USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 217 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -4.82! C(o=-4.8!,f=-4.5!) USER MOD Single : A 8 HIS : no HE2:sc= -9.33! C(o=-9.3!,f=-12!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.658 USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= -0.0173 (180deg=-0.379) USER MOD Single : A 12 SER OG : rot -23:sc= 1.24 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.113 K(o=-0.11,f=-1.7!) USER MOD Single : A 23 SER OG : rot -69:sc= 0.61 USER MOD Single : A 27 HIS : no HD1:sc= -0.366 K(o=-0.37,f=-1.2) USER MOD Single : A 31 ASN : amide:sc= -0.063 X(o=-0.063,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.445 7.028 -13.415 1.00 0.00 N ATOM 2 CA LYS A 1 5.293 7.757 -12.159 1.00 0.00 C ATOM 3 C LYS A 1 4.713 6.869 -11.085 1.00 0.00 C ATOM 4 O LYS A 1 3.515 6.906 -10.784 1.00 0.00 O ATOM 5 CB LYS A 1 4.398 9.006 -12.392 1.00 0.00 C ATOM 6 CG LYS A 1 5.181 10.342 -12.352 1.00 0.00 C ATOM 7 CD LYS A 1 4.414 11.557 -12.881 1.00 0.00 C ATOM 8 CE LYS A 1 3.102 11.089 -13.524 1.00 0.00 C ATOM 9 NZ LYS A 1 2.973 11.688 -14.865 1.00 0.00 N ATOM 0 H1 LYS A 1 5.845 7.660 -14.137 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.082 6.219 -13.272 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.516 6.685 -13.732 1.00 0.00 H new ATOM 0 HA LYS A 1 6.275 8.083 -11.816 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.902 8.913 -13.358 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.616 9.029 -11.633 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.480 10.540 -11.323 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.096 10.227 -12.933 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.206 12.252 -12.068 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.019 12.093 -13.612 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.087 10.002 -13.596 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.255 11.378 -12.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.084 11.372 -15.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.969 12.725 -14.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.775 11.391 -15.457 1.00 0.00 H new ATOM 25 N TYR A 2 5.559 6.057 -10.478 1.00 0.00 N ATOM 26 CA TYR A 2 5.141 5.186 -9.383 1.00 0.00 C ATOM 27 C TYR A 2 4.963 5.972 -8.106 1.00 0.00 C ATOM 28 O TYR A 2 5.370 7.132 -7.990 1.00 0.00 O ATOM 29 CB TYR A 2 6.195 4.072 -9.120 1.00 0.00 C ATOM 30 CG TYR A 2 5.738 2.878 -8.273 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.740 2.025 -8.756 1.00 0.00 C ATOM 32 CD2 TYR A 2 6.301 2.637 -7.017 1.00 0.00 C ATOM 33 CE1 TYR A 2 4.307 0.948 -7.989 1.00 0.00 C ATOM 34 CE2 TYR A 2 5.866 1.558 -6.251 1.00 0.00 C ATOM 35 CZ TYR A 2 4.870 0.716 -6.737 1.00 0.00 C ATOM 36 OH TYR A 2 4.448 -0.343 -5.984 1.00 0.00 O ATOM 0 H TYR A 2 6.546 5.979 -10.723 1.00 0.00 H new ATOM 0 HA TYR A 2 4.193 4.737 -9.680 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.539 3.694 -10.083 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.056 4.527 -8.630 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.304 2.203 -9.728 1.00 0.00 H new ATOM 0 HD2 TYR A 2 7.075 3.289 -6.639 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.535 0.293 -8.364 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.302 1.375 -5.280 1.00 0.00 H new ATOM 0 HH TYR A 2 4.944 -0.362 -5.139 1.00 0.00 H new ATOM 46 N TYR A 3 4.358 5.341 -7.118 1.00 0.00 N ATOM 