USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 303 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 NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 78 ZNZN :(H bumps) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0111 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.225 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= -0.573 (180deg=-3.03!) USER MOD Single : A 12 THR OG1 : rot -24:sc= -0.408! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 58:sc= 0.669 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 41 GLN : amide:sc=-0.00371 K(o=-0.0037,f=-0.59) USER MOD Single : A 43 ASN : amide:sc= 0.00369 X(o=0.0037,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 4 67.104 -19.859 -6.703 1.00 0.00 N ATOM 2 CA MET A 4 68.492 -19.985 -7.229 1.00 0.00 C ATOM 3 C MET A 4 69.327 -18.754 -6.878 1.00 0.00 C ATOM 4 O MET A 4 69.937 -18.140 -7.752 1.00 0.00 O ATOM 5 CB MET A 4 68.425 -20.164 -8.750 1.00 0.00 C ATOM 6 CG MET A 4 68.928 -21.515 -9.230 1.00 0.00 C ATOM 7 SD MET A 4 67.884 -22.878 -8.673 1.00 0.00 S ATOM 8 CE MET A 4 68.862 -24.293 -9.181 1.00 0.00 C ATOM 0 HA MET A 4 68.972 -20.850 -6.771 1.00 0.00 H new ATOM 0 HB2 MET A 4 67.393 -20.033 -9.077 1.00 0.00 H new ATOM 0 HB3 MET A 4 69.012 -19.378 -9.225 1.00 0.00 H new ATOM 0 HG2 MET A 4 68.972 -21.517 -10.319 1.00 0.00 H new ATOM 0 HG3 MET A 4 69.945 -21.670 -8.870 1.00 0.00 H new ATOM 0 HE1 MET A 4 68.345 -25.211 -8.904 1.00 0.00 H new ATOM 0 HE2 MET A 4 69.004 -24.268 -10.261 1.00 0.00 H new ATOM 0 HE3 MET A 4 69.833 -24.260 -8.687 1.00 0.00 H new ATOM 18 N THR A 5 69.336 -18.400 -5.588 1.00 0.00 N ATOM 19 CA THR A 5 70.082 -17.236 -5.089 1.00 0.00 C ATOM 20 C THR A 5 69.269 -15.950 -5.256 1.00 0.00 C ATOM 21 O THR A 5 69.271 -15.089 -4.376 1.00 0.00 O ATOM 22 CB THR A 5 71.438 -17.101 -5.788 1.00 0.00 C ATOM 23 OG1 THR A 5 72.138 -18.333 -5.767 1.00 0.00 O ATOM 24 CG2 THR A 5 72.335 -16.053 -5.161 1.00 0.00 C ATOM 0 H THR A 5 68.830 -18.908 -4.863 1.00 0.00 H new ATOM 0 HA THR A 5 70.262 -17.396 -4.026 1.00 0.00 H new ATOM 0 HB THR A 5 71.207 -16.795 -6.808 1.00 0.00 H new ATOM 0 HG1 THR A 5 73.001 -18.227 -6.220 1.00 0.00 H new ATOM 0 HG21 THR A 5 73.279 -16.009 -5.705 1.00 0.00 H new ATOM 0 HG22 THR A 5 71.845 -15.080 -5.206 1.00 0.00 H new ATOM 0 HG23 THR A 5 72.528 -16.314 -4.120 1.00 0.00 H new ATOM 32 N THR A 6 68.576 -15.829 -6.385 1.00 0.00 N ATOM 33 CA THR A 6 67.755 -14.660 -6.668 1.00 0.00 C ATOM 34 C THR A 6 66.506 -15.066 -7.452 1.00 0.00 C ATOM 35 O THR A 6 65.409 -15.140 -6.896 1.00 0.00 O ATOM 36 CB THR A 6 68.556 -13.620 -7.455 1.00 0.00 C ATOM 37 OG1 THR A 6 69.297 -14.242 -8.496 1.00 0.00 O ATOM 38 CG2 THR A 6 69.522 -12.834 -6.592 1.00 0.00 C ATOM 0 H THR A 6 68.569 -16.533 -7.123 1.00 0.00 H new ATOM 0 HA THR A 6 67.447 -14.218 -5.721 1.00 0.00 H new ATOM 0 HB THR A 6 67.820 -12.927 -7.862 1.00 0.00 H new ATOM 0 HG1 THR A 6 69.802 -13.562 -8.990 1.00 0.00 H new ATOM 0 HG21 THR A 6 70.059 -12.114 -7.210 1.00 0.00 H new ATOM 0 HG22 THR A 6 68.969 -12.305 -5.816 1.00 0.00 H new ATOM 0 HG23 THR A 6 70.234 -13.517 -6.129 1.00 0.00 H new ATOM 46 N SER A 7 66.684 -15.335 -8.745 1.00 0.00 N ATOM 47 CA SER A 7 65.574 -15.740 -9.605 1.00 0.00 C ATOM 48 C SER A 7 64.501 -14.658 -9.662 1.00 0.00 C ATOM 49 O SER A 7 63.505 -14.724 -8.939 1.00 0.00 O ATOM 50 CB SER A 7 64.963 -17.043 -9.094 1.00 0.00 C ATOM 51 OG SER A 7 65.543 -18.165 -9.737 1.00 0.00 O ATOM 0 H SER A 7 67.585 -15.280 -9.219 1.00 0.00 H new ATOM 0 HA SER A 7 65.965 -15.892 -10.611 1.00 0.00 H new ATOM 0 HB2 SER A 7 65.112 -17.120 -8.017 1.00 0.00 H new ATOM 0 HB3 SER A 7 63.887 -17.036 -9.268 1.00 0.00 H new ATOM 0 HG SER A 7 65.136 -18.987 -9.391 1.00 0.00 H new ATOM 57 N SER A 8 64.711 -13.665 -10.520 1.00 0.00 N ATOM 58 CA SER A 8 63.761 -12.566 -10.667 1.00 0.00 C ATOM 59 C SER A 8 63.508 -11.889 -9.322 1.00 0.00 C ATOM 60 O SER A 8 62.405 -11.415 -9.050 1.00 0.00 O ATOM 61 CB SER A 8 62.438 -13.074 -11.246 1.00 0.00 C ATOM 62 OG SER A 8 62.481 -13.117 -12.661 1.00 0.00 O ATOM 0 H SER A 8 65.530 -13.598 -11.124 1.00 0.00 H new ATOM 0 HA SER A 8 64.192 -11.837 -11.353 1.00 0.00 H new ATOM 0 HB2 SER A 8 62.226 -14.069 -10.856 1.00 0.00 H new ATOM 0 HB3 SER A 8 61.624 -12.425 -10.924 1.00 0.00 H new ATOM 0 HG SER A 8 61.624 -13.446 -13.004 1.00 0.00 H new ATOM 68 N ARG A 9 64.533 -11.853 -8.483 1.00 0.00 N ATOM 69 CA ARG A 9 64.422 -11.238 -7.172 1.00 0.00 C ATOM 70 C ARG A 9 64.431 -9.728 -7.288 1.00 0.00 C ATOM 71 O ARG A 9 64.734 -9.172 -8.344 1.00 0.00 O ATOM 72 CB ARG A 9 65.565 -11.701 -6.271 1.00 0.00 C ATOM 