USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 NoAdj-H: A 1 THR H1 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD Single : A 1 THR N :NH3+ 130:sc= 1.32 (180deg=-0.569) USER MOD Single : A 1 THR OG1 : rot 77:sc= 0.635 USER MOD Single : A 6 THR OG1 : rot 46:sc= 0.0719 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 70:sc= 0.564 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0265 USER MOD Single : A 27 SER OG : rot -54:sc= 0.208 USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0351) USER MOD Single : A 34 ASN : amide:sc= 1.94 K(o=1.9,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.177 7.024 -1.434 1.00 0.00 N ATOM 2 CA THR A 1 4.438 7.018 -2.656 1.00 0.00 C ATOM 3 C THR A 1 4.025 5.580 -2.850 1.00 0.00 C ATOM 4 O THR A 1 4.504 4.721 -2.116 1.00 0.00 O ATOM 5 CB THR A 1 5.294 7.499 -3.854 1.00 0.00 C ATOM 6 OG1 THR A 1 6.080 8.633 -3.472 1.00 0.00 O ATOM 7 CG2 THR A 1 4.418 7.878 -5.040 1.00 0.00 C ATOM 0 H3 THR A 1 6.082 7.516 -1.578 1.00 0.00 H new ATOM 0 HA THR A 1 3.588 7.699 -2.607 1.00 0.00 H new ATOM 0 HB THR A 1 5.946 6.676 -4.148 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.846 8.335 -2.938 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.047 8.212 -5.865 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.836 7.011 -5.354 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.742 8.683 -4.751 1.00 0.00 H new ATOM 15 N PHE A 2 3.138 5.328 -3.780 1.00 0.00 N ATOM 16 CA PHE A 2 2.648 3.984 -4.046 1.00 0.00 C ATOM 17 C PHE A 2 3.804 2.971 -4.066 1.00 0.00 C ATOM 18 O PHE A 2 4.607 2.944 -4.995 1.00 0.00 O ATOM 19 CB PHE A 2 1.879 4.033 -5.365 1.00 0.00 C ATOM 20 CG PHE A 2 1.696 2.717 -6.068 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.088 1.647 -5.435 1.00 0.00 C ATOM 22 CD2 PHE A 2 2.121 2.562 -7.379 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.912 0.447 -6.094 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.945 1.365 -8.043 1.00 0.00 C ATOM 25 CZ PHE A 2 1.340 0.306 -7.399 1.00 0.00 C ATOM 0 H PHE A 2 2.730 6.045 -4.379 1.00 0.00 H new ATOM 0 HA PHE A 2 1.980 3.645 -3.254 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.895 4.461 -5.174 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.397 4.714 -6.040 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.748 1.752 -4.415 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.596 3.389 -7.887 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.439 -0.382 -5.588 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.280 1.258 -9.064 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.201 -0.633 -7.915 1.00 0.00 H new ATOM 35 N CYS A 3 3.896 2.200 -2.975 1.00 0.00 N ATOM 36 CA CYS A 3 4.965 1.217 -2.772 1.00 0.00 C ATOM 37 C CYS A 3 5.158 0.302 -3.981 1.00 0.00 C ATOM 38 O CYS A 3 6.202 0.333 -4.634 1.00 0.00 O ATOM 39 CB CYS A 3 4.668 0.343 -1.544 1.00 0.00 C ATOM 40 SG CYS A 3 3.852 1.189 -0.145 1.00 0.00 S ATOM 0 H CYS A 3 3.228 2.242 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 3 5.881 1.789 -2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.038 -0.490 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.606 -0.083 -1.189 1.00 0.00 H new ATOM 45 N GLY A 4 4.155 -0.517 -4.256 1.00 0.00 N ATOM 46 CA GLY A 4 4.219 -1.445 -5.369 1.00 0.00 C ATOM 47 C GLY A 4 2.985 -2.309 -5.405 1.00 0.00 C ATOM 48 O GLY A 4 2.366 -2.498 -6.450 1.00 0.00 O ATOM 0 H GLY A 4 3.287 -0.556 -3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.312 -0.894 -6.305 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.106 -2.071 -5.278 1.00 0.00 H new ATOM 52 N GLU A 5 2.611 -2.802 -4.237 1.00 0.00 N ATOM 53 CA GLU A 5 1.420 -3.617 -4.089 1.00 0.00 C ATOM 54 C GLU A 5 0.197 -2.715 -4.019 1.00 0.00 C ATOM 55 O GLU A 5 0.322 -1.513 -3.780 1.00 0.00 O ATOM 56 CB GLU A 5 1.492 -4.433 -2.807 1.00 0.00 C ATOM 57 CG GLU A 5 2.496 -5.569 -2.818 1.00 0.00 C ATOM 58 CD GLU A 5 2.705 -6.093 -1.425 1.00 0.00 C ATOM 59 OE1 GLU A 5 2.908 -5.261 -0.520 1.00 0.00 O ATOM 60 OE2 GLU A 5 2.696 -7.321 -1.225 1.00 0.00 O ATOM 0 H GLU A 5 3.123 -2.649 -3.368 1.00 0.00 H new ATOM 0 HA GLU A 5 1.350 -4.289 -4.944 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.735 -3.763 -1.982 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.504 -4.845 -2.602 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.142 -6.371 -3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.444 -5.222 -3.229 1.00 0.00 H new ATOM 67 N THR A 6 -0.979 -3.289 -4.190 1.00 0.00 N ATOM 68 CA THR A 6 -2.201 -2.517 -4.103 1.00 0.00 C ATOM 69 C THR A 6 -3.153 -3.136 -3.090 1.00 0.00 C ATOM 70 O THR A 6 -3.703 -4.213 -3.307 1.00 0.00 O ATOM 71 CB THR A 6 -2.907 -2.396 -5.464 1.00 0.00 C ATOM 72 OG1 THR A 6 -2.920 -3.664 -6.132 1.00 0.00 O ATOM 73 CG2 THR A 6 -2.229 -1.359 -6.345 1.00 0.00 C ATOM 0 H THR A 6 -1.112 -4.281 -4.389 1.00 0.00 H new ATOM 0 HA THR A 6 -1.921 -1.515 -3.778 1.00 0.00 H new ATOM 0 HB THR A 6 -3.932 -2.074 -5.280 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.192 -4.363 -5.501 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.750 -1.296 -7.300 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.257 -0.388 -5.851 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.192 -1.649 -6.516 1.00 0.00 H new ATOM 81 N CYS A 7 -3.353 -2.439 -1.986 1.00 0.00 N ATOM 82 CA CYS A 7 -4.248 -2.912 -0.942 1.00 0.00 C ATOM 83 C CYS A 7 -5.684 -2.496 -1.251 1.00 0.00 C ATOM 84 O CYS A 7 -6.292 -1.724 -0.515 1.00 0.00 O ATOM 85 CB CYS A 7 -3.818 -2.401 0.447 1.00 0.00 C ATOM 86 SG CYS A 7 -3.232 -0.680 0.489 1.00 0.00 S ATOM 0 H CYS A 7 -2.908 -1.543 -1.788 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.194 -4.000 -0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.662 -2.498 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.026 -3.047 0.826 1.00 0.00 H new ATOM 91 N ARG A 8 -6.207 -3.003 -2.364 1.00 0.00 N ATOM 92 CA ARG A 8 -7.564 -2.683 -2.793 1.00 0.00 C ATOM 93 C ARG A 8 -8.587 -3.664 -2.237 1.00 0.00 C ATOM 94 O ARG A 8 -8.985 -3.566 -1.084 1.00 0.00 O ATOM 95 CB ARG A 8 -7.651 -2.636 -4.313 1.00 0.00 C ATOM 96 CG ARG A 8 -7.431 -1.247 -4.867 1.00 0.00 C ATOM 97 CD ARG A 8 -7.802 -1.171 -6.336 1.00 0.00 C ATOM 98 NE ARG A 8 -9.232 -1.395 -6.532 1.00 0.00 N ATOM 99 CZ ARG A 8 -9.841 -1.468 -7.709 1.00 0.00 C ATOM 100 NH1 ARG A 8 -9.149 -1.361 -8.840 1.00 0.00 N ATOM 101 NH2 ARG A 8 -11.154 -1.649 -7.741 1.00 0.00 N ATOM 0 H ARG A 8 -5.709 -3.639 -2.987 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.802 -1.698 -2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.909 -3.313 -4.736 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.630 -2.998 -4.628 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.027 -0.530 -4.302 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.386 -0.964 -4.739 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.526 -0.194 -6.733 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.235 -1.914 -6.896 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.809 -1.504 -5.698 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.139 -1.221 -8.809 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.628 -1.419 -9.739 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.679 -1.730 -6.870 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.639 -1.708 -8.636 1.00 0.00 H new ATOM 115 N VAL A 9 -9.017 -4.615 -3.065 1.00 0.00 N ATOM 116 CA VAL A 9 -10.011 -5.592 -2.637 1.00 0.00 C ATOM 117 C VAL A 9 -9.334 -6.777 -1.959 1.00 0.00 C ATOM 118 O VAL A 9 -9.956 -7.796 -1.663 1.00 0.00 O ATOM 119 CB VAL A 9 -10.863 -6.101 -3.821 1.00 0.00 C ATOM 120 CG1 VAL A 9 -11.707 -4.978 -4.402 1.00 0.00 C ATOM 121 CG2 VAL A 9 -9.978 -6.716 -4.898 1.00 0.00 C ATOM 0 H VAL A 9 -8.695 -4.728 -4.026 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.671 -5.090 -1.930 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.534 -6.874 -3.446 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.298 -5.360 -5.234 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.373 -4.588 -3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.056 -4.179 -4.757 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.599 -7.068 -5.722 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.278 -5.966 -5.266 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.423 -7.555 -4.478 1.00 0.00 H new ATOM 131 N ILE A 10 -8.052 -6.592 -1.703 1.00 0.00 N ATOM 132 CA ILE A 10 -7.197 -7.566 -1.038 1.00 0.00 C ATOM 133 C ILE A 10 -6.023 -6.806 -0.434 1.00 0.00 C ATOM 134 O ILE A 10 -4.889 -6.928 -0.894 1.00 0.00 O ATOM 135 CB ILE A 10 -6.663 -8.654 -2.006 1.00 0.00 C ATOM 136 CG1 ILE A 10 -6.312 -8.043 -3.371 1.00 0.00 C ATOM 137 CG2 ILE A 10 -7.668 -9.789 -2.158 1.00 0.00 C ATOM 138 CD1 ILE A 10 -5.694 -9.029 -4.341 1.00 0.00 C ATOM 0 H ILE A 10 -7.560 -5.736 -1.958 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.783 -8.083 -0.279 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.751 -9.071 -1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.216 -7.628 -3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.621 -7.214 -3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.270 -10.539 -2.842 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.851 -10.246 -1.185 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.604 -9.396 -2.556 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.474 -8.524 -5.282 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.771 -9.426 -3.918 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.392 -9.847 -4.522 1.00 0.00 H new ATOM 150 N PRO A 11 -6.296 -5.937 0.557 1.00 0.00 N ATOM 151 CA PRO A 11 -5.272 -5.089 1.170 1.00 0.00 C ATOM 152 C PRO A 11 -4.187 -5.819 1.941 1.00 0.00 C ATOM 153 O PRO A 11 -3.931 -7.005 1.752 1.00 0.00 O ATOM 154 CB PRO A 11 -6.065 -4.193 2.125 1.00 0.00 C ATOM 155 CG PRO A 11 -7.445 -4.233 1.605 1.00 0.00 C ATOM 156 CD PRO A 11 -7.629 -5.639 1.118 1.00 0.00 C ATOM 0 HA PRO A 11 -4.720 -4.568 0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.016 -4.562 3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.673 -3.176 2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.168 -3.986 2.382 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.585 -3.513 0.798 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.895 -6.321 1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.415 -5.713 0.367 1.00 0.00 H new ATOM 164 N VAL A 12 -3.552 -5.046 2.810 1.00 0.00 N ATOM 165 CA VAL A 12 -2.466 -5.503 3.652 1.00 0.00 C ATOM 166 C VAL A 12 -1.245 -5.837 2.811 1.00 0.00 C ATOM 167 O VAL A 12 -0.857 -6.997 2.669 1.00 0.00 O ATOM 168 CB VAL A 12 -2.839 -6.710 4.543 1.00 0.00 C ATOM 169 CG1 VAL A 12 -1.766 -6.956 5.596 1.00 0.00 C ATOM 170 CG2 VAL A 12 -4.197 -6.506 5.204 1.00 0.00 C ATOM 0 H VAL A 12 -3.786 -4.063 2.949 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.239 -4.677 4.326 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.903 -7.590 3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.049 -7.810 6.212 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.815 -7.162 5.105 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.665 -6.072 6.226 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.433 -7.370 5.824 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.169 -5.611 5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.962 -6.391 4.436 1.00 0.00 H new ATOM 180 N CYS A 13 -0.659 -4.792 2.256 1.00 0.00 N ATOM 181 CA CYS A 13 0.525 -4.911 1.419 1.00 0.00 C ATOM 182 C CYS A 13 1.627 -5.622 2.205 1.00 0.00 C ATOM 183 O CYS A 13 2.193 -5.044 3.124 1.00 0.00 O ATOM 184 CB CYS A 