USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 244 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -107:sc= 0.0372 (180deg=0) USER MOD Single : A 7 TYR OH : rot 150:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0593 X(o=-0.059,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 17 MET CE :methyl 147:sc= -0.744 (180deg=-1.76) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.0071) USER MOD Single : A 23 GLN : amide:sc= -0.555 K(o=-0.55,f=-1.8!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0197 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.2) USER MOD Single : A 30 MET CE :methyl 162:sc= 0 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.674 3.770 11.272 1.00 0.00 N ATOM 2 CA ALA A 1 10.226 3.437 11.252 1.00 0.00 C ATOM 3 C ALA A 1 9.786 2.990 9.860 1.00 0.00 C ATOM 4 O ALA A 1 10.339 3.432 8.854 1.00 0.00 O ATOM 5 CB ALA A 1 9.403 4.635 11.703 1.00 0.00 C ATOM 0 H1 ALA A 1 12.195 3.025 11.777 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.028 3.840 10.296 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.814 4.679 11.757 1.00 0.00 H new ATOM 0 HA ALA A 1 10.059 2.611 11.944 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.344 4.377 11.684 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.690 4.913 12.717 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.584 5.474 11.032 1.00 0.00 H new ATOM 13 N PRO A 2 8.778 2.103 9.786 1.00 0.00 N ATOM 14 CA PRO A 2 8.265 1.597 8.509 1.00 0.00 C ATOM 15 C PRO A 2 7.465 2.650 7.750 1.00 0.00 C ATOM 16 O PRO A 2 7.502 3.833 8.088 1.00 0.00 O ATOM 17 CB PRO A 2 7.361 0.437 8.927 1.00 0.00 C ATOM 18 CG PRO A 2 6.915 0.784 10.305 1.00 0.00 C ATOM 19 CD PRO A 2 8.061 1.525 10.939 1.00 0.00 C ATOM 0 HA PRO A 2 9.068 1.307 7.831 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.513 0.332 8.251 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.900 -0.510 8.912 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.017 1.402 10.280 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.669 -0.113 10.873 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.710 2.299 11.622 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.701 0.857 11.516 1.00 0.00 H new ATOM 27 N LEU A 3 6.743 2.213 6.723 1.00 0.00 N ATOM 28 CA LEU A 3 5.934 3.120 5.916 1.00 0.00 C ATOM 29 C LEU A 3 4.566 3.340 6.551 1.00 0.00 C ATOM 30 O LEU A 3 4.164 4.473 6.814 1.00 0.00 O ATOM 31 CB LEU A 3 5.773 2.568 4.498 1.00 0.00 C ATOM 32 CG LEU A 3 5.872 3.609 3.382 1.00 0.00 C ATOM 33 CD1 LEU A 3 7.281 4.178 3.307 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.469 2.999 2.048 1.00 0.00 C ATOM 0 H LEU A 3 6.702 1.237 6.430 1.00 0.00 H new ATOM 0 HA LEU A 3 6.448 4.080 5.867 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.535 1.807 4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.805 2.071 4.426 1.00 0.00 H new ATOM 0 HG LEU A 3 5.185 4.424 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.333 4.917 2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.533 4.652 4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.988 3.374 3.104 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.545 3.754 1.265 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.131 2.165 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.441 2.640 2.107 1.00 0.00 H new ATOM 46 N GLU A 4 3.857 2.246 6.793 1.00 0.00 N ATOM 47 CA GLU A 4 2.531 2.307 7.398 1.00 0.00 C ATOM 48 C GLU A 4 1.583 3.157 6.551 1.00 0.00 C ATOM 49 O GLU A 4 1.188 4.252 6.952 1.00 0.00 O ATOM 50 CB GLU A 4 2.624 2.873 8.818 1.00 0.00 C ATOM 51 CG GLU A 4 1.792 2.108 9.834 1.00 0.00 C ATOM 52 CD GLU A 4 2.158 2.452 11.264 1.00 0.00 C ATOM 53 OE1 GLU A 4 1.974 3.623 11.659 1.00 0.00 O ATOM 54 OE2 GLU A 4 2.630 1.551 11.990 1.00 0.00 O ATOM 0 H GLU A 4 4.178 1.302 6.579 1.00 0.00 H new ATOM 0 HA GLU A 4 2.130 1.294 7.445 