USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 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 -55:sc= 0.533 USER MOD Set 1.2: A 17 MET CE :methyl 172:sc= -0.269 (180deg=-0.425) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.0024) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.0807 X(o=-0.081,f=-0.53) USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00445 USER MOD Single : A 22 HIS : no HD1:sc= -0.442 X(o=-0.44,f=-0.043) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 130:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.094) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.035 4.045 12.640 1.00 0.00 N ATOM 2 CA ALA A 1 4.869 3.706 11.203 1.00 0.00 C ATOM 3 C ALA A 1 5.923 4.406 10.349 1.00 0.00 C ATOM 4 O ALA A 1 5.698 5.510 9.852 1.00 0.00 O ATOM 5 CB ALA A 1 3.473 4.084 10.730 1.00 0.00 C ATOM 0 H1 ALA A 1 4.306 3.556 13.198 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.977 3.744 12.961 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.938 5.073 12.768 1.00 0.00 H new ATOM 0 HA ALA A 1 5.002 2.630 11.091 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.365 3.830 9.675 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.731 3.538 11.313 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.322 5.155 10.863 1.00 0.00 H new ATOM 13 N PRO A 2 7.094 3.771 10.167 1.00 0.00 N ATOM 14 CA PRO A 2 8.184 4.340 9.369 1.00 0.00 C ATOM 15 C PRO A 2 7.850 4.384 7.884 1.00 0.00 C ATOM 16 O PRO A 2 8.119 5.374 7.203 1.00 0.00 O ATOM 17 CB PRO A 2 9.352 3.386 9.627 1.00 0.00 C ATOM 18 CG PRO A 2 8.712 2.093 9.997 1.00 0.00 C ATOM 19 CD PRO A 2 7.446 2.452 10.725 1.00 0.00 C ATOM 0 HA PRO A 2 8.394 5.373 9.645 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.978 3.278 8.741 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.993 3.753 10.428 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.497 1.496 9.111 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.371 1.498 10.630 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.659 1.718 10.549 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.602 2.500 11.803 1.00 0.00 H new ATOM 27 N LEU A 3 7.263 3.303 7.389 1.00 0.00 N ATOM 28 CA LEU A 3 6.888 3.210 5.982 1.00 0.00 C ATOM 29 C LEU A 3 5.461 2.686 5.818 1.00 0.00 C ATOM 30 O LEU A 3 5.023 2.406 4.703 1.00 0.00 O ATOM 31 CB LEU A 3 7.865 2.299 5.237 1.00 0.00 C ATOM 32 CG LEU A 3 9.031 3.019 4.556 1.00 0.00 C ATOM 33 CD1 LEU A 3 10.169 2.050 4.280 1.00 0.00 C ATOM 34 CD2 LEU A 3 8.567 3.681 3.267 1.00 0.00 C ATOM 0 H LEU A 3 7.035 2.476 7.941 1.00 0.00 H new ATOM 0 HA LEU A 3 6.931 4.213 5.558 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.269 1.571 5.941 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.313 1.739 4.482 1.00 0.00 H new ATOM 0 HG LEU A 3 9.398 3.794 5.229 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.989 2.580 3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.518 1.622 5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.817 1.252 3.627 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.408 4.189 2.795 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.174 2.923 2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.785 4.407 3.492 1.00 0.00 H new ATOM 46 N GLU A 4 4.741 2.555 6.930 1.00 0.00 N ATOM 47 CA GLU A 4 3.367 2.064 6.897 1.00 0.00 C ATOM 48 C GLU A 4 2.443 3.072 6.213 1.00 0.00 C ATOM 49 O GLU A 4 2.200 4.157 6.742 1.00 0.00 O ATOM 50 CB GLU A 4 2.871 1.786 8.317 1.00 0.00 C ATOM 51 CG GLU A 4 1.748 0.764 8.379 1.00 0.00 C ATOM 52 CD GLU A 4 0.641 1.171 9.331 1.00 0.00 C ATOM 53 OE1 GLU A 4 0.294 2.370 9.360 1.00 0.00 O ATOM 54 OE2 GLU A 4 0.121 0.290 10.048 1.00 0.00 O ATOM 0 H GLU A 4 5.086 2.782 7.863 1.00 0.00 H new ATOM 0 HA GLU A 4 3.352 1.137 6.324 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.706 1.433 