47 CA TYR A 3 4.012 6.011 -5.865 1.00 0.00 C ATOM 48 C TYR A 3 4.128 5.058 -4.698 1.00 0.00 C ATOM 49 O TYR A 3 4.685 3.957 -4.819 1.00 0.00 O ATOM 50 CB TYR A 3 2.557 6.566 -5.935 1.00 0.00 C ATOM 51 CG TYR A 3 2.324 7.708 -6.938 1.00 0.00 C ATOM 52 CD1 TYR A 3 3.159 8.829 -6.904 1.00 0.00 C ATOM 53 CD2 TYR A 3 1.301 7.637 -7.887 1.00 0.00 C ATOM 54 CE1 TYR A 3 2.948 9.886 -7.784 1.00 0.00 C ATOM 55 CE2 TYR A 3 1.093 8.696 -8.768 1.00 0.00 C ATOM 56 CZ TYR A 3 1.914 9.819 -8.715 1.00 0.00 C ATOM 57 OH TYR A 3 1.705 10.856 -9.579 1.00 0.00 O ATOM 0 H TYR A 3 4.091 4.357 -7.154 1.00 0.00 H new ATOM 0 HA TYR A 3 4.710 6.836 -5.719 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.887 5.744 -6.187 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.274 6.916 -4.942 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.970 8.875 -6.193 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.671 6.761 -7.938 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.585 10.757 -7.745 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.294 8.646 -9.493 1.00 0.00 H new ATOM 0 HH TYR A 3 0.946 10.648 -10.162 1.00 0.00 H new ATOM 67 N GLY A 4 3.638 5.460 -3.540 1.00 0.00 N ATOM 68 CA GLY A 4 3.596 4.593 -2.368 1.00 0.00 C ATOM 69 C GLY A 4 2.852 3.302 -2.615 1.00 0.00 C ATOM 70 O GLY A 4 2.489 2.939 -3.736 1.00 0.00 O ATOM 0 H GLY A 4 3.258 6.393 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.615 4.365 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.122 5.127 -1.545 1.00 0.00 H new ATOM 74 N ASN A 5 2.597 2.582 -1.534 1.00 0.00 N ATOM 75 CA ASN A 5 2.007 1.247 -1.572 1.00 0.00 C ATOM 76 C ASN A 5 0.807 1.162 -2.489 1.00 0.00 C ATOM 77 O ASN A 5 -0.168 1.909 -2.369 1.00 0.00 O ATOM 78 CB ASN A 5 1.600 0.826 -0.125 1.00 0.00 C ATOM 79 CG ASN A 5 2.735 0.533 0.862 1.00 0.00 C ATOM 80 OD1 ASN A 5 2.977 1.263 1.813 1.00 0.00 O ATOM 81 ND2 ASN A 5 3.468 -0.532 0.681 1.00 0.00 N ATOM 0 H ASN A 5 2.796 2.911 -0.589 1.00 0.00 H new ATOM 0 HA ASN A 5 2.758 0.567 -1.973 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.981 1.618 0.296 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.974 -0.064 -0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.228 -0.744 1.327 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.281 -1.152 -0.107 1.00 0.00 H new ATOM 88 N GLY A 6 0.861 0.226 -3.419 1.00 0.00 N ATOM 89 CA GLY A 6 -0.254 -0.095 -4.301 1.00 0.00 C ATOM 90 C GLY A 6 -0.901 1.116 -4.924 1.00 0.00 C ATOM 91 O GLY A 6 -2.134 1.210 -5.028 1.00 0.00 O ATOM 0 H GLY A 6 1.691 -0.342 -3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.099 -0.755 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.005 -0.647 -3.736 1.00 0.00 H new ATOM 95 N VAL A 7 -0.100 2.075 -5.344 1.00 0.00 N ATOM 96 CA VAL A 7 -0.611 3.263 -6.029 1.00 0.00 C ATOM 97 C VAL A 7 0.121 3.508 -7.327 1.00 0.00 C ATOM 98 O VAL A 7 1.353 3.591 -7.374 1.00 0.00 O ATOM 99 CB VAL A 7 -0.481 4.506 -5.060 1.00 0.00 C ATOM 100 CG1 VAL A 7 -0.491 5.917 -5.705 1.00 0.00 C ATOM 101 CG2 VAL A 7 -1.569 4.556 -3.958 1.00 0.00 C ATOM 0 H VAL A 7 0.913 2.061 -5.226 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.660 3.107 -6.282 1.00 0.00 H new ATOM 0 HB VAL A 7 0.514 4.310 -4.661 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.395 6.674 -4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.343 6.005 -6.401 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.428 6.065 -6.241 