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 Set 1.1: A 16 TYR OH : rot -37:sc=-0.000154 USER MOD Set 1.2: A 21 GLN : amide:sc= -0.567 K(o=-0.57,f=-6!) 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+ -154:sc= 0.171 (180deg=0.0153) USER MOD Single : A 9 SER OG : rot 150: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 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.765 X(o=-0.77,f=-1.1) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.234 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 -9.638 14.914 -0.189 1.00 0.00 N ATOM 2 CA ASP A 1 -9.533 15.243 -1.636 1.00 0.00 C ATOM 3 C ASP A 1 -8.322 14.565 -2.268 1.00 0.00 C ATOM 4 O ASP A 1 -7.180 14.847 -1.904 1.00 0.00 O ATOM 5 CB ASP A 1 -9.425 16.761 -1.784 1.00 0.00 C ATOM 6 CG ASP A 1 -10.775 17.417 -2.001 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.404 17.148 -3.047 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.203 18.198 -1.126 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.470 15.388 0.215 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.736 13.885 -0.073 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.781 15.238 0.304 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.421 14.877 -2.152 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.960 17.178 -0.891 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.770 16.996 -2.623 1.00 0.00 H new ATOM 15 N ARG A 2 -8.579 13.671 -3.219 1.00 0.00 N ATOM 16 CA ARG A 2 -7.511 12.953 -3.906 1.00 0.00 C ATOM 17 C ARG A 2 -6.574 12.278 -2.909 1.00 0.00 C ATOM 18 O ARG A 2 -5.621 12.889 -2.424 1.00 0.00 O ATOM 19 CB ARG A 2 -6.718 13.906 -4.803 1.00 0.00 C ATOM 20 CG ARG A 2 -7.566 14.986 -5.460 1.00 0.00 C ATOM 21 CD ARG A 2 -6.705 16.098 -6.039 1.00 0.00 C ATOM 22 NE ARG A 2 -6.738 16.112 -7.499 1.00 0.00 N ATOM 23 CZ ARG A 2 -6.152 17.047 -8.244 1.00 0.00 C ATOM 24 NH1 ARG A 2 -5.488 18.043 -7.671 1.00 0.00 N ATOM 25 NH2 ARG A 2 -6.230 16.986 -9.566 1.00 0.00 N ATOM 0 H ARG A 2 -9.519 13.427 -3.531 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.970 12.181 -4.524 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.937 14.382 -4.210 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.219 13.327 -5.580 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.171 14.543 -6.252 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.256 15.404 -4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.051 17.059 -5.659 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.676 15.973 -5.701 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.239 15.362 -7.976 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.424 18.095 -6.654 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.041 18.756 -8.247 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.739 16.223 -10.012 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.781 17.702 -10.137 1.00 0.00 H new ATOM 39 N ASP A 3 -6.850 11.013 -2.606 1.00 0.00 N ATOM 40 CA ASP A 3 -6.032 10.256 -1.666 1.00 0.00 C ATOM 41 C ASP A 3 -4.784 9.707 -2.351 1.00 0.00 C ATOM 42 O ASP A 3 -3.677 10.200 -2.131 1.00 0.00 O ATOM 43 CB ASP A 3 -6.844 9.110 -1.056 1.00 0.00 C ATOM 44 CG ASP A 3 -6.053 8.317 -0.035 1.00 0.00 C ATOM 45 OD1 ASP A 3 -5.889 8.809 1.102 1.00 0.00 O ATOM 46 OD2 ASP A 3 -5.596 7.205 -0.371 1.00 0.00 O ATOM 0 H ASP A 3 -7.634 10.491 -2.998 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.719 10.931 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.739 9.515 -0.583 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.178 8.442 -1.850 1.00 0.00 H new ATOM 51 N SER A 4 -4.969 8.685 -3.182 1.00 0.00 N ATOM 52 CA SER A 4 -3.857 8.070 -3.900 1.00 0.00 C ATOM 53 C SER A 4 -2.759 7.632 -2.935 1.00 0.00 C ATOM 54 O SER A 4 -1.773 8.341 -2.739 1.00 0.00 O ATOM 55 CB SER A 4 -3.286 9.045 -4.930 1.00 0.00 C ATOM 56 OG SER A 4 -4.174 9.210 -6.023 1.00 0.00 O ATOM 0 H SER A 4 -5.878 8.265 -3.375 1.00 0.00 H new ATOM 0 HA SER A 4 -4.236 7.187 -4.415 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.101 10.010 -4.458 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.325 8.677 -5.290 1.00 0.00 H new ATOM 0 HG SER A 4 -3.787 9.839 -6.667 1.00 0.00 H new ATOM 62 N CYS A 5 -2.937 6.460 -2.335 1.00 0.00 N ATOM 63 CA CYS A 5 -1.961 5.929 -1.390 1.00 0.00 C ATOM 64 C CYS A 5 -0.593 5.762 -2.049 1.00 0.00 C ATOM 65 O CYS A 5 0.429 5.701 -1.364 1.00 0.00 O ATOM 66 CB CYS A 5 -2.439 4.589 -0.828 1.00 0.00 C ATOM 67 SG CYS A 5 -2.164 4.396 0.962 1.00 0.00 S ATOM 0 H CYS A 5 -3.748 5.860 -2.486 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.862 6.643 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.503 4.478 -1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.926 3.783 -1.353 1.00 0.00 H new ATOM 72 N VAL A 6 -0.578 5.688 -3.378 1.00 0.00 N ATOM 73 CA VAL A 6 0.668 5.530 -4.122 1.00 0.00 C ATOM 74 C VAL A 6 1.695 6.574 -3.697 1.00 0.00 C ATOM 75 O VAL A 6 2.862 6.259 -3.464 1.00 0.00 O ATOM 76 CB VAL A 6 0.424 5.629 -5.645 1.00 0.00 C ATOM 77 CG1 VAL A 6 0.277 7.075 -6.099 1.00 0.00 C ATOM 78 CG2 VAL A 6 1.538 4.932 -6.410 1.00 0.00 C ATOM 0 H VAL A 6 -1.414 5.735 -3.961 1.00 0.00 H new ATOM 0 HA VAL A 6 1.059 4.538 -3.894 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.516 5.123 -5.863 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.107 7.103 -7.175 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.568 7.533 -5.586 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.187 7.625 -5.861 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.349 5.012 -7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.492 5.403 -6.173 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.572 3.880 -6.125 1.00 0.00 H new ATOM 88 N ASP A 7 1.243 7.816 -3.598 1.00 0.00 N ATOM 89 CA ASP A 7 2.109 8.919 -3.199 1.00 0.00 C ATOM 90 C ASP A 7 1.733 9.432 -1.812 1.00 0.00 C ATOM 91 O ASP A 7 1.908 10.611 -1.506 1.00 0.00 O ATOM 92 CB ASP A 7 2.021 10.058 -4.217 1.00 0.00 C ATOM 93 CG ASP A 7 3.298 10.871 -4.286 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.342 10.305 -4.672 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.255 12.074 -3.952 1.00 0.00 O ATOM 0 H ASP A 7 0.278 8.087 -3.789 1.00 0.00 H new ATOM 0 HA ASP A 7 3.134 8.549 -3.165 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.803 9.645 -5.202 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.190 10.713 -3.954 1.00 0.00 H new ATOM 100 N LYS A 8 1.215 8.536 -0.976 1.00 0.00 N ATOM 101 CA LYS A 8 0.815 8.897 0.379 1.00 0.00 C ATOM 102 C LYS A 8 1.482 7.982 1.402 1.00 0.00 C ATOM 103 O LYS A 8 2.304 8.424 2.203 1.00 0.00 O ATOM 104 CB LYS A 8 -0.707 8.819 0.522 1.00 0.00 C ATOM 105 CG LYS A 8 -1.289 9.905 1.413 1.00 0.00 C ATOM 106 CD LYS A 8 -1.986 10.983 0.599 1.00 0.00 C ATOM 107 CE LYS A 8 -0.986 11.848 -0.151 1.00 0.00 C ATOM 108 NZ LYS A 8 -1.595 12.487 -1.351 1.00 0.00 N ATOM 0 H LYS A 8 1.063 7.556 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 8 1.138 9.921 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.161 8.889 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.976 7.844 0.928 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.997 9.461 2.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.493 10.354 2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.671 10.519 -0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.586 11.608 1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.602 12.620 0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.136 11.238 -0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.853 12.686 -2.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.301 11.845 -1.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.057 13.377 -1.074 1.00 0.00 H new ATOM 122 N SER A 9 1.123 6.703 1.363 1.00 0.00 N ATOM 123 CA SER A 9 1.689 5.723 2.285 1.00 0.00 C ATOM 124 C SER A 9 2.938 5.081 1.691 1.00 0.00 C ATOM 125 O SER A 9 3.067 4.960 0.472 1.00 0.00 O ATOM 126 CB SER A 9 0.655 4.644 2.615 1.00 0.00 C ATOM 127 OG SER A 9 1.015 3.936 3.787 1.00 0.00 O ATOM 0 H SER A 9 0.444 6.321 0.705 1.00 0.00 H new ATOM 0 HA SER A 9 1.967 6.241 3.203 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.324 5.103 2.750 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.569 3.950 1.779 1.00 0.00 H new ATOM 0 HG SER A 9 0.205 3.627 4.244 1.00 0.00 H new ATOM 133 N ARG A 10 3.857 4.670 2.558 1.00 0.00 N ATOM 134 CA ARG A 10 5.097 4.042 2.116 1.00 0.00 C ATOM 135 C ARG A 10 4.857 2.592 1.708 1.00 0.00 C ATOM 136 O ARG A 10 3.717 2.173 1.507 1.00 0.00 O ATOM 137 CB ARG A 10 6.151 4.110 3.224 1.00 0.00 C ATOM 138 CG ARG A 10 7.546 4.435 2.714 1.00 0.00 C ATOM 139 CD ARG A 10 8.616 3.996 3.701 1.00 0.00 C ATOM 140 NE ARG A 10 9.957 4.363 3.252 1.00 0.00 N ATOM 141 CZ ARG A 10 11.017 4.430 4.057 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.895 4.154 5.350 1.00 0.00 N ATOM 143 NH2 ARG A 10 12.200 4.774 3.568 1.00 0.00 N ATOM 0 H ARG A 10 3.767 4.760 3.570 1.00 0.00 H new ATOM 0 HA ARG A 10 5.463 4.587 1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.854 4.865 3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.178 3.155 3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.709 3.941 1.756 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.630 5.507 2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.422 4.450 4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.562 