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.667 2.866 9.135 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.302 3.914 8.807 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.736 2.325 9.671 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.926 1.038 9.676 1.00 0.00 H new ATOM 61 N PRO A 5 1.209 2.661 5.359 1.00 0.00 N ATOM 62 CA PRO A 5 0.313 3.371 4.453 1.00 0.00 C ATOM 63 C PRO A 5 -1.158 3.091 4.747 1.00 0.00 C ATOM 64 O PRO A 5 -1.486 2.299 5.630 1.00 0.00 O ATOM 65 CB PRO A 5 0.706 2.806 3.092 1.00 0.00 C ATOM 66 CG PRO A 5 1.146 1.405 3.368 1.00 0.00 C ATOM 67 CD PRO A 5 1.635 1.366 4.797 1.00 0.00 C ATOM 0 HA PRO A 5 0.409 4.454 4.535 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.135 2.826 2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.507 3.389 2.639 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.321 0.707 3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.939 1.108 2.681 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.199 0.531 5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.717 1.248 4.845 1.00 0.00 H new ATOM 75 N GLU A 6 -2.041 3.748 4.000 1.00 0.00 N ATOM 76 CA GLU A 6 -3.478 3.571 4.179 1.00 0.00 C ATOM 77 C GLU A 6 -4.177 3.388 2.835 1.00 0.00 C ATOM 78 O GLU A 6 -3.591 3.634 1.781 1.00 0.00 O ATOM 79 CB GLU A 6 -4.072 4.773 4.916 1.00 0.00 C ATOM 80 CG GLU A 6 -3.606 4.893 6.358 1.00 0.00 C ATOM 81 CD GLU A 6 -4.463 4.089 7.316 1.00 0.00 C ATOM 82 OE1 GLU A 6 -5.703 4.223 7.259 1.00 0.00 O ATOM 83 OE2 GLU A 6 -3.893 3.325 8.123 1.00 0.00 O ATOM 0 H GLU A 6 -1.786 4.408 3.265 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.636 2.672 4.775 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.807 5.684 4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.159 4.698 4.899 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.572 4.556 6.431 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.621 5.942 6.655 1.00 0.00 H new ATOM 90 N TYR A 7 -5.433 2.953 2.880 1.00 0.00 N ATOM 91 CA TYR A 7 -6.211 2.736 1.665 1.00 0.00 C ATOM 92 C TYR A 7 -6.513 4.059 0.966 1.00 0.00 C ATOM 93 O TYR A 7 -6.812 5.060 1.617 1.00 0.00 O ATOM 94 CB TYR A 7 -7.515 2.007 1.989 1.00 0.00 C ATOM 95 CG TYR A 7 -8.205 1.435 0.771 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.715 0.298 0.141 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.345 2.032 0.251 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.341 -0.227 -0.973 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.979 1.514 -0.862 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.473 0.384 -1.471 1.00 0.00 C ATOM 101 OH TYR A 7 -10.101 -0.135 -2.580 1.00 0.00 O ATOM 0 H TYR A 7 -5.933 2.744 3.744 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.617 2.118 0.992 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.306 1.200 2.691 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.193 2.698 2.490 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.830 -0.184 0.529 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.743 2.917 0.725 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.946 -1.111 -1.451 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.866 1.991 -1.253 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.061 0.058 -2.533 1.00 0.00 H new ATOM 111 N PRO A 8 -6.433 4.083 -0.377 1.00 0.00 N ATOM 112 CA PRO A 8 -6.692 5.283 -1.163 1.00 0.00 C ATOM 113 C PRO A 8 -8.164 5.435 -1.533 1.00 0.00 C ATOM 114 O PRO A 8 -8.655 4.772 -2.447 1.00 0.00 O ATOM 115 CB PRO A 8 -5.847 5.042 -2.410 1.00 0.00 C ATOM 116 CG PRO A 8 -5.869 3.560 -2.602 1.00 0.00 C ATOM 117 CD PRO A 8 -6.077 2.939 -1.239 1.00 0.00 C ATOM 0 HA PRO A 8 -6.450 6.198 -0.622 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.261 5.560 -3.275 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.829 5.409 -2.276 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.670 