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= -0.452 K(o=1.1,f=-0.31) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 166:sc= 1.53 (180deg=0.652) USER MOD Single : A 2 SER OG : rot -74:sc= 1.22 USER MOD Single : A 7 THR OG1 : rot 21:sc= 0.68 USER MOD Single : A 8 GLN : amide:sc= -0.218 X(o=-0.22,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 111:sc= 0.382 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0425 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.12 K(o=-1.1,f=-7.1!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -146:sc= 0.93 (180deg=0.143) USER MOD Single : A 32 LYS NZ :NH3+ 156:sc= 0.811 (180deg=0.409) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.166 4.275 -5.326 1.00 0.00 C HETATM 2 O ACE A 0 6.774 3.632 -6.298 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.539 4.939 -5.346 1.00 0.00 C HETATM 0 H1 ACE A 0 8.424 6.015 -5.219 1.00 0.00 H new HETATM 0 H2 ACE A 0 9.148 4.540 -4.535 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.027 4.736 -6.299 1.00 0.00 H new ATOM 7 N LEU A 1 6.442 4.438 -4.213 1.00 0.00 N ATOM 8 CA LEU A 1 5.121 3.865 -4.011 1.00 0.00 C ATOM 9 C LEU A 1 4.308 4.797 -3.113 1.00 0.00 C ATOM 10 O LEU A 1 4.525 4.841 -1.903 1.00 0.00 O ATOM 11 CB LEU A 1 5.258 2.454 -3.416 1.00 0.00 C ATOM 12 CG LEU A 1 3.894 1.772 -3.193 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.826 0.423 -3.919 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.595 1.590 -1.703 1.00 0.00 C ATOM 0 H LEU A 1 6.771 4.984 -3.416 1.00 0.00 H new ATOM 0 HA LEU A 1 4.593 3.767 -4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.863 1.839 -4.083 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.790 2.514 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 1 3.132 2.429 -3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.853 -0.036 -3.744 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.967 0.578 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.610 -0.234 -3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.626 1.106 -1.583 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.369 0.970 -1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.578 2.564 -1.214 1.00 0.00 H new ATOM 26 N SER A 2 3.364 5.533 -3.711 1.00 0.00 N ATOM 27 CA SER A 2 2.393 6.338 -2.986 1.00 0.00 C ATOM 28 C SER A 2 1.362 5.452 -2.280 1.00 0.00 C ATOM 29 O SER A 2 1.309 4.239 -2.489 1.00 0.00 O ATOM 30 CB SER A 2 1.694 7.294 -3.961 1.00 0.00 C ATOM 31 OG SER A 2 0.882 6.573 -4.868 1.00 0.00 O ATOM 0 H SER A 2 3.258 5.582 -4.724 1.00 0.00 H new ATOM 0 HA SER A 2 2.916 6.915 -2.223 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.084 8.007 -3.406 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.438 7.871 -4.510 1.00 0.00 H new ATOM 0 HG SER A 2 1.450 6.117 -5.524 1.00 0.00 H new ATOM 37 N ILE A 3 0.499 6.083 -1.475 1.00 0.00 N ATOM 38 CA ILE A 3 -0.655 5.450 -0.854 1.00 0.00 C ATOM 39 C ILE A 3 -1.566 4.824 -1.920 1.00 0.00 C ATOM 40 O ILE A 3 -2.163 3.774 -1.681 1.00 0.00 O ATOM 41 CB ILE A 3 -1.365 6.488 0.042 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.174 6.080 1.509 1.00 0.00 C ATOM 43 CG2 ILE A 3 -2.854 6.697 -0.272 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.011 4.878 1.963 1.00 0.00 C ATOM 0 H ILE A 3 0.592 7.070 -1.236 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.347 4.623 -0.215 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.902 7.453 -0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.121 5.852 1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.418 6.933 2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.268 7.443 0.407 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.964 7.042 -1.300 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.388 5.755 -0.146 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.806 4.668 3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.070 5.104 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.753 4.007 1.361 1.00 0.00 H new ATOM 56 N GLU A 4 -1.668 5.453 -3.098 1.00 0.00 N ATOM 57 CA GLU A 4 -2.478 4.952 -4.195 1.00 0.00 C ATOM 58 C GLU A 4 -1.801 