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 Set 1.1: A 22 THR OG1 : rot 80:sc= 0.748 USER MOD Set 1.2: A 34 ASN : amide:sc= 0.693 K(o=1.4,f=0.0038) USER MOD Single : A 1 THR N :NH3+ 160:sc= -1.33 (180deg=-1.37) USER MOD Single : A 1 THR OG1 : rot 114:sc= 0.832 USER MOD Single : A 6 THR OG1 : rot 42:sc= 0.498 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 68:sc= 0.932 USER MOD Single : A 27 SER OG : rot -58:sc= 0.311 USER MOD Single : A 32 LYS NZ :NH3+ -167:sc= -0.0238 (180deg=-0.254) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.858 6.832 -1.167 1.00 0.00 N ATOM 2 CA THR A 1 4.189 6.868 -2.419 1.00 0.00 C ATOM 3 C THR A 1 3.898 5.421 -2.728 1.00 0.00 C ATOM 4 O THR A 1 4.333 4.559 -1.974 1.00 0.00 O ATOM 5 CB THR A 1 5.089 7.504 -3.509 1.00 0.00 C ATOM 6 OG1 THR A 1 5.686 8.703 -3.001 1.00 0.00 O ATOM 7 CG2 THR A 1 4.291 7.842 -4.763 1.00 0.00 C ATOM 0 H3 THR A 1 5.389 7.716 -1.032 1.00 0.00 H new ATOM 0 HA THR A 1 3.283 7.474 -2.391 1.00 0.00 H new ATOM 0 HB THR A 1 5.858 6.778 -3.772 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.655 8.579 -2.925 1.00 0.00 H new ATOM 0 HG21 THR A 1 4.953 8.286 -5.507 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.848 6.932 -5.169 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.501 8.550 -4.512 1.00 0.00 H new ATOM 15 N PHE A 2 3.154 5.165 -3.771 1.00 0.00 N ATOM 16 CA PHE A 2 2.778 3.813 -4.159 1.00 0.00 C ATOM 17 C PHE A 2 3.930 2.811 -3.981 1.00 0.00 C ATOM 18 O PHE A 2 4.854 2.756 -4.794 1.00 0.00 O ATOM 19 CB PHE A 2 2.303 3.855 -5.616 1.00 0.00 C ATOM 20 CG PHE A 2 2.098 2.515 -6.271 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.347 1.525 -5.660 1.00 0.00 C ATOM 22 CD2 PHE A 2 2.652 2.258 -7.516 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.156 0.305 -6.277 1.00 0.00 C ATOM 24 CE2 PHE A 2 2.463 1.040 -8.136 1.00 0.00 C ATOM 25 CZ PHE A 2 1.714 0.062 -7.516 1.00 0.00 C ATOM 0 H PHE A 2 2.784 5.889 -4.387 1.00 0.00 H new ATOM 0 HA PHE A 2 1.977 3.464 -3.507 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.364 4.407 -5.658 1.00 0.00 H new ATOM 0 HB3 PHE A 2 3.031 4.418 -6.201 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.906 1.709 -4.691 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.239 3.021 -8.006 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.570 -0.460 -5.790 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.901 0.853 -9.105 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.564 -0.892 -7.999 1.00 0.00 H new ATOM 35 N CYS A 3 3.866 2.055 -2.878 1.00 0.00 N ATOM 36 CA CYS A 3 4.887 1.062 -2.526 1.00 0.00 C ATOM 37 C CYS A 3 5.228 0.158 -3.711 1.00 0.00 C ATOM 38 O CYS A 3 6.325 0.231 -4.270 1.00 0.00 O ATOM 39 CB CYS A 3 4.415 0.173 -1.361 1.00 0.00 C ATOM 40 SG CYS A 3 3.792 1.041 0.117 1.00 0.00 S ATOM 0 H CYS A 3 3.103 2.115 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 3 5.775 1.622 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.627 -0.484 -1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.246 -0.464 -1.059 1.00 0.00 H new ATOM 45 N GLY A 4 4.275 -0.684 -4.073 1.00 0.00 N ATOM 46 CA GLY A 4 4.439 -1.612 -5.173 1.00 0.00 C ATOM 47 C GLY A 4 3.196 -2.453 -5.310 1.00 0.00 C ATOM 48 O GLY A 4 2.662 -2.634 -6.401 1.00 0.00 O ATOM 0 H GLY A 4 3.367 -0.742 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.626 -1.067 -6.098 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.305 -2.250 -4.999 1.00 0.00 H new ATOM 52 N GLU A 5 2.715 -2.926 -4.171 1.00 0.00 N ATOM 53 CA GLU A 5 1.495 -3.707 -4.113 1.00 0.00 C ATOM 54 C GLU A 5 0.307 -2.767 -4.017 1.00 0.00 C ATOM 55 O GLU A 5 0.477 -1.558 -3.841 1.00 0.00 O ATOM 56 CB GLU A 5 1.499 -4.613 -2.890 1.00 0.00 C ATOM 57 CG GLU A 5 2.419 -5.806 -2.998 1.00 0.00 C ATOM 58 CD GLU A 5 2.827 -6.307 -1.637 1.00 0.00 C ATOM 59 OE1 GLU A 5 2.984 -5.468 -0.722 1.00 0.00 O ATOM 60 OE2 GLU A 5 3.024 -7.522 -1.478 1.00 0.00 O ATOM 0 H GLU A 5 3.160 -2.779 -3.265 1.00 0.00 H new ATOM 0 HA GLU A 5 1.428 -4.319 -5.012 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.788 -4.025 -2.019 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.484 -4.968 -2.713 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.920 -6.604 -3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.307 -5.533 -3.569 1.00 0.00 H new ATOM 67 N THR A 6 -0.888 -3.314 -4.102 1.00 0.00 N ATOM 68 CA THR A 6 -2.079 -2.504 -3.994 1.00 0.00 C ATOM 69 C THR A 6 -3.035 -3.081 -2.965 1.00 0.00 C ATOM 70 O THR A 6 -3.630 -4.139 -3.180 1.00 0.00 O ATOM 71 CB THR A 6 -2.813 -2.385 -5.341 1.00 0.00 C ATOM 72 OG1 THR A 6 -3.060 -3.689 -5.883 1.00 0.00 O ATOM 73 CG2 THR A 6 -2.012 -1.559 -6.336 1.00 0.00 C ATOM 0 H THR A 6 -1.058 -4.310 -4.245 1.00 0.00 H new ATOM 0 HA THR A 6 -1.755 -1.512 -3.681 1.00 0.00 H new ATOM 0 HB THR A 6 -3.761 -1.879 -5.162 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.351 -4.291 -5.167 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.558 -1.494 -7.277 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.858 -0.557 -5.936 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.046 -2.034 -6.509 1.00 0.00 H new ATOM 81 N CYS A 7 -3.210 -2.366 -1.868 1.00 0.00 N ATOM 82 CA CYS A 7 -4.129 -2.787 -0.823 1.00 0.00 C ATOM 83 C CYS A 7 -5.533 -2.339 -1.212 1.00 0.00 C ATOM 84 O CYS A 7 -6.154 -1.514 -0.547 1.00 0.00 O ATOM 85 CB CYS A 7 -3.717 -2.236 0.559 1.00 0.00 C ATOM 86 SG CYS A 7 -3.103 -0.517 0.558 1.00 0.00 S ATOM 0 H CYS A 7 -2.727 -1.488 -1.676 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.103 -3.873 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.575 -2.298 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.943 -2.881 0.974 1.00 0.00 H new ATOM 91 N ARG A 8 -5.986 -2.860 -2.347 1.00 0.00 N ATOM 92 CA ARG A 8 -7.281 -2.507 -2.907 1.00 0.00 C ATOM 93 C ARG A 8 -8.408 -3.397 -2.428 1.00 0.00 C ATOM 94 O ARG A 8 -9.037 -3.125 -1.411 1.00 0.00 O ATOM 95 CB ARG A 8 -7.211 -2.538 -4.427 1.00 0.00 C ATOM 96 CG ARG A 8 -6.540 -1.311 -4.974 1.00 0.00 C ATOM 97 CD ARG A 8 -6.941 -1.042 -6.409 1.00 0.00 C ATOM 98 NE ARG A 8 -8.330 -0.606 -6.489 1.00 0.00 N ATOM 99 CZ ARG A 8 -8.983 -0.348 -7.616 1.00 0.00 C ATOM 100 NH1 ARG A 8 -8.383 -0.503 -8.794 1.00 0.00 N ATOM 101 NH2 ARG A 8 -10.239 0.065 -7.554 1.00 0.00 N ATOM 0 H ARG A 8 -5.465 -3.538 -2.903 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.508 -1.501 -2.555 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.666 -3.426 -4.749 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.218 -2.616 -4.837 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.798 -0.450 -4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.458 -1.432 -4.916 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.291 -0.278 -6.835 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.804 -1.945 -7.004 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.839 -0.490 -5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.415 -0.822 -8.835 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.891 -0.303 -9.655 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.693 0.181 -6.648 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.752 0.267 -8.412 1.00 0.00 H new ATOM 115 N VAL A 9 -8.679 -4.450 -3.182 1.00 0.00 N ATOM 116 CA VAL A 9 -9.758 -5.343 -2.829 1.00 0.00 C ATOM 117 C VAL A 9 -9.237 -6.395 -1.863 1.00 0.00 C ATOM 118 O VAL A 9 -9.938 -6.857 -0.966 1.00 0.00 O ATOM 119 CB VAL A 9 -10.374 -6.023 -4.072 1.00 0.00 C ATOM 120 CG1 VAL A 9 -11.565 -6.888 -3.684 1.00 0.00 C ATOM 121 CG2 VAL A 9 -10.781 -4.986 -5.107 1.00 0.00 C ATOM 0 H VAL A 9 -8.171 -4.701 -4.030 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.546 -4.757 -2.357 