USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 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 Set 1.1: A 7 TYR OH : rot -22:sc= -0.162 USER MOD Set 1.2: A 11 ASN : amide:sc= -0.235 K(o=-0.4,f=1.3) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00892 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 153:sc= -0.334 (180deg=-1.56!) USER MOD Single : A 18 HIS : no HD1:sc= -0.0434 X(o=-0.043,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= -0.0724 USER MOD Single : A 22 HIS : no HD1:sc= -0.302 X(o=-0.3,f=-0.19) USER MOD Single : A 23 GLN : amide:sc= -0.0873 K(o=-0.087,f=-2.5!) USER MOD Single : A 27 TYR OH : rot 30:sc= -1.06 USER MOD Single : A 29 ASN : amide:sc= -1.1 K(o=-1.1,f=-2.6) USER MOD Single : A 30 MET CE :methyl 158:sc= -0.0828 (180deg=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.663 1.705 13.135 1.00 0.00 N ATOM 2 CA ALA A 1 5.219 2.070 11.765 1.00 0.00 C ATOM 3 C ALA A 1 6.380 2.622 10.941 1.00 0.00 C ATOM 4 O ALA A 1 6.608 3.831 10.906 1.00 0.00 O ATOM 5 CB ALA A 1 4.090 3.088 11.831 1.00 0.00 C ATOM 0 H1 ALA A 1 4.855 1.333 13.674 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.405 0.979 13.077 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.040 2.548 13.614 1.00 0.00 H new ATOM 0 HA ALA A 1 4.854 1.167 11.275 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.774 3.347 10.820 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.248 2.662 12.377 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.438 3.985 12.343 1.00 0.00 H new ATOM 13 N PRO A 2 7.132 1.737 10.263 1.00 0.00 N ATOM 14 CA PRO A 2 8.273 2.142 9.435 1.00 0.00 C ATOM 15 C PRO A 2 7.843 2.908 8.189 1.00 0.00 C ATOM 16 O PRO A 2 8.601 3.715 7.652 1.00 0.00 O ATOM 17 CB PRO A 2 8.923 0.812 9.047 1.00 0.00 C ATOM 18 CG PRO A 2 7.823 -0.188 9.133 1.00 0.00 C ATOM 19 CD PRO A 2 6.928 0.277 10.248 1.00 0.00 C ATOM 0 HA PRO A 2 8.941 2.818 9.968 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.341 0.855 8.041 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.741 0.560 9.722 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.276 -0.248 8.192 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.216 -1.184 9.337 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.886 0.019 10.061 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.203 -0.177 11.200 1.00 0.00 H new ATOM 27 N LEU A 3 6.621 2.650 7.733 1.00 0.00 N ATOM 28 CA LEU A 3 6.090 3.316 6.549 1.00 0.00 C ATOM 29 C LEU A 3 4.575 3.462 6.639 1.00 0.00 C ATOM 30 O LEU A 3 4.061 4.536 6.952 1.00 0.00 O ATOM 31 CB LEU A 3 6.469 2.537 5.287 1.00 0.00 C ATOM 32 CG LEU A 3 7.812 2.924 4.666 1.00 0.00 C ATOM 33 CD1 LEU A 3 8.239 1.893 3.633 1.00 0.00 C ATOM 34 CD2 LEU A 3 7.730 4.308 4.040 1.00 0.00 C ATOM 0 H LEU A 3 5.980 1.985 8.166 1.00 0.00 H new ATOM 0 HA LEU A 3 6.528 4.313 6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.490 1.474 5.527 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.687 2.680 4.542 1.00 0.00 H new ATOM 0 HG LEU A 3 8.563 2.948 5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.197 2.185 3.202 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.338 0.918 4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.489 1.835 2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.694 4.567 3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.966 4.311 3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.470 5.039 4.806 1.00 0.00 H new ATOM 46 N GLU A 4 3.866 2.375 6.361 1.00 0.00 N ATOM 47 CA GLU A 4 2.408 2.377 6.409 1.00 0.00 C ATOM 48 C GLU A 4 1.832 3.400 5.430 1.00 0.00 C ATOM 49 O GLU A 4 1.590 4.550 5.793 1.00 0.00 O ATOM 50 CB GLU A 4 1.925 2.679 7.830 1.00 0.00 C ATOM 51 CG GLU A 4 1.038 1.593 8.415 1.00 0.00 C ATOM 52 CD GLU A 4 0.248 2.070 9.617 1.00 0.00 C ATOM 53 OE1 GLU A 4 -0.610 2.961 9.448 1.00 0.00 O ATOM 54 OE2 GLU A 4 0.487 1.552 10.728 1.00 