8.922 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.527 2.720 8.762 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.332 0.626 7.381 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.154 -0.198 8.690 1.00 0.00 H new ATOM 61 N PRO A 5 1.915 2.730 5.023 1.00 0.00 N ATOM 62 CA PRO A 5 1.023 3.611 4.275 1.00 0.00 C ATOM 63 C PRO A 5 -0.436 3.464 4.700 1.00 0.00 C ATOM 64 O PRO A 5 -0.738 2.822 5.706 1.00 0.00 O ATOM 65 CB PRO A 5 1.215 3.135 2.840 1.00 0.00 C ATOM 66 CG PRO A 5 1.502 1.674 2.958 1.00 0.00 C ATOM 67 CD PRO A 5 2.149 1.460 4.307 1.00 0.00 C ATOM 0 HA PRO A 5 1.251 4.665 4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.323 3.316 2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.037 3.662 2.355 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.584 1.092 2.874 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.163 1.345 2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.703 0.617 4.834 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.214 1.247 4.210 1.00 0.00 H new ATOM 75 N GLU A 6 -1.335 4.064 3.926 1.00 0.00 N ATOM 76 CA GLU A 6 -2.763 4.001 4.220 1.00 0.00 C ATOM 77 C GLU A 6 -3.572 3.782 2.944 1.00 0.00 C ATOM 78 O GLU A 6 -3.116 4.104 1.847 1.00 0.00 O ATOM 79 CB GLU A 6 -3.220 5.288 4.910 1.00 0.00 C ATOM 80 CG GLU A 6 -2.814 6.551 4.168 1.00 0.00 C ATOM 81 CD GLU A 6 -1.685 7.294 4.855 1.00 0.00 C ATOM 82 OE1 GLU A 6 -1.732 7.433 6.095 1.00 0.00 O ATOM 83 OE2 GLU A 6 -0.752 7.737 4.152 1.00 0.00 O ATOM 0 H GLU A 6 -1.100 4.600 3.090 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.934 3.157 4.888 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.305 5.270 5.013 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.804 5.318 5.917 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.509 6.290 3.155 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.678 7.210 4.081 1.00 0.00 H new ATOM 90 N TYR A 7 -4.773 3.232 3.095 1.00 0.00 N ATOM 91 CA TYR A 7 -5.642 2.971 1.952 1.00 0.00 C ATOM 92 C TYR A 7 -5.958 4.263 1.202 1.00 0.00 C ATOM 93 O TYR A 7 -6.167 5.310 1.815 1.00 0.00 O ATOM 94 CB TYR A 7 -6.939 2.302 2.410 1.00 0.00 C ATOM 95 CG TYR A 7 -7.737 1.694 1.279 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.328 0.514 0.671 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.899 2.301 0.818 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.053 -0.045 -0.364 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.630 1.748 -0.216 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.203 0.576 -0.804 1.00 0.00 C ATOM 101 OH TYR A 7 -9.929 0.023 -1.834 1.00 0.00 O ATOM 0 H TYR A 7 -5.166 2.959 3.996 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.116 2.298 1.275 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.701 1.524 3.135 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.556 3.039 2.924 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.428 0.025 1.013 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.236 3.220 1.275 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.721 -0.963 -0.826 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.532 2.231 -0.562 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.346 -0.112 -2.610 1.00 0.00 H new ATOM 111 N PRO A 8 -5.992 4.208 -0.142 1.00 0.00 N ATOM 112 CA PRO A 8 -6.275 5.372 -0.973 1.00 0.00 C ATOM 113 C PRO A 8 -7.766 5.553 -1.239 1.00 0.00 C ATOM 114 O PRO A 8 -8.352 4.840 -2.053 1.00 0.00 O ATOM 115 CB PRO A 8 -5.538 5.035 -2.264 1.00 0.00 C ATOM 116 CG PRO A 8 -5.617 3.546 -2.370 1.00 0.00 C ATOM 117 CD PRO A 8 -5.748 3.007 -0.962 1.00 0.00 C ATOM 0 HA PRO A 8 -5.964 6.306 -0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.003 5.518 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.503 5.375 -2.229 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.471 3.248 -2.978 