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.615 -6.669 -4.514 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.981 -7.356 -4.576 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.242 -7.661 -2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.326 -6.268 -3.211 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.212 -5.487 -5.974 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.519 -4.310 -4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.904 -4.417 -5.416 1.00 0.00 H new ATOM 131 N ILE A 10 -7.967 -6.711 -2.037 1.00 0.00 N ATOM 132 CA ILE A 10 -7.258 -7.643 -1.181 1.00 0.00 C ATOM 133 C ILE A 10 -6.042 -6.906 -0.635 1.00 0.00 C ATOM 134 O ILE A 10 -4.932 -7.039 -1.149 1.00 0.00 O ATOM 135 CB ILE A 10 -6.831 -8.929 -1.929 1.00 0.00 C ATOM 136 CG1 ILE A 10 -6.264 -8.594 -3.317 1.00 0.00 C ATOM 137 CG2 ILE A 10 -8.009 -9.886 -2.044 1.00 0.00 C ATOM 138 CD1 ILE A 10 -5.750 -9.800 -4.075 1.00 0.00 C ATOM 0 H ILE A 10 -7.393 -6.323 -2.785 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.916 -7.975 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.043 -9.416 -1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.040 -8.108 -3.909 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.453 -7.875 -3.204 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.696 -10.787 -2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.359 -10.153 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.817 -9.404 -2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.366 -9.484 -5.045 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.951 -10.274 -3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.563 -10.511 -4.221 1.00 0.00 H new ATOM 150 N PRO A 11 -6.266 -6.034 0.360 1.00 0.00 N ATOM 151 CA PRO A 11 -5.218 -5.185 0.931 1.00 0.00 C ATOM 152 C PRO A 11 -4.129 -5.914 1.701 1.00 0.00 C ATOM 153 O PRO A 11 -3.809 -7.072 1.438 1.00 0.00 O ATOM 154 CB PRO A 11 -5.984 -4.252 1.873 1.00 0.00 C ATOM 155 CG PRO A 11 -7.388 -4.318 1.410 1.00 0.00 C ATOM 156 CD PRO A 11 -7.576 -5.731 0.961 1.00 0.00 C ATOM 0 HA PRO A 11 -4.670 -4.691 0.128 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.894 -4.575 2.910 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.598 -3.234 1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.081 -4.062 2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.569 -3.617 0.596 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.808 -6.397 1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.388 -5.826 0.240 1.00 0.00 H new ATOM 164 N VAL A 12 -3.559 -5.179 2.648 1.00 0.00 N ATOM 165 CA VAL A 12 -2.480 -5.656 3.490 1.00 0.00 C ATOM 166 C VAL A 12 -1.254 -5.974 2.647 1.00 0.00 C ATOM 167 O VAL A 12 -0.902 -7.133 2.435 1.00 0.00 O ATOM 168 CB VAL A 12 -2.870 -6.888 4.343 1.00 0.00 C ATOM 169 CG1 VAL A 12 -1.803 -7.179 5.391 1.00 0.00 C ATOM 170 CG2 VAL A 12 -4.226 -6.686 5.005 1.00 0.00 C ATOM 0 H VAL A 12 -3.841 -4.220 2.852 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.253 -4.850 4.187 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.942 -7.748 3.677 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.098 -8.048 5.979 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.853 -7.380 4.897 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.694 -6.317 6.049 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.476 -7.566 5.598 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.188 -5.810 5.653 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.987 -6.537 4.238 1.00 0.00 H new ATOM 180 N CYS A 13 -0.625 -4.916 2.161 1.00 0.00 N ATOM 181 CA CYS A 13 0.565 -5.026 1.327 1.00 0.00 C ATOM 182 C CYS A 13 1.638 -5.813 2.091 1.00 0.00 C ATOM 183 O CYS A 13 2.213 -5.298 3.045 1.00 0.00 O ATOM 184 CB CYS A 13 1.068 -3.612 1.023 1.00 0.00 C ATOM 185 SG CYS A 13 -0.258 -2.349 1.048 1.00 0.00 S ATOM 