USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 291 hydrogens (3 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 26 GLN : amide:sc= 0.556 K(o=2.3,f=-15!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -176:sc= 0.0582 (180deg=0.196) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -176:sc= 1.71 (180deg=0.869) USER MOD Single : A 2 SER OG : rot 180:sc= 0.512 USER MOD Single : A 7 THR OG1 : rot -79:sc= 0.783 USER MOD Single : A 8 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 170:sc= 0.923 USER MOD Single : A 18 SER OG : rot 85:sc= 1.04 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.19 K(o=-1.2,f=-5.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 32 LYS NZ :NH3+ 144:sc= 2.1 (180deg=0.138) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.441 5.042 -4.641 1.00 0.00 C HETATM 2 O ACE A 0 6.500 5.007 -5.433 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.789 5.608 -5.070 1.00 0.00 C HETATM 0 H1 ACE A 0 9.045 6.458 -4.437 1.00 0.00 H new HETATM 0 H2 ACE A 0 9.555 4.839 -4.971 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.733 5.933 -6.109 1.00 0.00 H new ATOM 7 N LEU A 1 7.351 4.602 -3.381 1.00 0.00 N ATOM 8 CA LEU A 1 6.132 4.040 -2.822 1.00 0.00 C ATOM 9 C LEU A 1 5.089 5.142 -2.656 1.00 0.00 C ATOM 10 O LEU A 1 5.278 6.059 -1.860 1.00 0.00 O ATOM 11 CB LEU A 1 6.446 3.343 -1.487 1.00 0.00 C ATOM 12 CG LEU A 1 5.269 2.604 -0.817 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.341 3.514 -0.002 1.00 0.00 C ATOM 14 CD2 LEU A 1 4.453 1.774 -1.813 1.00 0.00 C ATOM 0 H LEU A 1 8.130 4.629 -2.723 1.00 0.00 H new ATOM 0 HA LEU A 1 5.721 3.291 -3.499 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.251 2.627 -1.654 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.824 4.091 -0.790 1.00 0.00 H new ATOM 0 HG LEU A 1 5.748 1.926 -0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.540 2.918 0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.910 3.997 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.912 4.275 -0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.638 1.275 -1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.043 2.428 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.097 1.027 -2.277 1.00 0.00 H new ATOM 26 N SER A 2 3.978 5.022 -3.392 1.00 0.00 N ATOM 27 CA SER A 2 2.789 5.842 -3.226 1.00 0.00 C ATOM 28 C SER A 2 1.723 5.034 -2.486 1.00 0.00 C ATOM 29 O SER A 2 1.695 3.807 -2.576 1.00 0.00 O ATOM 30 CB SER A 2 2.275 6.279 -4.603 1.00 0.00 C ATOM 31 OG SER A 2 1.939 5.155 -5.390 1.00 0.00 O ATOM 0 H SER A 2 3.886 4.331 -4.137 1.00 0.00 H new ATOM 0 HA SER A 2 3.026 6.732 -2.644 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.402 6.920 -4.484 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.037 6.870 -5.111 1.00 0.00 H new ATOM 0 HG SER A 2 1.612 5.454 -6.264 1.00 0.00 H new ATOM 37 N ILE A 3 0.813 5.725 -1.787 1.00 0.00 N ATOM 38 CA ILE A 3 -0.370 5.123 -1.196 1.00 0.00 C ATOM 39 C ILE A 3 -1.150 4.365 -2.280 1.00 0.00 C ATOM 40 O ILE A 3 -1.700 3.299 -2.009 1.00 0.00 O ATOM 41 CB ILE A 3 -1.194 6.231 -0.493 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.035 6.013 1.017 1.00 0.00 C ATOM 43 CG2 ILE A 3 -2.684 6.232 -0.878 1.00 0.00 C ATOM 44 CD1 ILE A 3 -1.791 7.020 1.888 1.00 0.00 C ATOM 0 H ILE A 3 0.886 6.728 -1.619 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.109 4.388 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.816 7.203 -0.811 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.378 5.008 1.264 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.025 6.058 1.268 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.196 7.034 -0.347 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.782 6.387 -1.952 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.130 5.275 -0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.622 6.790 2.940 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.433 8.027 1.674 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.857 6.961 1.671 1.00 0.00 H new ATOM 56 N GLU A 4 -1.151 4.895 -3.513 1.00 0.00 N ATOM 57 CA GLU A 4 -1.814 4.296 -4.657 1.00 0.00 C ATOM 58 C GLU A 4 -1.216 2.929 -4.983 1.00 0.00 C ATOM 59 O GLU A 4 -1.964 1.969 -5.143 1.00 0.00 O ATOM 60 CB GLU A 4 -1.742 5.247 -5.859 1.00 0.00 C ATOM 61 CG GLU A 4 -2.836 4.918 -6.882 1.00 0.00 C ATOM 62 CD GLU A 4 -2.801 5.837 -8.103 1.00 0.00 C ATOM 63 OE1 GLU A 4 -1.982 6.752 -8.162 