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.726 3.146 -2.854 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.570 2.295 -0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.843 2.486 -0.648 1.00 0.00 H new ATOM 125 N GLY A 9 -8.375 6.514 -0.551 1.00 0.00 N ATOM 126 CA GLY A 9 -9.792 6.772 -0.734 1.00 0.00 C ATOM 127 C GLY A 9 -10.645 5.551 -0.470 1.00 0.00 C ATOM 128 O GLY A 9 -10.130 4.439 -0.368 1.00 0.00 O ATOM 0 H GLY A 9 -7.913 7.118 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.100 7.577 -0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.966 7.119 -1.753 1.00 0.00 H new ATOM 132 N ASP A 10 -11.957 5.753 -0.377 1.00 0.00 N ATOM 133 CA ASP A 10 -12.878 4.647 -0.145 1.00 0.00 C ATOM 134 C ASP A 10 -12.595 3.520 -1.131 1.00 0.00 C ATOM 135 O ASP A 10 -12.803 2.345 -0.830 1.00 0.00 O ATOM 136 CB ASP A 10 -14.327 5.117 -0.286 1.00 0.00 C ATOM 137 CG ASP A 10 -14.879 5.686 1.007 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.918 4.946 2.012 1.00 0.00 O ATOM 139 OD2 ASP A 10 -15.272 6.872 1.014 1.00 0.00 O ATOM 0 H ASP A 10 -12.403 6.667 -0.458 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.731 4.278 0.870 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.386 5.875 -1.067 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.948 4.280 -0.606 1.00 0.00 H new ATOM 144 N ASN A 11 -12.100 3.898 -2.308 1.00 0.00 N ATOM 145 CA ASN A 11 -11.762 2.936 -3.347 1.00 0.00 C ATOM 146 C ASN A 11 -11.195 3.642 -4.574 1.00 0.00 C ATOM 147 O ASN A 11 -11.912 3.904 -5.540 1.00 0.00 O ATOM 148 CB ASN A 11 -12.990 2.110 -3.737 1.00 0.00 C ATOM 149 CG ASN A 11 -12.617 0.815 -4.433 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.307 0.804 -5.624 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.646 -0.285 -3.690 1.00 0.00 N ATOM 0 H ASN A 11 -11.925 4.870 -2.564 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.001 2.265 -2.950 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.572 1.885 -2.843 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.629 2.701 -4.393 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.405 -1.186 -4.103 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.909 -0.229 -2.706 1.00 0.00 H new ATOM 158 N ALA A 12 -9.902 3.947 -4.527 1.00 0.00 N ATOM 159 CA ALA A 12 -9.234 4.623 -5.632 1.00 0.00 C ATOM 160 C ALA A 12 -9.243 3.762 -6.891 1.00 0.00 C ATOM 161 O ALA A 12 -9.757 2.644 -6.887 1.00 0.00 O ATOM 162 CB ALA A 12 -7.806 4.981 -5.244 1.00 0.00 C ATOM 0 H ALA A 12 -9.296 3.736 -3.734 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.782 5.540 -5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.318 5.485 -6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.819 5.642 -4.378 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.257 4.072 -4.998 1.00 0.00 H new ATOM 168 N THR A 13 -8.669 4.291 -7.966 1.00 0.00 N ATOM 169 CA THR A 13 -8.608 3.573 -9.234 1.00 0.00 C ATOM 170 C THR A 13 -7.449 2.578 -9.237 1.00 0.00 C ATOM 171 O THR A 13 -6.618 2.578 -8.329 1.00 0.00 O ATOM 172 CB THR A 13 -8.457 4.558 -10.396 1.00 0.00 C ATOM 173 OG1 THR A 13 -8.006 5.818 -9.931 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.745 4.784 -11.158 1.00 0.00 C ATOM 0 H THR A 13 -8.239 5.216 -7.985 1.00 0.00 H new ATOM 0 HA THR A 13 -9.539 3.020 -9.358 1.00 0.00 H new ATOM 0 HB THR A 13 -7.730 4.103 -11.068 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.914 6.433 -10.689 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.569 5.492 -11.968 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.093 3.838 -11.572 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.501 5.185 -10.483 1.00 0.00 H new ATOM 182 N PRO A 14 -7.376 1.714 -10.265 1.00 0.00 N ATOM 183 CA PRO A 14 -6.311 0.713 -10.382 1.00 0.00 C ATOM 184 C PRO A 14 -4.923 1.318 -10.193 1.00 0.00 C ATOM 185 O PRO A 14 -3.992 0.639 -9.760 1.00 0.00 O ATOM 186 CB PRO A 14 -6.476 0.186 -11.808 1.00 0.00 C ATOM 187 CG PRO A 14 -7.918 0.393 -12.120 1.00 0.00 C ATOM 188 CD PRO A 14 -8.325 1.646 -11.394 1.00 0.00 C ATOM 0 HA PRO A 14 -6.390 -0.059 -9.616 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.838 0.726 -12.507 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.203 -0.867 -11.876 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.074 0.497 -13.194 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.514 -0.459 -11.792 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.249 2.524 -12.035 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.357 1.592 -11.048 1.00 0.00 H new ATOM 196 N GLU A 15 -4.794 2.600 -10.520 1.00 0.00 N ATOM 197 CA GLU A 15 -3.521 3.299 -10.386 1.00 0.00 C ATOM 198 C GLU A 15 -3.150 3.478 -8.917 1.00 0.00 C ATOM 199 O GLU A 15 -2.195 2.874 -8.430 1.00 0.00 O ATOM 200 CB GLU A 15 -3.589 4.662 -11.078 1.00 0.00 C ATOM 201 CG GLU A 15 -3.127 4.633 -12.525 1.00 0.00 C ATOM 202 CD GLU A 15 -1.618 4.549 -12.654 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.016 3.667 -12.007 1.00 0.00 O ATOM 204 OE2 GLU A 15 -1.040 5.365 -13.401 1.00 0.00 O ATOM 0 H GLU A 15 -5.555 3.176 -10.880 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.750 2.695 -10.865 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.615 5.029 -11.040 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.976 5.373 -10.524 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.579 3.779 -13.030 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.482 5.529 -13.034 1.00 0.00 H new ATOM 211 N GLN A 16 -3.913 4.311 -8.218 1.00 0.00 N ATOM 212 CA GLN A 16 -3.665 4.570 -6.804 1.00 0.00 C ATOM 213 C GLN A 16 -3.785 3.288 -5.986 1.00 0.00 C ATOM 214 O GLN A 16 -3.044 3.082 -5.025 1.00 0.00 O ATOM 215 CB GLN A 16 -4.644 5.620 -6.276 1.00 0.00 C ATOM 216 CG GLN A 16 -4.313 7.037 -6.715 1.00 0.00 C ATOM 217 CD GLN A 16 -5.297 7.578 -7.734 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.487 7.720 -7.450 1.00 0.00 O ATOM 219 NE2 GLN A 16 -4.805 7.882 -8.929 1.00 0.00 N ATOM 0 H GLN A 16 -4.708 4.818 -8.607 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.648 4.949 -6.703 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.649 5.369 -6.614 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.655 5.579 -5.187 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.303 7.690 -5.843 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.309 7.057 -7.139 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.812 7.748 -9.121 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.420 8.249 -9.655 1.00 0.00 H new ATOM 228 N MET A 17 -4.723 2.430 -6.375 1.00 0.00 N ATOM 229 CA MET A 17 -4.939 1.168 -5.677 1.00 0.00 C ATOM 230 C MET A 17 -3.684 0.302 -5.720 1.00 0.00 C ATOM 231 O MET A 17 -3.213 -0.178 -4.689 1.00 0.00 O ATOM 232 CB MET A 17 -6.115 0.412 -6.298 1.00 0.00 C ATOM 233 CG MET A 17 -7.463 0.793 -5.706 1.00 0.00 C ATOM 234 SD MET A 17 -8.173 -0.516 -4.688 1.00 0.00 S ATOM 235 CE MET A 17 -6.838 -0.807 -3.530 1.00 0.00 C ATOM 0 H MET A 17 -5.345 2.586 -7.169 1.00 0.00 H new ATOM 0 HA MET A 17 -5.170 1.392 -4.636 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.132 0.601 -7.371 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.959 -0.659 -6.166 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.349 1.694 -5.104 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.154 1.035 -6.513 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.176 -1.488 -2.749 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.991 -1.249 -4.055 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.534 0.138 -3.081 1.00 0.00 H new ATOM 245 N HIS A 18 -3.147 0.107 -6.920 1.00 0.00 N ATOM 246 CA HIS A 18 -1.947 -0.701 -7.097 1.00 0.00 C ATOM 247 C HIS A 18 -0.756 -0.072 -6.379 1.00 0.00 C ATOM 248 O HIS A 18 0.098 -0.775 -5.840 1.00 0.00 O ATOM 249 CB HIS A 18 -1.631 -0.863 -8.585 1.00 0.00 C ATOM 250 CG HIS A 18 -2.334 -2.021 -9.223 1.00 0.00 C ATOM 251 ND1 HIS A 18 -1.702 -2.918 -10.058 1.00 0.00 N ATOM 252 CD2 HIS A 18 -3.624 -2.427 -9.146 1.00 0.00 C ATOM 253 CE1 HIS A 18 -2.572 -3.824 -10.467 1.00 0.00 C ATOM 254 NE2 HIS A 18 -3.745 -3.549 -9.927 1.00 0.00 N ATOM 0 H HIS A 18 -3.524 0.497 -7.784 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.134 -1.683 -6.662 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.907 0.052 -9.109 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.555 -0.989 -8.708 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.411 -1.955 -8.576 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.360 -4.649 -11.130 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.602 -4.084 -10.067 1.00 0.00 H new ATOM 263 N GLN A 19 -0.707 1.256 -6.379 1.00 0.00 N ATOM 264 CA GLN A 19 0.380 1.981 -5.729 1.00 0.00 C ATOM 265 C GLN A 19 0.445 1.650 -4.242 1.00 0.00 C ATOM 266 O GLN A 19 1.465 1.169 -3.747 1.00 0.00 O ATOM 267 CB GLN A 19 0.201 3.488 -5.921 1.00 0.00 C ATOM 268 CG GLN A 19 0.700 3.992 -7.266 1.00 0.00 C ATOM 269 CD GLN A 19 1.663 5.156 -7.133 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.517 6.000 -6.248 1.00 0.00 O ATOM 271 NE2 GLN A 19 2.653 5.208 -8.016 1.00 0.00 N ATOM 0 H GLN A 19 -1.407 1.852 -6.821 1.00 0.00 H new ATOM 0 HA GLN A 19 1.317 1.671 -6.191 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.855 3.736 -5.818 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.731 4.013 -5.126 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.193 3.176 -7.795 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.152 4.298 -7.874 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.736 4.487 -8.733 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.331 5.969 -7.978 1.00 0.00 H new ATOM 280 N TYR A 20 -0.648 1.912 -3.533 1.00 0.00 N ATOM 281 CA TYR A 20 -0.712 1.643 -2.102 1.00 0.00 C ATOM 282 C TYR A 20 -0.527 0.154 -1.819 1.00 0.00 C ATOM 283 O TYR A 20 0.334 -0.234 -1.032 1.00 0.00 O ATOM 284 CB TYR A 20 -2.050 2.128 -1.535 1.00 0.00 C ATOM 285 CG TYR A 20 -2.368 1.585 -0.159 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.599 1.932 0.943 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.441 0.726 0.034 1.00 0.00 C ATOM 288 CE1 TYR A 20 -1.890 1.437 2.200 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.739 0.228 1.285 1.00 0.00 C ATOM 290 CZ TYR A 20 -2.961 0.585 2.366 1.00 0.00 C ATOM 291 OH TYR A 20 -3.256 0.090 3.616 1.00 0.00 O ATOM 0 H TYR A 20 -1.501 2.310 -3.926 1.00 0.00 H new ATOM 0 HA TYR A 20 0.098 2.185 -1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.041 3.217 -1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.848 1.843 -2.220 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.760 2.600 0.816 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.053 0.443 -0.810 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.282 1.716 3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.578 -0.439 1.417 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.041 -0.494 3.560 1.00 0.00 H new ATOM 301 N ALA A 21 -1.343 -0.673 -2.462 1.00 0.00 N ATOM 302 CA ALA A 21 -1.269 -2.118 -2.275 1.00 0.00 C ATOM 303 C ALA A 21 0.122 -2.648 -2.611 1.00 0.00 C ATOM 304 O ALA A 21 0.530 -3.700 -2.120 1.00 0.00 O ATOM 305 CB ALA A 21 -2.322 -2.814 -3.124 1.00 0.00 C ATOM 0 H ALA A 21 -2.063 -0.369 -3.117 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.464 -2.333 -1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.256 -3.892 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.313 -2.468 -2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.153 -2.582 -4.176 1.00 0.00 H new ATOM 311 N HIS A 22 0.848 -1.912 -3.447 