USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 158:sc= 0.00502 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot -130:sc= -0.564 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.2 K(o=-1.2,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -170:sc= -0.72 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= 1.3 (180deg=1.18) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.432 -5.545 5.938 1.00 0.00 N ATOM 2 CA CYS A 1 -2.603 -4.806 5.002 1.00 0.00 C ATOM 3 C CYS A 1 -3.270 -3.507 4.561 1.00 0.00 C ATOM 4 O CYS A 1 -4.076 -3.487 3.630 1.00 0.00 O ATOM 5 CB CYS A 1 -2.242 -5.671 3.793 1.00 0.00 C ATOM 6 SG CYS A 1 -1.092 -7.049 4.161 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.154 -6.547 5.931 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.306 -5.157 6.895 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.430 -5.460 5.659 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.682 -4.540 5.521 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.158 -6.082 3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.795 -5.036 3.028 1.00 0.00 H new ATOM 13 N SER A 2 -2.961 -2.435 5.253 1.00 0.00 N ATOM 14 CA SER A 2 -3.476 -1.134 4.929 1.00 0.00 C ATOM 15 C SER A 2 -2.326 -0.267 4.440 1.00 0.00 C ATOM 16 O SER A 2 -1.164 -0.525 4.775 1.00 0.00 O ATOM 17 CB SER A 2 -4.101 -0.500 6.173 1.00 0.00 C ATOM 18 OG SER A 2 -5.087 -1.352 6.744 1.00 0.00 O ATOM 0 H SER A 2 -2.340 -2.446 6.062 1.00 0.00 H new ATOM 0 HA SER A 2 -4.238 -1.219 4.155 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.324 -0.294 6.909 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.552 0.457 5.909 1.00 0.00 H new ATOM 0 HG SER A 2 -5.469 -0.924 7.538 1.00 0.00 H new ATOM 24 N TYR A 3 -2.631 0.700 3.648 1.00 0.00 N ATOM 25 CA TYR A 3 -1.653 1.630 3.167 1.00 0.00 C ATOM 26 C TYR A 3 -2.232 3.016 3.381 1.00 0.00 C ATOM 27 O TYR A 3 -3.423 3.145 3.550 1.00 0.00 O ATOM 28 CB TYR A 3 -1.361 1.350 1.671 1.00 0.00 C ATOM 29 CG TYR A 3 -0.349 2.283 1.043 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.010 2.131 1.281 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.760 3.325 0.231 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.930 2.997 0.728 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.143 4.188 -0.328 1.00 0.00 C ATOM 34 CZ TYR A 3 1.491 4.024 -0.076 1.00 0.00 C ATOM 35 OH TYR A 3 2.397 4.894 -0.618 1.00 0.00 O ATOM 0 H TYR A 3 -3.576 0.875 3.308 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.704 1.539 3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.003 0.325 1.569 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.295 1.419 1.113 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.352 1.322 1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.813 3.460 0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.984 2.870 0.924 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.197 4.993 -0.963 1.00 0.00 H new ATOM 0 HH TYR A 3 2.109 5.815 -0.446 1.00 0.00 H new ATOM 45 N THR A 4 -1.427 4.022 3.434 1.00 0.00 N ATOM 46 CA THR A 4 -1.935 5.353 3.591 1.00 0.00 C ATOM 47 C THR A 4 -1.356 6.259 2.522 1.00 0.00 C ATOM 48 O THR A 4 -0.144 6.288 2.313 1.00 0.00 O ATOM 49 CB THR A 4 -1.632 5.905 5.001 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.188 5.012 5.974 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.246 7.286 5.196 1.00 0.00 C ATOM 0 H THR A 4 -0.411 3.954 3.371 1.00 0.00 H new ATOM 0 HA THR A 4 -3.019 5.322 3.477 1.00 0.00 H new ATOM 0 HB THR A 4 -0.551 5.986 5.117 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.001 5.351 6.874 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.016 7.648 6.198 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.835 7.974 4.458 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.327 7.224 5.072 1.00 0.00 H new ATOM 59 N CYS A 5 -2.212 6.939 1.829 1.00 0.00 N ATOM 60 CA CYS A 5 -1.813 7.882 0.834 1.00 