USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 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 Set 1.1: A 30 THR OG1 : rot -97:sc= -1.35! USER MOD Set 1.2: A 33 ASN : amide:sc= -11.4! C(o=-13!,f=-8!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot -10:sc= 1.04 USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0168) USER MOD Single : A 12 GLN : amide:sc= -1.65! K(o=-1.7!,f=-0.91) USER MOD Single : A 14 MET CE :methyl -144:sc= -9.7! (180deg=-12.9!) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00129) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -4.62! K(o=-4.6!,f=-1.3) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 78:sc= 0.801 USER MOD ----------------------------------------------------------------- ATOM 45 N PHE A 5 -6.994 0.377 -0.412 1.00 0.30 N ATOM 46 CA PHE A 5 -5.994 1.207 -1.065 1.00 0.28 C ATOM 47 C PHE A 5 -6.368 2.724 -1.117 1.00 0.40 C ATOM 48 O PHE A 5 -6.240 3.357 -2.166 1.00 0.56 O ATOM 49 CB PHE A 5 -6.045 0.766 -2.479 1.00 0.41 C ATOM 50 CG PHE A 5 -6.201 -0.692 -2.635 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.363 -1.508 -1.970 1.00 0.29 C ATOM 52 CD2 PHE A 5 -7.210 -1.254 -3.403 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.480 -2.810 -2.020 1.00 0.29 C ATOM 54 CE2 PHE A 5 -7.328 -2.628 -3.465 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.437 -3.400 -2.747 1.00 0.41 C ATOM 0 HA PHE A 5 -5.047 1.106 -0.535 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -6.874 1.268 -2.978 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.132 1.082 -2.983 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.570 -1.075 -1.377 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -7.897 -0.623 -3.947 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.788 -3.423 -1.462 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -8.101 -3.089 -4.062 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.512 -4.477 -2.772 1.00 0.41 H new ATOM 65 N PRO A 6 -6.862 3.302 -0.025 1.00 0.47 N ATOM 66 CA PRO A 6 -7.164 4.726 0.106 1.00 0.61 C ATOM 67 C PRO A 6 -5.933 5.580 0.350 1.00 0.46 C ATOM 68 O PRO A 6 -4.895 5.094 0.783 1.00 0.48 O ATOM 69 CB PRO A 6 -8.084 4.758 1.308 1.00 0.79 C ATOM 70 CG PRO A 6 -7.673 3.627 2.101 1.00 0.74 C ATOM 71 CD PRO A 6 -7.304 2.578 1.113 1.00 0.64 C ATOM 0 HA PRO A 6 -7.596 5.138 -0.806 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -7.982 5.691 1.862 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.130 4.677 1.011 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.828 3.880 2.742 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.478 3.289 2.753 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.519 1.927 1.499 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -8.156 1.942 0.873 1.00 0.64 H new ATOM 79 N GLU A 7 -6.078 6.875 0.094 1.00 0.39 N ATOM 80 CA GLU A 7 -4.960 7.792 0.077 1.00 0.36 C ATOM 81 C GLU A 7 -4.274 7.905 1.432 1.00 0.32 C ATOM 82 O GLU A 7 -3.106 8.267 1.488 1.00 0.38 O ATOM 83 CB GLU A 7 -5.410 9.155 -0.428 1.00 0.54 C ATOM 84 CG GLU A 7 -5.637 9.171 -1.930 1.00 0.88 C ATOM 85 CD GLU A 7 -6.075 10.519 -2.456 1.00 1.77 C ATOM 86 OE1 GLU A 7 -5.267 11.467 -2.419 1.00 2.36 O ATOM 87 OE2 GLU A 7 -7.224 10.625 -2.937 1.00 2.46 O ATOM 0 H GLU A 7 -6.977 7.313 -0.107 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.215 7.388 -0.609 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.332 9.441 0.079 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -4.659 9.901 -0.169 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -4.716 8.875 -2.432 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -6.392 8.427 -2.184 1.00 0.88 H new ATOM 94 N GLN A 8 -4.983 7.605 2.516 1.00 0.40 N ATOM 95 CA GLN A 8 -4.350 7.540 3.836 1.00 0.58 C ATOM 96 C GLN A 8 -3.168 6.588 3.788 1.00 0.56 C ATOM 97 O GLN A 8 -2.025 6.953 4.069 1.00 0.60 O ATOM 98 CB GLN A 8 -5.326 7.027 4.896 1.00 0.78 C ATOM 99 CG GLN A 8 -6.777 7.241 4.547 1.00 1.62 C ATOM 100 CD GLN A 8 -7.702 6.989 5.723 1.00 1.94 C ATOM 101 OE1 GLN A 8 -8.195 5.875 5.912 1.00 2.74 O ATOM 102 NE2 GLN A 8 -7.944 8.016 6.521 1.00 1.96 N ATOM 0 H GLN A 8 -5.983 7.405 2.512 1.00 0.40 H new ATOM 0 HA GLN A 8 -4.030 8.548 4.099 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -5.153 5.962 5.050 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.113 7.524 5.842 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -6.915 8.263 4.193 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -7.051 6.579 3.725 