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.414 5.436 -3.333 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.554 4.609 -4.421 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.505 3.658 -3.343 1.00 0.00 H new ATOM 111 N HIS A 8 -0.625 3.632 -8.410 1.00 0.00 N ATOM 112 CA HIS A 8 -0.038 3.883 -9.724 1.00 0.00 C ATOM 113 C HIS A 8 -0.955 4.722 -10.585 1.00 0.00 C ATOM 114 O HIS A 8 -1.914 4.230 -11.186 1.00 0.00 O ATOM 115 CB HIS A 8 0.184 2.507 -10.375 1.00 0.00 C ATOM 116 CG HIS A 8 0.512 1.424 -9.389 1.00 0.00 C ATOM 117 ND1 HIS A 8 -0.325 0.959 -8.378 1.00 0.00 N ATOM 118 CD2 HIS A 8 1.727 0.752 -9.392 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.470 0.018 -7.835 1.00 0.00 C ATOM 120 NE2 HIS A 8 1.705 -0.168 -8.376 1.00 0.00 N ATOM 0 H HIS A 8 -1.643 3.563 -8.410 1.00 0.00 H new ATOM 0 HA HIS A 8 0.896 4.436 -9.623 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -0.713 2.226 -10.926 1.00 0.00 H new ATOM 0 HB3 HIS A 8 0.993 2.584 -11.101 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -1.269 1.248 -8.122 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.546 0.924 -10.075 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.137 -0.572 -6.994 1.00 0.00 H new ATOM 129 N CYS A 9 -0.662 6.006 -10.668 1.00 0.00 N ATOM 130 CA CYS A 9 -1.375 6.923 -11.553 1.00 0.00 C ATOM 131 C CYS A 9 -0.593 7.153 -12.825 1.00 0.00 C ATOM 132 O CYS A 9 0.565 7.610 -12.783 1.00 0.00 O ATOM 133 CB CYS A 9 -1.644 8.237 -10.792 1.00 0.00 C ATOM 134 SG CYS A 9 -2.232 7.913 -9.115 1.00 0.00 S ATOM 0 H CYS A 9 0.079 6.449 -10.124 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.331 6.490 -11.849 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.730 8.830 -10.751 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.384 8.828 -11.332 1.00 0.00 H new ATOM 139 N THR A 10 -1.172 6.844 -13.972 1.00 0.00 N ATOM 140 CA THR A 10 -0.511 7.112 -15.252 1.00 0.00 C ATOM 141 C THR A 10 -1.458 6.975 -16.422 1.00 0.00 C ATOM 142 O THR A 10 -1.350 6.083 -17.274 1.00 0.00 O ATOM 143 CB THR A 10 0.737 6.176 -15.419 1.00 0.00 C ATOM 144 OG1 THR A 10 0.889 5.330 -14.285 1.00 0.00 O ATOM 145 CG2 THR A 10 2.106 6.883 -15.554 1.00 0.00 C ATOM 0 H THR A 10 -2.092 6.410 -14.051 1.00 0.00 H new ATOM 0 HA THR A 10 -0.175 8.149 -15.244 1.00 0.00 H new ATOM 0 HB THR A 10 0.513 5.653 -16.349 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.672 4.753 -14.410 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.892 6.136 -15.664 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.096 7.531 -16.431 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.296 7.481 -14.663 1.00 0.00 H new ATOM 153 N LYS A 11 -2.436 7.863 -16.485 1.00 0.00 N ATOM 154 CA LYS A 11 -3.338 7.939 -17.635 1.00 0.00 C ATOM 155 C LYS A 11 -4.313 9.085 -17.500 1.00 0.00 C ATOM 156 O LYS A 11 -5.433 9.096 -18.018 1.00 0.00 O ATOM 157 CB LYS A 11 -4.050 6.558 -17.772 1.00 0.00 C ATOM 158 CG LYS A 11 -5.558 6.542 -17.427 1.00 0.00 C ATOM 159 CD LYS A 11 -6.398 5.571 -18.261 1.00 0.00 C ATOM 160 CE LYS A 11 -5.672 4.221 -18.348 1.00 0.00 C ATOM 161 NZ LYS A 11 -5.178 4.013 -19.721 1.00 0.00 N ATOM 0 H LYS A 11 -2.631 8.546 -15.753 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.776 8.146 -18.546 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.927 6.207 -18.797 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.541 5.842 -17.126 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.672 6.287 -16.374 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.956 7.548 -17.556 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.381 5.440 -17.808 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.559 5.976 -19.260 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.840 4.198 -17.644 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.349 3.414 -18.