2.916 3.838 1.00 0.00 H new ATOM 0 HE ARG A 10 10.090 4.581 2.264 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.987 3.889 5.731 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.709 4.207 5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.299 4.987 2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.011 4.825 4.184 1.00 0.00 H new ATOM 157 N CYS A 11 5.940 1.832 1.583 1.00 0.00 N ATOM 158 CA CYS A 11 5.854 0.431 1.194 1.00 0.00 C ATOM 159 C CYS A 11 7.230 -0.226 1.249 1.00 0.00 C ATOM 160 O CYS A 11 8.234 0.435 1.518 1.00 0.00 O ATOM 161 CB CYS A 11 5.274 0.313 -0.218 1.00 0.00 C ATOM 162 SG CYS A 11 4.363 -1.230 -0.525 1.00 0.00 S ATOM 0 H CYS A 11 6.890 2.165 1.746 1.00 0.00 H new ATOM 0 HA CYS A 11 5.196 -0.083 1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.607 1.157 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.087 0.391 -0.940 1.00 0.00 H new ATOM 167 N ALA A 12 7.273 -1.529 0.990 1.00 0.00 N ATOM 168 CA ALA A 12 8.525 -2.271 1.006 1.00 0.00 C ATOM 169 C ALA A 12 9.180 -2.254 -0.371 1.00 0.00 C ATOM 170 O ALA A 12 8.700 -1.583 -1.286 1.00 0.00 O ATOM 171 CB ALA A 12 8.281 -3.700 1.466 1.00 0.00 C ATOM 0 H ALA A 12 6.453 -2.092 0.766 1.00 0.00 H new ATOM 0 HA ALA A 12 9.205 -1.790 1.709 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.225 -4.246 1.474 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.858 -3.692 2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.585 -4.188 0.783 1.00 0.00 H new ATOM 177 N LYS A 13 10.277 -2.990 -0.516 1.00 0.00 N ATOM 178 CA LYS A 13 10.993 -3.052 -1.778 1.00 0.00 C ATOM 179 C LYS A 13 10.089 -3.551 -2.901 1.00 0.00 C ATOM 180 O LYS A 13 10.101 -3.010 -4.006 1.00 0.00 O ATOM 181 CB LYS A 13 12.207 -3.964 -1.636 1.00 0.00 C ATOM 182 CG LYS A 13 13.404 -3.512 -2.451 1.00 0.00 C ATOM 183 CD LYS A 13 14.706 -3.736 -1.698 1.00 0.00 C ATOM 184 CE LYS A 13 14.735 -2.962 -0.390 1.00 0.00 C ATOM 185 NZ LYS A 13 16.126 -2.733 0.090 1.00 0.00 N ATOM 0 H LYS A 13 10.688 -3.552 0.229 1.00 0.00 H new ATOM 0 HA LYS A 13 11.323 -2.046 -2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.492 -4.015 -0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.931 -4.973 -1.941 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.430 -4.057 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.301 -2.455 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.832 -4.800 -1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.545 -3.429 -2.322 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.235 -2.003 -0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.175 -3.510 0.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.102 -2.202 0.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.595 -3.648 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.654 -2.188 -0.622 1.00 0.00 H new ATOM 199 N TYR A 14 9.305 -4.585 -2.615 1.00 0.00 N ATOM 200 CA TYR A 14 8.394 -5.151 -3.607 1.00 0.00 C ATOM 201 C TYR A 14 7.680 -6.382 -3.056 1.00 0.00 C ATOM 202 O TYR A 14 8.196 -7.069 -2.174 1.00 0.00 O ATOM 203 CB TYR A 14 9.145 -5.520 -4.894 1.00 0.00 C ATOM 204 CG TYR A 14 10.604 -5.867 -4.686 1.00 0.00 C ATOM 205 CD1 TYR A 14 11.007 -6.659 -3.618 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.578 -5.399 -5.559 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.339 -6.975 -3.426 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.912 -5.712 -5.374 1.00 0.00 C ATOM 209 CZ TYR A 14 13.287 -6.499 -4.307 1.00 0.00 C ATOM 210 OH TYR A 14 14.613 -6.812 -4.119 1.00 0.00 O ATOM 0 H TYR A 14 9.281 -5.048 -1.707 1.00 0.00 H new ATOM 0 HA TYR A 14 7.650 -4.390 -3.840 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.645 -6.368 -5.362 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.078 -4.685 -5.592 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.267 -7.034 -2.926 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.289 -4.781 -6.396 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.636 -7.591 -2.590 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.657 -5.341 -6.063 1.00 0.00 H new ATOM 0 HH TYR A 14 15.150 -6.400 -4.827 1.00 0.00 H new ATOM 220 N GLY A 15 6.491 -6.655 -3.583 1.00 0.00 N ATOM 221 CA GLY A 15 5.729 -7.805 -3.133 1.00 0.00 C ATOM 222 C GLY A 15 4.377 -7.424 -2.561 1.00 0.00 C ATOM 223 O GLY A 15 3.655 -6.617 -3.145 1.00 0.00 O ATOM 0 H GLY A 15 6.042 -6.101 -4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.585 -8.490 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.301 -8.341 -2.376 1.00 0.00 H new ATOM 227 N TYR A 16 4.035 -8.009 -1.418 1.00 0.00 N ATOM 228 CA TYR A 16 2.760 -7.731 -0.768 1.00 0.00 C ATOM 229 C TYR A 16 2.961 -6.919 0.508 1.00 0.00 C