USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 THR OG1 : rot 67:sc= -1.93! USER MOD Set 1.2: A 48 HIS : no HD1:sc= -16.7! C(o=-19!,f=-25!) USER MOD Single : A 2 THR OG1 : rot -52:sc= 1.22 USER MOD Single : A 5 THR OG1 : rot -13:sc= 0.208! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 14 GLN : amide:sc= -0.221 K(o=-0.22,f=-2.6!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.318 K(o=-0.32,f=-2.2!) USER MOD Single : A 23 GLN : amide:sc= -0.0391 X(o=-0.039,f=-0.35) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 170:sc= -1.11 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 8.831 8.831 1.155 1.00 0.00 N ATOM 2 CA THR A 2 7.688 8.033 1.673 1.00 0.00 C ATOM 3 C THR A 2 7.403 6.828 0.780 1.00 0.00 C ATOM 4 O THR A 2 6.291 6.298 0.774 1.00 0.00 O ATOM 5 CB THR A 2 6.457 8.939 1.745 1.00 0.00 C ATOM 6 OG1 THR A 2 5.320 8.207 2.166 1.00 0.00 O ATOM 7 CG2 THR A 2 6.118 9.592 0.423 1.00 0.00 C ATOM 0 HA THR A 2 7.937 7.653 2.664 1.00 0.00 H new ATOM 0 HB THR A 2 6.713 9.718 2.463 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.218 7.410 1.605 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.236 10.221 0.543 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.958 10.204 0.094 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.916 8.822 -0.322 1.00 0.00 H new ATOM 17 N ASP A 3 8.413 6.398 0.029 1.00 0.00 N ATOM 18 CA ASP A 3 8.266 5.254 -0.863 1.00 0.00 C ATOM 19 C ASP A 3 9.289 4.173 -0.536 1.00 0.00 C ATOM 20 O ASP A 3 10.469 4.460 -0.333 1.00 0.00 O ATOM 21 CB ASP A 3 8.420 5.695 -2.320 1.00 0.00 C ATOM 22 CG ASP A 3 9.782 6.298 -2.601 1.00 0.00 C ATOM 23 OD1 ASP A 3 10.747 5.526 -2.781 1.00 0.00 O ATOM 24 OD2 ASP A 3 9.884 7.542 -2.641 1.00 0.00 O ATOM 0 H ASP A 3 9.340 6.824 0.021 1.00 0.00 H new ATOM 0 HA ASP A 3 7.269 4.839 -0.719 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.263 4.838 -2.975 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.646 6.425 -2.560 1.00 0.00 H new ATOM 29 N VAL A 4 8.830 2.926 -0.490 1.00 0.00 N ATOM 30 CA VAL A 4 9.700 1.798 -0.195 1.00 0.00 C ATOM 31 C VAL A 4 9.276 0.593 -1.018 1.00 0.00 C ATOM 32 O VAL A 4 8.279 0.650 -1.737 1.00 0.00 O ATOM 33 CB VAL A 4 9.685 1.423 1.304 1.00 0.00 C ATOM 34 CG1 VAL A 4 11.033 0.859 1.724 1.00 0.00 C ATOM 35 CG2 VAL A 4 9.314 2.624 2.164 1.00 0.00 C ATOM 0 H VAL A 4 7.856 2.673 -0.654 1.00 0.00 H new ATOM 0 HA VAL A 4 10.716 2.096 -0.454 1.00 0.00 H new ATOM 0 HB VAL A 4 8.926 0.655 1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.005 0.600 2.782 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.253 -0.033 1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.809 1.605 1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.311 2.332 3.214 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.042 3.420 2.011 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.323 2.980 1.883 1.00 0.00 H new ATOM 45 N THR A 5 10.030 -0.494 -0.926 1.00 0.00 N ATOM 46 CA THR A 5 9.699 -1.691 -1.686 1.00 0.00 C ATOM 47 C THR A 5 8.636 -2.517 -0.971 1.00 0.00 C ATOM 48 O THR A 5 8.788 -2.896 0.190 1.00 0.00 O ATOM 49 CB THR A 5 10.944 -2.537 -1.963 1.00 0.00 C ATOM 50 OG1 THR A 5 11.104 -3.546 -0.979 1.00 0.00 O ATOM 51 CG2 THR A 5 12.228 -1.733 -2.008 1.00 0.00 C ATOM 0 H THR A 5 10.863 -0.572 -0.342 1.00 0.00 H new ATOM 0 HA THR A 5 9.293 -1.368 -2.645 1.00 0.00 H new ATOM 0 HB THR A 5 10.773 -2.971 -2.948 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.514 -3.358 -0.219 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.067 -2.399 -2.208 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.161 -0.985 -2.798 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.380 -1.236 -1.050 1.00 0.00 H new ATOM 59 N ILE A 6 7.561 -2.786 -1.695 1.00 0.00 N ATOM 60 CA ILE A 6 6.440 -3.560 -1.187 1.00 0.00 C ATOM 61 C ILE A 6 6.869 -4.922 -0.682 1.00 0.00 C ATOM 62 O ILE A 6 7.858 -5.493 -1.157 1.00 0.00 O ATOM 63 CB ILE A 6 5.326 -3.741 -2.238 1.00 0.00 C ATOM 64 CG1 ILE A 6 4.019 -4.098 -1.526 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.690 -4.776 -3.293 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.637 -5.561 -1.605 1.00 0.00 C ATOM 0 H ILE A 6 7.441 -2.471 -2.658 1.00 0.00 H new ATOM 0 HA ILE A 6 6.043 -2.981 -0.353 1.00 0.00 H new ATOM 0 HB ILE A 6 5.199 -2.800 -2.774 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.103 -3.814 -0.477 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.213 -3.502 -1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.874 -4.867 -4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.596 -4.463 -3.812 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.861 -5.740 -2.813 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.699 -5.721 -1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.517 -5.850 -2.649 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.420 -6.167 -1.149 1.00 0.00 H new ATOM 78 N LYS A 7 6.091 -5.415 0.286 1.00 0.00 N ATOM 79 CA LYS A 7 6.319 -6.711 0.939 1.00 0.00 C ATOM 80 C LYS A 7 6.935 -6.471 2.311 1.00 0.00 C ATOM 81 O LYS A 7 6.250 -6.580 3.328 1.00 0.00 O ATOM 82 CB LYS A 7 7.199 -7.648 0.104 1.00 0.00 C ATOM 83 CG LYS A 7 6.969 -9.122 0.398 1.00 0.00 C ATOM 84 CD LYS A 7 7.768 -9.583 1.605 1.00 0.00 C ATOM 85 CE LYS A 7 7.193 -10.861 2.196 1.00 0.00 C ATOM 86 NZ LYS A 7 8.261 -11.786 2.663 1.00 0.00 N ATOM 0 H LYS A 7 5.274 -4.920 0.644 1.00 0.00 H new ATOM 0 HA LYS A 7 5.356 -7.212 1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.010 -7.463 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.246 -7.409 0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.908 -9.297 0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.249 -9.715 -0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.805 -9.749 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.771 -8.799 2.362 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.538 -10.612 3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.580 -11.363 1.