USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 234 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 4 THR OG1 : rot -50:sc= 1.11 USER MOD Set 1.2: A 6 SER OG : rot 49:sc= 0.206 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 15:sc= 1.28 USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= -0.0714 (180deg=-0.392) USER MOD Single : A 16 GLN : amide:sc= -1.19 K(o=-1.2,f=-1.8!) USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00336 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.0181) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.236 K(o=0.24,f=-1.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 142:sc= -0.637 (180deg=-1.22) USER MOD Single : A 32 ASN : amide:sc= -0.828 X(o=-0.83,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -9.981 3.913 0.498 1.00 1.00 N ATOM 31 CA CYS A 3 -8.886 3.873 1.464 1.00 1.00 C ATOM 32 C CYS A 3 -9.394 3.959 2.881 1.00 1.00 C ATOM 33 O CYS A 3 -10.576 3.776 3.169 1.00 1.00 O ATOM 34 CB CYS A 3 -7.884 5.007 1.225 1.00 1.00 C ATOM 35 SG CYS A 3 -6.150 4.457 1.108 1.00 1.00 S ATOM 0 HA CYS A 3 -8.384 2.916 1.322 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -8.152 5.526 0.305 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.970 5.730 2.036 1.00 1.00 H new ATOM 40 N THR A 4 -8.456 4.243 3.749 1.00 1.00 N ATOM 41 CA THR A 4 -8.722 4.373 5.178 1.00 1.00 C ATOM 42 C THR A 4 -9.042 5.818 5.557 1.00 1.00 C ATOM 43 O THR A 4 -8.871 6.219 6.708 1.00 1.00 O ATOM 44 CB THR A 4 -7.520 3.877 5.984 1.00 1.00 C ATOM 45 OG1 THR A 4 -7.698 4.138 7.365 1.00 1.00 O ATOM 46 CG2 THR A 4 -6.213 4.512 5.562 1.00 1.00 C ATOM 0 H THR A 4 -7.480 4.393 3.494 1.00 1.00 H new ATOM 0 HA THR A 4 -9.593 3.761 5.413 1.00 1.00 H new ATOM 0 HB THR A 4 -7.465 2.806 5.789 1.00 1.00 H new ATOM 0 HG1 THR A 4 -7.959 5.074 7.490 1.00 1.00 H new ATOM 0 HG21 THR A 4 -5.402 4.116 6.173 1.00 1.00 H new ATOM 0 HG22 THR A 4 -6.020 4.286 4.513 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.274 5.592 5.695 1.00 1.00 H new ATOM 54 N GLY A 5 -9.514 6.596 4.585 1.00 1.00 N ATOM 55 CA GLY A 5 -9.856 7.984 4.841 1.00 1.00 C ATOM 56 C GLY A 5 -8.754 8.742 5.558 1.00 1.00 C ATOM 57 O GLY A 5 -9.020 9.718 6.261 1.00 1.00 O ATOM 0 H GLY A 5 -9.665 6.289 3.624 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -10.074 8.479 3.895 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -10.766 8.024 5.439 1.00 1.00 H new ATOM 61 N SER A 6 -7.515 8.296 5.381 1.00 1.00 N ATOM 62 CA SER A 6 -6.373 8.941 6.018 1.00 1.00 C ATOM 63 C SER A 6 -5.276 9.235 5.001 1.00 1.00 C ATOM 64 O SER A 6 -5.412 8.924 3.817 1.00 1.00 O ATOM 65 CB SER A 6 -5.821 8.059 7.139 1.00 1.00 C ATOM 66 OG SER A 6 -6.836 7.242 7.694 1.00 1.00 O ATOM 0 H SER A 6 -7.276 7.491 4.802 1.00 1.00 H new ATOM 0 HA SER A 6 -6.713 9.886 6.442 1.00 1.00 H new ATOM 0 HB2 SER A 6 -5.018 7.433 6.751 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.388 8.686 7.919 1.00 1.00 H new ATOM 0 HG SER A 6 -7.323 6.791 6.973 1.00 1.00 H new ATOM 72 N LYS A 7 -4.188 9.835 5.471 1.00 1.00 N ATOM 73 CA LYS A 7 -3.064 10.171 4.604 1.00 1.00 C ATOM 74 C LYS A 7 -1.750 9.676 5.200 1.00 1.00 C ATOM 75 O LYS A 7 -0.692 10.261 4.966 1.00 1.00 O ATOM 76 CB LYS A 7 -2.999 11.683 4.381 1.00 1.00 C ATOM 77 CG LYS A 7 -3.119 12.492 5.661 1.00 1.00 C ATOM 78 CD LYS A 7 -1.793 12.566 6.401 1.00 1.00 C ATOM 79 CE LYS A 7 -1.732 11.558 7.536 1.00 1.00 C ATOM 80 NZ LYS A 7 -2.053 12.180 8.851 1.00 1.00 N ATOM 0 H LYS A 7 -4.060 10.099 6.448 1.00 1.00 H new ATOM 0 HA LYS A 7 -3.216 9.676 3.645 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -2.056 