USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 301 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 8 GLN : amide:sc= -1.28 K(o=-1.3,f=-5.8!) USER MOD Single : A 9 THR OG1 : rot 1:sc= 0.353 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc=-0.00173 (180deg=-0.107) USER MOD Single : A 12 GLN : amide:sc= -2.18! C(o=-2.2!,f=-1.2!) USER MOD Single : A 14 MET CE :methyl -139:sc= -9.21! (180deg=-14.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -12.1! C(o=-12!,f=-19!) USER MOD Single : A 30 THR OG1 : rot -90:sc= 0.241 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -6.3! C(o=-6.3!,f=-5.8!) USER MOD Single : A 39 SER OG : rot 92:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 45 N PHE A 5 -7.121 0.276 -0.400 1.00 0.30 N ATOM 46 CA PHE A 5 -6.203 1.189 -1.062 1.00 0.28 C ATOM 47 C PHE A 5 -6.676 2.669 -1.038 1.00 0.40 C ATOM 48 O PHE A 5 -6.690 3.330 -2.072 1.00 0.56 O ATOM 49 CB PHE A 5 -6.271 0.803 -2.489 1.00 0.41 C ATOM 50 CG PHE A 5 -6.260 -0.652 -2.704 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.395 -1.384 -1.990 1.00 0.29 C ATOM 52 CD2 PHE A 5 -7.130 -1.298 -3.570 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.362 -2.685 -2.074 1.00 0.29 C ATOM 54 CE2 PHE A 5 -7.084 -2.679 -3.669 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.174 -3.362 -2.885 1.00 0.41 C ATOM 0 HA PHE A 5 -5.231 1.126 -0.573 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -7.178 1.220 -2.927 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.428 1.247 -3.018 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.706 -0.883 -1.326 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -7.835 -0.731 -4.160 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.654 -3.231 -1.467 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -7.743 -3.208 -4.342 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.121 -4.440 -2.929 1.00 0.41 H new ATOM 65 N PRO A 6 -7.113 3.174 0.102 1.00 0.47 N ATOM 66 CA PRO A 6 -7.449 4.572 0.308 1.00 0.61 C ATOM 67 C PRO A 6 -6.226 5.455 0.424 1.00 0.46 C ATOM 68 O PRO A 6 -5.158 5.016 0.850 1.00 0.48 O ATOM 69 CB PRO A 6 -8.222 4.548 1.611 1.00 0.79 C ATOM 70 CG PRO A 6 -7.730 3.382 2.303 1.00 0.74 C ATOM 71 CD PRO A 6 -7.442 2.388 1.233 1.00 0.64 C ATOM 0 HA PRO A 6 -8.008 4.988 -0.530 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -8.051 5.455 2.191 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.295 4.481 1.434 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.833 3.614 2.877 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.469 3.000 3.007 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.619 1.730 1.513 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -8.306 1.753 1.038 1.00 0.64 H new ATOM 79 N GLU A 7 -6.410 6.716 0.061 1.00 0.39 N ATOM 80 CA GLU A 7 -5.332 7.681 -0.024 1.00 0.36 C ATOM 81 C GLU A 7 -4.589 7.815 1.295 1.00 0.32 C ATOM 82 O GLU A 7 -3.412 8.152 1.303 1.00 0.38 O ATOM 83 CB GLU A 7 -5.888 9.032 -0.457 1.00 0.54 C ATOM 84 CG GLU A 7 -6.365 9.056 -1.898 1.00 0.88 C ATOM 85 CD GLU A 7 -7.032 10.363 -2.265 1.00 1.77 C ATOM 86 OE1 GLU A 7 -6.376 11.420 -2.176 1.00 2.36 O ATOM 87 OE2 GLU A 7 -8.219 10.341 -2.647 1.00 2.46 O ATOM 0 H GLU A 7 -7.323 7.099 -0.185 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.617 7.324 -0.765 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.718 9.301 0.197 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -5.118 9.792 -0.325 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -5.517 8.886 -2.561 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -7.065 8.236 -2.059 1.00 0.88 H new ATOM 94 N GLN A 8 -5.280 7.568 2.400 1.00 0.40 N ATOM 95 CA GLN A 8 -4.649 7.538 3.705 1.00 0.58 C ATOM 96 C GLN A 8 -3.431 6.614 3.708 1.00 0.56 C ATOM 97 O GLN A 8 -2.312 7.047 3.988 1.00 0.60 O ATOM 98 CB GLN A 8 -5.666 7.056 4.732 1.00 0.78 C ATOM 99 CG GLN A 8 -5.349 7.430 6.132 1.00 1.62 C ATOM 100 CD GLN A 8 -5.544 8.908 6.369 1.00 1.94 C ATOM 101 OE1 GLN A 8 -5.265 9.742 5.508 1.00 2.74 O ATOM 102 NE2 GLN A 8 -6.102 9.234 7.504 1.00 1.96 N ATOM 0 H GLN A 8 -6.283 7.385 2.414 1.00 0.40 H new ATOM 0 HA GLN A 8 -4.307 8.542 3.955 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -6.645 7.461 4.474 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.743 5.971 4.667 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -5.985 6.865 6.813 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -4.318 7.157 6.358 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -6.318 8.513 