ATOM 230 O TYR A 16 3.819 -7.238 1.331 1.00 0.00 O ATOM 231 CB TYR A 16 2.036 -9.037 -0.445 1.00 0.00 C ATOM 232 CG TYR A 16 0.586 -8.848 -0.056 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.243 -8.305 1.176 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.438 -9.214 -0.921 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.081 -8.132 1.535 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.764 -9.043 -0.568 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.079 -8.502 0.659 1.00 0.00 C ATOM 238 OH TYR A 16 -3.398 -8.330 1.013 1.00 0.00 O ATOM 0 H TYR A 16 4.623 -8.679 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 16 2.151 -7.144 -1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.088 -9.695 -1.313 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.559 -9.540 0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.023 -8.013 1.864 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.195 -9.639 -1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.332 -7.709 2.497 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.549 -9.332 -1.251 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.508 -8.518 1.968 1.00 0.00 H new ATOM 248 N TYR A 17 2.160 -5.871 0.667 1.00 0.00 N ATOM 249 CA TYR A 17 2.243 -5.014 1.844 1.00 0.00 C ATOM 250 C TYR A 17 0.852 -4.743 2.409 1.00 0.00 C ATOM 251 O TYR A 17 0.043 -4.049 1.792 1.00 0.00 O ATOM 252 CB TYR A 17 2.939 -3.696 1.493 1.00 0.00 C ATOM 253 CG TYR A 17 3.674 -3.066 2.655 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.455 -3.835 3.509 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.591 -1.700 2.897 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.130 -3.261 4.570 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.263 -1.119 3.955 1.00 0.00 C ATOM 258 CZ TYR A 17 5.030 -1.904 4.789 1.00 0.00 C ATOM 259 OH TYR A 17 5.701 -1.329 5.844 1.00 0.00 O ATOM 0 H TYR A 17 1.445 -5.594 -0.006 1.00 0.00 H new ATOM 0 HA TYR A 17 2.830 -5.529 2.605 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.645 -3.873 0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.196 -2.991 1.120 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.536 -4.899 3.341 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.990 -1.082 2.246 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.733 -3.873 5.224 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.188 -0.056 4.128 1.00 0.00 H new ATOM 0 HH TYR A 17 5.525 -0.365 5.857 1.00 0.00 H new ATOM 269 N GLN A 18 0.578 -5.305 3.584 1.00 0.00 N ATOM 270 CA GLN A 18 -0.719 -5.137 4.236 1.00 0.00 C ATOM 271 C GLN A 18 -1.143 -3.671 4.267 1.00 0.00 C ATOM 272 O GLN A 18 -2.334 -3.361 4.271 1.00 0.00 O ATOM 273 CB GLN A 18 -0.668 -5.693 5.661 1.00 0.00 C ATOM 274 CG GLN A 18 -1.976 -6.318 6.117 1.00 0.00 C ATOM 275 CD GLN A 18 -1.783 -7.318 7.242 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.697 -6.945 8.411 1.00 0.00 O ATOM 277 NE2 GLN A 18 -1.715 -8.597 6.890 1.00 0.00 N ATOM 0 H GLN A 18 1.238 -5.882 4.105 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.457 -5.691 3.656 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.123 -6.440 5.722 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.401 -4.889 6.347 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.655 -5.532 6.447 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.451 -6.815 5.271 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.791 -8.860 5.908 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.586 -9.316 7.602 1.00 0.00 H new ATOM 286 N GLU A 19 -0.164 -2.774 4.286 1.00 0.00 N ATOM 287 CA GLU A 19 -0.444 -1.344 4.314 1.00 0.00 C ATOM 288 C GLU A 19 -1.108 -0.896 3.016 1.00 0.00 C ATOM 289 O GLU A 19 -2.032 -0.082 3.027 1.00 0.00 O ATOM 290 CB GLU A 19 0.848 -0.555 4.541 1.00 0.00 C ATOM 291 CG GLU A 19 0.685 0.622 5.488 1.00 0.00 C ATOM 292 CD GLU A 19 1.974 0.983 6.198 1.00 0.00 C ATOM 293 OE1 GLU A 19 2.742 0.058 6.541 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.218 2.189 6.411 1.00 0.00 O ATOM 0 H GLU A 19 0.828 -3.011 4.283 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.130 -1.148 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.609 -1.227 4.938 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.214 -0.190 3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.329 1.487 4.928 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.079 0.384 6.228 1.00 0.00 H new ATOM 301 N CYS A 20 -0.631 -1.433 1.898 1.00 0.00 N ATOM 302 CA CYS A 20 -1.177 -1.089 0.590 1.00 0.00 C ATOM 303 C CYS A 20 -2.564 -1.693 0.397 1.00 0.00 C ATOM 304 O CYS A 20 -3.518 -0.986 0.067 1.00 0.00 O ATOM 305 CB CYS A 20 -0.240 -1.568 -0.521 1.00 0.00 C ATOM 306 