0.00 O ATOM 0 H GLU A 4 4.277 1.479 6.099 1.00 0.00 H new ATOM 0 HA GLU A 4 2.057 1.387 6.117 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.791 2.817 8.477 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.377 3.621 7.826 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.348 1.240 7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.655 0.742 8.705 1.00 0.00 H new ATOM 61 N PRO A 5 1.607 2.990 4.169 1.00 0.00 N ATOM 62 CA PRO A 5 1.060 3.875 3.137 1.00 0.00 C ATOM 63 C PRO A 5 -0.432 4.140 3.325 1.00 0.00 C ATOM 64 O PRO A 5 -0.952 5.159 2.872 1.00 0.00 O ATOM 65 CB PRO A 5 1.308 3.098 1.845 1.00 0.00 C ATOM 66 CG PRO A 5 1.296 1.668 2.260 1.00 0.00 C ATOM 67 CD PRO A 5 1.870 1.633 3.651 1.00 0.00 C ATOM 0 HA PRO A 5 1.524 4.861 3.156 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.535 3.303 1.104 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.262 3.372 1.394 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.283 1.267 2.246 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.889 1.059 1.578 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.390 0.870 4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.936 1.408 3.639 1.00 0.00 H new ATOM 75 N GLU A 6 -1.115 3.215 3.994 1.00 0.00 N ATOM 76 CA GLU A 6 -2.548 3.351 4.240 1.00 0.00 C ATOM 77 C GLU A 6 -3.329 3.346 2.930 1.00 0.00 C ATOM 78 O GLU A 6 -2.848 3.835 1.907 1.00 0.00 O ATOM 79 CB GLU A 6 -2.836 4.638 5.015 1.00 0.00 C ATOM 80 CG GLU A 6 -3.951 4.496 6.038 1.00 0.00 C ATOM 81 CD GLU A 6 -4.360 5.824 6.643 1.00 0.00 C ATOM 82 OE1 GLU A 6 -3.505 6.733 6.713 1.00 0.00 O ATOM 83 OE2 GLU A 6 -5.534 5.956 7.048 1.00 0.00 O ATOM 0 H GLU A 6 -0.700 2.365 4.375 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.870 2.497 4.837 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.926 4.957 5.524 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.100 5.426 4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.817 4.035 5.564 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.627 3.824 6.832 1.00 0.00 H new ATOM 90 N TYR A 7 -4.536 2.789 2.967 1.00 0.00 N ATOM 91 CA TYR A 7 -5.386 2.717 1.782 1.00 0.00 C ATOM 92 C TYR A 7 -5.603 4.105 1.180 1.00 0.00 C ATOM 93 O TYR A 7 -5.720 5.093 1.905 1.00 0.00 O ATOM 94 CB TYR A 7 -6.733 2.083 2.135 1.00 0.00 C ATOM 95 CG TYR A 7 -7.569 1.723 0.927 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.258 0.616 0.149 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.667 2.493 0.565 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.016 0.285 -0.958 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.432 2.169 -0.540 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.102 1.065 -1.298 1.00 0.00 C ATOM 101 OH TYR A 7 -9.860 0.739 -2.399 1.00 0.00 O ATOM 0 H TYR A 7 -4.948 2.380 3.806 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.883 2.096 1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.558 1.184 2.726 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.296 2.773 2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.409 0.003 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.927 3.359 1.156 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.760 -0.579 -1.553 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.283 2.777 -0.808 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.327 0.191 -3.012 1.00 0.00 H new ATOM 111 N PRO A 8 -5.655 4.200 -0.162 1.00 0.00 N ATOM 112 CA PRO A 8 -5.852 5.462 -0.859 1.00 0.00 C ATOM 113 C PRO A 8 -7.325 5.754 -1.129 1.00 0.00 C ATOM 114 O PRO A 8 -7.970 5.061 -1.915 1.00 0.00 O ATOM 115 CB PRO A 8 -5.102 5.227 -2.166 1.00 0.00 C ATOM 116 CG PRO A 8 -5.250 3.762 -2.438 1.00 0.00 C ATOM 117 CD PRO A 8 -5.522 3.083 -1.113 1.00 0.00 C ATOM 0 HA PRO A 8 -5.502 6.320 -0.285 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.523 5.823 -2.976 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.053 