11.930 3.892 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -3.798 11.976 3.700 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -3.462 13.499 5.425 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -3.873 12.042 6.307 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -0.975 12.381 5.704 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -1.652 13.571 6.798 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -2.432 10.746 7.338 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -0.736 11.117 7.577 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -2.000 11.459 9.598 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -1.370 12.938 9.052 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -3.013 12.578 8.821 1.00 1.00 H new ATOM 94 N ASP A 8 -1.824 8.595 5.970 1.00 1.00 N ATOM 95 CA ASP A 8 -0.640 8.022 6.599 1.00 1.00 C ATOM 96 C ASP A 8 -0.537 6.528 6.307 1.00 1.00 C ATOM 97 O ASP A 8 0.037 5.770 7.090 1.00 1.00 O ATOM 98 CB ASP A 8 -0.676 8.256 8.110 1.00 1.00 C ATOM 99 CG ASP A 8 0.656 7.959 8.773 1.00 1.00 C ATOM 100 OD1 ASP A 8 1.533 8.848 8.766 1.00 1.00 O ATOM 101 OD2 ASP A 8 0.821 6.838 9.298 1.00 1.00 O ATOM 0 H ASP A 8 -2.692 8.098 6.173 1.00 1.00 H new ATOM 0 HA ASP A 8 0.237 8.517 6.182 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.955 9.291 8.308 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -1.448 7.627 8.554 1.00 1.00 H new ATOM 106 N CYS A 9 -1.095 6.109 5.174 1.00 1.00 N ATOM 107 CA CYS A 9 -1.064 4.707 4.780 1.00 1.00 C ATOM 108 C CYS A 9 -0.134 4.494 3.599 1.00 1.00 C ATOM 109 O CYS A 9 0.897 3.832 3.713 1.00 1.00 O ATOM 110 CB CYS A 9 -2.459 4.227 4.427 1.00 1.00 C ATOM 111 SG CYS A 9 -2.769 2.478 4.831 1.00 1.00 S ATOM 0 H CYS A 9 -1.574 6.722 4.514 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.689 4.130 5.625 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.188 4.845 4.952 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.624 4.377 3.360 1.00 1.00 H new ATOM 116 N TYR A 10 -0.503 5.064 2.462 1.00 1.00 N ATOM 117 CA TYR A 10 0.300 4.945 1.252 1.00 1.00 C ATOM 118 C TYR A 10 1.749 5.347 1.518 1.00 1.00 C ATOM 119 O TYR A 10 2.658 4.933 0.800 1.00 1.00 O ATOM 120 CB TYR A 10 -0.285 5.820 0.139 1.00 1.00 C ATOM 121 CG TYR A 10 -1.452 5.192 -0.598 1.00 1.00 C ATOM 122 CD1 TYR A 10 -2.056 4.025 -0.140 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.951 5.773 -1.758 1.00 1.00 C ATOM 124 CE1 TYR A 10 -3.119 3.459 -0.816 1.00 1.00 C ATOM 125 CE2 TYR A 10 -3.013 5.211 -2.439 1.00 1.00 C ATOM 126 CZ TYR A 10 -3.594 4.055 -1.964 1.00 1.00 C ATOM 127 OH TYR A 10 -4.653 3.492 -2.640 1.00 1.00 O ATOM 0 H TYR A 10 -1.354 5.615 2.351 1.00 1.00 H new ATOM 0 HA TYR A 10 0.282 3.902 0.935 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.609 6.767 0.570 1.00 1.00 H new ATOM 0 HB3 TYR A 10 0.502 6.049 -0.579 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.687 3.554 0.759 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.500 6.680 -2.133 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -3.576 2.553 -0.446 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -3.387 5.675 -3.340 1.00 1.00 H new ATOM 0 HH TYR A 10 -5.095 2.833 -2.065 1.00 1.00 H new ATOM 137 N ALA A 11 1.957 6.162 2.550 1.00 1.00 N ATOM 138 CA ALA A 11 3.294 6.624 2.903 1.00 1.00 C ATOM 139 C ALA A 11 4.151 5.501 3.487 1.00 1.00 C ATOM 140 O ALA A 11 5.155 5.108 2.892 1.00 1.00 O ATOM 141 CB ALA A 11 3.211 7.792 3.875 1.00 1.00 C ATOM 0 H ALA A 11 1.216 6.515 3.155 1.00 1.00 H new ATOM 0 HA ALA A 11 3.778 6.959 1.986 1.00 1.00 H