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.717 5.559 -9.073 1.00 0.00 O ATOM 0 H GLU A 4 -0.678 5.771 -3.736 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.864 4.135 -4.412 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.853 6.277 -5.520 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.762 5.170 -6.331 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.723 3.884 -7.208 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.811 4.996 -6.402 1.00 0.00 H new ATOM 72 N ASP A 5 0.116 2.815 -5.051 1.00 0.00 N ATOM 73 CA ASP A 5 0.778 1.526 -5.221 1.00 0.00 C ATOM 74 C ASP A 5 0.416 0.583 -4.070 1.00 0.00 C ATOM 75 O ASP A 5 0.072 -0.573 -4.307 1.00 0.00 O ATOM 76 CB ASP A 5 2.296 1.718 -5.316 1.00 0.00 C ATOM 77 CG ASP A 5 3.022 0.378 -5.414 1.00 0.00 C ATOM 78 OD1 ASP A 5 3.483 -0.136 -4.397 1.00 0.00 O ATOM 79 OD2 ASP A 5 3.106 -0.166 -6.660 1.00 0.00 O ATOM 0 H ASP A 5 0.755 3.608 -4.990 1.00 0.00 H new ATOM 0 HA ASP A 5 0.432 1.073 -6.150 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.533 2.327 -6.188 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.651 2.263 -4.441 1.00 0.00 H new ATOM 85 N PHE A 6 0.485 1.085 -2.830 1.00 0.00 N ATOM 86 CA PHE A 6 0.241 0.306 -1.620 1.00 0.00 C ATOM 87 C PHE A 6 -1.145 -0.355 -1.616 1.00 0.00 C ATOM 88 O PHE A 6 -1.306 -1.413 -1.014 1.00 0.00 O ATOM 89 CB PHE A 6 0.457 1.192 -0.382 1.00 0.00 C ATOM 90 CG PHE A 6 0.810 0.452 0.898 1.00 0.00 C ATOM 91 CD1 PHE A 6 2.008 -0.285 0.967 1.00 0.00 C ATOM 92 CD2 PHE A 6 -0.025 0.526 2.031 1.00 0.00 C ATOM 93 CE1 PHE A 6 2.396 -0.900 2.169 1.00 0.00 C ATOM 94 CE2 PHE A 6 0.367 -0.085 3.237 1.00 0.00 C ATOM 95 CZ PHE A 6 1.572 -0.808 3.302 1.00 0.00 C ATOM 0 H PHE A 6 0.716 2.060 -2.642 1.00 0.00 H new ATOM 0 HA PHE A 6 0.959 -0.514 -1.594 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.253 1.904 -0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.450 1.771 -0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.632 -0.378 0.091 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.967 1.052 1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.328 -1.443 2.221 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.258 0.001 4.113 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.863 -1.292 4.223 1.00 0.00 H new ATOM 105 N THR A 7 -2.133 0.252 -2.293 1.00 0.00 N ATOM 106 CA THR A 7 -3.484 -0.258 -2.429 1.00 0.00 C ATOM 107 C THR A 7 -3.686 -1.071 -3.708 1.00 0.00 C ATOM 108 O THR A 7 -4.283 -2.141 -3.650 1.00 0.00 O ATOM 109 CB THR A 7 -4.452 0.930 -2.407 1.00 0.00 C ATOM 110 OG1 THR A 7 -3.988 2.013 -3.187 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.671 1.407 -0.975 1.00 0.00 C ATOM 0 H THR A 7 -1.996 1.142 -2.773 1.00 0.00 H new ATOM 0 HA THR A 7 -3.675 -0.937 -1.598 1.00 0.00 H new ATOM 0 HB THR A 7 -5.391 0.580 -2.836 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.308 2.509 -2.686 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.361 2.251 -0.974 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.091 0.595 -0.381 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.718 1.716 -0.545 1.00 0.00 H new ATOM 119 N GLN A 8 -3.257 -0.554 -4.864 1.00 0.00 N ATOM 120 CA GLN A 8 -3.578 -1.120 -6.168 1.00 0.00 C ATOM 121 C GLN A 8 -2.712 -2.339 -6.486 1.00 0.00 C ATOM 122 O GLN A 8 -3.225 -3.333 -6.995 1.00 0.00 O ATOM 123 CB GLN A 8 -3.442 -0.054 -7.264 1.00 0.00 C ATOM 124 CG GLN A 8 -4.419 1.122 -7.102 1.00 0.00 C ATOM 125 CD GLN A 8 -5.879 0.679 -7.148 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.438 0.482 -8.223 1.00 0.00 O ATOM 127 NE2 GLN A 8 -6.504 0.525 -5.978 1.00 0.00 N ATOM 0 H GLN A 8 -2.671 0.279 -4.916 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.614 -1.458 -6.136 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.422 0.329 -7.262 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.606 -0.520 -8.235 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.225 1.624 -6.154 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.239 1.851 -7.892 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.004 0.699 -5.106 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.481 0.234 -5.956 1.00 0.00 H new ATOM 136 N ALA A 9 -1.413 -2.285 -6.165 1.00 0.00 N ATOM 137 CA ALA A 9 -0.483 -3.387 -6.395 1.00 0.00 C ATOM 138 C ALA A 9 -0.539 -4.351 -5.210 1.00 0.00 C ATOM 139 O ALA A 9 0.497 -4.850 -4.773 1.00 0.00 O ATOM 140 CB ALA A 9 0.938 -2.831 -6.585 1.00 0.00 C ATOM 0 H ALA A 9 -0.979 -1.468 -5.736 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.763 -3.929 -7.298 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.631 -3.655 -6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.954 -2.159 -7.443 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.238 -2.285 -5.690 1.00 0.00 H new ATOM 146 N PHE A 10 -1.739 -4.611 -4.674 1.00 0.00 N ATOM 147 CA PHE A 10 -1.885 -5.315 -3.412 1.00 0.00 C ATOM 148 C PHE A 10 -3.320 -5.796 -3.232 1.00 0.00 C ATOM 149 O PHE A 10 -3.545 -6.943 -2.852 1.00 0.00 O ATOM 150 CB PHE A 10 -1.491 -4.345 -2.286 1.00 0.00 C ATOM 151 CG PHE A 10 -0.175 -4.709 -1.642 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.074 -5.860 -0.843 1.00 0.00 C ATOM 153 CD2 PHE A 10 0.965 -3.925 -1.895 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.185 -6.296 -0.399 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.218 -4.346 -1.428 1.00 0.00 C ATOM 156 CZ PHE A 10 2.336 -5.556 -0.725 1.00 0.00 C ATOM 0 H PHE A 10 -2.622 -4.339 -5.105 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.242 -6.195 -3.392 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.427 -3.334 -2.688 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.273 -4.338 -1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.963 -6.409 -0.571 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.875 -3.001 -2.447 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.269 -7.197 0.191 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.093 -3.739 -1.609 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.311 -5.919 -0.435 1.00 0.00 H new ATOM 166 N GLY A 11 -4.281 -4.904 -3.483 1.00 0.00 N ATOM 167 CA GLY A 11 -5.697 -5.180 -3.312 1.00 0.00 C ATOM 168 C GLY A 11 -6.128 -5.125 -1.844 1.00 0.00 C ATOM 169 O GLY A 11 -7.085 -5.805 -1.478 1.00 0.00 O ATOM 0 H GLY A 11 -4.088 -3.959 -3.815 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.277 -4.457 -3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.924 -6.166 -3.718 1.00 0.00 H new ATOM 173 N MET A 12 -5.435 -4.339 -1.006 1.00 0.00 N ATOM 174 CA MET A 12 -5.806 -4.137 0.392 1.00 0.00 C ATOM 175 C MET A 12 -5.609 -2.680 0.815 1.00 0.00 C ATOM 176 O MET A 12 -4.667 -2.023 0.379 1.00 0.00 O ATOM 177 CB MET A 12 -5.053 -5.103 1.321 1.00 0.00 C ATOM 178 CG MET A 12 -3.524 -4.976 1.278 1.00 0.00 C ATOM 179 SD MET A 12 -2.619 -5.980 2.491 1.00 0.00 S ATOM 180 CE MET A 12 -2.820 -7.645 1.806 1.00 0.00 C ATOM 0 H MET A 12 -4.599 -3.826 -1.286 1.00 0.00 H new ATOM 0 HA MET A 12 -6.868 -4.363 0.485 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.389 -4.936 2.345 1.00 0.00 H new ATOM 0 HB3 MET A 12 -5.326 -6.125 1.058 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.183 -5.249 0.280 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.260 -3.929 1.430 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.314 -8.366 2.448 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.881 -7.890 1.750 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.386 -7.682 0.807 1.00 0.00 H new ATOM 190 N THR A 13 -6.505 -2.197 1.685 1.00 0.00 N ATOM 191 CA THR A 13 -6.439 -0.879 2.309 1.00 0.00 C ATOM 192 C THR A 13 -5.116 -0.687 3.043 1.00 0.00 C ATOM 193 O THR A 13 -4.555 -1.660 3.546 1.00 0.00 O ATOM 194 CB THR A 13 -7.586 -0.722 3.333 1.00 0.00 C ATOM 195 OG1 THR A 13 -7.444 0.425 4.133 1.00 0.00 O ATOM 196 CG2 THR A 13 -7.760 -1.969 4.206 1.00 0.00 C ATOM 0 H THR A 13 -7.320 -2.734 1.980 1.00 0.00 H new ATOM 0 HA THR A 13 -6.527 -0.134 1.519 1.00 0.00 H new ATOM 0 HB THR A 13 -8.493 -0.598 2.741 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.265 0.568 4.648 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.578 -1.810 4.909 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.987 -2.827 3.574 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.839 -2.159 4.757 1.00 0.00 H new ATOM 204 N PRO A 14 -4.633 0.560 3.182 1.00 0.00 N ATOM 205 CA PRO A 14 -3.533 0.837 4.076 1.00 0.00 C ATOM 206 C PRO A 14 -3.916 0.462 5.511 1.00 0.00 C ATOM 207 O PRO A 14 -3.022 0.245 6.320 1.00 0.00 O ATOM 208 CB PRO A 14 -3.253 2.341 3.962 1.00 0.00 C ATOM 209 CG PRO A 14 -3.894 2.731 2.633 1.00 0.00 C ATOM 210 CD PRO A 14 -5.100 1.798 2.576 1.00 0.00 C ATOM 0 HA PRO A 14 -2.648 0.256 3.816 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.690 2.893 4.794 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.183 