3.272 -3.283 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.934 3.215 -3.044 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.870 2.191 -1.258 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.175 2.439 -0.886 1.00 0.00 H new ATOM 125 N GLY A 9 -8.862 6.313 -0.820 1.00 0.00 N ATOM 126 CA GLY A 9 -10.270 6.535 -1.094 1.00 0.00 C ATOM 127 C GLY A 9 -11.097 5.281 -0.925 1.00 0.00 C ATOM 128 O GLY A 9 -10.560 4.175 -0.927 1.00 0.00 O ATOM 0 H GLY A 9 -8.479 6.874 -0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.649 7.309 -0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.384 6.908 -2.112 1.00 0.00 H new ATOM 132 N ASP A 10 -12.410 5.449 -0.795 1.00 0.00 N ATOM 133 CA ASP A 10 -13.309 4.310 -0.646 1.00 0.00 C ATOM 134 C ASP A 10 -13.019 3.272 -1.725 1.00 0.00 C ATOM 135 O ASP A 10 -13.229 2.075 -1.528 1.00 0.00 O ATOM 136 CB ASP A 10 -14.768 4.763 -0.726 1.00 0.00 C ATOM 137 CG ASP A 10 -15.080 5.485 -2.023 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.131 5.963 -2.679 1.00 0.00 O ATOM 139 OD2 ASP A 10 -16.273 5.571 -2.382 1.00 0.00 O ATOM 0 H ASP A 10 -12.873 6.358 -0.790 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.142 3.860 0.333 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -15.421 3.895 -0.631 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.988 5.421 0.115 1.00 0.00 H new ATOM 144 N ASN A 11 -12.518 3.748 -2.863 1.00 0.00 N ATOM 145 CA ASN A 11 -12.176 2.875 -3.975 1.00 0.00 C ATOM 146 C ASN A 11 -11.536 3.670 -5.109 1.00 0.00 C ATOM 147 O ASN A 11 -12.171 3.942 -6.129 1.00 0.00 O ATOM 148 CB ASN A 11 -13.415 2.134 -4.480 1.00 0.00 C ATOM 149 CG ASN A 11 -13.119 0.689 -4.833 1.00 0.00 C ATOM 150 OD1 ASN A 11 -13.736 -0.232 -4.297 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.170 0.483 -5.739 1.00 0.00 N ATOM 0 H ASN A 11 -12.341 4.738 -3.036 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.454 2.140 -3.619 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.192 2.167 -3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.809 2.646 -5.358 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.927 -0.468 -6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.684 1.276 -6.158 1.00 0.00 H new ATOM 158 N ALA A 12 -10.274 4.040 -4.920 1.00 0.00 N ATOM 159 CA ALA A 12 -9.540 4.805 -5.920 1.00 0.00 C ATOM 160 C ALA A 12 -9.287 3.973 -7.172 1.00 0.00 C ATOM 161 O ALA A 12 -9.409 2.748 -7.153 1.00 0.00 O ATOM 162 CB ALA A 12 -8.225 5.302 -5.338 1.00 0.00 C ATOM 0 H ALA A 12 -9.737 3.821 -4.081 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.148 5.664 -6.205 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.685 5.872 -6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.426 5.940 -4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.621 4.451 -5.025 1.00 0.00 H new ATOM 168 N THR A 13 -8.931 4.648 -8.261 1.00 0.00 N ATOM 169 CA THR A 13 -8.657 3.975 -9.525 1.00 0.00 C ATOM 170 C THR A 13 -7.509 2.980 -9.373 1.00 0.00 C ATOM 171 O THR A 13 -6.706 3.088 -8.446 1.00 0.00 O ATOM 172 CB THR A 13 -8.318 5.004 -10.606 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.257 5.842 -10.184 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.487 5.893 -10.972 1.00 0.00 C ATOM 0 H THR A 13 -8.826 5.662 -8.293 1.00 0.00 H new ATOM 0 HA THR A 13 -9.551 3.426 -9.821 1.00 0.00 H new ATOM 0 HB THR A 13 -8.036 4.421 -11.483 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.053 6.492 -10.889 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.179 6.599 -11.743 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.307 5.280 -11.347 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.818 6.441 -10.090 1.00 0.00 H new ATOM 182 N PRO A 14 -7.411 1.995 -10.285 1.00 0.00 N ATOM 183 CA PRO A 14 -6.353 0.983 -10.249 1.00 0.00 C ATOM 184 C PRO A 14 -4.973 1.599 -10.038 1.00 0.00 C ATOM 185 O PRO