0 H CYS A 13 -0.924 -3.956 2.333 1.00 0.00 H new ATOM 0 HA CYS A 13 0.339 -5.545 0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.832 -3.341 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.546 -3.607 0.044 1.00 0.00 H new ATOM 190 N THR A 14 1.868 -7.068 1.711 1.00 0.00 N ATOM 191 CA THR A 14 2.829 -7.915 2.417 1.00 0.00 C ATOM 192 C THR A 14 4.292 -7.637 2.038 1.00 0.00 C ATOM 193 O THR A 14 5.165 -7.655 2.906 1.00 0.00 O ATOM 194 CB THR A 14 2.505 -9.422 2.241 1.00 0.00 C ATOM 195 OG1 THR A 14 3.502 -10.225 2.888 1.00 0.00 O ATOM 196 CG2 THR A 14 2.405 -9.817 0.773 1.00 0.00 C ATOM 0 H THR A 14 1.405 -7.520 0.922 1.00 0.00 H new ATOM 0 HA THR A 14 2.721 -7.651 3.469 1.00 0.00 H new ATOM 0 HB THR A 14 1.534 -9.598 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.285 -11.173 2.771 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.177 -10.880 0.697 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.613 -9.241 0.294 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.353 -9.613 0.276 1.00 0.00 H new ATOM 204 N TYR A 15 4.572 -7.376 0.768 1.00 0.00 N ATOM 205 CA TYR A 15 5.939 -7.095 0.336 1.00 0.00 C ATOM 206 C TYR A 15 6.284 -5.659 0.688 1.00 0.00 C ATOM 207 O TYR A 15 7.374 -5.358 1.176 1.00 0.00 O ATOM 208 CB TYR A 15 6.089 -7.332 -1.172 1.00 0.00 C ATOM 209 CG TYR A 15 7.488 -7.104 -1.703 1.00 0.00 C ATOM 210 CD1 TYR A 15 8.587 -7.729 -1.126 1.00 0.00 C ATOM 211 CD2 TYR A 15 7.706 -6.267 -2.791 1.00 0.00 C ATOM 212 CE1 TYR A 15 9.863 -7.523 -1.616 1.00 0.00 C ATOM 213 CE2 TYR A 15 8.978 -6.059 -3.287 1.00 0.00 C ATOM 214 CZ TYR A 15 10.052 -6.688 -2.697 1.00 0.00 C ATOM 215 OH TYR A 15 11.321 -6.483 -3.189 1.00 0.00 O ATOM 0 H TYR A 15 3.877 -7.352 0.021 1.00 0.00 H new ATOM 0 HA TYR A 15 6.626 -7.769 0.848 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.789 -8.355 -1.399 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.400 -6.674 -1.702 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.442 -8.386 -0.281 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.867 -5.771 -3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 15 10.707 -8.013 -1.155 1.00 0.00 H new ATOM 0 HE2 TYR A 15 9.130 -5.406 -4.134 1.00 0.00 H new ATOM 0 HH TYR A 15 11.281 -5.869 -3.952 1.00 0.00 H new ATOM 225 N SER A 16 5.320 -4.784 0.459 1.00 0.00 N ATOM 226 CA SER A 16 5.456 -3.370 0.759 1.00 0.00 C ATOM 227 C SER A 16 5.588 -3.165 2.264 1.00 0.00 C ATOM 228 O SER A 16 6.152 -2.170 2.723 1.00 0.00 O ATOM 229 CB SER A 16 4.242 -2.623 0.205 1.00 0.00 C ATOM 230 OG SER A 16 3.964 -3.020 -1.129 1.00 0.00 O ATOM 0 H SER A 16 4.417 -5.036 0.058 1.00 0.00 H new ATOM 0 HA SER A 16 6.357 -2.975 0.289 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.373 -2.817 0.834 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.426 -1.549 0.238 1.00 0.00 H new ATOM 0 HG SER A 16 3.651 -3.949 -1.135 1.00 0.00 H new ATOM 236 N ALA A 17 5.080 -4.128 3.028 1.00 0.00 N ATOM 237 CA ALA A 17 5.144 -4.070 4.484 1.00 0.00 C ATOM 238 C ALA A 17 6.587 -4.034 4.993 1.00 0.00 C ATOM 239 O ALA A 17 6.821 -3.695 6.149 1.00 0.00 O ATOM 240 CB ALA A 17 4.402 -5.243 5.105 1.00 0.00 C ATOM 0 H ALA A 17 4.618 -4.960 2.661 1.00 0.00 H new ATOM 0 HA ALA A 17 4.660 -3.142 4.787 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.463 -5.178 6.191 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.356 -5.216 4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.854 -6.177 4.771 1.00 0.00 H new ATOM 246 N ALA A 18 7.554 -4.372 4.129 1.00 0.00 N ATOM 247 CA ALA A 18 8.969 -4.345 4.513 1.00 0.00 C ATOM 248 C ALA A 18 9.340 -2.942 4.981 1.00 0.00 C ATOM 249 O ALA A 18 9.983 -2.758 6.012 1.00 0.00 O ATOM 250 CB ALA A 18 9.850 -4.772 3.348 1.00 0.00 C ATOM 0 H ALA A 18 7.383 -4.665 3.167 1.00 0.00 H new ATOM 0 HA ALA A 18 9.131 -5.049 5.329 