SG CYS A 20 -0.032 -0.375 -1.882 1.00 0.00 S ATOM 0 H CYS A 20 0.133 -2.108 1.871 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.266 -0.004 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.737 -1.785 -0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.624 -2.504 -0.927 1.00 0.00 H new ATOM 311 N GLN A 21 -2.674 -3.003 0.598 1.00 0.00 N ATOM 312 CA GLN A 21 -3.950 -3.693 0.441 1.00 0.00 C ATOM 313 C GLN A 21 -5.009 -3.102 1.366 1.00 0.00 C ATOM 314 O GLN A 21 -6.194 -3.075 1.033 1.00 0.00 O ATOM 315 CB GLN A 21 -3.788 -5.188 0.712 1.00 0.00 C ATOM 316 CG GLN A 21 -3.373 -5.510 2.133 1.00 0.00 C ATOM 317 CD GLN A 21 -4.325 -6.472 2.820 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.917 -7.524 3.313 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.603 -6.115 2.852 1.00 0.00 N ATOM 0 H GLN A 21 -1.897 -3.606 0.869 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.281 -3.557 -0.589 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.730 -5.691 0.496 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.045 -5.594 0.025 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.372 -5.940 2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.319 -4.586 2.709 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.897 -5.234 2.431 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.291 -6.722 3.298 1.00 0.00 H new ATOM 328 N ASP A 22 -4.572 -2.625 2.528 1.00 0.00 N ATOM 329 CA ASP A 22 -5.482 -2.030 3.499 1.00 0.00 C ATOM 330 C ASP A 22 -5.948 -0.659 3.026 1.00 0.00 C ATOM 331 O ASP A 22 -7.112 -0.295 3.193 1.00 0.00 O ATOM 332 CB ASP A 22 -4.801 -1.910 4.863 1.00 0.00 C ATOM 333 CG ASP A 22 -5.765 -1.495 5.956 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.680 -2.285 6.271 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.607 -0.380 6.497 1.00 0.00 O ATOM 0 H ASP A 22 -3.594 -2.639 2.819 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.352 -2.680 3.595 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.348 -2.866 5.125 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.993 -1.182 4.800 1.00 0.00 H new ATOM 340 N CYS A 23 -5.031 0.096 2.430 1.00 0.00 N ATOM 341 CA CYS A 23 -5.341 1.425 1.926 1.00 0.00 C ATOM 342 C CYS A 23 -6.389 1.354 0.821 1.00 0.00 C ATOM 343 O CYS A 23 -7.459 1.954 0.922 1.00 0.00 O ATOM 344 CB CYS A 23 -4.075 2.085 1.398 1.00 0.00 C ATOM 345 SG CYS A 23 -3.993 3.883 1.681 1.00 0.00 S ATOM 0 H CYS A 23 -4.064 -0.193 2.285 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.745 2.020 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.211 1.615 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.999 1.894 0.328 1.00 0.00 H new ATOM 350 N CYS A 24 -6.068 0.613 -0.235 1.00 0.00 N ATOM 351 CA CYS A 24 -6.974 0.456 -1.368 1.00 0.00 C ATOM 352 C CYS A 24 -8.343 -0.037 -0.905 1.00 0.00 C ATOM 353 O CYS A 24 -9.369 0.585 -1.187 1.00 0.00 O ATOM 354 CB CYS A 24 -6.378 -0.522 -2.380 1.00 0.00 C ATOM 355 SG CYS A 24 -7.110 -0.411 -4.044 1.00 0.00 S ATOM 0 H CYS A 24 -5.185 0.111 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.104 1.428 -1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.305 -0.342 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.506 -1.538 -2.006 1.00 0.00 H new ATOM 360 N LYS A 25 -8.350 -1.159 -0.190 1.00 0.00 N ATOM 361 CA LYS A 25 -9.585 -1.741 0.321 1.00 0.00 C ATOM 362 C LYS A 25 -10.435 -0.689 1.035 1.00 0.00 C ATOM 363 O LYS A 25 -11.659 -0.677 0.910 1.00 0.00 O ATOM 364 CB LYS A 25 -9.249 -2.891 1.273 1.00 0.00 C ATOM 365 CG LYS A 25 -10.445 -3.457 2.021 1.00 0.00 C ATOM 366 CD LYS A 25 -10.069 -3.853 3.440 1.00 0.00 C ATOM 367 CE LYS A 25 -10.950 -3.162 4.467 1.00 0.00 C ATOM 368 NZ LYS A 25 -10.309 -1.932 5.011 1.00 0.00 N ATOM 0 H LYS A 25 -7.509 -1.684 0.049 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.166 -2.123 -0.519 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.780 -3.693 0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.514 -2.543 1.998 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.245 -2.717 2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.832 -4.326 1.489 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.158 -4.934 3.552 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.025 -3.598 3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.905 -2.902 4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.165 -3.851 5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.942 -1.490 5.