A 14 -4.076 0.961 -9.487 1.00 0.00 O ATOM 186 CB PRO A 14 -6.438 0.306 -11.629 1.00 0.00 C ATOM 187 CG PRO A 14 -7.418 1.112 -12.422 1.00 0.00 C ATOM 188 CD PRO A 14 -8.312 1.786 -11.423 1.00 0.00 C ATOM 0 HA PRO A 14 -6.487 0.289 -9.419 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.463 0.288 -12.116 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.768 -0.729 -11.537 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.905 1.846 -13.043 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.994 0.474 -13.092 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.710 2.726 -11.804 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.166 1.163 -11.156 1.00 0.00 H new ATOM 196 N GLU A 15 -4.813 2.844 -10.474 1.00 0.00 N ATOM 197 CA GLU A 15 -3.545 3.547 -10.326 1.00 0.00 C ATOM 198 C GLU A 15 -3.197 3.722 -8.852 1.00 0.00 C ATOM 199 O GLU A 15 -2.223 3.150 -8.360 1.00 0.00 O ATOM 200 CB GLU A 15 -3.611 4.912 -11.015 1.00 0.00 C ATOM 201 CG GLU A 15 -3.011 4.917 -12.412 1.00 0.00 C ATOM 202 CD GLU A 15 -3.703 3.946 -13.347 1.00 0.00 C ATOM 203 OE1 GLU A 15 -4.898 3.658 -13.126 1.00 0.00 O ATOM 204 OE2 GLU A 15 -3.050 3.473 -14.301 1.00 0.00 O ATOM 0 H GLU A 15 -5.545 3.386 -10.932 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.765 2.950 -10.799 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.652 5.230 -11.074 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.088 5.645 -10.401 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.074 5.923 -12.827 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.953 4.664 -12.350 1.00 0.00 H new ATOM 211 N GLN A 16 -4.005 4.511 -8.149 1.00 0.00 N ATOM 212 CA GLN A 16 -3.787 4.756 -6.729 1.00 0.00 C ATOM 213 C GLN A 16 -3.842 3.449 -5.945 1.00 0.00 C ATOM 214 O GLN A 16 -3.114 3.266 -4.969 1.00 0.00 O ATOM 215 CB GLN A 16 -4.833 5.734 -6.191 1.00 0.00 C ATOM 216 CG GLN A 16 -4.339 7.169 -6.108 1.00 0.00 C ATOM 217 CD GLN A 16 -5.401 8.122 -5.595 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.020 7.879 -4.559 1.00 0.00 O ATOM 219 NE2 GLN A 16 -5.618 9.213 -6.320 1.00 0.00 N ATOM 0 H GLN A 16 -4.816 4.991 -8.540 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.797 5.195 -6.605 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.714 5.699 -6.831 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.146 5.408 -5.199 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.469 7.213 -5.452 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.011 7.494 -7.095 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.081 9.374 -7.172 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.321 9.890 -6.025 1.00 0.00 H new ATOM 228 N MET A 17 -4.710 2.541 -6.382 1.00 0.00 N ATOM 229 CA MET A 17 -4.858 1.248 -5.725 1.00 0.00 C ATOM 230 C MET A 17 -3.567 0.444 -5.828 1.00 0.00 C ATOM 231 O MET A 17 -3.144 -0.198 -4.866 1.00 0.00 O ATOM 232 CB MET A 17 -6.018 0.467 -6.348 1.00 0.00 C ATOM 233 CG MET A 17 -7.160 0.201 -5.380 1.00 0.00 C ATOM 234 SD MET A 17 -7.313 -1.542 -4.941 1.00 0.00 S ATOM 235 CE MET A 17 -5.746 -1.823 -4.121 1.00 0.00 C ATOM 0 H MET A 17 -5.321 2.677 -7.188 1.00 0.00 H new ATOM 0 HA MET A 17 -5.075 1.420 -4.671 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.400 1.022 -7.205 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.644 -0.484 -6.726 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.006 0.787 -4.474 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.095 0.542 -5.825 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.877 -2.558 -3.327 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.019 -2.194 -4.843 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.387 -0.887 -3.693 1.00 0.00 H new ATOM 245 N HIS A 18 -2.943 0.487 -7.001 1.00 0.00 N ATOM 246 CA HIS A 18 -1.697 -0.233 -7.230 1.00 0.00 C ATOM 247 C HIS A 18 -0.573 0.354 -6.382 1.00 0.00 C ATOM 248 O HIS