USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 339 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 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 20 LYS NZ :NH3+ -156:sc= 0.991 (180deg=0) USER MOD Set 1.3: A 23 GLN : amide:sc= 0.539 K(o=1.5,f=-5.7!) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -170:sc= -0.0131 (180deg=-0.138) USER MOD Single : A 13 HIS : no HD1:sc= -0.0995 X(o=-0.1,f=-0.1) USER MOD Single : A 17 THR OG1 : rot -23:sc= 1.05 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0431) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -144:sc= -0.134 (180deg=-0.621) USER MOD Single : A 25 SER OG : rot 59:sc= 1.17 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.211 K(o=-0.21,f=-1.1) USER MOD Single : A 32 GLN : amide:sc=-0.00633 K(o=-0.0063,f=-1.6!) USER MOD Single : A 33 SER OG : rot 180:sc= -0.118 USER MOD Single : A 35 HIS : no HD1:sc= -0.93 K(o=-0.93,f=-1.7) USER MOD Single : A 36 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.002) USER MOD Single : A 38 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.015) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -1.18 F(o=-3.3,f=-1.2) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.192 USER MOD Single : A 46 ASN : amide:sc= -2.16! X(o=-2.2!,f=-2) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.188 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.291 -30.019 6.264 1.00 0.00 N ATOM 2 CA SER A 1 9.213 -28.991 6.371 1.00 0.00 C ATOM 3 C SER A 1 9.734 -27.765 7.074 1.00 0.00 C ATOM 4 O SER A 1 9.489 -27.562 8.263 1.00 0.00 O ATOM 5 CB SER A 1 8.025 -29.545 7.179 1.00 0.00 C ATOM 6 OG SER A 1 6.891 -28.697 7.029 1.00 0.00 O ATOM 0 H1 SER A 1 9.921 -30.861 5.778 1.00 0.00 H new ATOM 0 H2 SER A 1 11.090 -29.630 5.723 1.00 0.00 H new ATOM 0 H3 SER A 1 10.614 -30.284 7.216 1.00 0.00 H new ATOM 0 HA SER A 1 8.888 -28.734 5.363 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.783 -30.552 6.839 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.295 -29.620 8.232 1.00 0.00 H new ATOM 0 HG SER A 1 6.141 -29.059 7.545 1.00 0.00 H new ATOM 14 N SER A 2 10.476 -26.915 6.332 1.00 0.00 N ATOM 15 CA SER A 2 11.015 -25.715 6.926 1.00 0.00 C ATOM 16 C SER A 2 10.697 -24.585 5.997 1.00 0.00 C ATOM 17 O SER A 2 10.637 -24.762 4.781 1.00 0.00 O ATOM 18 CB SER A 2 12.542 -25.758 7.119 1.00 0.00 C ATOM 19 OG SER A 2 12.893 -26.807 8.012 1.00 0.00 O ATOM 0 H SER A 2 10.701 -27.049 5.346 1.00 0.00 H new ATOM 0 HA SER A 2 10.572 -25.601 7.915 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.034 -25.909 6.158 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.894 -24.804 7.511 1.00 0.00 H new ATOM 0 HG SER A 2 13.866 -26.827 8.127 1.00 0.00 H new ATOM 25 N THR A 3 10.483 -23.380 6.566 1.00 0.00 N ATOM 26 CA THR A 3 10.171 -22.238 5.746 1.00 0.00 C ATOM 27 C THR A 3 11.480 -21.742 5.171 1.00 0.00 C ATOM 28 O THR A 3 12.458 -21.530 5.888 1.00 0.00 O ATOM 29 CB THR A 3 9.542 -21.103 6.522 1.00 0.00 C ATOM 30 OG1 THR A 3 8.352 -21.555 7.164 1.00 0.00 O ATOM 31 CG2 THR A 3 9.216 -19.961 5.555 1.00 0.00 C ATOM 0 H THR A 3 10.524 -23.195 7.568 1.00 0.00 H new ATOM 0 HA THR A 3 9.452 -22.546 4.987 1.00 0.00 H new ATOM 0 HB THR A 3 10.236 -20.749 7.285 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.950 -20.816 7.666 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.762 -19.137 6.105 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.133 -19.616 5.077 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.521 -20.316 4.794 1.00 0.00 H new ATOM 39 N PRO A 4 11.491 -21.555 3.861 1.00 0.00 N ATOM 40 CA PRO A 4 12.682 -21.079 3.143 1.00 0.00 C ATOM 41 C PRO A 4 13.080 -19.694 3.552 1.00 0.00 C ATOM 42 O PRO A 4 14.169 -19.483 4.082 1.00 0.00 O ATOM 43 CB PRO A 4 12.264 -21.105 1.659 1.00 0.00 C ATOM 44 CG PRO A 4 10.749 -21.094 1.682 1.00 0.00 C ATOM 45 CD PRO A 4 10.351 -21.794 2.963 1.00 0.00 C ATOM 0 HA PRO A 4 13.551 -21.701 3.357 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.658 -20.242 1.122 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.645 -21.994 1.156 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.365 -20.074 1.658 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.341 -21.609 0.812 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.427 -21.385 3.372 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.185 -22.859 2.802 1.00 0.00 H new ATOM 53 N ASP A 5 12.195 -18.718 3.306 1.00 0.00 N ATOM 54 CA ASP A 5 12.500 -17.370 3.663 1.00 0.00 C ATOM 55 C ASP A 5 11.201 -16.603 3.668 1.00 0.00 C ATOM 56 O ASP A 5 10.198 -17.057 4.213 1.00 0.00 O ATOM 57 CB ASP A 5 13.456 -16.697 2.679 1.00 0.00 C ATOM 58 CG ASP A 5 14.155 -15.491 3.289 1.00 0.00 C ATOM 59 OD1 ASP A 5 14.893 -15.679 4.289 1.00 0.00 O ATOM 60 OD2 ASP A 5 13.955 -14.364 2.760 1.00 0.00 O ATOM 0 H ASP A 5 11.284 -18.855 2.868 1.00 0.00 H new ATOM 0 HA ASP A 5 12.991 -17.375 4.636 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.203 -17.419 2.349 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.902 -16.384 1.794 1.00 0.00 H new ATOM 65 N GLY A 6 11.209 -15.414 3.048 1.00 0.00 N ATOM 66 CA GLY A 6 10.014 -14.603 3.008 1.00 0.00 C ATOM 67 C GLY A 6 10.259 -13.490 2.026 1.00 0.00 C ATOM 68 O GLY A 6 9.336 -13.001 1.388 1.00 0.00 O ATOM 0 H GLY A 6 12.020 -15.010 2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.154 -15.201 2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.790 -14.201 3.996 1.00 0.00 H new ATOM 72 N THR A 7 11.539 -13.063 1.894 1.00 0.00 N ATOM 73 CA THR A 7 11.862 -11.997 0.960 1.00 0.00 C ATOM 74 C THR A 7 12.400 -12.660 -0.262 1.00 0.00 C ATOM 75 O THR A 7 12.211 -12.195 -1.379 1.00 0.00 O ATOM 76 CB THR A 7 12.914 -11.040 1.480 1.00 0.00 C ATOM 77 OG1 THR A 7 12.391 -10.289 2.572 1.00 0.00 O ATOM 78 CG2 THR A 7 13.333 -10.102 0.344 