8.192 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -6.322 10.210 7.702 1.00 1.96 H new ATOM 111 N THR A 9 -3.656 5.347 3.371 1.00 0.57 N ATOM 112 CA THR A 9 -2.625 4.353 3.365 1.00 0.61 C ATOM 113 C THR A 9 -1.730 4.501 2.166 1.00 0.45 C ATOM 114 O THR A 9 -0.522 4.303 2.246 1.00 0.45 O ATOM 115 CB THR A 9 -3.242 2.956 3.389 1.00 0.77 C ATOM 116 OG1 THR A 9 -4.289 2.860 2.414 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.796 2.644 4.763 1.00 0.91 C ATOM 0 H THR A 9 -4.572 4.994 3.094 1.00 0.57 H new ATOM 0 HA THR A 9 -2.017 4.493 4.259 1.00 0.61 H new ATOM 0 HB THR A 9 -2.462 2.233 3.150 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.370 3.712 1.936 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.232 1.645 4.761 1.00 0.91 H new ATOM 0 HG22 THR A 9 -2.992 2.688 5.498 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.564 3.374 5.020 1.00 0.91 H new ATOM 125 N ILE A 10 -2.343 4.876 1.074 1.00 0.35 N ATOM 126 CA ILE A 10 -1.638 5.160 -0.148 1.00 0.29 C ATOM 127 C ILE A 10 -0.546 6.154 0.111 1.00 0.19 C ATOM 128 O ILE A 10 0.620 5.863 -0.054 1.00 0.20 O ATOM 129 CB ILE A 10 -2.583 5.749 -1.201 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.566 4.700 -1.678 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.800 6.297 -2.370 1.00 0.57 C ATOM 132 CD1 ILE A 10 -4.513 5.231 -2.711 1.00 0.94 C ATOM 0 H ILE A 10 -3.354 4.994 1.007 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.221 4.223 -0.517 1.00 0.29 H new ATOM 0 HB ILE A 10 -3.139 6.566 -0.741 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -3.018 3.854 -2.093 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -4.134 4.325 -0.827 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.488 6.711 -3.107 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.127 7.081 -2.022 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.219 5.496 -2.826 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -5.196 4.440 -3.019 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -5.083 6.059 -2.290 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -3.949 5.581 -3.576 1.00 0.94 H new ATOM 144 N LYS A 11 -0.913 7.289 0.612 1.00 0.24 N ATOM 145 CA LYS A 11 0.040 8.341 0.791 1.00 0.32 C ATOM 146 C LYS A 11 1.031 8.010 1.872 1.00 0.34 C ATOM 147 O LYS A 11 2.138 8.487 1.816 1.00 0.38 O ATOM 148 CB LYS A 11 -0.654 9.670 1.020 1.00 0.47 C ATOM 149 CG LYS A 11 -1.523 10.071 -0.153 1.00 0.54 C ATOM 150 CD LYS A 11 -2.480 11.186 0.226 1.00 0.72 C ATOM 151 CE LYS A 11 -3.309 11.649 -0.962 1.00 1.43 C ATOM 152 NZ LYS A 11 -2.481 12.308 -2.009 1.00 2.14 N ATOM 0 H LYS A 11 -1.864 7.513 0.905 1.00 0.24 H new ATOM 0 HA LYS A 11 0.614 8.439 -0.130 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -1.267 9.608 1.919 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.094 10.443 1.197 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.893 10.395 -0.981 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -2.088 9.207 -0.502 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -3.143 10.841 1.019 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -1.916 12.029 0.626 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -3.826 10.793 -1.397 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -4.076 12.344 -0.618 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -3.102 12.769 -2.704 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -1.867 13.022 -1.568 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -1.895 11.595 -2.488 1.00 2.14 H new ATOM 166 N GLN A 12 0.635 7.215 2.854 1.00 0.37 N ATOM 167 CA GLN A 12 1.544 6.736 3.846 1.00 0.44 C ATOM 168 C GLN A 12 2.651 5.875 3.222 1.00 0.35 C ATOM 169 O GLN A 12 3.848 6.033 3.494 1.00 0.37 O ATOM 170 CB GLN A 12 0.724 5.932 4.841 1.00 0.55 C ATOM 171 CG GLN A 12 0.328 6.723 6.068 1.00 0.70 C ATOM 172 CD GLN A 12 1.508 7.436 6.680 1.00 1.45 C ATOM 173 OE1 GLN A 12 2.185 6.910 7.561 1.00 1.98 O ATOM 174 NE2 GLN A 12 1.770 8.638 6.196 1.00 2.14 N ATOM 0 H GLN A 12 -0.325 6.893 2.973 1.00 0.37 H new ATOM 0 HA GLN A 12 2.046 7.569 4.338 1.00 0.44 H new ATOM 0 HB2 GLN A 12 -0.176 5.566 4.347 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.296 5.057 5.150 1.00 0.55 H new ATOM 0 HG2 GLN A 12 -0.437 7.451 5.800 1.00 0.70 H new ATOM 0 HG3 GLN A 12 -0.114 6.053 6.805 1.00 0.70 H new ATOM 0 HE21 GLN A 12 1.179 9.033 5.465 1.00 2.14 H new ATOM 0 HE22 GLN A 12 2.563 9.170 6.554 1.00 2.14 H new ATOM 183 N LEU A 13 2.250 5.012 2.327 1.00 0.30 N ATOM 184 CA LEU A 13 3.134 4.017 1.797 1.00 0.30 