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.828 -12.645 3.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.872 -12.044 1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.831 -11.317 3.395 1.00 0.00 H new ATOM 100 N THR A 8 8.213 -6.088 2.344 1.00 0.00 N ATOM 101 CA THR A 8 8.859 -5.775 3.613 1.00 0.00 C ATOM 102 C THR A 8 8.057 -4.659 4.266 1.00 0.00 C ATOM 103 O THR A 8 7.716 -4.711 5.447 1.00 0.00 O ATOM 104 CB THR A 8 10.310 -5.340 3.396 1.00 0.00 C ATOM 105 OG1 THR A 8 10.910 -6.096 2.358 1.00 0.00 O ATOM 106 CG2 THR A 8 11.172 -5.492 4.631 1.00 0.00 C ATOM 0 H THR A 8 8.809 -5.989 1.522 1.00 0.00 H new ATOM 0 HA THR A 8 8.883 -6.657 4.253 1.00 0.00 H new ATOM 0 HB THR A 8 10.259 -4.283 3.136 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.837 -5.802 2.233 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.188 -5.166 4.408 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.764 -4.882 5.437 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.186 -6.538 4.939 1.00 0.00 H new ATOM 114 N LEU A 9 7.707 -3.685 3.434 1.00 0.00 N ATOM 115 CA LEU A 9 6.877 -2.563 3.834 1.00 0.00 C ATOM 116 C LEU A 9 5.461 -3.072 4.063 1.00 0.00 C ATOM 117 O LEU A 9 4.814 -2.745 5.061 1.00 0.00 O ATOM 118 CB LEU A 9 6.880 -1.468 2.768 1.00 0.00 C ATOM 119 CG LEU A 9 6.556 -0.064 3.286 1.00 0.00 C ATOM 120 CD1 LEU A 9 7.589 0.378 4.312 1.00 0.00 C ATOM 121 CD2 LEU A 9 6.488 0.926 2.135 1.00 0.00 C ATOM 0 H LEU A 9 7.995 -3.655 2.456 1.00 0.00 H new ATOM 0 HA LEU A 9 7.275 -2.128 4.751 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.861 -1.447 2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.157 -1.731 1.996 1.00 0.00 H new ATOM 0 HG LEU A 9 5.581 -0.093 3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.343 1.378 4.669 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.589 -0.317 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.577 0.390 3.852 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.257 1.918 2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.448 0.952 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.710 0.619 1.436 1.00 0.00 H new ATOM 133 N ALA A 10 4.994 -3.883 3.105 1.00 0.00 N ATOM 134 CA ALA A 10 3.656 -4.459 3.151 1.00 0.00 C ATOM 135 C ALA A 10 3.376 -5.014 4.538 1.00 0.00 C ATOM 136 O ALA A 10 2.360 -4.698 5.156 1.00 0.00 O ATOM 137 CB ALA A 10 3.546 -5.576 2.130 1.00 0.00 C ATOM 0 H ALA A 10 5.534 -4.153 2.283 1.00 0.00 H new ATOM 0 HA ALA A 10 2.928 -3.681 2.922 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.545 -6.005 2.166 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.734 -5.177 1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.280 -6.349 2.356 1.00 0.00 H new ATOM 143 N ALA A 11 4.311 -5.811 5.037 1.00 0.00 N ATOM 144 CA ALA A 11 4.197 -6.375 6.369 1.00 0.00 C ATOM 145 C ALA A 11 4.301 -5.259 7.399 1.00 0.00 C ATOM 146 O ALA A 11 3.487 -5.165 8.317 1.00 0.00 O ATOM 147 CB ALA A 11 5.276 -7.423 6.601 1.00 0.00 C ATOM 0 H ALA A 11 5.158 -6.080 4.536 1.00 0.00 H new ATOM 0 HA ALA A 11 3.229 -6.865 6.470 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.174 -7.834 7.605 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.169 -8.223 5.869 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.259 -6.963 6.495 1.00 0.00 H new ATOM 153 N GLU A 12 5.325 -4.419 7.222 1.00 0.00 N ATOM 154 CA GLU A 12 5.592 -3.282 8.108 1.00 0.00 C ATOM 155 C GLU A 12 4.327 -2.762 8.789 1.00 0.00 C ATOM 156 O GLU A 12 4.185 -2.888 10.006 1.00 0.00 O ATOM 157 CB GLU A 12 6.260 -2.151 7.327 1.00 0.00 C ATOM 158 CG GLU A 12 7.079 -1.212 8.198 1.00 0.00 C ATOM 159 CD GLU A 12 6.240 -0.114 8.821 1.00 0.00 C ATOM 160 OE1 GLU A 12 5.412 0.481 8.101 1.00 0.00 O ATOM 161 OE2 GLU A 12 6.414 0.152 10.029 1.00 0.00 O ATOM 0 H GLU A 12 5.994 -4.509 6.458 1.00 0.00 H new ATOM 0 HA GLU A 12 6.262 -3.638 8.891 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.907 -2.581 6.563 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.493 -1.576 6.809 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.564 -1.786 8.988 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.870 -0.763 7.598 1.00 0.00 H new ATOM 168 N ARG A 13 3.406 -2.178 8.020 1.00 0.00 N ATOM 169 CA ARG A 13 2.181 -1.664 8.614 1.00 0.00 C ATOM 170 C ARG A 13 1.292 -2.800 9.075 1.00 0.00 C ATOM 171 O ARG A 13 0.791 -2.806 10.200 1.00 0.00 O ATOM 172 CB ARG A 13 1.432 -0.750 7.646 1.00 0.00 C ATOM 173 CG ARG A 13 2.228 0.474 7.220 1.00 0.00 C ATOM 174 CD ARG A 13 1.735 1.736 7.914 1.00 0.00 C ATOM 175 NE ARG A 13 1.550 1.542 9.351 1.00 0.00 N ATOM 176 CZ ARG A 13 1.301 2.531 10.206 1.00 0.00 C ATOM 177 NH1 ARG A 13 1.208 3.783 9.775 1.00 0.00 N ATOM 178 NH2 ARG A 13 1.146 2.267 11.496 1.00 0.00 N ATOM 0 H ARG A 13 3.485 -2.053 7.011 1.00 0.00 H new ATOM 0 HA ARG A 13 2.459 -1.068 9.484 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.159 -1.321 6.759 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.503 -0.424 8.114 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.282 0.321 7.450 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.152 0.599 6.140 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.449 2.542 7.747 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.791 2.049 7.467 1.00 0.00 H new ATOM 0 HE ARG A 13 1.616 0.593 9.720 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.328 3.991 8.784 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.017 4.537 10.435 