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.410 -2.183 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.127 -1.263 4.236 1.00 0.00 H new ATOM 382 N ASN A 26 -9.775 0.190 1.783 1.00 0.00 N ATOM 383 CA ASN A 26 -10.468 1.243 2.517 1.00 0.00 C ATOM 384 C ASN A 26 -10.937 2.349 1.577 1.00 0.00 C ATOM 385 O ASN A 26 -11.888 3.071 1.880 1.00 0.00 O ATOM 386 CB ASN A 26 -9.550 1.825 3.592 1.00 0.00 C ATOM 387 CG ASN A 26 -10.224 1.904 4.947 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.121 2.721 5.161 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.795 1.054 5.873 1.00 0.00 N ATOM 0 H ASN A 26 -8.761 0.194 1.897 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.345 0.805 2.992 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.653 1.211 3.671 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.229 2.822 3.291 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.211 1.062 6.804 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.049 0.394 5.653 1.00 0.00 H new ATOM 396 N ALA A 27 -10.267 2.479 0.438 1.00 0.00 N ATOM 397 CA ALA A 27 -10.618 3.498 -0.543 1.00 0.00 C ATOM 398 C ALA A 27 -11.903 3.127 -1.272 1.00 0.00 C ATOM 399 O ALA A 27 -12.661 3.996 -1.701 1.00 0.00 O ATOM 400 CB ALA A 27 -9.481 3.692 -1.536 1.00 0.00 C ATOM 0 H ALA A 27 -9.477 1.891 0.171 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.784 4.437 -0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.758 4.456 -2.262 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.583 4.006 -1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.286 2.753 -2.054 1.00 0.00 H new ATOM 406 N GLY A 28 -12.139 1.827 -1.408 1.00 0.00 N ATOM 407 CA GLY A 28 -13.329 1.354 -2.082 1.00 0.00 C ATOM 408 C GLY A 28 -13.032 0.246 -3.074 1.00 0.00 C ATOM 409 O GLY A 28 -13.672 0.154 -4.122 1.00 0.00 O ATOM 0 H GLY A 28 -11.523 1.091 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.043 0.993 -1.342 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.803 2.186 -2.603 1.00 0.00 H new ATOM 413 N HIS A 29 -12.058 -0.596 -2.744 1.00 0.00 N ATOM 414 CA HIS A 29 -11.677 -1.700 -3.614 1.00 0.00 C ATOM 415 C HIS A 29 -11.380 -2.957 -2.793 1.00 0.00 C ATOM 416 O HIS A 29 -11.958 -3.154 -1.723 1.00 0.00 O ATOM 417 CB HIS A 29 -10.465 -1.300 -4.460 1.00 0.00 C ATOM 418 CG HIS A 29 -10.640 0.007 -5.171 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.651 0.238 -6.080 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.927 1.156 -5.104 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.551 1.471 -6.543 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.514 2.050 -5.966 1.00 0.00 N ATOM 0 H HIS A 29 -11.519 -0.534 -1.880 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.508 -1.927 -4.281 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.587 -1.241 -3.817 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.270 -2.081 -5.195 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -9.059 1.336 -4.488 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -12.206 1.928 -7.270 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -10.200 3.006 -6.133 1.00 0.00 H new ATOM 431 N ASN A 30 -10.486 -3.809 -3.291 1.00 0.00 N ATOM 432 CA ASN A 30 -10.133 -5.040 -2.595 1.00 0.00 C ATOM 433 C ASN A 30 -8.738 -4.943 -1.986 1.00 0.00 C ATOM 434 O ASN A 30 -8.531 -5.299 -0.825 1.00 0.00 O ATOM 435 CB ASN A 30 -10.206 -6.231 -3.554 1.00 0.00 C ATOM 436 CG ASN A 30 -11.299 -7.212 -3.175 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.023 -8.312 -2.695 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.549 -6.819 -3.391 1.00 0.00 N ATOM 0 H ASN A 30 -9.994 -3.668 -4.173 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.849 -5.189 -1.787 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.382 -5.868 -4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.246 -6.747 -3.563 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.326 -7.437 -3.157 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.732 -5.899 -3.791 1.00 0.00 H new ATOM 445 N GLY A 31 -7.780 -4.464 -2.773 1.00 0.00 N ATOM 446 CA GLY A 31 -6.421 -4.334 -2.287 1.00 0.00 C ATOM 447 C GLY A 31 -5.477 -3.796 -3.342 1.00 0.00 C ATOM 448 O GLY A 31 -5.889 -3.052 -4.232 1.00 0.00 O ATOM 0 H GLY A 31 -7.921 -4.164 -3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.410 -3.671 -1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.065 -5.307 -1.948 1.00 0.00 H new ATOM 452 N GLY A 32 -4.209 -4.173 -3.241 1.00 0.00 N ATOM 453 CA GLY A 32 -3.221 -3.714 -4.199 1.00 0.00 C ATOM 454 C GLY A 32 -1.917 -4.480 -4.099 1.00 0.00 C ATOM 455 O GLY A 32 -1.869 -5.567 -3.524 1.00 0.00 O ATOM 0 H GLY A 32 -3.847 -4.789 -2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.622 -3.816 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.029 -2.653 -4.038 1.00 0.00 H new ATOM 459 N THR A 33 -0.855 -3.912 -4.663 1.00 0.00 N ATOM 460 CA THR A 33 0.456 -4.548 -4.636 1.00 