A 18 0.241 -0.378 -5.820 1.00 0.00 O ATOM 249 CB HIS A 18 -1.318 -0.183 -8.712 1.00 0.00 C ATOM 250 CG HIS A 18 -1.599 -1.458 -9.445 1.00 0.00 C ATOM 251 ND1 HIS A 18 -0.608 -2.244 -9.997 1.00 0.00 N ATOM 252 CD2 HIS A 18 -2.768 -2.085 -9.717 1.00 0.00 C ATOM 253 CE1 HIS A 18 -1.156 -3.297 -10.577 1.00 0.00 C ATOM 254 NE2 HIS A 18 -2.465 -3.225 -10.420 1.00 0.00 N ATOM 0 H HIS A 18 -3.280 1.013 -7.807 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.845 -1.273 -6.939 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.864 0.630 -9.191 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.257 0.051 -8.800 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.755 -1.751 -9.434 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.624 -4.083 -11.092 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.142 -3.906 -10.765 1.00 0.00 H new ATOM 263 N GLN A 19 -0.539 1.680 -6.292 1.00 0.00 N ATOM 264 CA GLN A 19 0.482 2.367 -5.509 1.00 0.00 C ATOM 265 C GLN A 19 0.433 1.923 -4.050 1.00 0.00 C ATOM 266 O GLN A 19 1.425 1.439 -3.503 1.00 0.00 O ATOM 267 CB GLN A 19 0.294 3.884 -5.605 1.00 0.00 C ATOM 268 CG GLN A 19 1.494 4.609 -6.194 1.00 0.00 C ATOM 269 CD GLN A 19 1.134 5.449 -7.404 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.282 5.011 -8.545 1.00 0.00 O ATOM 271 NE2 GLN A 19 0.658 6.665 -7.160 1.00 0.00 N ATOM 0 H GLN A 19 -1.206 2.300 -6.751 1.00 0.00 H new ATOM 0 HA GLN A 19 1.459 2.106 -5.917 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.584 4.095 -6.216 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.093 4.281 -4.610 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.937 5.249 -5.431 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.252 3.878 -6.476 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.552 6.988 -6.198 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.399 7.276 -7.934 1.00 0.00 H new ATOM 280 N TYR A 20 -0.728 2.087 -3.425 1.00 0.00 N ATOM 281 CA TYR A 20 -0.903 1.699 -2.033 1.00 0.00 C ATOM 282 C TYR A 20 -0.684 0.200 -1.861 1.00 0.00 C ATOM 283 O TYR A 20 0.221 -0.227 -1.145 1.00 0.00 O ATOM 284 CB TYR A 20 -2.301 2.086 -1.546 1.00 0.00 C ATOM 285 CG TYR A 20 -2.658 1.501 -0.198 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.847 1.713 0.909 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.802 0.735 -0.036 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.169 1.177 2.142 1.00 0.00 C ATOM 289 CE2 TYR A 20 -4.132 0.197 1.191 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.314 0.420 2.277 1.00 0.00 C ATOM 291 OH TYR A 20 -3.640 -0.116 3.502 1.00 0.00 O ATOM 0 H TYR A 20 -1.560 2.485 -3.861 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.162 2.228 -1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.369 3.172 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.036 1.758 -2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.950 2.306 0.805 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.446 0.556 -0.885 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.528 1.350 2.994 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -5.028 -0.396 1.300 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.477 -0.621 3.426 1.00 0.00 H new ATOM 301 N ALA A 21 -1.520 -0.597 -2.522 1.00 0.00 N ATOM 302 CA ALA A 21 -1.418 -2.050 -2.441 1.00 0.00 C ATOM 303 C ALA A 21 0.018 -2.512 -2.665 1.00 0.00 C ATOM 304 O ALA A 21 0.449 -3.523 -2.110 1.00 0.00 O ATOM 305 CB ALA A 21 -2.353 -2.701 -3.449 1.00 0.00 C ATOM 0 H ALA A 21 -2.275 -0.260 -3.119 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.716 -2.357 -1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.267 -3.785 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.380 -2.404 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.083 -2.381 -4.455 1.00 0.00 H new ATOM 311 N HIS A 22 0.759 -1.757 -3.470 1.00 0.00 N ATOM 312 CA HIS A 