73 CG ARG A 9 65.113 -12.132 -4.884 1.00 0.00 C ATOM 74 CD ARG A 9 65.632 -11.185 -3.815 1.00 0.00 C ATOM 75 NE ARG A 9 65.242 -11.606 -2.471 1.00 0.00 N ATOM 76 CZ ARG A 9 65.756 -12.664 -1.845 1.00 0.00 C ATOM 77 NH1 ARG A 9 66.681 -13.410 -2.435 1.00 0.00 N ATOM 78 NH2 ARG A 9 65.349 -12.972 -0.621 1.00 0.00 N ATOM 0 H ARG A 9 65.452 -12.244 -8.689 1.00 0.00 H new ATOM 0 HA ARG A 9 63.475 -11.546 -6.728 1.00 0.00 H new ATOM 0 HB2 ARG A 9 66.080 -12.533 -6.751 1.00 0.00 H new ATOM 0 HB3 ARG A 9 66.289 -10.892 -6.173 1.00 0.00 H new ATOM 0 HG2 ARG A 9 64.024 -12.163 -4.847 1.00 0.00 H new ATOM 0 HG3 ARG A 9 65.468 -13.142 -4.681 1.00 0.00 H new ATOM 0 HD2 ARG A 9 66.719 -11.131 -3.876 1.00 0.00 H new ATOM 0 HD3 ARG A 9 65.251 -10.181 -4.005 1.00 0.00 H new ATOM 0 HE ARG A 9 64.534 -11.057 -1.983 1.00 0.00 H new ATOM 0 HH11 ARG A 9 67.003 -13.175 -3.374 1.00 0.00 H new ATOM 0 HH12 ARG A 9 67.070 -14.218 -1.950 1.00 0.00 H new ATOM 0 HH21 ARG A 9 64.643 -12.399 -0.159 1.00 0.00 H new ATOM 0 HH22 ARG A 9 65.742 -13.782 -0.141 1.00 0.00 H new ATOM 92 N TYR A 10 64.093 -9.072 -6.193 1.00 0.00 N ATOM 93 CA TYR A 10 64.051 -7.632 -6.151 1.00 0.00 C ATOM 94 C TYR A 10 65.460 -7.054 -6.089 1.00 0.00 C ATOM 95 O TYR A 10 66.430 -7.720 -6.451 1.00 0.00 O ATOM 96 CB TYR A 10 63.200 -7.203 -4.959 1.00 0.00 C ATOM 97 CG TYR A 10 61.762 -6.950 -5.336 1.00 0.00 C ATOM 98 CD1 TYR A 10 61.033 -7.930 -5.991 1.00 0.00 C ATOM 99 CD2 TYR A 10 61.141 -5.736 -5.063 1.00 0.00 C ATOM 100 CE1 TYR A 10 59.721 -7.714 -6.364 1.00 0.00 C ATOM 101 CE2 TYR A 10 59.830 -5.510 -5.437 1.00 0.00 C ATOM 102 CZ TYR A 10 59.124 -6.502 -6.087 1.00 0.00 C ATOM 103 OH TYR A 10 57.818 -6.278 -6.464 1.00 0.00 O ATOM 0 H TYR A 10 63.842 -9.525 -5.314 1.00 0.00 H new ATOM 0 HA TYR A 10 63.596 -7.243 -7.062 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.240 -7.976 -4.191 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.622 -6.298 -4.522 1.00 0.00 H new ATOM 0 HD1 TYR A 10 61.499 -8.879 -6.213 1.00 0.00 H new ATOM 0 HD2 TYR A 10 61.691 -4.959 -4.552 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.166 -8.490 -6.870 1.00 0.00 H new ATOM 0 HE2 TYR A 10 59.360 -4.562 -5.222 1.00 0.00 H new ATOM 0 HH TYR A 10 57.550 -5.375 -6.193 1.00 0.00 H new ATOM 113 N LYS A 11 65.564 -5.810 -5.668 1.00 0.00 N ATOM 114 CA LYS A 11 66.842 -5.140 -5.596 1.00 0.00 C ATOM 115 C LYS A 11 67.728 -5.767 -4.531 1.00 0.00 C ATOM 116 O LYS A 11 67.479 -6.881 -4.070 1.00 0.00 O ATOM 117 CB LYS A 11 66.640 -3.648 -5.330 1.00 0.00 C ATOM 118 CG LYS A 11 65.443 -3.064 -6.067 1.00 0.00 C ATOM 119 CD LYS A 11 65.857 -2.015 -7.083 1.00 0.00 C ATOM 120 CE LYS A 11 66.115 -2.635 -8.445 1.00 0.00 C ATOM 121 NZ LYS A 11 67.324 -3.500 -8.436 1.00 0.00 N ATOM 0 H LYS A 11 64.772 -5.241 -5.369 1.00 0.00 H new ATOM 0 HA LYS A 11 67.347 -5.256 -6.555 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.511 -3.491 -4.259 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.539 -3.108 -5.626 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.903 -3.864 -6.572 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.755 -2.620 -5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.076 -1.260 -7.167 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.757 -1.506 -6.737 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.249 -3.224 -8.747 1.00 0.00 H new ATOM 0 HE3 LYS A 11 66.238 -1.846 -9.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 67.874 -3.337 -9.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 67.909 -3.270 -7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 67.036 -4.498 -8.391 1.00 0.00 H new ATOM 135 N THR A 12 68.774 -5.052 -4.169 1.00 0.00 N ATOM 136 CA THR A 12 69.736 -5.529 -3.181 1.00 0.00 C ATOM 137 C THR A 12 69.788 -4.639 -1.949 1.00 0.00 C ATOM 138 O THR A 12 70.479 -4.954 -0.979 1.00 0.00 O ATOM 139 CB THR A 12 71.122 -5.555 -3.813 1.00 0.00 C ATOM 140 OG1 THR A 12 72.126 -5.685 -2.822 1.00 0.00 O ATOM 141 CG2 THR A 12 71.420 -4.298 -4.602 1.00 0.00 C ATOM 0 H THR A 12 68.986 -4.128 -4.546 1.00 0.00 H new ATOM 0 HA THR A 12 69.420 -6.524 -2.868 1.00 0.00 H new ATOM 0 HB THR A 12 71.127 -6.412 -4.486 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.783 -5.359 -1.964 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.419 -4.367 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.688 -4.188 -5.402 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.368 -3.433 -3.941 1.00 0.00 H new ATOM 149 N GLU A 13 69.101 -3.509 -2.002 1.00 0.00 N ATOM 150 CA GLU A 13 69.130 -2.567 -0.911 1.00 0.00 C ATOM 151 C GLU A 13 68.209 -2.965 0.242 1.00 0.00 C ATOM 152 O GLU A 13 67.632 -4.045 0.241 1.00 0.00 O ATOM 153 CB GLU A 13 68.789 -1.180 -1.430 1.00 0.00 C ATOM 154 CG GLU A 13 70.006 -0.286 -1.586 1.00 0.00 C ATOM 155 CD GLU A 13 69.925 0.637 -2.784 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.240 1.678 -2.688 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.554 0.324 -3.816 1.00 0.00 O ATOM 0 H GLU A 13 68.519 -3.228 -2.791 1.00 0.00 H new ATOM 0 HA GLU A 13 70.140 -2.566 -0.501 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.288 -1.272 -2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.083 -0.707 -0.747 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.126 0.313 -0.683 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.896 -0.909 -1.676 1.00 0.00 H new ATOM 164 N LEU A 14 68.110 -2.099 1.247 1.00 0.00 N ATOM 165 CA LEU A 14 67.286 -2.375 2.414 1.00 0.00 C ATOM 166 C LEU A 14 67.006 -1.103 3.212 1.00 0.00 C ATOM 167 O LEU A 14 67.817 -0.176 3.221 1.00 0.00 O ATOM 168 CB LEU A 14 67.956 -3.419 3.323 1.00 0.00 C ATOM 169 CG LEU A 14 69.489 -3.399 3.394 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.108 -4.238 2.290 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.026 -1.978 3.358 1.00 0.00 C ATOM 0 H LEU A 14 68.592 -1.200 1.274 1.00 0.00 H new ATOM 0 HA LEU A 14 66.338 -2.773 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.568 -3.287 4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.645 -4.409 2.989 1.00 0.00 H new ATOM 0 HG LEU A 14 69.774 -3.842 4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.194 -4.201 2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.772 -5.270 2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.803 -3.845 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.115 -1.999 3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.716 -1.495 2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.633 -1.419 4.207 1.00 0.00 H new ATOM 183 N CYS A 15 65.854 -1.061 3.883 1.00 0.00 N ATOM 184 CA CYS A 15 65.473 0.097 4.678 1.00 0.00 C ATOM 185 C CYS A 15 66.333 0.164 5.938 1.00 0.00 C ATOM 186 O CYS A 15 65.911 -0.267 7.012 1.00 0.00 O ATOM 187 CB CYS A 15 63.967 0.033 5.032 1.00 0.00 C ATOM 188 SG CYS A 15 63.216 1.615 5.586 1.00 0.00 S ATOM 0 H CYS A 15 65.171 -1.819 3.889 1.00 0.00 H new ATOM 0 HA CYS A 15 65.642 1.004 4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.421 -0.321 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.828 -0.710 5.818 1.00 0.00 H new ATOM 193 N ARG A 16 67.549 0.706 5.800 1.00 0.00 N ATOM 194 CA ARG A 16 68.474 0.813 6.912 1.00 0.00 C ATOM 195 C ARG A 16 68.079 1.946 7.870 1.00 0.00 C ATOM 196 O ARG A 16 67.195 1.774 8.707 1.00 0.00 O ATOM 197 CB ARG A 16 69.896 1.019 6.376 1.00 0.00 C ATOM 198 CG ARG A 16 70.667 -0.276 6.222 1.00 0.00 C ATOM 199 CD ARG A 16 72.023 -0.042 5.587 1.00 0.00 C ATOM 200 NE ARG A 16 72.678 -1.295 5.248 1.00 0.00 N ATOM 201 CZ ARG A 16 73.173 -2.137 6.151 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.114 -1.841 7.442 1.00 0.00 N ATOM 203 NH2 ARG A 16 73.732 -3.274 5.763 1.00 0.00 N ATOM 0 H ARG A 16 67.908 1.076 4.920 1.00 0.00 H new ATOM 0 HA ARG A 16 68.437 -0.114 7.484 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.844 1.521 5.410 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.440 1.681 7.050 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.797 -0.742 7.199 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.093 -0.972 5.611 1.00 0.00 H new ATOM 0 HD2 ARG A 16 71.905 0.563 4.688 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.653 0.525 6.272 1.00 0.00 H new ATOM 0 HE ARG A 16 72.763 -1.542 4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.688 -0.965 7.745 1.00 0.00 H new ATOM 0 HH12 ARG A 16 73.495 -2.489 8.132 1.00 0.00 H new ATOM 0 HH21 ARG A 16 73.783 -3.505 4.771 1.00 0.00 H new ATOM 0 HH22 ARG A 16 74.111 -3.919 6.457 1.00 0.00 H new ATOM 217 N THR A 17 68.737 3.098 7.739 1.00 0.00 N ATOM 218 CA THR A 17 68.452 4.255 8.579 1.00 0.00 C ATOM 219 C THR A 17 67.144 4.909 8.148 1.00 0.00 C ATOM 220 O THR A 17 66.505 5.631 8.909 1.00 0.00 O ATOM 221 CB THR A 17 69.588 5.273 8.498 1.00 0.00 C ATOM 222 OG1 THR A 17 69.346 6.367 9.368 1.00 0.00 O ATOM 223 CG2 THR A 17 69.782 5.832 7.108 1.00 0.00 C ATOM 0 H THR A 17 69.476 3.252 7.053 1.00 0.00 H new ATOM 0 HA THR A 17 68.360 3.914 9.610 1.00 0.00 H new ATOM 0 HB THR A 17 70.487 4.730 8.788 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.085 7.007 9.303 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.603 6.549 7.116 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.015 