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -7.516 8.922 6.330 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -8.558 7.902 7.327 1.00 1.96 H new ATOM 111 N THR A 9 -3.475 5.363 3.403 1.00 0.57 N ATOM 112 CA THR A 9 -2.516 4.307 3.317 1.00 0.61 C ATOM 113 C THR A 9 -1.609 4.491 2.125 1.00 0.45 C ATOM 114 O THR A 9 -0.430 4.135 2.154 1.00 0.45 O ATOM 115 CB THR A 9 -3.224 2.950 3.260 1.00 0.77 C ATOM 116 OG1 THR A 9 -4.137 2.901 2.162 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.980 2.686 4.549 1.00 0.91 C ATOM 0 H THR A 9 -4.419 5.081 3.139 1.00 0.57 H new ATOM 0 HA THR A 9 -1.895 4.336 4.212 1.00 0.61 H new ATOM 0 HB THR A 9 -2.461 2.184 3.126 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.236 3.798 1.779 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.476 1.717 4.488 1.00 0.91 H new ATOM 0 HG22 THR A 9 -3.282 2.684 5.386 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.726 3.466 4.700 1.00 0.91 H new ATOM 125 N ILE A 10 -2.181 5.054 1.091 1.00 0.35 N ATOM 126 CA ILE A 10 -1.464 5.378 -0.116 1.00 0.29 C ATOM 127 C ILE A 10 -0.300 6.254 0.218 1.00 0.19 C ATOM 128 O ILE A 10 0.843 5.900 -0.007 1.00 0.20 O ATOM 129 CB ILE A 10 -2.371 6.082 -1.131 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.261 5.061 -1.813 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.554 6.835 -2.156 1.00 0.57 C ATOM 132 CD1 ILE A 10 -4.262 5.681 -2.737 1.00 0.94 C ATOM 0 H ILE A 10 -3.170 5.303 1.063 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.113 4.450 -0.567 1.00 0.29 H new ATOM 0 HB ILE A 10 -2.992 6.804 -0.601 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -2.640 4.363 -2.375 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -3.786 4.481 -1.054 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.222 7.325 -2.864 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -0.943 7.585 -1.654 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -0.908 6.138 -2.689 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -4.868 4.899 -3.194 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -4.906 6.358 -2.175 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -3.742 6.239 -3.516 1.00 0.94 H new ATOM 144 N LYS A 11 -0.585 7.354 0.847 1.00 0.24 N ATOM 145 CA LYS A 11 0.436 8.286 1.177 1.00 0.32 C ATOM 146 C LYS A 11 1.390 7.696 2.173 1.00 0.34 C ATOM 147 O LYS A 11 2.524 8.105 2.210 1.00 0.38 O ATOM 148 CB LYS A 11 -0.158 9.592 1.662 1.00 0.47 C ATOM 149 CG LYS A 11 -1.090 10.227 0.653 1.00 0.54 C ATOM 150 CD LYS A 11 -1.965 11.278 1.312 1.00 0.72 C ATOM 151 CE LYS A 11 -2.921 11.931 0.324 1.00 1.43 C ATOM 152 NZ LYS A 11 -2.216 12.778 -0.676 1.00 2.14 N ATOM 0 H LYS A 11 -1.524 7.624 1.141 1.00 0.24 H new ATOM 0 HA LYS A 11 1.005 8.510 0.275 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -0.702 9.415 2.590 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.648 10.288 1.893 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.509 10.682 -0.149 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -1.716 9.460 0.197 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.536 10.819 2.119 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -1.334 12.043 1.764 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -3.487 11.157 -0.195 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -3.641 12.541 0.869 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -2.915 13.266 -1.272 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -1.629 13.481 -0.183 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -1.611 12.179 -1.273 1.00 2.14 H new ATOM 166 N GLN A 12 0.928 6.762 2.993 1.00 0.37 N ATOM 167 CA GLN A 12 1.789 6.069 3.895 1.00 0.44 C ATOM 168 C GLN A 12 2.855 5.256 3.139 1.00 0.35 C ATOM 169 O GLN A 12 4.052 5.305 3.443 1.00 0.37 O ATOM 170 CB GLN A 12 0.912 5.172 4.749 1.00 0.55 C ATOM 171 CG GLN A 12 0.460 5.818 6.040 1.00 0.70 C ATOM 172 CD GLN A 12 1.610 6.448 6.796 1.00 1.45 C ATOM 173 OE1 GLN A 12 2.249 5.807 7.634 1.00 1.98 O ATOM 174 NE2 GLN A 12 1.879 7.712 6.508 1.00 2.14 N ATOM 0 H GLN A 12 -0.050 6.477 3.039 1.00 0.37 H new ATOM 0 HA GLN A 12 2.334 6.776 4.521 1.00 0.44 H new ATOM 0 HB2 GLN A 12 0.035 4.880 4.172 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.459 4.258 4.982 1.00 0.55 H new ATOM 0 HG2 GLN A 12 -0.289 6.579 5.821 1.00 0.70 H new ATOM 0 HG3 GLN A 12 -0.021 5.070 6.670 1.00 0.70 H new ATOM 0 HE21 GLN A 12 1.325 8.205 5.808 1.00 2.14 H new ATOM 0 HE22 GLN A 12 2.641 8.193 6.987 1.00 2.14 H new ATOM 183 N LEU A 13 2.431 4.556 