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.218 1.307 11.832 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.955 3.024 12.152 1.00 0.00 H new ATOM 192 N GLN A 14 1.100 -3.749 8.184 1.00 0.00 N ATOM 193 CA GLN A 14 0.264 -4.921 8.448 1.00 0.00 C ATOM 194 C GLN A 14 -1.197 -4.566 8.234 1.00 0.00 C ATOM 195 O GLN A 14 -1.755 -3.737 8.952 1.00 0.00 O ATOM 196 CB GLN A 14 0.478 -5.449 9.871 1.00 0.00 C ATOM 197 CG GLN A 14 0.019 -6.885 10.061 1.00 0.00 C ATOM 198 CD GLN A 14 1.165 -7.876 9.996 1.00 0.00 C ATOM 199 OE1 GLN A 14 2.334 -7.499 10.081 1.00 0.00 O ATOM 200 NE2 GLN A 14 0.834 -9.153 9.847 1.00 0.00 N ATOM 0 H GLN A 14 1.516 -3.738 7.253 1.00 0.00 H new ATOM 0 HA GLN A 14 0.551 -5.710 7.754 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.537 -5.378 10.121 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.058 -4.809 10.572 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.483 -6.978 11.024 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.715 -7.133 9.294 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.148 -9.421 9.781 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.562 -9.866 9.799 1.00 0.00 H new ATOM 209 N THR A 15 -1.805 -5.173 7.223 1.00 0.00 N ATOM 210 CA THR A 15 -3.194 -4.885 6.901 1.00 0.00 C ATOM 211 C THR A 15 -3.333 -3.421 6.492 1.00 0.00 C ATOM 212 O THR A 15 -4.432 -2.864 6.495 1.00 0.00 O ATOM 213 CB THR A 15 -4.100 -5.186 8.096 1.00 0.00 C ATOM 214 OG1 THR A 15 -3.662 -6.350 8.776 1.00 0.00 O ATOM 215 CG2 THR A 15 -5.549 -5.397 7.712 1.00 0.00 C ATOM 0 H THR A 15 -1.361 -5.863 6.617 1.00 0.00 H new ATOM 0 HA THR A 15 -3.501 -5.522 6.071 1.00 0.00 H new ATOM 0 HB THR A 15 -4.036 -4.306 8.736 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.253 -6.525 9.538 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.136 -5.606 8.606 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.932 -4.498 7.229 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.624 -6.239 7.024 1.00 0.00 H new ATOM 223 N SER A 16 -2.203 -2.800 6.143 1.00 0.00 N ATOM 224 CA SER A 16 -2.188 -1.405 5.735 1.00 0.00 C ATOM 225 C SER A 16 -1.423 -1.233 4.420 1.00 0.00 C ATOM 226 O SER A 16 -1.983 -1.479 3.354 1.00 0.00 O ATOM 227 CB SER A 16 -1.592 -0.534 6.842 1.00 0.00 C ATOM 228 OG SER A 16 -2.612 0.094 7.600 1.00 0.00 O ATOM 0 H SER A 16 -1.287 -3.249 6.137 1.00 0.00 H new ATOM 0 HA SER A 16 -3.215 -1.080 5.565 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.972 -1.146 7.497 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.942 0.223 6.403 1.00 0.00 H new ATOM 0 HG SER A 16 -2.206 0.644 8.302 1.00 0.00 H new ATOM 234 N VAL A 17 -0.153 -0.801 4.470 1.00 0.00 N ATOM 235 CA VAL A 17 0.611 -0.596 3.257 1.00 0.00 C ATOM 236 C VAL A 17 0.545 -1.783 2.302 1.00 0.00 C ATOM 237 O VAL A 17 0.261 -1.564 1.138 1.00 0.00 O ATOM 238 CB VAL A 17 2.040 -0.123 3.534 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.744 -1.059 4.500 1.00 0.00 C ATOM 240 CG2 VAL A 17 2.829 0.014 2.239 1.00 0.00 C ATOM 0 H VAL A 17 0.350 -0.593 5.332 1.00 0.00 H new ATOM 0 HA VAL A 17 0.124 0.224 2.730 1.00 0.00 H new ATOM 0 HB VAL A 17 1.983 0.861 3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.758 -0.701 4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.197 -1.089 5.442 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.784 -2.061 4.072 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.841 0.351 2.463 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.872 -0.952 1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.340 0.740 1.590 1.00 0.00 H new ATOM 250 N GLU A 18 0.754 -3.028 2.736 1.00 0.00 N ATOM 251 CA GLU A 18 0.629 -4.148 1.789 1.00 0.00 C ATOM 252 C GLU A 18 -0.681 -3.982 1.012 1.00 0.00 C ATOM 253 O GLU A 18 -0.725 -3.997 -0.226 1.00 0.00 O ATOM 254 CB GLU A 18 0.599 -5.485 2.532 1.00 0.00 C ATOM 255 CG GLU A 18 0.738 -6.692 1.618 1.00 0.00 C ATOM 256 CD GLU A 18 0.986 -7.978 2.382 1.00 0.00 C ATOM 257 OE1 GLU A 18 1.557 -7.908 3.491 1.00 0.00 O ATOM 258 OE2 GLU A 18 0.611 -9.054 1.872 1.00 0.00 O ATOM 0 H GLU A 18 1.000 -3.285 3.692 1.00 0.00 H new ATOM 0 HA GLU A 18 1.485 -4.143 1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.404 -5.501 3.266 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.338 -5.564 3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.168 -6.797 1.022 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.560 -6.523 0.922 1.00 0.00 H new ATOM 265 N ARG A 19 -1.743 -3.764 1.765 1.00 0.00 N ATOM 266 CA ARG A 19 -3.052 -3.527 1.187 1.00 0.00 C ATOM 267 C ARG A 19 -2.983 -2.354 0.226 1.00 0.00 C ATOM 268 O ARG A 19 -3.515 -2.393 -0.883 1.00 0.00 O ATOM 269 CB ARG A 19 -4.101 -3.274 2.274 1.00 0.00 C ATOM 270 CG ARG A 19 -4.529 -4.533 3.011 1.00 0.00 C ATOM 271 CD ARG A 19 -5.919 -4.986 2.590 1.00 0.00 C ATOM 272 NE ARG A 19 -6.767 -5.287 3.741 1.00 0.00 N ATOM 273 CZ ARG A 19 -6.653 -6.389 4.478 1.00 0.00 C ATOM 274 NH1 ARG A 19 -5.727 -7.296 4.191 1.00 0.00 N ATOM 275 NH2 ARG A 19 -7.467 -6.584 5.507 1.00 0.00 N ATOM 0 H ARG A 19 -1.724 -3.746 2.785 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.355 -4.419 0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.701 -2.560 2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.978 -2.812 1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.812 -5.330 2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.516 -4.348 4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.387 -4.207 1.988 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.837 -5.871 1.959 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.489 -4.613 3.995 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.098 -7.150 3.402 