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.296 3.462 -19.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.892 3.496 -20.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.997 4.934 -20.168 1.00 0.00 H new ATOM 175 N SER A 12 -3.870 10.129 -16.811 1.00 0.00 N ATOM 176 CA SER A 12 -4.713 11.267 -16.443 1.00 0.00 C ATOM 177 C SER A 12 -5.871 10.788 -15.591 1.00 0.00 C ATOM 178 O SER A 12 -7.051 11.052 -15.830 1.00 0.00 O ATOM 179 CB SER A 12 -5.184 12.090 -17.675 1.00 0.00 C ATOM 180 OG SER A 12 -6.268 11.534 -18.418 1.00 0.00 O ATOM 0 H SER A 12 -2.906 10.213 -16.487 1.00 0.00 H new ATOM 0 HA SER A 12 -4.111 11.958 -15.853 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.474 13.084 -17.334 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.336 12.219 -18.348 1.00 0.00 H new ATOM 0 HG SER A 12 -6.313 10.568 -18.258 1.00 0.00 H new ATOM 186 N GLY A 13 -5.520 10.042 -14.557 1.00 0.00 N ATOM 187 CA GLY A 13 -6.475 9.372 -13.679 1.00 0.00 C ATOM 188 C GLY A 13 -5.825 8.163 -13.037 1.00 0.00 C ATOM 189 O GLY A 13 -5.280 7.288 -13.719 1.00 0.00 O ATOM 0 H GLY A 13 -4.547 9.880 -14.296 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.820 10.062 -12.909 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.352 9.065 -14.248 1.00 0.00 H new ATOM 193 N CYS A 14 -5.857 8.099 -11.719 1.00 0.00 N ATOM 194 CA CYS A 14 -5.148 7.056 -10.983 1.00 0.00 C ATOM 195 C CYS A 14 -5.702 5.680 -11.283 1.00 0.00 C ATOM 196 O CYS A 14 -6.721 5.500 -11.953 1.00 0.00 O ATOM 197 CB CYS A 14 -5.211 7.388 -9.478 1.00 0.00 C ATOM 198 SG CYS A 14 -4.099 8.749 -9.062 1.00 0.00 S ATOM 0 H CYS A 14 -6.367 8.757 -11.130 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.106 7.032 -11.302 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.232 7.653 -9.204 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.943 6.506 -8.897 1.00 0.00 H new ATOM 203 N SER A 15 -5.022 4.674 -10.762 1.00 0.00 N ATOM 204 CA SER A 15 -5.463 3.285 -10.843 1.00 0.00 C ATOM 205 C SER A 15 -4.917 2.485 -9.682 1.00 0.00 C ATOM 206 O SER A 15 -4.359 1.396 -9.837 1.00 0.00 O ATOM 207 CB SER A 15 -5.073 2.659 -12.205 1.00 0.00 C ATOM 208 OG SER A 15 -6.100 1.822 -12.748 1.00 0.00 O ATOM 0 H SER A 15 -4.139 4.795 -10.265 1.00 0.00 H new ATOM 0 HA SER A 15 -6.551 3.263 -10.776 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.848 3.456 -12.914 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.161 2.074 -12.083 1.00 0.00 H new ATOM 0 HG SER A 15 -5.803 1.455 -13.607 1.00 0.00 H new ATOM 214 N VAL A 16 -5.066 3.037 -8.490 1.00 0.00 N ATOM 215 CA VAL A 16 -4.491 2.461 -7.279 1.00 0.00 C ATOM 216 C VAL A 16 -4.867 1.007 -7.121 1.00 0.00 C ATOM 217 O VAL A 16 -6.043 0.637 -7.073 1.00 0.00 O ATOM 218 CB VAL A 16 -4.955 3.293 -6.016 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.725 2.568 -4.668 1.00 0.00 C ATOM 220 CG2 VAL A 16 -4.313 4.698 -5.842 1.00 0.00 C ATOM 0 H VAL A 16 -5.589 3.898 -8.331 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.405 2.510 -7.364 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.015 