2.110 1.00 0.30 N ATOM 184 CA LEU A 13 3.300 3.661 1.413 1.00 0.30 C ATOM 185 C LEU A 13 4.103 4.421 0.390 1.00 0.24 C ATOM 186 O LEU A 13 5.293 4.181 0.207 1.00 0.29 O ATOM 187 CB LEU A 13 2.483 2.568 0.773 1.00 0.39 C ATOM 188 CG LEU A 13 1.630 1.813 1.769 1.00 0.49 C ATOM 189 CD1 LEU A 13 0.902 0.659 1.107 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.470 1.320 2.930 1.00 0.53 C ATOM 0 H LEU A 13 1.480 4.597 1.742 1.00 0.30 H new ATOM 0 HA LEU A 13 3.999 3.201 2.111 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.840 3.002 0.007 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.151 1.869 0.270 1.00 0.39 H new ATOM 0 HG LEU A 13 0.880 2.503 2.155 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.298 0.136 1.849 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.256 1.042 0.317 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.628 -0.032 0.679 1.00 0.60 H new ATOM 0 HD21 LEU A 13 1.837 0.780 3.634 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.249 0.654 2.559 1.00 0.53 H new ATOM 0 HD23 LEU A 13 2.929 2.171 3.434 1.00 0.53 H new ATOM 202 N MET A 14 3.446 5.349 -0.284 1.00 0.21 N ATOM 203 CA MET A 14 4.115 6.262 -1.151 1.00 0.28 C ATOM 204 C MET A 14 5.090 7.119 -0.358 1.00 0.26 C ATOM 205 O MET A 14 6.070 7.633 -0.888 1.00 0.34 O ATOM 206 CB MET A 14 3.053 7.085 -1.816 1.00 0.38 C ATOM 207 CG MET A 14 2.306 6.348 -2.908 1.00 0.47 C ATOM 208 SD MET A 14 1.452 4.815 -2.439 1.00 1.34 S ATOM 209 CE MET A 14 2.762 3.602 -2.458 1.00 1.48 C ATOM 0 H MET A 14 2.435 5.479 -0.236 1.00 0.21 H new ATOM 0 HA MET A 14 4.706 5.743 -1.906 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.340 7.420 -1.062 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.511 7.978 -2.241 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.569 7.029 -3.332 1.00 0.47 H new ATOM 0 HG3 MET A 14 3.015 6.111 -3.702 1.00 0.47 H new ATOM 0 HE1 MET A 14 2.372 2.651 -2.821 1.00 1.48 H new ATOM 0 HE2 MET A 14 3.562 3.941 -3.115 1.00 1.48 H new ATOM 0 HE3 MET A 14 3.152 3.472 -1.449 1.00 1.48 H new ATOM 219 N ASP A 15 4.799 7.238 0.927 1.00 0.24 N ATOM 220 CA ASP A 15 5.664 7.920 1.888 1.00 0.32 C ATOM 221 C ASP A 15 7.018 7.235 1.998 1.00 0.28 C ATOM 222 O ASP A 15 8.036 7.904 2.192 1.00 0.34 O ATOM 223 CB ASP A 15 4.986 7.966 3.256 1.00 0.40 C ATOM 224 CG ASP A 15 5.862 8.532 4.354 1.00 0.57 C ATOM 225 OD1 ASP A 15 6.184 9.736 4.311 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.243 7.765 5.260 1.00 0.68 O ATOM 0 H ASP A 15 3.947 6.861 1.341 1.00 0.24 H new ATOM 0 HA ASP A 15 5.831 8.937 1.532 1.00 0.32 H new ATOM 0 HB2 ASP A 15 4.079 8.566 3.182 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.679 6.958 3.533 1.00 0.40 H new ATOM 231 N LEU A 16 7.047 5.902 1.881 1.00 0.23 N ATOM 232 CA LEU A 16 8.282 5.193 1.799 1.00 0.25 C ATOM 233 C LEU A 16 9.102 5.617 0.582 1.00 0.21 C ATOM 234 O LEU A 16 10.329 5.499 0.566 1.00 0.27 O ATOM 235 CB LEU A 16 7.938 3.754 1.696 1.00 0.36 C ATOM 236 CG LEU A 16 7.595 3.081 2.987 1.00 0.46 C ATOM 237 CD1 LEU A 16 8.542 3.494 4.100 1.00 1.38 C ATOM 238 CD2 LEU A 16 6.164 3.334 3.361 1.00 1.24 C ATOM 0 H LEU A 16 6.216 5.312 1.843 1.00 0.23 H new ATOM 0 HA LEU A 16 8.891 5.405 2.677 1.00 0.25 H new ATOM 0 HB2 LEU A 16 7.093 3.648 1.015 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.779 3.228 1.244 1.00 0.36 H new ATOM 0 HG LEU A 16 7.716 2.007 2.843 1.00 0.46 H new ATOM 0 HD11 LEU A 16 8.263 2.986 5.023 1.00 1.38 H new ATOM 0 HD12 LEU A 16 9.562 3.221 3.830 1.00 1.38 H new ATOM 0 HD13 LEU A 16 8.482 4.572 4.247 1.00 1.38 H new ATOM 0 HD21 LEU A 16 5.940 2.834 4.303 1.00 1.24 H new ATOM 0 HD22 LEU A 16 6.001 4.406 3.472 1.00 1.24 H new ATOM 0 HD23 LEU A 16 5.510 2.946 2.580 1.00 1.24 H new ATOM 250 N GLY A 17 8.402 6.090 -0.436 1.00 0.20 N ATOM 251 CA GLY A 17 9.039 6.501 -1.674 1.00 0.22 C ATOM 252 C GLY A 17 8.519 5.704 -2.852 1.00 0.18 C ATOM 253 O GLY A 17 9.105 5.710 -3.934 1.00 0.32 O ATOM 0 H GLY A 17 7.388 6.199 -0.428 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.859 7.563 -1.843 1.00 0.22 H new ATOM 0 HA3 GLY A 17 10.118 6.370 -1.591 1.00 0.22 H new ATOM 257 N PHE A 18 7.430 4.991 -2.616 1.00 0.15 N ATOM 258 CA PHE A 18 6.817 4.133 -3.620 1.00 0.14 C ATOM 259 C PHE A 18 5.744 4.836 -4.450 1.00 0.17 C ATOM 260 O PHE A 18 5.265 5.913 -4.098 1.00 0.28 O ATOM 261 CB PHE A 18 6.198 2.965 -2.903 1.00 0.19 C ATOM 262 CG PHE A 18 7.183 2.154 -2.215 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.241 1.540 -2.857 1.00 0.30 