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.645 -8.139 4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.179 -5.890 5.733 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.381 -7.428 6.073 1.00 0.00 H new ATOM 289 N LEU A 20 -2.329 -1.309 0.694 1.00 0.00 N ATOM 290 CA LEU A 20 -2.171 -0.076 -0.078 1.00 0.00 C ATOM 291 C LEU A 20 -1.587 -0.345 -1.441 1.00 0.00 C ATOM 292 O LEU A 20 -2.129 0.089 -2.440 1.00 0.00 O ATOM 293 CB LEU A 20 -1.274 0.922 0.642 1.00 0.00 C ATOM 294 CG LEU A 20 -1.643 1.184 2.085 1.00 0.00 C ATOM 295 CD1 LEU A 20 -0.647 2.143 2.715 1.00 0.00 C ATOM 296 CD2 LEU A 20 -3.060 1.723 2.192 1.00 0.00 C ATOM 0 H LEU A 20 -1.891 -1.283 1.615 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.170 0.345 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.247 0.558 0.605 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.297 1.867 0.099 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.605 0.241 2.630 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.923 2.324 3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.352 1.708 2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.654 3.086 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.302 1.904 3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.137 2.657 1.635 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.758 0.995 1.778 1.00 0.00 H new ATOM 308 N VAL A 21 -0.483 -1.046 -1.484 1.00 0.00 N ATOM 309 CA VAL A 21 0.173 -1.349 -2.724 1.00 0.00 C ATOM 310 C VAL A 21 -0.800 -1.905 -3.749 1.00 0.00 C ATOM 311 O VAL A 21 -0.795 -1.463 -4.899 1.00 0.00 O ATOM 312 CB VAL A 21 1.381 -2.277 -2.518 1.00 0.00 C ATOM 313 CG1 VAL A 21 0.975 -3.700 -2.186 1.00 0.00 C ATOM 314 CG2 VAL A 21 2.285 -2.226 -3.730 1.00 0.00 C ATOM 0 H VAL A 21 -0.016 -1.422 -0.659 1.00 0.00 H new ATOM 0 HA VAL A 21 0.559 -0.411 -3.123 1.00 0.00 H new ATOM 0 HB VAL A 21 1.933 -1.913 -1.651 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.868 -4.311 -2.051 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.389 -3.706 -1.267 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.376 -4.107 -3.001 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.138 -2.886 -3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.731 -2.549 -4.611 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.638 -1.205 -3.878 1.00 0.00 H new ATOM 324 N GLN A 22 -1.635 -2.860 -3.365 1.00 0.00 N ATOM 325 CA GLN A 22 -2.590 -3.422 -4.323 1.00 0.00 C ATOM 326 C GLN A 22 -3.569 -2.378 -4.861 1.00 0.00 C ATOM 327 O GLN A 22 -3.505 -1.996 -6.041 1.00 0.00 O ATOM 328 CB GLN A 22 -3.351 -4.595 -3.703 1.00 0.00 C ATOM 329 CG GLN A 22 -4.067 -5.464 -4.724 1.00 0.00 C ATOM 330 CD GLN A 22 -5.514 -5.730 -4.352 1.00 0.00 C ATOM 331 OE1 GLN A 22 -6.127 -4.963 -3.611 1.00 0.00 O ATOM 332 NE2 GLN A 22 -6.065 -6.822 -4.868 1.00 0.00 N ATOM 0 H GLN A 22 -1.676 -3.256 -2.426 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.007 -3.781 -5.171 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -2.652 -5.213 -3.139 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.081 -4.208 -2.992 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.030 -4.978 -5.699 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.540 -6.413 -4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.518 -7.430 -5.478 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.035 -7.053 -4.654 1.00 0.00 H new ATOM 341 N GLN A 23 -4.478 -1.922 -4.014 1.00 0.00 N ATOM 342 CA GLN A 23 -5.463 -0.937 -4.440 1.00 0.00 C ATOM 343 C GLN A 23 -4.781 0.223 -5.160 1.00 0.00 C ATOM 344 O GLN A 23 -5.127 0.557 -6.293 1.00 0.00 O ATOM 345 CB GLN A 23 -6.254 -0.427 -3.234 1.00 0.00 C ATOM 346 CG GLN A 23 -6.779 -1.535 -2.337 1.00 0.00 C ATOM 347 CD GLN A 23 -8.218 -1.313 -1.915 1.00 0.00 C ATOM 348 OE1 GLN A 23 -9.075 -0.988 -2.738 1.00 0.00 O ATOM 349 NE2 GLN A 23 -8.492 -1.487 -0.628 1.00 0.00 N ATOM 0 H GLN A 23 -4.556 -2.213 -3.039 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.155 -1.413 -5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.617 0.234 -2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.094 0.171 -3.588 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.701 -2.488 -2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.151 -1.606 -1.449 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.751 -1.756 0.019 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.443 -1.351 -0.286 1.00 0.00 H new ATOM 358 N PHE A 24 -3.808 0.823 -4.492 1.00 0.00 N ATOM 359 CA PHE A 24 -3.056 1.944 -5.036 1.00 0.00 C ATOM 360 C PHE A 24 -2.527 1.691 -6.435 1.00 0.00 C ATOM 361 O PHE A 24 -2.644 2.558 -7.301 1.00 0.00 O ATOM 362 CB PHE A 24 -1.986 2.443 -4.078 1.00 0.00 C ATOM 363 CG PHE A 24 -2.559 3.540 -3.250 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.076 4.663 -3.873 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.679 3.419 -1.885 1.00 0.00 C ATOM 366 CE1 PHE A 24 -3.693 5.650 -3.148 1.00 0.00 C ATOM 367 CE2 PHE A 24 -3.313 4.397 -1.153 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.820 5.512 -1.788 1.00 0.00 C ATOM 0 H PHE A 24 -3.517 0.546 -3.555 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.772 2.758 -5.145 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.641 1.629 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.120 2.802 -4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.992 4.763 -4.945 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.274 2.552 -1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.076 6.530 -3.643 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.413 4.292 -0.083 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.318 6.279 -1.213 1.00 0.00 H new ATOM 378 N ALA A 25 -1.960 0.514 -6.675 