5.020 6.419 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.868 6.330 6.785 1.00 0.00 H new ATOM 231 N TYR A 18 66.770 4.633 6.915 1.00 0.00 N ATOM 232 CA TYR A 18 65.571 5.147 6.310 1.00 0.00 C ATOM 233 C TYR A 18 64.340 4.843 7.155 1.00 0.00 C ATOM 234 O TYR A 18 63.479 5.701 7.361 1.00 0.00 O ATOM 235 CB TYR A 18 65.446 4.465 4.969 1.00 0.00 C ATOM 236 CG TYR A 18 66.391 4.991 3.918 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.720 5.261 4.203 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.938 5.239 2.643 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.568 5.754 3.235 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.770 5.734 1.673 1.00 0.00 C ATOM 241 CZ TYR A 18 68.088 5.989 1.970 1.00 0.00 C ATOM 242 OH TYR A 18 68.928 6.481 0.998 1.00 0.00 O ATOM 0 H TYR A 18 67.310 4.029 6.295 1.00 0.00 H new ATOM 0 HA TYR A 18 65.632 6.231 6.216 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.623 3.397 5.099 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.423 4.577 4.611 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.097 5.082 5.199 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.905 5.039 2.401 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.603 5.954 3.470 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.392 5.923 0.679 1.00 0.00 H new ATOM 0 HH TYR A 18 68.431 6.589 0.160 1.00 0.00 H new ATOM 252 N SER A 19 64.261 3.598 7.618 1.00 0.00 N ATOM 253 CA SER A 19 63.143 3.124 8.426 1.00 0.00 C ATOM 254 C SER A 19 62.793 4.079 9.564 1.00 0.00 C ATOM 255 O SER A 19 61.700 4.007 10.129 1.00 0.00 O ATOM 256 CB SER A 19 63.461 1.741 8.992 1.00 0.00 C ATOM 257 OG SER A 19 62.469 0.800 8.625 1.00 0.00 O ATOM 0 H SER A 19 64.973 2.889 7.442 1.00 0.00 H new ATOM 0 HA SER A 19 62.274 3.071 7.770 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.433 1.410 8.627 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.530 1.796 10.078 1.00 0.00 H new ATOM 0 HG SER A 19 62.397 0.765 7.648 1.00 0.00 H new ATOM 263 N GLU A 20 63.713 4.968 9.896 1.00 0.00 N ATOM 264 CA GLU A 20 63.494 5.933 10.960 1.00 0.00 C ATOM 265 C GLU A 20 63.192 7.300 10.373 1.00 0.00 C ATOM 266 O GLU A 20 63.585 8.335 10.911 1.00 0.00 O ATOM 267 CB GLU A 20 64.706 5.996 11.885 1.00 0.00 C ATOM 268 CG GLU A 20 64.364 5.568 13.295 1.00 0.00 C ATOM 269 CD GLU A 20 65.245 6.215 14.349 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.457 6.380 14.091 1.00 0.00 O ATOM 271 OE2 GLU A 20 64.724 6.553 15.434 1.00 0.00 O ATOM 0 H GLU A 20 64.623 5.042 9.442 1.00 0.00 H new ATOM 0 HA GLU A 20 62.635 5.613 11.550 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.495 5.355 11.493 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.099 7.013 11.900 1.00 0.00 H new ATOM 0 HG2 GLU A 20 63.322 5.816 13.500 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.455 4.484 13.371 1.00 0.00 H new ATOM 278 N SER A 21 62.484 7.276 9.259 1.00 0.00 N ATOM 279 CA SER A 21 62.095 8.498 8.553 1.00 0.00 C ATOM 280 C SER A 21 63.304 9.189 7.927 1.00 0.00 C ATOM 281 O SER A 21 63.215 10.341 7.502 1.00 0.00 O ATOM 282 CB SER A 21 61.397 9.470 9.507 1.00 0.00 C ATOM 283 OG SER A 21 60.426 8.802 10.295 1.00 0.00 O ATOM 0 H SER A 21 62.160 6.417 8.814 1.00 0.00 H new ATOM 0 HA SER A 21 61.408 8.209 7.758 1.00 0.00 H new ATOM 0 HB2 SER A 21 62.135 9.941 10.156 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.921 10.267 8.935 1.00 0.00 H new ATOM 0 HG SER A 21 59.995 9.444 10.897 1.00 0.00 H new ATOM 289 N GLY A 22 64.437 8.493 7.881 1.00 0.00 N ATOM 290 CA GLY A 22 65.637 9.075 7.324 1.00 0.00 C ATOM 291 C GLY A 22 65.525 9.426 5.850 1.00 0.00 C ATOM 292 O GLY A 22 66.342 10.195 5.338 1.00 0.00 O ATOM 0 H GLY A 22 64.541 7.537 8.221 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.885 9.977 7.884 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.464 8.378 7.459 1.00 0.00 H new ATOM 296 N ARG A 23 64.524 8.858 5.172 1.00 0.00 N ATOM 297 CA ARG A 23 64.309 9.111 3.741 1.00 0.00 C ATOM 298 C ARG A 23 63.250 8.206 3.121 1.00 0.00 C ATOM 299 O ARG A 23 62.176 8.652 2.720 1.00 0.00 O ATOM 300 CB ARG A 23 65.597 8.918 2.973 1.00 0.00 C ATOM 301 CG ARG A 23 65.577 9.535 1.590 1.00 0.00 C ATOM 302 CD ARG A 23 65.340 8.486 0.509 1.00 0.00 C ATOM 303 NE ARG A 23 64.238 8.862 -0.371 1.00 0.00 N ATOM 304 CZ ARG A 23 64.393 9.455 -1.552 1.00 0.00 C ATOM 305 NH1 ARG A 23 65.609 9.740 -2.008 1.00 0.00 N ATOM 306 NH2 ARG A 23 63.329 9.760 -2.281 1.00 0.00 N ATOM 0 H ARG A 23 63.848 8.219 5.590 1.00 0.00 H new ATOM 0 HA ARG A 23 63.959 10.141 3.672 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.419 