new ATOM 0 HB1 ALA A 11 4.217 8.126 4.129 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.662 8.612 3.412 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.694 7.475 4.781 1.00 1.00 H new ATOM 147 N PRO A 12 3.774 4.970 4.666 1.00 1.00 N ATOM 148 CA PRO A 12 4.524 3.897 5.323 1.00 1.00 C ATOM 149 C PRO A 12 4.802 2.728 4.385 1.00 1.00 C ATOM 150 O PRO A 12 5.779 1.999 4.558 1.00 1.00 O ATOM 151 CB PRO A 12 3.616 3.457 6.483 1.00 1.00 C ATOM 152 CG PRO A 12 2.305 4.137 6.257 1.00 1.00 C ATOM 153 CD PRO A 12 2.601 5.370 5.452 1.00 1.00 C ATOM 0 HA PRO A 12 5.505 4.239 5.653 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.497 2.374 6.497 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.044 3.743 7.444 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.614 3.482 5.725 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.833 4.396 7.205 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.762 5.648 4.814 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.814 6.228 6.090 1.00 1.00 H new ATOM 161 N CYS A 13 3.941 2.558 3.388 1.00 1.00 N ATOM 162 CA CYS A 13 4.102 1.480 2.421 1.00 1.00 C ATOM 163 C CYS A 13 4.929 1.933 1.229 1.00 1.00 C ATOM 164 O CYS A 13 5.865 1.248 0.821 1.00 1.00 O ATOM 165 CB CYS A 13 2.750 0.974 1.950 1.00 1.00 C ATOM 166 SG CYS A 13 2.108 -0.451 2.886 1.00 1.00 S ATOM 0 H CYS A 13 3.127 3.151 3.229 1.00 1.00 H new ATOM 0 HA CYS A 13 4.629 0.666 2.919 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.029 1.789 2.014 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.826 0.697 0.898 1.00 1.00 H new ATOM 171 N ARG A 14 4.586 3.089 0.668 1.00 1.00 N ATOM 172 CA ARG A 14 5.312 3.612 -0.476 1.00 1.00 C ATOM 173 C ARG A 14 6.807 3.596 -0.204 1.00 1.00 C ATOM 174 O ARG A 14 7.608 3.317 -1.092 1.00 1.00 O ATOM 175 CB ARG A 14 4.842 5.028 -0.816 1.00 1.00 C ATOM 176 CG ARG A 14 5.628 5.681 -1.944 1.00 1.00 C ATOM 177 CD ARG A 14 6.120 7.066 -1.554 1.00 1.00 C ATOM 178 NE ARG A 14 6.046 8.008 -2.668 1.00 1.00 N ATOM 179 CZ ARG A 14 6.076 9.331 -2.524 1.00 1.00 C ATOM 180 NH1 ARG A 14 6.178 9.872 -1.316 1.00 1.00 N ATOM 181 NH2 ARG A 14 6.003 10.115 -3.591 1.00 1.00 N ATOM 0 H ARG A 14 3.815 3.675 0.987 1.00 1.00 H new ATOM 0 HA ARG A 14 5.108 2.972 -1.335 1.00 1.00 H new ATOM 0 HB2 ARG A 14 3.788 4.995 -1.092 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.919 5.650 0.076 1.00 1.00 H new ATOM 0 HG2 ARG A 14 6.479 5.053 -2.207 1.00 1.00 H new ATOM 0 HG3 ARG A 14 5.000 5.754 -2.832 1.00 1.00 H new ATOM 0 HD2 ARG A 14 5.524 7.441 -0.722 1.00 1.00 H new ATOM 0 HD3 ARG A 14 7.150 6.999 -1.204 1.00 1.00 H new ATOM 0 HE ARG A 14 5.967 7.630 -3.612 1.00 1.00 H new ATOM 0 HH11 ARG A 14 6.234 9.273 -0.492 1.00 1.00 H new ATOM 0 HH12 ARG A 14 6.201 10.886 -1.212 1.00 1.00 H new ATOM 0 HH21 ARG A 14 5.924 9.704 -4.521 1.00 1.00 H new ATOM 0 HH22 ARG A 14 6.026 11.129 -3.481 1.00 1.00 H new ATOM 195 N LYS A 15 7.179 3.869 1.041 1.00 1.00 N ATOM 196 CA LYS A 15 8.580 3.850 1.423 1.00 1.00 C ATOM 197 C LYS A 15 9.164 2.480 1.108 1.00 1.00 C ATOM 198 O LYS A 15 10.228 2.367 0.500 1.00 1.00 O ATOM 199 CB LYS A 15 8.736 4.167 2.912 1.00 1.00 C ATOM 200 CG LYS A 15 9.358 5.527 3.182 1.00 1.00 C ATOM 201 CD LYS A 15 8.373 6.653 2.913 1.00 1.00 C ATOM 202 CE LYS A 15 9.071 7.882 2.352 1.00 1.00 C ATOM 203 NZ LYS A 15 9.616 7.636 0.988 1.00 1.00 N ATOM 0 H LYS A 15 6.534 4.104 1.795 1.00 1.00 H new ATOM 0 HA LYS A 15 9.117 4.612 0.859 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.757 4.123 3.389 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.351 3.397 3.377 