1.00 0.00 N ATOM 379 CA ALA A 25 -1.454 0.189 -7.996 1.00 0.00 C ATOM 380 C ALA A 25 -2.527 0.620 -8.974 1.00 0.00 C ATOM 381 O ALA A 25 -2.266 1.341 -9.936 1.00 0.00 O ATOM 382 CB ALA A 25 -1.173 -1.302 -8.117 1.00 0.00 C ATOM 0 H ALA A 25 -1.842 -0.221 -5.978 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.511 0.698 -8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.795 -1.521 -9.116 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.429 -1.593 -7.375 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.093 -1.861 -7.947 1.00 0.00 H new ATOM 388 N ASP A 26 -3.757 0.236 -8.654 1.00 0.00 N ATOM 389 CA ASP A 26 -4.904 0.656 -9.445 1.00 0.00 C ATOM 390 C ASP A 26 -5.042 2.186 -9.354 1.00 0.00 C ATOM 391 O ASP A 26 -5.177 2.869 -10.369 1.00 0.00 O ATOM 392 CB ASP A 26 -6.181 -0.025 -8.944 1.00 0.00 C ATOM 393 CG ASP A 26 -6.764 -0.981 -9.967 1.00 0.00 C ATOM 394 OD1 ASP A 26 -6.044 -1.910 -10.390 1.00 0.00 O ATOM 395 OD2 ASP A 26 -7.941 -0.802 -10.344 1.00 0.00 O ATOM 0 H ASP A 26 -3.983 -0.361 -7.858 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.753 0.364 -10.484 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.963 -0.569 -8.025 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.922 0.735 -8.697 1.00 0.00 H new ATOM 400 N ALA A 27 -4.992 2.710 -8.118 1.00 0.00 N ATOM 401 CA ALA A 27 -5.097 4.157 -7.866 1.00 0.00 C ATOM 402 C ALA A 27 -4.142 4.957 -8.763 1.00 0.00 C ATOM 403 O ALA A 27 -4.556 5.599 -9.728 1.00 0.00 O ATOM 404 CB ALA A 27 -4.796 4.476 -6.415 1.00 0.00 C ATOM 0 H ALA A 27 -4.879 2.149 -7.273 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.122 4.446 -8.098 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.880 5.551 -6.254 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.507 3.956 -5.773 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.784 4.151 -6.173 1.00 0.00 H new ATOM 410 N GLY A 28 -2.857 4.905 -8.406 1.00 0.00 N ATOM 411 CA GLY A 28 -1.808 5.612 -9.135 1.00 0.00 C ATOM 412 C GLY A 28 -0.491 5.514 -8.385 1.00 0.00 C ATOM 413 O GLY A 28 0.220 6.502 -8.202 1.00 0.00 O ATOM 0 H GLY A 28 -2.517 4.372 -7.605 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.699 5.187 -10.133 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.085 6.658 -9.262 1.00 0.00 H new ATOM 417 N ILE A 29 -0.214 4.304 -7.920 1.00 0.00 N ATOM 418 CA ILE A 29 0.968 3.979 -7.127 1.00 0.00 C ATOM 419 C ILE A 29 1.540 2.636 -7.571 1.00 0.00 C ATOM 420 O ILE A 29 1.109 2.083 -8.583 1.00 0.00 O ATOM 421 CB ILE A 29 0.680 3.962 -5.611 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.420 4.968 -5.263 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.946 4.275 -4.824 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.022 6.409 -5.500 1.00 0.00 C ATOM 0 H ILE A 29 -0.819 3.500 -8.087 1.00 0.00 H new ATOM 0 HA ILE A 29 1.700 4.767 -7.302 1.00 0.00 H new ATOM 0 HB ILE A 29 0.338 2.963 -5.339 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.307 4.743 -5.855 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.696 4.844 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.724 4.259 -3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.708 3.528 -5.048 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.313 5.263 -5.103 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.851 7.064 -5.232 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.846 6.652 -4.887 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.226 6.550 -6.552 1.00 0.00 H new ATOM 436 N ARG A 30 2.579 2.163 -6.893 1.00 0.00 N ATOM 437 CA ARG A 30 3.228 0.917 -7.279 1.00 0.00 C ATOM 438 C ARG A 30 2.386 -0.287 -6.862 1.00 0.00 C ATOM 439 O ARG A 30 1.564 -0.195 -5.943 1.00 0.00 O ATOM 440 CB ARG A 30 4.620 0.837 -6.653 1.00 0.00 C ATOM 441 CG ARG A 30 5.505 2.025 -6.996 1.00 0.00 C ATOM 442 CD ARG A 30 5.965 2.761 -5.747 1.00 0.00 C ATOM 443 NE ARG A 30 6.426 4.114 -6.049 1.00 0.00 N ATOM 444 CZ ARG A 30 7.578 4.388 -6.658 1.00 0.00 C ATOM 445 NH1 ARG A 30 8.390 3.405 -7.029 1.00 0.00 N ATOM 446 NH2 ARG A 30 7.920 5.646 -6.896 1.00 0.00 N ATOM 0 H ARG A 30 2.988 2.620 -6.078 1.00 0.00 H new ATOM 0 HA ARG A 30 3.327 0.900 -8.364 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.520 0.769 -5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.108 -0.079 -6.986 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.374 1.682 -7.557 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.959 2.711 -7.643 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.144 2.809 -5.031 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.770 2.201 -5.272 1.00 0.00 H new ATOM 0 HE ARG A 30 5.830 4.896 -5.777 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.132 2.435 -6.848 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.271 3.620 -7.495 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.301 6.405 -6.613 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.803 5.855 -7.363 1.00 0.00 H new ATOM 460 N LYS A 31 2.577 -1.391 -7.584 1.00 0.00 N ATOM 461 CA LYS A 31 1.813 -2.629 -7.381 1.00 0.00 C ATOM 462 C LYS A 31 2.382 -3.542 -6.301 1.00 0.00 C ATOM 463 O LYS A 31 3.512 -3.369 -5.842 1.00 0.00 O ATOM 464 CB LYS A 31 1.721 -3.399 -8.700 1.00 0.00 C ATOM 465 CG LYS A 31 0.347 -3.995 -8.962 1.00 0.00 C ATOM 466 CD LYS A 31 -0.189 -3.589 -10.327 1.00 0.00 C ATOM 467 CE LYS A 31 0.347 -4.492 -11.426 1.00 0.00 C ATOM 468 NZ LYS A 31 -0.512 -5.692 -11.627 1.00 0.00 N ATOM 0 H LYS A 31 3.269 -1.455 -8.331 1.00 0.00 H new ATOM 0 HA LYS A 31 0.826 -2.322 -7.035 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.980 -2.730 -9.521 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.460 -4.200 -8.696 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.404 -5.082 -8.901 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.346 -3.668 -8.187 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.278 -3.631 -10.319 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.089 -2.556 -10.536 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.411 -3.931 -12.358 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.359 -4.808 -11.