C ATOM 264 CD2 PHE A 18 7.022 2.008 -0.910 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.121 0.783 -2.121 1.00 0.39 C ATOM 266 CE2 PHE A 18 7.855 1.280 -0.182 1.00 0.36 C ATOM 267 CZ PHE A 18 8.910 0.660 -0.765 1.00 0.41 C ATOM 0 H PHE A 18 6.943 4.990 -1.720 1.00 0.15 H new ATOM 0 HA PHE A 18 7.595 3.827 -4.320 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.466 3.331 -2.183 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.659 2.346 -3.620 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.375 1.653 -3.923 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.189 2.496 -0.425 1.00 0.28 H new ATOM 0 HE1 PHE A 18 9.960 0.295 -2.595 1.00 0.39 H new ATOM 0 HE2 PHE A 18 7.693 1.180 0.881 1.00 0.36 H new ATOM 0 HZ PHE A 18 9.586 0.069 -0.166 1.00 0.41 H new ATOM 277 N PRO A 19 5.382 4.214 -5.579 1.00 0.16 N ATOM 278 CA PRO A 19 4.293 4.640 -6.458 1.00 0.20 C ATOM 279 C PRO A 19 2.929 4.171 -5.977 1.00 0.19 C ATOM 280 O PRO A 19 2.828 3.252 -5.183 1.00 0.23 O ATOM 281 CB PRO A 19 4.628 3.917 -7.736 1.00 0.28 C ATOM 282 CG PRO A 19 5.065 2.623 -7.235 1.00 0.27 C ATOM 283 CD PRO A 19 5.991 2.975 -6.094 1.00 0.20 C ATOM 0 HA PRO A 19 4.223 5.726 -6.527 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.765 3.830 -8.396 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.411 4.424 -8.300 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.223 2.020 -6.896 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.579 2.048 -8.005 1.00 0.27 H new ATOM 0 HD2 PRO A 19 6.023 2.191 -5.338 1.00 0.20 H new ATOM 0 HD3 PRO A 19 7.015 3.133 -6.433 1.00 0.20 H new ATOM 291 N ARG A 20 1.897 4.738 -6.544 1.00 0.20 N ATOM 292 CA ARG A 20 0.523 4.434 -6.167 1.00 0.18 C ATOM 293 C ARG A 20 0.208 2.963 -6.383 1.00 0.16 C ATOM 294 O ARG A 20 -0.437 2.318 -5.549 1.00 0.15 O ATOM 295 CB ARG A 20 -0.409 5.285 -7.011 1.00 0.21 C ATOM 296 CG ARG A 20 -1.860 4.928 -6.851 1.00 0.25 C ATOM 297 CD ARG A 20 -2.754 5.929 -7.558 1.00 0.40 C ATOM 298 NE ARG A 20 -4.164 5.753 -7.213 1.00 0.63 N ATOM 299 CZ ARG A 20 -5.152 6.504 -7.695 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.889 7.476 -8.561 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.402 6.282 -7.311 1.00 1.25 N ATOM 0 H ARG A 20 1.977 5.431 -7.288 1.00 0.20 H new ATOM 0 HA ARG A 20 0.388 4.654 -5.108 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.270 6.333 -6.746 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.132 5.182 -8.060 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.038 3.931 -7.253 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.114 4.895 -5.792 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.442 6.940 -7.297 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.630 5.826 -8.636 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.406 5.007 -6.561 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.929 7.648 -8.858 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -5.647 8.050 -8.929 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.606 5.536 -6.646 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -7.159 6.857 -7.680 1.00 1.25 H new ATOM 315 N ASP A 21 0.672 2.450 -7.506 1.00 0.19 N ATOM 316 CA ASP A 21 0.497 1.034 -7.840 1.00 0.21 C ATOM 317 C ASP A 21 1.014 0.154 -6.712 1.00 0.19 C ATOM 318 O ASP A 21 0.505 -0.939 -6.480 1.00 0.21 O ATOM 319 CB ASP A 21 1.220 0.667 -9.141 1.00 0.30 C ATOM 320 CG ASP A 21 0.483 1.128 -10.382 1.00 1.14 C ATOM 321 OD1 ASP A 21 -0.394 0.382 -10.865 1.00 1.22 O ATOM 322 OD2 ASP A 21 0.764 2.243 -10.871 1.00 2.00 O ATOM 0 H ASP A 21 1.176 2.988 -8.211 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.571 0.864 -7.979 1.00 0.21 H new ATOM 0 HB2 ASP A 21 2.217 1.109 -9.133 1.00 0.30 H new ATOM 0 HB3 ASP A 21 1.351 -0.414 -9.184 1.00 0.30 H new ATOM 327 N ALA A 22 2.011 0.654 -5.995 1.00 0.19 N ATOM 328 CA ALA A 22 2.618 -0.088 -4.907 1.00 0.19 C ATOM 329 C ALA A 22 1.678 -0.202 -3.709 1.00 0.16 C ATOM 330 O ALA A 22 1.721 -1.199 -2.997 1.00 0.18 O ATOM 331 CB ALA A 22 3.929 0.549 -4.497 1.00 0.22 C ATOM 0 H ALA A 22 2.416 1.577 -6.152 1.00 0.19 H new ATOM 0 HA ALA A 22 2.816 -1.098 -5.266 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.370 -0.021 -3.679 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.612 0.554 -5.346 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.749 1.573 -4.170 1.00 0.22 H new ATOM 337 N VAL A 23 0.824 0.807 -3.486 1.00 0.14 N ATOM 338 CA VAL A 23 -0.174 0.722 -2.434 1.00 0.13 C ATOM 339 C VAL A 23 -1.077 -0.420 -2.760 1.00 0.12 C ATOM 340 O VAL A 23 -1.313 -1.304 -1.958 1.00 0.14 O ATOM 341 CB VAL A 23 -0.997 2.033 -2.267 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.336 1.998 -2.975 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.229 2.313 -0.814 1.00 0.14 C ATOM 0 H VAL A 23 0.811 1.677 -4.018 1.00 0.14 H new ATOM 0 HA VAL A 23 0.335 0.568 -1.482 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.403 2.823 -2.727 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -2.856 2.943 -2.817 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.179 1.844 -4.043 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -2.938 1.181 -2.576 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.805 3.232 -0.708 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.780 1.485 -0.367 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.270 2.426 -0.308 1.00 0.14 H new ATOM 353 N VAL A 24 -1.506 -0.420 -3.985 1.00 0.12 N ATOM 354 CA VAL A 24 -2.439 -1.402 -4.444 1.00 0.13 C ATOM 355 C VAL A 24 -1.848 -2.797 -4.405 1.00 0.15 C ATOM 356 O VAL A 24 -2.442 -3.681 -3.817 1.00 0.19 O ATOM 357 CB VAL A 24 -2.945 -1.060 -5.843 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.671 -2.247 -6.447 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.864 0.146 -5.773 1.00 0.20 C ATOM 0 H VAL A 24 -1.221 0.258 -4.692 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.289 -1.390 -3.762 1.00 0.13 H new ATOM 0 HB VAL A 24 -2.094 -0.820 -6.481 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -4.026 -1.987 -7.444 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -2.989 -3.095 -6.514 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.520 -2.513 -5.818 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.224 0.388 -6.773 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.712 -0.080 -5.127 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.317 0.997 -5.368 1.00 0.20 H new ATOM 369 N LYS A 25 -0.674 -2.992 -4.990 1.00 0.15 N ATOM 370 CA LYS A 25 -0.058 -4.306 -5.008 1.00 0.17 C ATOM 371 C LYS A 25 0.176 -4.793 -3.590 1.00 0.17 C ATOM 372 O LYS A 25 -0.075 -5.952 -3.268 1.00 0.20 O ATOM 373 CB LYS A 25 1.266 -4.276 -5.776 1.00 0.22 C ATOM 374 CG LYS A 25 1.128 -3.776 -7.194 1.00 0.32 C ATOM 375 CD LYS A 25 0.036 -4.520 -7.872 1.00 1.06 C ATOM 376 CE LYS A 25 0.209 -4.560 -9.381 1.00 1.36 C ATOM 377 NZ LYS A 25 0.118 -3.205 -9.979 1.00 2.00 N ATOM 0 H LYS A 25 -0.135 -2.261 -5.454 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.735 -4.994 -5.515 1.00 0.17 H new ATOM 0 HB2 LYS A 25 1.972 -3.640 -5.242 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.690 -5.280 -5.793 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.912 -2.708 -7.196 1.00 0.32 H new ATOM 0 HG3 LYS A 25 2.066 -3.912 -7.733 1.00 0.32 H new ATOM 0 HD2 LYS A 25 0.001 -5.539 -7.486 1.00 1.06 H new ATOM 0 HD3 LYS A 25 -0.920 -4.055 -7.631 1.00 1.06 H new ATOM 0 HE2 LYS A 25 1.175 -5.002 -9.625 1.00 1.36 H new ATOM 0 HE3 LYS A 25 -0.555 -5.203 -9.818 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 0.224 -3.273 -11.011 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 -0.807 -2.787 -9.753 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 0.873 -2.604 -9.593 1.00 2.00 H new ATOM 391 N ALA A 26 0.601 -3.880 -2.732 1.00 0.18 N ATOM 392 CA ALA A 26 0.961 -4.234 -1.368 1.00 0.21 C ATOM 393 C ALA A 26 -0.262 -4.475 -0.516 1.00 0.18 C ATOM 394 O ALA A 26 -0.293 -5.395 0.295 1.00 0.24 O ATOM 395 CB ALA A 26 1.809 -3.159 -0.733 1.00 0.26 C ATOM 0 H ALA A 26 0.705 -2.890 -2.955 1.00 0.18 H new ATOM 0 HA ALA A 26 1.536 -5.158 -1.423 1.00 0.21 H new ATOM 0 HB1 ALA A 26 2.063 -3.451 0.286 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.723 -3.028 -1.312 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.254 -2.221 -0.714 1.00 0.26 H new ATOM 401 N LEU A 27 -1.262 -3.640 -0.681 1.00 0.13 N ATOM 402 CA LEU A 27 -2.471 -3.776 0.086 1.00 0.14 C ATOM 403 C LEU A 27 -3.307 -4.915 -0.444 1.00 0.14 C ATOM 404 O LEU A 27 -4.012 -5.559 0.292 1.00 0.19 O ATOM 405 CB LEU A 27 -3.229 -2.513 0.061 1.00 0.17 C ATOM 406 CG LEU A 27 -2.498 -1.363 0.664 1.00 0.19 C ATOM 407 CD1 LEU A 27 -3.189 -0.154 0.222 1.00 0.75 C ATOM 408 CD2 LEU A 27 -2.480 -1.458 2.166 1.00 0.70 C ATOM 0 H LEU A 27 -1.259 -2.861 -1.340 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.210 -4.002 1.120 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.480 -2.271 -0.972 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.170 -2.654 0.594 1.00 0.17 H new