5.508 -2.075 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.067 3.582 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.345 3.363 -2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.430 2.481 -1.152 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.708 2.414 -0.832 1.00 0.00 H new ATOM 125 N GLY A 9 -7.851 6.785 -0.474 1.00 0.00 N ATOM 126 CA GLY A 9 -9.243 7.147 -0.663 1.00 0.00 C ATOM 127 C GLY A 9 -10.189 6.026 -0.296 1.00 0.00 C ATOM 128 O GLY A 9 -9.785 4.867 -0.218 1.00 0.00 O ATOM 0 H GLY A 9 -7.339 7.374 0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.472 8.024 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.404 7.427 -1.704 1.00 0.00 H new ATOM 132 N ASP A 10 -11.458 6.365 -0.086 1.00 0.00 N ATOM 133 CA ASP A 10 -12.464 5.367 0.255 1.00 0.00 C ATOM 134 C ASP A 10 -12.432 4.228 -0.758 1.00 0.00 C ATOM 135 O ASP A 10 -12.781 3.090 -0.445 1.00 0.00 O ATOM 136 CB ASP A 10 -13.857 6.000 0.291 1.00 0.00 C ATOM 137 CG ASP A 10 -14.137 6.854 -0.929 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.275 6.286 -2.033 1.00 0.00 O ATOM 139 OD2 ASP A 10 -14.219 8.092 -0.781 1.00 0.00 O ATOM 0 H ASP A 10 -11.812 7.320 -0.146 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.239 4.970 1.245 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.608 5.213 0.360 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.952 6.611 1.188 1.00 0.00 H new ATOM 144 N ASN A 11 -11.995 4.549 -1.974 1.00 0.00 N ATOM 145 CA ASN A 11 -11.896 3.563 -3.038 1.00 0.00 C ATOM 146 C ASN A 11 -11.324 4.188 -4.306 1.00 0.00 C ATOM 147 O ASN A 11 -12.065 4.590 -5.203 1.00 0.00 O ATOM 148 CB ASN A 11 -13.266 2.944 -3.326 1.00 0.00 C ATOM 149 CG ASN A 11 -13.187 1.447 -3.551 1.00 0.00 C ATOM 150 OD1 ASN A 11 -13.566 0.945 -4.610 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.693 0.724 -2.553 1.00 0.00 N ATOM 0 H ASN A 11 -11.704 5.489 -2.244 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.219 2.776 -2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.937 3.149 -2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.699 3.419 -4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.616 -0.289 -2.647 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.391 1.181 -1.693 1.00 0.00 H new ATOM 158 N ALA A 12 -9.998 4.268 -4.369 1.00 0.00 N ATOM 159 CA ALA A 12 -9.319 4.845 -5.523 1.00 0.00 C ATOM 160 C ALA A 12 -9.463 3.952 -6.751 1.00 0.00 C ATOM 161 O ALA A 12 -10.039 2.867 -6.678 1.00 0.00 O ATOM 162 CB ALA A 12 -7.849 5.076 -5.205 1.00 0.00 C ATOM 0 H ALA A 12 -9.372 3.940 -3.633 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.788 5.803 -5.749 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.352 5.507 -6.074 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.762 5.760 -4.361 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.378 4.126 -4.952 1.00 0.00 H new ATOM 168 N THR A 13 -8.933 4.418 -7.877 1.00 0.00 N ATOM 169 CA THR A 13 -8.998 3.664 -9.125 1.00 0.00 C ATOM 170 C THR A 13 -7.891 2.611 -9.174 1.00 0.00 C ATOM 171 O THR A 13 -7.018 2.581 -8.307 1.00 0.00 O ATOM 172 CB THR A 13 -8.880 4.611 -10.324 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.522 4.894 -10.610 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.589 5.933 -10.119 1.00 0.00 C ATOM 0 H THR A 13 -8.453 5.315 -7.952 1.00 0.00 H new ATOM 0 HA THR A 13 -9.961 3.156 -9.171 1.00 0.00 H new ATOM 0 HB THR A 13 -9.358 4.085 -11.151 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.469 5.499 -11.379 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.465 6.554 -11.006 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.650 5.754 -9.947 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.163 6.444 -9.256 1.00 0.00 H new ATOM 182 N PRO A 14 -7.908 1.730 -10.191 1.00 0.00 N ATOM 183 CA PRO A 14 -6.896 0.678 -10.337 1.00 0.00 C ATOM 184 C PRO A 14 -5.475 