22 2.150 -2.083 -3.752 1.00 0.00 C ATOM 313 C HIS A 22 2.989 -1.918 -2.489 1.00 0.00 C ATOM 314 O HIS A 22 3.651 -2.855 -2.042 1.00 0.00 O ATOM 315 CB HIS A 22 2.686 -1.190 -4.877 1.00 0.00 C ATOM 316 CG HIS A 22 4.178 -1.213 -5.014 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.842 -2.029 -5.906 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.135 -0.510 -4.365 1.00 0.00 C ATOM 319 CE1 HIS A 22 6.144 -1.827 -5.798 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.347 -0.910 -4.871 1.00 0.00 N ATOM 0 H HIS A 22 0.419 -0.917 -3.937 1.00 0.00 H new ATOM 0 HA HIS A 22 2.213 -3.121 -4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.240 -1.504 -5.820 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.363 -0.164 -4.698 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.975 0.228 -3.593 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.911 -2.327 -6.371 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.257 -0.556 -4.578 1.00 0.00 H new ATOM 329 N GLN A 23 2.943 -0.722 -1.908 1.00 0.00 N ATOM 330 CA GLN A 23 3.687 -0.442 -0.687 1.00 0.00 C ATOM 331 C GLN A 23 3.215 -1.359 0.436 1.00 0.00 C ATOM 332 O GLN A 23 4.001 -1.777 1.286 1.00 0.00 O ATOM 333 CB GLN A 23 3.512 1.021 -0.276 1.00 0.00 C ATOM 334 CG GLN A 23 4.370 1.985 -1.081 1.00 0.00 C ATOM 335 CD GLN A 23 3.947 3.430 -0.903 1.00 0.00 C ATOM 336 OE1 GLN A 23 2.798 3.716 -0.567 1.00 0.00 O ATOM 337 NE2 GLN A 23 4.877 4.351 -1.129 1.00 0.00 N ATOM 0 H GLN A 23 2.400 0.065 -2.263 1.00 0.00 H new ATOM 0 HA GLN A 23 4.745 -0.626 -0.876 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.464 1.299 -0.389 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.757 1.125 0.781 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.412 1.876 -0.781 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.313 1.721 -2.137 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.817 4.069 -1.406 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.651 5.340 -1.026 1.00 0.00 H new ATOM 346 N LEU A 24 1.923 -1.675 0.420 1.00 0.00 N ATOM 347 CA LEU A 24 1.334 -2.552 1.424 1.00 0.00 C ATOM 348 C LEU A 24 2.031 -3.908 1.427 1.00 0.00 C ATOM 349 O LEU A 24 2.498 -4.377 2.466 1.00 0.00 O ATOM 350 CB LEU A 24 -0.161 -2.733 1.150 1.00 0.00 C ATOM 351 CG LEU A 24 -0.976 -3.274 2.325 1.00 0.00 C ATOM 352 CD1 LEU A 24 -2.465 -3.164 2.036 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.593 -4.716 2.620 1.00 0.00 C ATOM 0 H LEU A 24 1.263 -1.335 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 24 1.465 -2.093 2.404 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.578 -1.772 0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.280 -3.410 0.304 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.752 -2.673 3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.030 -3.554 2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.728 -2.119 1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.706 -3.741 1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.183 -5.085 3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.788 -5.331 1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.466 -4.767 2.871 1.00 0.00 H new ATOM 365 N ARG A 25 2.105 -4.530 0.254 1.00 0.00 N ATOM 366 CA ARG A 25 2.753 -5.828 0.118 1.00 0.00 C ATOM 367 C ARG A 25 4.214 -5.740 0.543 1.00 0.00 C ATOM 368 O ARG A 25 4.717 -6.605 1.259 1.00 0.00 O ATOM 369 CB ARG A 25 2.657 -6.323 -1.326 1.00 0.00 C ATOM 370 CG ARG A 25 1.403 -7.134 -1.609 1.00 0.00 C ATOM 371 CD ARG A 25 1.301 -8.341 -0.690 1.00 0.00 C ATOM 372 NE ARG A 25 0.577 -9.446 -1.315 1.00 0.00 N ATOM 373 CZ ARG A 25 -0.750 -9.511 -1.397 1.00 0.00 C ATOM 374 NH1 ARG A 25 -1.500 -8.536 -0.900 1.00 0.00 N ATOM 375 NH2 ARG A 25 -1.328 -10.553 -1.979 1.00 0.00 N ATOM 0 H ARG A 25 1.724 -4.155 -0.615 1.00 0.00 H new ATOM 0 HA ARG A 25 2.241 -6.538 