13 0.989 -3.505 1.040 1.00 0.00 C ATOM 185 SG CYS A 13 -0.367 -2.285 1.000 1.00 0.00 S ATOM 0 H CYS A 13 -0.990 -3.834 2.372 1.00 0.00 H new ATOM 0 HA CYS A 13 0.300 -5.485 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.745 -3.175 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.467 -3.539 0.061 1.00 0.00 H new ATOM 190 N THR A 14 1.898 -6.876 1.868 1.00 0.00 N ATOM 191 CA THR A 14 2.905 -7.665 2.578 1.00 0.00 C ATOM 192 C THR A 14 4.336 -7.327 2.136 1.00 0.00 C ATOM 193 O THR A 14 5.238 -7.202 2.964 1.00 0.00 O ATOM 194 CB THR A 14 2.643 -9.169 2.376 1.00 0.00 C ATOM 195 OG1 THR A 14 1.271 -9.463 2.672 1.00 0.00 O ATOM 196 CG2 THR A 14 3.546 -10.008 3.269 1.00 0.00 C ATOM 0 H THR A 14 1.435 -7.372 1.106 1.00 0.00 H new ATOM 0 HA THR A 14 2.819 -7.411 3.635 1.00 0.00 H new ATOM 0 HB THR A 14 2.860 -9.417 1.337 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.106 -10.420 2.541 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.339 -11.066 3.105 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.589 -9.801 3.029 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.358 -9.759 4.313 1.00 0.00 H new ATOM 204 N TYR A 15 4.530 -7.159 0.837 1.00 0.00 N ATOM 205 CA TYR A 15 5.836 -6.820 0.279 1.00 0.00 C ATOM 206 C TYR A 15 6.197 -5.398 0.660 1.00 0.00 C ATOM 207 O TYR A 15 7.302 -5.103 1.117 1.00 0.00 O ATOM 208 CB TYR A 15 5.789 -6.966 -1.251 1.00 0.00 C ATOM 209 CG TYR A 15 6.760 -6.084 -2.006 1.00 0.00 C ATOM 210 CD1 TYR A 15 8.123 -6.287 -1.910 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.305 -5.041 -2.805 1.00 0.00 C ATOM 212 CE1 TYR A 15 9.018 -5.479 -2.585 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.190 -4.229 -3.487 1.00 0.00 C ATOM 214 CZ TYR A 15 8.546 -4.450 -3.373 1.00 0.00 C ATOM 215 OH TYR A 15 9.431 -3.641 -4.047 1.00 0.00 O ATOM 0 H TYR A 15 3.791 -7.253 0.140 1.00 0.00 H new ATOM 0 HA TYR A 15 6.594 -7.494 0.678 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.990 -8.006 -1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.778 -6.743 -1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.496 -7.093 -1.295 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.243 -4.863 -2.894 1.00 0.00 H new ATOM 0 HE1 TYR A 15 10.080 -5.652 -2.496 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.822 -3.425 -4.107 1.00 0.00 H new ATOM 0 HH TYR A 15 8.935 -2.967 -4.557 1.00 0.00 H new ATOM 225 N SER A 16 5.234 -4.528 0.463 1.00 0.00 N ATOM 226 CA SER A 16 5.376 -3.119 0.761 1.00 0.00 C ATOM 227 C SER A 16 5.474 -2.892 2.269 1.00 0.00 C ATOM 228 O SER A 16 6.008 -1.878 2.721 1.00 0.00 O ATOM 229 CB SER A 16 4.186 -2.364 0.166 1.00 0.00 C ATOM 230 OG SER A 16 3.919 -2.798 -1.158 1.00 0.00 O ATOM 0 H SER A 16 4.320 -4.780 0.087 1.00 0.00 H new ATOM 0 HA SER A 16 6.297 -2.743 0.316 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.304 -2.519 0.788 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.392 -1.294 0.167 1.00 0.00 H new ATOM 0 HG SER A 16 3.567 -3.712 -1.138 1.00 0.00 H new ATOM 236 N ALA A 17 4.965 -3.843 3.045 1.00 0.00 N ATOM 237 CA ALA A 17 5.003 -3.734 4.500 1.00 0.00 C ATOM 238 C ALA A 17 6.436 -3.678 5.026 1.00 0.00 C ATOM 239 O ALA A 17 6.669 -3.195 6.128 1.00 0.00 O ATOM 240 CB ALA A 17 4.263 -4.887 5.158 1.00 0.00 C ATOM 0 H ALA A 17 4.524 -4.693 2.694 1.00 0.00 H new ATOM 0 HA ALA A 17 4.504 -2.800 4.758 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.309 -4.778 6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.221 -4.882 4.837 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.727 -5.830 4.868 1.00 0.00 H new ATOM 246 N ALA A 18 7.389 -4.177 4.233 1.00 0.00 N ATOM 247 CA ALA A 18 8.801 -4.181 4.624 1.00 0.00 C ATOM 248 C ALA A 18 9.263 -2.773 4.993 1.00 0.00 C ATOM 249 O ALA A 18 9.956 -2.572 5.989 1.00 0.00 O ATOM 250 CB ALA A 18 9.660 -4.746 3.503 1.00 0.00 C ATOM 0 H ALA A 