0.00 C ATOM 461 C THR A 33 1.556 -3.522 -4.375 1.00 0.00 C ATOM 462 O THR A 33 1.335 -2.316 -4.490 1.00 0.00 O ATOM 463 CB THR A 33 0.722 -5.271 -5.957 1.00 0.00 C ATOM 464 OG1 THR A 33 2.012 -5.854 -5.960 1.00 0.00 O ATOM 465 CG2 THR A 33 0.625 -4.364 -7.165 1.00 0.00 C ATOM 0 H THR A 33 -0.878 -3.013 -5.144 1.00 0.00 H new ATOM 0 HA THR A 33 0.462 -5.274 -3.823 1.00 0.00 H new ATOM 0 HB THR A 33 -0.055 -6.032 -6.030 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.162 -6.313 -6.813 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.825 -4.939 -8.069 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.376 -3.937 -7.220 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.357 -3.561 -7.077 1.00 0.00 H new ATOM 473 N CYS A 34 2.739 -4.012 -4.025 1.00 0.00 N ATOM 474 CA CYS A 34 3.878 -3.144 -3.747 1.00 0.00 C ATOM 475 C CYS A 34 4.885 -3.192 -4.890 1.00 0.00 C ATOM 476 O CYS A 34 5.311 -4.270 -5.311 1.00 0.00 O ATOM 477 CB CYS A 34 4.552 -3.558 -2.440 1.00 0.00 C ATOM 478 SG CYS A 34 5.621 -2.278 -1.720 1.00 0.00 S ATOM 0 H CYS A 34 2.935 -5.008 -3.927 1.00 0.00 H new ATOM 0 HA CYS A 34 3.512 -2.122 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.783 -3.824 -1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.146 -4.455 -2.618 1.00 0.00 H new ATOM 483 N MET A 35 5.256 -2.019 -5.397 1.00 0.00 N ATOM 484 CA MET A 35 6.204 -1.930 -6.502 1.00 0.00 C ATOM 485 C MET A 35 7.293 -0.894 -6.230 1.00 0.00 C ATOM 486 O MET A 35 7.132 0.282 -6.545 1.00 0.00 O ATOM 487 CB MET A 35 5.465 -1.570 -7.791 1.00 0.00 C ATOM 488 CG MET A 35 4.929 -2.779 -8.543 1.00 0.00 C ATOM 489 SD MET A 35 5.752 -3.039 -10.126 1.00 0.00 S ATOM 490 CE MET A 35 7.239 -3.886 -9.598 1.00 0.00 C ATOM 0 H MET A 35 4.915 -1.119 -5.060 1.00 0.00 H new ATOM 0 HA MET A 35 6.684 -2.903 -6.608 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.636 -0.905 -7.551 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.139 -1.016 -8.444 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.051 -3.669 -7.925 1.00 0.00 H new ATOM 0 HG3 MET A 35 3.860 -2.652 -8.711 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.855 -4.116 -10.467 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.799 -3.247 -8.915 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.969 -4.812 -9.090 1.00 0.00 H new ATOM 500 N PHE A 36 8.410 -1.341 -5.664 1.00 0.00 N ATOM 501 CA PHE A 36 9.533 -0.457 -5.374 1.00 0.00 C ATOM 502 C PHE A 36 9.095 0.776 -4.580 1.00 0.00 C ATOM 503 O PHE A 36 9.226 1.908 -5.046 1.00 0.00 O ATOM 504 CB PHE A 36 10.205 -0.039 -6.683 1.00 0.00 C ATOM 505 CG PHE A 36 11.308 0.966 -6.513 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.499 0.599 -5.923 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.151 2.273 -6.947 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.523 1.513 -5.763 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.169 3.194 -6.791 1.00 0.00 C ATOM 510 CZ PHE A 36 13.357 2.814 -6.198 1.00 0.00 C ATOM 0 H PHE A 36 8.561 -2.314 -5.396 1.00 0.00 H new ATOM 0 HA PHE A 36 10.245 -1.003 -4.755 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.609 -0.926 -7.171 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.450 0.376 -7.350 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.633 -0.417 -5.581 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.224 2.574 -7.412 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.451 1.211 -5.299 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.036 4.210 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.154 3.532 -6.075 1.00 0.00 H new ATOM 520 N PHE A 37 8.587 0.546 -3.373 1.00 0.00 N ATOM 521 CA PHE A 37 8.146 1.632 -2.500 1.00 0.00 C ATOM 522 C PHE A 37 6.946 2.388 -3.074 1.00 0.00 C ATOM 523 O PHE A 37 6.544 3.419 -2.536 1.00 0.00 O ATOM 524 CB PHE A 37 9.303 2.600 -2.243 1.00 0.00 C ATOM 525 CG PHE A 37 10.609 1.909 -1.963 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.649 0.759 -1.192 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.796 2.408 -2.475 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.845 0.118 -0.936 1.00 0.00 C ATOM 529 CE2 PHE A 37 12.999 1.772 -2.222 1.00 0.00 C ATOM 530 CZ PHE A 37 13.022 0.625 -1.451 1.00 0.00 C ATOM 0 H PHE A 37 8.470 -0.386 -2.975 1.00 0.00 H new ATOM 0 HA PHE A 37 7.826 1.184 -1.559 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.423 3.250 -3.110 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.051 3.240 -1.398 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.732 0.358 -0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.782 3.304 -3.078 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.860 -0.778 -0.334 