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+ -174:sc= 0 (180deg=-0.00604) USER MOD Single : A 7 TYR OH : rot -56:sc=0.000143 USER MOD Single : A 11 ASN : amide:sc= -0.242 K(o=-0.24,f=-2.1) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 16 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.12) USER MOD Single : A 17 MET CE :methyl 166:sc=-0.00138 (180deg=-0.0899) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) 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= -1.27 K(o=-1.3,f=-0.39) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00756 X(o=-0.0076,f=-0.28) USER MOD Single : A 30 MET CE :methyl 173:sc= 0 (180deg=-0.0337) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.524 6.144 9.245 1.00 0.00 N ATOM 2 CA ALA A 1 8.734 5.008 9.787 1.00 0.00 C ATOM 3 C ALA A 1 7.805 4.430 8.723 1.00 0.00 C ATOM 4 O ALA A 1 6.638 4.813 8.632 1.00 0.00 O ATOM 5 CB ALA A 1 7.933 5.455 11.000 1.00 0.00 C ATOM 0 H1 ALA A 1 10.219 6.453 9.954 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.021 5.841 8.383 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.886 6.933 9.018 1.00 0.00 H new ATOM 0 HA ALA A 1 9.429 4.226 10.091 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.359 4.613 11.387 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.613 5.816 11.772 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.253 6.256 10.712 1.00 0.00 H new ATOM 13 N PRO A 2 8.313 3.496 7.902 1.00 0.00 N ATOM 14 CA PRO A 2 7.536 2.860 6.840 1.00 0.00 C ATOM 15 C PRO A 2 6.814 1.615 7.331 1.00 0.00 C ATOM 16 O PRO A 2 7.397 0.531 7.359 1.00 0.00 O ATOM 17 CB PRO A 2 8.626 2.468 5.854 1.00 0.00 C ATOM 18 CG PRO A 2 9.753 2.055 6.737 1.00 0.00 C ATOM 19 CD PRO A 2 9.696 2.976 7.935 1.00 0.00 C ATOM 0 HA PRO A 2 6.757 3.506 6.436 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.306 1.655 5.203 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.904 3.302 5.209 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.651 1.013 7.040 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.708 2.145 6.220 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.902 2.442 8.863 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.429 3.779 7.860 1.00 0.00 H new ATOM 27 N LEU A 3 5.554 1.759 7.725 1.00 0.00 N ATOM 28 CA LEU A 3 4.801 0.616 8.214 1.00 0.00 C ATOM 29 C LEU A 3 3.460 0.466 7.489 1.00 0.00 C ATOM 30 O LEU A 3 3.432 0.147 6.302 1.00 0.00 O ATOM 31 CB LEU A 3 4.615 0.712 9.732 1.00 0.00 C ATOM 32 CG LEU A 3 4.255 2.104 10.257 1.00 0.00 C ATOM 33 CD1 LEU A 3 3.238 2.005 11.384 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.504 2.834 10.727 1.00 0.00 C ATOM 0 H LEU A 3 5.041 2.641 7.715 1.00 0.00 H new ATOM 0 HA LEU A 3 5.375 -0.285 7.997 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.832 0.015 10.031 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.535 0.385 10.216 1.00 0.00 H new ATOM 0 HG LEU A 3 3.808 2.674 9.442 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.995 3.005 11.744 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.333 1.522 11.016 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.656 1.417 12.201 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.230 3.822 11.097 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.978 2.265 11.527 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.199 2.938 9.894 1.00 0.00 H new ATOM 46 N GLU A 4 2.352 0.681 8.197 1.00 0.00 N ATOM 47 CA GLU A 4 1.033 0.547 7.595 1.00 0.00 C ATOM 48 C GLU A 4 0.651 1.810 6.824 1.00 0.00 C ATOM 49 O GLU A 4 0.436 2.865 7.420 1.00 0.00 O ATOM 50 CB GLU A 4 -0.013 0.258 8.675 1.00 0.00 C ATOM 51 CG GLU A 4 -0.621 -1.132 8.575 1.00 0.00 C ATOM 52 CD GLU A 4 -1.967 -1.131 7.878 1.00 0.00 C ATOM 53 OE1 GLU A 4 -2.188 -0.256 7.014 1.00 0.00 O ATOM 54 OE2 GLU A 4 -2.800 -2.006 8.195 1.00 0.00 O ATOM 0 H GLU A 4 2.344 0.947 9.182 1.00 0.00 