ATOM 0 HG LEU A 27 -1.456 -1.355 0.346 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.691 0.722 0.638 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -3.169 -0.101 -0.866 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -4.223 -0.180 0.565 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -1.940 -0.606 2.578 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -3.503 -1.456 2.543 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -1.984 -2.381 2.466 1.00 0.70 H new ATOM 420 N LYS A 28 -3.258 -5.122 -1.742 1.00 0.13 N ATOM 421 CA LYS A 28 -3.772 -6.365 -2.330 1.00 0.20 C ATOM 422 C LYS A 28 -3.097 -7.573 -1.677 1.00 0.27 C ATOM 423 O LYS A 28 -3.749 -8.577 -1.382 1.00 0.38 O ATOM 424 CB LYS A 28 -3.540 -6.429 -3.854 1.00 0.25 C ATOM 425 CG LYS A 28 -4.482 -5.609 -4.705 1.00 0.34 C ATOM 426 CD LYS A 28 -5.867 -6.116 -4.530 1.00 1.34 C ATOM 427 CE LYS A 28 -6.092 -7.430 -5.257 1.00 1.74 C ATOM 428 NZ LYS A 28 -7.480 -7.930 -5.076 1.00 2.53 N ATOM 0 H LYS A 28 -2.873 -4.459 -2.415 1.00 0.13 H new ATOM 0 HA LYS A 28 -4.846 -6.383 -2.147 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.520 -6.103 -4.060 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.612 -7.470 -4.169 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -4.428 -4.559 -4.419 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -4.190 -5.670 -5.753 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -6.071 -6.251 -3.468 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -6.574 -5.373 -4.899 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -5.889 -7.297 -6.320 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -5.386 -8.175 -4.889 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -7.595 -8.829 -5.587 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -7.665 -8.081 -4.064 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -8.153 -7.231 -5.450 1.00 2.53 H new ATOM 442 N GLN A 29 -1.786 -7.463 -1.451 1.00 0.30 N ATOM 443 CA GLN A 29 -1.017 -8.501 -0.800 1.00 0.48 C ATOM 444 C GLN A 29 -1.490 -8.725 0.634 1.00 0.37 C ATOM 445 O GLN A 29 -1.434 -9.839 1.158 1.00 0.49 O ATOM 446 CB GLN A 29 0.441 -8.060 -0.792 1.00 0.75 C ATOM 447 CG GLN A 29 1.347 -8.901 -1.644 1.00 0.84 C ATOM 448 CD GLN A 29 2.054 -8.134 -2.748 1.00 0.77 C ATOM 449 OE1 GLN A 29 2.261 -8.658 -3.844 1.00 1.50 O ATOM 450 NE2 GLN A 29 2.497 -6.920 -2.451 1.00 0.55 N ATOM 0 H GLN A 29 -1.236 -6.647 -1.718 1.00 0.30 H new ATOM 0 HA GLN A 29 -1.143 -9.440 -1.340 1.00 0.48 H new ATOM 0 HB2 GLN A 29 0.497 -7.026 -1.133 1.00 0.75 H new ATOM 0 HB3 GLN A 29 0.808 -8.077 0.234 1.00 0.75 H new ATOM 0 HG2 GLN A 29 2.096 -9.369 -1.005 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.763 -9.705 -2.092 1.00 0.84 H new ATOM 0 HE21 GLN A 29 2.306 -6.518 -1.533 1.00 0.55 H new ATOM 0 HE22 GLN A 29 3.028 -6.388 -3.140 1.00 0.55 H new ATOM 459 N THR A 30 -1.953 -7.655 1.257 1.00 0.26 N ATOM 460 CA THR A 30 -2.218 -7.644 2.675 1.00 0.27 C ATOM 461 C THR A 30 -3.693 -7.436 3.010 1.00 0.23 C ATOM 462 O THR A 30 -4.077 -7.351 4.177 1.00 0.31 O ATOM 463 CB THR A 30 -1.409 -6.511 3.281 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.670 -5.299 2.567 1.00 0.27 O ATOM 465 CG2 THR A 30 0.074 -6.829 3.227 1.00 0.33 C ATOM 0 H THR A 30 -2.154 -6.771 0.789 1.00 0.26 H new ATOM 0 HA THR A 30 -1.940 -8.617 3.080 1.00 0.27 H new ATOM 0 HB THR A 30 -1.702 -6.390 4.324 1.00 0.28 H new ATOM 0 HG1 THR A 30 -0.970 -5.158 1.896 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.639 -6.006 3.665 1.00 0.33 H new ATOM 0 HG22 THR A 30 0.271 -7.743 3.787 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.379 -6.966 2.190 1.00 0.33 H new ATOM 473 N ASN A 31 -4.502 -7.360 1.968 1.00 0.19 N ATOM 474 CA ASN A 31 -5.913 -7.006 2.073 1.00 0.19 C ATOM 475 C ASN A 31 -6.122 -5.672 2.796 1.00 0.20 C ATOM 476 O ASN A 31 -6.870 -5.602 3.770 1.00 0.28 O ATOM 477 CB ASN A 31 -6.720 -8.116 2.756 1.00 0.26 C ATOM 478 CG ASN A 31 -6.933 -9.320 1.859 1.00 0.68 C ATOM 479 OD1 ASN A 31 -7.880 -9.366 1.076 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.064 -10.311 1.978 1.00 1.15 N ATOM 0 H ASN A 31 -4.197 -7.544 1.012 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.280 -6.890 1.053 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.203 -8.430 3.663 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -7.688 -7.720 3.062 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.167 -11.151 1.408 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -5.291 -10.235 