0.00 C ATOM 61 C CYS A 5 -2.453 9.206 1.182 1.00 0.00 C ATOM 62 O CYS A 5 -3.666 9.378 1.007 1.00 0.00 O ATOM 63 CB CYS A 5 -2.242 7.418 -0.558 1.00 0.00 C ATOM 64 SG CYS A 5 -1.683 8.498 -1.920 1.00 0.00 S ATOM 0 H CYS A 5 -3.222 6.854 1.940 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.727 7.979 0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.857 6.412 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.330 7.352 -0.586 1.00 0.00 H new ATOM 83 N PRO A 7 -4.431 11.749 3.144 1.00 0.00 N ATOM 84 CA PRO A 7 -5.506 11.580 4.114 1.00 0.00 C ATOM 85 C PRO A 7 -6.312 10.292 3.875 1.00 0.00 C ATOM 86 O PRO A 7 -7.292 10.015 4.576 1.00 0.00 O ATOM 87 CB PRO A 7 -6.386 12.803 3.848 1.00 0.00 C ATOM 88 CG PRO A 7 -6.233 13.066 2.385 1.00 0.00 C ATOM 89 CD PRO A 7 -4.841 12.613 2.011 1.00 0.00 C ATOM 0 HA PRO A 7 -5.134 11.500 5.136 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.426 12.607 4.109 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.064 13.659 4.441 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.985 12.523 1.812 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.369 14.125 2.165 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.839 12.064 1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.165 13.459 1.889 1.00 0.00 H new ATOM 97 N GLN A 8 -5.912 9.514 2.891 1.00 0.00 N ATOM 98 CA GLN A 8 -6.646 8.329 2.537 1.00 0.00 C ATOM 99 C GLN A 8 -5.965 7.079 3.027 1.00 0.00 C ATOM 100 O GLN A 8 -4.827 6.782 2.632 1.00 0.00 O ATOM 101 CB GLN A 8 -6.804 8.209 1.029 1.00 0.00 C ATOM 102 CG GLN A 8 -7.551 9.337 0.356 1.00 0.00 C ATOM 103 CD GLN A 8 -7.671 9.124 -1.145 1.00 0.00 C ATOM 104 OE1 GLN A 8 -7.705 10.081 -1.922 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.744 7.878 -1.569 1.00 0.00 N ATOM 0 H GLN A 8 -5.081 9.686 2.325 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.621 8.426 3.014 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.812 8.138 0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.320 7.274 0.810 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.547 9.423 0.791 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.037 10.279 0.549 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.713 7.109 -0.900 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.831 7.683 -2.566 1.00 0.00 H new ATOM 114 N THR A 9 -6.625 6.363 3.881 1.00 0.00 N ATOM 115 CA THR A 9 -6.177 5.059 4.233 1.00 0.00 C ATOM 116 C THR A 9 -6.641 4.152 3.115 1.00 0.00 C ATOM 117 O THR A 9 -7.839 3.905 2.934 1.00 0.00 O ATOM 118 CB THR A 9 -6.734 4.603 5.595 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.485 5.634 6.572 1.00 0.00 O ATOM 120 CG2 THR A 9 -6.056 3.312 6.051 1.00 0.00 C ATOM 0 H THR A 9 -7.480 6.664 4.348 1.00 0.00 H new ATOM 0 HA THR A 9 -5.093 5.036 4.346 1.00 0.00 H new ATOM 0 HB THR A 9 -7.804 4.421 5.494 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.838 5.353 7.442 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.464 3.008 7.015 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.236 2.527 5.316 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.983 3.479 6.148 1.00 0.00 H new ATOM 128 N TYR A 10 -5.700 3.728 2.359 1.00 0.00 N ATOM 129 CA TYR A 10 -5.912 3.002 1.175 1.00 0.00 C ATOM 130 C TYR A 10 -5.924 1.521 1.471 1.00 0.00 C ATOM 131 O TYR A 10 -5.045 1.002 2.173 1.00 0.00 O ATOM 132 CB TYR A 10 -4.793 3.361 0.178 1.00 0.00 C ATOM 133 CG TYR A 10 -4.919 2.705 -1.166 1.00 0.00 C ATOM 134 CD1 TYR A 10 -4.110 1.643 -1.518 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.848 3.154 -2.074 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.225 1.038 -2.758 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.980 2.563 -3.316 1.00 0.00 C ATOM 138 CZ TYR A 10 -5.163 1.502 -3.655 1.00 0.00 C ATOM 139 OH TYR A 10 -5.281 0.908 -4.892 1.00 0.00 O ATOM 0 H TYR A 10 -4.714 3.888 2.563 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.878 