USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 4 THR OG1 : rot -22:sc= 0.0765! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 30:sc= -0.816 USER MOD Single : A 19 TYR OH : rot 74:sc= 0.563 USER MOD Single : A 21 SER OG : rot -42:sc= 0.717 USER MOD ----------------------------------------------------------------- ATOM 41 N THR A 4 -13.161 0.064 5.032 1.00 0.00 N ATOM 42 CA THR A 4 -11.857 -0.150 5.722 1.00 0.00 C ATOM 43 C THR A 4 -10.921 -0.934 4.800 1.00 0.00 C ATOM 44 O THR A 4 -9.731 -1.020 5.034 1.00 0.00 O ATOM 45 CB THR A 4 -12.086 -0.942 7.012 1.00 0.00 C ATOM 46 OG1 THR A 4 -10.833 -1.348 7.545 1.00 0.00 O ATOM 47 CG2 THR A 4 -12.939 -2.175 6.712 1.00 0.00 C ATOM 0 HA THR A 4 -11.408 0.813 5.964 1.00 0.00 H new ATOM 0 HB THR A 4 -12.603 -0.314 7.737 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.161 -1.355 6.832 1.00 0.00 H new ATOM 0 HG21 THR A 4 -13.101 -2.738 7.631 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.900 -1.862 6.304 1.00 0.00 H new ATOM 0 HG23 THR A 4 -12.425 -2.805 5.987 1.00 0.00 H new ATOM 55 N ILE A 5 -11.448 -1.503 3.750 1.00 0.00 N ATOM 56 CA ILE A 5 -10.589 -2.278 2.813 1.00 0.00 C ATOM 57 C ILE A 5 -10.240 -1.404 1.606 1.00 0.00 C ATOM 58 O ILE A 5 -9.298 -1.667 0.887 1.00 0.00 O ATOM 59 CB ILE A 5 -11.345 -3.521 2.338 1.00 0.00 C ATOM 60 CG1 ILE A 5 -11.877 -4.288 3.551 1.00 0.00 C ATOM 61 CG2 ILE A 5 -10.398 -4.422 1.543 1.00 0.00 C ATOM 62 CD1 ILE A 5 -12.606 -5.547 3.078 1.00 0.00 C ATOM 0 H ILE A 5 -12.436 -1.464 3.501 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.674 -2.581 3.323 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.178 -3.219 1.703 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.055 -4.558 4.213 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.555 -3.657 4.126 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.936 -5.307 1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.017 -3.877 0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.565 -4.724 2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.985 -6.094 3.941 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.438 -5.265 2.433 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.915 -6.181 2.522 1.00 0.00 H new ATOM 74 N LYS A 6 -10.997 -0.364 1.380 1.00 0.00 N ATOM 75 CA LYS A 6 -10.712 0.528 0.222 1.00 0.00 C ATOM 76 C LYS A 6 -10.009 1.794 0.712 1.00 0.00 C ATOM 77 O LYS A 6 -9.975 2.800 0.032 1.00 0.00 O ATOM 78 CB LYS A 6 -12.030 0.910 -0.458 1.00 0.00 C ATOM 79 CG LYS A 6 -12.025 0.410 -1.902 1.00 0.00 C ATOM 80 CD LYS A 6 -13.298 0.884 -2.607 1.00 0.00 C ATOM 81 CE LYS A 6 -12.982 2.114 -3.460 1.00 0.00 C ATOM 82 NZ LYS A 6 -14.292 2.529 -4.035 1.00 0.00 N ATOM 0 H LYS A 6 -11.800 -0.095 1.948 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.069 0.008 -0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.870 0.477 0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.161 1.992 -0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.145 0.784 -2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.969 -0.678 -1.922 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.698 0.087 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.065 1.126 -1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.545 2.911 -2.858 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.264 1.877 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.158 3.369 -4.