C ATOM 185 C LEU A 13 3.906 4.582 0.639 1.00 0.24 C ATOM 186 O LEU A 13 5.102 4.345 0.492 1.00 0.29 O ATOM 187 CB LEU A 13 2.330 2.808 1.393 1.00 0.39 C ATOM 188 CG LEU A 13 1.519 2.240 2.536 1.00 0.49 C ATOM 189 CD1 LEU A 13 0.751 1.007 2.105 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.410 1.929 3.724 1.00 0.53 C ATOM 0 H LEU A 13 1.304 4.981 1.948 1.00 0.30 H new ATOM 0 HA LEU A 13 3.855 3.713 2.555 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.660 3.078 0.576 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.003 2.039 1.013 1.00 0.39 H new ATOM 0 HG LEU A 13 0.794 2.996 2.838 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.178 0.622 2.948 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.072 1.267 1.293 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.450 0.244 1.763 1.00 0.60 H new ATOM 0 HD21 LEU A 13 1.806 1.522 4.535 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.165 1.199 3.431 1.00 0.53 H new ATOM 0 HD23 LEU A 13 2.900 2.843 4.060 1.00 0.53 H new ATOM 202 N MET A 14 3.213 5.338 -0.188 1.00 0.21 N ATOM 203 CA MET A 14 3.840 6.102 -1.210 1.00 0.28 C ATOM 204 C MET A 14 4.780 7.127 -0.595 1.00 0.26 C ATOM 205 O MET A 14 5.741 7.573 -1.217 1.00 0.34 O ATOM 206 CB MET A 14 2.739 6.745 -1.998 1.00 0.38 C ATOM 207 CG MET A 14 2.029 5.792 -2.935 1.00 0.47 C ATOM 208 SD MET A 14 1.303 4.296 -2.200 1.00 1.34 S ATOM 209 CE MET A 14 2.704 3.193 -2.073 1.00 1.48 C ATOM 0 H MET A 14 2.198 5.430 -0.158 1.00 0.21 H new ATOM 0 HA MET A 14 4.451 5.482 -1.865 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.011 7.173 -1.308 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.152 7.571 -2.577 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.234 6.342 -3.438 1.00 0.47 H new ATOM 0 HG3 MET A 14 2.738 5.482 -3.703 1.00 0.47 H new ATOM 0 HE1 MET A 14 2.400 2.185 -2.355 1.00 1.48 H new ATOM 0 HE2 MET A 14 3.496 3.533 -2.740 1.00 1.48 H new ATOM 0 HE3 MET A 14 3.071 3.188 -1.047 1.00 1.48 H new ATOM 219 N ASP A 15 4.485 7.468 0.649 1.00 0.24 N ATOM 220 CA ASP A 15 5.324 8.353 1.453 1.00 0.32 C ATOM 221 C ASP A 15 6.698 7.753 1.708 1.00 0.28 C ATOM 222 O ASP A 15 7.681 8.489 1.818 1.00 0.34 O ATOM 223 CB ASP A 15 4.641 8.660 2.778 1.00 0.40 C ATOM 224 CG ASP A 15 5.496 9.477 3.723 1.00 0.57 C ATOM 225 OD1 ASP A 15 5.797 10.641 3.398 1.00 0.78 O ATOM 226 OD2 ASP A 15 5.848 8.970 4.807 1.00 0.68 O ATOM 0 H ASP A 15 3.652 7.138 1.136 1.00 0.24 H new ATOM 0 HA ASP A 15 5.462 9.276 0.889 1.00 0.32 H new ATOM 0 HB2 ASP A 15 3.713 9.198 2.583 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.370 7.723 3.264 1.00 0.40 H new ATOM 231 N LEU A 16 6.796 6.420 1.808 1.00 0.23 N ATOM 232 CA LEU A 16 8.072 5.781 1.868 1.00 0.25 C ATOM 233 C LEU A 16 8.909 6.084 0.628 1.00 0.21 C ATOM 234 O LEU A 16 10.135 5.945 0.627 1.00 0.27 O ATOM 235 CB LEU A 16 7.804 4.327 1.966 1.00 0.36 C ATOM 236 CG LEU A 16 7.471 3.832 3.335 1.00 0.46 C ATOM 237 CD1 LEU A 16 8.385 4.436 4.383 1.00 1.38 C ATOM 238 CD2 LEU A 16 6.028 4.076 3.660 1.00 1.24 C ATOM 0 H LEU A 16 5.998 5.786 1.847 1.00 0.23 H new ATOM 0 HA LEU A 16 8.642 6.145 2.723 1.00 0.25 H new ATOM 0 HB2 LEU A 16 6.979 4.080 1.297 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.680 3.787 1.605 1.00 0.36 H new ATOM 0 HG LEU A 16 7.636 2.755 3.345 1.00 0.46 H new ATOM 0 HD11 LEU A 16 8.113 4.053 5.367 1.00 1.38 H new ATOM 0 HD12 LEU A 16 9.418 4.169 4.162 1.00 1.38 H new ATOM 0 HD13 LEU A 16 8.281 5.521 4.375 1.00 1.38 H new ATOM 0 HD21 LEU A 16 5.813 3.706 4.662 1.00 1.24 H new ATOM 0 HD22 LEU A 16 5.821 5.145 3.616 1.00 1.24 H new ATOM 0 HD23 LEU A 16 5.399 3.555 2.938 1.00 1.24 H new ATOM 250 N GLY A 17 8.218 6.491 -0.421 1.00 0.20 N ATOM 251 CA GLY A 17 8.847 6.807 -1.690 1.00 0.22 C ATOM 252 C GLY A 17 8.281 5.943 -2.791 1.00 0.18 C ATOM 253 O GLY A 17 8.704 6.011 -3.945 1.00 0.32 O ATOM 0 H GLY A 17 7.205 6.612 -0.417 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.690 7.859 -1.928 1.00 0.22 H new ATOM 0 HA3 GLY A 17 9.924 6.654 -1.617 1.00 0.22 H new ATOM 257 N PHE A 18 7.310 5.132 -2.413 1.00 0.15 N ATOM 258 CA PHE A 18 6.734 4.133 -3.285 1.00 0.14 C ATOM 259 C PHE A 18 5.668 4.693 -4.211 1.00 0.17 C ATOM 260 O PHE A 18 5.114 5.765 -3.982 1.00 0.28 O ATOM 261 CB PHE A 18 6.166 3.053 -2.405 1.00 0.19 C ATOM 262 CG PHE A 18 7.233 2.389 -1.664 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.414 1.986 -2.263 1.00 0.30 C ATOM 264 CD2 PHE A 18 7.055 2.203 -0.359 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.391 