2.550 3.967 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.189 3.780 2.615 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.218 2.575 1.793 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.948 2.212 3.122 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.429 1.638 1.549 1.00 0.00 H new ATOM 218 N ALA A 15 -5.218 0.388 5.845 1.00 0.00 N ATOM 219 CA ALA A 15 -5.647 0.230 7.229 1.00 0.00 C ATOM 220 C ALA A 15 -5.367 -1.193 7.709 1.00 0.00 C ATOM 221 O ALA A 15 -4.587 -1.395 8.637 1.00 0.00 O ATOM 222 CB ALA A 15 -7.126 0.601 7.375 1.00 0.00 C ATOM 0 H ALA A 15 -5.982 0.436 5.171 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.076 0.910 7.861 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.431 0.478 8.414 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.272 1.638 7.074 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.729 -0.049 6.740 1.00 0.00 H new ATOM 228 N ALA A 16 -5.988 -2.177 7.048 1.00 0.00 N ATOM 229 CA ALA A 16 -5.764 -3.590 7.333 1.00 0.00 C ATOM 230 C ALA A 16 -4.290 -3.960 7.154 1.00 0.00 C ATOM 231 O ALA A 16 -3.750 -4.737 7.938 1.00 0.00 O ATOM 232 CB ALA A 16 -6.649 -4.464 6.441 1.00 0.00 C ATOM 0 H ALA A 16 -6.661 -2.010 6.300 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.033 -3.771 8.374 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.469 -5.515 6.667 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.697 -4.228 6.625 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.412 -4.273 5.394 1.00 0.00 H new ATOM 238 N PHE A 17 -3.638 -3.396 6.131 1.00 0.00 N ATOM 239 CA PHE A 17 -2.236 -3.654 5.849 1.00 0.00 C ATOM 240 C PHE A 17 -1.360 -3.142 7.010 1.00 0.00 C ATOM 241 O PHE A 17 -0.489 -3.862 7.490 1.00 0.00 O ATOM 242 CB PHE A 17 -1.889 -3.029 4.486 1.00 0.00 C ATOM 243 CG PHE A 17 -0.650 -3.522 3.756 1.00 0.00 C ATOM 244 CD1 PHE A 17 0.268 -4.389 4.370 1.00 0.00 C ATOM 245 CD2 PHE A 17 -0.427 -3.125 2.422 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.456 -4.733 3.715 1.00 0.00 C ATOM 247 CE2 PHE A 17 0.730 -3.544 1.738 1.00 0.00 C ATOM 248 CZ PHE A 17 1.685 -4.343 2.393 1.00 0.00 C ATOM 0 H PHE A 17 -4.076 -2.747 5.478 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.036 -4.723 5.777 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.744 -3.178 3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.782 -1.954 4.632 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.057 -4.791 5.350 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.148 -2.496 1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.206 -5.308 4.238 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.885 -3.252 0.710 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.584 -4.651 1.880 1.00 0.00 H new ATOM 258 N SER A 18 -1.628 -1.925 7.499 1.00 0.00 N ATOM 259 CA SER A 18 -0.901 -1.293 8.600 1.00 0.00 C ATOM 260 C SER A 18 -0.988 -2.096 9.896 1.00 0.00 C ATOM 261 O SER A 18 -0.066 -2.026 10.709 1.00 0.00 O ATOM 262 CB SER A 18 -1.365 0.147 8.842 1.00 0.00 C ATOM 263 OG SER A 18 -0.884 0.990 7.817 1.00 0.00 O ATOM 0 H SER A 18 -2.377 -1.340 7.128 1.00 0.00 H new ATOM 0 HA SER A 18 0.144 -1.271 8.290 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.454 0.186 8.875 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.004 0.496 9.810 1.00 0.00 H new ATOM 0 HG SER A 18 -1.498 0.960 7.054 1.00 0.00 H new ATOM 269 N ALA A 19 -2.079 -2.848 10.088 1.00 0.00 N ATOM 270 CA ALA A 19 -2.298 -3.654 11.278 1.00 0.00 C ATOM 271 C ALA A 19 -1.235 -4.743 11.465 1.00 0.00 C ATOM 272 O ALA A 19 -1.033 -5.187 12.594 1.00 0.00 O ATOM 273 CB ALA A 19 -3.700 -4.269 11.242 1.00 0.00 C ATOM 0 H ALA A 19 -2.838 -2.909 9.409 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.213 -2.989 12.137 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.856 -4.871 12.137 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.445 -3.474 11.205 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.798 -4.900 10.358 1.00 0.00 H new ATOM 279 N LEU A 20 -0.551 -5.178 10.394 1.00 0.00 N ATOM 280 CA LEU A 20 0.493 -6.198 10.541 1.00 0.00 C ATOM 281 C LEU A 20 1.720 -5.598 11.240 1.00 0.00 C ATOM 282 O LEU A 20 1.898 -4.381 11.204 1.00 0.00 O ATOM 283 CB LEU A 20 0.943 -6.775 9.184 1.00 0.00 C ATOM 284 CG LEU A 20 -0.187 -7.150 8.214 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.445 -7.550 6.877 1.00 0.00 C ATOM 286 CD2 LEU A 20 -1.041 -8.298 8.762 1.00 0.00 