2.639 1.00 1.15 H new ATOM 487 N GLY A 32 -5.470 -4.609 2.316 1.00 0.17 N ATOM 488 CA GLY A 32 -5.789 -3.290 2.796 1.00 0.21 C ATOM 489 C GLY A 32 -4.990 -2.780 4.004 1.00 0.21 C ATOM 490 O GLY A 32 -5.029 -1.579 4.266 1.00 0.33 O ATOM 0 H GLY A 32 -4.735 -4.648 1.610 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.649 -2.587 1.975 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.847 -3.270 3.056 1.00 0.21 H new ATOM 494 N ASN A 33 -4.278 -3.625 4.772 1.00 0.19 N ATOM 495 CA ASN A 33 -3.602 -3.109 5.943 1.00 0.23 C ATOM 496 C ASN A 33 -2.187 -2.617 5.606 1.00 0.21 C ATOM 497 O ASN A 33 -1.330 -3.360 5.131 1.00 0.30 O ATOM 498 CB ASN A 33 -3.686 -4.121 7.096 1.00 0.28 C ATOM 499 CG ASN A 33 -2.799 -5.348 7.014 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.514 -5.977 8.032 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.327 -5.679 5.844 1.00 0.38 N ATOM 0 H ASN A 33 -4.166 -4.624 4.602 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.116 -2.216 6.300 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.451 -3.597 8.022 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.720 -4.457 7.174 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.702 -6.480 5.754 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.583 -5.137 5.019 1.00 0.38 H new ATOM 508 N ALA A 34 -1.981 -1.323 5.832 1.00 0.20 N ATOM 509 CA ALA A 34 -0.867 -0.585 5.240 1.00 0.25 C ATOM 510 C ALA A 34 0.498 -0.929 5.803 1.00 0.23 C ATOM 511 O ALA A 34 1.472 -0.965 5.056 1.00 0.35 O ATOM 512 CB ALA A 34 -1.107 0.910 5.356 1.00 0.38 C ATOM 0 H ALA A 34 -2.581 -0.755 6.431 1.00 0.20 H new ATOM 0 HA ALA A 34 -0.843 -0.895 4.195 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.270 1.448 4.911 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -2.026 1.173 4.833 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.197 1.184 6.407 1.00 0.38 H new ATOM 518 N GLU A 35 0.602 -1.168 7.095 1.00 0.24 N ATOM 519 CA GLU A 35 1.863 -1.411 7.692 1.00 0.26 C ATOM 520 C GLU A 35 2.436 -2.713 7.215 1.00 0.20 C ATOM 521 O GLU A 35 3.620 -2.848 6.879 1.00 0.19 O ATOM 522 CB GLU A 35 1.700 -1.365 9.186 1.00 0.39 C ATOM 523 CG GLU A 35 1.982 -0.015 9.753 1.00 0.69 C ATOM 524 CD GLU A 35 3.456 0.279 9.907 1.00 1.48 C ATOM 525 OE1 GLU A 35 4.193 0.158 8.906 1.00 1.82 O ATOM 526 OE2 GLU A 35 3.886 0.646 11.017 1.00 2.04 O ATOM 0 H GLU A 35 -0.188 -1.195 7.740 1.00 0.24 H new ATOM 0 HA GLU A 35 2.576 -0.641 7.398 1.00 0.26 H new ATOM 0 HB2 GLU A 35 0.683 -1.659 9.446 1.00 0.39 H new ATOM 0 HB3 GLU A 35 2.369 -2.094 9.643 1.00 0.39 H new ATOM 0 HG2 GLU A 35 1.534 0.742 9.109 1.00 0.69 H new ATOM 0 HG3 GLU A 35 1.499 0.069 10.727 1.00 0.69 H new ATOM 533 N PHE A 36 1.548 -3.646 7.146 1.00 0.19 N ATOM 534 CA PHE A 36 1.810 -4.934 6.577 1.00 0.21 C ATOM 535 C PHE A 36 2.106 -4.802 5.101 1.00 0.21 C ATOM 536 O PHE A 36 2.899 -5.559 4.535 1.00 0.30 O ATOM 537 CB PHE A 36 0.587 -5.803 6.828 1.00 0.26 C ATOM 538 CG PHE A 36 0.633 -6.429 8.180 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.762 -5.620 9.283 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.567 -7.798 8.361 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.826 -6.130 10.529 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.628 -8.336 9.634 1.00 0.56 C ATOM 543 CZ PHE A 36 0.759 -7.495 10.727 1.00 0.57 C ATOM 0 H PHE A 36 0.594 -3.536 7.491 1.00 0.19 H new ATOM 0 HA PHE A 36 2.685 -5.394 7.036 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.316 -5.199 6.736 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.529 -6.581 6.067 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.813 -4.550 9.148 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.467 -8.450 7.506 1.00 0.45 H new ATOM 0 HE1 PHE A 36 0.930 -5.468 11.376 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.574 -9.405 9.775 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.808 -7.903 11.726 1.00 0.57 H new ATOM 553 N ALA A 37 1.489 -3.809 4.492 1.00 0.27 N ATOM 554 CA ALA A 37 1.615 -3.608 3.065 1.00 0.40 C ATOM 555 C ALA A 37 2.996 -3.115 2.736 1.00 0.29 C ATOM 556 O ALA A 37 3.644 -3.621 1.840 1.00 0.28 O ATOM 557 CB ALA A 37 0.571 -2.637 2.564 1.00 0.64 C ATOM 0 H ALA A 37 0.895 -3.128 4.965 1.00 0.27 H new ATOM 0 HA ALA A 37 1.453 -4.563 2.564 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.686 -2.502 1.489 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.423 -3.030 2.776 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.696 -1.677 3.066 1.00 0.64 