9.352 3.543 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.800 7.851 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.794 10.292 1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.524 10.042 1.404 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.249 8.357 -0.079 1.00 0.00 H new ATOM 0 HD3 ARG A 23 65.123 7.525 0.975 1.00 0.00 H new ATOM 0 HE ARG A 23 63.288 8.657 -0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 23 66.431 9.504 -1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 23 65.720 10.195 -2.914 1.00 0.00 H new ATOM 0 HH21 ARG A 23 62.395 9.540 -1.936 1.00 0.00 H new ATOM 0 HH22 ARG A 23 63.445 10.215 -3.187 1.00 0.00 H new ATOM 320 N CYS A 24 63.588 6.941 3.030 1.00 0.00 N ATOM 321 CA CYS A 24 62.723 5.938 2.430 1.00 0.00 C ATOM 322 C CYS A 24 62.532 6.255 0.950 1.00 0.00 C ATOM 323 O CYS A 24 61.552 6.893 0.550 1.00 0.00 O ATOM 324 CB CYS A 24 61.377 5.847 3.137 1.00 0.00 C ATOM 325 SG CYS A 24 61.330 4.717 4.576 1.00 0.00 S ATOM 0 H CYS A 24 64.475 6.571 3.371 1.00 0.00 H new ATOM 0 HA CYS A 24 63.204 4.966 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.090 6.845 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.627 5.523 2.416 1.00 0.00 H new ATOM 330 N ARG A 25 63.497 5.808 0.152 1.00 0.00 N ATOM 331 CA ARG A 25 63.498 6.025 -1.291 1.00 0.00 C ATOM 332 C ARG A 25 62.212 5.503 -1.956 1.00 0.00 C ATOM 333 O ARG A 25 61.909 5.847 -3.096 1.00 0.00 O ATOM 334 CB ARG A 25 64.753 5.360 -1.865 1.00 0.00 C ATOM 335 CG ARG A 25 64.883 5.438 -3.374 1.00 0.00 C ATOM 336 CD ARG A 25 65.662 6.673 -3.788 1.00 0.00 C ATOM 337 NE ARG A 25 66.034 6.638 -5.198 1.00 0.00 N ATOM 338 CZ ARG A 25 66.284 7.723 -5.923 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.223 8.929 -5.368 1.00 0.00 N ATOM 340 NH2 ARG A 25 66.599 7.597 -7.205 1.00 0.00 N ATOM 0 H ARG A 25 64.304 5.283 0.489 1.00 0.00 H new ATOM 0 HA ARG A 25 63.518 7.094 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.631 5.824 -1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.759 4.311 -1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.385 4.545 -3.746 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.892 5.459 -3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.062 7.562 -3.593 1.00 0.00 H new ATOM 0 HD3 ARG A 25 66.561 6.756 -3.178 1.00 0.00 H new ATOM 0 HE ARG A 25 66.106 5.728 -5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 25 65.983 9.025 -4.381 1.00 0.00 H new ATOM 0 HH12 ARG A 25 66.416 9.759 -5.929 1.00 0.00 H new ATOM 0 HH21 ARG A 25 66.648 6.671 -7.629 1.00 0.00 H new ATOM 0 HH22 ARG A 25 66.792 8.426 -7.767 1.00 0.00 H new ATOM 354 N TYR A 26 61.448 4.705 -1.216 1.00 0.00 N ATOM 355 CA TYR A 26 60.170 4.158 -1.678 1.00 0.00 C ATOM 356 C TYR A 26 59.180 4.202 -0.521 1.00 0.00 C ATOM 357 O TYR A 26 58.557 3.199 -0.188 1.00 0.00 O ATOM 358 CB TYR A 26 60.315 2.708 -2.142 1.00 0.00 C ATOM 359 CG TYR A 26 61.165 2.499 -3.371 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.225 3.450 -4.380 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.899 1.333 -3.522 1.00 0.00 C ATOM 362 CE1 TYR A 26 62.001 3.245 -5.505 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.674 1.119 -4.637 1.00 0.00 C ATOM 364 CZ TYR A 26 62.725 2.078 -5.626 1.00 0.00 C ATOM 365 OH TYR A 26 63.500 1.868 -6.743 1.00 0.00 O ATOM 0 H TYR A 26 61.698 4.416 -0.270 1.00 0.00 H new ATOM 0 HA TYR A 26 59.823 4.755 -2.522 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.740 2.125 -1.325 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.321 2.307 -2.337 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.657 4.364 -4.285 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.861 0.579 -2.750 1.00 0.00 H new ATOM 0 HE1 TYR A 26 62.040 3.993 -6.283 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.240 0.205 -4.738 1.00 0.00 H new ATOM 0 HH TYR A 26 63.946 0.998 -6.673 1.00 0.00 H new ATOM 375 N GLY A 27 59.036 5.378 0.079 1.00 0.00 N ATOM 376 CA GLY A 27 58.130 5.547 1.211 1.00 0.00 C ATOM 377 C GLY A 27 56.843 4.750 1.087 1.00 0.00 C ATOM 378 O GLY A 27 56.086 4.907 0.130 1.00 0.00 O ATOM 0 H GLY A 27 59.532 6.225 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.645 5.249 2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 27 57.884 6.604 1.314 1.00 0.00 H new ATOM 382 N ALA A 28 56.620 3.871 2.072 1.00 0.00 N ATOM 383 CA ALA A 28 55.442 3.004 2.114 1.00 0.00 C ATOM 384 C ALA A 28 55.506 1.896 1.060 1.00 0.00 C ATOM 385 O ALA A 28 54.781 0.905 1.147 1.00 0.00 O ATOM 386 CB ALA A 28 54.162 3.819 1.959 1.00 0.00 C ATOM 0 H ALA A 28 57.253 3.743 2.861 1.00 