C ATOM 0 H LEU A 20 -0.698 -4.848 9.440 1.00 0.00 H new ATOM 0 HA LEU A 20 0.063 -7.004 11.135 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.589 -6.046 8.696 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.548 -7.663 9.370 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.848 -6.293 8.084 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.339 -7.821 6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.017 -6.712 6.480 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.107 -8.402 7.028 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.831 -8.536 8.049 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.414 -9.176 8.916 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.487 -7.999 9.711 1.00 0.00 H new ATOM 298 N PRO A 21 2.597 -6.413 11.851 1.00 0.00 N ATOM 299 CA PRO A 21 3.890 -5.937 12.312 1.00 0.00 C ATOM 300 C PRO A 21 4.660 -5.333 11.139 1.00 0.00 C ATOM 301 O PRO A 21 4.657 -5.888 10.040 1.00 0.00 O ATOM 302 CB PRO A 21 4.630 -7.147 12.887 1.00 0.00 C ATOM 303 CG PRO A 21 3.835 -8.356 12.390 1.00 0.00 C ATOM 304 CD PRO A 21 2.422 -7.813 12.191 1.00 0.00 C ATOM 0 HA PRO A 21 3.785 -5.163 13.072 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.663 -7.182 12.540 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.660 -7.113 13.976 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.246 -8.749 11.460 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.851 -9.170 13.115 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.902 -8.349 11.397 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.825 -7.927 13.096 1.00 0.00 H new ATOM 312 N ARG A 22 5.296 -4.184 11.394 1.00 0.00 N ATOM 313 CA ARG A 22 5.960 -3.361 10.395 1.00 0.00 C ATOM 314 C ARG A 22 6.917 -4.178 9.521 1.00 0.00 C ATOM 315 O ARG A 22 6.970 -3.962 8.312 1.00 0.00 O ATOM 316 CB ARG A 22 6.706 -2.220 11.103 1.00 0.00 C ATOM 317 CG ARG A 22 7.064 -1.070 10.150 1.00 0.00 C ATOM 318 CD ARG A 22 6.090 0.115 10.236 1.00 0.00 C ATOM 319 NE ARG A 22 4.707 -0.233 9.863 1.00 0.00 N ATOM 320 CZ ARG A 22 3.649 -0.297 10.695 1.00 0.00 C ATOM 321 NH1 ARG A 22 3.798 -0.268 12.026 1.00 0.00 N ATOM 322 NH2 ARG A 22 2.416 -0.385 10.181 1.00 0.00 N ATOM 0 H ARG A 22 5.361 -3.795 12.335 1.00 0.00 H new ATOM 0 HA ARG A 22 5.203 -2.949 9.727 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.089 -1.836 11.915 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.618 -2.611 11.554 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.072 -0.721 10.376 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.079 -1.446 9.127 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.096 0.507 11.253 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.444 0.914 9.584 1.00 0.00 H new ATOM 0 HE ARG A 22 4.534 -0.446 8.881 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.730 -0.196 12.433 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.979 -0.318 12.632 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.285 -0.403 9.170 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.607 -0.434 10.801 1.00 0.00 H new ATOM 336 N TRP A 23 7.663 -5.115 10.124 1.00 0.00 N ATOM 337 CA TRP A 23 8.653 -5.907 9.401 1.00 0.00 C ATOM 338 C TRP A 23 7.987 -6.733 8.298 1.00 0.00 C ATOM 339 O TRP A 23 8.451 -6.738 7.159 1.00 0.00 O ATOM 340 CB TRP A 23 9.472 -6.777 10.368 1.00 0.00 C ATOM 341 CG TRP A 23 8.844 -8.077 10.777 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.156 -8.291 11.918 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.794 -9.341 10.044 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.633 -9.568 11.923 1.00 0.00 N ATOM 345 CE2 TRP A 23 7.980 -10.253 10.776 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.304 -9.788 8.805 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.677 -11.537 10.299 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.004 -11.073 8.315 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.190 -11.946 9.058 1.00 0.00 C ATOM 0 H TRP A 23 7.594 -5.339 11.117 1.00 0.00 H new ATOM 0 HA TRP A 23 9.353 -5.228 8.914 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.435 -6.992 9.905 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.673 -6.195 11.267 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.033 -7.569 12.711 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.064 -9.955 12.676 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.935 -9.132 8.