1.00 0.00 N ATOM 312 CA HIS A 22 2.193 -2.308 -3.844 1.00 0.00 C ATOM 313 C HIS A 22 3.182 -2.070 -2.705 1.00 0.00 C ATOM 314 O HIS A 22 3.842 -2.999 -2.239 1.00 0.00 O ATOM 315 CB HIS A 22 2.621 -1.533 -5.095 1.00 0.00 C ATOM 316 CG HIS A 22 4.077 -1.666 -5.424 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.560 -2.550 -6.365 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.156 -1.018 -4.929 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.875 -2.440 -6.434 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.261 -1.516 -5.574 1.00 0.00 N ATOM 0 H HIS A 22 0.526 -1.038 -3.862 1.00 0.00 H new ATOM 0 HA HIS A 22 2.189 -3.373 -4.075 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.033 -1.881 -5.945 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.385 -0.478 -4.955 1.00 0.00 H new ATOM 0 HD2 HIS A 22 5.150 -0.252 -4.168 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.524 -3.009 -7.083 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.224 -1.220 -5.415 1.00 0.00 H new ATOM 329 N GLN A 23 3.278 -0.821 -2.262 1.00 0.00 N ATOM 330 CA GLN A 23 4.185 -0.463 -1.177 1.00 0.00 C ATOM 331 C GLN A 23 3.762 -1.136 0.124 1.00 0.00 C ATOM 332 O GLN A 23 4.601 -1.553 0.922 1.00 0.00 O ATOM 333 CB GLN A 23 4.221 1.057 -0.996 1.00 0.00 C ATOM 334 CG GLN A 23 5.621 1.645 -1.058 1.00 0.00 C ATOM 335 CD GLN A 23 5.622 3.107 -1.457 1.00 0.00 C ATOM 336 OE1 GLN A 23 5.397 3.989 -0.627 1.00 0.00 O ATOM 337 NE2 GLN A 23 5.874 3.373 -2.733 1.00 0.00 N ATOM 0 H GLN A 23 2.740 -0.040 -2.637 1.00 0.00 H new ATOM 0 HA GLN A 23 5.184 -0.812 -1.437 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.607 1.521 -1.768 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.772 1.311 -0.036 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.100 1.538 -0.085 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.218 1.077 -1.771 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.055 2.611 -3.387 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.887 4.339 -3.060 1.00 0.00 H new ATOM 346 N LEU A 24 2.454 -1.240 0.327 1.00 0.00 N ATOM 347 CA LEU A 24 1.910 -1.864 1.526 1.00 0.00 C ATOM 348 C LEU A 24 2.265 -3.346 1.569 1.00 0.00 C ATOM 349 O LEU A 24 2.820 -3.835 2.555 1.00 0.00 O ATOM 350 CB LEU A 24 0.390 -1.686 1.567 1.00 0.00 C ATOM 351 CG LEU A 24 -0.297 -2.241 2.816 1.00 0.00 C ATOM 352 CD1 LEU A 24 -0.237 -1.231 3.952 1.00 0.00 C ATOM 353 CD2 LEU A 24 -1.739 -2.614 2.508 1.00 0.00 C ATOM 0 H LEU A 24 1.749 -0.899 -0.326 1.00 0.00 H new ATOM 0 HA LEU A 24 2.349 -1.379 2.398 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.162 -0.623 1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.040 -2.170 0.690 1.00 0.00 H new ATOM 0 HG LEU A 24 0.232 -3.141 3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.731 -1.643 4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.804 -1.012 4.189 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.741 -0.313 3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.213 -3.007 3.407 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.279 -1.730 2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.759 -3.373 1.726 1.00 0.00 H new ATOM 365 N ARG A 25 1.948 -4.056 0.490 1.00 0.00 N ATOM 366 CA ARG A 25 2.237 -5.483 0.400 1.00 0.00 C ATOM 367 C ARG A 25 3.719 -5.751 0.639 1.00 0.00 C ATOM 368 O ARG A 25 4.083 -6.650 1.397 1.00 0.00 O ATOM 369 CB ARG A 25 1.822 -6.023 -0.970 1.00 0.00 C ATOM 370 CG ARG A 25 0.336 -6.325 -1.080 1.00 0.00 C ATOM 371 CD ARG A 25 0.031 -7.768 -0.714 1.00 0.00 C ATOM 372 NE ARG A 25 -0.578 -7.880 0.609 1.00 0.00 N ATOM 373 CZ ARG A 25 -0.620 -9.009 1.313 1.00 0.00 C ATOM 374 NH1 ARG A 25 -0.089 -10.124 0.825 1.00 0.00 N ATOM 375 NH2 ARG A 25 -1.193 -9.024 2.509 1.00 0.00 N ATOM 0 H ARG A 25 1.491 -3.666 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 