H new ATOM 563 N ALA A 38 3.427 -2.125 3.486 1.00 0.29 N ATOM 564 CA ALA A 38 4.733 -1.531 3.328 1.00 0.29 C ATOM 565 C ALA A 38 5.799 -2.579 3.441 1.00 0.19 C ATOM 566 O ALA A 38 6.667 -2.677 2.594 1.00 0.19 O ATOM 567 CB ALA A 38 4.964 -0.459 4.366 1.00 0.40 C ATOM 0 H ALA A 38 2.872 -1.706 4.232 1.00 0.29 H new ATOM 0 HA ALA A 38 4.779 -1.076 2.338 1.00 0.29 H new ATOM 0 HB1 ALA A 38 5.954 -0.026 4.227 1.00 0.40 H new ATOM 0 HB2 ALA A 38 4.209 0.320 4.259 1.00 0.40 H new ATOM 0 HB3 ALA A 38 4.896 -0.896 5.362 1.00 0.40 H new ATOM 573 N SER A 39 5.661 -3.428 4.439 1.00 0.17 N ATOM 574 CA SER A 39 6.698 -4.375 4.770 1.00 0.25 C ATOM 575 C SER A 39 6.770 -5.390 3.662 1.00 0.29 C ATOM 576 O SER A 39 7.812 -5.983 3.386 1.00 0.38 O ATOM 577 CB SER A 39 6.374 -5.046 6.105 1.00 0.34 C ATOM 578 OG SER A 39 6.223 -4.079 7.133 1.00 0.38 O ATOM 0 H SER A 39 4.835 -3.479 5.036 1.00 0.17 H new ATOM 0 HA SER A 39 7.662 -3.876 4.871 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.458 -5.629 6.011 1.00 0.34 H new ATOM 0 HB3 SER A 39 7.170 -5.743 6.369 1.00 0.34 H new ATOM 0 HG SER A 39 5.344 -3.654 7.055 1.00 0.38 H new ATOM 584 N LEU A 40 5.637 -5.549 3.011 1.00 0.29 N ATOM 585 CA LEU A 40 5.508 -6.457 1.922 1.00 0.39 C ATOM 586 C LEU A 40 6.001 -5.812 0.644 1.00 0.40 C ATOM 587 O LEU A 40 6.845 -6.384 -0.034 1.00 0.56 O ATOM 588 CB LEU A 40 4.046 -6.850 1.830 1.00 0.45 C ATOM 589 CG LEU A 40 3.727 -8.214 1.191 1.00 0.48 C ATOM 590 CD1 LEU A 40 4.430 -8.403 -0.145 1.00 0.84 C ATOM 591 CD2 LEU A 40 4.098 -9.339 2.148 1.00 1.12 C ATOM 0 H LEU A 40 4.781 -5.042 3.235 1.00 0.29 H new ATOM 0 HA LEU A 40 6.115 -7.349 2.077 1.00 0.39 H new ATOM 0 HB2 LEU A 40 3.629 -6.842 2.837 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.523 -6.080 1.263 1.00 0.45 H new ATOM 0 HG LEU A 40 2.655 -8.241 0.997 1.00 0.48 H new ATOM 0 HD11 LEU A 40 4.174 -9.380 -0.556 1.00 0.84 H new ATOM 0 HD12 LEU A 40 4.112 -7.623 -0.837 1.00 0.84 H new ATOM 0 HD13 LEU A 40 5.509 -8.342 -0.000 1.00 0.84 H new ATOM 0 HD21 LEU A 40 3.869 -10.300 1.687 1.00 1.12 H new ATOM 0 HD22 LEU A 40 5.164 -9.289 2.372 1.00 1.12 H new ATOM 0 HD23 LEU A 40 3.528 -9.234 3.071 1.00 1.12 H new ATOM 603 N LEU A 41 5.538 -4.598 0.343 1.00 0.29 N ATOM 604 CA LEU A 41 5.842 -3.985 -0.909 1.00 0.30 C ATOM 605 C LEU A 41 7.312 -3.618 -0.931 1.00 0.28 C ATOM 606 O LEU A 41 7.913 -3.413 -1.984 1.00 0.34 O ATOM 607 CB LEU A 41 4.924 -2.847 -1.156 1.00 0.31 C ATOM 608 CG LEU A 41 5.401 -1.548 -0.676 1.00 0.26 C ATOM 609 CD1 LEU A 41 5.510 -0.693 -1.870 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.431 -1.010 0.304 1.00 0.43 C ATOM 0 H LEU A 41 4.953 -4.036 0.962 1.00 0.29 H new ATOM 0 HA LEU A 41 5.678 -4.675 -1.737 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.739 -2.775 -2.228 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.967 -3.063 -0.682 1.00 0.31 H new ATOM 0 HG LEU A 41 6.364 -1.609 -0.170 1.00 0.26 H new ATOM 0 HD11 LEU A 41 5.863 0.296 -1.578 1.00 0.65 H new ATOM 0 HD12 LEU A 41 6.215 -1.137 -2.573 1.00 0.65 H new ATOM 0 HD13 LEU A 41 4.533 -0.604 -2.344 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.779 -0.043 0.667 1.00 0.43 H new ATOM 0 HD22 LEU A 41 3.459 -0.890 -0.174 1.00 0.43 H new ATOM 0 HD23 LEU A 41 4.340 -1.700 1.143 1.00 0.43 H new ATOM 622 N PHE A 42 7.850 -3.479 0.280 1.00 0.25 N ATOM 623 CA PHE A 42 9.265 -3.278 0.517 1.00 0.27 C ATOM 624 C PHE A 42 10.105 -4.283 -0.266 1.00 0.34 C ATOM 625 O PHE A 42 11.312 -4.098 -0.425 1.00 0.41 O ATOM 626 CB PHE A 42 9.577 -3.423 1.998 1.00 0.22 C ATOM 627 CG PHE A 42 9.980 -2.140 2.582 1.00 0.20 C ATOM 628 CD1 PHE A 42 9.009 -1.224 2.777 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.291 -1.829 2.892 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.293 0.001 3.274 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.604 -0.587 3.407 1.00 0.31 C ATOM 632 CZ PHE A 42 10.594 0.338 3.598 1.00 0.32 C ATOM 0 H PHE A 42 7.297 -3.505 1.136 1.00 0.25 H new ATOM 0 HA PHE A 42 9.514 -2.271 0.182 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.700 -3.805 2.522 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.374 -4.154 2.135 1.00 0.22 H new ATOM 0 HD1 PHE A 42 7.987 -1.473 2.532 1.00 0.20 H new ATOM 0 HD2 PHE A 42 12.071 -2.558 2.731 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.500 0.720 3.419 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.625 -0.341 3.658 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.820 1.316 3.997 1.00 0.32 H new