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.694 5.576 4.218 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.240 5.656 2.555 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.613 6.313 2.210 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.858 6.916 3.837 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.368 8.715 2.318 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.881 8.176 3.019 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.694 8.539 0.477 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.556 7.198 1.064 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.978 6.999 0.469 1.00 1.00 H new ATOM 217 N GLN A 16 8.440 1.438 1.513 1.00 1.00 N ATOM 218 CA GLN A 16 8.865 0.070 1.261 1.00 1.00 C ATOM 219 C GLN A 16 8.739 -0.281 -0.222 1.00 1.00 C ATOM 220 O GLN A 16 9.726 -0.607 -0.880 1.00 1.00 O ATOM 221 CB GLN A 16 8.035 -0.905 2.099 1.00 1.00 C ATOM 222 CG GLN A 16 8.624 -1.180 3.473 1.00 1.00 C ATOM 223 CD GLN A 16 8.882 0.089 4.261 1.00 1.00 C ATOM 224 OE1 GLN A 16 8.043 0.988 4.305 1.00 1.00 O ATOM 225 NE2 GLN A 16 10.050 0.169 4.888 1.00 1.00 N ATOM 0 H GLN A 16 7.557 1.519 2.017 1.00 1.00 H new ATOM 0 HA GLN A 16 9.914 -0.014 1.546 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.029 -0.503 2.218 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.941 -1.847 1.558 1.00 1.00 H new ATOM 0 HG2 GLN A 16 7.943 -1.820 4.035 1.00 1.00 H new ATOM 0 HG3 GLN A 16 9.558 -1.730 3.360 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.717 -0.600 4.825 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.280 1.000 5.433 1.00 1.00 H new ATOM 234 N THR A 17 7.509 -0.224 -0.732 1.00 1.00 N ATOM 235 CA THR A 17 7.230 -0.545 -2.123 1.00 1.00 C ATOM 236 C THR A 17 7.766 0.522 -3.070 1.00 1.00 C ATOM 237 O THR A 17 8.656 0.268 -3.881 1.00 1.00 O ATOM 238 CB THR A 17 5.723 -0.713 -2.313 1.00 1.00 C ATOM 239 OG1 THR A 17 5.026 -0.382 -1.125 1.00 1.00 O ATOM 240 CG2 THR A 17 5.321 -2.118 -2.700 1.00 1.00 C ATOM 0 H THR A 17 6.686 0.045 -0.193 1.00 1.00 H new ATOM 0 HA THR A 17 7.739 -1.478 -2.365 1.00 1.00 H new ATOM 0 HB THR A 17 5.460 -0.038 -3.128 1.00 1.00 H new ATOM 0 HG1 THR A 17 4.063 -0.495 -1.268 1.00 1.00 H new ATOM 0 HG21 THR A 17 4.239 -2.167 -2.819 1.00 1.00 H new ATOM 0 HG22 THR A 17 5.802 -2.388 -3.640 1.00 1.00 H new ATOM 0 HG23 THR A 17 5.632 -2.813 -1.920 1.00 1.00 H new ATOM 248 N GLY A 18 7.199 1.712 -2.958 1.00 1.00 N ATOM 249 CA GLY A 18 7.592 2.818 -3.795 1.00 1.00 C ATOM 250 C GLY A 18 6.711 2.964 -5.008 1.00 1.00 C ATOM 251 O GLY A 18 6.900 2.294 -6.022 1.00 1.00 O ATOM 0 H GLY A 18 6.461 1.931 -2.289 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.560 3.739 -3.213 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.625 2.679 -4.114 1.00 1.00 H new ATOM 255 N CYS A 19 5.757 3.867 -4.880 1.00 1.00 N ATOM 256 CA CYS A 19 4.792 4.189 -5.921 1.00 1.00 C ATOM 257 C CYS A 19 3.505 4.743 -5.313 1.00 1.00 C ATOM 258 O CYS A 19 3.197 4.479 -4.151 1.00 1.00 O ATOM 259 CB CYS A 19 4.484 3.008 -6.815 1.00 1.00 C ATOM 260 SG CYS A 19 4.150 1.439 -5.948 1.00 1.00 S ATOM 0 H CYS A 19 5.626 4.412 -4.028 1.00 1.00 H new ATOM 0 HA CYS A 19 5.251 4.955 -6.547 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.619 3.255 -7.430 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.324 2.858 -7.493 1.00 1.00 H new ATOM 265 N PRO A 20 2.741 5.537 -6.086 1.00 1.00 N ATOM 266 CA PRO A 20 1.493 6.144 -5.608 1.00 1.00 C ATOM 267 C PRO A 20 0.314 5.170 -5.572 1.00 1.00 C ATOM 268 O PRO A 20 -0.741 5.489 -5.023 1.00 1.00 O ATOM 269 CB PRO A 20 1.237 