1.390 -1.500 1.00 0.39 C ATOM 266 CE2 PHE A 18 7.989 1.631 0.398 1.00 0.36 C ATOM 267 CZ PHE A 18 9.164 1.216 -0.153 1.00 0.41 C ATOM 0 H PHE A 18 6.897 5.151 -1.481 1.00 0.15 H new ATOM 0 HA PHE A 18 7.510 3.744 -3.944 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.445 3.483 -1.710 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.629 2.325 -3.012 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.567 2.138 -3.321 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.130 2.524 0.098 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.318 1.065 -1.949 1.00 0.39 H new ATOM 0 HE2 PHE A 18 7.814 1.495 1.455 1.00 0.36 H new ATOM 0 HZ PHE A 18 9.917 0.751 0.466 1.00 0.41 H new ATOM 277 N PRO A 19 5.389 3.951 -5.281 1.00 0.16 N ATOM 278 CA PRO A 19 4.368 4.281 -6.267 1.00 0.20 C ATOM 279 C PRO A 19 2.977 3.917 -5.790 1.00 0.19 C ATOM 280 O PRO A 19 2.813 3.143 -4.865 1.00 0.23 O ATOM 281 CB PRO A 19 4.748 3.389 -7.420 1.00 0.28 C ATOM 282 CG PRO A 19 5.171 2.169 -6.742 1.00 0.27 C ATOM 283 CD PRO A 19 6.030 2.666 -5.608 1.00 0.20 C ATOM 0 HA PRO A 19 4.333 5.346 -6.495 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.907 3.211 -8.091 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.549 3.819 -8.020 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.317 1.598 -6.377 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.730 1.514 -7.410 1.00 0.27 H new ATOM 0 HD2 PRO A 19 6.025 1.980 -4.761 1.00 0.20 H new ATOM 0 HD3 PRO A 19 7.070 2.793 -5.909 1.00 0.20 H new ATOM 291 N ARG A 20 1.997 4.409 -6.492 1.00 0.20 N ATOM 292 CA ARG A 20 0.605 4.181 -6.155 1.00 0.18 C ATOM 293 C ARG A 20 0.285 2.711 -6.316 1.00 0.16 C ATOM 294 O ARG A 20 -0.462 2.113 -5.538 1.00 0.15 O ATOM 295 CB ARG A 20 -0.259 5.004 -7.098 1.00 0.21 C ATOM 296 CG ARG A 20 -1.718 4.664 -7.021 1.00 0.25 C ATOM 297 CD ARG A 20 -2.553 5.572 -7.906 1.00 0.40 C ATOM 298 NE ARG A 20 -3.985 5.446 -7.629 1.00 0.63 N ATOM 299 CZ ARG A 20 -4.760 4.474 -8.111 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.257 3.560 -8.933 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.045 4.435 -7.787 1.00 1.25 N ATOM 0 H ARG A 20 2.134 4.985 -7.322 1.00 0.20 H new ATOM 0 HA ARG A 20 0.411 4.475 -5.123 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.128 6.062 -6.869 1.00 0.21 H new ATOM 0 HB3 ARG A 20 0.088 4.854 -8.120 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -1.866 3.627 -7.321 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.058 4.749 -5.989 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.245 6.607 -7.756 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.364 5.331 -8.952 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.418 6.147 -7.028 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.273 3.599 -9.199 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -4.855 2.819 -9.299 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.437 5.147 -7.171 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -6.641 3.693 -8.154 1.00 1.25 H new ATOM 315 N ASP A 21 0.885 2.153 -7.343 1.00 0.19 N ATOM 316 CA ASP A 21 0.789 0.730 -7.636 1.00 0.21 C ATOM 317 C ASP A 21 1.227 -0.097 -6.437 1.00 0.19 C ATOM 318 O ASP A 21 0.746 -1.206 -6.229 1.00 0.21 O ATOM 319 CB ASP A 21 1.661 0.369 -8.842 1.00 0.30 C ATOM 320 CG ASP A 21 1.192 1.019 -10.128 1.00 1.14 C ATOM 321 OD1 ASP A 21 1.537 2.197 -10.366 1.00 2.00 O ATOM 322 OD2 ASP A 21 0.456 0.364 -10.898 1.00 1.22 O ATOM 0 H ASP A 21 1.459 2.673 -8.007 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.253 0.507 -7.864 1.00 0.21 H new ATOM 0 HB2 ASP A 21 2.689 0.671 -8.643 1.00 0.30 H new ATOM 0 HB3 ASP A 21 1.665 -0.714 -8.969 1.00 0.30 H new ATOM 327 N ALA A 22 2.128 0.457 -5.632 1.00 0.19 N ATOM 328 CA ALA A 22 2.658 -0.260 -4.488 1.00 0.19 C ATOM 329 C ALA A 22 1.611 -0.398 -3.395 1.00 0.16 C ATOM 330 O ALA A 22 1.583 -1.413 -2.703 1.00 0.18 O ATOM 331 CB ALA A 22 3.906 0.411 -3.946 1.00 0.22 C ATOM 0 H ALA A 22 2.503 1.398 -5.754 1.00 0.19 H new ATOM 0 HA ALA A 22 2.932 -1.259 -4.828 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.278 -0.151 -3.089 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.671 0.438 -4.722 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.667 1.428 -3.636 1.00 0.22 H new ATOM 337 N VAL A 23 0.738 0.606 -3.231 1.00 0.14 N ATOM 338 CA VAL A 23 -0.339 0.477 -2.271 1.00 0.13 C ATOM 339 C VAL A 23 -1.246 -0.615 -2.745 1.00 0.12 C ATOM 340 O VAL A 23 -1.578 -1.534 -2.042 1.00 0.14 O ATOM 341 CB VAL A 23 -1.134 1.794 -2.063 