3.777 -4.895 1.00 0.00 C ATOM 59 O GLU A 4 -2.457 2.792 -5.232 1.00 0.00 O ATOM 60 CB GLU A 4 -2.796 6.085 -5.179 1.00 0.00 C ATOM 61 CG GLU A 4 -4.059 5.764 -5.986 1.00 0.00 C ATOM 62 CD GLU A 4 -4.273 6.773 -7.109 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.137 7.638 -6.990 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.462 6.631 -8.197 1.00 0.00 O ATOM 0 H GLU A 4 -1.186 6.327 -3.309 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.418 4.581 -3.786 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.934 7.019 -4.634 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.954 6.233 -5.855 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.979 4.761 -6.406 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.925 5.764 -5.324 1.00 0.00 H new ATOM 72 N ASP A 5 -0.486 3.875 -5.115 1.00 0.00 N ATOM 73 CA ASP A 5 0.289 2.788 -5.696 1.00 0.00 C ATOM 74 C ASP A 5 0.181 1.548 -4.805 1.00 0.00 C ATOM 75 O ASP A 5 0.099 0.442 -5.332 1.00 0.00 O ATOM 76 CB ASP A 5 1.752 3.209 -5.852 1.00 0.00 C ATOM 77 CG ASP A 5 1.996 4.070 -7.085 1.00 0.00 C ATOM 78 OD1 ASP A 5 2.364 5.233 -6.931 1.00 0.00 O ATOM 79 OD2 ASP A 5 1.795 3.471 -8.294 1.00 0.00 O ATOM 0 H ASP A 5 0.063 4.706 -4.895 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.107 2.550 -6.683 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.062 3.760 -4.964 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.377 2.318 -5.909 1.00 0.00 H new ATOM 85 N PHE A 6 0.144 1.725 -3.473 1.00 0.00 N ATOM 86 CA PHE A 6 -0.074 0.626 -2.540 1.00 0.00 C ATOM 87 C PHE A 6 -1.353 -0.137 -2.888 1.00 0.00 C ATOM 88 O PHE A 6 -1.291 -1.319 -3.219 1.00 0.00 O ATOM 89 CB PHE A 6 -0.131 1.105 -1.079 1.00 0.00 C ATOM 90 CG PHE A 6 -0.379 -0.063 -0.147 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.635 -1.009 0.084 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.663 -0.277 0.386 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.297 -2.265 0.609 1.00 0.00 C ATOM 94 CE2 PHE A 6 -2.001 -1.538 0.902 1.00 0.00 C ATOM 95 CZ PHE A 6 -1.032 -2.550 0.961 1.00 0.00 C ATOM 0 H PHE A 6 0.265 2.632 -3.023 1.00 0.00 H new ATOM 0 HA PHE A 6 0.781 -0.043 -2.637 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.805 1.596 -0.814 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.923 1.845 -0.963 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.664 -0.771 -0.141 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.386 0.525 0.398 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.062 -3.016 0.743 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.005 -1.728 1.253 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.307 -3.546 1.276 1.00 0.00 H new ATOM 105 N THR A 7 -2.510 0.532 -2.798 1.00 0.00 N ATOM 106 CA THR A 7 -3.816 -0.065 -2.992 1.00 0.00 C ATOM 107 C THR A 7 -3.924 -0.745 -4.357 1.00 0.00 C ATOM 108 O THR A 7 -4.417 -1.866 -4.444 1.00 0.00 O ATOM 109 CB THR A 7 -4.879 1.029 -2.822 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.485 2.238 -3.435 1.00 0.00 O ATOM 111 CG2 THR A 7 -5.152 1.317 -1.345 1.00 0.00 C ATOM 0 H THR A 7 -2.553 1.528 -2.582 1.00 0.00 H new ATOM 0 HA THR A 7 -3.974 -0.846 -2.248 1.00 0.00 H new ATOM 0 HB THR A 7 -5.782 0.651 -3.301 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.793 2.055 -4.105 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.909 2.096 -1.260 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.509 0.410 -0.857 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.233 1.650 -0.863 1.00 0.00 H new ATOM 119 N GLN A 8 -3.448 -0.075 -5.413 1.00 0.00 N ATOM 120 CA GLN A 8 -3.446 -0.614 -6.766 1.00 0.00 C ATOM 121 C GLN A 8 -2.595 -1.884 -6.860 1.00 0.00 C ATOM 122 O GLN A 8 -3.027 -2.868 -7.458 1.00 0.00 O ATOM 123 CB GLN A 8 -2.940 0.452 -7.745 1.00 0.00 C ATOM 124 CG GLN A 8 -3.955 1.590 -7.911 1.00 0.00 C ATOM 125 CD GLN A 8 -3.386 2.724 -8.761 1.00 0.00 C ATOM 126 OE1 GLN A 8 -3.823 2.944 -9.888 1.00 0.00 O ATOM 127 NE2 GLN A 8 -2.409 3.451 -8.218 1.00 0.00 N ATOM 0 H GLN A 8 -3.052 0.863 -5.346 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.468 -0.887 -7.031 