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.684 -5.465 -1.998 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.532 -6.932 -1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.524 -6.503 -1.481 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.409 -7.465 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.302 -8.673 -0.415 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.797 -8.053 0.232 1.00 0.00 H new ATOM 0 HE ARG A 25 1.121 -10.213 -1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.060 -7.732 -0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.516 -8.591 -0.965 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.756 -11.305 -2.364 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.345 -10.603 -2.042 1.00 0.00 H new ATOM 389 N ARG A 26 4.888 -4.682 0.102 1.00 0.00 N ATOM 390 CA ARG A 26 6.290 -4.476 0.444 1.00 0.00 C ATOM 391 C ARG A 26 6.449 -4.281 1.949 1.00 0.00 C ATOM 392 O ARG A 26 7.472 -4.645 2.528 1.00 0.00 O ATOM 393 CB ARG A 26 6.848 -3.264 -0.305 1.00 0.00 C ATOM 394 CG ARG A 26 8.366 -3.237 -0.373 1.00 0.00 C ATOM 395 CD ARG A 26 8.874 -3.681 -1.736 1.00 0.00 C ATOM 396 NE ARG A 26 8.279 -4.948 -2.157 1.00 0.00 N ATOM 397 CZ ARG A 26 8.819 -5.755 -3.068 1.00 0.00 C ATOM 398 NH1 ARG A 26 9.961 -5.429 -3.662 1.00 0.00 N ATOM 399 NH2 ARG A 26 8.214 -6.891 -3.389 1.00 0.00 N ATOM 0 H ARG A 26 4.486 -3.956 -0.491 1.00 0.00 H new ATOM 0 HA ARG A 26 6.851 -5.362 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.447 -3.258 -1.319 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.498 -2.354 0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.722 -2.229 -0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.777 -3.888 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.649 -2.912 -2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.959 -3.783 -1.703 1.00 0.00 H new ATOM 0 HE ARG A 26 7.398 -5.231 -1.728 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.430 -4.556 -3.421 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.369 -6.052 -4.359 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.335 -7.146 -2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.627 -7.509 -4.087 1.00 0.00 H new ATOM 413 N TYR A 27 5.426 -3.707 2.576 1.00 0.00 N ATOM 414 CA TYR A 27 5.445 -3.467 4.014 1.00 0.00 C ATOM 415 C TYR A 27 5.434 -4.787 4.780 1.00 0.00 C ATOM 416 O TYR A 27 6.300 -5.036 5.619 1.00 0.00 O ATOM 417 CB TYR A 27 4.244 -2.609 4.425 1.00 0.00 C ATOM 418 CG TYR A 27 4.114 -2.411 5.920 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.649 -3.433 6.737 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.453 -1.201 6.512 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.526 -3.257 8.102 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.334 -1.016 7.877 1.00 0.00 C ATOM 423 CZ TYR A 27 3.870 -2.047 8.667 1.00 0.00 C ATOM 424 OH TYR A 27 3.750 -1.867 10.026 1.00 0.00 O ATOM 0 H TYR A 27 4.573 -3.399 2.109 1.00 0.00 H new ATOM 0 HA TYR A 27 6.362 -2.932 4.260 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.326 -1.634 3.945 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.332 -3.074 4.049 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.379 -4.382 6.298 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.815 -0.391 5.896 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.163 -4.062 8.723 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.603 -0.069 8.322 1.00 0.00 H new ATOM 0 HH TYR A 27 4.034 -0.959 10.262 1.00 0.00 H new ATOM 434 N ILE A 28 4.448 -5.629 4.485 1.00 0.00 N ATOM 435 CA ILE A 28 4.326 -6.923 5.146 1.00 0.00 C ATOM 436 C ILE A 28 5.587 -7.759 4.944 1.00 0.00 C ATOM 437 O ILE A 28 6.070 -8.411 5.870 1.00 0.00 O ATOM 438 CB ILE A 28 3.086 -7.699 4.637 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.433 -8.468 5.787 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.444 -8.644 