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.461 1.794 -2.782 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.372 2.027 -0.601 1.00 0.14 C ATOM 0 H VAL A 23 0.763 1.489 -3.741 1.00 0.14 H new ATOM 0 HA VAL A 23 0.092 0.238 -1.299 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.526 2.595 -2.484 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -2.973 2.739 -2.601 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.295 1.670 -3.852 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -3.075 0.972 -2.413 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.930 2.953 -0.466 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.943 1.196 -0.188 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.415 2.102 -0.084 1.00 0.14 H new ATOM 353 N VAL A 24 -1.586 -0.544 -3.973 1.00 0.12 N ATOM 354 CA VAL A 24 -2.538 -1.466 -4.497 1.00 0.13 C ATOM 355 C VAL A 24 -2.025 -2.892 -4.516 1.00 0.15 C ATOM 356 O VAL A 24 -2.734 -3.782 -4.087 1.00 0.19 O ATOM 357 CB VAL A 24 -3.022 -1.012 -5.871 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.679 -2.155 -6.621 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.989 0.146 -5.706 1.00 0.20 C ATOM 0 H VAL A 24 -1.226 0.138 -4.641 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.393 -1.470 -3.821 1.00 0.13 H new ATOM 0 HB VAL A 24 -2.164 -0.684 -6.457 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -4.015 -1.804 -7.597 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -2.960 -2.964 -6.754 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.535 -2.519 -6.052 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.336 0.472 -6.686 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.841 -0.174 -5.107 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.485 0.973 -5.206 1.00 0.20 H new ATOM 369 N LYS A 25 -0.801 -3.115 -4.952 1.00 0.15 N ATOM 370 CA LYS A 25 -0.276 -4.467 -4.992 1.00 0.17 C ATOM 371 C LYS A 25 -0.162 -5.036 -3.585 1.00 0.17 C ATOM 372 O LYS A 25 -0.506 -6.195 -3.339 1.00 0.20 O ATOM 373 CB LYS A 25 1.079 -4.493 -5.691 1.00 0.22 C ATOM 374 CG LYS A 25 0.999 -4.140 -7.166 1.00 0.32 C ATOM 375 CD LYS A 25 2.376 -3.954 -7.771 1.00 1.06 C ATOM 376 CE LYS A 25 3.198 -5.231 -7.699 1.00 1.36 C ATOM 377 NZ LYS A 25 4.490 -5.098 -8.419 1.00 2.00 N ATOM 0 H LYS A 25 -0.160 -2.392 -5.279 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.968 -5.089 -5.560 1.00 0.17 H new ATOM 0 HB2 LYS A 25 1.751 -3.794 -5.193 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.516 -5.486 -5.585 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.469 -4.928 -7.701 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.420 -3.225 -7.291 1.00 0.32 H new ATOM 0 HD2 LYS A 25 2.278 -3.642 -8.811 1.00 1.06 H new ATOM 0 HD3 LYS A 25 2.899 -3.154 -7.247 1.00 1.06 H new ATOM 0 HE2 LYS A 25 3.388 -5.482 -6.656 1.00 1.36 H new ATOM 0 HE3 LYS A 25 2.627 -6.055 -8.127 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 5.021 -5.989 -8.347 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 4.309 -4.883 -9.420 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 5.046 -4.328 -7.995 1.00 2.00 H new ATOM 391 N ALA A 26 0.268 -4.203 -2.646 1.00 0.18 N ATOM 392 CA ALA A 26 0.548 -4.662 -1.316 1.00 0.21 C ATOM 393 C ALA A 26 -0.728 -4.757 -0.519 1.00 0.18 C ATOM 394 O ALA A 26 -1.001 -5.755 0.143 1.00 0.24 O ATOM 395 CB ALA A 26 1.538 -3.736 -0.651 1.00 0.26 C ATOM 0 H ALA A 26 0.427 -3.206 -2.794 1.00 0.18 H new ATOM 0 HA ALA A 26 0.990 -5.657 -1.364 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.746 -4.090 0.359 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.463 -3.718 -1.227 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.120 -2.730 -0.604 1.00 0.26 H new ATOM 401 N LEU A 27 -1.538 -3.735 -0.608 1.00 0.13 N ATOM 402 CA LEU A 27 -2.755 -3.707 0.130 1.00 0.14 C ATOM 403 C LEU A 27 -3.661 -4.786 -0.455 1.00 0.14 C ATOM 404 O LEU A 27 -4.525 -5.307 0.202 1.00 0.19 O ATOM 405 CB LEU A 27 -3.375 -2.304 0.086 1.00 0.17 C ATOM 406 CG LEU A 27 -2.637 -1.169 0.810 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.965 -1.163 2.274 1.00 0.75 C ATOM 408 CD2 LEU A 27 -1.164 -1.278 0.639 1.00 0.70 C ATOM 0 H LEU A 27 -1.369 -2.913 -1.188 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.593 -3.920 1.187 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.483 -2.019 -0.960 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.380 -2.369 0.504 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.974 -0.235 0.360 