6.012 -4.116 1.00 0.00 C ATOM 437 OD1 ASN A 30 -12.269 -5.621 -5.217 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.692 -6.585 -3.234 1.00 0.00 N ATOM 0 H ASN A 30 -9.892 -3.325 -4.396 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.921 -4.675 -1.972 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.810 -5.764 -4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.108 -6.759 -3.180 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.679 -6.716 -3.458 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.328 -6.894 -2.333 1.00 0.00 H new ATOM 445 N GLY A 31 -7.809 -4.366 -3.044 1.00 0.00 N ATOM 446 CA GLY A 31 -6.434 -4.375 -2.586 1.00 0.00 C ATOM 447 C GLY A 31 -5.469 -3.901 -3.651 1.00 0.00 C ATOM 448 O GLY A 31 -5.852 -3.168 -4.561 1.00 0.00 O ATOM 0 H GLY A 31 -7.934 -4.105 -4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.342 -3.737 -1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.163 -5.385 -2.277 1.00 0.00 H new ATOM 452 N GLY A 32 -4.214 -4.320 -3.538 1.00 0.00 N ATOM 453 CA GLY A 32 -3.212 -3.921 -4.508 1.00 0.00 C ATOM 454 C GLY A 32 -1.920 -4.703 -4.371 1.00 0.00 C ATOM 455 O GLY A 32 -1.918 -5.830 -3.877 1.00 0.00 O ATOM 0 H GLY A 32 -3.873 -4.928 -2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.610 -4.059 -5.513 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.002 -2.858 -4.391 1.00 0.00 H new ATOM 459 N THR A 33 -0.819 -4.102 -4.810 1.00 0.00 N ATOM 460 CA THR A 33 0.487 -4.747 -4.736 1.00 0.00 C ATOM 461 C THR A 33 1.590 -3.723 -4.486 1.00 0.00 C ATOM 462 O THR A 33 1.393 -2.521 -4.680 1.00 0.00 O ATOM 463 CB THR A 33 0.771 -5.514 -6.029 1.00 0.00 C ATOM 464 OG1 THR A 33 2.102 -6.000 -6.041 1.00 0.00 O ATOM 465 CG2 THR A 33 0.577 -4.679 -7.276 1.00 0.00 C ATOM 0 H THR A 33 -0.805 -3.169 -5.221 1.00 0.00 H new ATOM 0 HA THR A 33 0.472 -5.446 -3.900 1.00 0.00 H new ATOM 0 HB THR A 33 0.051 -6.332 -6.043 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.264 -6.489 -6.875 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.795 -5.284 -8.156 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.454 -4.329 -7.323 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.250 -3.822 -7.249 1.00 0.00 H new ATOM 473 N CYS A 34 2.751 -4.206 -4.057 1.00 0.00 N ATOM 474 CA CYS A 34 3.888 -3.337 -3.781 1.00 0.00 C ATOM 475 C CYS A 34 4.868 -3.339 -4.948 1.00 0.00 C ATOM 476 O CYS A 34 5.278 -4.398 -5.426 1.00 0.00 O ATOM 477 CB CYS A 34 4.600 -3.782 -2.505 1.00 0.00 C ATOM 478 SG CYS A 34 5.617 -2.486 -1.739 1.00 0.00 S ATOM 0 H CYS A 34 2.929 -5.197 -3.893 1.00 0.00 H new ATOM 0 HA CYS A 34 3.513 -2.323 -3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.855 -4.119 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.233 -4.639 -2.734 1.00 0.00 H new ATOM 483 N MET A 35 5.235 -2.145 -5.408 1.00 0.00 N ATOM 484 CA MET A 35 6.158 -2.006 -6.526 1.00 0.00 C ATOM 485 C MET A 35 7.215 -0.939 -6.252 1.00 0.00 C ATOM 486 O MET A 35 6.985 0.247 -6.477 1.00 0.00 O ATOM 487 CB MET A 35 5.386 -1.649 -7.796 1.00 0.00 C ATOM 488 CG MET A 35 4.912 -2.861 -8.582 1.00 0.00 C ATOM 489 SD MET A 35 4.615 -2.488 -10.321 1.00 0.00 S ATOM 490 CE MET A 35 5.633 -3.730 -11.112 1.00 0.00 C ATOM 0 H MET A 35 4.906 -1.260 -5.022 1.00 0.00 H new ATOM 0 HA MET A 35 6.667 -2.961 -6.659 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.523 -1.041 -7.527 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.020 -1.037 -8.437 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.658 -3.653 -8.506 1.00 0.00 H new ATOM 0 HG3 MET A 35 3.995 -3.243 -8.135 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.555 -3.629 -12.194 