7.246 -6.634 1.00 1.00 C ATOM 270 CG PRO A 20 1.847 6.735 -7.893 1.00 1.00 C ATOM 271 CD PRO A 20 3.045 5.921 -7.479 1.00 1.00 C ATOM 0 HA PRO A 20 1.586 6.491 -4.579 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.170 7.433 -6.758 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.692 8.188 -6.327 1.00 1.00 H new ATOM 0 HG2 PRO A 20 1.136 6.125 -8.451 1.00 1.00 H new ATOM 0 HG3 PRO A 20 2.142 7.558 -8.545 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.175 5.046 -8.116 1.00 1.00 H new ATOM 0 HD3 PRO A 20 3.965 6.501 -7.543 1.00 1.00 H new ATOM 279 N TYR A 21 0.486 3.992 -6.163 1.00 1.00 N ATOM 280 CA TYR A 21 -0.562 2.999 -6.202 1.00 1.00 C ATOM 281 C TYR A 21 -0.820 2.404 -4.818 1.00 1.00 C ATOM 282 O TYR A 21 0.007 2.526 -3.914 1.00 1.00 O ATOM 283 CB TYR A 21 -0.178 1.892 -7.182 1.00 1.00 C ATOM 284 CG TYR A 21 0.862 2.285 -8.212 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.710 3.435 -8.976 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.993 1.505 -8.418 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.656 3.796 -9.918 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.943 1.859 -9.357 1.00 1.00 C ATOM 289 CZ TYR A 21 2.770 3.005 -10.104 1.00 1.00 C ATOM 290 OH TYR A 21 3.713 3.361 -11.041 1.00 1.00 O ATOM 0 H TYR A 21 1.351 3.708 -6.623 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.481 3.484 -6.533 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.196 1.039 -6.616 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.076 1.560 -7.702 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.161 4.057 -8.832 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.132 0.607 -7.834 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.523 4.693 -10.505 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.816 1.241 -9.505 1.00 1.00 H new ATOM 0 HH TYR A 21 4.435 2.699 -11.046 1.00 1.00 H new ATOM 300 N GLY A 22 -1.972 1.753 -4.668 1.00 1.00 N ATOM 301 CA GLY A 22 -2.325 1.138 -3.399 1.00 1.00 C ATOM 302 C GLY A 22 -3.523 0.217 -3.516 1.00 1.00 C ATOM 303 O GLY A 22 -4.397 0.438 -4.355 1.00 1.00 O ATOM 0 H GLY A 22 -2.668 1.641 -5.405 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.472 0.574 -3.022 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.540 1.917 -2.668 1.00 1.00 H new ATOM 307 N LYS A 23 -3.583 -0.814 -2.669 1.00 1.00 N ATOM 308 CA LYS A 23 -4.704 -1.741 -2.696 1.00 1.00 C ATOM 309 C LYS A 23 -5.686 -1.411 -1.577 1.00 1.00 C ATOM 310 O LYS A 23 -6.664 -2.126 -1.359 1.00 1.00 O ATOM 311 CB LYS A 23 -4.212 -3.185 -2.566 1.00 1.00 C ATOM 312 CG LYS A 23 -4.912 -4.153 -3.505 1.00 1.00 C ATOM 313 CD LYS A 23 -4.150 -5.462 -3.626 1.00 1.00 C ATOM 314 CE LYS A 23 -4.516 -6.425 -2.509 1.00 1.00 C ATOM 315 NZ LYS A 23 -3.548 -6.361 -1.380 1.00 1.00 N ATOM 0 H LYS A 23 -2.874 -1.022 -1.966 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.216 -1.639 -3.653 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.140 -3.214 -2.761 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.358 -3.519 -1.539 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.920 -4.350 -3.140 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.013 -3.697 -4.490 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.366 -5.922 -4.590 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.078 -5.264 -3.601 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.516 -6.193 -2.143 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.548 -7.441 -2.902 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.988 -6.753 -0.523 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.700 -6.914 -1.618 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.279 -5.371 -1.209 1.00 1.00 H new ATOM 329 N CYS A 24 -5.407 -0.320 -0.867 1.00 1.00 N ATOM 330 CA CYS A 24 -6.241 0.125 0.236 1.00 1.00 C ATOM 331 C CYS A 24 -7.708 0.230 -0.180 1.00 1.00 C ATOM 332 O CYS A 24 -8.051 0.929 -1.133 1.00 1.00 O ATOM 333 CB CYS A 24 -5.720 1.466 0.765 1.00 1.00 C ATOM 334 SG CYS A 24 -6.208 2.923 -0.221 1.00 1.00 S ATOM 0 H CYS A 24 -4.598 0.276 -1.043 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.188 -0.616 1.034 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -6.077 1.600 1.786 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.632 1.424 0.810 1.00 1.00 H new ATOM 339 N MET A 25 -8.568 -0.476 0.546 1.00 1.00 N ATOM 340 CA MET A 25 -9.998 -0.471 0.265 1.00 1.00 C ATOM 341 C MET A 25 -10.768 0.137 1.427 1.00 1.00 C ATOM 342 O MET A 25 -10.389 -0.019 2.588 1.00 1.00 O ATOM 343 CB MET A 25 -10.493 -1.893 -0.004 1.00 1.00 C ATOM 344 CG MET A 25 -11.840 -1.945 -0.707 1.00 1.00 C ATOM 345 SD MET A 25 -12.432 -3.631 -0.948 1.00 1.00 S ATOM 346 CE MET A 25 -12.024 -3.891 -2.672 1.00 1.00 C ATOM 0 H MET A 25 -8.298 -1.061 1.337 1.00 1.00 H new ATOM 0 HA MET A 25 -10.170 0.136 -0.624 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.755 -2.417 -0.611 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.565 -2.429 0.942 1.00 1.00 H new ATOM 0 HG2 MET A 25 -12.572 -1.387 -0.123 1.00 1.00 H new ATOM 0 HG3 MET A 25 -11.760 -1.450 -1.675 1.00 1.00 H new ATOM 0 HE1 MET A 25 -12.330 -4.894 -2.971 1.00 1.00 H new ATOM 0 HE2 MET A 25 -12.545 -3.155 -3.284 1.00 1.00 H new ATOM 0 HE3 MET A 25 -10.948 -3.783 -2.812 1.00 1.00 H new ATOM 356 N ASN A 26 -11.848 0.839 1.106 1.00 1.00 N ATOM 357 CA ASN A 26 -12.678 1.486 2.123 1.00 1.00 C ATOM 358 C ASN A 26 -12.930 0.563 3.308 1.00 1.00 C ATOM 359 O ASN A 26 -13.447 -0.543 3.155 1.00 1.00 O ATOM 360 CB ASN A 26 -14.016 1.948 1.537 1.00 1.00 C ATOM 361 CG ASN A 26 -14.493 1.082 0.386 1.00 1.00 C ATOM 362 OD1 ASN A 26 -13.996 1.190 -0.736 1.00 1.00 O ATOM 363 ND2 ASN A 26 -15.464 0.218 0.659 1.00 1.00 N ATOM 0 H ASN A 26 -12.173 0.977 0.149 1.00 1.00 H new ATOM 0 HA ASN A 26 -12.127 2.359 2.473 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.771 1.944 2.323 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.919 2.978 1.193 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -15.827 -0.390 -0.075 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -15.847 0.162 1.603 1.00 1.00 H new ATOM 370 N ARG A 27 -12.550 1.033 4.490 1.00 1.00 N ATOM 371 CA ARG A 27 -12.720 0.266 5.720 1.00 1.00 C ATOM 372 C ARG A 27 -11.687 -0.850 5.802 1.00 1.00 C ATOM 373 O ARG A 27 -11.931 -1.894 6.410 1.00 1.00 O ATOM 374 CB ARG A 27 -14.134 -0.314 5.810 1.00 1.00 C ATOM 375 CG ARG A 27 -14.775 -0.138 7.178 1.00 1.00 C ATOM 376 CD ARG A 27 -15.104 -1.477 7.818 1.00 1.00 C ATOM 377 NE ARG A 27 -16.157 -1.358 8.823 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.392 -2.272 9.764 1.00 1.00 C ATOM 379 NH1 ARG A 27 -15.651 -3.371 9.829 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.369 -2.085 10.639 1.00 1.00 N ATOM 0 H ARG A 27 -12.119 1.948 4.624 1.00 1.00 H new ATOM 0 HA ARG A 27 -12.571 0.942 6.562 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.763 0.164 5.059 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -14.099 -1.376 5.568 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -14.101 0.420 7.827 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -15.686 0.453 7.080 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -15.417 -2.181 7.047 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.207 -1.889 8.280 1.00 1.00 H new ATOM 0 HE ARG A 27 -16.747 -0.526 8.804 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -14.898 -3.519 9.157 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -15.834 -4.068 10.551 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.941 -1.242 10.592 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -17.549 -2.784 11.359 1.00 1.00 H new ATOM 394 N LYS A 28 -10.533 -0.620 5.187 1.00 1.00 N ATOM 395 CA LYS A 28 -9.449 -1.604 5.186 1.00 1.00 C ATOM 396 C LYS A 28 -8.343 -1.205 4.213 1.00 1.00 C ATOM 397 O LYS A 28 -8.424 -1.485 3.017 1.00 1.00 O ATOM 398 CB LYS A 28 -9.984 -2.993 4.823 1.00 1.00 C ATOM 399 CG LYS A 28 -10.127 -3.921 6.018 1.00 1.00 C ATOM 400 CD LYS A 28 -8.917 -4.829 6.166 1.00 1.00 C ATOM 401 CE LYS A 28 -9.275 -6.124 6.877 1.00 1.00 C ATOM 402 NZ LYS A 28 -8.400 -7.251 6.453 1.00 1.00 N ATOM 0 H LYS A 28 -10.320 0.240 4.681 1.00 1.00 H new ATOM 0 HA LYS A 28 -9.029 -1.635 6.191 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.955 -2.884 4.340 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.315 -3.452 4.095 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -10.253 -3.331 6.925 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -11.026 -4.527 5.904 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -8.508 -5.055 5.181 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -8.138 -4.310 6.724 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -9.188 -5.983 7.954 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -10.316 -6.375 6.671 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -8.677 -8.115 6.961 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -8.502 -7.403 5.429 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -7.409 -7.023 6.672 1.00 1.00 H new ATOM 416 N CYS A 29 -7.311 -0.552 4.735 1.00 1.00 N ATOM 417 CA CYS A 29 -6.186 -0.118 3.920 1.00 1.00 C ATOM 418 C CYS A 29 -5.304 -1.294 3.531 1.00 1.00 C ATOM 419 O CYS A 29 -5.376 -2.363 4.134 1.00 1.00 O ATOM 420 CB CYS A 29 -5.355 0.909 4.670 1.00 1.00 C ATOM 421 SG CYS A 29 -4.311 1.964 3.615 1.00 1.00 S ATOM 0 H CYS A 29 -7.232 -0.311 5.723 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.589 0.332 3.013 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -6.025 1.546 5.247 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.717 0.388 5.384 1.00 1.00 H new ATOM 426 N LYS A 30 -4.459 -1.083 2.527 1.00 1.00 N ATOM 427 CA LYS A 30 -3.547 -2.121 2.063 1.00 1.00 C ATOM 428 C LYS A 30 -2.847 -1.708 0.773 1.00 1.00 C ATOM 429 O LYS A 30 -3.340 -1.966 -0.321 1.00 1.00 O ATOM 430 CB LYS A 30 -4.279 -3.454 1.861 1.00 1.00 C ATOM 431 CG LYS A 30 -5.614 -3.325 1.148 1.00 1.00 C ATOM 432 CD LYS A 30 -6.489 -4.544 1.382 1.00 1.00 C ATOM 433 CE LYS A 30 -7.681 -4.565 0.438 1.00 1.00 C ATOM 434 NZ LYS A 30 -7.438 -5.440 -0.743 1.00 1.00 N ATOM 0 H LYS A 30 -4.387 -0.201 2.019 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.791 -2.255 2.837 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.638 -4.126 1.291 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.442 -3.918 2.834 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.131 -2.432 1.499 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.446 -3.196 0.079 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.898 -5.449 1.243 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.841 -4.548 2.414 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -8.563 -4.915 0.974 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.895 -3.551 0.101 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.314 -5.943 -0.988 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.136 -4.858 -1.