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.429 -0.350 2.764 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -4.038 -1.022 2.406 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.666 -2.113 2.718 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.675 -0.458 1.165 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.820 -2.228 1.048 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.916 -1.228 -0.421 1.00 0.70 H new ATOM 420 N LYS A 28 -3.460 -5.106 -1.724 1.00 0.13 N ATOM 421 CA LYS A 28 -4.144 -6.243 -2.336 1.00 0.20 C ATOM 422 C LYS A 28 -3.863 -7.539 -1.592 1.00 0.27 C ATOM 423 O LYS A 28 -4.801 -8.220 -1.173 1.00 0.38 O ATOM 424 CB LYS A 28 -3.753 -6.416 -3.797 1.00 0.25 C ATOM 425 CG LYS A 28 -4.813 -5.924 -4.761 1.00 0.34 C ATOM 426 CD LYS A 28 -4.229 -5.687 -6.135 1.00 1.34 C ATOM 427 CE LYS A 28 -3.727 -6.971 -6.769 1.00 1.74 C ATOM 428 NZ LYS A 28 -3.271 -6.752 -8.164 1.00 2.53 N ATOM 0 H LYS A 28 -2.833 -4.600 -2.350 1.00 0.13 H new ATOM 0 HA LYS A 28 -5.210 -6.023 -2.276 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.824 -5.878 -3.984 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.556 -7.470 -3.991 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -5.618 -6.656 -4.826 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -5.251 -5.000 -4.384 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -4.986 -5.237 -6.778 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -3.408 -4.974 -6.062 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -2.905 -7.373 -6.176 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -4.522 -7.717 -6.759 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -2.935 -7.651 -8.565 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -4.062 -6.392 -8.735 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -2.496 -6.059 -8.171 1.00 2.53 H new ATOM 442 N GLN A 29 -2.586 -7.892 -1.408 1.00 0.30 N ATOM 443 CA GLN A 29 -2.273 -9.184 -0.874 1.00 0.48 C ATOM 444 C GLN A 29 -2.595 -9.250 0.619 1.00 0.37 C ATOM 445 O GLN A 29 -3.015 -10.284 1.139 1.00 0.49 O ATOM 446 CB GLN A 29 -0.811 -9.479 -1.136 1.00 0.75 C ATOM 447 CG GLN A 29 0.116 -9.005 -0.059 1.00 0.84 C ATOM 448 CD GLN A 29 0.925 -7.786 -0.416 1.00 0.77 C ATOM 449 OE1 GLN A 29 1.231 -6.980 0.448 1.00 1.50 O ATOM 450 NE2 GLN A 29 1.303 -7.638 -1.668 1.00 0.55 N ATOM 0 H GLN A 29 -1.781 -7.303 -1.621 1.00 0.30 H new ATOM 0 HA GLN A 29 -2.885 -9.941 -1.365 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.686 -10.555 -1.259 1.00 0.75 H new ATOM 0 HB3 GLN A 29 -0.522 -9.014 -2.079 1.00 0.75 H new ATOM 0 HG2 GLN A 29 -0.469 -8.787 0.835 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.799 -9.815 0.196 1.00 0.84 H new ATOM 0 HE21 GLN A 29 1.032 -8.329 -2.368 1.00 0.55 H new ATOM 0 HE22 GLN A 29 1.867 -6.833 -1.939 1.00 0.55 H new ATOM 459 N THR A 30 -2.385 -8.133 1.286 1.00 0.26 N ATOM 460 CA THR A 30 -2.639 -8.006 2.709 1.00 0.27 C ATOM 461 C THR A 30 -4.090 -7.654 3.004 1.00 0.23 C ATOM 462 O THR A 30 -4.541 -7.727 4.148 1.00 0.31 O ATOM 463 CB THR A 30 -1.754 -6.906 3.292 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.951 -5.692 2.560 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.292 -7.312 3.242 1.00 0.33 C ATOM 0 H THR A 30 -2.030 -7.280 0.853 1.00 0.26 H new ATOM 0 HA THR A 30 -2.417 -8.972 3.162 1.00 0.27 H new ATOM 0 HB THR A 30 -2.031 -6.749 4.335 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.318 -5.654 1.813 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.322 -6.515 3.662 1.00 0.33 H new ATOM 0 HG22 THR A 30 -0.148 -8.224 3.821 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.001 -7.489 2.207 1.00 0.33 H new ATOM 473 N ASN A 31 -4.792 -7.257 1.954 1.00 0.19 N ATOM 474 CA ASN A 31 -6.165 -6.772 2.038 1.00 0.19 C ATOM 475 C ASN A 31 -6.256 -5.443 2.787 1.00 0.20 C ATOM 476 O ASN A 31 -6.990 -5.316 3.766 1.00 0.28 O ATOM 477 CB ASN A 31 -7.109 -7.811 2.656 1.00 0.26 C ATOM 478 CG ASN A 31 -7.398 -8.965 1.717 1.00 0.68 C ATOM 479 OD1 ASN A 31 -8.287 -8.877 0.869 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.668 -10.059 1.869 1.00 1.15 N ATOM 0 H ASN A 31 -4.420 -7.262 1.004 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.492 -6.600 1.013 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.668 -8.197 3.575 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -8.046 -7.327 2.931 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.833 -10.869 1.272 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -5.941 -10.092 2.584 1.00 1.15 H new ATOM 487 N