1.00 0.00 C ATOM 0 H THR A 7 12.333 -13.438 2.414 1.00 0.00 H new ATOM 0 HA THR A 7 10.963 -11.408 0.781 1.00 0.00 H new ATOM 0 HB THR A 7 13.782 -11.599 1.831 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.077 -9.673 2.904 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.091 -9.407 0.706 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.742 -10.688 -0.479 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.465 -9.542 -0.005 1.00 0.00 H new ATOM 86 N TRP A 8 13.091 -13.772 -0.052 1.00 0.00 N ATOM 87 CA TRP A 8 13.656 -14.510 -1.137 1.00 0.00 C ATOM 88 C TRP A 8 12.508 -14.988 -2.028 1.00 0.00 C ATOM 89 O TRP A 8 12.631 -15.035 -3.246 1.00 0.00 O ATOM 90 CB TRP A 8 14.441 -15.739 -0.642 1.00 0.00 C ATOM 91 CG TRP A 8 14.215 -16.975 -1.464 1.00 0.00 C ATOM 92 CD1 TRP A 8 14.974 -17.472 -2.474 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.100 -17.884 -1.316 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.417 -18.607 -2.961 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.261 -18.875 -2.258 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.032 -17.898 -0.472 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.370 -19.890 -2.379 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.120 -18.922 -0.587 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.288 -19.910 -1.533 1.00 0.00 C ATOM 0 H TRP A 8 13.266 -14.172 0.870 1.00 0.00 H new ATOM 0 HA TRP A 8 14.347 -13.865 -1.679 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.505 -15.503 -0.643 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.161 -15.945 0.391 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.889 -17.027 -2.837 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.792 -19.171 -3.724 1.00 0.00 H new ATOM 0 HE3 TRP A 8 11.904 -17.124 0.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.507 -20.662 -3.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.264 -18.952 0.071 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.563 -20.707 -1.610 1.00 0.00 H new ATOM 110 N VAL A 9 11.373 -15.347 -1.407 1.00 0.00 N ATOM 111 CA VAL A 9 10.235 -15.830 -2.173 1.00 0.00 C ATOM 112 C VAL A 9 9.652 -14.670 -2.947 1.00 0.00 C ATOM 113 O VAL A 9 9.019 -14.861 -3.982 1.00 0.00 O ATOM 114 CB VAL A 9 9.151 -16.405 -1.316 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.574 -15.282 -0.444 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.114 -17.034 -2.226 1.00 0.00 C ATOM 0 H VAL A 9 11.229 -15.310 -0.398 1.00 0.00 H new ATOM 0 HA VAL A 9 10.599 -16.624 -2.825 1.00 0.00 H new ATOM 0 HB VAL A 9 9.523 -17.181 -0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.782 -15.683 0.188 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.363 -14.866 0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.167 -14.498 -1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.312 -17.461 -1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.703 -16.273 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.580 -17.821 -2.819 1.00 0.00 H new ATOM 126 N LYS A 10 9.856 -13.441 -2.454 1.00 0.00 N ATOM 127 CA LYS A 10 9.317 -12.289 -3.153 1.00 0.00 C ATOM 128 C LYS A 10 9.996 -12.227 -4.495 1.00 0.00 C ATOM 129 O LYS A 10 9.465 -11.671 -5.442 1.00 0.00 O ATOM 130 CB LYS A 10 9.568 -10.951 -2.430 1.00 0.00 C ATOM 131 CG LYS A 10 8.764 -10.823 -1.137 1.00 0.00 C ATOM 132 CD LYS A 10 9.027 -9.498 -0.413 1.00 0.00 C ATOM 133 CE LYS A 10 8.251 -9.383 0.900 1.00 0.00 C ATOM 134 NZ LYS A 10 6.793 -9.374 0.641 1.00 0.00 N ATOM 0 H LYS A 10 10.374 -13.232 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 10 8.236 -12.416 -3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.630 -10.858 -2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.311 -10.128 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.701 -10.905 -1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.013 -11.652 -0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.094 -9.404 -0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.753 -8.670 -1.067 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.505 -10.217 1.554 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.540 -8.470 1.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.287 -9.127 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.576 -8.672 -0.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.491 -10.316 0.321 1.00 0.00 H new ATOM 148 N CYS A 11 11.207 -12.811 -4.584 1.00 0.00 N ATOM 149 CA CYS A 11 11.928 -12.811 -5.834 1.00 0.00 C ATOM 150 C CYS A 11 11.264 -13.822 -6.715 1.00 0.00 C ATOM 151 O CYS A 11 11.066 -13.594 -7.907 1.00 0.00 O ATOM 152 CB CYS A 11 13.412 -13.211 -5.678 1.00 0.00 C ATOM 153 SG CYS A 11 14.039 -14.048 -7.162 1.00 0.00 S ATOM 0 H CYS A 11 11.684 -13.276 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 11 11.909 -11.801 -6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.010 -12.321 -5.481 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.524 -13.867 -4.815 1.00 0.00 H new ATOM 158 N ARG A 12 10.909 -14.975 -6.127 1.00 0.00 N ATOM 159 CA ARG A 12 10.269 -16.011 -6.876 1.00 0.00 C ATOM 160 C ARG A 12 9.032 -15.429 -7.474 1.00 0.00 C ATOM 161 O ARG A 12 8.736 -15.634 -8.642 1.00 0.00 O ATOM 162 CB ARG A 12 9.837 -17.180 -5.997 1.00 0.00 C ATOM 163 CG ARG A 12 11.001 -17.881 -5.344 1.00 0.00 C ATOM 164 CD ARG A 12 11.608 -18.948 -6.236 1.00 0.00 C ATOM 165 NE ARG A 12 12.642 -19.664 -5.456 1.00 0.00 N ATOM 166 CZ ARG A 12 13.058 -20.911 -5.845 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.505 -21.505 -6.942 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.021 -21.564 -5.130 1.00 0.00 N ATOM 0 H ARG A 12 11.062 -15.191 -5.142 1.00 0.00 H new ATOM 0 HA ARG A 12 10.975 -16.381 -7.619 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.158 -16.817 -5.225 