3.495 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.166 -7.822 6.303 1.00 0.00 C ATOM 0 H ILE A 28 3.723 -5.438 3.793 1.00 0.00 H new ATOM 0 HA ILE A 28 4.199 -6.735 6.212 1.00 0.00 H new ATOM 0 HB ILE A 28 2.373 -6.971 4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.205 -9.480 5.453 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.146 -8.555 6.606 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.549 -9.171 3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.856 -8.071 2.664 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.184 -9.367 3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.758 -8.421 7.117 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.391 -6.820 6.668 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.435 -7.759 5.497 1.00 0.00 H new ATOM 453 N ASN A 29 6.115 -7.728 3.726 1.00 0.00 N ATOM 454 CA ASN A 29 7.321 -8.476 3.395 1.00 0.00 C ATOM 455 C ASN A 29 8.534 -7.888 4.108 1.00 0.00 C ATOM 456 O ASN A 29 9.470 -8.607 4.459 1.00 0.00 O ATOM 457 CB ASN A 29 7.551 -8.471 1.882 1.00 0.00 C ATOM 458 CG ASN A 29 8.272 -9.716 1.403 1.00 0.00 C ATOM 459 OD1 ASN A 29 9.137 -10.252 2.095 1.00 0.00 O ATOM 460 ND2 ASN A 29 7.918 -10.183 0.211 1.00 0.00 N ATOM 0 H ASN A 29 5.726 -7.192 2.950 1.00 0.00 H new ATOM 0 HA ASN A 29 7.186 -9.504 3.730 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.591 -8.391 1.372 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.132 -7.590 1.608 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.369 -11.018 -0.164 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.196 -9.707 -0.329 1.00 0.00 H new ATOM 467 N MET A 30 8.510 -6.576 4.320 1.00 0.00 N ATOM 468 CA MET A 30 9.606 -5.889 4.993 1.00 0.00 C ATOM 469 C MET A 30 9.620 -6.219 6.482 1.00 0.00 C ATOM 470 O MET A 30 10.683 -6.375 7.084 1.00 0.00 O ATOM 471 CB MET A 30 9.486 -4.377 4.797 1.00 0.00 C ATOM 472 CG MET A 30 10.234 -3.860 3.579 1.00 0.00 C ATOM 473 SD MET A 30 10.783 -2.153 3.774 1.00 0.00 S ATOM 474 CE MET A 30 9.541 -1.287 2.816 1.00 0.00 C ATOM 0 H MET A 30 7.743 -5.967 4.035 1.00 0.00 H new ATOM 0 HA MET A 30 10.542 -6.232 4.552 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.432 -4.114 4.705 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.864 -3.873 5.686 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.099 -4.497 3.391 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.589 -3.932 2.703 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.541 -0.232 3.089 1.00 0.00 H new ATOM 0 HE2 MET A 30 9.765 -1.387 1.754 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.560 -1.715 3.021 1.00 0.00 H new ATOM 484 N LEU A 31 8.433 -6.323 7.070 1.00 0.00 N ATOM 485 CA LEU A 31 8.307 -6.634 8.489 1.00 0.00 C ATOM 486 C LEU A 31 8.083 -8.128 8.701 1.00 0.00 C ATOM 487 O LEU A 31 9.077 -8.846 8.940 1.00 0.00 O ATOM 488 CB LEU A 31 7.154 -5.840 9.106 1.00 0.00 C ATOM 489 CG LEU A 31 7.382 -4.330 9.195 1.00 0.00 C ATOM 490 CD1 LEU A 31 6.207 -3.652 9.880 1.00 0.00 C ATOM 491 CD2 LEU A 31 8.678 -4.032 9.934 1.00 0.00 C ATOM 492 OXT LEU A 31 6.916 -8.567 8.628 1.00 0.00 O ATOM 0 H LEU A 31 7.544 -6.196 6.586 1.00 0.00 H new ATOM 0 HA LEU A 31 9.237 -6.352 8.982 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.253 -6.022 8.520 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.965 -6.223 10.109 1.00 0.00 H new ATOM 0 HG LEU A 31 7.463 -3.932 8.183 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.387 -2.578 9.934 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.297 -3.839 9.310 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.093 -4.052 10.888 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.826 -2.953 9.989 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.625 -4.443 10.942 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.513 -4.486 9.401 1.00 0.00 H new TER 504 LEU A 31