GLY A 32 -5.512 -4.448 2.310 1.00 0.17 N ATOM 488 CA GLY A 32 -5.716 -3.104 2.740 1.00 0.21 C ATOM 489 C GLY A 32 -5.156 -2.736 4.114 1.00 0.21 C ATOM 490 O GLY A 32 -5.496 -1.666 4.615 1.00 0.33 O ATOM 0 H GLY A 32 -4.766 -4.567 1.625 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.271 -2.438 2.001 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.788 -2.906 2.744 1.00 0.21 H new ATOM 494 N ASN A 33 -4.316 -3.561 4.759 1.00 0.19 N ATOM 495 CA ASN A 33 -3.786 -3.145 6.034 1.00 0.23 C ATOM 496 C ASN A 33 -2.351 -2.649 5.881 1.00 0.21 C ATOM 497 O ASN A 33 -1.490 -3.334 5.322 1.00 0.30 O ATOM 498 CB ASN A 33 -3.941 -4.230 7.079 1.00 0.28 C ATOM 499 CG ASN A 33 -2.855 -5.246 7.053 1.00 0.33 C ATOM 500 OD1 ASN A 33 -1.948 -5.244 7.878 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.944 -6.081 6.065 1.00 0.38 N ATOM 0 H ASN A 33 -4.010 -4.475 4.426 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.370 -2.301 6.400 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.972 -3.769 8.066 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.898 -4.730 6.931 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -2.229 -6.797 5.936 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -3.729 -6.022 5.417 1.00 0.38 H new ATOM 508 N ALA A 34 -2.124 -1.435 6.368 1.00 0.20 N ATOM 509 CA ALA A 34 -0.950 -0.639 6.009 1.00 0.25 C ATOM 510 C ALA A 34 0.387 -1.307 6.285 1.00 0.23 C ATOM 511 O ALA A 34 1.140 -1.578 5.347 1.00 0.35 O ATOM 512 CB ALA A 34 -1.009 0.715 6.698 1.00 0.38 C ATOM 0 H ALA A 34 -2.750 -0.970 7.026 1.00 0.20 H new ATOM 0 HA ALA A 34 -0.997 -0.525 4.926 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.131 1.301 6.425 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -1.910 1.244 6.385 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.029 0.573 7.779 1.00 0.38 H new ATOM 518 N GLU A 35 0.695 -1.561 7.550 1.00 0.24 N ATOM 519 CA GLU A 35 1.999 -1.993 7.938 1.00 0.26 C ATOM 520 C GLU A 35 2.453 -3.229 7.202 1.00 0.20 C ATOM 521 O GLU A 35 3.602 -3.349 6.765 1.00 0.19 O ATOM 522 CB GLU A 35 2.027 -2.203 9.427 1.00 0.39 C ATOM 523 CG GLU A 35 1.880 -0.923 10.180 1.00 0.69 C ATOM 524 CD GLU A 35 3.021 0.042 9.945 1.00 1.48 C ATOM 525 OE1 GLU A 35 2.948 0.837 8.991 1.00 1.82 O ATOM 526 OE2 GLU A 35 4.002 0.009 10.716 1.00 2.04 O ATOM 0 H GLU A 35 0.037 -1.468 8.324 1.00 0.24 H new ATOM 0 HA GLU A 35 2.707 -1.211 7.664 1.00 0.26 H new ATOM 0 HB2 GLU A 35 1.225 -2.884 9.711 1.00 0.39 H new ATOM 0 HB3 GLU A 35 2.965 -2.682 9.707 1.00 0.39 H new ATOM 0 HG2 GLU A 35 0.944 -0.445 9.892 1.00 0.69 H new ATOM 0 HG3 GLU A 35 1.812 -1.142 11.246 1.00 0.69 H new ATOM 533 N PHE A 36 1.523 -4.118 7.054 1.00 0.19 N ATOM 534 CA PHE A 36 1.745 -5.375 6.383 1.00 0.21 C ATOM 535 C PHE A 36 2.013 -5.168 4.921 1.00 0.21 C ATOM 536 O PHE A 36 2.907 -5.785 4.344 1.00 0.30 O ATOM 537 CB PHE A 36 0.516 -6.245 6.585 1.00 0.26 C ATOM 538 CG PHE A 36 0.555 -6.961 7.890 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.782 -6.238 9.036 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.380 -8.330 7.985 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.835 -6.832 10.244 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.430 -8.952 9.220 1.00 0.56 C ATOM 543 CZ PHE A 36 0.661 -8.198 10.357 1.00 0.57 C ATOM 0 H PHE A 36 0.571 -3.996 7.399 1.00 0.19 H new ATOM 0 HA PHE A 36 2.623 -5.864 6.804 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.380 -5.626 6.537 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.447 -6.970 5.774 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.921 -5.169 8.967 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.204 -8.914 7.094 1.00 0.45 H new ATOM 0 HE1 PHE A 36 1.014 -6.238 11.128 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.290 -10.020 9.296 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.705 -8.674 11.326 1.00 0.57 H new ATOM 553 N ALA A 37 1.253 -4.279 4.331 1.00 0.27 N ATOM 554 CA ALA A 37 1.342 -4.050 2.925 1.00 0.40 C ATOM 555 C ALA A 37 2.662 -3.398 2.573 1.00 0.29 C ATOM 556 O ALA A 37 3.321 -3.791 1.630 1.00 0.28 O ATOM 557 CB ALA A 37 0.193 -3.195 2.513 1.00 0.64 C ATOM 0 H ALA A 37 0.564 -3.702 4.814 1.00 0.27 H new ATOM 0 HA ALA A 37 1.299 -4.999 2.390 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.244 -3.009 1.440 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.742 -3.703 2.749 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.235 -2.246 3.048 1.00 0.64 H new ATOM 563 N ALA A 38 3.045 -2.410 3.350 1.00 0.29 N ATOM 