0.00 H new ATOM 0 HA ALA A 28 55.433 2.523 3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.300 3.153 1.993 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.092 4.545 2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.178 4.343 1.003 1.00 0.00 H new ATOM 392 N LYS A 29 56.375 2.073 0.074 1.00 0.00 N ATOM 393 CA LYS A 29 56.542 1.117 -0.991 1.00 0.00 C ATOM 394 C LYS A 29 57.966 0.592 -1.042 1.00 0.00 C ATOM 395 O LYS A 29 58.410 0.098 -2.083 1.00 0.00 O ATOM 396 CB LYS A 29 56.202 1.771 -2.320 1.00 0.00 C ATOM 397 CG LYS A 29 55.524 0.825 -3.276 1.00 0.00 C ATOM 398 CD LYS A 29 54.150 1.331 -3.682 1.00 0.00 C ATOM 399 CE LYS A 29 53.224 1.454 -2.480 1.00 0.00 C ATOM 400 NZ LYS A 29 51.840 1.001 -2.798 1.00 0.00 N ATOM 0 H LYS A 29 56.982 2.889 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 29 55.872 0.279 -0.802 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.553 2.629 -2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.115 2.151 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.143 0.698 -4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.429 -0.156 -2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.248 2.302 -4.168 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.712 0.651 -4.412 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.619 0.862 -1.655 1.00 0.00 H new ATOM 0 HE3 LYS A 29 53.199 2.491 -2.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.240 1.100 -1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.453 1.582 -3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 51.860 0.004 -3.093 1.00 0.00 H new ATOM 414 N CYS A 30 58.699 0.732 0.059 1.00 0.00 N ATOM 415 CA CYS A 30 60.091 0.308 0.074 1.00 0.00 C ATOM 416 C CYS A 30 60.294 -1.155 0.430 1.00 0.00 C ATOM 417 O CYS A 30 59.760 -1.673 1.415 1.00 0.00 O ATOM 418 CB CYS A 30 60.925 1.188 0.997 1.00 0.00 C ATOM 419 SG CYS A 30 60.418 1.186 2.750 1.00 0.00 S ATOM 0 H CYS A 30 58.359 1.128 0.935 1.00 0.00 H new ATOM 0 HA CYS A 30 60.433 0.425 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.965 0.866 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.887 2.212 0.627 1.00 0.00 H new ATOM 424 N GLN A 31 61.107 -1.790 -0.401 1.00 0.00 N ATOM 425 CA GLN A 31 61.474 -3.181 -0.248 1.00 0.00 C ATOM 426 C GLN A 31 62.993 -3.320 -0.287 1.00 0.00 C ATOM 427 O GLN A 31 63.550 -4.305 0.199 1.00 0.00 O ATOM 428 CB GLN A 31 60.840 -4.034 -1.345 1.00 0.00 C ATOM 429 CG GLN A 31 59.921 -5.119 -0.821 1.00 0.00 C ATOM 430 CD GLN A 31 58.961 -5.623 -1.883 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.094 -4.885 -2.348 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.106 -6.885 -2.270 1.00 0.00 N ATOM 0 H GLN A 31 61.534 -1.342 -1.212 1.00 0.00 H new ATOM 0 HA GLN A 31 61.104 -3.534 0.714 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.276 -3.386 -2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.631 -4.495 -1.937 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.519 -5.951 -0.451 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.353 -4.733 0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.839 -7.464 -1.859 1.00 0.00 H new ATOM 0 HE22 GLN A 31 58.485 -7.276 -2.978 1.00 0.00 H new ATOM 441 N PHE A 32 63.659 -2.322 -0.860 1.00 0.00 N ATOM 442 CA PHE A 32 65.107 -2.349 -0.958 1.00 0.00 C ATOM 443 C PHE A 32 65.719 -0.954 -1.079 1.00 0.00 C ATOM 444 O PHE A 32 66.119 -0.363 -0.078 1.00 0.00 O ATOM 445 CB PHE A 32 65.542 -3.184 -2.153 1.00 0.00 C ATOM 446 CG PHE A 32 65.348 -4.660 -1.982 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.139 -5.246 -2.305 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.384 -5.464 -1.537 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.963 -6.612 -2.185 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.213 -6.832 -1.409 1.00 0.00 C ATOM 451 CZ PHE A 32 65.002 -7.406 -1.736 1.00 0.00 C ATOM 0 H PHE A 32 63.220 -1.493 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 32 65.469 -2.794 -0.031 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.986 -2.856 -3.031 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.596 -2.989 -2.352 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.323 -4.631 -2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.336 -5.019 -1.287 1.00 0.00 H new ATOM 0 HE1 PHE A 32 63.014 -7.059 -2.442 1.00 0.00 H new ATOM 0 HE2 PHE A 32 67.026 -7.448 -1.054 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.866 -8.473 -1.641 1.00 0.00 H new ATOM 461 N ALA A 33 65.831 -0.470 -2.326 1.00 0.00 N ATOM 462 CA ALA A 33 66.439 0.830 -2.632 1.00 0.00 C ATOM 463 C ALA A 33 66.289 1.832 -1.500 1.00 0.00 C ATOM 464 O ALA A 33 65.228 2.415 -1.321 1.00 0.00 O ATOM 465 CB ALA A 33 65.854 1.392 -3.917 1.00 0.00 C ATOM 0 H ALA A 33 65.501 -0.972 -3.151 1.00 0.00 H new ATOM 0 HA ALA A 33 67.508 0.659 -2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.313 2.357 -4.134 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.052 0.703 -4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.778 1.520 -3.801 1.00 0.00 H new ATOM 471 N HIS A 34 67.370 2.030 -0.756 1.00 0.00 N ATOM 472 CA HIS A 34 67.384 2.957 0.373 1.00 0.00 C ATOM 473 C HIS A 34 68.853 3.341 0.717 1.00 0.00 C ATOM 474 O HIS A 34 69.647 3.592 -0.188 1.00 0.00 O ATOM 475 CB HIS A 34 66.677 2.284 1.555 1.00 0.00 C ATOM 476 CG HIS A 34 65.234 2.602 1.735 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.322 2.919 0.753 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.560 2.626 2.883 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.139 3.117 1.364 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.253 2.938 2.663 1.00 0.00 N ATOM 0 H HIS A 34 68.259 1.556 -0.916 1.00 0.00 H new ATOM 0 HA HIS A 34 66.857 3.879 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.777 1.204 1.442 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.203 2.559 2.469 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.508 2.990 -0.247 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.990 2.426 3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.223 3.386 0.858 1.00 0.00 H new ATOM 488 N GLY A 35 69.214 3.388 2.011 1.00 0.00 N ATOM 489 CA GLY A 35 70.561 3.735 2.422 1.00 0.00 C ATOM 490 C GLY A 35 71.637 3.021 1.636 1.00 0.00 C ATOM 491 O GLY A 35 71.929 3.373 0.496 1.00 0.00 O ATOM 0 H GLY A 35 68.579 3.187 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.698 4.811 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.680 3.502 3.480 1.00 0.00 H new ATOM 495 N LEU A 36 72.227 2.015 2.261 1.00 0.00 N ATOM 496 CA LEU A 36 73.286 1.232 1.642 1.00 0.00 C ATOM 497 C LEU A 36 72.694 0.053 0.863 1.00 0.00 C ATOM 498 O LEU A 36 72.305 0.202 -0.292 1.00 0.00 O ATOM 499 CB LEU A 36 74.243 0.760 2.735 1.00 0.00 C ATOM 500 CG LEU A 36 75.305 -0.230 2.286 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.643 0.473 2.146 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.403 -1.385 3.271 1.00 0.00 C ATOM 0 H LEU A 36 71.987 1.719 3.207 1.00 0.00 H new ATOM 0 HA LEU A 36 73.837 1.843 0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.740 1.632 3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.659 0.303 3.534 1.00 0.00 H new ATOM 0 HG LEU A 36 75.023 -0.636 1.314 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.399 -0.244 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.560 1.270 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.933 0.898 3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.168 -2.085 2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.669 -1.002 4.256 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.442 -1.897 3.328 1.00 0.00 H new ATOM 514 N GLY A 37 72.578 -1.099 1.514 1.00 0.00 N ATOM 515 CA GLY A 37 71.993 -2.260 0.881 1.00 0.00 C ATOM 516 C GLY A 37 72.676 -2.689 -0.401 1.00 0.00 C ATOM 517 O GLY A 37 72.103 -2.613 -1.488 1.00 0.00 O ATOM 0 H GLY A 37 72.882 -1.247 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 37 72.015 -3.092 1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.945 -2.052 0.667 1.00 0.00 H new ATOM 521 N GLU A 38 73.883 -3.185 -0.258 1.00 0.00 N ATOM 522 CA GLU A 38 74.655 -3.687 -1.391 1.00 0.00 C ATOM 523 C GLU A 38 75.148 -5.089 -1.076 1.00 0.00 C ATOM 524 O GLU A 38 76.228 -5.490 -1.505 1.00 0.00 O ATOM 525 CB GLU A 38 75.842 -2.761 -1.700 1.00 0.00 C ATOM 526 CG GLU A 38 75.516 -1.278 -1.592 1.00 0.00 C ATOM 527 CD GLU A 38 76.285 -0.439 -2.595 1.00 0.00 C ATOM 528 OE1 GLU A 38 77.470 -0.136 -2.333 1.00 0.00 O ATOM 529 OE2 GLU A 38 75.705 -0.081 -3.642 1.00 0.00 O ATOM 0 H GLU A 38 74.363 -3.256 0.639 1.00 0.00 H new ATOM 0 HA GLU A 38 74.015 -3.713 -2.273 1.00 0.00 H new ATOM 0 HB2 GLU A 38 76.658 -2.994 -1.016 1.00 0.00 H new ATOM 0 HB3 GLU A 38 76.201 -2.971 -2.708 1.00 0.00 H new ATOM 0 HG2 GLU A 38 74.447 -1.132 -1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 38 75.743 -0.932 -0.584 1.00 0.00 H new ATOM 536 N LEU A 39 74.357 -5.824 -0.293 1.00 0.00 N ATOM 537 CA LEU A 39 74.726 -7.186 0.105 1.00 0.00 C ATOM 538 C LEU A 39 74.500 -8.196 -1.015 1.00 0.00 C ATOM 539 O LEU A 39 74.897 -9.355 -0.905 1.00 0.00 O ATOM 540 CB LEU A 39 73.925 -7.606 1.325 1.00 0.00 C ATOM 541 CG LEU A 39 73.884 -6.564 2.428 1.00 0.00 C ATOM 