3.405 -6.245 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.068 3.202 -3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.282 1.631 -4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.662 2.359 -4.544 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.709 5.170 -4.943 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.232 4.595 -5.752 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.548 5.315 -6.709 1.00 0.00 H new ATOM 230 N ASN A 17 -3.861 0.157 -7.026 1.00 0.00 N ATOM 231 CA ASN A 17 -4.072 -1.261 -6.742 1.00 0.00 C ATOM 232 C ASN A 17 -4.462 -1.457 -5.294 1.00 0.00 C ATOM 233 O ASN A 17 -3.624 -1.607 -4.401 1.00 0.00 O ATOM 234 CB ASN A 17 -2.782 -2.060 -7.087 1.00 0.00 C ATOM 235 CG ASN A 17 -2.891 -3.107 -8.201 1.00 0.00 C ATOM 236 OD1 ASN A 17 -3.951 -3.367 -8.750 1.00 0.00 O ATOM 237 ND2 ASN A 17 -1.810 -3.732 -8.584 1.00 0.00 N ATOM 0 H ASN A 17 -2.882 0.421 -7.141 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.889 -1.634 -7.360 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.006 -1.347 -7.366 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.442 -2.563 -6.181 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.859 -4.425 -9.331 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.917 -3.527 -8.136 1.00 0.00 H new ATOM 244 N TRP A 18 -5.757 -1.445 -5.044 1.00 0.00 N ATOM 245 CA TRP A 18 -6.302 -1.483 -3.689 1.00 0.00 C ATOM 246 C TRP A 18 -5.912 -2.719 -2.915 1.00 0.00 C ATOM 247 O TRP A 18 -6.109 -2.782 -1.684 1.00 0.00 O ATOM 248 CB TRP A 18 -7.858 -1.405 -3.784 1.00 0.00 C ATOM 249 CG TRP A 18 -8.400 0.030 -3.771 1.00 0.00 C ATOM 250 CD1 TRP A 18 -9.094 0.662 -4.823 1.00 0.00 C ATOM 251 CD2 TRP A 18 -8.228 0.992 -2.797 1.00 0.00 C ATOM 252 NE1 TRP A 18 -9.372 2.010 -4.524 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.823 2.191 -3.263 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.570 0.951 -1.540 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -8.780 3.355 -2.465 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -7.531 2.117 -0.776 1.00 0.00 C ATOM 257 CH2 TRP A 18 -8.159 3.292 -1.215 1.00 0.00 C ATOM 0 H TRP A 18 -6.469 -1.409 -5.774 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.885 -0.635 -3.146 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.184 -1.900 -4.699 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.293 -1.957 -2.951 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.377 0.173 -5.744 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.863 2.694 -5.100 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.111 0.040 -1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.219 4.278 -2.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.009 2.115 0.169 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.163 4.163 -0.576 1.00 0.00 H new ATOM 268 N GLY A 19 -5.374 -3.725 -3.574 1.00 0.00 N ATOM 269 CA GLY A 19 -4.994 -4.968 -2.901 1.00 0.00 C ATOM 270 C GLY A 19 -3.652 -4.830 -2.226 1.00 0.00 C ATOM 271 O GLY A 19 -3.488 -5.106 -1.033 1.00 0.00 O ATOM 0 H GLY A 19 -5.187 -3.714 -4.577 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.751 -5.232 -2.162 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.959 -5.782 -3.625 1.00 0.00 H new ATOM 275 N GLU A 20 -2.664 -4.383 -2.980 1.00 0.00 N ATOM 276 CA GLU A 20 -1.326 -4.152 -2.430 1.00 0.00 C ATOM 277 C GLU A 20 -1.310 -3.089 -1.351 1.00 0.00 C ATOM 278 O GLU A 20 -0.451 -3.070 -0.466 1.00 0.00 O ATOM 279 CB GLU A 20 -0.382 -3.766 -3.603 1.00 0.00 C ATOM 280 CG GLU A 20 0.561 -4.879 -4.166 1.00 0.00 C ATOM 281 CD GLU A 20 0.116 -6.339 -4.051 1.00 0.00 C ATOM 282 OE1 GLU A 20 -0.436 -6.941 -4.963 1.00 0.00 O ATOM 283 OE2 GLU A 20 0.391 -6.903 -2.843 1.00 0.00 O ATOM 0 H GLU A 20 -2.755 -4.171 -3.974 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.985 -5.068 -1.947 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.998 -3.400 -4.424 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.239 -2.933 -3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.732 -4.666 -5.221 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.523 -4.785 -3.662 1.00 0.00 H new ATOM 291 N ALA A 21 -2.281 -2.197 -1.410 1.00 0.00 N ATOM 292 CA ALA A 21 -2.344 -1.050 -0.509 1.00 0.00 C ATOM 293 C ALA A 21 -3.055 -1.405 0.775 1.00 0.00 C ATOM 294 O ALA A 21 -2.752 -0.880 1.853 1.00 0.00 O ATOM 295 CB ALA A 21 -3.026 0.101 -1.268 1.00 0.00 C ATOM 0 H ALA A 21 -3.049 -2.242 -2.080 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.344 -0.737 -0.210 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.089 0.976 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.443 0.347 -2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.029 -0.204 -1.566 1.00 0.00 H new ATOM 301 N PHE A 22 -4.020 -2.301 0.686 1.00 0.00 N ATOM 302 CA PHE A 22 -4.745 -2.775 1.861 1.00 0.00 C ATOM 303 C PHE A 22 -3.854 -3.619 2.742 1.00 0.00 C ATOM 304 O PHE A 22 -3.880 -3.533 3.973 1.00 0.00 O ATOM 305 CB PHE A 22 -5.975 -3.628 1.422 1.00 0.00 C ATOM 306 CG PHE A 22 -6.764 -4.323 2.542 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.241 -5.438 3.202 1.00 0.00 C ATOM 308 CD2 PHE A 22 -8.049 -3.871 2.864 1.00 0.00 C ATOM 309 CE1 PHE A 22 -6.992 -6.086 4.180 1.00 0.00 C ATOM 310 CE2 PHE A 22 -8.793 -4.513 3.847 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.265 -5.621 4.505 1.00 0.00 C ATOM 0 H PHE A 22 -4.325 -2.721 -0.192 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.078 -1.903 2.423 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.660 -2.981 0.873 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.629 -4.391 0.725 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.253 -5.798 2.954 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.464 -3.019 2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.587 -6.950 4.687 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -9.779 -4.153 4.100 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.843 -6.121 5.268 1.00 0.00 H new ATOM 321 N SER A 23 -3.039 -4.446 2.115 1.00 0.00 N ATOM 322 CA SER A 23 -2.074 -5.274 2.833 1.00 0.00 C ATOM 323 C SER A 23 -0.901 -4.450 3.307 1.00 0.00 C ATOM 324 O SER A 23 -0.284 -4.725 4.340 1.00 0.00 O ATOM 325 CB SER A 23 -1.615 -6.469 1.960 1.00 0.00 C ATOM 326 OG SER A 23 -1.439 -6.117 0.583 1.00 0.00 O ATOM 0 H SER A 23 -3.022 -4.566 1.102 1.00 0.00 H new ATOM 0 HA SER A 23 -2.566 -5.681 3.717 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.676 -6.860 2.353 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.350 -7.270 2.034 1.00 0.00 H new ATOM 0 HG SER A 23 -2.312 -5.926 0.180 1.00 0.00 H new ATOM 332 N ALA A 24 -0.571 -3.419 2.551 1.00 0.00 N ATOM 333 CA ALA A 24 0.484 -2.485 2.938 1.00 0.00 C ATOM 334 C ALA A 24 0.090 -1.700 4.166 1.00 0.00 C ATOM 335 O ALA A 24 0.901 -1.439 5.062 1.00 0.00 O ATOM 336 CB ALA A 24 0.780 -1.586 1.726 