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.671 -3.596 -10.809 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.293 -4.722 -10.815 1.00 0.00 H new ATOM 500 N PHE A 36 8.382 -1.368 -5.782 1.00 0.00 N ATOM 501 CA PHE A 36 9.481 -0.452 -5.497 1.00 0.00 C ATOM 502 C PHE A 36 9.011 0.763 -4.697 1.00 0.00 C ATOM 503 O PHE A 36 9.021 1.890 -5.193 1.00 0.00 O ATOM 504 CB PHE A 36 10.130 -0.009 -6.808 1.00 0.00 C ATOM 505 CG PHE A 36 11.269 0.952 -6.631 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.507 0.499 -6.215 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.103 2.304 -6.881 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.564 1.374 -6.051 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.155 3.186 -6.719 1.00 0.00 C ATOM 510 CZ PHE A 36 13.387 2.720 -6.303 1.00 0.00 C ATOM 0 H PHE A 36 8.591 -2.348 -5.590 1.00 0.00 H new ATOM 0 HA PHE A 36 10.214 -0.978 -4.886 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.491 -0.890 -7.339 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.371 0.455 -7.439 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.650 -0.553 -6.016 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.141 2.673 -7.206 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.526 1.006 -5.727 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.014 4.238 -6.917 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.210 3.407 -6.175 1.00 0.00 H new ATOM 520 N PHE A 37 8.615 0.525 -3.451 1.00 0.00 N ATOM 521 CA PHE A 37 8.158 1.593 -2.570 1.00 0.00 C ATOM 522 C PHE A 37 6.948 2.331 -3.142 1.00 0.00 C ATOM 523 O PHE A 37 6.636 3.443 -2.717 1.00 0.00 O ATOM 524 CB PHE A 37 9.303 2.575 -2.307 1.00 0.00 C ATOM 525 CG PHE A 37 10.605 1.897 -1.981 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.623 0.718 -1.252 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.810 2.435 -2.406 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.816 0.089 -0.953 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.006 1.809 -2.109 1.00 0.00 C ATOM 530 CZ PHE A 37 13.008 0.634 -1.381 1.00 0.00 C ATOM 0 H PHE A 37 8.602 -0.403 -3.027 1.00 0.00 H new ATOM 0 HA PHE A 37 7.844 1.137 -1.631 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.440 3.206 -3.185 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.027 3.232 -1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.693 0.286 -0.914 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.814 3.353 -2.975 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.815 -0.829 -0.384 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.938 2.238 -2.446 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.942 0.144 -1.148 1.00 0.00 H new ATOM 540 N LYS A 38 6.259 1.705 -4.091 1.00 0.00 N ATOM 541 CA LYS A 38 5.075 2.308 -4.693 1.00 0.00 C ATOM 542 C LYS A 38 3.836 1.480 -4.366 1.00 0.00 C ATOM 543 O LYS A 38 3.781 0.287 -4.657 1.00 0.00 O ATOM 544 CB LYS A 38 5.239 2.436 -6.210 1.00 0.00 C ATOM 545 CG LYS A 38 6.527 3.127 -6.627 1.00 0.00 C ATOM 546 CD LYS A 38 6.423 3.697 -8.033 1.00 0.00 C ATOM 547 CE LYS A 38 6.174 5.197 -8.011 1.00 0.00 C ATOM 548 NZ LYS A 38 5.039 5.586 -8.893 1.00 0.00 N ATOM 0 H LYS A 38 6.499 0.784 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 38 4.953 3.308 -4.276 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.209 1.442 -6.655 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.392 2.991 -6.613 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.755 3.928 -5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.353 2.418 -6.581 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.342 3.488 -8.580 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.614 3.201 -8.569 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.965 5.515 -6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.076 5.719 -8.