542 CD1 LEU A 39 72.464 -6.396 2.941 1.00 0.00 C ATOM 543 CD2 LEU A 39 74.830 -6.947 3.556 1.00 0.00 C ATOM 0 H LEU A 39 73.462 -5.503 0.077 1.00 0.00 H new ATOM 0 HA LEU A 39 75.791 -7.175 0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 39 72.905 -7.833 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 39 74.349 -8.527 1.725 1.00 0.00 H new ATOM 0 HG LEU A 39 74.214 -5.608 2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 39 72.449 -5.646 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 39 71.818 -6.075 2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 39 72.105 -7.346 3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 39 74.789 -6.189 4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 39 74.533 -7.911 3.968 1.00 0.00 H new ATOM 0 HD23 LEU A 39 75.847 -7.015 3.170 1.00 0.00 H new ATOM 555 N ARG A 40 73.862 -7.751 -2.084 1.00 0.00 N ATOM 556 CA ARG A 40 73.578 -8.604 -3.229 1.00 0.00 C ATOM 557 C ARG A 40 74.147 -7.987 -4.497 1.00 0.00 C ATOM 558 O ARG A 40 73.753 -8.349 -5.605 1.00 0.00 O ATOM 559 CB ARG A 40 72.064 -8.839 -3.382 1.00 0.00 C ATOM 560 CG ARG A 40 71.234 -8.412 -2.175 1.00 0.00 C ATOM 561 CD ARG A 40 71.186 -9.497 -1.106 1.00 0.00 C ATOM 562 NE ARG A 40 69.886 -9.553 -0.435 1.00 0.00 N ATOM 563 CZ ARG A 40 68.756 -9.928 -1.034 1.00 0.00 C ATOM 564 NH1 ARG A 40 68.765 -10.308 -2.303 1.00 0.00 N ATOM 565 NH2 ARG A 40 67.614 -9.930 -0.358 1.00 0.00 N ATOM 0 H ARG A 40 73.527 -6.793 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 40 74.054 -9.570 -3.060 1.00 0.00 H new ATOM 0 HB2 ARG A 40 71.712 -8.297 -4.260 1.00 0.00 H new ATOM 0 HB3 ARG A 40 71.890 -9.898 -3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 40 71.655 -7.501 -1.749 1.00 0.00 H new ATOM 0 HG3 ARG A 40 70.220 -8.175 -2.497 1.00 0.00 H new ATOM 0 HD2 ARG A 40 71.400 -10.464 -1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 40 71.967 -9.313 -0.368 1.00 0.00 H new ATOM 0 HE ARG A 40 69.842 -9.289 0.549 1.00 0.00 H new ATOM 0 HH11 ARG A 40 69.640 -10.315 -2.827 1.00 0.00 H new ATOM 0 HH12 ARG A 40 67.897 -10.594 -2.756 1.00 0.00 H new ATOM 0 HH21 ARG A 40 67.600 -9.644 0.621 1.00 0.00 H new ATOM 0 HH22 ARG A 40 66.750 -10.217 -0.818 1.00 0.00 H new ATOM 579 N GLN A 41 75.084 -7.055 -4.327 1.00 0.00 N ATOM 580 CA GLN A 41 75.702 -6.388 -5.445 1.00 0.00 C ATOM 581 C GLN A 41 77.161 -6.050 -5.169 1.00 0.00 C ATOM 582 O GLN A 41 77.961 -5.933 -6.098 1.00 0.00 O ATOM 583 CB GLN A 41 74.918 -5.123 -5.775 1.00 0.00 C ATOM 584 CG GLN A 41 73.659 -5.413 -6.573 1.00 0.00 C ATOM 585 CD GLN A 41 73.872 -5.323 -8.072 1.00 0.00 C ATOM 586 OE1 GLN A 41 74.998 -5.428 -8.561 1.00 0.00 O ATOM 587 NE2 GLN A 41 72.786 -5.119 -8.810 1.00 0.00 N ATOM 0 H GLN A 41 75.425 -6.752 -3.415 1.00 0.00 H new ATOM 0 HA GLN A 41 75.685 -7.066 -6.298 1.00 0.00 H new ATOM 0 HB2 GLN A 41 74.649 -4.614 -4.849 1.00 0.00 H new ATOM 0 HB3 GLN A 41 75.554 -4.442 -6.340 1.00 0.00 H new ATOM 0 HG2 GLN A 41 73.299 -6.411 -6.322 1.00 0.00 H new ATOM 0 HG3 GLN A 41 72.880 -4.710 -6.280 1.00 0.00 H new ATOM 0 HE21 GLN A 41 71.873 -5.038 -8.362 1.00 0.00 H new ATOM 0 HE22 GLN A 41 72.865 -5.043 -9.824 1.00 0.00 H new ATOM 596 N ALA A 42 77.505 -5.884 -3.894 1.00 0.00 N ATOM 597 CA ALA A 42 78.872 -5.547 -3.506 1.00 0.00 C ATOM 598 C ALA A 42 79.896 -6.406 -4.242 1.00 0.00 C ATOM 599 O ALA A 42 79.807 -7.634 -4.251 1.00 0.00 O ATOM 600 CB ALA A 42 79.054 -5.685 -2.000 1.00 0.00 C ATOM 0 H ALA A 42 76.856 -5.977 -3.112 1.00 0.00 H new ATOM 0 HA ALA A 42 79.043 -4.508 -3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 42 80.079 -5.429 -1.732 1.00 0.00 H new ATOM 0 HB2 ALA A 42 78.367 -5.012 -1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 42 78.847 -6.712 -1.701 1.00 0.00 H new ATOM 606 N ASN A 43 80.874 -5.745 -4.853 1.00 0.00 N ATOM 607 CA ASN A 43 81.923 -6.434 -5.592 1.00 0.00 C ATOM 608 C ASN A 43 83.223 -5.636 -5.554 1.00 0.00 C ATOM 609 O ASN A 43 84.275 -6.196 -5.933 1.00 0.00 O ATOM 610 CB ASN A 43 81.486 -6.656 -7.043 1.00 0.00 C ATOM 611 CG ASN A 43 81.164 -8.107 -7.335 1.00 0.00 C ATOM 612 OD1 ASN A 43 82.029 -8.875 -7.752 1.00 0.00 O ATOM 613 ND2 ASN A 43 79.910 -8.490 -7.117 1.00 0.00 N ATOM 0 H ASN A 43 80.961 -4.729 -4.850 1.00 0.00 H new ATOM 0 HA ASN A 43 82.098 -7.401 -5.120 1.00 0.00 H new ATOM 0 HB2 ASN A 43 80.610 -6.043 -7.253 1.00 0.00 H new ATOM 0 HB3 ASN A 43 82.278 -6.321 -7.713 1.00 0.00 H new ATOM 0 HD21 ASN A 43 79.633 -9.455 -7.296 1.00 0.00 H new ATOM 0 HD22 ASN A 43 79.225 -7.819 -6.770 1.00 0.00 H new TER 620 ASN A 43 HETATM 621 ZN ZN A 78 61.806 2.540 3.966 1.00 0.00 ZN