1.228 -10.259 1.00 0.00 C ATOM 185 O PRO A 14 -4.543 0.517 -9.884 1.00 0.00 O ATOM 186 CB PRO A 14 -7.178 0.107 -11.728 1.00 0.00 C ATOM 187 CG PRO A 14 -8.624 0.377 -11.956 1.00 0.00 C ATOM 188 CD PRO A 14 -8.909 1.686 -11.275 1.00 0.00 C ATOM 0 HA PRO A 14 -6.956 -0.063 -9.539 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.560 0.587 -12.487 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.962 -0.961 -11.770 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.848 0.434 -13.021 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.241 -0.421 -11.543 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.799 2.528 -11.959 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.926 1.723 -10.885 1.00 0.00 H new ATOM 196 N GLU A 15 -5.317 2.501 -10.611 1.00 0.00 N ATOM 197 CA GLU A 15 -4.010 3.147 -10.576 1.00 0.00 C ATOM 198 C GLU A 15 -3.532 3.317 -9.137 1.00 0.00 C ATOM 199 O GLU A 15 -2.553 2.699 -8.719 1.00 0.00 O ATOM 200 CB GLU A 15 -4.072 4.509 -11.269 1.00 0.00 C ATOM 201 CG GLU A 15 -3.934 4.430 -12.781 1.00 0.00 C ATOM 202 CD GLU A 15 -2.601 4.958 -13.274 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.630 4.173 -13.317 1.00 0.00 O ATOM 204 OE2 GLU A 15 -2.527 6.157 -13.617 1.00 0.00 O ATOM 0 H GLU A 15 -6.078 3.105 -10.923 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.301 2.511 -11.106 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.019 4.989 -11.024 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.280 5.145 -10.873 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.050 3.394 -13.099 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.740 4.998 -13.246 1.00 0.00 H new ATOM 211 N GLN A 16 -4.234 4.157 -8.383 1.00 0.00 N ATOM 212 CA GLN A 16 -3.886 4.407 -6.990 1.00 0.00 C ATOM 213 C GLN A 16 -3.942 3.116 -6.180 1.00 0.00 C ATOM 214 O GLN A 16 -3.157 2.919 -5.252 1.00 0.00 O ATOM 215 CB GLN A 16 -4.830 5.446 -6.384 1.00 0.00 C ATOM 216 CG GLN A 16 -4.517 6.872 -6.806 1.00 0.00 C ATOM 217 CD GLN A 16 -5.634 7.840 -6.467 1.00 0.00 C ATOM 218 OE1 GLN A 16 -5.608 8.495 -5.425 1.00 0.00 O ATOM 219 NE2 GLN A 16 -6.624 7.934 -7.347 1.00 0.00 N ATOM 0 H GLN A 16 -5.047 4.676 -8.714 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.867 4.793 -6.958 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.853 5.207 -6.673 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.781 5.379 -5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.598 7.198 -6.318 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.333 6.897 -7.880 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.605 7.372 -8.198 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.403 8.568 -7.172 1.00 0.00 H new ATOM 228 N MET A 17 -4.874 2.240 -6.539 1.00 0.00 N ATOM 229 CA MET A 17 -5.031 0.966 -5.848 1.00 0.00 C ATOM 230 C MET A 17 -3.774 0.115 -5.993 1.00 0.00 C ATOM 231 O MET A 17 -3.273 -0.442 -5.016 1.00 0.00 O ATOM 232 CB MET A 17 -6.243 0.209 -6.397 1.00 0.00 C ATOM 233 CG MET A 17 -7.478 0.317 -5.516 1.00 0.00 C ATOM 234 SD MET A 17 -7.927 -1.251 -4.746 1.00 0.00 S ATOM 235 CE MET A 17 -6.329 -1.811 -4.162 1.00 0.00 C ATOM 0 H MET A 17 -5.532 2.389 -7.304 1.00 0.00 H new ATOM 0 HA MET A 17 -5.191 1.170 -4.789 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.481 0.591 -7.390 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.981 -0.843 -6.514 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.300 1.060 -4.739 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.315 0.675 -6.115 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.465 -2.461 -3.297 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.825 -2.363 -4.955 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.724 -0.950 -3.878 1.00 0.00 H new ATOM 245 N HIS A 18 -3.267 0.023 -7.218 1.00 0.00 N ATOM 246 CA HIS A 18 -2.066 -0.757 -7.491 1.00 0.00 C ATOM 247 C HIS A 18 -0.860 -0.157 -6.776 1.00 