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.918 2.171 -2.626 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.959 0.126 -1.252 1.00 0.00 H new ATOM 540 N LYS A 38 6.368 1.874 -4.158 1.00 0.00 N ATOM 541 CA LYS A 38 5.213 2.511 -4.772 1.00 0.00 C ATOM 542 C LYS A 38 3.949 1.714 -4.469 1.00 0.00 C ATOM 543 O LYS A 38 3.890 0.508 -4.708 1.00 0.00 O ATOM 544 CB LYS A 38 5.416 2.637 -6.283 1.00 0.00 C ATOM 545 CG LYS A 38 5.392 4.072 -6.776 1.00 0.00 C ATOM 546 CD LYS A 38 6.092 4.208 -8.118 1.00 0.00 C ATOM 547 CE LYS A 38 6.827 5.534 -8.235 1.00 0.00 C ATOM 548 NZ LYS A 38 6.235 6.407 -9.285 1.00 0.00 N ATOM 0 H LYS A 38 6.681 1.023 -4.625 1.00 0.00 H new ATOM 0 HA LYS A 38 5.102 3.511 -4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.370 2.184 -6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.638 2.071 -6.795 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.360 4.410 -6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.876 4.718 -6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.798 3.388 -8.245 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.360 4.125 -8.921 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.799 6.050 -7.275 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.876 5.348 -8.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.765 7.301 -9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.285 5.925 -10.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.241 6.606 -9.052 1.00 0.00 H new ATOM 562 N CYS A 39 2.945 2.391 -3.926 1.00 0.00 N ATOM 563 CA CYS A 39 1.689 1.742 -3.572 1.00 0.00 C ATOM 564 C CYS A 39 0.698 1.772 -4.731 1.00 0.00 C ATOM 565 O CYS A 39 0.274 2.840 -5.172 1.00 0.00 O ATOM 566 CB CYS A 39 1.076 2.416 -2.342 1.00 0.00 C ATOM 567 SG CYS A 39 0.717 1.276 -0.966 1.00 0.00 S ATOM 0 H CYS A 39 2.976 3.390 -3.721 1.00 0.00 H new ATOM 0 HA CYS A 39 1.906 0.699 -3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.757 3.191 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.152 2.914 -2.637 1.00 0.00 H new ATOM 572 N LYS A 40 0.327 0.589 -5.209 1.00 0.00 N ATOM 573 CA LYS A 40 -0.624 0.467 -6.306 1.00 0.00 C ATOM 574 C LYS A 40 -1.804 -0.400 -5.885 1.00 0.00 C ATOM 575 O LYS A 40 -1.706 -1.167 -4.927 1.00 0.00 O ATOM 576 CB LYS A 40 0.056 -0.134 -7.537 1.00 0.00 C ATOM 577 CG LYS A 40 -0.633 0.215 -8.848 1.00 0.00 C ATOM 578 CD LYS A 40 -0.546 1.705 -9.144 1.00 0.00 C ATOM 579 CE LYS A 40 0.478 2.001 -10.228 1.00 0.00 C ATOM 580 NZ LYS A 40 -0.167 2.437 -11.497 1.00 0.00 N ATOM 0 H LYS A 40 0.672 -0.302 -4.852 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.990 1.462 -6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.089 0.212 -7.576 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.087 -1.218 -7.431 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.174 -0.346 -9.662 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.679 -0.088 -8.802 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.524 2.072 -9.456 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.279 2.242 -8.234 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.159 2.778 -9.881 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.078 1.110 -10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.565 2.629 -12.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.798 1.686 -11.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.719 3.302 -11.326 1.00 0.00 H new ATOM 594 N CYS A 41 -2.918 -0.274 -6.595 1.00 0.00 N ATOM 595 CA CYS A 41 -4.108 -1.045 -6.283 1.00 0.00 C ATOM 596 C CYS A 41 -4.188 -2.299 -7.143 1.00 0.00 C ATOM 597 O CYS A 41 -3.260 -2.621 -7.883 1.00 0.00 O ATOM 598 CB CYS A 41 -5.351 -0.190 -6.501 1.00 0.00 C ATOM 599 SG CYS A 41 -5.838 0.805 -5.054 1.00 0.00 S ATOM 0 H CYS A 41 -3.019 0.356 -7.391 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.053 -1.349 -5.238 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.175 0.478 -7.344 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.181 -0.840 -6.777 1.00 0.00 H new ATOM 604 N ALA A 42 -5.310 -3.002 -7.039 1.00 0.00 N ATOM 605 CA ALA A 42 -5.522 -4.223 -7.805 1.00 0.00 C ATOM 606 C ALA A 42 -6.982 -4.362 -8.223 1.00 0.00 C ATOM 607 O ALA A 42 -7.243 -4.440 -9.442 1.00 0.00 O ATOM 608 CB ALA A 42 -5.086 -5.436 -6.996 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.853 -4.394 -7.328 1.00 1.00 O ATOM 0 H ALA A 42 -6.088 -2.746 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.916 -4.165 -8.709 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.250 -6.341 -7.581 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.027 -5.349 -6.751 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.668 -5.488 -6.076 1.00 0.00 H new TER 615 ALA A 42