18 7.207 -4.584 3.315 1.00 0.00 H new ATOM 0 HA ALA A 18 8.912 -4.818 5.502 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.706 -4.742 3.809 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.349 -5.768 3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.541 -4.133 2.609 1.00 0.00 H new ATOM 256 N LEU A 19 8.844 -1.800 4.194 1.00 0.00 N ATOM 257 CA LEU A 19 9.174 -0.400 4.438 1.00 0.00 C ATOM 258 C LEU A 19 8.305 0.194 5.526 1.00 0.00 C ATOM 259 O LEU A 19 8.586 1.277 6.033 1.00 0.00 O ATOM 260 CB LEU A 19 8.979 0.439 3.179 1.00 0.00 C ATOM 261 CG LEU A 19 10.203 0.628 2.290 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.474 0.722 3.124 1.00 0.00 C ATOM 263 CD2 LEU A 19 10.305 -0.483 1.257 1.00 0.00 C ATOM 0 H LEU A 19 8.271 -1.956 3.365 1.00 0.00 H new ATOM 0 HA LEU A 19 10.219 -0.381 4.746 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.191 -0.020 2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.619 1.424 3.478 1.00 0.00 H new ATOM 0 HG LEU A 19 10.086 1.570 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.332 0.857 2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.401 1.571 3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.599 -0.194 3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.187 -0.323 0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.387 -1.445 1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.414 -0.479 0.629 1.00 0.00 H new ATOM 275 N GLY A 20 7.224 -0.488 5.830 1.00 0.00 N ATOM 276 CA GLY A 20 6.285 0.011 6.803 1.00 0.00 C ATOM 277 C GLY A 20 5.299 0.919 6.117 1.00 0.00 C ATOM 278 O GLY A 20 4.958 1.987 6.624 1.00 0.00 O ATOM 0 H GLY A 20 6.976 -1.387 5.418 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.763 -0.818 7.281 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.811 0.553 7.589 1.00 0.00 H new ATOM 282 N CYS A 21 4.881 0.485 4.927 1.00 0.00 N ATOM 283 CA CYS A 21 3.956 1.235 4.092 1.00 0.00 C ATOM 284 C CYS A 21 2.735 1.720 4.882 1.00 0.00 C ATOM 285 O CYS A 21 2.244 1.050 5.789 1.00 0.00 O ATOM 286 CB CYS A 21 3.580 0.407 2.854 1.00 0.00 C ATOM 287 SG CYS A 21 4.833 0.515 1.512 1.00 0.00 S ATOM 0 H CYS A 21 5.179 -0.401 4.518 1.00 0.00 H new ATOM 0 HA CYS A 21 4.453 2.141 3.744 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.456 -0.636 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.617 0.749 2.474 1.00 0.00 H new ATOM 292 N THR A 22 2.316 2.934 4.553 1.00 0.00 N ATOM 293 CA THR A 22 1.231 3.633 5.232 1.00 0.00 C ATOM 294 C THR A 22 -0.154 3.302 4.686 1.00 0.00 C ATOM 295 O THR A 22 -1.131 3.963 5.035 1.00 0.00 O ATOM 296 CB THR A 22 1.425 5.117 4.999 1.00 0.00 C ATOM 297 OG1 THR A 22 2.819 5.402 4.814 1.00 0.00 O ATOM 298 CG2 THR A 22 0.870 5.953 6.145 1.00 0.00 C ATOM 0 H THR A 22 2.728 3.472 3.791 1.00 0.00 H new ATOM 0 HA THR A 22 1.270 3.330 6.278 1.00 0.00 H new ATOM 0 HB THR A 22 0.871 5.386 4.100 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.939 6.363 4.662 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.031 7.010 5.935 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.198 5.762 6.250 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.379 5.685 7.071 1.00 0.00 H new ATOM 306 N CYS A 23 -0.218 2.308 3.825 1.00 0.00 N ATOM 307 CA CYS A 23 -1.482 1.876 3.213 1.00 0.00 C ATOM 308 C CYS A 23 -2.624 1.878 4.239 1.00 0.00 C ATOM 309 O CYS A 23 -2.473 1.349 5.340 1.00 0.00 O ATOM 310 CB CYS A 23 -1.366 0.468 2.638 1.00 0.00 C ATOM 311 SG CYS A 23 -2.981 -0.364 2.474 1.00 0.00 S ATOM 0 H CYS A 23 0.595 1.771 3.523 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.699 2.585 2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.887 0.518 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.718 -0.129 3.280 1.00 0.00 H new ATOM 316 N ASP A 24 -3.748 2.486 3.881 1.00 0.00 N ATOM 317 CA ASP A 24 -4.894 2.572 4.791 1.00 0.00 C ATOM 318 