1.00 0.00 C ATOM 0 H ALA A 24 -1.018 -3.202 1.660 1.00 0.00 H new ATOM 0 HA ALA A 24 1.393 -3.020 3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.566 -0.876 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.107 -2.201 0.888 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.123 -1.043 1.447 1.00 0.00 H new ATOM 342 N GLY A 25 -1.168 -1.307 4.231 1.00 0.00 N ATOM 343 CA GLY A 25 -1.671 -0.516 5.353 1.00 0.00 C ATOM 344 C GLY A 25 -1.792 -1.363 6.597 1.00 0.00 C ATOM 345 O GLY A 25 -1.582 -0.904 7.723 1.00 0.00 O ATOM 0 H GLY A 25 -1.868 -1.520 3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.000 0.322 5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.644 -0.094 5.099 1.00 0.00 H new ATOM 349 N VAL A 26 -2.148 -2.620 6.410 1.00 0.00 N ATOM 350 CA VAL A 26 -2.179 -3.585 7.506 1.00 0.00 C ATOM 351 C VAL A 26 -0.785 -3.813 8.046 1.00 0.00 C ATOM 352 O VAL A 26 -0.495 -3.677 9.236 1.00 0.00 O ATOM 353 CB VAL A 26 -2.809 -4.944 7.002 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.875 -6.110 8.024 1.00 0.00 C ATOM 355 CG2 VAL A 26 -4.247 -4.803 6.448 1.00 0.00 C ATOM 0 H VAL A 26 -2.422 -3.004 5.506 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.796 -3.189 8.313 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.089 -5.195 6.223 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.328 -6.982 7.552 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.868 -6.360 8.357 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.476 -5.808 8.882 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.609 -5.778 6.123 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.901 -4.415 7.229 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.245 -4.116 5.602 1.00 0.00 H new ATOM 365 N HIS A 27 0.106 -4.187 7.138 1.00 0.00 N ATOM 366 CA HIS A 27 1.524 -4.339 7.444 1.00 0.00 C ATOM 367 C HIS A 27 2.044 -3.155 8.224 1.00 0.00 C ATOM 368 O HIS A 27 2.823 -3.299 9.175 1.00 0.00 O ATOM 369 CB HIS A 27 2.249 -4.446 6.091 1.00 0.00 C ATOM 370 CG HIS A 27 2.222 -5.842 5.541 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.160 -6.738 5.644 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.291 -6.398 4.852 1.00 0.00 C ATOM 373 CE1 HIS A 27 1.686 -7.793 4.993 1.00 0.00 C ATOM 374 NE2 HIS A 27 2.945 -7.674 4.491 1.00 0.00 N ATOM 0 H HIS A 27 -0.133 -4.394 6.168 1.00 0.00 H new ATOM 0 HA HIS A 27 1.693 -5.221 8.061 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.783 -3.767 5.377 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.284 -4.124 6.209 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.231 -5.911 4.638 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.124 -8.708 4.873 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.494 -8.362 3.975 1.00 0.00 H new ATOM 383 N ARG A 28 1.619 -1.962 7.852 1.00 0.00 N ATOM 384 CA ARG A 28 1.995 -0.751 8.581 1.00 0.00 C ATOM 385 C ARG A 28 1.361 -0.727 9.951 1.00 0.00 C ATOM 386 O ARG A 28 1.985 -0.368 10.954 1.00 0.00 O ATOM 387 CB ARG A 28 1.584 0.491 7.744 1.00 0.00 C ATOM 388 CG ARG A 28 2.747 1.456 7.394 1.00 0.00 C ATOM 389 CD ARG A 28 2.374 2.456 6.291 1.00 0.00 C ATOM 390 NE ARG A 28 3.580 2.704 5.461 1.00 0.00 N ATOM 391 CZ ARG A 28 3.918 3.862 4.910 1.00 0.00 C ATOM 392 NH1 ARG A 28 3.225 4.956 5.018 1.00 0.00 N ATOM 393 NH2 ARG A 28 5.005 3.898 4.224 1.00 0.00 N ATOM 0 H ARG A 28 1.012 -1.799 7.049 1.00 0.00 H new ATOM 0 HA ARG A 28 3.075 -0.737 8.730 