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.681 1.753 -4.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.953 2.755 -3.265 1.00 0.00 H new ATOM 96 N GLU A 7 -9.445 1.756 1.889 1.00 0.00 N ATOM 97 CA GLU A 7 -8.745 2.961 2.420 1.00 0.00 C ATOM 98 C GLU A 7 -7.425 2.542 3.069 1.00 0.00 C ATOM 99 O GLU A 7 -6.418 3.207 2.934 1.00 0.00 O ATOM 100 CB GLU A 7 -9.632 3.646 3.462 1.00 0.00 C ATOM 101 CG GLU A 7 -8.915 4.881 4.013 1.00 0.00 C ATOM 102 CD GLU A 7 -8.740 4.739 5.526 1.00 0.00 C ATOM 103 OE1 GLU A 7 -9.483 3.972 6.118 1.00 0.00 O ATOM 104 OE2 GLU A 7 -7.868 5.397 6.067 1.00 0.00 O ATOM 0 H GLU A 7 -9.439 0.943 2.505 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.542 3.653 1.603 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.582 3.935 3.013 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.860 2.953 4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.943 4.994 3.533 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.489 5.779 3.786 1.00 0.00 H new ATOM 111 N ASN A 8 -7.423 1.444 3.774 1.00 0.00 N ATOM 112 CA ASN A 8 -6.167 0.985 4.434 1.00 0.00 C ATOM 113 C ASN A 8 -5.450 -0.016 3.527 1.00 0.00 C ATOM 114 O ASN A 8 -4.283 0.135 3.221 1.00 0.00 O ATOM 115 CB ASN A 8 -6.507 0.313 5.765 1.00 0.00 C ATOM 116 CG ASN A 8 -5.216 0.014 6.530 1.00 0.00 C ATOM 117 OD1 ASN A 8 -4.712 -1.091 6.486 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.654 0.960 7.231 1.00 0.00 N ATOM 0 H ASN A 8 -8.235 0.845 3.922 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.518 1.842 4.614 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.152 0.962 6.358 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.059 -0.610 5.588 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.792 0.772 7.742 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.077 1.887 7.268 1.00 0.00 H new ATOM 125 N ILE A 9 -6.136 -1.038 3.095 1.00 0.00 N ATOM 126 CA ILE A 9 -5.491 -2.046 2.208 1.00 0.00 C ATOM 127 C ILE A 9 -4.911 -1.342 0.979 1.00 0.00 C ATOM 128 O ILE A 9 -4.033 -1.855 0.315 1.00 0.00 O ATOM 129 CB ILE A 9 -6.530 -3.078 1.762 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.261 -3.631 2.989 1.00 0.00 C ATOM 131 CG2 ILE A 9 -5.829 -4.224 1.029 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.241 -4.179 3.989 1.00 0.00 C ATOM 0 H ILE A 9 -7.115 -1.218 3.318 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.692 -2.550 2.752 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.248 -2.603 1.094 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.857 -2.846 3.455 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.951 -4.419 2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.569 -4.959 0.711 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.308 -3.832 0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.110 -4.698 1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.762 -4.572 4.862 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.665 -4.977 3.521 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.568 -3.379 4.298 1.00 0.00 H new ATOM 144 N ILE A 10 -5.393 -0.168 0.675 1.00 0.00 N ATOM 145 CA ILE A 10 -4.865 0.568 -0.508 1.00 0.00 C ATOM 146 C ILE A 10 -3.426 1.006 -0.227 1.00 0.00 C ATOM 147 O ILE A 10 -2.556 0.889 -1.067 1.00 0.00 O ATOM 148 CB ILE A 10 -5.739 1.796 -0.778 1.00 0.00 C ATOM 149 CG1 ILE A 10 -7.051 1.350 -1.430 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.009 