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.112 -6.282 -12.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.553 -6.242 -10.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.472 -5.391 -11.892 1.00 0.00 H new ATOM 482 N SER A 32 1.539 -4.497 -5.888 1.00 0.00 N ATOM 483 CA SER A 32 1.855 -5.446 -4.821 1.00 0.00 C ATOM 484 C SER A 32 2.516 -6.729 -5.295 1.00 0.00 C ATOM 485 O SER A 32 2.655 -6.983 -6.492 1.00 0.00 O ATOM 486 CB SER A 32 0.566 -5.815 -4.083 1.00 0.00 C ATOM 487 OG SER A 32 -0.071 -6.931 -4.685 1.00 0.00 O ATOM 0 H SER A 32 0.611 -4.631 -6.291 1.00 0.00 H new ATOM 0 HA SER A 32 2.574 -4.942 -4.175 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.793 -6.041 -3.041 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.113 -4.962 -4.083 1.00 0.00 H new ATOM 0 HG SER A 32 -0.890 -7.145 -4.192 1.00 0.00 H new ATOM 493 N ALA A 33 2.893 -7.543 -4.301 1.00 0.00 N ATOM 494 CA ALA A 33 3.535 -8.834 -4.510 1.00 0.00 C ATOM 495 C ALA A 33 5.051 -8.690 -4.531 1.00 0.00 C ATOM 496 O ALA A 33 5.713 -9.209 -5.431 1.00 0.00 O ATOM 497 CB ALA A 33 3.039 -9.497 -5.790 1.00 0.00 C ATOM 0 H ALA A 33 2.756 -7.314 -3.317 1.00 0.00 H new ATOM 0 HA ALA A 33 3.265 -9.478 -3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.536 -10.458 -5.918 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.962 -9.651 -5.726 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.264 -8.856 -6.642 1.00 0.00 H new ATOM 503 N ASP A 34 5.609 -7.984 -3.541 1.00 0.00 N ATOM 504 CA ASP A 34 7.057 -7.795 -3.492 1.00 0.00 C ATOM 505 C ASP A 34 7.537 -7.080 -4.750 1.00 0.00 C ATOM 506 O ASP A 34 7.534 -7.653 -5.838 1.00 0.00 O ATOM 507 CB ASP A 34 7.767 -9.145 -3.353 1.00 0.00 C ATOM 508 CG ASP A 34 9.144 -9.013 -2.734 1.00 0.00 C ATOM 509 OD1 ASP A 34 9.236 -8.984 -1.489 1.00 0.00 O ATOM 510 OD2 ASP A 34 10.132 -8.940 -3.495 1.00 0.00 O ATOM 0 H ASP A 34 5.091 -7.544 -2.780 1.00 0.00 H new ATOM 0 HA ASP A 34 7.298 -7.182 -2.623 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.159 -9.811 -2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.856 -9.608 -4.336 1.00 0.00 H new ATOM 515 N ASP A 35 7.941 -5.822 -4.587 1.00 0.00 N ATOM 516 CA ASP A 35 8.418 -4.994 -5.705 1.00 0.00 C ATOM 517 C ASP A 35 8.404 -3.522 -5.294 1.00 0.00 C ATOM 518 O ASP A 35 9.227 -3.103 -4.476 1.00 0.00 O ATOM 519 CB ASP A 35 7.567 -5.213 -6.968 1.00 0.00 C ATOM 520 CG ASP A 35 7.991 -4.317 -8.118 1.00 0.00 C ATOM 521 OD1 ASP A 35 9.036 -4.604 -8.739 1.00 0.00 O ATOM 522 OD2 ASP A 35 7.278 -3.331 -8.396 1.00 0.00 O ATOM 0 H ASP A 35 7.949 -5.346 -3.685 1.00 0.00 H new ATOM 0 HA ASP A 35 9.439 -5.291 -5.945 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.643 -6.256 -7.277 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.519 -5.026 -6.733 1.00 0.00 H new ATOM 527 N SER A 36 7.448 -2.726 -5.783 1.00 0.00 N ATOM 528 CA SER A 36 7.379 -1.318 -5.380 1.00 0.00 C ATOM 529 C SER A 36 6.045 -0.971 -4.701 1.00 0.00 C ATOM 530 O SER A 36 4.974 -1.361 -5.163 1.00 0.00 O ATOM 531 CB SER A 36 7.607 -0.409 -6.588 1.00 0.00 C ATOM 532 OG SER A 36 8.928 -0.538 -7.080 1.00 0.00 O ATOM 0 H SER A 36 6.728 -3.022 -6.442 1.00 0.00 H new ATOM 0 HA SER A 36 8.169 -1.153 -4.647 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.896 -0.660 -7.375 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.419 0.628 -6.308 1.00 0.00 H new ATOM 0 HG SER A 36 9.048 0.052 -7.853 1.00 0.00 H new ATOM 538 N VAL A 37 6.138 -0.220 -3.598 1.00 0.00 N ATOM 539 CA VAL A 37 4.966 0.209 -2.819 1.00 0.00 C ATOM 540 C VAL A 37 5.123 1.632 -2.283 1.00 0.00 C ATOM 541 O VAL A 37 6.207 2.216 -2.333 1.00 0.00 O ATOM 542 CB VAL A 37 4.752 -0.711 -1.596 1.00 0.00 C ATOM 543 CG1 VAL A 37 5.905 -0.568 -0.616 1.00 0.00 C ATOM 544 CG2 VAL A 37 3.436 -0.415 -0.896 1.00 0.00 C ATOM 0 H VAL A 37 7.026 0.108 -3.219 1.00 0.00 H new ATOM 0 HA VAL A 37 4.118 0.160 -3.502 1.00 0.00 H new ATOM 0 HB VAL A 37 4.716 -1.738 -1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.739 -1.223 0.240 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.837 -0.844 -1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 37 5.967 0.466 -0.275 1.00 0.00 H new ATOM 0 HG21 VAL A 37 3.321 -1.082 -0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.431 0.620 -0.553 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.611 -0.570 -1.591 1.00 0.00 H new ATOM 554 N SER A 38 4.039 2.155 -1.717 1.00 0.00 N ATOM 555 CA SER A 38 4.047 3.464 -1.098 1.00 0.00 C ATOM 556 C SER A 38 3.580 3.314 0.355 1.00 0.00 C ATOM 557 O SER A 38 2.496 2.791 0.612 1.00 0.00 O ATOM 558 CB SER A 38 3.133 4.428 -1.857 1.00 0.00 C ATOM 559 OG SER A 38 3.154 5.718 -1.271 1.00 0.00 O ATOM 0 H SER A 38 3.137 1.681 -1.678 1.00 0.00 H new ATOM 0 HA SER A 38 5.055 3.877 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.451 4.493 -2.898 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.114 4.042 -1.859 1.00 0.00 H new ATOM 0 HG SER A 38 2.695 6.352 -1.860 1.00 0.00 H new ATOM 565 N ALA A 39 4.404 3.755 1.302 1.00 0.00 N ATOM 566 CA ALA A 39 4.079 3.648 2.717 1.00 0.00 C ATOM 567 C ALA A 39 3.176 4.786 3.163 1.00 0.00 C ATOM 568 O ALA A 39 3.221 5.884 2.610 1.00 0.00 O ATOM 569 CB ALA A 39 5.352 3.624 3.550 1.00 0.00 C ATOM 0 H ALA A 39 5.306 4.192 1.111 1.00 0.00 H new ATOM 0 HA ALA A 39 3.539 2.713 2.869 