3.259 0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.780 4.442 0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.833 3.084 0.614 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.376 1.278 -0.815 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.487 3.984 -1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.585 0.209 -3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.717 2.928 -4.017 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.989 1.353 -5.403 1.00 0.00 H new ATOM 149 N THR A 11 -6.903 0.856 0.952 1.00 0.00 N ATOM 150 CA THR A 11 -6.999 -0.557 1.074 1.00 0.00 C ATOM 151 C THR A 11 -6.253 -1.136 -0.090 1.00 0.00 C ATOM 152 O THR A 11 -6.584 -0.856 -1.242 1.00 0.00 O ATOM 153 CB THR A 11 -8.471 -0.993 1.011 1.00 0.00 C ATOM 154 OG1 THR A 11 -9.230 -0.231 1.956 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.614 -2.473 1.316 1.00 0.00 C ATOM 0 H THR A 11 -7.665 1.285 0.427 1.00 0.00 H new ATOM 0 HA THR A 11 -6.586 -0.898 2.024 1.00 0.00 H new ATOM 0 HB THR A 11 -8.844 -0.815 0.002 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.170 -0.505 1.918 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.666 -2.755 1.265 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.047 -3.051 0.586 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.232 -2.677 2.316 1.00 0.00 H new ATOM 163 N PHE A 12 -5.229 -1.872 0.185 1.00 0.00 N ATOM 164 CA PHE A 12 -4.453 -2.396 -0.868 1.00 0.00 C ATOM 165 C PHE A 12 -5.076 -3.715 -1.299 1.00 0.00 C ATOM 166 O PHE A 12 -5.426 -4.533 -0.439 1.00 0.00 O ATOM 167 CB PHE A 12 -3.002 -2.570 -0.439 1.00 0.00 C ATOM 168 CG PHE A 12 -2.045 -2.512 -1.592 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.561 -1.293 -2.013 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.646 -3.653 -2.258 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.693 -1.205 -3.081 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.777 -3.579 -3.328 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.299 -2.353 -3.742 1.00 0.00 C ATOM 0 H PHE A 12 -4.918 -2.118 1.125 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.444 -1.706 -1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.745 -1.793 0.280 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.891 -3.526 0.072 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.866 -0.393 -1.499 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.018 -4.615 -1.938 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.322 -0.242 -3.400 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.472 -4.480 -3.840 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.380 -2.291 -4.579 1.00 0.00 H new ATOM 183 N PRO A 13 -5.273 -3.907 -2.618 1.00 0.00 N ATOM 184 CA PRO A 13 -5.895 -5.111 -3.185 1.00 0.00 C ATOM 185 C PRO A 13 -5.277 -6.400 -2.672 1.00 0.00 C ATOM 186 O PRO A 13 -5.978 -7.294 -2.192 1.00 0.00 O ATOM 187 CB PRO A 13 -5.650 -4.969 -4.700 1.00 0.00 C ATOM 188 CG PRO A 13 -4.696 -3.830 -4.843 1.00 0.00 C ATOM 189 CD PRO A 13 -4.941 -2.944 -3.676 1.00 0.00 C ATOM 0 HA PRO A 13 -6.947 -5.178 -2.909 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.233 -5.885 -5.118 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.581 -4.771 -5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.665 -4.183 -4.855 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.862 -3.297 -5.779 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.062 -2.350 -3.424 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.756 -2.245 -3.860 1.00 0.00 H new ATOM 197 N THR A 14 -3.989 -6.495 -2.762 1.00 0.00 N ATOM 198 CA THR A 14 -3.293 -7.653 -2.342 1.00 0.00 C ATOM 199 C THR A 14 -2.500 -7.388 -1.081 1.00 0.00 C ATOM 200 O THR A 14 -1.685 -6.471 -1.029 1.00 0.00 O ATOM 201 CB THR A 14 -2.386 -8.135 -3.466 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.767 -6.996 -4.092 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.180 -8.903 -4.488 1.00 0.00 C ATOM 0 H THR A 14 -3.390 -5.758 -3.135 1.00 0.00 H new ATOM 0 HA THR A 14 -4.017 -8.434 -2.109 1.00 0.00 H new ATOM 0 HB THR A 14 -1.622 -8.793 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.309 -7.281 -4.910 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.517 -9.241 -5.285 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.646 -9.766 -4.013 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.953 -8.259 -4.907 1.00 0.00 H new ATOM 211 N CYS A 15 -2.733 -8.189 -0.073 1.00 0.00 N ATOM 212 CA CYS A 15 -2.031 -8.059 1.189 1.00 0.00 C ATOM 213 C CYS A 15 -0.573 -8.482 0.965 1.00 0.00 C ATOM 214 O CYS A 15 0.354 -7.946 1.572 1.00 0.00 O ATOM 215 CB CYS A 15 -2.738 -8.930 2.253 1.00 0.00 C ATOM 216 SG CYS A 15 -2.184 -8.767 4.008 1.00 0.00 S ATOM 0 H CYS A 15 -3.412 -8.950 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.041 -7.031 1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.804 -8.704 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.623 -9.974 1.961 1.00 0.00 H new ATOM 221 N GLU A 16 -0.394 -9.407 0.025 1.00 0.00 N ATOM 222 CA GLU A 16 0.910 -9.899 -0.393 1.00 0.00 C ATOM 223 C GLU A 16 1.768 -8.728 -0.857 1.00 0.00 C ATOM 224 O GLU A 16 2.819 -8.420 -0.269 1.00 0.00 O ATOM 225 CB GLU A 16 0.791 -10.890 -1.587 1.00 0.00 C ATOM 226 CG GLU A 16 -0.244 -12.008 -1.454 1.00 0.00 C ATOM 227 CD GLU A 16 -1.659 -11.554 -1.736 1.00 0.00 C ATOM 228 OE1 GLU A 16 -2.319 -11.034 -0.821 1.00 0.00 O ATOM 229 OE2 GLU A 16 -2.133 -11.708 -2.867 1.00 0.00 O ATOM 0 H GLU A 16 -1.169 -9.842 -0.476 1.00 0.00 H new ATOM 0 HA GLU A 16 1.356 -10.410 0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.557 -10.316 -2.483 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.767 -11.348 -1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.014 -12.815 -2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.196 -12.419 -0.446 1.00 0.00 H new ATOM 236 N GLU A 17 1.277 -8.042 -1.868 1.00 0.00 N ATOM 237 CA GLU A 17 1.995 -6.967 -2.489 1.00 0.00 C ATOM 238 C GLU A 17 2.005 -5.716 -1.614 1.00 0.00 C ATOM 239 O GLU A 17 2.904 -4.930 -1.710 1.00 0.00 O ATOM 240 CB GLU A 17 1.429 -6.668 -3.878 1.00 0.00 C ATOM 241 CG GLU A 17 1.475 -7.854 -4.848 1.00 0.00 C ATOM 242 CD GLU A 17 2.883 -8.329 -5.151 1.00 0.00 C ATOM 243 OE1 GLU A 17 3.374 -9.245 -4.463 1.00 0.00 O ATOM 244 OE2 GLU A 17 3.516 -7.794 -6.097 1.00 0.00 O ATOM 0 H GLU A 17 0.361 -8.222 -2.279 1.00 0.00 H new ATOM 0 HA GLU A 17 3.031 -7.285 -2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.395 -6.340 -3.773 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.985 -5.837 -4.312 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.903 -8.681 -4.427 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.986 -7.571 -5.780 1.00 0.00 H new ATOM 251 N ALA A 18 1.021 -5.563 -0.735 1.00 0.00 N ATOM 252 CA ALA A 18 0.946 -4.395 0.174 1.00 0.00 C ATOM 253 C ALA A 18 2.188 -4.269 1.051 1.00 0.00 C ATOM 254 O ALA A 18 2.647 -3.162 1.355 1.00 0.00 O ATOM 255 CB ALA A 18 -0.276 -4.491 1.058 1.00 0.00 C ATOM 0 H ALA A 18 0.256 -6.228 -0.622 1.00 0.00 H new ATOM 0 HA ALA A 18 0.881 -3.508 -0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.316 -3.625 1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.172 -4.516 0.438 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.223 -5.401 1.655 1.00 0.00 H new ATOM 261 N LYS A 19 2.737 -5.407 1.428 1.00 0.00 N ATOM 262 CA LYS A 19 3.919 -5.464 2.282 1.00 0.00 C ATOM 263 C LYS A 19 5.189 -5.317 1.445 1.00 0.00 C ATOM 264 O LYS A 19 6.281 -5.088 1.964 1.00 0.00 O ATOM 265 CB LYS A 19 3.930 -6.791 3.038 1.00 0.00 C ATOM 266 CG LYS A 19 2.712 -6.984 3.938 1.00 0.00 C ATOM 267 CD LYS A 19 2.684 -8.360 4.591 1.00 0.00 C ATOM 268 CE LYS A 19 2.520 -9.479 3.566 1.00 0.00 C ATOM 269 NZ LYS A 19 2.486 -10.812 4.199 1.00 0.00 N ATOM 0 H LYS A 19 2.380 -6.322 1.153 1.00 0.00 H new ATOM 0 HA LYS