2.756 -1.719 1.00 0.00 C ATOM 151 CD1 ILE A 10 -7.916 2.575 -1.731 1.00 0.00 C ATOM 0 H ILE A 10 -6.128 0.312 1.194 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.882 -0.081 -1.383 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.947 2.303 0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.844 0.803 -2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.585 0.669 -0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.636 3.628 -1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.073 3.074 -1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.797 2.251 -2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.849 2.256 -2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.134 3.103 -0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.382 3.240 -2.410 1.00 0.00 H new ATOM 163 N GLY A 11 -3.168 1.509 0.950 1.00 0.00 N ATOM 164 CA GLY A 11 -1.785 1.950 1.283 1.00 0.00 C ATOM 165 C GLY A 11 -0.858 0.735 1.308 1.00 0.00 C ATOM 166 O GLY A 11 0.312 0.826 0.991 1.00 0.00 O ATOM 0 H GLY A 11 -3.855 1.633 1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.435 2.674 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.774 2.450 2.252 1.00 0.00 H new ATOM 170 N VAL A 12 -1.372 -0.405 1.680 1.00 0.00 N ATOM 171 CA VAL A 12 -0.523 -1.628 1.725 1.00 0.00 C ATOM 172 C VAL A 12 0.062 -1.894 0.335 1.00 0.00 C ATOM 173 O VAL A 12 1.130 -2.456 0.198 1.00 0.00 O ATOM 174 CB VAL A 12 -1.377 -2.821 2.160 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.622 -4.123 1.884 1.00 0.00 C ATOM 176 CG2 VAL A 12 -1.675 -2.714 3.657 1.00 0.00 C ATOM 0 H VAL A 12 -2.345 -0.542 1.955 1.00 0.00 H new ATOM 0 HA VAL A 12 0.290 -1.484 2.437 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.312 -2.820 1.599 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.233 -4.971 2.195 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.409 -4.201 0.818 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.314 -4.126 2.442 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.283 -3.563 3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.739 -2.714 4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.215 -1.788 3.855 1.00 0.00 H new ATOM 186 N SER A 13 -0.629 -1.495 -0.697 1.00 0.00 N ATOM 187 CA SER A 13 -0.111 -1.726 -2.074 1.00 0.00 C ATOM 188 C SER A 13 0.818 -0.576 -2.469 1.00 0.00 C ATOM 189 O SER A 13 1.787 -0.763 -3.177 1.00 0.00 O ATOM 190 CB SER A 13 -1.283 -1.793 -3.053 1.00 0.00 C ATOM 191 OG SER A 13 -1.946 -3.042 -2.905 1.00 0.00 O ATOM 0 H SER A 13 -1.530 -1.019 -0.646 1.00 0.00 H new ATOM 0 HA SER A 13 0.441 -2.665 -2.102 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.978 -0.975 -2.864 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.925 -1.677 -4.076 1.00 0.00 H new ATOM 0 HG SER A 13 -2.699 -3.088 -3.530 1.00 0.00 H new ATOM 197 N TYR A 14 0.530 0.613 -2.016 1.00 0.00 N ATOM 198 CA TYR A 14 1.393 1.775 -2.363 1.00 0.00 C ATOM 199 C TYR A 14 2.680 1.717 -1.539 1.00 0.00 C ATOM 200 O TYR A 14 3.712 2.211 -1.945 1.00 0.00 O ATOM 201 CB TYR A 14 0.648 3.075 -2.056 1.00 0.00 C ATOM 202 CG TYR A 14 0.658 3.962 -3.277 1.00 0.00 C ATOM 203 CD1 TYR A 14 -0.327 3.810 -4.260 1.00 0.00 C ATOM 204 CD2 TYR A 14 1.652 4.936 -3.428 1.00 0.00 C ATOM 205 CE1 TYR A 14 -0.319 4.634 -5.393 1.00 0.00 C ATOM 206 CE2 TYR A 14 1.660 5.759 -4.560 1.00 0.00 C ATOM 207 CZ TYR A 14 0.675 5.608 -5.543 1.00 0.00 C