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.896 -4.745 3.654 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.587 -5.785 3.045 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.700 -4.092 2.510 1.00 0.00 H new ATOM 256 N LEU A 19 8.863 -1.959 4.230 1.00 0.00 N ATOM 257 CA LEU A 19 9.054 -0.551 4.559 1.00 0.00 C ATOM 258 C LEU A 19 8.053 -0.109 5.599 1.00 0.00 C ATOM 259 O LEU A 19 8.159 0.974 6.166 1.00 0.00 O ATOM 260 CB LEU A 19 8.888 0.324 3.315 1.00 0.00 C ATOM 261 CG LEU A 19 10.172 0.699 2.582 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.046 -0.521 2.329 1.00 0.00 C ATOM 263 CD2 LEU A 19 9.845 1.400 1.273 1.00 0.00 C ATOM 0 H LEU A 19 8.331 -2.115 3.373 1.00 0.00 H new ATOM 0 HA LEU A 19 10.065 -0.438 4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.233 -0.195 2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.379 1.243 3.607 1.00 0.00 H new ATOM 0 HG LEU A 19 10.734 1.382 3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.952 -0.217 1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.314 -0.980 3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.499 -1.241 1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.770 1.662 0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.256 0.735 0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.274 2.306 1.478 1.00 0.00 H new ATOM 275 N GLY A 20 7.055 -0.938 5.791 1.00 0.00 N ATOM 276 CA GLY A 20 5.985 -0.635 6.703 1.00 0.00 C ATOM 277 C GLY A 20 4.784 -0.215 5.908 1.00 0.00 C ATOM 278 O GLY A 20 3.713 -0.809 6.014 1.00 0.00 O ATOM 0 H GLY A 20 6.964 -1.838 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.749 -1.507 7.313 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.284 0.160 7.386 1.00 0.00 H new ATOM 282 N CYS A 21 5.009 0.790 5.066 1.00 0.00 N ATOM 283 CA CYS A 21 3.999 1.330 4.172 1.00 0.00 C ATOM 284 C CYS A 21 2.809 1.937 4.943 1.00 0.00 C ATOM 285 O CYS A 21 2.272 1.361 5.883 1.00 0.00 O ATOM 286 CB CYS A 21 3.606 0.264 3.126 1.00 0.00 C ATOM 287 SG CYS A 21 4.769 0.198 1.700 1.00 0.00 S ATOM 0 H CYS A 21 5.913 1.256 4.987 1.00 0.00 H new ATOM 0 HA CYS A 21 4.416 2.172 3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.572 -0.714 3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.601 0.475 2.760 1.00 0.00 H new ATOM 292 N THR A 22 2.450 3.149 4.544 1.00 0.00 N ATOM 293 CA THR A 22 1.388 3.926 5.171 1.00 0.00 C ATOM 294 C THR A 22 0.019 3.620 4.578 1.00 0.00 C ATOM 295 O THR A 22 -0.948 4.329 4.851 1.00 0.00 O ATOM 296 CB THR A 22 1.648 5.400 4.911 1.00 0.00 C ATOM 297 OG1 THR A 22 3.056 5.664 4.927 1.00 0.00 O ATOM 298 CG2 THR A 22 0.952 6.295 5.929 1.00 0.00 C ATOM 0 H THR A 22 2.896 3.629 3.762 1.00 0.00 H new ATOM 0 HA THR A 22 1.387 3.673 6.231 1.00 0.00 H new ATOM 0 HB THR A 22 1.238 5.630 3.928 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.448 5.403 4.067 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.167 7.339 5.702 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.124 6.128 5.884 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.315 6.059 6.929 1.00 0.00 H new ATOM 306 N CYS A 23 -0.032 2.585 3.753 1.00 0.00 N ATOM 307 CA CYS A 23 -1.270 2.150 3.087 1.00 0.00 C ATOM 308 C CYS A 23 -2.479 2.333 4.015 1.00 0.00 C ATOM 309 O CYS A 23 -2.407 2.016 5.203 1.00 0.00 O ATOM 310 CB CYS A 23 -1.190 0.677 2.667 1.00 0.00 C ATOM 311 SG CYS A 23 -2.825 -0.132 2.533 1.00 0.00 S ATOM 0 H CYS A 23 0.782 2.016 3.520 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.390 2.769 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.679 0.608 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.582 0.133 3.390 1.00 0.00 H new ATOM 316 N ASP A 24 -3.560 2.874 3.478 1.00 0.00 N ATOM 317 CA ASP A 24 -4.757 3.145 4.277 1.00 0.00 C ATOM 318 C ASP A 24 -5.711 1.947 4.337 1.00 0.00 C ATOM 319 O ASP A 24 -5.761 1.247 5.347 1.00 0.00 O