0.00 C ATOM 248 O HIS A 18 -0.014 -0.880 -6.252 1.00 0.00 O ATOM 249 CB HIS A 18 -1.804 -0.821 -8.997 1.00 0.00 C ATOM 250 CG HIS A 18 -2.393 -2.031 -9.654 1.00 0.00 C ATOM 251 ND1 HIS A 18 -1.853 -2.614 -10.782 1.00 0.00 N ATOM 252 CD2 HIS A 18 -3.483 -2.769 -9.337 1.00 0.00 C ATOM 253 CE1 HIS A 18 -2.586 -3.657 -11.130 1.00 0.00 C ATOM 254 NE2 HIS A 18 -3.580 -3.773 -10.269 1.00 0.00 N ATOM 0 H HIS A 18 -3.669 0.479 -8.037 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.224 -1.768 -7.117 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.213 0.073 -9.467 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.728 -0.810 -9.172 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.152 -2.600 -8.506 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.403 -4.304 -11.975 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.303 -4.492 -10.292 1.00 0.00 H new ATOM 263 N GLN A 19 -0.790 1.171 -6.758 1.00 0.00 N ATOM 264 CA GLN A 19 0.312 1.868 -6.104 1.00 0.00 C ATOM 265 C GLN A 19 0.375 1.512 -4.622 1.00 0.00 C ATOM 266 O GLN A 19 1.375 0.974 -4.145 1.00 0.00 O ATOM 267 CB GLN A 19 0.159 3.380 -6.273 1.00 0.00 C ATOM 268 CG GLN A 19 0.777 3.914 -7.555 1.00 0.00 C ATOM 269 CD GLN A 19 1.829 4.976 -7.299 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.507 6.126 -7.002 1.00 0.00 O ATOM 271 NE2 GLN A 19 3.096 4.594 -7.415 1.00 0.00 N ATOM 0 H GLN A 19 -1.482 1.785 -7.188 1.00 0.00 H new ATOM 0 HA GLN A 19 1.242 1.551 -6.575 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.901 3.634 -6.257 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.619 3.881 -5.421 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.226 3.089 -8.108 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.008 4.331 -8.186 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.317 3.630 -7.663 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.848 5.265 -7.256 1.00 0.00 H new ATOM 280 N TYR A 20 -0.699 1.813 -3.899 1.00 0.00 N ATOM 281 CA TYR A 20 -0.763 1.521 -2.473 1.00 0.00 C ATOM 282 C TYR A 20 -0.579 0.027 -2.217 1.00 0.00 C ATOM 283 O TYR A 20 0.364 -0.383 -1.545 1.00 0.00 O ATOM 284 CB TYR A 20 -2.098 1.999 -1.893 1.00 0.00 C ATOM 285 CG TYR A 20 -2.504 1.291 -0.618 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.830 1.523 0.574 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.558 0.389 -0.610 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.197 0.875 1.738 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.932 -0.260 0.548 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.249 -0.015 1.720 1.00 0.00 C ATOM 291 OH TYR A 20 -3.619 -0.662 2.876 1.00 0.00 O ATOM 0 H TYR A 20 -1.535 2.258 -4.277 1.00 0.00 H new ATOM 0 HA TYR A 20 0.047 2.055 -1.977 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.035 3.070 -1.698 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.879 1.857 -2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.006 2.221 0.591 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.095 0.192 -1.526 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.662 1.065 2.657 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.757 -0.957 0.537 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.378 -1.254 2.691 1.00 0.00 H new ATOM 301 N ALA A 21 -1.491 -0.780 -2.756 1.00 0.00 N ATOM 302 CA ALA A 21 -1.435 -2.230 -2.585 1.00 0.00 C ATOM 303 C ALA A 21 -0.022 -2.761 -2.812 1.00 0.00 C ATOM 304 O ALA A 21 0.416 -3.696 -2.141 1.00 0.00 O ATOM 305 CB ALA A 21 -2.419 -2.908 -3.526 1.00 0.00 C ATOM 0 H ALA A 21 -2.279 -0.453 -3.316 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.714 -2.461 -1.557 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.368 -3.988 -3.389 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.429 -2.562 -3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.166 -2.661 -4.557 1.00 0.00 H new ATOM 311 N HIS A 22 0.692 -2.149 -3.752 1.00 0.00 N ATOM 312 CA HIS A 22 2.058 -2.552 -4.052 1.00 0.00 C ATOM 313 C HIS A 22 2.958 -2.272 -2.852 1.00 0.00 C ATOM 314 O HIS A 22 3.613 -3.174 -2.326 1.00 0.00 O ATOM 315 CB HIS A 22 2.567 -1.812 -5.294 1.00 0.00 C ATOM 316 CG HIS A 22 4.050 -1.893 -5.486 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.657 -2.823 -6.304 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.050 -1.149 -4.958 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.966 -2.648 -6.269 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.230 -1.639 -5.461 1.00 0.00 N ATOM 0 H HIS A 22 0.346 -1.374 -4.317 1.00 0.00 H new ATOM 0 HA HIS A 22 2.077 -3.622 -4.259 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.074 -2.221 -6.176 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.277 -0.764 -5.224 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.940 -0.324 -4.270 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.696 -3.232 -6.810 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.160 -1.281 -5.245 1.00 0.00 H new ATOM 329 N GLN A 23 2.970 -1.017 -2.412 1.00 0.00 N ATOM 330 CA GLN A 23 3.773 -0.621 -1.262 1.00 0.00 C ATOM 331 C GLN A 23 3.342 -1.404 -0.026 1.00 0.00 C ATOM 332 O GLN A 23 4.148 -1.681 0.862 1.00 0.00 O ATOM 333 CB GLN A 23 3.636 0.881 -1.006 1.00 0.00 C ATOM 334 CG GLN A 23 3.970 1.737 -2.216 1.00 0.00 C ATOM 335 CD GLN A 23 5.463 1.866 -2.445 1.00 0.00 C ATOM 336 OE1 GLN A 23 6.258 1.131 -1.859 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.852 2.803 -3.302 1.00 0.00 N ATOM 0 H GLN A 23 2.434 -0.259 -2.834 1.00 0.00 H new ATOM 0 HA GLN A 23 4.818 -0.844 -1.476 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.615 1.096 -0.690 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.291 1.162 -0.181 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.506 1.303 -3.102 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.539 2.730 -2.084 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.158 3.390 -3.765 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.844 2.936 -3.497 1.00 0.00 H new ATOM 346 N LEU A 24 2.062 -1.766 0.014 1.00 0.00 N ATOM 347 CA LEU A 24 1.514 -2.527 1.128 1.00 0.00 C ATOM 348 C LEU A 24 2.203 -3.882 1.231 1.00 0.00 C ATOM 349 O LEU A 24 2.676 -4.270 2.298 1.00 0.00 O ATOM 350 CB LEU A 24 0.006 -2.715 0.948 1.00 0.00 C ATOM 351 CG LEU A 24 -0.770 -3.002 2.234 1.00 0.00 C ATOM 352 CD1 LEU A 24 -0.763 -1.785 3.146 1.00 0.00 C ATOM 353 CD2 LEU A 24 -2.196 -3.422 1.912 1.00 0.00 C ATOM 0 H LEU A 24 1.385 -1.543 -0.716 1.00 0.00 H new ATOM 0 HA LEU A 24 1.691 -1.973 2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.404 -1.816 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.161 -3.535 0.250 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.279 -3.823 2.757 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.320 -2.009 4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.265 -1.529 3.404 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.229 -0.943 2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.734 -3.622 2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.697 -2.622 1.367 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.180 -4.323 1.299 1.00 0.00 H new ATOM 365 N ARG A 25 2.266 -4.593 0.108 1.00 0.00 N ATOM 366 CA ARG A 25 2.911 -5.899 0.069 1.00 0.00 C ATOM 367 C ARG A 25 4.378 -5.775 0.464 1.00 0.00 C ATOM 368 O ARG A 25 4.885 -6.555 1.271 1.00 0.00 O ATOM 369 CB ARG A 25 2.792 -6.511 -1.328 1.00 0.00 C ATOM 370 CG ARG A 25 1.619 -7.466 -1.474 1.00 0.00 C ATOM 371 CD ARG A 25 0.364 -6.741 -1.932 1.00 0.00 C ATOM 372 NE ARG A 25 -0.618 -7.657 -2.507 1.00 0.00 N ATOM 373 CZ ARG A 25 -1.910 -7.369 -2.643 1.00 0.00 C ATOM 374 NH1 ARG A 25 -2.381 -6.192 -2.249 1.00 0.00 N ATOM 375 NH2 ARG A 25 -2.735 -8.260 -3.175 1.00 0.00 N ATOM 0 H ARG A 25 1.879 -4.286 -0.784 1.00 0.00 H new ATOM 0 HA