ATOM 208 OH TYR A 14 0.683 6.419 -6.658 1.00 0.00 O ATOM 0 H TYR A 14 -0.268 0.830 -1.419 1.00 0.00 H new ATOM 0 HA TYR A 14 1.639 1.741 -3.424 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.378 2.857 -1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.120 3.587 -1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.093 3.058 -4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.413 5.052 -2.671 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.080 4.518 -6.151 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.427 6.511 -4.675 1.00 0.00 H new ATOM 0 HH TYR A 14 1.439 7.041 -6.605 1.00 0.00 H new ATOM 218 N ASP A 15 2.626 1.115 -0.383 1.00 0.00 N ATOM 219 CA ASP A 15 3.846 1.023 0.466 1.00 0.00 C ATOM 220 C ASP A 15 4.924 0.235 -0.281 1.00 0.00 C ATOM 221 O ASP A 15 6.076 0.622 -0.316 1.00 0.00 O ATOM 222 CB ASP A 15 3.502 0.310 1.774 1.00 0.00 C ATOM 223 CG ASP A 15 3.345 1.343 2.892 1.00 0.00 C ATOM 224 OD1 ASP A 15 2.764 2.384 2.632 1.00 0.00 O ATOM 225 OD2 ASP A 15 3.808 1.075 3.988 1.00 0.00 O ATOM 0 H ASP A 15 1.790 0.683 0.010 1.00 0.00 H new ATOM 0 HA ASP A 15 4.216 2.024 0.687 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.580 -0.260 1.659 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.287 -0.402 2.030 1.00 0.00 H new ATOM 230 N GLU A 16 4.561 -0.865 -0.881 1.00 0.00 N ATOM 231 CA GLU A 16 5.565 -1.675 -1.627 1.00 0.00 C ATOM 232 C GLU A 16 6.167 -0.828 -2.751 1.00 0.00 C ATOM 233 O GLU A 16 7.356 -0.862 -2.998 1.00 0.00 O ATOM 234 CB GLU A 16 4.882 -2.905 -2.228 1.00 0.00 C ATOM 235 CG GLU A 16 5.568 -4.174 -1.716 1.00 0.00 C ATOM 236 CD GLU A 16 4.533 -5.079 -1.046 1.00 0.00 C ATOM 237 OE1 GLU A 16 3.535 -5.377 -1.684 1.00 0.00 O ATOM 238 OE2 GLU A 16 4.754 -5.459 0.091 1.00 0.00 O ATOM 0 H GLU A 16 3.612 -1.238 -0.887 1.00 0.00 H new ATOM 0 HA GLU A 16 6.355 -1.993 -0.946 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.826 -2.916 -1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.932 -2.866 -3.316 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.046 -4.700 -2.542 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.353 -3.914 -1.006 1.00 0.00 H new ATOM 245 N TYR A 17 5.355 -0.066 -3.432 1.00 0.00 N ATOM 246 CA TYR A 17 5.881 0.783 -4.539 1.00 0.00 C ATOM 247 C TYR A 17 6.784 1.863 -3.949 1.00 0.00 C ATOM 248 O TYR A 17 7.847 2.147 -4.462 1.00 0.00 O ATOM 249 CB TYR A 17 4.715 1.435 -5.279 1.00 0.00 C ATOM 250 CG TYR A 17 3.584 0.443 -5.405 1.00 0.00 C ATOM 251 CD1 TYR A 17 3.853 -0.932 -5.436 1.00 0.00 C ATOM 252 CD2 TYR A 17 2.266 0.900 -5.496 1.00 0.00 C ATOM 253 CE1 TYR A 17 2.801 -1.847 -5.560 1.00 0.00 C ATOM 254 CE2 TYR A 17 1.213 -0.016 -5.617 1.00 0.00 C ATOM 255 CZ TYR A 17 1.482 -1.390 -5.650 1.00 0.00 C ATOM 256 OH TYR A 17 0.445 -2.292 -5.772 1.00 0.00 O ATOM 0 H TYR A 17 4.351 0.005 -3.270 1.00 0.00 H new ATOM 0 HA TYR A 17 6.450 0.170 -5.238 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.378 2.321 -4.741 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.036 1.765 -6.267 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.871 -1.285 -5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.059 1.960 -5.473 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.008 -2.907 -5.586 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.195 0.337 -5.685 1.00 0.00 H new ATOM 0 HH TYR A 17 0.685 -3.129 -5.323 1.00 0.00 H new ATOM 266 N ARG A 18 