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -6.694 -6.131 -0.516 1.00 1.00 H new ATOM 448 N CYS A 31 -1.687 -1.071 0.927 1.00 1.00 N ATOM 449 CA CYS A 31 -0.865 -0.615 -0.203 1.00 1.00 C ATOM 450 C CYS A 31 -0.877 -1.597 -1.359 1.00 1.00 C ATOM 451 O CYS A 31 -1.388 -2.707 -1.265 1.00 1.00 O ATOM 452 CB CYS A 31 0.577 -0.377 0.258 1.00 1.00 C ATOM 453 SG CYS A 31 1.194 -1.589 1.473 1.00 1.00 S ATOM 0 H CYS A 31 -1.286 -0.854 1.839 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.300 0.318 -0.561 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.231 -0.391 -0.614 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.646 0.621 0.692 1.00 1.00 H new ATOM 458 N ASN A 32 -0.340 -1.139 -2.466 1.00 1.00 N ATOM 459 CA ASN A 32 -0.283 -1.923 -3.686 1.00 1.00 C ATOM 460 C ASN A 32 0.898 -2.881 -3.684 1.00 1.00 C ATOM 461 O ASN A 32 1.710 -2.893 -2.759 1.00 1.00 O ATOM 462 CB ASN A 32 -0.164 -0.986 -4.869 1.00 1.00 C ATOM 463 CG ASN A 32 -0.735 -1.564 -6.148 1.00 1.00 C ATOM 464 OD1 ASN A 32 -1.892 -1.980 -6.193 1.00 1.00 O ATOM 465 ND2 ASN A 32 0.078 -1.593 -7.198 1.00 1.00 N ATOM 0 H ASN A 32 0.072 -0.210 -2.550 1.00 1.00 H new ATOM 0 HA ASN A 32 -1.196 -2.515 -3.754 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.678 -0.053 -4.638 1.00 1.00 H new ATOM 0 HB3 ASN A 32 0.886 -0.741 -5.026 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -0.250 -1.971 -8.087 1.00 1.00 H new ATOM 0 HD22 ASN A 32 1.030 -1.237 -7.116 1.00 1.00 H new ATOM 472 N ARG A 33 0.992 -3.664 -4.749 1.00 1.00 N ATOM 473 CA ARG A 33 2.081 -4.618 -4.911 1.00 1.00 C ATOM 474 C ARG A 33 3.054 -4.107 -5.959 1.00 1.00 C ATOM 475 O ARG A 33 2.972 -4.457 -7.136 1.00 1.00 O ATOM 476 CB ARG A 33 1.543 -5.994 -5.309 1.00 1.00 C ATOM 477 CG ARG A 33 2.628 -7.043 -5.488 1.00 1.00 C ATOM 478 CD ARG A 33 3.467 -7.198 -4.231 1.00 1.00 C ATOM 479 NE ARG A 33 4.703 -6.421 -4.299 1.00 1.00 N ATOM 480 CZ ARG A 33 5.776 -6.793 -4.994 1.00 1.00 C ATOM 481 NH1 ARG A 33 5.768 -7.928 -5.682 1.00 1.00 N ATOM 482 NH2 ARG A 33 6.858 -6.027 -5.001 1.00 1.00 N ATOM 0 H ARG A 33 0.323 -3.657 -5.519 1.00 1.00 H new ATOM 0 HA ARG A 33 2.601 -4.722 -3.959 1.00 1.00 H new ATOM 0 HB2 ARG A 33 0.842 -6.335 -4.547 1.00 1.00 H new ATOM 0 HB3 ARG A 33 0.983 -5.901 -6.239 1.00 1.00 H new ATOM 0 HG2 ARG A 33 2.172 -8.000 -5.742 1.00 1.00 H new ATOM 0 HG3 ARG A 33 3.271 -6.764 -6.323 1.00 1.00 H new ATOM 0 HD2 ARG A 33 2.886 -6.880 -3.366 1.00 1.00 H new ATOM 0 HD3 ARG A 33 3.708 -8.251 -4.083 1.00 1.00 H new ATOM 0 HE ARG A 33 4.746 -5.542 -3.784 1.00 1.00 H new ATOM 0 HH11 ARG A 33 4.937 -8.520 -5.680 1.00 1.00 H new ATOM 0 HH12 ARG A 33 6.593 -8.208 -6.213 1.00 1.00 H new ATOM 0 HH21 ARG A 33 6.868 -5.154 -4.474 1.00 1.00 H new ATOM 0 HH22 ARG A 33 7.681 -6.311 -5.533 1.00 1.00 H new ATOM 496 N CYS A 34 3.962 -3.255 -5.512 1.00 1.00 N ATOM 497 CA CYS A 34 4.954 -2.653 -6.380 1.00 1.00 C ATOM 498 C CYS A 34 6.160 -3.568 -6.571 1.00 1.00 C ATOM 499 O CYS A 34 7.070 -3.532 -5.716 1.00 1.00 O ATOM 500 CB CYS A 34 5.381 -1.324 -5.790 1.00 1.00 C ATOM 501 SG CYS A 34 5.290 0.081 -6.944 1.00 1.00 S ATOM 502 OXT CYS A 34 6.183 -4.313 -7.573 1.00 1.00 O ATOM 0 H CYS A 34 4.030 -2.963 -4.537 1.00 1.00 H new ATOM 0 HA CYS A 34 4.512 -2.496 -7.364 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.755 -1.108 -4.924 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.405 -1.414 -5.428 1.00 1.00 H new