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.056 -12.203 10.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.402 -11.390 7.362 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.960 -12.929 8.675 1.00 0.00 H new ATOM 360 N LYS A 24 6.894 -7.424 8.647 1.00 0.00 N ATOM 361 CA LYS A 24 6.187 -8.323 7.752 1.00 0.00 C ATOM 362 C LYS A 24 5.601 -7.522 6.604 1.00 0.00 C ATOM 363 O LYS A 24 5.722 -7.893 5.442 1.00 0.00 O ATOM 364 CB LYS A 24 5.076 -9.055 8.518 1.00 0.00 C ATOM 365 CG LYS A 24 4.671 -10.339 7.784 1.00 0.00 C ATOM 366 CD LYS A 24 3.784 -11.249 8.642 1.00 0.00 C ATOM 367 CE LYS A 24 2.506 -10.543 9.100 1.00 0.00 C ATOM 368 NZ LYS A 24 1.575 -11.478 9.757 1.00 0.00 N ATOM 0 H LYS A 24 6.477 -7.367 9.576 1.00 0.00 H new ATOM 0 HA LYS A 24 6.878 -9.066 7.354 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.419 -9.297 9.524 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.210 -8.402 8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.141 -10.079 6.868 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.568 -10.884 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.521 -12.140 8.072 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.345 -11.583 9.514 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.761 -9.738 9.790 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.016 -10.084 8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.720 -10.965 10.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.312 -12.232 9.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.035 -11.897 10.590 1.00 0.00 H new ATOM 382 N GLN A 25 4.986 -6.403 6.971 1.00 0.00 N ATOM 383 CA GLN A 25 4.381 -5.433 6.088 1.00 0.00 C ATOM 384 C GLN A 25 5.334 -5.048 4.951 1.00 0.00 C ATOM 385 O GLN A 25 4.977 -5.110 3.776 1.00 0.00 O ATOM 386 CB GLN A 25 4.034 -4.215 6.940 1.00 0.00 C ATOM 387 CG GLN A 25 2.753 -3.511 6.531 1.00 0.00 C ATOM 388 CD GLN A 25 2.390 -2.512 7.615 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.517 -1.303 7.436 1.00 0.00 O ATOM 390 NE2 GLN A 25 1.960 -3.042 8.762 1.00 0.00 N ATOM 0 H GLN A 25 4.895 -6.141 7.952 1.00 0.00 H new ATOM 0 HA GLN A 25 3.489 -5.847 5.619 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.947 -4.527 7.981 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.858 -3.503 6.889 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.887 -3.003 5.576 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.949 -4.234 6.397 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.873 -4.054 8.855 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.718 -2.435 9.545 1.00 0.00 H new ATOM 399 N GLN A 26 6.559 -4.660 5.326 1.00 0.00 N ATOM 400 CA GLN A 26 7.621 -4.271 4.417 1.00 0.00 C ATOM 401 C GLN A 26 8.042 -5.464 3.566 1.00 0.00 C ATOM 402 O GLN A 26 8.206 -5.332 2.355 1.00 0.00 O ATOM 403 CB GLN A 26 8.791 -3.745 5.264 1.00 0.00 C ATOM 404 CG GLN A 26 9.213 -2.332 4.867 1.00 0.00 C ATOM 405 CD GLN A 26 10.279 -2.338 3.775 1.00 0.00 C ATOM 406 OE1 GLN A 26 10.015 -1.948 2.641 1.00 0.00 O ATOM 407 NE2 GLN A 26 11.493 -2.775 4.114 1.00 0.00 N ATOM 0 H GLN A 26 6.838 -4.610 6.306 1.00 0.00 H new ATOM 0 HA GLN A 26 7.285 -3.490 3.735 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.506 -3.753 6.316 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.642 -4.418 5.159 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.341 -1.778 4.519 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.595 -1.808 5.743 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.674 -3.091 5.067 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.241 -2.793 3.420 1.00 0.00 H new ATOM 416 N ASN A 27 8.198 -6.626 4.210 1.00 0.00 N ATOM 417 CA ASN A 27 8.547 -7.884 3.577 1.00 0.00 C ATOM 418 C ASN A 27 7.556 -8.268 2.470 1.00 0.00 C ATOM 419 O ASN A 27 7.974 -8.887 1.497 1.00 0.00 O ATOM 420 CB ASN A 27 8.692 -8.974 4.651 1.00 0.00 C ATOM 421 CG ASN A 27 9.229 -10.292 4.106 1.00 0.00 C ATOM 422 OD1 ASN A 27 8.553 -11.314 4.170 1.00 0.00 O ATOM 423 ND2 ASN A 27 10.458 -10.277 3.591 1.00 0.00 N ATOM 0 H ASN A 27 8.079 -6.710 5.220 1.00 0.00 H new ATOM 0 HA ASN A 27 9.508 -7.772 3.075 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.359 -8.615 5.435 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.721 -9.149 5.114 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.871 -11.138 3.231 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.986 -9.405 3.557 1.00 0.00 H