ATOM 320 CB ASP A 24 -5.489 4.360 3.688 1.00 0.00 C ATOM 321 CG ASP A 24 -6.651 4.853 4.539 1.00 0.00 C ATOM 322 OD1 ASP A 24 -6.753 4.470 5.721 1.00 0.00 O ATOM 323 OD2 ASP A 24 -7.462 5.651 4.026 1.00 0.00 O ATOM 0 H ASP A 24 -3.639 3.136 2.495 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.434 3.347 5.298 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.776 5.174 3.558 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.861 4.102 2.697 1.00 0.00 H new ATOM 328 N ASP A 25 -6.482 1.753 3.263 1.00 0.00 N ATOM 329 CA ASP A 25 -7.493 0.683 3.174 1.00 0.00 C ATOM 330 C ASP A 25 -8.639 0.985 4.096 1.00 0.00 C ATOM 331 O ASP A 25 -8.507 1.026 5.318 1.00 0.00 O ATOM 332 CB ASP A 25 -6.934 -0.719 3.463 1.00 0.00 C ATOM 333 CG ASP A 25 -8.023 -1.779 3.480 1.00 0.00 C ATOM 334 OD1 ASP A 25 -9.086 -1.560 2.850 1.00 0.00 O ATOM 335 OD2 ASP A 25 -7.799 -2.847 4.088 1.00 0.00 O ATOM 0 H ASP A 25 -6.426 2.333 2.426 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.836 0.666 2.140 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.192 -0.975 2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.421 -0.713 4.425 1.00 0.00 H new ATOM 340 N ARG A 26 -9.774 1.215 3.474 1.00 0.00 N ATOM 341 CA ARG A 26 -10.986 1.555 4.192 1.00 0.00 C ATOM 342 C ARG A 26 -12.174 1.141 3.355 1.00 0.00 C ATOM 343 O ARG A 26 -13.103 0.477 3.808 1.00 0.00 O ATOM 344 CB ARG A 26 -11.045 3.069 4.403 1.00 0.00 C ATOM 345 CG ARG A 26 -9.801 3.689 5.022 1.00 0.00 C ATOM 346 CD ARG A 26 -9.737 3.475 6.527 1.00 0.00 C ATOM 347 NE ARG A 26 -10.346 4.584 7.263 1.00 0.00 N ATOM 348 CZ ARG A 26 -9.822 5.813 7.323 1.00 0.00 C ATOM 349 NH1 ARG A 26 -8.642 6.071 6.766 1.00 0.00 N ATOM 350 NH2 ARG A 26 -10.472 6.780 7.963 1.00 0.00 N ATOM 0 H ARG A 26 -9.885 1.172 2.461 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.998 1.046 5.156 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -11.228 3.546 3.440 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.900 3.297 5.040 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.914 3.258 4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.786 4.758 4.808 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.246 2.546 6.783 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.697 3.363 6.834 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.220 4.409 7.759 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.130 5.329 6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.249 7.011 6.816 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.369 6.584 8.407 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.074 7.718 8.010 1.00 0.00 H new ATOM 364 N SER A 27 -12.091 1.553 2.114 1.00 0.00 N ATOM 365 CA SER A 27 -13.079 1.280 1.107 1.00 0.00 C ATOM 366 C SER A 27 -12.327 1.308 -0.203 1.00 0.00 C ATOM 367 O SER A 27 -12.748 1.943 -1.172 1.00 0.00 O ATOM 368 CB SER A 27 -14.198 2.328 1.139 1.00 0.00 C ATOM 369 OG SER A 27 -15.190 2.059 0.164 1.00 0.00 O ATOM 0 H SER A 27 -11.306 2.106 1.769 1.00 0.00 H new ATOM 0 HA SER A 27 -13.570 0.319 1.264 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.654 2.344 2.129 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.776 3.318 0.966 1.00 0.00 H new ATOM 0 HG SER A 27 -14.777 2.034 -0.725 1.00 0.00 H new ATOM 375 N ASP A 28 -11.171 0.632 -0.158 1.00 0.00 N ATOM 376 CA ASP A 28 -10.226 0.533 -1.268 1.00 0.00 C ATOM 377 C ASP A 28 -9.298 1.754 -1.268 1.00 0.00 C ATOM 378 O ASP A 28 -9.719 2.863 -0.931 1.00 0.00 O ATOM 379 CB ASP A 28 -10.965 0.371 -2.613 1.00 0.00 C ATOM 380 CG ASP A 28 -10.063 0.078 -3.796 1.00 0.00 C ATOM 381 OD1 ASP A 28 -8.847 -0.088 -3.605 1.00 0.00 O ATOM 382 OD2 ASP A 28 -10.579 -0.007 -4.933 1.00 0.00 O ATOM 0 H ASP A 28 -10.864 0.128 0.674 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.614 -0.359 -1.136 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.692 -0.435 -2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -11.526 1.283 -2.817 1.00 0.00 H new ATOM 387 N GLY A 29 -8.029 1.541 -1.612 1.00 0.00 N ATOM 388 CA GLY A 29 -7.069 2.629 -1.620 1.00 0.00 C ATOM 389 C GLY A 29 -5.813 2.322 -2.407 1.00 0.00 C ATOM 390 O GLY A 29 -5.877 1.957 -3.581 1.00 0.00 O ATOM 0 H GLY A 29 -7.650 0.634 -1.885 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.542 3.517 -2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.795 2.868 -0.593 1.00 0.00 H new ATOM 394 N LEU A 30 -4.662 2.513 -1.764 1.00 0.00 N ATOM 395 CA LEU A 30 -3.379 2.304 -2.416 1.00 0.00 C ATOM 396 C LEU A 30 -2.248 2.265 -1.374 1.00 0.00 C ATOM 397 O LEU A 30 -2.241 3.065 -0.435 1.00 0.00 O ATOM 398 CB LEU A 30 -3.176 3.466 -3.402 1.00 0.00 C ATOM 399 CG LEU A 30 -2.130 3.273 -4.504 1.00 0.00 C ATOM 400 CD1 LEU A 30 -0.734 3.518 -3.976 1.00 0.00 C ATOM 401 CD2 LEU A 30 -2.238 1.883 -5.108 1.00 0.00 C ATOM 0 H LEU A 30 -4.596 2.812 -0.791 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.363 1.351 -2.944 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.134 3.676 -3.878 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.903 4.352 -2.829 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.327 4.005 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.011 3.374 -4.779 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.661 4.539 -3.600 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.523 2.818 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.486 1.766 -5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.074 1.135 -4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.231 1.749 -5.537 1.00 0.00 H new ATOM 413 N CYS A 31 -1.297 1.339 -1.537 1.00 0.00 N ATOM 414 CA CYS A 31 -0.173 1.215 -0.600 1.00 0.00 C ATOM 415 C CYS A 31 0.811 2.367 -0.777 1.00 0.00 C ATOM 416 O CYS A 31 1.289 2.615 -1.880 1.00 0.00 O ATOM 417 CB CYS A 31 0.603 -0.091 -0.812 1.00 0.00 C ATOM 418 SG CYS A 31 -0.390 -1.620 -0.843 1.00 0.00 S ATOM 0 H CYS A 31 -1.282 0.667 -2.304 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.605 1.228 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.148 -0.017 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.346 -0.181 -0.020 1.00 0.00 H new ATOM 423 N LYS A 32 1.148 3.042 0.307 1.00 0.00 N ATOM 424 CA LYS A 32 2.111 4.136 0.258 1.00 0.00 C ATOM 425 C LYS A 32 3.321 3.772 1.117 1.00 0.00 C ATOM 426 O LYS A 32 3.159 3.122 2.124 1.00 0.00 O ATOM 427 CB LYS A 32 1.449 5.428 0.723 1.00 0.00 C ATOM 428 CG LYS A 32 1.251 6.425 -0.409 1.00 0.00 C ATOM 429 CD LYS A 32 0.474 5.794 -1.557 1.00 0.00 C ATOM 430 CE LYS A 32 0.414 6.687 -2.778 1.00 0.00 C ATOM 431 NZ LYS A 32 0.176 8.115 -2.422 1.00 0.00 N ATOM 0 H LYS A 32 0.770 2.854 1.236 1.00 0.00 H new ATOM 0 HA LYS A 32 2.454 4.296 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.483 5.196 1.171 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.060 5.885 1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.716 7.300 -0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.220 6.772 -0.767 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.938 4.846 -1.827 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.540 5.570 -1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.349 6.604 -3.333 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.381 6.342 -3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.076 8.649 -3.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.602 8.176 -1.