ARG A 25 2.409 -6.555 0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.691 -5.709 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.714 -7.042 -1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.871 -8.247 -2.191 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.428 -7.958 -0.520 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.081 -6.217 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.631 -5.985 -2.671 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.294 -8.571 -2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.751 -5.502 -1.839 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.372 -5.978 -2.356 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.379 -9.166 -3.480 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.725 -8.039 -3.279 1.00 0.00 H new ATOM 389 N ARG A 26 5.053 -4.780 -0.103 1.00 0.00 N ATOM 390 CA ARG A 26 6.460 -4.545 0.198 1.00 0.00 C ATOM 391 C ARG A 26 6.648 -4.280 1.688 1.00 0.00 C ATOM 392 O ARG A 26 7.681 -4.620 2.266 1.00 0.00 O ATOM 393 CB ARG A 26 6.988 -3.361 -0.615 1.00 0.00 C ATOM 394 CG ARG A 26 6.898 -3.568 -2.119 1.00 0.00 C ATOM 395 CD ARG A 26 8.221 -3.266 -2.806 1.00 0.00 C ATOM 396 NE ARG A 26 9.062 -4.455 -2.918 1.00 0.00 N ATOM 397 CZ ARG A 26 10.185 -4.504 -3.631 1.00 0.00 C ATOM 398 NH1 ARG A 26 10.604 -3.434 -4.297 1.00 0.00 N ATOM 399 NH2 ARG A 26 10.891 -5.625 -3.680 1.00 0.00 N ATOM 0 H ARG A 26 4.649 -4.125 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 26 7.024 -5.437 -0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.427 -2.466 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.028 -3.179 -0.343 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.605 -4.597 -2.328 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.119 -2.925 -2.529 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.030 -2.862 -3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.753 -2.497 -2.246 1.00 0.00 H new ATOM 0 HE ARG A 26 8.772 -5.297 -2.421 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.065 -2.569 -4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.465 -3.477 -4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.574 -6.450 -3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.751 -5.662 -4.226 1.00 0.00 H new ATOM 413 N TYR A 27 5.638 -3.674 2.305 1.00 0.00 N ATOM 414 CA TYR A 27 5.683 -3.365 3.728 1.00 0.00 C ATOM 415 C TYR A 27 5.619 -4.642 4.560 1.00 0.00 C ATOM 416 O TYR A 27 6.511 -4.917 5.363 1.00 0.00 O ATOM 417 CB TYR A 27 4.527 -2.434 4.106 1.00 0.00 C ATOM 418 CG TYR A 27 4.435 -2.142 5.589 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.974 -3.106 6.477 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.810 -0.906 6.099 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.888 -2.846 7.831 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.727 -0.638 7.452 1.00 0.00 C ATOM 423 CZ TYR A 27 4.266 -1.611 8.314 1.00 0.00 C ATOM 424 OH TYR A 27 4.182 -1.349 9.662 1.00 0.00 O ATOM 0 H TYR A 27 4.777 -3.387 1.839 1.00 0.00 H new ATOM 0 HA TYR A 27 6.627 -2.862 3.938 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.639 -1.493 3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.590 -2.881 3.775 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.678 -4.075 6.102 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.172 -0.142 5.427 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.527 -3.606 8.508 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.022 0.329 7.833 1.00 0.00 H new ATOM 0 HH TYR A 27 4.312 -2.180 10.165 1.00 0.00 H new ATOM 434 N ILE A 28 4.558 -5.421 4.362 1.00 0.00 N ATOM 435 CA ILE A 28 4.377 -6.670 5.095 1.00 0.00 C ATOM 436 C ILE A 28 5.635 -7.532 5.020 1.00 0.00 C ATOM 437 O ILE A 28 6.056 -8.124 6.013 1.00 0.00 O ATOM 438 CB ILE A 28 3.155 -7.461 4.566 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.420 -8.136 5.725 