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.094 3.544 4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.961 2.768 3.259 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.914 4.543 3.382 1.00 0.00 H new ATOM 575 N GLN A 40 2.346 4.508 4.160 1.00 0.00 N ATOM 576 CA GLN A 40 1.416 5.498 4.677 1.00 0.00 C ATOM 577 C GLN A 40 0.416 5.898 3.616 1.00 0.00 C ATOM 578 O GLN A 40 -0.318 6.873 3.775 1.00 0.00 O ATOM 579 CB GLN A 40 2.159 6.726 5.205 1.00 0.00 C ATOM 580 CG GLN A 40 2.642 6.576 6.638 1.00 0.00 C ATOM 581 CD GLN A 40 3.569 7.697 7.064 1.00 0.00 C ATOM 582 OE1 GLN A 40 3.213 8.873 6.988 1.00 0.00 O ATOM 583 NE2 GLN A 40 4.765 7.337 7.514 1.00 0.00 N ATOM 0 H GLN A 40 2.299 3.602 4.626 1.00 0.00 H new ATOM 0 HA GLN A 40 0.874 5.047 5.508 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.015 6.927 4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.502 7.593 5.141 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.781 6.548 7.306 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.159 5.622 6.745 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.017 6.350 7.559 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.432 8.048 7.814 1.00 0.00 H new ATOM 592 N GLU A 41 0.347 5.107 2.552 1.00 0.00 N ATOM 593 CA GLU A 41 -0.616 5.364 1.509 1.00 0.00 C ATOM 594 C GLU A 41 -2.009 5.189 2.099 1.00 0.00 C ATOM 595 O GLU A 41 -2.981 5.686 1.541 1.00 0.00 O ATOM 596 CB GLU A 41 -0.398 4.423 0.322 1.00 0.00 C ATOM 597 CG GLU A 41 0.057 5.131 -0.945 1.00 0.00 C ATOM 598 CD GLU A 41 -0.935 6.170 -1.431 1.00 0.00 C ATOM 599 OE1 GLU A 41 -1.684 6.718 -0.596 1.00 0.00 O ATOM 600 OE2 GLU A 41 -0.961 6.438 -2.652 1.00 0.00 O ATOM 0 H GLU A 41 0.942 4.293 2.397 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.499 6.381 1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.345 3.674 0.596 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.327 3.891 0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.018 5.612 -0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.215 4.392 -1.731 1.00 0.00 H new ATOM 607 N LYS A 42 -2.070 4.482 3.256 1.00 0.00 N ATOM 608 CA LYS A 42 -3.322 4.221 3.998 1.00 0.00 C ATOM 609 C LYS A 42 -4.585 4.630 3.235 1.00 0.00 C ATOM 610 O LYS A 42 -5.501 3.826 3.063 1.00 0.00 O ATOM 611 CB LYS A 42 -3.282 4.948 5.345 1.00 0.00 C ATOM 612 CG LYS A 42 -2.957 4.036 6.519 1.00 0.00 C ATOM 613 CD LYS A 42 -4.146 3.882 7.457 1.00 0.00 C ATOM 614 CE LYS A 42 -3.726 3.994 8.914 1.00 0.00 C ATOM 615 NZ LYS A 42 -4.650 4.866 9.692 1.00 0.00 N ATOM 0 H LYS A 42 -1.246 4.077 3.699 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.378 3.142 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.539 5.744 5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -4.247 5.423 5.521 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.658 3.056 6.147 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.108 4.441 7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.889 4.647 7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.621 2.916 7.288 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.701 3.001 9.362 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.714 4.395 8.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.330 4.917 10.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.655 5.821 9.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.611 4.470 9.660 1.00 0.00 H new ATOM 629 N GLN A 43 -4.624 5.887 2.793 1.00 0.00 N ATOM 630 CA GLN A 43 -5.761 6.434 2.051 1.00 0.00 C ATOM 631 C GLN A 43 -6.380 5.424 1.078 1.00 0.00 C ATOM 632 O GLN A 43 -7.545 5.561 0.708 1.00 0.00 O ATOM 633 CB GLN A 43 -5.330 7.688 1.286 1.00 0.00 C ATOM 634 CG GLN A 43 -5.628 8.982 2.025 1.00 0.00 C ATOM 635 CD GLN A 43 -4.547 9.347 3.023 1.00 0.00 C ATOM 636 OE1 GLN A 43 -3.647 10.131 2.723 1.00 0.00 O ATOM 637 NE2 GLN A 43 -4.630 8.776 4.219 1.00 0.00 N ATOM 0 H GLN A 43 -3.868 6.556 2.939 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.527 6.684 2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.260 7.632 1.085 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -5.835 7.706 0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.738 9.791 1.303 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.581 8.887 2.546 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -5.394 8.132 4.425 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.930 8.982 4.932 1.00 0.00 H new ATOM 646 N THR A 44 -5.612 4.416 0.652 1.00 0.00 N ATOM 647 CA THR A 44 -6.136 3.422 -0.284 1.00 0.00 C ATOM 648 C THR A 44 -7.497 2.897 0.175 1.00 0.00 C ATOM 649 O THR A 44 -8.447 2.851 -0.606 1.00 0.00 O ATOM 650 CB THR A 44 -5.155 2.249 -0.448 1.00 0.00 C ATOM 651 OG1 THR A 44 -4.863 2.039 -1.816 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.662 0.928 0.108 1.00 0.00 C ATOM 0 H THR A 44 -4.643 4.269 0.935 1.00 0.00 H new ATOM 0 HA THR A 44 -6.259 3.915 -1.248 1.00 0.00 H new ATOM 0 HB THR A 44 -4.274 2.542 0.122 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.364 2.807 -2.166 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.910 0.155 -0.049 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.857 1.033 1.175 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.583 0.647 -0.403 1.00 0.00 H new ATOM 660 N LEU A 45 -7.584 2.495 1.435 1.00 0.00 N ATOM 661 CA LEU A 45 -8.829 1.966 1.982 1.00 0.00 C ATOM 662 C LEU A 45 -9.999 2.923 1.751 1.00 0.00 C ATOM 663 O LEU A 45 -11.018 2.542 1.176 1.00 0.00 O ATOM 664 CB LEU A 45 -8.671 1.690 3.479 1.00 0.00 C ATOM 665 CG LEU A 45 -7.719 0.545 3.828 1.00 0.00 C ATOM 666 CD1 LEU A 45 -7.707 0.300 5.329 1.00 0.00 C ATOM 667 CD2 LEU A 45 -8.113 -0.722 3.083 1.00 0.00 C ATOM 0 H LEU A 45 -6.810 