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.039 8.517 -2.004 1.00 0.00 H new ATOM 445 N ARG A 33 4.528 4.111 0.673 1.00 0.00 N ATOM 446 CA ARG A 33 5.761 3.720 1.385 1.00 0.00 C ATOM 447 C ARG A 33 6.041 4.576 2.622 1.00 0.00 C ATOM 448 O ARG A 33 5.133 5.048 3.287 1.00 0.00 O ATOM 449 CB ARG A 33 6.967 3.848 0.443 1.00 0.00 C ATOM 450 CG ARG A 33 6.812 3.143 -0.889 1.00 0.00 C ATOM 451 CD ARG A 33 7.773 3.710 -1.926 1.00 0.00 C ATOM 452 NE ARG A 33 7.526 3.166 -3.259 1.00 0.00 N ATOM 453 CZ ARG A 33 8.070 3.650 -4.377 1.00 0.00 C ATOM 454 NH1 ARG A 33 8.848 4.728 -4.342 1.00 0.00 N ATOM 455 NH2 ARG A 33 7.807 3.064 -5.540 1.00 0.00 N ATOM 0 H ARG A 33 4.688 4.655 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 33 5.610 2.691 1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.155 4.906 0.258 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.848 3.451 0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.997 2.076 -0.763 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.787 3.249 -1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.676 4.795 -1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.798 3.489 -1.629 1.00 0.00 H new ATOM 0 HE ARG A 33 6.898 2.366 -3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.034 5.194 -3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.258 5.089 -5.203 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.193 2.250 -5.574 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.219 3.428 -6.399 1.00 0.00 H new ATOM 469 N ASN A 34 7.332 4.768 2.888 1.00 0.00 N ATOM 470 CA ASN A 34 7.839 5.568 4.004 1.00 0.00 C ATOM 471 C ASN A 34 9.169 6.139 3.555 1.00 0.00 C ATOM 472 O ASN A 34 9.871 5.495 2.774 1.00 0.00 O ATOM 473 CB ASN A 34 8.036 4.732 5.256 1.00 0.00 C ATOM 474 CG ASN A 34 6.745 4.356 5.956 1.00 0.00 C ATOM 475 OD1 ASN A 34 5.901 5.203 6.237 1.00 0.00 O ATOM 476 ND2 ASN A 34 6.603 3.078 6.268 1.00 0.00 N ATOM 0 H ASN A 34 8.074 4.361 2.319 1.00 0.00 H new ATOM 0 HA ASN A 34 7.122 6.349 4.258 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.572 3.821 4.991 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.668 5.283 5.953 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.767 2.763 6.761 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.329 2.408 6.015 1.00 0.00 H new ATOM 483 N GLY A 35 9.483 7.366 3.952 1.00 0.00 N ATOM 484 CA GLY A 35 10.701 8.010 3.465 1.00 0.00 C ATOM 485 C GLY A 35 10.398 8.606 2.105 1.00 0.00 C ATOM 486 O GLY A 35 10.716 9.754 1.809 1.00 0.00 O ATOM 0 H GLY A 35 8.926 7.927 4.596 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.026 8.786 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.513 7.286 3.393 1.00 0.00 H new ATOM 490 N ASP A 36 9.684 7.798 1.342 1.00 0.00 N ATOM 491 CA ASP A 36 9.163 8.124 0.030 1.00 0.00 C ATOM 492 C ASP A 36 7.744 7.534 -0.029 1.00 0.00 C ATOM 493 O ASP A 36 7.446 6.687 -0.871 1.00 0.00 O ATOM 494 CB ASP A 36 10.049 7.519 -1.073 1.00 0.00 C ATOM 495 CG ASP A 36 9.487 7.698 -2.481 1.00 0.00 C ATOM 496 OD1 ASP A 36 8.555 8.511 -2.669 1.00 0.00 O ATOM 497 OD2 ASP A 36 9.980 7.007 -3.401 1.00 0.00 O ATOM 0 H ASP A 36 9.441 6.852 1.636 1.00 0.00 H new ATOM 0 HA ASP A 36 9.149 9.202 -0.132 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.037 7.977 -1.025 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.181 6.455 -0.877 1.00 0.00 H new ATOM 502 N PRO A 37 6.862 7.897 0.943 1.00 0.00 N ATOM 503 CA PRO A 37 5.494 7.354 1.045 1.00 0.00 C ATOM 504 C PRO A 37 4.634 7.657 -0.170 1.00 0.00 C ATOM 505 O PRO A 37 3.802 8.567 -0.193 1.00 0.00 O ATOM 506 CB PRO A 37 4.969 7.994 2.338 1.00 0.00 C ATOM 507 CG PRO A 37 6.231 8.146 3.098 1.00 0.00 C ATOM 508 CD PRO A 37 7.121 8.789 2.087 1.00 0.00 C ATOM 0 HA PRO A 37 5.473 6.265 1.075 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.477 8.950 2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.250 7.357 2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.102 8.768 3.984 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.623 7.187 3.436 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.846 9.824 1.883 1.00 0.00 H new ATOM 0 HD3 PRO A 37 8.168 8.791 2.390 1.00 0.00 H new