new ATOM 430 N LEU A 28 6.269 -7.889 2.566 1.00 0.00 N ATOM 431 CA LEU A 28 5.308 -8.179 1.506 1.00 0.00 C ATOM 432 C LEU A 28 5.748 -7.467 0.227 1.00 0.00 C ATOM 433 O LEU A 28 5.952 -8.083 -0.814 1.00 0.00 O ATOM 434 CB LEU A 28 3.884 -7.724 1.882 1.00 0.00 C ATOM 435 CG LEU A 28 3.378 -8.135 3.269 1.00 0.00 C ATOM 436 CD1 LEU A 28 1.868 -7.925 3.363 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.677 -9.585 3.636 1.00 0.00 C ATOM 0 H LEU A 28 5.880 -7.385 3.363 1.00 0.00 H new ATOM 0 HA LEU A 28 5.283 -9.258 1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.844 -6.637 1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.193 -8.117 1.137 1.00 0.00 H new ATOM 0 HG LEU A 28 3.917 -7.500 3.972 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.520 -8.221 4.353 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.636 -6.873 3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.369 -8.531 2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.287 -9.796 4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.204 -10.249 2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.755 -9.748 3.627 1.00 0.00 H new ATOM 449 N LYS A 29 5.895 -6.147 0.350 1.00 0.00 N ATOM 450 CA LYS A 29 6.197 -5.200 -0.707 1.00 0.00 C ATOM 451 C LYS A 29 7.573 -5.477 -1.323 1.00 0.00 C ATOM 452 O LYS A 29 7.740 -5.363 -2.536 1.00 0.00 O ATOM 453 CB LYS A 29 6.123 -3.819 -0.044 1.00 0.00 C ATOM 454 CG LYS A 29 6.024 -2.640 -1.018 1.00 0.00 C ATOM 455 CD LYS A 29 5.792 -1.333 -0.241 1.00 0.00 C ATOM 456 CE LYS A 29 7.063 -0.578 0.177 1.00 0.00 C ATOM 457 NZ LYS A 29 8.137 -1.459 0.653 1.00 0.00 N ATOM 0 H LYS A 29 5.798 -5.687 1.255 1.00 0.00 H new ATOM 0 HA LYS A 29 5.495 -5.273 -1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.259 -3.797 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.007 -3.683 0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.939 -2.566 -1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.207 -2.805 -1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.181 -0.670 -0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.214 -1.561 0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.428 0.001 -0.671 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.812 0.133 0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.938 -0.883 0.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.785 -2.043 1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.450 -2.076 -0.124 1.00 0.00 H new ATOM 471 N LYS A 30 8.542 -5.848 -0.478 1.00 0.00 N ATOM 472 CA LYS A 30 9.914 -6.136 -0.870 1.00 0.00 C ATOM 473 C LYS A 30 10.018 -7.470 -1.613 1.00 0.00 C ATOM 474 O LYS A 30 10.648 -7.516 -2.668 1.00 0.00 O ATOM 475 CB LYS A 30 10.827 -6.102 0.363 1.00 0.00 C ATOM 476 CG LYS A 30 11.220 -4.671 0.764 1.00 0.00 C ATOM 477 CD LYS A 30 12.227 -4.061 -0.227 1.00 0.00 C ATOM 478 CE LYS A 30 12.887 -2.783 0.304 1.00 0.00 C ATOM 479 NZ LYS A 30 11.923 -1.684 0.475 1.00 0.00 N ATOM 0 H LYS A 30 8.382 -5.957 0.523 1.00 0.00 H new ATOM 0 HA LYS A 30 10.245 -5.365 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.321 -6.584 1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.729 -6.680 0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.328 -4.047 0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.652 -4.679 1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.999 -4.797 -0.451 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.717 -3.838 -1.164 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.366 -2.995 1.260 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.673 -2.470 -0.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.427 -0.823 0.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.435 -1.507 -0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.226 -1.944 1.201 1.00 0.00 H new ATOM 493 N GLU A 31 9.399 -8.543 -1.098 1.00 0.00 N ATOM 494 CA GLU A 31 9.337 -9.822 -1.805 1.00 0.00 C ATOM 495 C GLU A 31 8.682 -9.639 -3.174 1.00 0.00 C ATOM 496 O GLU A 31 9.183 -10.148 -4.176 1.00 0.00 O ATOM 497 CB GLU A 31 8.546 -10.851 -0.991 1.00 0.00 C ATOM 498 CG GLU A 31 9.338 -11.363 0.217 1.00 0.00 C ATOM 499 CD GLU A 31 8.467 -12.257 1.096 1.00 0.00 C ATOM 500 OE1 GLU A 31 8.808 -13.420 1.299 1.00 0.00 O ATOM 501 OE2 GLU A 31 7.337 -11.682 1.599 1.00 0.00 O ATOM 0 H GLU A 31 8.934 -8.545 -0.190 1.00 0.00 H new ATOM 0 HA GLU A 31 10.356 -10.186 -1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.613 -10.402 -0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.279 -11.692 -1.632 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.211 -11.920 -0.124 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.706 -10.519 0.800 1.00 0.00 H new ATOM 509 N LYS A 32 7.573 -8.895 -3.211 1.00 0.00 N ATOM 510 CA LYS A 32 6.857 -8.559 -4.434 1.00 0.00 C ATOM 511 C LYS A 32 7.666 -7.634 -5.355 1.00 0.00 C ATOM 512 O LYS A 32 7.326 -7.512 -6.531 1.00 0.00 O ATOM 513 CB LYS A 32 5.504 -7.945 -4.061 1.00 0.00 C ATOM 514 CG LYS A 32 4.565 -9.033 -3.518 1.00 0.00 C ATOM 515 CD LYS A 32 3.262 -8.442 -2.973 1.00 0.00 C ATOM 516 CE LYS A 32 2.352 -7.943 -4.098 1.00 0.00 C ATOM 517 NZ LYS A 32 1.156 -7.280 -3.559 1.00 0.00 N ATOM 0 H LYS A 32 7.143 -8.504 -2.372 1.00 0.00 H new ATOM 0 HA LYS A 32 6.697 -9.473 -5.006 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.643 -7.166 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.057 -7.471 -4.935 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.337 -9.745 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.071 -9.588 -2.728 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.737 -9.197 -2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.491 -7.618 -2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.902 -7.248 -4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.054 -8.782 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.897 -6.480 -4.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.369 -7.959 -3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.355 -6.931 -2.600 1.00 0.00 H new ATOM 531 N GLY A 33 8.733 -7.000 -4.851 1.00 0.00 N ATOM 532 CA GLY A 33 9.653 -6.220 -5.666 1.00 0.00 C ATOM 533 C GLY A 33 9.071 -4.877 -6.109 1.00 0.00 C ATOM 534 O GLY A 33 9.570 -4.291 -7.068 1.00 0.00 O ATOM 0 H GLY A 33 8.977 -7.018 -3.861 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.569 -6.044 -5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.928 -6.799 -6.548 1.00 0.00 H new ATOM 538 N LEU A 34 8.009 -4.402 -5.445 1.00 0.00 N ATOM 539 CA LEU A 34 7.341 -3.159 -5.802 1.00 0.00 C ATOM 540 C LEU A 34 8.238 -1.984 -5.411 1.00 0.00 C ATOM 541 O LEU A 34 8.830 -1.342 -6.277 1.00 0.00 O ATOM 542 CB LEU A 34 5.971 -3.086 -5.108 1.00 0.00 C ATOM 543 CG LEU A 34 5.020 -4.224 -5.506 1.00 0.00 C ATOM 544 CD1 LEU A 34 3.817 -4.204 -4.562 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.537 -4.094 -6.954 1.00 0.00 C ATOM 0 H LEU A 34 7.593 -4.876 -4.643 1.00 0.00 H new ATOM 0 HA LEU A 34 7.167 -3.116 -6.877 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.118 -3.107 -4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.502 -2.131 -5.347 1.00 0.00 H new ATOM 0 HG LEU A 34 5.562 -5.166 -5.429 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.130 -5.007 -4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.157 -4.346 -3.536 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.305 -3.245 -4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.867 -4.921 -7.190 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.006 -3.150 -7.077 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.394 -4.118 -7.627 1.00 0.00 H new ATOM 557 N PHE A 35 8.343 -1.731 -4.103 1.00 0.00 N ATOM 558 CA PHE A 35 9.217 -0.727 -3.511 1.00 0.00 C ATOM 559 C PHE A 35 9.701 -1.199 -2.134 1.00 0.00 C ATOM 560 O PHE A 35 10.393 -0.401 -1.464 1.00 0.00 O ATOM 561 CB PHE A 35 8.471 0.613 -3.410 1.00 0.00 C ATOM 562 CG PHE A 35 8.079 1.237 -4.734 1.00 0.00 C ATOM 563 CD1 PHE A 35 9.040 1.926 -5.497 1.00 0.00 C ATOM 564 CD2 PHE A 35 6.758 1.127 -5.207 1.00 0.00 C ATOM 565 CE1 PHE A 35 8.680 2.505 -6.726 1.00 0.00 C ATOM 566 CE2 PHE A 35 6.397 1.715 -6.431 1.00 0.00 C ATOM 567 CZ PHE A 35 7.357 2.404 -7.191 1.00 0.00 C ATOM 568 OXT PHE A 35 9.372 -2.340 -1.739 1.00 0.00 O ATOM 0 H PHE A 35 7.800 -2.241 -3.406 1.00 0.00 H new ATOM 0 HA PHE A 35 10.093 -0.585 -4.145 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.569 0.464 -2.816 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.098 1.319 -2.866 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.055 2.010 -5.138 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.021 0.590 -4.628 1.00 0.00 H new ATOM 0 HE1 PHE A 35 9.420 3.028 -7.314 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.381 1.637 -6.788 1.00 0.00 H new ATOM 0 HZ PHE A 35 7.079 2.856 -8.132 1.00 0.00 H new TER 578 PHE A 35