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.123 0.150 6.817 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.823 1.046 8.293 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.043 2.002 8.290 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.612 0.875 7.075 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.565 2.060 5.677 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.016 3.388 6.728 1.00 0.00 H new ATOM 0 HE ARG A 28 4.204 1.913 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.358 4.960 5.555 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.548 5.811 4.566 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.571 3.056 4.120 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.301 4.769 3.783 1.00 0.00 H new ATOM 407 N LEU A 29 0.104 -1.124 10.014 1.00 0.00 N ATOM 408 CA LEU A 29 -0.610 -1.245 11.283 1.00 0.00 C ATOM 409 C LEU A 29 0.138 -2.143 12.239 1.00 0.00 C ATOM 410 O LEU A 29 0.120 -1.952 13.461 1.00 0.00 O ATOM 411 CB LEU A 29 -2.061 -1.752 11.042 1.00 0.00 C ATOM 412 CG LEU A 29 -2.523 -3.071 11.716 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.474 -2.938 13.244 1.00 0.00 C ATOM 414 CD2 LEU A 29 -3.941 -3.489 11.284 1.00 0.00 C ATOM 0 H LEU A 29 -0.453 -1.372 9.196 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.671 -0.258 11.743 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.742 -0.964 11.363 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.193 -1.869 9.966 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.833 -3.848 11.388 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.801 -3.872 13.701 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.453 -2.718 13.558 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.133 -2.129 13.560 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.215 -4.418 11.785 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.650 -2.707 11.557 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.963 -3.638 10.205 1.00 0.00 H new ATOM 426 N ALA A 30 0.827 -3.133 11.702 1.00 0.00 N ATOM 427 CA ALA A 30 1.614 -4.054 12.517 1.00 0.00 C ATOM 428 C ALA A 30 2.982 -4.287 11.914 1.00 0.00 C ATOM 429 O ALA A 30 3.406 -5.411 11.640 1.00 0.00 O ATOM 430 CB ALA A 30 0.803 -5.351 12.668 1.00 0.00 C ATOM 0 H ALA A 30 0.860 -3.324 10.701 1.00 0.00 H new ATOM 0 HA ALA A 30 1.801 -3.632 13.504 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.364 -6.063 13.273 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.147 -5.131 13.154 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.616 -5.780 11.684 1.00 0.00 H new ATOM 436 N ASN A 31 3.699 -3.193 11.712 1.00 0.00 N ATOM 437 CA ASN A 31 5.018 -3.222 11.090 1.00 0.00 C ATOM 438 C ASN A 31 5.945 -4.167 11.817 1.00 0.00 C ATOM 439 O ASN A 31 6.601 -5.026 11.217 1.00 0.00 O ATOM 440 CB ASN A 31 5.608 -1.781 11.062 1.00 0.00 C ATOM 441 CG ASN A 31 6.925 -1.554 11.809 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.970 -2.089 11.468 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.932 -0.760 12.846 1.00 0.00 N ATOM 0 H ASN A 31 3.385 -2.259 11.974 1.00 0.00 H new ATOM 0 HA ASN A 31 4.917 -3.589 10.069 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.756 -1.496 10.020 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.863 -1.102 11.476 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.800 -0.595 13.356 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.070 -0.305 13.145 1.00 0.00 H new