A 19 3.887 -4.642 2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.976 -7.610 2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.834 -6.848 3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.711 -6.217 4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.804 -6.845 3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.607 -8.514 5.151 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.865 -8.404 5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.600 -9.322 3.003 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.342 -9.439 2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.373 -11.541 3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.374 -10.974 4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.686 -10.861 4.862 1.00 0.00 H new ATOM 283 N LYS A 20 5.021 -5.413 0.159 1.00 0.00 N ATOM 284 CA LYS A 20 6.102 -5.326 -0.805 1.00 0.00 C ATOM 285 C LYS A 20 6.155 -3.900 -1.367 1.00 0.00 C ATOM 286 O LYS A 20 7.223 -3.375 -1.707 1.00 0.00 O ATOM 287 CB LYS A 20 5.793 -6.342 -1.897 1.00 0.00 C ATOM 288 CG LYS A 20 6.680 -6.345 -3.116 1.00 0.00 C ATOM 289 CD LYS A 20 6.146 -7.378 -4.077 1.00 0.00 C ATOM 290 CE LYS A 20 6.806 -7.342 -5.428 1.00 0.00 C ATOM 291 NZ LYS A 20 6.168 -8.316 -6.327 1.00 0.00 N ATOM 0 H LYS A 20 4.107 -5.558 -0.270 1.00 0.00 H new ATOM 0 HA LYS A 20 7.073 -5.542 -0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.830 -7.336 -1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.767 -6.179 -2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.691 -5.360 -3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.708 -6.578 -2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.279 -8.369 -3.643 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.074 -7.226 -4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.731 -6.341 -5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.868 -7.568 -5.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.404 -8.085 -7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.512 -9.272 -6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.136 -8.281 -6.201 1.00 0.00 H new ATOM 305 N MET A 21 4.989 -3.307 -1.455 1.00 0.00 N ATOM 306 CA MET A 21 4.778 -1.972 -1.916 1.00 0.00 C ATOM 307 C MET A 21 5.381 -0.992 -0.958 1.00 0.00 C ATOM 308 O MET A 21 5.089 -1.007 0.250 1.00 0.00 O ATOM 309 CB MET A 21 3.271 -1.702 -2.056 1.00 0.00 C ATOM 310 CG MET A 21 2.921 -0.302 -2.534 1.00 0.00 C ATOM 311 SD MET A 21 3.575 0.062 -4.173 1.00 0.00 S ATOM 312 CE MET A 21 2.997 1.742 -4.378 1.00 0.00 C ATOM 0 H MET A 21 4.122 -3.774 -1.191 1.00 0.00 H new ATOM 0 HA MET A 21 5.257 -1.855 -2.888 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.849 -2.426 -2.753 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.793 -1.872 -1.091 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.837 -0.188 -2.547 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.309 0.427 -1.823 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.318 2.121 -5.348 1.00 0.00 H new ATOM 0 HE2 MET A 21 1.909 1.762 -4.323 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.412 2.368 -3.588 1.00 0.00 H new ATOM 322 N LYS A 22 6.239 -0.194 -1.469 1.00 0.00 N ATOM 323 CA LYS A 22 6.844 0.854 -0.708 1.00 0.00 C ATOM 324 C LYS A 22 5.957 2.080 -0.770 1.00 0.00 C ATOM 325 O LYS A 22 4.956 2.092 -1.493 1.00 0.00 O ATOM 326 CB LYS A 22 8.240 1.161 -1.229 1.00 0.00 C ATOM 327 CG LYS A 22 8.303 1.624 -2.674 1.00 0.00 C ATOM 328 CD LYS A 22 9.734 1.887 -3.095 1.00 0.00 C ATOM 329 CE LYS A 22 10.591 0.625 -3.009 1.00 0.00 C ATOM 330 NZ LYS A 22 11.975 0.855 -3.451 1.00 0.00 N ATOM 0 H LYS A 22 6.552 -0.242 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 22 6.948 0.539 0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.685 1.930 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.855 0.267 -1.123 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.862 0.867 -3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.711 2.531 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.748 2.267 -4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.163 2.662 -2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.596 0.262 -1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.143 -0.158 -3.