C ASP A 24 -6.045 1.635 4.386 1.00 0.00 C ATOM 319 O ASP A 24 -6.379 0.714 5.129 1.00 0.00 O ATOM 320 CB ASP A 24 -5.363 4.033 4.862 1.00 0.00 C ATOM 321 CG ASP A 24 -6.658 4.222 5.627 1.00 0.00 C ATOM 322 OD1 ASP A 24 -6.619 4.310 6.872 1.00 0.00 O ATOM 323 OD2 ASP A 24 -7.722 4.290 4.981 1.00 0.00 O ATOM 0 H ASP A 24 -3.895 2.926 2.973 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.574 2.238 5.778 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.583 4.633 5.331 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.491 4.414 3.849 1.00 0.00 H new ATOM 328 N ASP A 25 -6.647 1.895 3.218 1.00 0.00 N ATOM 329 CA ASP A 25 -7.783 1.116 2.691 1.00 0.00 C ATOM 330 C ASP A 25 -9.056 1.426 3.429 1.00 0.00 C ATOM 331 O ASP A 25 -9.085 1.563 4.648 1.00 0.00 O ATOM 332 CB ASP A 25 -7.556 -0.400 2.673 1.00 0.00 C ATOM 333 CG ASP A 25 -8.766 -1.108 2.102 1.00 0.00 C ATOM 334 OD1 ASP A 25 -9.208 -0.708 1.000 1.00 0.00 O ATOM 335 OD2 ASP A 25 -9.283 -2.037 2.753 1.00 0.00 O ATOM 0 H ASP A 25 -6.359 2.658 2.605 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.872 1.432 1.652 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.674 -0.635 2.077 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.361 -0.757 3.684 1.00 0.00 H new ATOM 340 N ARG A 26 -10.114 1.537 2.648 1.00 0.00 N ATOM 341 CA ARG A 26 -11.439 1.854 3.169 1.00 0.00 C ATOM 342 C ARG A 26 -12.492 1.332 2.217 1.00 0.00 C ATOM 343 O ARG A 26 -13.470 0.693 2.601 1.00 0.00 O ATOM 344 CB ARG A 26 -11.603 3.372 3.278 1.00 0.00 C ATOM 345 CG ARG A 26 -10.700 4.055 4.291 1.00 0.00 C ATOM 346 CD ARG A 26 -10.972 3.589 5.712 1.00 0.00 C ATOM 347 NE ARG A 26 -9.778 3.725 6.539 1.00 0.00 N ATOM 348 CZ ARG A 26 -9.708 3.431 7.830 1.00 0.00 C ATOM 349 NH1 ARG A 26 -10.788 3.010 8.483 1.00 0.00 N ATOM 350 NH2 ARG A 26 -8.550 3.550 8.465 1.00 0.00 N ATOM 0 H ARG A 26 -10.084 1.411 1.636 1.00 0.00 H new ATOM 0 HA ARG A 26 -11.552 1.394 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -11.418 3.811 2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -12.639 3.591 3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.659 3.856 4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.842 5.134 4.231 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.786 4.173 6.142 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.297 2.549 5.702 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.931 4.073 6.089 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.676 2.912 7.990 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.728 2.785 9.476 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.722 3.866 7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.488 3.326 9.458 1.00 0.00 H new ATOM 364 N SER A 27 -12.243 1.628 0.966 1.00 0.00 N ATOM 365 CA SER A 27 -13.076 1.241 -0.144 1.00 0.00 C ATOM 366 C SER A 27 -12.137 1.155 -1.311 1.00 0.00 C ATOM 367 O SER A 27 -12.333 1.786 -2.352 1.00 0.00 O ATOM 368 CB SER A 27 -14.194 2.265 -0.378 1.00 0.00 C ATOM 369 OG SER A 27 -15.022 1.891 -1.466 1.00 0.00 O ATOM 0 H SER A 27 -11.424 2.165 0.683 1.00 0.00 H new ATOM 0 HA SER A 27 -13.588 0.294 0.028 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.798 2.359 0.525 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.757 3.244 -0.572 1.00 0.00 H new ATOM 0 HG SER A 27 -14.469 1.739 -2.261 1.00 0.00 H new ATOM 375 N ASP A 28 -11.081 0.394 -1.049 1.00 0.00 N ATOM 376 CA ASP A 28 -9.982 0.168 -1.962 1.00 0.00 C ATOM 377 C ASP A 28 -8.970 1.293 -1.847 1.00 0.00 C ATOM 378 O ASP A 28 -9.016 2.275 -2.590 1.00 0.00 O ATOM 379 CB ASP A 28 -10.438 0.008 -3.423 1.00 0.00 C ATOM 380 CG ASP A 28 -11.064 -1.340 -3.739 1.00 0.00 C ATOM 381 OD1 ASP A 28 -11.278 -2.139 -2.817 1.00 0.00 O ATOM 382 OD2 ASP A 28 -11.327 -1.600 -4.940 1.00 0.00 O ATOM 0 H ASP A 28 -10.969 -0.097 -0.162 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.519 -0.776 -1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.158 0.793 -3.655 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.580 0.159 -4.078 1.00 0.00 H new ATOM 387 N GLY A 29 -8.056 1.145 -0.895 1.00 0.00 N ATOM 388 CA GLY A 29 -7.039 2.153 -0.680 1.00 0.00 C ATOM 389 C GLY A 29 -5.879 2.039 -1.638 1.00 0.00 C ATOM 390 O GLY A 29 -6.058 1.797 -2.831 1.00 0.00 O ATOM 0 H GLY A 29 -8.002 0.342 -0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.489 3.141 -0.780 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.668 2.073 0.342 1.00 0.00 H new ATOM 394 N LEU A 30 -4.681 2.236 -1.105 1.00 0.00 N ATOM 395 CA LEU A 30 -3.471 2.192 -1.901 1.00 0.00 C ATOM 396 C LEU A 30 -2.252 2.280 -0.976 1.00 0.00 C ATOM 397 O LEU A 30 -2.203 3.131 -0.082 1.00 0.00 O ATOM 398 CB LEU A 30 -3.525 3.361 -2.893 1.00 0.00 C ATOM 399 CG LEU A 30 -2.510 3.356 -4.043 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.150 3.840 -3.581 1.00 0.00 C ATOM 401 CD2 LEU A 30 -2.405 1.967 -4.655 1.00 0.00 C ATOM 0 H LEU A 30 -4.525 2.429 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.389 1.258 -2.457 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.525 3.390 -3.326 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.394 4.286 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.867 4.047 -4.807 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.454 3.824 -4.420 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.236 4.858 -3.200 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.780 3.187 -2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.681 1.982 -5.469 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.081 1.258 -3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.379 1.665 -5.041 1.00 0.00 H new ATOM 413 N CYS A 31 -1.291 1.383 -1.170 1.00 0.00 N ATOM 414 CA CYS A 31 -0.091 1.338 -0.335 1.00 0.00 C ATOM 415 C CYS A 31 0.811 2.548 -0.572 1.00 0.00 C ATOM 416 O CYS A 31 1.096 2.910 -1.710 1.00 0.00 O ATOM 417 CB CYS A 31 0.708 0.063 -0.619 1.00 0.00 C ATOM 418 SG CYS A 31 -0.293 -1.445 -0.845 1.00 0.00 S ATOM 0 H CYS A 31 -1.318 0.673 -1.902 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.423 1.349 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.307 0.221 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.404 -0.102 0.204 1.00 0.00 H new ATOM 423 N LYS A 32 1.285 3.153 0.508 1.00 0.00 N ATOM 424 CA LYS A 32 2.181 4.299 0.414 1.00 0.00 C ATOM 425 C LYS A 32 3.484 3.954 1.132 1.00 0.00 C ATOM 426 O LYS A 32 3.452 3.408 2.223 1.00 0.00 O ATOM 427 CB LYS A 32 1.500 5.532 1.002 1.00 0.00 C ATOM 428 CG LYS A 32 1.838 6.819 0.270 1.00 0.00 C ATOM 429 CD LYS A 32 1.602 6.667 -1.231 1.00 0.00 C ATOM 430 CE LYS A 32 0.169 6.294 -1.563 1.00 0.00 C ATOM 431 NZ LYS A 32 -0.801 7.341 -1.134 1.00 0.00 N ATOM 0 H LYS A 32 1.064 2.869 1.462 1.00 0.00 H new ATOM 0 HA LYS A 32 2.416 4.530 -0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.420 5.385 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.789 5.632 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.228 7.634 0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.879 7.085 0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.855 7.602 -1.731 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.273 5.903 -1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.077 6.135 -2.637 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.080 5.350 -1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.758 7.074 -1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.782 7.428 -0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.541 8.252 -1.563 1.00 0.00 H new ATOM 445 N ARG A 33 4.613 4.184 0.475 1.00 0.00 N ATOM 446 CA ARG A 33 5.922 3.796 1.017 1.00 0.00 C ATOM 447 C ARG A 33 6.445 4.760 2.086 1.00 0.00 C ATOM 448 O ARG A 33 5.677 5.478 2.715 1.00 0.00 O ATOM 449 