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.903 6.616 -8.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.249 5.306 -9.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.172 5.108 -8.574 1.00 0.00 H new ATOM 562 N CYS A 39 2.850 2.120 -3.753 1.00 0.00 N ATOM 563 CA CYS A 39 1.617 1.442 -3.375 1.00 0.00 C ATOM 564 C CYS A 39 0.586 1.513 -4.495 1.00 0.00 C ATOM 565 O CYS A 39 -0.080 2.531 -4.677 1.00 0.00 O ATOM 566 CB CYS A 39 1.046 2.060 -2.096 1.00 0.00 C ATOM 567 SG CYS A 39 -0.547 1.353 -1.562 1.00 0.00 S ATOM 0 H CYS A 39 2.880 3.109 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 39 1.850 0.393 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.772 1.936 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.920 3.132 -2.250 1.00 0.00 H new ATOM 572 N LYS A 40 0.457 0.422 -5.244 1.00 0.00 N ATOM 573 CA LYS A 40 -0.497 0.361 -6.343 1.00 0.00 C ATOM 574 C LYS A 40 -1.698 -0.495 -5.961 1.00 0.00 C ATOM 575 O LYS A 40 -1.613 -1.331 -5.062 1.00 0.00 O ATOM 576 CB LYS A 40 0.170 -0.206 -7.598 1.00 0.00 C ATOM 577 CG LYS A 40 -0.566 0.136 -8.883 1.00 0.00 C ATOM 578 CD LYS A 40 -0.654 1.639 -9.092 1.00 0.00 C ATOM 579 CE LYS A 40 -1.153 1.980 -10.486 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.126 3.446 -10.743 1.00 0.00 N ATOM 0 H LYS A 40 1.001 -0.430 -5.109 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.841 1.374 -6.553 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.190 0.174 -7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.238 -1.290 -7.505 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.053 -0.321 -9.730 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.570 -0.287 -8.852 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.324 2.072 -8.349 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.327 2.087 -8.936 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.537 1.470 -11.227 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.171 1.609 -10.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.474 3.636 -11.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.734 3.931 -10.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.151 3.797 -10.652 1.00 0.00 H new ATOM 594 N CYS A 41 -2.817 -0.279 -6.642 1.00 0.00 N ATOM 595 CA CYS A 41 -4.033 -1.023 -6.370 1.00 0.00 C ATOM 596 C CYS A 41 -4.241 -2.126 -7.403 1.00 0.00 C ATOM 597 O CYS A 41 -3.367 -2.395 -8.226 1.00 0.00 O ATOM 598 CB CYS A 41 -5.225 -0.074 -6.374 1.00 0.00 C ATOM 599 SG CYS A 41 -5.556 0.717 -4.766 1.00 0.00 S ATOM 0 H CYS A 41 -2.904 0.410 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.942 -1.489 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.054 0.702 -7.120 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.113 -0.625 -6.685 1.00 0.00 H new ATOM 604 N ALA A 42 -5.407 -2.759 -7.351 1.00 0.00 N ATOM 605 CA ALA A 42 -5.737 -3.834 -8.279 1.00 0.00 C ATOM 606 C ALA A 42 -7.125 -3.637 -8.877 1.00 0.00 C ATOM 607 O ALA A 42 -7.336 -4.054 -10.034 1.00 0.00 O ATOM 608 CB ALA A 42 -5.648 -5.182 -7.580 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.992 -3.067 -8.181 1.00 0.00 O ATOM 0 H ALA A 42 -6.141 -2.546 -6.675 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.013 -3.811 -9.093 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.897 -5.975 -8.285 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.635 -5.333 -7.208 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.348 -5.206 -6.745 1.00 0.00 H new TER 615 ALA A 42