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.280 -17.896 -6.601 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.766 -17.148 -5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.670 -18.337 -4.411 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.840 -19.642 -6.577 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.047 -18.496 -7.126 1.00 0.00 H new ATOM 0 HE ARG A 12 13.046 -19.229 -4.627 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.781 -21.021 -7.474 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.815 -22.433 -7.230 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.431 -21.124 -4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.330 -22.492 -5.420 1.00 0.00 H new ATOM 182 N HIS A 13 8.294 -14.685 -6.666 1.00 0.00 N ATOM 183 CA HIS A 13 7.060 -14.082 -7.134 1.00 0.00 C ATOM 184 C HIS A 13 7.404 -12.954 -8.096 1.00 0.00 C ATOM 185 O HIS A 13 6.725 -12.752 -9.097 1.00 0.00 O ATOM 186 CB HIS A 13 6.222 -13.490 -5.993 1.00 0.00 C ATOM 187 CG HIS A 13 5.088 -12.638 -6.466 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.947 -13.226 -7.006 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.965 -11.284 -6.461 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.168 -12.203 -7.312 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.735 -11.017 -7.003 1.00 0.00 N ATOM 0 H HIS A 13 8.526 -14.486 -5.693 1.00 0.00 H new ATOM 0 HA HIS A 13 6.475 -14.867 -7.613 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.826 -14.303 -5.384 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.869 -12.895 -5.349 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.688 -10.566 -6.103 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.190 -12.304 -7.758 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.324 -10.094 -7.146 1.00 0.00 H new ATOM 199 N ASP A 14 8.467 -12.203 -7.792 1.00 0.00 N ATOM 200 CA ASP A 14 8.852 -11.082 -8.650 1.00 0.00 C ATOM 201 C ASP A 14 9.126 -11.604 -10.050 1.00 0.00 C ATOM 202 O ASP A 14 8.569 -11.112 -11.016 1.00 0.00 O ATOM 203 CB ASP A 14 10.125 -10.362 -8.167 1.00 0.00 C ATOM 204 CG ASP A 14 10.336 -9.033 -8.877 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.447 -8.150 -8.756 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.391 -8.882 -9.548 1.00 0.00 O ATOM 0 H ASP A 14 9.063 -12.347 -6.977 1.00 0.00 H new ATOM 0 HA ASP A 14 8.027 -10.370 -8.626 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.059 -10.192 -7.092 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.990 -11.004 -8.335 1.00 0.00 H new ATOM 211 N CYS A 15 9.994 -12.621 -10.170 1.00 0.00 N ATOM 212 CA CYS A 15 10.314 -13.146 -11.494 1.00 0.00 C ATOM 213 C CYS A 15 9.113 -13.872 -12.000 1.00 0.00 C ATOM 214 O CYS A 15 8.903 -13.972 -13.199 1.00 0.00 O ATOM 215 CB CYS A 15 11.507 -14.141 -11.496 1.00 0.00 C ATOM 216 SG CYS A 15 13.078 -13.311 -11.068 1.00 0.00 S ATOM 0 H CYS A 15 10.469 -13.079 -9.392 1.00 0.00 H new ATOM 0 HA CYS A 15 10.597 -12.299 -12.119 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.313 -14.943 -10.784 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.595 -14.602 -12.480 1.00 0.00 H new ATOM 221 N PHE A 16 8.299 -14.399 -11.085 1.00 0.00 N ATOM 222 CA PHE A 16 7.123 -15.127 -11.493 1.00 0.00 C ATOM 223 C PHE A 16 6.237 -14.194 -12.257 1.00 0.00 C ATOM 224 O PHE A 16 5.776 -14.516 -13.333 1.00 0.00 O ATOM 225 CB PHE A 16 6.327 -15.663 -10.330 1.00 0.00 C ATOM 226 CG PHE A 16 5.146 -16.444 -10.732 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.283 -17.555 -11.536 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.893 -16.082 -10.300 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.185 -18.287 -11.896 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.794 -16.817 -10.665 1.00 0.00 C ATOM 231 CZ PHE A 16 2.941 -17.919 -11.460 1.00 0.00 C ATOM 0 H PHE A 16 8.438 -14.332 -10.077 1.00 0.00 H new ATOM 0 HA PHE A 16 7.457 -15.976 -12.090 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.974 -16.289 -9.716 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.005 -14.829 -9.706 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.262 -17.849 -11.884 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.773 -15.214 -9.669 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.300 -19.157 -12.525 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.812 -16.525 -10.324 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.076 -18.499 -11.744 1.00 0.00 H new ATOM 241 N THR A 17 5.989 -13.006 -11.700 1.00 0.00 N ATOM 242 CA THR A 17 5.121 -12.053 -12.376 1.00 0.00 C ATOM 243 C THR A 17 5.774 -11.671 -13.679 1.00 0.00 C ATOM 244 O THR A 17 5.103 -11.482 -14.687 1.00 0.00 O ATOM 245 CB THR A 17 4.886 -10.794 -11.586 1.00 0.00 C ATOM 246 OG1 THR A 17 6.126 -10.157 -11.283 1.00 0.00 O ATOM 247 CG2 THR A 17 4.153 -11.160 -10.299 1.00 0.00 C ATOM 0 H THR A 17 6.368 -12.691 -10.807 1.00 0.00 H new ATOM 0 HA THR A 17 4.153 -12.535 -12.514 1.00 0.00 H new ATOM 0 HB THR A 17 4.285 -10.099 -12.172 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.849 -10.819 -11.309 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.974 -10.258 -9.713 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.200 -11.629 -10.544 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.761 -11.855 -9.719 1.00 0.00 H new ATOM 255 N LYS A 18 7.110 -11.547 -13.671 1.00 0.00 N ATOM 256 CA LYS A 18 7.818 -11.186 -14.890 1.00 0.00 C ATOM 257 C LYS A 18 7.627 -12.305 -15.876 1.00 0.00 C ATOM 258 O LYS A 18 7.639 -12.091 -17.088 1.00 0.00 O ATOM 259 CB LYS A 18 9.331 -11.001 -14.688 1.00 0.00 C ATOM 260 CG LYS A 18 9.692 -9.607 -14.185 1.00 0.00 C ATOM 261 CD LYS A 18 8.608 -9.010 -13.295 1.00 0.00 C ATOM 262 CE LYS A 18 9.140 -7.920 -12.377 1.00 0.00 C ATOM 263 NZ LYS A 18 9.695 -6.801 -13.171 1.00 0.00 N ATOM 0 H LYS A 18 7.702 -11.689 -12.852 1.00 0.00 H new ATOM 0 HA LYS A 18 7.413 -10.234 -15.232 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.692 -11.744 -13.977 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.845 -11.187 -15.631 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.628 -9.656 -13.629 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.861 -8.949 -15.037 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.815 -8.599 -13.920 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.161 -9.801 -12.693 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.340 -7.555 -11.733 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.912 -8.329 -11.