564 CA ALA A 38 4.301 -1.720 3.147 1.00 0.29 C ATOM 565 C ALA A 38 5.450 -2.691 3.218 1.00 0.19 C ATOM 566 O ALA A 38 6.342 -2.663 2.385 1.00 0.19 O ATOM 567 CB ALA A 38 4.493 -0.634 4.181 1.00 0.40 C ATOM 0 H ALA A 38 2.498 -2.062 4.138 1.00 0.29 H new ATOM 0 HA ALA A 38 4.276 -1.262 2.158 1.00 0.29 H new ATOM 0 HB1 ALA A 38 5.444 -0.130 4.007 1.00 0.40 H new ATOM 0 HB2 ALA A 38 3.680 0.088 4.105 1.00 0.40 H new ATOM 0 HB3 ALA A 38 4.493 -1.076 5.177 1.00 0.40 H new ATOM 573 N SER A 39 5.378 -3.605 4.162 1.00 0.17 N ATOM 574 CA SER A 39 6.480 -4.492 4.431 1.00 0.25 C ATOM 575 C SER A 39 6.531 -5.529 3.337 1.00 0.29 C ATOM 576 O SER A 39 7.563 -6.148 3.080 1.00 0.38 O ATOM 577 CB SER A 39 6.299 -5.147 5.796 1.00 0.34 C ATOM 578 OG SER A 39 6.214 -4.165 6.820 1.00 0.38 O ATOM 0 H SER A 39 4.562 -3.750 4.756 1.00 0.17 H new ATOM 0 HA SER A 39 7.419 -3.939 4.450 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.395 -5.757 5.795 1.00 0.34 H new ATOM 0 HB3 SER A 39 7.135 -5.817 5.997 1.00 0.34 H new ATOM 0 HG SER A 39 5.274 -3.933 6.974 1.00 0.38 H new ATOM 584 N LEU A 40 5.395 -5.696 2.681 1.00 0.29 N ATOM 585 CA LEU A 40 5.283 -6.560 1.576 1.00 0.39 C ATOM 586 C LEU A 40 5.757 -5.854 0.339 1.00 0.40 C ATOM 587 O LEU A 40 6.547 -6.405 -0.420 1.00 0.56 O ATOM 588 CB LEU A 40 3.839 -6.945 1.425 1.00 0.45 C ATOM 589 CG LEU A 40 3.535 -8.443 1.554 1.00 0.48 C ATOM 590 CD1 LEU A 40 4.322 -9.241 0.528 1.00 0.84 C ATOM 591 CD2 LEU A 40 3.839 -8.934 2.962 1.00 1.12 C ATOM 0 H LEU A 40 4.528 -5.217 2.924 1.00 0.29 H new ATOM 0 HA LEU A 40 5.892 -7.451 1.726 1.00 0.39 H new ATOM 0 HB2 LEU A 40 3.258 -6.409 2.176 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.491 -6.605 0.450 1.00 0.45 H new ATOM 0 HG LEU A 40 2.473 -8.592 1.362 1.00 0.48 H new ATOM 0 HD11 LEU A 40 4.092 -10.301 0.637 1.00 0.84 H new ATOM 0 HD12 LEU A 40 4.051 -8.912 -0.475 1.00 0.84 H new ATOM 0 HD13 LEU A 40 5.389 -9.084 0.685 1.00 0.84 H new ATOM 0 HD21 LEU A 40 3.616 -9.999 3.032 1.00 1.12 H new ATOM 0 HD22 LEU A 40 4.893 -8.768 3.186 1.00 1.12 H new ATOM 0 HD23 LEU A 40 3.226 -8.387 3.678 1.00 1.12 H new ATOM 603 N LEU A 41 5.316 -4.604 0.163 1.00 0.29 N ATOM 604 CA LEU A 41 5.621 -3.868 -1.025 1.00 0.30 C ATOM 605 C LEU A 41 7.121 -3.635 -1.061 1.00 0.28 C ATOM 606 O LEU A 41 7.718 -3.475 -2.124 1.00 0.34 O ATOM 607 CB LEU A 41 4.762 -2.604 -1.114 1.00 0.31 C ATOM 608 CG LEU A 41 5.156 -1.440 -0.238 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.391 -0.814 -0.783 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.023 -0.446 -0.139 1.00 0.43 C ATOM 0 H LEU A 41 4.747 -4.097 0.841 1.00 0.29 H new ATOM 0 HA LEU A 41 5.364 -4.427 -1.925 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.767 -2.264 -2.150 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.734 -2.876 -0.873 1.00 0.31 H new ATOM 0 HG LEU A 41 5.364 -1.793 0.772 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.680 0.028 -0.154 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.196 -1.549 -0.798 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.203 -0.461 -1.797 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.324 0.387 0.496 1.00 0.43 H new ATOM 0 HD22 LEU A 41 3.778 -0.074 -1.134 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.148 -0.933 0.292 1.00 0.43 H new ATOM 622 N PHE A 42 7.701 -3.604 0.145 1.00 0.25 N ATOM 623 CA PHE A 42 9.131 -3.483 0.360 1.00 0.27 C ATOM 624 C PHE A 42 9.917 -4.486 -0.478 1.00 0.34 C ATOM 625 O PHE A 42 11.133 -4.357 -0.637 1.00 0.41 O ATOM 626 CB PHE A 42 9.460 -3.694 1.829 1.00 0.22 C ATOM 627 CG PHE A 42 9.844 -2.429 2.469 1.00 0.20 C ATOM 628 CD1 PHE A 42 8.861 -1.534 2.689 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.149 -2.117 2.810 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.121 -0.328 3.242 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.437 -0.892 3.383 1.00 0.31 C ATOM 632 CZ PHE A 42 10.413 0.013 3.599 1.00 0.32 C ATOM 0 H PHE A 42 7.168 -3.664 1.013 1.00 0.25 H new ATOM 0 HA PHE A 42 9.421 -2.478 0.053 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.596 -4.118 2.342 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.272 -4.415 1.924 1.00 0.22 H new ATOM 0 HD1 PHE A 42 7.846 -1.785 2.418 1.00 0.20 H new ATOM 0 HD2 PHE A 42 11.941 -2.829 2.629 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.316 0.373 3.406 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.451 -0.644 3.659 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.620 0.976 4.042 1.00 0.32 H new