6.378 2.450 -2.858 1.00 0.00 N ATOM 267 CA ARG A 18 7.224 3.491 -2.216 1.00 0.00 C ATOM 268 C ARG A 18 8.312 2.797 -1.392 1.00 0.00 C ATOM 269 O ARG A 18 9.041 3.425 -0.655 1.00 0.00 O ATOM 270 CB ARG A 18 6.357 4.356 -1.295 1.00 0.00 C ATOM 271 CG ARG A 18 6.716 5.830 -1.490 1.00 0.00 C ATOM 272 CD ARG A 18 7.010 6.467 -0.130 1.00 0.00 C ATOM 273 NE ARG A 18 8.451 6.283 0.203 1.00 0.00 N ATOM 274 CZ ARG A 18 8.980 6.939 1.199 1.00 0.00 C ATOM 275 NH1 ARG A 18 8.998 8.245 1.185 1.00 0.00 N ATOM 276 NH2 ARG A 18 9.490 6.291 2.210 1.00 0.00 N ATOM 0 H ARG A 18 5.497 2.253 -2.384 1.00 0.00 H new ATOM 0 HA ARG A 18 7.680 4.124 -2.977 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.302 4.196 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.513 4.068 -0.255 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.585 5.921 -2.142 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.895 6.354 -1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.764 7.529 -0.153 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.387 6.011 0.639 1.00 0.00 H new ATOM 0 HE ARG A 18 9.024 5.644 -0.348 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.598 8.752 0.395 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.412 8.758 1.964 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.475 5.271 2.222 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.904 6.804 2.988 1.00 0.00 H new ATOM 290 N TYR A 19 8.414 1.497 -1.510 1.00 0.00 N ATOM 291 CA TYR A 19 9.429 0.735 -0.747 1.00 0.00 C ATOM 292 C TYR A 19 10.587 0.357 -1.675 1.00 0.00 C ATOM 293 O TYR A 19 11.744 0.434 -1.313 1.00 0.00 O ATOM 294 CB TYR A 19 8.764 -0.543 -0.244 1.00 0.00 C ATOM 295 CG TYR A 19 8.153 -0.318 1.118 1.00 0.00 C ATOM 296 CD1 TYR A 19 7.929 0.982 1.587 1.00 0.00 C ATOM 297 CD2 TYR A 19 7.813 -1.417 1.912 1.00 0.00 C ATOM 298 CE1 TYR A 19 7.368 1.181 2.855 1.00 0.00 C ATOM 299 CE2 TYR A 19 7.251 -1.221 3.178 1.00 0.00 C ATOM 300 CZ TYR A 19 7.029 0.079 3.651 1.00 0.00 C ATOM 301 OH TYR A 19 6.476 0.274 4.901 1.00 0.00 O ATOM 0 H TYR A 19 7.822 0.928 -2.116 1.00 0.00 H new ATOM 0 HA TYR A 19 9.811 1.331 0.082 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.994 -0.861 -0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.499 -1.346 -0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.189 1.831 0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.984 -2.419 1.548 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.197 2.183 3.219 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.988 -2.071 3.790 1.00 0.00 H new ATOM 0 HH TYR A 19 5.543 0.560 4.805 1.00 0.00 H new ATOM 311 N ARG A 20 10.274 -0.069 -2.868 1.00 0.00 N ATOM 312 CA ARG A 20 11.338 -0.473 -3.827 1.00 0.00 C ATOM 313 C ARG A 20 12.324 0.679 -4.042 1.00 0.00 C ATOM 314 O ARG A 20 13.502 0.467 -4.249 1.00 0.00 O ATOM 315 CB ARG A 20 10.693 -0.846 -5.165 1.00 0.00 C ATOM 316 CG ARG A 20 10.008 -2.209 -5.042 1.00 0.00 C ATOM 317 CD ARG A 20 9.734 -2.769 -6.439 1.00 0.00 C ATOM 318 NE ARG A 20 10.990 -2.742 -7.241 1.00 0.00 N ATOM 319 CZ ARG A 20 10.997 -2.187 -8.422 1.00 0.00 C ATOM 320 NH1 ARG A 20 10.679 -2.889 -9.475 1.00 0.00 N ATOM 321 NH2 ARG A 20 11.326 -0.931 -8.551 1.00 0.00 N ATOM 0 H ARG A 20 9.321 -0.155 -3.221 1.00 0.00 H new ATOM 0 HA ARG A 20 11.878 -1.329 -3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.966 -0.087 -5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 