H new ATOM 0 HA GLU A 4 1.064 -0.286 6.893 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.448 0.375 9.656 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.809 1.000 8.606 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.063 -1.786 8.034 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.735 -1.548 9.576 1.00 0.00 H new ATOM 61 N PRO A 5 0.557 1.722 5.484 1.00 0.00 N ATOM 62 CA PRO A 5 0.194 2.869 4.647 1.00 0.00 C ATOM 63 C PRO A 5 -1.242 3.323 4.895 1.00 0.00 C ATOM 64 O PRO A 5 -1.807 3.068 5.958 1.00 0.00 O ATOM 65 CB PRO A 5 0.353 2.348 3.210 1.00 0.00 C ATOM 66 CG PRO A 5 1.102 1.063 3.324 1.00 0.00 C ATOM 67 CD PRO A 5 0.789 0.511 4.684 1.00 0.00 C ATOM 0 HA PRO A 5 0.816 3.738 4.860 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.618 2.194 2.740 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.896 3.064 2.592 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.799 0.366 2.543 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.173 1.226 3.208 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.088 -0.135 4.666 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.614 -0.082 5.079 1.00 0.00 H new ATOM 75 N GLU A 6 -1.828 3.996 3.909 1.00 0.00 N ATOM 76 CA GLU A 6 -3.199 4.481 4.027 1.00 0.00 C ATOM 77 C GLU A 6 -3.979 4.225 2.741 1.00 0.00 C ATOM 78 O GLU A 6 -3.551 4.616 1.655 1.00 0.00 O ATOM 79 CB GLU A 6 -3.207 5.975 4.354 1.00 0.00 C ATOM 80 CG GLU A 6 -2.792 6.288 5.782 1.00 0.00 C ATOM 81 CD GLU A 6 -3.341 7.614 6.271 1.00 0.00 C ATOM 82 OE1 GLU A 6 -4.495 7.639 6.747 1.00 0.00 O ATOM 83 OE2 GLU A 6 -2.616 8.628 6.177 1.00 0.00 O ATOM 0 H GLU A 6 -1.376 4.217 3.022 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.682 3.936 4.838 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.536 6.492 3.668 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.208 6.371 4.180 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.138 5.491 6.440 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.704 6.304 5.845 1.00 0.00 H new ATOM 90 N TYR A 7 -5.129 3.568 2.872 1.00 0.00 N ATOM 91 CA TYR A 7 -5.973 3.260 1.720 1.00 0.00 C ATOM 92 C TYR A 7 -6.245 4.519 0.897 1.00 0.00 C ATOM 93 O TYR A 7 -6.468 5.595 1.452 1.00 0.00 O ATOM 94 CB TYR A 7 -7.292 2.638 2.183 1.00 0.00 C ATOM 95 CG TYR A 7 -8.062 1.946 1.080 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.695 0.681 0.641 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.158 2.555 0.482 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.395 0.042 -0.364 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.865 1.921 -0.524 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.479 0.666 -0.943 1.00 0.00 C ATOM 101 OH TYR A 7 -10.179 0.032 -1.943 1.00 0.00 O ATOM 0 H TYR A 7 -5.498 3.239 3.764 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.446 2.544 1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.085 1.919 2.975 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.918 3.418 2.616 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.847 0.188 1.093 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.463 3.539 0.807 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.094 -0.941 -0.694 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.715 2.407 -0.979 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.567 -0.204 -2.671 1.00 0.00 H new ATOM 111 N PRO A 8 -6.221 4.405 -0.443 1.00 0.00 N ATOM 112 CA PRO A 8 -6.454 5.534 -1.333 1.00 0.00 C ATOM 113 C PRO A 8 -7.931 5.734 -1.656 1.00 0.00 C ATOM 114 O PRO A 8 -8.479 5.073 -2.538 1.00 0.00 O ATOM 115 CB PRO A 8 -5.678 5.132 -2.583 1.00 0.00 C ATOM 116 CG PRO A 8 -5.751 3.640 -2.620 1.00 0.00 C ATOM 117 CD PRO A 8 -5.954 3.166 -1.197 1.00 0.00 C ATOM 0 HA PRO A 8 -6.141 6.481 -0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.118 5.571 -3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.645 