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.564 -8.493 3.521 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.373 -7.255 6.371 1.00 0.00 C ATOM 0 H ILE A 28 3.811 -5.209 3.700 1.00 0.00 H new ATOM 0 HA ILE A 28 4.191 -6.414 6.138 1.00 0.00 H new ATOM 0 HB ILE A 28 2.482 -6.752 4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.943 -9.046 5.361 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.147 -8.436 6.480 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.681 -9.028 3.173 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.038 -7.990 2.679 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.266 -9.200 3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.892 -7.798 7.185 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.847 -6.356 6.765 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.625 -6.975 5.629 1.00 0.00 H new ATOM 453 N ASN A 29 6.231 -7.587 3.835 1.00 0.00 N ATOM 454 CA ASN A 29 7.445 -8.366 3.626 1.00 0.00 C ATOM 455 C ASN A 29 8.647 -7.668 4.255 1.00 0.00 C ATOM 456 O ASN A 29 9.601 -8.316 4.685 1.00 0.00 O ATOM 457 CB ASN A 29 7.689 -8.582 2.132 1.00 0.00 C ATOM 458 CG ASN A 29 6.448 -9.064 1.406 1.00 0.00 C ATOM 459 OD1 ASN A 29 5.626 -9.787 1.970 1.00 0.00 O ATOM 460 ND2 ASN A 29 6.306 -8.665 0.147 1.00 0.00 N ATOM 0 H ASN A 29 5.893 -7.101 3.004 1.00 0.00 H new ATOM 0 HA ASN A 29 7.314 -9.336 4.106 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.029 -7.648 1.684 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.490 -9.310 1.999 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.491 -8.958 -0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.012 -8.066 -0.281 1.00 0.00 H new ATOM 467 N MET A 30 8.591 -6.340 4.306 1.00 0.00 N ATOM 468 CA MET A 30 9.673 -5.549 4.883 1.00 0.00 C ATOM 469 C MET A 30 9.824 -5.835 6.374 1.00 0.00 C ATOM 470 O MET A 30 10.884 -6.266 6.829 1.00 0.00 O ATOM 471 CB MET A 30 9.413 -4.056 4.659 1.00 0.00 C ATOM 472 CG MET A 30 10.384 -3.409 3.684 1.00 0.00 C ATOM 473 SD MET A 30 10.322 -1.608 3.736 1.00 0.00 S ATOM 474 CE MET A 30 11.053 -1.290 5.340 1.00 0.00 C ATOM 0 H MET A 30 7.808 -5.789 3.955 1.00 0.00 H new ATOM 0 HA MET A 30 10.601 -5.829 4.385 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.397 -3.924 4.288 1.00 0.00 H new ATOM 0 HB3 MET A 30 9.473 -3.538 5.616 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.397 -3.741 3.912 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.158 -3.748 2.673 1.00 0.00 H new ATOM 0 HE1 MET A 30 11.442 -0.272 5.367 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.296 -1.410 6.115 1.00 0.00 H new ATOM 0 HE3 MET A 30 11.867 -1.994 5.515 1.00 0.00 H new ATOM 484 N LEU A 31 8.758 -5.591 7.132 1.00 0.00 N ATOM 485 CA LEU A 31 8.776 -5.821 8.572 1.00 0.00 C ATOM 486 C LEU A 31 9.113 -7.276 8.890 1.00 0.00 C ATOM 487 O LEU A 31 9.292 -8.063 7.937 1.00 0.00 O ATOM 488 CB LEU A 31 7.426 -5.444 9.189 1.00 0.00 C ATOM 489 CG LEU A 31 6.316 -6.471 8.974 1.00 0.00 C ATOM 490 CD1 LEU A 31 5.965 -7.165 10.282 1.00 0.00 C ATOM 491 CD2 LEU A 31 5.085 -5.815 8.368 1.00 0.00 C ATOM 492 OXT LEU A 31 9.195 -7.615 10.089 1.00 0.00 O ATOM 0 H LEU A 31 7.872 -5.235 6.773 1.00 0.00 H new ATOM 0 HA LEU A 31 9.551 -5.189 9.005 1.00 0.00 H new ATOM 0 HB2 LEU A 31 7.561 -5.294 10.260 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.105 -4.490 8.771 1.00 0.00 H new ATOM 0 HG LEU A 31 6.680 -7.224 8.275 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.172 -7.892 10.107 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.846 -7.675 10.671 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.625 -6.425 11.007 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.307 -6.565 8.223 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.720 -5.038 9.039 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.345 -5.372 7.407 1.00 0.00 H new TER 504 LEU A 31