25 1.664 -5.996 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.094 -5.296 -1.735 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.386 -6.932 -1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.221 -5.657 -0.424 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.002 -6.128 -2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.639 -8.197 -1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.952 -8.351 -0.740 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.996 -7.044 1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.354 -10.118 -0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.124 -10.986 1.369 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.602 -8.170 2.889 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.225 -9.889 3.048 1.00 0.00 H new ATOM 389 N ARG A 26 4.568 -4.960 -0.009 1.00 0.00 N ATOM 390 CA ARG A 26 6.011 -5.108 0.138 1.00 0.00 C ATOM 391 C ARG A 26 6.440 -4.797 1.568 1.00 0.00 C ATOM 392 O ARG A 26 7.377 -5.399 2.092 1.00 0.00 O ATOM 393 CB ARG A 26 6.742 -4.186 -0.842 1.00 0.00 C ATOM 394 CG ARG A 26 7.963 -4.826 -1.483 1.00 0.00 C ATOM 395 CD ARG A 26 8.121 -4.395 -2.932 1.00 0.00 C ATOM 396 NE ARG A 26 9.515 -4.437 -3.367 1.00 0.00 N ATOM 397 CZ ARG A 26 10.411 -3.496 -3.078 1.00 0.00 C ATOM 398 NH1 ARG A 26 10.062 -2.437 -2.357 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.658 -3.612 -3.512 1.00 0.00 N ATOM 0 H ARG A 26 4.282 -4.211 -0.640 1.00 0.00 H new ATOM 0 HA ARG A 26 6.274 -6.142 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.049 -3.880 -1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.049 -3.282 -0.317 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.856 -4.552 -0.921 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.875 -5.911 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.522 -5.044 -3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.734 -3.383 -3.054 1.00 0.00 H new ATOM 0 HE ARG A 26 9.820 -5.235 -3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.103 -2.342 -2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.753 -1.719 -2.138 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.931 -4.423 -4.068 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.344 -2.891 -3.290 1.00 0.00 H new ATOM 413 N TYR A 27 5.743 -3.853 2.194 1.00 0.00 N ATOM 414 CA TYR A 27 6.046 -3.460 3.565 1.00 0.00 C ATOM 415 C TYR A 27 5.881 -4.640 4.515 1.00 0.00 C ATOM 416 O TYR A 27 6.757 -4.917 5.335 1.00 0.00 O ATOM 417 CB TYR A 27 5.138 -2.308 3.999 1.00 0.00 C ATOM 418 CG TYR A 27 5.369 -1.852 5.423 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.925 -2.612 6.497 1.00 0.00 C ATOM 420 CD2 TYR A 27 6.030 -0.660 5.692 1.00 0.00 C ATOM 421 CE1 TYR A 27 5.133 -2.199 7.799 1.00 0.00 C ATOM 422 CE2 TYR A 27 6.243 -0.240 6.991 1.00 0.00 C ATOM 423 CZ TYR A 27 5.792 -1.012 8.041 1.00 0.00 C ATOM 424 OH TYR A 27 6.002 -0.597 9.336 1.00 0.00 O ATOM 0 H TYR A 27 4.964 -3.346 1.773 1.00 0.00 H new ATOM 0 HA TYR A 27 7.084 -3.128 3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.292 -1.463 3.327 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.098 -2.616 3.890 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.408 -3.542 6.311 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.383 -0.052 4.872 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.781 -2.803 8.623 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.760 0.688 7.183 1.00 0.00 H new ATOM 0 HH TYR A 27 6.945 -0.358 9.454 1.00 0.00 H new ATOM 434 N ILE A 28 4.755 -5.337 4.397 1.00 0.00 N ATOM 435 CA ILE A 28 4.490 -6.492 5.253 1.00 0.00 C ATOM 436 C ILE A 28 5.242 -7.719 4.750 1.00 0.00 C ATOM 437 O ILE A 28 5.628 -8.587 5.533 1.00 0.00 O ATOM 438 CB ILE A 28 2.981 -6.839 5.364 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.095 -5.755 4.741 1.00 0.00 C ATOM 440 CG2 