2.524 2.098 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.050 1.034 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.316 2.599 3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.652 1.467 3.898 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.713 0.827 3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.024 -0.518 5.559 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.377 1.203 5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.711 0.039 5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.425 -1.526 3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.127 -1.008 3.362 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.070 -0.541 2.009 1.00 0.00 H new ATOM 679 N ILE A 46 -9.855 4.158 2.220 1.00 0.00 N ATOM 680 CA ILE A 46 -10.911 5.159 2.085 1.00 0.00 C ATOM 681 C ILE A 46 -11.098 5.624 0.639 1.00 0.00 C ATOM 682 O ILE A 46 -12.221 5.667 0.135 1.00 0.00 O ATOM 683 CB ILE A 46 -10.643 6.379 2.999 1.00 0.00 C ATOM 684 CG1 ILE A 46 -11.942 7.139 3.264 1.00 0.00 C ATOM 685 CG2 ILE A 46 -9.591 7.308 2.404 1.00 0.00 C ATOM 686 CD1 ILE A 46 -12.722 6.606 4.446 1.00 0.00 C ATOM 0 H ILE A 46 -9.018 4.491 2.697 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.835 4.673 2.398 1.00 0.00 H new ATOM 0 HB ILE A 46 -10.252 6.006 3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -11.710 8.190 3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -12.569 7.092 2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -9.430 8.152 3.074 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -8.656 6.763 2.276 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -9.934 7.673 1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -13.632 7.192 4.576 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -12.985 5.563 4.268 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -12.112 6.678 5.347 1.00 0.00 H new ATOM 698 N ASP A 47 -10.004 5.991 -0.015 1.00 0.00 N ATOM 699 CA ASP A 47 -10.059 6.478 -1.394 1.00 0.00 C ATOM 700 C ASP A 47 -10.709 5.463 -2.336 1.00 0.00 C ATOM 701 O ASP A 47 -11.817 5.678 -2.828 1.00 0.00 O ATOM 702 CB ASP A 47 -8.652 6.819 -1.889 1.00 0.00 C ATOM 703 CG ASP A 47 -8.637 8.031 -2.798 1.00 0.00 C ATOM 704 OD1 ASP A 47 -9.588 8.188 -3.594 1.00 0.00 O ATOM 705 OD2 ASP A 47 -7.676 8.825 -2.715 1.00 0.00 O ATOM 0 H ASP A 47 -9.066 5.962 0.384 1.00 0.00 H new ATOM 0 HA ASP A 47 -10.677 7.376 -1.397 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.003 7.003 -1.033 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.240 5.963 -2.423 1.00 0.00 H new ATOM 710 N HIS A 48 -10.007 4.364 -2.591 1.00 0.00 N ATOM 711 CA HIS A 48 -10.498 3.315 -3.482 1.00 0.00 C ATOM 712 C HIS A 48 -11.918 2.887 -3.124 1.00 0.00 C ATOM 713 O HIS A 48 -12.793 2.828 -3.987 1.00 0.00 O ATOM 714 CB HIS A 48 -9.571 2.097 -3.427 1.00 0.00 C ATOM 715 CG HIS A 48 -8.211 2.341 -4.006 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.241 3.087 -3.368 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.654 1.924 -5.168 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.149 3.116 -4.113 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.380 2.422 -5.206 1.00 0.00 N ATOM 0 H HIS A 48 -9.088 4.174 -2.190 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.510 3.726 -4.492 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.462 1.783 -2.389 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.040 1.272 -3.962 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.127 1.313 -5.923 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.227 3.622 -3.867 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -5.713 2.277 -5.964 1.00 0.00 H new ATOM 728 N LEU A 49 -12.138 2.572 -1.851 1.00 0.00 N ATOM 729 CA LEU A 49 -13.455 2.133 -1.392 1.00 0.00 C ATOM 730 C LEU A 49 -14.542 3.136 -1.774 1.00 0.00 C ATOM 731 O LEU A 49 -15.378 2.860 -2.634 1.00 0.00 O ATOM 732 CB LEU A 49 -13.450 1.920 0.123 1.00 0.00 C ATOM 733 CG LEU A 49 -14.739 1.324 0.697 1.00 0.00 C ATOM 734 CD1 LEU A 49 -14.422 0.239 1.715 1.00 0.00 C ATOM 735 CD2 LEU A 49 -15.597 2.412 1.324 1.00 0.00 C ATOM 0 H LEU A 49 -11.427 2.612 -1.121 1.00 0.00 H new ATOM 0 HA LEU A 49 -13.678 1.187 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.618 1.264 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -13.262 2.878 0.609 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.301 0.872 -0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -15.351 -0.171 2.111 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -13.850 -0.555 1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.837 0.665 2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -16.508 1.970 1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -15.042 2.895 2.128 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.856 3.152 0.567 1.00 0.00 H new ATOM 747 N ASN A 50 -14.524 4.298 -1.131 1.00 0.00 N ATOM 748 CA ASN A 50 -15.508 5.337 -1.405 1.00 0.00 C ATOM 749 C ASN A 50 -15.409 5.812 -2.851 1.00 0.00 C ATOM 750 O ASN A 50 -16.398 6.384 -3.354 1.00 0.00 O ATOM 751 CB ASN A 50 -15.313 6.518 -0.453 1.00 0.00 C ATOM 752 CG ASN A 50 -16.609 7.246 -0.160 1.00 0.00 C ATOM 753 OD1 ASN A 50 -17.193 7.879 -1.040 1.00 0.00 O ATOM 754 ND2 ASN A 50 -17.068 7.160 1.084 1.00 0.00 N ATOM 755 OXT ASN A 50 -14.342 5.609 -3.468 1.00 0.00 O ATOM 0 H ASN A 50 -13.839 4.544 -0.417 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.500 4.913 -1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.882 6.160 0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.598 7.216 -0.887 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.936 7.629 1.341 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.552 6.625 1.782 1.00 0.00 H new