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.914 -6.003 -12.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.564 -7.113 -13.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.998 -6.500 -13.881 1.00 0.00 H new ATOM 277 N TYR A 19 7.445 -13.527 -15.363 1.00 0.00 N ATOM 278 CA TYR A 19 7.273 -14.657 -16.228 1.00 0.00 C ATOM 279 C TYR A 19 5.835 -14.683 -16.686 1.00 0.00 C ATOM 280 O TYR A 19 5.556 -14.860 -17.863 1.00 0.00 O ATOM 281 CB TYR A 19 7.568 -15.973 -15.538 1.00 0.00 C ATOM 282 CG TYR A 19 6.865 -17.119 -16.137 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.319 -17.685 -17.307 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.742 -17.628 -15.537 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.658 -18.743 -17.864 1.00 0.00 C ATOM 286 CE2 TYR A 19 5.080 -18.685 -16.091 1.00 0.00 C ATOM 287 CZ TYR A 19 5.537 -19.246 -17.258 1.00 0.00 C ATOM 288 OH TYR A 19 4.855 -20.339 -17.831 1.00 0.00 O ATOM 0 H TYR A 19 7.416 -13.738 -14.366 1.00 0.00 H new ATOM 0 HA TYR A 19 7.973 -14.550 -17.057 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.642 -16.158 -15.570 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.289 -15.894 -14.487 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.202 -17.291 -17.787 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.379 -17.189 -14.619 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.019 -19.183 -18.782 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.197 -19.080 -15.612 1.00 0.00 H new ATOM 0 HH TYR A 19 4.082 -20.571 -17.274 1.00 0.00 H new ATOM 298 N LYS A 20 4.902 -14.522 -15.742 1.00 0.00 N ATOM 299 CA LYS A 20 3.494 -14.538 -16.089 1.00 0.00 C ATOM 300 C LYS A 20 3.266 -13.464 -17.081 1.00 0.00 C ATOM 301 O LYS A 20 2.392 -13.563 -17.928 1.00 0.00 O ATOM 302 CB LYS A 20 2.595 -14.271 -14.908 1.00 0.00 C ATOM 303 CG LYS A 20 2.764 -15.303 -13.834 1.00 0.00 C ATOM 304 CD LYS A 20 2.276 -16.688 -14.271 1.00 0.00 C ATOM 305 CE LYS A 20 0.824 -16.947 -13.886 1.00 0.00 C ATOM 306 NZ LYS A 20 0.391 -18.273 -14.376 1.00 0.00 N ATOM 0 H LYS A 20 5.100 -14.382 -14.751 1.00 0.00 H new ATOM 0 HA LYS A 20 3.254 -15.530 -16.471 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.814 -13.284 -14.501 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.556 -14.257 -15.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.816 -15.363 -13.554 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.215 -14.991 -12.945 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.384 -16.783 -15.352 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.909 -17.451 -13.819 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.714 -16.899 -12.803 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.185 -16.170 -14.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.644 -18.283 -14.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.835 -18.465 -15.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.676 -19.005 -13.695 1.00 0.00 H new ATOM 320 N SER A 21 4.054 -12.408 -16.990 1.00 0.00 N ATOM 321 CA SER A 21 3.913 -11.305 -17.926 1.00 0.00 C ATOM 322 C SER A 21 4.114 -11.874 -19.317 1.00 0.00 C ATOM 323 O SER A 21 3.483 -11.439 -20.273 1.00 0.00 O ATOM 324 CB SER A 21 4.950 -10.183 -17.715 1.00 0.00 C ATOM 325 OG SER A 21 4.713 -9.118 -18.630 1.00 0.00 O ATOM 0 H SER A 21 4.787 -12.290 -16.290 1.00 0.00 H new ATOM 0 HA SER A 21 2.929 -10.861 -17.777 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.893 -9.813 -16.691 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.957 -10.577 -17.856 1.00 0.00 H new ATOM 0 HG SER A 21 5.376 -8.410 -18.487 1.00 0.00 H new ATOM 331 N CYS A 22 5.019 -12.869 -19.435 1.00 0.00 N ATOM 332 CA CYS A 22 5.282 -13.480 -20.727 1.00 0.00 C ATOM 333 C CYS A 22 4.066 -14.277 -21.122 1.00 0.00 C ATOM 334 O CYS A 22 3.651 -14.260 -22.274 1.00 0.00 O ATOM 335 CB CYS A 22 6.480 -14.441 -20.708 1.00 0.00 C ATOM 336 SG CYS A 22 6.695 -15.270 -22.313 1.00 0.00 S ATOM 0 H CYS A 22 5.563 -13.250 -18.661 1.00 0.00 H new ATOM 0 HA CYS A 22 5.510 -12.676 -21.427 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.386 -13.889 -20.458 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.336 -15.188 -19.928 1.00 0.00 H new ATOM 341 N GLN A 23 3.481 -15.001 -20.157 1.00 0.00 N ATOM 342 CA GLN A 23 2.310 -15.812 -20.457 1.00 0.00 C ATOM 343 C GLN A 23 1.187 -14.878 -20.850 1.00 0.00 C ATOM 344 O GLN A 23 0.268 -15.266 -21.569 1.00 0.00 O ATOM 345 CB GLN A 23 1.830 -16.670 -19.264 1.00 0.00 C ATOM 346 CG GLN A 23 2.764 -17.854 -18.981 1.00 0.00 C ATOM 347 CD GLN A 23 2.048 -18.813 -18.040 1.00 0.00 C ATOM 348 OE1 GLN A 23 1.753 -18.477 -16.899 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.759 -20.043 -18.534 1.00 0.00 N ATOM 0 H GLN A 23 3.795 -15.037 -19.187 1.00 0.00 H new ATOM 0 HA GLN A 23 2.586 -16.501 -21.255 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.762 -16.044 -18.374 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.827 -17.043 -19.469 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.028 -18.360 -19.910 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.694 -17.505 -18.532 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.022 -20.283 -19.490 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.279 -20.727 -17.950 1.00 0.00 H new ATOM 358 N MET A 24 1.248 -13.621 -20.375 1.00 0.00 N ATOM 359 CA MET A 24 0.216 -12.672 -20.707 1.00 0.00 C ATOM 360 C MET A 24 0.576 -12.070 -22.030 1.00 0.00 C ATOM 361 O MET A 24 -0.274 -11.529 -22.735 1.00 0.00 O ATOM 362 CB MET A 24 0.097 -11.542 -19.696 1.00 0.00 C ATOM 363 CG MET A 24 -0.390 -12.027 -18.341 1.00 0.00 C ATOM 364 SD MET A 24 -2.140 -12.523 -18.350 1.00 0.00 S ATOM 365 CE MET A 24 -1.802 -14.310 -18.359 1.00 0.00 C ATOM 0 H MET A 24 1.990 -13.262 -19.775 1.00 0.00 H new ATOM 0 HA MET A 24 -0.738 -13.200 -20.720 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.067 -11.059 -19.579 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.591 -10.787 -20.078 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.220 -12.873 -18.023 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.246 -11.236 -17.605 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.549 -14.819 -18.969 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.811 -14.491 -18.774 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.844 -14.693 -17.339 1.00 0.00 H new ATOM 375 N SER A 25 1.864 -12.154 -22.388 1.00 0.00 N ATOM 376 CA SER A 25 2.310 -11.599 -23.646 1.00 0.00 C ATOM 377 C SER A 25 1.906 -12.554 -24.729 1.00 0.00 C ATOM 378 O SER A 25 1.524 -13.693 -24.467 1.00 0.00 O ATOM 379 CB SER A 25 3.834 -11.408 -23.729 1.00 0.00 C ATOM 380 OG SER A 25 4.263 -10.468 -22.753 1.00 0.00 O ATOM 0 H SER A 25 2.594 -12.595 -21.828 1.00 0.00 H new ATOM 0 HA SER A 25 1.856 -10.613 -23.749 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.337 -12.362 -23.572 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.111 -11.062 -24.725 1.00 0.00 H new ATOM 0 HG SER A 25 4.016 -10.787 -21.860 1.00 0.00 H new ATOM 386 N ASP A 26 1.997 -12.091 -25.988 1.00 0.00 N ATOM 387 CA ASP A 26 1.631 -12.928 -27.106 1.00 0.00 C ATOM 388 C ASP A 26 2.852 -13.708 -27.499 1.00 0.00 C ATOM 389 O ASP A 26 2.854 -14.416 -28.503 1.00 0.00 O ATOM 390 CB ASP A 26 1.179 -12.132 -28.328 1.00 0.00 C ATOM 391 CG ASP A 26 -0.178 -11.474 -28.114 1.00 0.00 C ATOM 392 OD1 ASP A 26 -0.885 -11.874 -27.151 1.00 0.00 O ATOM 393 OD2 ASP A 26 -0.525 -10.565 -28.911 1.00 0.00 O ATOM 0 H ASP A 26 2.317 -11.155 -26.238 1.00 0.00 H new ATOM 0 HA ASP A 26 0.797 -13.557 -26.795 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.921 -11.366 -28.556 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.128 -12.794 -29.193 1.00 0.00 H new ATOM 398 N SER A 27 3.923 -13.587 -26.700 1.00 0.00 N ATOM 399 CA SER A 27 5.145 -14.301 -27.009 1.00 0.00 C ATOM 400 C SER A 27 4.961 -15.701 -26.521 1.00 0.00 C ATOM 401 O SER A 27 5.741 -16.596 -26.845 1.00 0.00 O ATOM 402 CB SER A 27 6.391 -13.716 -26.320 1.00 0.00 C ATOM 403 OG SER A 27 6.622 -12.389 -26.775 1.00 0.00 O ATOM 0 H SER A 27 3.958 -13.013 -25.858 1.00 0.00 H new ATOM 0 HA SER A 27 5.316 -14.231 -28.083 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.254 -13.719 -25.239 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.260 -14.338 -26.533 1.00 0.00 H new ATOM 0 HG SER A 27 7.415 -12.024 -26.330 1.00 0.00 H new ATOM 409 N CYS A 28 3.906 -15.914 -25.725 1.00 0.00 N ATOM 410 CA CYS A 28 3.639 -17.224 -25.202 1.00 0.00 C ATOM 411 C CYS A 28 2.680 -17.879 -26.156 1.00 0.00 C ATOM 412 O CYS A 28 1.527 -18.140 -25.818 1.00 0.00 O ATOM 413 CB CYS A 28 2.989 -17.183 -23.804 1.00 0.00 C ATOM 414 SG CYS A 28 2.964 -18.830 -23.003 1.00 0.00 S ATOM 0 H CYS A 28 3.241 -15.194 -25.442 1.00 0.00 H new ATOM 0 HA CYS A 28 4.580 -17.766 -25.102 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.534 -16.482 -23.172 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.969 -16.807 -23.890 1.00 0.00 H new ATOM 419 N HIS A 29 3.158 -18.154 -27.388 1.00 0.00 N ATOM 420 CA HIS A 29 2.309 -18.780 -28.377 1.00 0.00 C ATOM 421 C HIS A 29 2.837 -20.163 -28.604 1.00 0.00 C ATOM 422 O HIS A 29 2.081 -21.092 -28.878 1.00 0.00 O ATOM 423 CB HIS A 29 2.308 -18.045 -29.724 1.00 0.00 C ATOM 424 CG HIS A 29 3.683 -17.825 -30.289 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.208 -18.720 -31.217 1.00 0.00 N ATOM 426 CD2 HIS A 29 4.577 -16.831 -30.033 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.407 -18.233 -31.493 1.00 0.00 C ATOM 428 NE2 HIS A 29 5.673 -17.103 -30.808 1.00 0.00 N ATOM 0 H HIS A 29 4.108 -17.951 -27.700 1.00 0.00 H new ATOM 0 HA HIS A 29 1.286 -18.767 -28.001 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.717 -18.616 -30.440 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.816 -17.080 -29.602 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.769 -19.559 -31.597 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.448 -15.998 -29.357 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.095 -18.690 -32.189 1.00 0.00 H new ATOM 436 N ASP A 30 4.166 -20.323 -28.492 1.00 0.00 N ATOM 437 CA ASP A 30 4.758 -21.615 -28.697 1.00 0.00 C ATOM 438 C ASP A 30 5.098 -22.151 -27.351 1.00 0.00 C ATOM 439 O ASP A 30 5.450 -21.409 -26.446 1.00 0.00 O ATOM 440 CB ASP A 30 6.048 -21.580 -29.540 1.00 0.00 C ATOM 441 CG ASP A 30 5.755 -21.495 -31.033 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.573 -21.693 -31.415 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.711 -21.230 -31.807 1.00 0.00 O ATOM 0 H ASP A 30 4.823 -19.577 -28.264 1.00 0.00 H new ATOM 0 HA ASP A 30 4.044 -22.230 -29.244 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.653 -20.724 -29.240 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.638 -22.474 -29.337 1.00 0.00 H new ATOM 448 N GLU A 31 5.000 -23.470 -27.201 1.00 0.00 N ATOM 449 CA GLU A 31 5.300 -24.087 -25.927 1.00 0.00 C ATOM 450 C GLU A 31 6.766 -23.861 -25.639 1.00 0.00 C ATOM 451 O GLU A 31 7.149 -23.619 -24.510 1.00 0.00 O ATOM 452 CB GLU A 31 5.043 -25.604 -25.910 1.00 0.00 C ATOM 453 CG GLU A 31 3.545 -25.949 -25.970 1.00 0.00 C ATOM 454 CD GLU A 31 3.402 -27.463 -26.074 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.439 -28.141 -26.305 1.00 0.00 O ATOM 456 OE2 GLU A 31 2.256 -27.958 -25.922 1.00 0.00 O ATOM 0 H GLU A 31 4.719 -24.117 -27.938 1.00 0.00 H new ATOM 0 HA GLU A 31 4.645 -23.637 -25.181 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.553 -26.065 -26.756 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.475 -26.032 -25.006 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.035 -25.581 -25.080 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.079 -25.465 -26.828 1.00 0.00 H new ATOM 463 N GLN A 32 7.610 -23.949 -26.686 1.00 0.00 N ATOM 464 CA GLN A 32 9.034 -23.756 -26.497 1.00 0.00 C ATOM 465 C GLN A 32 9.266 -22.315 -26.110 1.00 0.00 C ATOM 466 O GLN A 32 10.026 -22.027 -25.200 1.00 0.00 O ATOM 467 CB GLN A 32 9.838 -24.030 -27.758 1.00 0.00 C ATOM 468 CG GLN A 32 11.346 -23.938 -27.525 1.00 0.00 C ATOM 469 CD GLN A 32 12.052 -24.309 -28.820 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.419 -24.678 -29.803 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.404 -24.208 -28.822 1.00 0.00 N ATOM 0 H GLN A 32 7.325 -24.148 -27.645 1.00 0.00 H new ATOM 0 HA GLN A 32 9.362 -24.456 -25.729 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.592 -25.024 -28.133 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.549 -23.317 -28.531 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.622 -22.929 -27.217 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.648 -24.610 -26.722 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.893 -23.897 -27.983 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.932 -24.443 -29.663 1.00 0.00 H new ATOM 480 N SER A 33 8.604 -21.385 -26.818 1.00 0.00 N ATOM 481 CA SER A 33 8.782 -19.965 -26.512 1.00 0.00 C ATOM 482 C SER A 33 8.295 -19.733 -25.104 1.00 0.00 C ATOM 483 O SER A 33 8.929 -19.025 -24.325 1.00 0.00 O ATOM 484 CB SER A 33 7.985 -19.035 -27.446 1.00 0.00 C ATOM 485 OG SER A 33 8.475 -19.142 -28.776 1.00 0.00 O ATOM 0 H SER A 33 7.960 -21.586 -27.583 1.00 0.00 H new ATOM 0 HA SER A 33 9.839 -19.731 -26.642 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.927 -19.298 -27.418 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.067 -18.004 -27.102 1.00 0.00 H new ATOM 0 HG SER A 33 7.961 -18.549 -29.363 1.00 0.00 H new ATOM 491 N CYS A 34 7.147 -20.333 -24.760 1.00 0.00 N ATOM 492 CA CYS A 34 6.603 -20.163 -23.425 1.00 0.00 C ATOM 493 C CYS A 34 7.565 -20.814 -22.453 1.00 0.00 C ATOM 494 O CYS A 34 7.794 -20.310 -21.357 1.00 0.00 O ATOM 495 CB CYS A 34 5.225 -20.832 -23.243 1.00 0.00 C ATOM 496 SG CYS A 34 3.962 -20.032 -24.273 1.00 0.00 S ATOM 0 H CYS A 34 6.594 -20.926 -25.379 1.00 0.00 H new ATOM 0 HA CYS A 34 6.476 -19.095 -23.251 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.294 -21.888 -23.503 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.929 -20.781 -22.195 1.00 0.00 H new ATOM 501 N HIS A 35 8.144 -21.966 -22.858 1.00 0.00 N ATOM 502 CA HIS A 35 9.073 -22.672 -21.988 1.00 0.00 C ATOM 503 C HIS A 35 10.279 -21.797 -21.778 1.00 0.00 C ATOM 504 O HIS A 35 10.825 -21.745 -20.699 1.00 0.00 O ATOM 505 CB HIS A 35 9.558 -23.997 -22.572 1.00 0.00 C ATOM 506 CG HIS A 35 10.550 -24.701 -21.701 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.159 -25.206 -20.463 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.867 -24.953 -21.921 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.260 -25.750 -19.973 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.310 -25.624 -20.811 1.00 0.00 N ATOM 0 H HIS A 35 7.981 -22.408 -23.763 1.00 0.00 H new ATOM 0 HA HIS A 35 8.543 -22.891 -21.061 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.700 -24.650 -22.735 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.008 -23.813 -23.548 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.446 -24.681 -22.791 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.313 -26.239 -19.012 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.258 -25.965 -20.649 1.00 0.00 H new ATOM 518 N GLN A 36 10.714 -21.094 -22.835 1.00 0.00 N ATOM 519 CA GLN A 36 11.886 -20.234 -22.715 1.00 0.00 C ATOM 520 C GLN A 36 11.598 -19.213 -21.661 1.00 0.00 C ATOM 521 O GLN A 36 12.459 -18.869 -20.871 1.00 0.00 O ATOM 522 CB GLN A 36 12.217 -19.486 -24.006 1.00 0.00 C ATOM 523 CG GLN A 36 12.767 -20.407 -25.087 1.00 0.00 C ATOM 524 CD GLN A 36 14.258 -20.570 -24.860 1.00 0.00 C ATOM 525 OE1 GLN A 36 15.065 -19.819 -25.398 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.638 -21.576 -24.039 1.00 0.00 N ATOM 0 H GLN A 36 10.280 -21.106 -23.758 1.00 0.00 H new ATOM 0 HA GLN A 36 12.737 -20.870 -22.472 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.319 -18.992 -24.376 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.946 -18.705 -23.793 1.00 0.00 H new ATOM 0 HG2 GLN A 36 12.269 -21.376 -25.050 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.577 -19.989 -26.075 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.935 -22.178 -23.611 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.628 -21.732 -23.848 1.00 0.00 H new ATOM 535 N CYS A 37 10.371 -18.708 -21.643 1.00 0.00 N ATOM 536 CA CYS A 37 10.005 -17.705 -20.655 1.00 0.00 C ATOM 537 C CYS A 37 10.049 -18.352 -19.307 1.00 0.00 C ATOM 538 O CYS A 37 10.446 -17.737 -18.322 1.00 0.00 O ATOM 539 CB CYS A 37 8.607 -17.140 -20.867 1.00 0.00 C ATOM 540 SG CYS A 37 8.582 -15.975 -22.267 1.00 0.00 S ATOM 0 H CYS A 37 9.626 -18.971 -22.288 1.00 0.00 H new ATOM 0 HA CYS A 37 10.708 -16.877 -20.746 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.906 -17.954 -21.053 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.274 -16.633 -19.961 1.00 0.00 H new ATOM 545 N HIS A 38 9.639 -19.607 -19.244 1.00 0.00 N ATOM 546 CA HIS A 38 9.641 -20.318 -17.983 1.00 0.00 C ATOM 547 C HIS A 38 11.072 -20.563 -17.613 1.00 0.00 C ATOM 548 O HIS A 38 11.450 -20.500 -16.449 1.00 0.00 O ATOM 549 CB HIS A 38 8.933 -21.662 -18.056 1.00 0.00 C ATOM 550 CG HIS A 38 8.858 -22.350 -16.747 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.692 -22.281 -15.986 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.798 -23.080 -16.106 1.00 0.00 C ATOM 553 CE1 HIS A 38 7.970 -22.976 -14.904 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.225 -23.479 -14.926 1.00 0.00 N ATOM 0 H HIS A 38 9.305 -20.147 -20.042 1.00 0.00 H new ATOM 0 HA HIS A 38 9.109 -19.712 -17.250 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.924 -21.514 -18.440 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.454 -22.303 -18.767 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.796 -23.303 -16.453 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.275 -23.127 -14.091 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.663 -24.048 -14.201 1.00 0.00 H new ATOM 562 N VAL A 39 11.885 -20.859 -18.611 1.00 0.00 N ATOM 563 CA VAL A 39 13.279 -21.111 -18.374 1.00 0.00 C ATOM 564 C VAL A 39 13.901 -19.819 -17.923 1.00 0.00 C ATOM 565 O VAL A 39 14.777 -19.806 -17.061 1.00 0.00 O ATOM 566 CB VAL A 39 13.995 -21.576 -19.597 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.493 -21.554 -19.320 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.481 -22.967 -19.940 1.00 0.00 C ATOM 0 H VAL A 39 11.597 -20.929 -19.587 1.00 0.00 H new ATOM 0 HA VAL A 39 13.363 -21.900 -17.627 1.00 0.00 H new ATOM 0 HB VAL A 39 13.812 -20.927 -20.454 1.00 0.00 H new ATOM 0 HG11 VAL A 39 16.032 -21.892 -20.205 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.802 -20.539 -19.072 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.718 -22.216 -18.484 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.989 -23.333 -20.833 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.678 -23.643 -19.108 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.408 -22.923 -20.125 1.00 0.00 H new ATOM 578 N LYS A 40 13.453 -18.696 -18.510 1.00 0.00 N ATOM 579 CA LYS A 40 14.000 -17.411 -18.130 1.00 0.00 C ATOM 580 C LYS A 40 13.629 -17.199 -16.706 1.00 0.00 C ATOM 581 O LYS A 40 14.391 -16.655 -15.933 1.00 0.00 O ATOM 582 CB LYS A 40 13.445 -16.238 -18.953 1.00 0.00 C ATOM 583 CG LYS A 40 14.046 -16.174 -20.356 1.00 0.00 C ATOM 584 CD LYS A 40 13.018 -15.785 -21.415 1.00 0.00 C ATOM 585 CE LYS A 40 13.561 -14.762 -22.409 1.00 0.00 C ATOM 586 NZ LYS A 40 12.531 -14.426 -23.418 1.00 0.00 N ATOM 0 H LYS A 40 12.731 -18.664 -19.230 1.00 0.00 H new ATOM 0 HA LYS A 40 15.076 -17.431 -18.304 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.362 -16.332 -19.029 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.648 -15.303 -18.431 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.863 -15.453 -20.365 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.474 -17.144 -20.609 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.701 -16.678 -21.954 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.134 -15.377 -20.926 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.869 -13.860 -21.880 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.447 -15.160 -22.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.915 -13.729 -24.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.256 -15.286 -23.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.697 -14.026 -22.943 1.00 0.00 H new ATOM 600 N HIS A 41 12.416 -17.633 -16.344 1.00 0.00 N ATOM 601 CA HIS A 41 11.961 -17.493 -14.987 1.00 0.00 C ATOM 602 C HIS A 41 12.858 -18.326 -14.125 1.00 0.00 C ATOM 603 O HIS A 41 13.260 -17.915 -13.052 1.00 0.00 O ATOM 604 CB HIS A 41 10.544 -17.993 -14.789 1.00 0.00 C ATOM 605 CG HIS A 41 10.131 -18.058 -13.351 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.639 -17.083 -12.548 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.239 -19.255 -12.647 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.435 -17.668 -11.328 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.806 -18.957 -11.436 1.00 0.00 N flip ATOM 0 H HIS A 41 11.750 -18.077 -16.976 1.00 0.00 H new ATOM 0 HA HIS A 41 11.982 -16.434 -14.731 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.858 -17.339 -15.327 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.452 -18.985 -15.231 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.595 -20.208 -13.009 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.048 -17.185 -10.443 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.758 -19.628 -10.669 1.00 0.00 H new ATOM 617 N THR A 42 13.181 -19.534 -14.603 1.00 0.00 N ATOM 618 CA THR A 42 14.025 -20.421 -13.851 1.00 0.00 C ATOM 619 C THR A 42 15.365 -19.732 -13.631 1.00 0.00 C ATOM 620 O THR A 42 15.890 -19.728 -12.529 1.00 0.00 O ATOM 621 CB THR A 42 14.273 -21.730 -14.567 1.00 0.00 C ATOM 622 OG1 THR A 42 13.059 -22.473 -14.658 1.00 0.00 O ATOM 623 CG2 THR A 42 15.316 -22.520 -13.802 1.00 0.00 C ATOM 0 H THR A 42 12.865 -19.902 -15.501 1.00 0.00 H new ATOM 0 HA THR A 42 13.521 -20.646 -12.911 1.00 0.00 H new ATOM 0 HB THR A 42 14.634 -21.535 -15.577 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.408 -21.972 -15.193 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.502 -23.466 -14.311 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.242 -21.947 -13.752 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.956 -22.716 -12.792 1.00 0.00 H new ATOM 631 N ASP A 43 15.928 -19.138 -14.696 1.00 0.00 N ATOM 632 CA ASP A 43 17.222 -18.465 -14.568 1.00 0.00 C ATOM 633 C ASP A 43 17.022 -17.197 -13.751 1.00 0.00 C ATOM 634 O ASP A 43 17.903 -16.783 -13.001 1.00 0.00 