ILE A 28 2.602 -7.040 6.822 1.00 0.00 C ATOM 441 CD1 ILE A 28 2.253 -4.397 5.390 1.00 0.00 C ATOM 0 H ILE A 28 4.017 -5.127 3.725 1.00 0.00 H new ATOM 0 HA ILE A 28 4.840 -6.212 6.246 1.00 0.00 H new ATOM 0 HB ILE A 28 2.814 -7.762 4.808 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.330 -5.671 3.680 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.052 -6.064 4.813 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.542 -7.283 6.892 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.190 -7.856 7.242 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.802 -6.125 7.379 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.596 -3.680 4.898 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.990 -4.465 6.446 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.287 -4.066 5.295 1.00 0.00 H new ATOM 453 N ASN A 29 5.451 -7.784 3.438 1.00 0.00 N ATOM 454 CA ASN A 29 6.162 -8.905 2.835 1.00 0.00 C ATOM 455 C ASN A 29 7.594 -8.977 3.354 1.00 0.00 C ATOM 456 O ASN A 29 8.148 -10.062 3.530 1.00 0.00 O ATOM 457 CB ASN A 29 6.165 -8.775 1.310 1.00 0.00 C ATOM 458 CG ASN A 29 5.093 -9.625 0.655 1.00 0.00 C ATOM 459 OD1 ASN A 29 3.906 -9.484 0.949 1.00 0.00 O ATOM 460 ND2 ASN A 29 5.509 -10.515 -0.239 1.00 0.00 N ATOM 0 H ASN A 29 5.139 -7.075 2.774 1.00 0.00 H new ATOM 0 HA ASN A 29 5.645 -9.824 3.111 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.014 -7.731 1.037 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.142 -9.067 0.925 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.834 -11.116 -0.713 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.503 -10.598 -0.452 1.00 0.00 H new ATOM 467 N MET A 30 8.185 -7.813 3.600 1.00 0.00 N ATOM 468 CA MET A 30 9.552 -7.740 4.103 1.00 0.00 C ATOM 469 C MET A 30 9.573 -7.823 5.626 1.00 0.00 C ATOM 470 O MET A 30 10.392 -8.534 6.208 1.00 0.00 O ATOM 471 CB MET A 30 10.222 -6.445 3.639 1.00 0.00 C ATOM 472 CG MET A 30 9.592 -5.190 4.223 1.00 0.00 C ATOM 473 SD MET A 30 10.313 -3.677 3.555 1.00 0.00 S ATOM 474 CE MET A 30 10.504 -2.707 5.048 1.00 0.00 C ATOM 0 H MET A 30 7.739 -6.907 3.459 1.00 0.00 H new ATOM 0 HA MET A 30 10.107 -8.588 3.703 1.00 0.00 H new ATOM 0 HB2 MET A 30 11.277 -6.473 3.913 1.00 0.00 H new ATOM 0 HB3 MET A 30 10.176 -6.392 2.551 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.521 -5.198 4.021 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.712 -5.198 5.306 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.940 -1.739 4.800 1.00 0.00 H new ATOM 0 HE2 MET A 30 9.529 -2.558 5.512 1.00 0.00 H new ATOM 0 HE3 MET A 30 11.159 -3.233 5.742 1.00 0.00 H new ATOM 484 N LEU A 31 8.667 -7.090 6.265 1.00 0.00 N ATOM 485 CA LEU A 31 8.581 -7.080 7.721 1.00 0.00 C ATOM 486 C LEU A 31 7.850 -8.318 8.231 1.00 0.00 C ATOM 487 O LEU A 31 8.514 -9.193 8.826 1.00 0.00 O ATOM 488 CB LEU A 31 7.865 -5.817 8.201 1.00 0.00 C ATOM 489 CG LEU A 31 8.626 -4.512 7.963 1.00 0.00 C ATOM 490 CD1 LEU A 31 7.820 -3.322 8.465 1.00 0.00 C ATOM 491 CD2 LEU A 31 9.989 -4.561 8.637 1.00 0.00 C ATOM 492 OXT LEU A 31 6.620 -8.403 8.030 1.00 0.00 O ATOM 0 H LEU A 31 7.982 -6.496 5.798 1.00 0.00 H new ATOM 0 HA LEU A 31 9.595 -7.089 8.121 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.899 -5.753 7.701 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.665 -5.914 9.268 1.00 0.00 H new ATOM 0 HG LEU A 31 8.777 -4.392 6.890 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.378 -2.403 8.287 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.869 -3.277 7.935 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.635 -3.433 9.533 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.517 -3.625 8.458 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.860 -4.705 9.710 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.568 -5.389 8.227 1.00 0.00 H new TER 504 LEU A 31