20 11.450 -0.877 -5.949 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.640 -2.897 -4.480 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.074 -2.110 -4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.359 -3.790 -6.366 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.962 -2.180 -6.933 1.00 0.00 H new ATOM 0 HE ARG A 20 11.843 -3.157 -6.867 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.425 -3.872 -9.375 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.685 -2.455 -10.398 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.578 -0.383 -7.729 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.331 -0.497 -9.474 1.00 0.00 H new ATOM 335 N SER A 21 11.854 1.896 -4.006 1.00 0.00 N ATOM 336 CA SER A 21 12.771 3.051 -4.224 1.00 0.00 C ATOM 337 C SER A 21 13.468 3.428 -2.917 1.00 0.00 C ATOM 338 O SER A 21 14.065 4.480 -2.804 1.00 0.00 O ATOM 339 CB SER A 21 11.970 4.248 -4.735 1.00 0.00 C ATOM 340 OG SER A 21 12.865 5.289 -5.106 1.00 0.00 O ATOM 0 H SER A 21 10.878 2.140 -3.836 1.00 0.00 H new ATOM 0 HA SER A 21 13.525 2.770 -4.960 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.361 3.954 -5.590 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.286 4.599 -3.962 1.00 0.00 H new ATOM 0 HG SER A 21 13.578 5.361 -4.437 1.00 0.00 H new ATOM 346 N VAL A 22 13.379 2.595 -1.924 1.00 0.00 N ATOM 347 CA VAL A 22 14.010 2.921 -0.626 1.00 0.00 C ATOM 348 C VAL A 22 14.511 1.637 0.055 1.00 0.00 C ATOM 349 O VAL A 22 15.687 1.335 0.033 1.00 0.00 O ATOM 350 CB VAL A 22 12.955 3.636 0.228 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.552 3.234 -0.232 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.123 3.300 1.713 1.00 0.00 C ATOM 0 H VAL A 22 12.894 1.699 -1.958 1.00 0.00 H new ATOM 0 HA VAL A 22 14.876 3.569 -0.760 1.00 0.00 H new ATOM 0 HB VAL A 22 13.090 4.710 0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.808 3.746 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.418 3.514 -1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.429 2.156 -0.126 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.361 3.821 2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.016 2.225 1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.112 3.614 2.048 1.00 0.00 H new ATOM 362 N ILE A 23 13.635 0.886 0.664 1.00 0.00 N ATOM 363 CA ILE A 23 14.071 -0.365 1.347 1.00 0.00 C ATOM 364 C ILE A 23 15.047 -1.122 0.447 1.00 0.00 C ATOM 365 O ILE A 23 15.890 -1.864 0.911 1.00 0.00 O ATOM 366 CB ILE A 23 12.848 -1.238 1.638 1.00 0.00 C ATOM 367 CG1 ILE A 23 12.058 -0.629 2.797 1.00 0.00 C ATOM 368 CG2 ILE A 23 13.299 -2.648 2.019 1.00 0.00 C ATOM 369 CD1 ILE A 23 10.736 -0.065 2.276 1.00 0.00 C ATOM 0 H ILE A 23 12.636 1.084 0.718 1.00 0.00 H new ATOM 0 HA ILE A 23 14.567 -0.117 2.285 1.00 0.00 H new ATOM 0 HB ILE A 23 12.220 -1.288 0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.867 -1.386 3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.640 0.161 3.272 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.425 -3.266 2.225 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.866 -3.084 1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 23 13.928 -2.601 2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.174 0.369 3.103 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.937 0.705 1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.153 -0.866 1.822 1.00 0.00 H new