O ATOM 635 CB ASP A 43 17.827 -18.057 -15.920 1.00 0.00 C ATOM 636 CG ASP A 43 18.301 -19.262 -16.720 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.432 -20.360 -16.115 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.537 -19.100 -17.946 1.00 0.00 O ATOM 0 H ASP A 43 15.518 -19.111 -15.629 1.00 0.00 H new ATOM 0 HA ASP A 43 17.906 -19.169 -14.094 1.00 0.00 H new ATOM 0 HB2 ASP A 43 17.084 -17.507 -16.498 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.665 -17.381 -15.753 1.00 0.00 H new ATOM 643 N CYS A 44 15.852 -16.569 -13.897 1.00 0.00 N ATOM 644 CA CYS A 44 15.571 -15.334 -13.167 1.00 0.00 C ATOM 645 C CYS A 44 15.502 -15.680 -11.727 1.00 0.00 C ATOM 646 O CYS A 44 15.950 -14.932 -10.872 1.00 0.00 O ATOM 647 CB CYS A 44 14.213 -14.689 -13.561 1.00 0.00 C ATOM 648 SG CYS A 44 14.020 -13.016 -12.850 1.00 0.00 S ATOM 0 H CYS A 44 15.097 -16.890 -14.503 1.00 0.00 H new ATOM 0 HA CYS A 44 16.358 -14.617 -13.403 1.00 0.00 H new ATOM 0 HB2 CYS A 44 14.140 -14.632 -14.647 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.396 -15.325 -13.219 1.00 0.00 H new ATOM 653 N VAL A 45 14.935 -16.831 -11.443 1.00 0.00 N ATOM 654 CA VAL A 45 14.793 -17.260 -10.094 1.00 0.00 C ATOM 655 C VAL A 45 16.127 -17.743 -9.613 1.00 0.00 C ATOM 656 O VAL A 45 16.507 -17.506 -8.497 1.00 0.00 O ATOM 657 CB VAL A 45 13.814 -18.389 -9.960 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.259 -19.291 -8.797 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.421 -17.792 -9.755 1.00 0.00 C ATOM 0 H VAL A 45 14.568 -17.480 -12.139 1.00 0.00 H new ATOM 0 HA VAL A 45 14.425 -16.418 -9.508 1.00 0.00 H new ATOM 0 HB VAL A 45 13.779 -19.010 -10.855 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.556 -20.117 -8.688 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.254 -19.686 -9.003 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.283 -18.710 -7.875 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.692 -18.596 -9.655 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.416 -17.183 -8.851 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.161 -17.171 -10.613 1.00 0.00 H new ATOM 669 N ASN A 46 16.844 -18.422 -10.466 1.00 0.00 N ATOM 670 CA ASN A 46 18.130 -18.955 -10.083 1.00 0.00 C ATOM 671 C ASN A 46 19.067 -17.816 -9.747 1.00 0.00 C ATOM 672 O ASN A 46 19.941 -17.958 -8.900 1.00 0.00 O ATOM 673 CB ASN A 46 18.769 -19.754 -11.189 1.00 0.00 C ATOM 674 CG ASN A 46 18.243 -21.173 -11.247 1.00 0.00 C ATOM 675 OD1 ASN A 46 17.994 -21.800 -10.224 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.068 -21.697 -12.479 1.00 0.00 N ATOM 0 H ASN A 46 16.565 -18.621 -11.427 1.00 0.00 H new ATOM 0 HA ASN A 46 17.961 -19.607 -9.226 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.586 -19.261 -12.144 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.849 -19.774 -11.043 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.716 -22.649 -12.583 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.287 -21.141 -13.306 1.00 0.00 H new ATOM 683 N THR A 47 18.906 -16.683 -10.407 1.00 0.00 N ATOM 684 CA THR A 47 19.801 -15.568 -10.147 1.00 0.00 C ATOM 685 C THR A 47 19.179 -14.676 -9.100 1.00 0.00 C ATOM 686 O THR A 47 19.848 -14.244 -8.162 1.00 0.00 O ATOM 687 CB THR A 47 20.062 -14.723 -11.369 1.00 0.00 C ATOM 688 OG1 THR A 47 20.638 -15.521 -12.400 1.00 0.00 O ATOM 689 CG2 THR A 47 21.013 -13.584 -10.987 1.00 0.00 C ATOM 0 H THR A 47 18.185 -16.511 -11.108 1.00 0.00 H new ATOM 0 HA THR A 47 20.749 -15.994 -9.819 1.00 0.00 H new ATOM 0 HB THR A 47 19.124 -14.308 -11.739 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.947 -16.091 -12.798 1.00 0.00 H new ATOM 0 HG21 THR A 47 21.210 -12.965 -11.863 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.556 -12.975 -10.207 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.951 -14.001 -10.619 1.00 0.00 H new ATOM 697 N GLY A 48 17.888 -14.388 -9.245 1.00 0.00 N ATOM 698 CA GLY A 48 17.227 -13.506 -8.305 1.00 0.00 C ATOM 699 C GLY A 48 17.070 -14.211 -6.968 1.00 0.00 C ATOM 700 O GLY A 48 17.248 -13.599 -5.916 1.00 0.00 O ATOM 0 H GLY A 48 17.294 -14.748 -9.992 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.807 -12.592 -8.179 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.250 -13.214 -8.690 1.00 0.00 H new ATOM 704 N CYS A 49 16.733 -15.519 -6.986 1.00 0.00 N ATOM 705 CA CYS A 49 16.529 -16.223 -5.727 1.00 0.00 C ATOM 706 C CYS A 49 16.923 -17.674 -5.920 1.00 0.00 C ATOM 707 O CYS A 49 16.084 -18.575 -5.919 1.00 0.00 O ATOM 708 CB CYS A 49 15.060 -16.188 -5.271 1.00 0.00 C ATOM 709 SG CYS A 49 13.935 -16.013 -6.690 1.00 0.00 S ATOM 0 H CYS A 49 16.603 -16.080 -7.828 1.00 0.00 H new ATOM 0 HA CYS A 49 17.135 -15.730 -4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.824 -17.102 -4.727 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.910 -15.358 -4.580 1.00 0.00 H new ATOM 714 N PRO A 50 18.212 -17.895 -6.080 1.00 0.00 N ATOM 715 CA PRO A 50 18.766 -19.241 -6.269 1.00 0.00 C ATOM 716 C PRO A 50 18.213 -20.233 -5.283 1.00 0.00 C ATOM 717 O PRO A 50 17.770 -21.326 -5.727 1.00 0.00 O ATOM 718 CB PRO A 50 20.293 -19.059 -6.051 1.00 0.00 C ATOM 719 CG PRO A 50 20.466 -17.603 -5.620 1.00 0.00 C ATOM 720 CD PRO A 50 19.235 -16.876 -6.108 1.00 0.00 C ATOM 721 OXT PRO A 50 18.223 -19.921 -4.059 1.00 0.00 O ATOM 0 HA PRO A 50 18.513 -19.639 -7.252 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.666 -19.742 -5.288 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.849 -19.268 -6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.562 -17.525 -4.537 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.370 -17.173 -6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.982 -16.035 -5.462 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.376 -16.476 -7.112 1.00 0.00 H new TER 729 PRO A 50