5.476 -2.534 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.573 3.311 -3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.836 3.220 -3.038 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.787 2.467 -1.124 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.071 2.651 -0.818 1.00 0.00 H new ATOM 125 N GLY A 9 -8.570 6.654 -0.939 1.00 0.00 N ATOM 126 CA GLY A 9 -9.976 6.928 -1.168 1.00 0.00 C ATOM 127 C GLY A 9 -10.844 5.705 -0.987 1.00 0.00 C ATOM 128 O GLY A 9 -10.344 4.581 -0.965 1.00 0.00 O ATOM 0 H GLY A 9 -8.139 7.214 -0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.307 7.708 -0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.107 7.315 -2.178 1.00 0.00 H new ATOM 132 N ASP A 10 -12.153 5.917 -0.878 1.00 0.00 N ATOM 133 CA ASP A 10 -13.090 4.811 -0.723 1.00 0.00 C ATOM 134 C ASP A 10 -12.828 3.759 -1.796 1.00 0.00 C ATOM 135 O ASP A 10 -13.081 2.570 -1.597 1.00 0.00 O ATOM 136 CB ASP A 10 -14.533 5.315 -0.815 1.00 0.00 C ATOM 137 CG ASP A 10 -15.340 4.986 0.426 1.00 0.00 C ATOM 138 OD1 ASP A 10 -15.297 5.779 1.390 1.00 0.00 O ATOM 139 OD2 ASP A 10 -16.015 3.935 0.434 1.00 0.00 O ATOM 0 H ASP A 10 -12.586 6.840 -0.894 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.946 4.361 0.259 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.529 6.394 -0.967 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.015 4.872 -1.687 1.00 0.00 H new ATOM 144 N ASN A 11 -12.302 4.213 -2.931 1.00 0.00 N ATOM 145 CA ASN A 11 -11.981 3.328 -4.039 1.00 0.00 C ATOM 146 C ASN A 11 -11.305 4.101 -5.167 1.00 0.00 C ATOM 147 O ASN A 11 -11.925 4.405 -6.186 1.00 0.00 O ATOM 148 CB ASN A 11 -13.242 2.633 -4.555 1.00 0.00 C ATOM 149 CG ASN A 11 -12.944 1.643 -5.664 1.00 0.00 C ATOM 150 OD1 ASN A 11 -11.784 1.359 -5.963 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.993 1.111 -6.280 1.00 0.00 N ATOM 0 H ASN A 11 -12.089 5.195 -3.104 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.289 2.568 -3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.731 2.114 -3.730 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.943 3.383 -4.920 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.855 0.438 -7.034 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.937 1.375 -5.999 1.00 0.00 H new ATOM 158 N ALA A 12 -10.029 4.417 -4.971 1.00 0.00 N ATOM 159 CA ALA A 12 -9.259 5.157 -5.963 1.00 0.00 C ATOM 160 C ALA A 12 -9.032 4.325 -7.221 1.00 0.00 C ATOM 161 O ALA A 12 -9.303 3.125 -7.241 1.00 0.00 O ATOM 162 CB ALA A 12 -7.928 5.596 -5.370 1.00 0.00 C ATOM 0 H ALA A 12 -9.505 4.171 -4.131 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.831 6.040 -6.247 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.360 6.148 -6.119 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.108 6.236 -4.506 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.361 4.718 -5.059 1.00 0.00 H new ATOM 168 N THR A 13 -8.530 4.974 -8.267 1.00 0.00 N ATOM 169 CA THR A 13 -8.262 4.299 -9.533 1.00 0.00 C ATOM 170 C THR A 13 -7.276 3.149 -9.336 1.00 0.00 C ATOM 171 O THR A 13 -6.437 3.188 -8.436 1.00 0.00 O ATOM 172 CB THR A 13 -7.708 5.293 -10.556 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.145 4.614 -11.664 1.00 0.00 O ATOM 174 CG2 THR A 13 -6.641 6.206 -9.989 1.00 0.00 C ATOM 0 H THR A 13 -8.300 5.968 -8.263 1.00 0.00 H new ATOM 0 HA THR A 13 -9.201 3.890 -9.906 1.00 0.00 H new ATOM 0 HB THR A 13 -8.562 5.900 -10.857 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.798 5.268 -12.307 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.292 6.885 -10.767 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.057 6.783 -9.164 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.805 5.608 -9.628 1.00 0.00 H new ATOM 182 N PRO A 14 -7.365 2.103 -10.179 1.00 0.00 N ATOM 183 CA PRO A 14 -6.477 0.939 -10.090 1.00 0.00 C ATOM 184 C PRO A 14 -5.011 1.333 -9.932 1.00 0.00 C ATOM 185 O PRO A 14 -4.220 0.592 -9.348 1.00 0.00 O ATOM 186 CB PRO A 14 -6.702 0.230 -11.424 1.00 0.00 C ATOM 187 CG PRO A 14 -8.102 0.576 -11.798 1.00 0.00 C ATOM 188 CD PRO A 14 -8.339 1.971 -11.282 1.00 0.00 C ATOM 0 HA PRO A 14 -6.695 0.322 -9.218 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.994 0.571 -12.179 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.572 -0.848 -11.328 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.239 0.531 -12.878 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.808 -0.128 -11.358 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.171 2.719 -12.057 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.363 2.100 -10.931 1.00 0.00 H new ATOM 196 N GLU A 15 -4.657 2.504 -10.451 1.00 0.00 N ATOM 197 CA GLU A 15 -3.286 2.994 -10.362 1.00 0.00 C ATOM 198 C GLU A 15 -2.924 3.322 -8.917 1.00 0.00 C ATOM 199 O GLU A 15 -2.012 2.726 -8.343 1.00 0.00 O ATOM 200 CB GLU A 15 -3.105 4.233 -11.241 1.00 0.00 C ATOM 201 CG GLU A 15 -1.651 4.557 -11.543 1.00 0.00 C ATOM 202 CD GLU A 15 -1.385 4.727 -13.027 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.753 5.786 -13.577 1.00 0.00 O ATOM 204 OE2 GLU A 15 -0.811 3.802 -13.637 1.00 0.00 O ATOM 0 H GLU A 15 -5.299 3.130 -10.937 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.620 2.208 -10.718 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.638 4.083 -12.180 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.564 5.089 -10.747 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.371 5.472 -11.021 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.017 3.761 -11.153 1.00 0.00 H new ATOM 211 N GLN A 16 -3.648 4.273 -8.334 1.00 0.00 N ATOM 212 CA GLN A 16 -3.406 4.677 -6.954 1.00 0.00 C ATOM 213 C GLN A 16 -3.592 3.498 -6.006 1.00 0.00 C ATOM 214 O GLN A 16 -2.830 3.325 -5.055 1.00 0.00 O ATOM 215 CB GLN A 16 -4.346 5.818 -6.560 1.00 0.00 C ATOM 216 CG GLN A 16 -3.932 7.168 -7.121 1.00 0.00 C ATOM 217 CD GLN A 16 -2.663 7.699 -6.484 1.00 0.00 C ATOM 218 OE1 GLN A 16 -2.697 8.296 -5.408 1.00 0.00 O ATOM 219 NE2 GLN A 16 -1.533 7.483 -7.148 1.00 0.00 N ATOM 0 H GLN A 16 -4.405 4.777 -8.795 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.376 5.025 -6.878 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.353 5.584 -6.905 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.389 5.883 -5.473 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.785 7.080 -8.197 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.739 7.884 -6.967 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.551 6.983 -8.037 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.647 7.817 -6.769 1.00 0.00 H new ATOM 228 N MET A 17 -4.609 2.686 -6.275 1.00 0.00 N ATOM 229 CA MET A 17 -4.893 1.519 -5.450 1.00 0.00 C ATOM 230 C MET A 17 -3.720 0.544 -5.476 1.00 0.00 C ATOM 231 O MET A 17 -3.371 -0.050 -4.456 1.00 0.00 O ATOM 232 CB MET A 17 -6.168 0.823 -5.934 1.00 0.00 C ATOM 233 CG MET A 17 -7.230 0.682 -4.856 1.00 0.00 C ATOM 234 SD MET A 17 -8.100 -0.896 -4.939 1.00 0.00 S ATOM 235 CE MET A 17 -6.838 -2.010 -4.326 1.00 0.00 C ATOM 0 H MET A 17 -5.250 2.815 -7.058 1.00 0.00 H new ATOM 0 HA MET A 17 -5.043 1.853 -4.423 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.584 1.385 -6.771 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.911 -0.167 -6.311 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.763 0.784 -3.876 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.950 1.495 -4.952 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.289 -2.972 -4.082 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.074 -2.151 -5.091 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.382 -1.586 -3.432 1.00 0.00 H new ATOM 245 N HIS A 18 -3.115 0.390 -6.649 1.00 0.00 N ATOM 246 CA HIS A 18 -1.978 -0.508 -6.809 1.00 0.00 C ATOM 247 C HIS A 18 -0.772 0.004 -6.028 1.00 0.00 C ATOM 248 O HIS A 18 -0.061 -0.769 -5.387 1.00 0.00 O ATOM 249 CB HIS A 18 -1.620 -0.654 -8.290 1.00 0.00 C ATOM 250 CG HIS A 18 -2.079 -1.947 -8.891 1.00 0.00 C ATOM 251 ND1 HIS A 18 -1.220 -2.851 -9.479 1.00 0.00 N ATOM 252 CD2 HIS A 18 -3.317 -2.487 -8.993 1.00 0.00 C ATOM 253 CE1 HIS A 18 -1.908 -3.890 -9.917 1.00 0.00 C ATOM 254 NE2 HIS A 18 -3.183 -3.694 -9.633 1.00 0.00 N ATOM 0 H HIS A 18 -3.393 0.875 -7.502 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.257 -1.485 -6.414 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.062 0.173 -8.846 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.539 -0.573 -8.404 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.238 -2.049 -8.637 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.498 -4.753 -10.421 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.945 -4.336 -9.854 1.00 0.00 H new ATOM 263 N GLN A 19 -0.550 1.313 -6.085 1.00 0.00 N ATOM 264 CA GLN A 19 0.569 1.930 -5.381 1.00 0.00 C ATOM 265 C GLN A 19 0.471 1.676 -3.880 1.00 0.00 C ATOM 266 O GLN A 19 1.432 1.232 -3.252 1.00 0.00 O ATOM 267 CB GLN A 19 0.605 3.434 -5.656 1.00 0.00 C ATOM 268 CG GLN A 19 1.465 3.814 -6.850 1.00 0.00 C ATOM 269 CD GLN A 19 2.238 5.099 -6.628 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.912 6.140 -7.199 1.00 0.00 O ATOM 271 NE2 GLN A 19 3.270 5.032 -5.794 1.00 0.00 N ATOM 0 H GLN A 19 -1.130 1.967 -6.611 1.00 0.00 H new ATOM 0 HA GLN A 19 1.491 1.480 -5.748 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.412 3.789 -5.824 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.980 3.948 -4.771 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.165 3.005 -7.061 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.831 3.924 -7.730 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.504 4.148 -5.343 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.828 5.865 -5.605 1.00 0.00 H new ATOM 280 N TYR A 20 -0.697 1.959 -3.312 1.00 0.00 N ATOM 281 CA TYR A 20 -0.921 1.759 -1.886 1.00 0.00 C ATOM 282 C TYR A 20 -0.767 0.285 -1.518 1.00 0.00 C ATOM 283 O TYR A 20 0.091 -0.078 -0.715 1.00 0.00 O ATOM 284 CB TYR A 20 -2.314 2.270 -1.499 1.00 0.00 C ATOM 285 CG TYR A 20 -2.870 1.664 -0.228 1.00 0.00 C ATOM 286 CD1 TYR A 20 -2.401 2.057 1.018 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.869 0.702 -0.280 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.912 1.505 2.178 1.00 0.00 C ATOM 289 CE2 TYR A 20 -4.385 0.148 0.874 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.904 0.552 2.100 1.00 0.00 C ATOM 291 OH TYR A 20 -4.417 0.001 3.252 1.00 0.00 O ATOM 0 H TYR A 20 -1.502 2.327 -3.818 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.173 2.325 -1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.271 3.353 -1.383 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.004 2.064 -2.318 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.625 2.805 1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.249 0.382 -1.239 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.536 1.819 3.140 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -5.163 -0.599 0.816 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.109 -0.654 3.022 1.00 0.00 H new ATOM 301 N ALA A 21 -1.603 -0.561 -2.114 1.00 0.00 N ATOM 302 CA ALA A 21 -1.556 -1.995 -1.850 1.00 0.00 C ATOM 303 C ALA A 21 -0.155 -2.547 -2.089 1.00 0.00 C ATOM 304 O ALA A 21 0.275 -3.490 -1.424 1.00 0.00 O ATOM 305 CB ALA A 21 -2.570 -2.725 -2.717 1.00 0.00 C ATOM 0 H ALA A 21 -2.320 -0.278 -2.782 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.810 -2.158 -0.802 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.524 -3.794 -2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.571 -2.355 -2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.343 -2.550 -3.769 1.00 0.00 H new ATOM 311 N HIS A 22 0.556 -1.945 -3.038 1.00 0.00 N ATOM 312 CA HIS A 22 1.911 -2.368 -3.360 1.00 0.00 C ATOM 313 C HIS A 22 2.832 -2.146 -2.164 1.00 0.00 C ATOM 314 O HIS A 22 3.558 -3.050 -1.751 1.00 0.00 O ATOM 315 CB HIS A 22 2.426 -1.601 -4.584 1.00 0.00 C ATOM 316 CG HIS A 22 3.901 -1.733 -4.808 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.446 -2.439 -5.860 1.00 0.00 N ATOM 318 CD2 HIS A 22 4.947 -1.243 -4.104 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.764 -2.377 -5.793 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.093 -1.657 -4.736 1.00 0.00 N ATOM 0 H HIS A 22 0.214 -1.163 -3.596 1.00 0.00 H new ATOM 0 HA HIS A 22 1.901 -3.432 -3.595 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.901 -1.957 -5.470 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.179 -0.546 -4.469 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.891 -0.638 -3.211 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.454 -2.837 -6.485 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.045 -1.443 -4.438 1.00 0.00 H new ATOM 329 N GLN A 23 2.791 -0.940 -1.608 1.00 0.00 N ATOM 330 CA GLN A 23 3.615 -0.604 -0.454 1.00 0.00 C ATOM 331 C GLN A 23 3.217 -1.451 0.749 1.00 0.00 C ATOM 332 O GLN A 23 4.056 -1.809 1.576 1.00 0.00 O ATOM 333 CB GLN A 23 3.482 0.883 -0.117 1.00 0.00 C ATOM 334 CG GLN A 23 4.584 1.743 -0.715 1.00 0.00 C ATOM 335 CD GLN A 23 4.512 3.185 -0.254 1.00 0.00 C ATOM 336 OE1 GLN A 23 4.635 3.476 0.935 1.00 0.00 O ATOM 337 NE2 GLN A 23 4.309 4.098 -1.197 1.00 0.00 N ATOM 0 H GLN A 23 2.196 -0.180 -1.938 1.00 0.00 H new ATOM 0 HA GLN A 23 4.655 -0.815 -0.702 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.517 1.243 -0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.486 1.003 0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.554 1.326 -0.442 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.517 1.709 -1.802 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.213 3.812 -2.171 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.250 5.085 -0.947 1.00 0.00 H new ATOM 346 N LEU A 24 1.930 -1.774 0.835 1.00 0.00 N ATOM 347 CA LEU A 24 1.416 -2.586 1.930 1.00 0.00 C ATOM 348 C LEU A 24 2.107 -3.945 1.956 1.00 0.00 C ATOM 349 O LEU A 24 2.725 -4.324 2.952 1.00 0.00 O ATOM 350 CB LEU A 24 -0.096 -2.771 1.787 1.00 0.00 C ATOM 351 CG LEU A 24 -0.880 -2.736 3.099 1.00 0.00 C ATOM 352 CD1 LEU A 24 -2.336 -2.379 2.842 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.776 -4.073 3.818 1.00 0.00 C ATOM 0 H LEU A 24 1.224 -1.485 0.158 1.00 0.00 H new ATOM 0 HA LEU A 24 1.623 -2.071 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.481 -1.991 1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.285 -3.725 1.294 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.446 -1.967 3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.878 -2.359 3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.392 -1.398 2.371 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.783 -3.124 2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.340 -4.030 4.750 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.183 -4.860 3.183 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.270 -4.288 4.037 1.00 0.00 H new ATOM 365 N ARG A 25 2.002 -4.670 0.847 1.00 0.00 N ATOM 366 CA ARG A 25 2.620 -5.985 0.732 1.00 0.00 C ATOM 367 C ARG A 25 4.139 -5.867 0.783 1.00 0.00 C ATOM 368 O ARG A 25 4.822 -6.727 1.340 1.00 0.00 O ATOM 369 CB ARG A 25 2.190 -6.663 -0.570 1.00 0.00 C ATOM 370 CG ARG A 25 0.964 -7.549 -0.419 1.00 0.00 C ATOM 371 CD ARG A 25 -0.316 -6.785 -0.716 1.00 0.00 C ATOM 372 NE ARG A 25 -1.272 -7.591 -1.472 1.00 0.00 N ATOM 373 CZ ARG A 25 -1.190 -7.801 -2.784 1.00 0.00 C ATOM 374 NH1 ARG A 25 -0.199 -7.268 -3.489 1.00 0.00 N ATOM 375 NH2 ARG A 25 -2.101 -8.548 -3.394 1.00 0.00 N ATOM 0 H ARG A 25 1.494 -4.368 0.015 1.00 0.00 H new ATOM 0 HA ARG A 25 2.289 -6.595 1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.985 -5.897 -1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.018 -7.263 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.045 -8.402 -1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.924 -7.947 0.595 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.773 -6.465 0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.077 -5.883 -1.279 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.047 -8.018 -0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.505 -6.694 -3.026 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.142 -7.433 -4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.864 -8.961 -2.858 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.038 -8.709 -4.399 1.00 0.00 H new ATOM 389 N ARG A 26 4.661 -4.791 0.203 1.00 0.00 N ATOM 390 CA ARG A 26 6.098 -4.556 0.187 1.00 0.00 C ATOM 391 C ARG A 26 6.637 -4.426 1.607 1.00 0.00 C ATOM 392 O ARG A 26 7.643 -5.042 1.958 1.00 0.00 O ATOM 393 CB ARG A 26 6.424 -3.294 -0.614 1.00 0.00 C ATOM 394 CG ARG A 26 7.861 -3.242 -1.109 1.00 0.00 C ATOM 395 CD ARG A 26 8.541 -1.938 -0.722 1.00 0.00 C ATOM 396 NE ARG A 26 9.931 -2.144 -0.320 1.00 0.00 N ATOM 397 CZ ARG A 26 10.842 -1.174 -0.277 1.00 0.00 C ATOM 398 NH1 ARG A 26 10.514 0.068 -0.610 1.00 0.00 N ATOM 399 NH2 ARG A 26 12.083 -1.448 0.100 1.00 0.00 N ATOM 0 H ARG A 26 4.110 -4.069 -0.261 1.00 0.00 H new ATOM 0 HA ARG A 26 6.577 -5.410 -0.291 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.751 -3.233 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.230 -2.419 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.420 -4.081 -0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.877 -3.353 -2.193 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.506 -1.247 -1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.992 -1.472 0.096 1.00 0.00 H new ATOM 0 HE ARG A 26 10.220 -3.086 -0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.560 0.283 -0.901 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.216 0.808 -0.575 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.339 -2.401 0.357 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.782 -0.706 0.133 1.00 0.00 H new ATOM 413 N TYR A 27 5.956 -3.625 2.422 1.00 0.00 N ATOM 414 CA TYR A 27 6.365 -3.420 3.806 1.00 0.00 C ATOM 415 C TYR A 27 6.278 -4.723 4.593 1.00 0.00 C ATOM 416 O TYR A 27 7.282 -5.225 5.100 1.00 0.00 O ATOM 417 CB TYR A 27 5.492 -2.352 4.474 1.00 0.00 C ATOM 418 CG TYR A 27 5.619 -2.333 5.982 1.00 0.00 C ATOM 419 CD1 TYR A 27 6.846 -2.090 6.586 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.520 -2.573 6.796 1.00 0.00 C ATOM 421 CE1 TYR A 27 6.977 -2.089 7.961 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.639 -2.571 8.172 1.00 0.00 C ATOM 423 CZ TYR A 27 5.871 -2.331 8.752 1.00 0.00 C ATOM 424 OH TYR A 27 5.995 -2.330 10.122 1.00 0.00 O ATOM 0 H TYR A 27 5.120 -3.109 2.148 1.00 0.00 H new ATOM 0 HA TYR A 27 7.400 -3.079 3.803 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.764 -1.372 4.081 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.450 -2.525 4.206 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.712 -1.899 5.970 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.557 -2.764 6.346 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.939 -1.900 8.415 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.774 -2.756 8.792 1.00 0.00 H new ATOM 0 HH TYR A 27 5.123 -2.516 10.529 1.00 0.00 H new ATOM 434 N ILE A 28 5.067 -5.265 4.695 1.00 0.00 N ATOM 435 CA ILE A 28 4.843 -6.508 5.423 1.00 0.00 C ATOM 436 C ILE A 28 5.904 -7.546 5.066 1.00 0.00 C ATOM 437 O ILE A 28 6.375 -8.295 5.922 1.00 0.00 O ATOM 438 CB ILE A 28 3.432 -7.071 5.137 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.839 -7.687 6.406 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.458 -8.087 4.003 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.760 -6.837 7.042 1.00 0.00 C ATOM 0 H ILE A 28 4.226 -4.862 4.282 1.00 0.00 H new ATOM 0 HA ILE A 28 4.917 -6.286 6.488 1.00 0.00 H new ATOM 0 HB ILE A 28 2.796 -6.244 4.821 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.425 -8.666 6.166 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.638 -7.848 7.130 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.450 -8.463 3.828 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.830 -7.611 3.096 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.113 -8.916 4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.385 -7.335 7.936 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.174 -5.866 7.314 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.943 -6.697 6.335 1.00 0.00 H new ATOM 453 N ASN A 29 6.276 -7.569 3.792 1.00 0.00 N ATOM 454 CA ASN A 29 7.288 -8.499 3.307 1.00 0.00 C ATOM 455 C ASN A 29 8.689 -8.005 3.659 1.00 0.00 C ATOM 456 O ASN A 29 9.604 -8.802 3.867 1.00 0.00 O ATOM 457 CB ASN A 29 7.162 -8.678 1.793 1.00 0.00 C ATOM 458 CG ASN A 29 7.611 -10.051 1.334 1.00 0.00 C ATOM 459 OD1 ASN A 29 8.391 -10.721 2.011 1.00 0.00 O ATOM 460 ND2 ASN A 29 7.119 -10.478 0.177 1.00 0.00 N ATOM 0 H ASN A 29 5.891 -6.953 3.075 1.00 0.00 H new ATOM 0 HA ASN A 29 7.127 -9.461 3.793 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.125 -8.520 1.496 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.757 -7.917 1.289 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.385 -11.394 -0.183 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.475 -9.890 -0.352 1.00 0.00 H new ATOM 467 N MET A 30 8.850 -6.685 3.727 1.00 0.00 N ATOM 468 CA MET A 30 10.141 -6.090 4.056 1.00 0.00 C ATOM 469 C MET A 30 10.580 -6.499 5.460 1.00 0.00 C ATOM 470 O MET A 30 11.771 -6.664 5.725 1.00 0.00 O ATOM 471 CB MET A 30 10.077 -4.557 3.928 1.00 0.00 C ATOM 472 CG MET A 30 9.685 -3.823 5.207 1.00 0.00 C ATOM 473 SD MET A 30 11.109 -3.155 6.087 1.00 0.00 S ATOM 474 CE MET A 30 10.924 -1.405 5.752 1.00 0.00 C ATOM 0 H MET A 30 8.104 -6.010 3.559 1.00 0.00 H new ATOM 0 HA MET A 30 10.882 -6.461 3.348 1.00 0.00 H new ATOM 0 HB2 MET A 30 11.051 -4.193 3.601 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.362 -4.301 3.146 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.001 -3.011 4.960 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.145 -4.506 5.863 1.00 0.00 H new ATOM 0 HE1 MET A 30 11.658 -0.844 6.331 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.082 -1.219 4.690 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.920 -1.085 6.031 1.00 0.00 H new ATOM 484 N LEU A 31 9.609 -6.663 6.352 1.00 0.00 N ATOM 485 CA LEU A 31 9.896 -7.055 7.728 1.00 0.00 C ATOM 486 C LEU A 31 9.727 -8.559 7.912 1.00 0.00 C ATOM 487 O LEU A 31 10.754 -9.257 8.047 1.00 0.00 O ATOM 488 CB LEU A 31 8.982 -6.306 8.695 1.00 0.00 C ATOM 489 CG LEU A 31 7.492 -6.457 8.401 1.00 0.00 C ATOM 490 CD1 LEU A 31 6.802 -7.237 9.510 1.00 0.00 C ATOM 491 CD2 LEU A 31 6.840 -5.095 8.218 1.00 0.00 C ATOM 492 OXT LEU A 31 8.569 -9.027 7.921 1.00 0.00 O ATOM 0 H LEU A 31 8.618 -6.531 6.148 1.00 0.00 H new ATOM 0 HA LEU A 31 10.932 -6.795 7.944 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.178 -6.659 9.708 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.239 -5.247 8.672 1.00 0.00 H new ATOM 0 HG LEU A 31 7.383 -7.016 7.471 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.741 -7.333 9.281 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.248 -8.229 9.589 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.923 -6.709 10.456 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.778 -5.225 8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.962 -4.508 9.128 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.312 -4.574 7.385 1.00 0.00 H new TER 504 LEU A 31