CB ARG A 33 6.917 3.683 -0.147 1.00 0.00 C ATOM 450 CG ARG A 33 7.981 2.613 0.045 1.00 0.00 C ATOM 451 CD ARG A 33 8.541 2.135 -1.288 1.00 0.00 C ATOM 452 NE ARG A 33 9.339 3.154 -1.972 1.00 0.00 N ATOM 453 CZ ARG A 33 9.822 3.013 -3.205 1.00 0.00 C ATOM 454 NH1 ARG A 33 9.483 1.955 -3.939 1.00 0.00 N ATOM 455 NH2 ARG A 33 10.624 3.939 -3.714 1.00 0.00 N ATOM 0 H ARG A 33 4.656 4.638 -0.437 1.00 0.00 H new ATOM 0 HA ARG A 33 5.807 2.836 1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.365 3.471 -1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.407 4.646 -0.286 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.790 3.009 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.555 1.768 0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.157 1.251 -1.121 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.717 1.832 -1.934 1.00 0.00 H new ATOM 0 HE ARG A 33 9.537 4.023 -1.475 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.852 1.250 -3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.854 1.849 -4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.871 4.760 -3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.994 3.830 -4.658 1.00 0.00 H new ATOM 469 N ASN A 34 7.766 4.753 2.274 1.00 0.00 N ATOM 470 CA ASN A 34 8.447 5.602 3.251 1.00 0.00 C ATOM 471 C ASN A 34 9.791 6.010 2.682 1.00 0.00 C ATOM 472 O ASN A 34 10.293 5.357 1.771 1.00 0.00 O ATOM 473 CB ASN A 34 8.648 4.883 4.571 1.00 0.00 C ATOM 474 CG ASN A 34 7.379 4.738 5.379 1.00 0.00 C ATOM 475 OD1 ASN A 34 6.694 5.716 5.670 1.00 0.00 O ATOM 476 ND2 ASN A 34 7.079 3.512 5.769 1.00 0.00 N ATOM 0 H ASN A 34 8.399 4.151 1.747 1.00 0.00 H new ATOM 0 HA ASN A 34 7.829 6.479 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.061 3.893 4.377 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.386 5.426 5.162 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.248 3.346 6.337 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.678 2.731 5.502 1.00 0.00 H new ATOM 483 N GLY A 35 10.336 7.127 3.157 1.00 0.00 N ATOM 484 CA GLY A 35 11.582 7.643 2.603 1.00 0.00 C ATOM 485 C GLY A 35 11.236 8.464 1.382 1.00 0.00 C ATOM 486 O GLY A 35 11.684 9.595 1.201 1.00 0.00 O ATOM 0 H GLY A 35 9.940 7.685 3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.104 8.254 3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.250 6.824 2.337 1.00 0.00 H new ATOM 490 N ASP A 36 10.343 7.875 0.611 1.00 0.00 N ATOM 491 CA ASP A 36 9.753 8.449 -0.578 1.00 0.00 C ATOM 492 C ASP A 36 8.283 8.003 -0.622 1.00 0.00 C ATOM 493 O ASP A 36 7.831 7.458 -1.628 1.00 0.00 O ATOM 494 CB ASP A 36 10.487 7.969 -1.839 1.00 0.00 C ATOM 495 CG ASP A 36 10.717 6.459 -1.874 1.00 0.00 C ATOM 496 OD1 ASP A 36 9.882 5.691 -1.339 1.00 0.00 O ATOM 497 OD2 ASP A 36 11.722 6.025 -2.472 1.00 0.00 O ATOM 0 H ASP A 36 9.994 6.937 0.808 1.00 0.00 H new ATOM 0 HA ASP A 36 9.830 9.536 -0.548 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.912 8.261 -2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.449 8.477 -1.905 1.00 0.00 H new ATOM 502 N PRO A 37 7.521 8.187 0.500 1.00 0.00 N ATOM 503 CA PRO A 37 6.113 7.752 0.617 1.00 0.00 C ATOM 504 C PRO A 37 5.260 8.051 -0.602 1.00 0.00 C ATOM 505 O PRO A 37 4.702 9.135 -0.774 1.00 0.00 O ATOM 506 CB PRO A 37 5.663 8.481 1.887 1.00 0.00 C ATOM 507 CG PRO A 37 6.886 8.326 2.708 1.00 0.00 C ATOM 508 CD PRO A 37 7.960 8.797 1.779 1.00 0.00 C ATOM 0 HA PRO A 37 6.005 6.669 0.677 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.412 9.526 1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.789 8.020 2.347 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.844 8.926 3.617 1.00 0.00 H new ATOM 0 HG3 PRO A 37 7.040 7.292 3.016 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.007 9.884 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 37 8.948 8.451 2.083 1.00 0.00 H new