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.516 -0.030 -3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.975 1.176 -4.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.415 1.582 -2.852 1.00 0.00 H new ATOM 344 N LYS A 23 6.295 3.091 -0.031 1.00 0.00 N ATOM 345 CA LYS A 23 5.505 4.287 -0.014 1.00 0.00 C ATOM 346 C LYS A 23 5.788 5.117 -1.235 1.00 0.00 C ATOM 347 O LYS A 23 6.809 5.798 -1.332 1.00 0.00 O ATOM 348 CB LYS A 23 5.714 5.057 1.278 1.00 0.00 C ATOM 349 CG LYS A 23 5.277 4.257 2.497 1.00 0.00 C ATOM 350 CD LYS A 23 5.518 4.994 3.794 1.00 0.00 C ATOM 351 CE LYS A 23 4.733 6.291 3.866 1.00 0.00 C ATOM 352 NZ LYS A 23 4.941 6.994 5.142 1.00 0.00 N ATOM 0 H LYS A 23 7.117 3.113 0.572 1.00 0.00 H new ATOM 0 HA LYS A 23 4.450 4.016 -0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.767 5.321 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.154 5.991 1.238 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.217 4.020 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.815 3.309 2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.239 4.355 4.631 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.582 5.208 3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.030 6.940 3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.671 6.079 3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.387 7.874 5.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.634 6.386 5.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.950 7.220 5.253 1.00 0.00 H new ATOM 366 N ARG A 24 4.908 4.997 -2.180 1.00 0.00 N ATOM 367 CA ARG A 24 5.020 5.645 -3.444 1.00 0.00 C ATOM 368 C ARG A 24 3.608 5.909 -3.943 1.00 0.00 C ATOM 369 O ARG A 24 2.979 5.034 -4.535 1.00 0.00 O ATOM 370 CB ARG A 24 5.771 4.718 -4.417 1.00 0.00 C ATOM 371 CG ARG A 24 6.116 5.333 -5.752 1.00 0.00 C ATOM 372 CD ARG A 24 6.748 4.313 -6.679 1.00 0.00 C ATOM 373 NE ARG A 24 7.180 4.923 -7.937 1.00 0.00 N ATOM 374 CZ ARG A 24 7.735 4.273 -8.970 1.00 0.00 C ATOM 375 NH1 ARG A 24 7.878 2.946 -8.938 1.00 0.00 N ATOM 376 NH2 ARG A 24 8.118 4.951 -10.045 1.00 0.00 N ATOM 0 H ARG A 24 4.067 4.427 -2.087 1.00 0.00 H new ATOM 0 HA ARG A 24 5.571 6.582 -3.366 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.692 4.385 -3.939 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.163 3.830 -4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.215 5.738 -6.213 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.801 6.168 -5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.603 3.852 -6.185 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.033 3.517 -6.887 1.00 0.00 H new ATOM 0 HE ARG A 24 7.047 5.929 -8.037 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.564 2.419 -8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.301 2.459 -9.728 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.990 5.962 -10.083 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.541 4.461 -10.833 1.00 0.00 H new ATOM 390 N CYS A 25 3.088 7.061 -3.653 1.00 0.00 N ATOM 391 CA CYS A 25 1.734 7.381 -4.022 1.00 0.00 C ATOM 392 C CYS A 25 1.633 8.853 -4.325 1.00 0.00 C ATOM 393 O CYS A 25 1.903 9.672 -3.425 1.00 0.00 O ATOM 394 CB CYS A 25 0.759 6.979 -2.904 1.00 0.00 C ATOM 395 SG CYS A 25 -1.009 7.196 -3.316 1.00 0.00 S ATOM 396 OXT CYS A 25 1.279 9.210 -5.463 1.00 0.00 O ATOM 0 H CYS A 25 3.581 7.804 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 25 1.461 6.818 -4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.933 5.934 -2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.985 7.567 -2.015 1.00 0.00 H new