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.994 0.857 -7.387 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.744 -0.006 -8.714 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.863 1.205 -8.376 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.237 1.974 -6.931 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.075 3.235 -7.279 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.996 4.223 -8.742 1.00 0.00 H new ATOM 136 N ALA A 9 -1.389 -1.862 -6.281 1.00 0.00 N ATOM 137 CA ALA A 9 -0.440 -2.961 -6.376 1.00 0.00 C ATOM 138 C ALA A 9 -0.894 -4.185 -5.580 1.00 0.00 C ATOM 139 O ALA A 9 -0.630 -5.312 -5.996 1.00 0.00 O ATOM 140 CB ALA A 9 0.938 -2.506 -5.885 1.00 0.00 C ATOM 0 H ALA A 9 -1.048 -1.073 -5.731 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.383 -3.252 -7.425 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.643 -3.334 -5.959 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.287 -1.676 -6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.866 -2.183 -4.846 1.00 0.00 H new ATOM 146 N PHE A 10 -1.542 -3.970 -4.428 1.00 0.00 N ATOM 147 CA PHE A 10 -1.828 -5.040 -3.480 1.00 0.00 C ATOM 148 C PHE A 10 -3.250 -5.564 -3.648 1.00 0.00 C ATOM 149 O PHE A 10 -3.485 -6.757 -3.466 1.00 0.00 O ATOM 150 CB PHE A 10 -1.609 -4.538 -2.045 1.00 0.00 C ATOM 151 CG PHE A 10 -0.341 -5.108 -1.457 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.349 -6.329 -0.757 1.00 0.00 C ATOM 153 CD2 PHE A 10 0.870 -4.433 -1.684 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.870 -6.925 -0.387 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.078 -4.995 -1.249 1.00 0.00 C ATOM 156 CZ PHE A 10 2.083 -6.264 -0.650 1.00 0.00 C ATOM 0 H PHE A 10 -1.879 -3.053 -4.133 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.145 -5.865 -3.680 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.558 -3.449 -2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.460 -4.819 -1.424 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.285 -6.805 -0.506 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.870 -3.481 -2.194 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.874 -7.890 0.099 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.003 -4.452 -1.375 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.020 -6.734 -0.391 1.00 0.00 H new ATOM 166 N GLY A 11 -4.201 -4.671 -3.942 1.00 0.00 N ATOM 167 CA GLY A 11 -5.618 -4.994 -3.917 1.00 0.00 C ATOM 168 C GLY A 11 -6.125 -5.147 -2.480 1.00 0.00 C ATOM 169 O GLY A 11 -7.078 -5.887 -2.245 1.00 0.00 O ATOM 0 H GLY A 11 -4.002 -3.705 -4.203 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.182 -4.210 -4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.793 -5.918 -4.468 1.00 0.00 H new ATOM 173 N MET A 12 -5.478 -4.465 -1.522 1.00 0.00 N ATOM 174 CA MET A 12 -5.841 -4.462 -0.111 1.00 0.00 C ATOM 175 C MET A 12 -5.759 -3.035 0.418 1.00 0.00 C ATOM 176 O MET A 12 -5.183 -2.151 -0.215 1.00 0.00 O ATOM 177 CB MET A 12 -4.910 -5.404 0.671 1.00 0.00 C ATOM 178 CG MET A 12 -5.341 -5.706 2.109 1.00 0.00 C ATOM 179 SD MET A 12 -4.768 -7.298 2.771 1.00 0.00 S ATOM 180 CE MET A 12 -3.002 -6.976 3.021 1.00 0.00 C ATOM 0 H MET A 12 -4.663 -3.885 -1.723 1.00 0.00 H new ATOM 0 HA MET A 12 -6.861 -4.824 0.016 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.833 -6.345 0.127 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.912 -4.966 0.693 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.975 -4.909 2.756 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.430 -5.681 2.158 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.523 -7.868 3.424 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.541 -6.716 2.068 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.878 -6.150 3.721 1.00 0.00 H new ATOM 190 N THR A 13 -6.344 -2.836 1.598 1.00 0.00 N ATOM 191 CA THR A 13 -6.326 -1.577 2.326 1.00 0.00 C ATOM 192 C THR A 13 -4.999 -1.385 3.059 1.00 0.00 C ATOM 193 O THR A 13 -4.442 -2.344 3.591 1.00 0.00 O ATOM 194 CB THR A 13 -7.551 -1.446 3.265 1.00 0.00 C ATOM 195 OG1 THR A 13 -7.174 -0.960 4.529 1.00 0.00 O ATOM 196 CG2 THR A 13 -8.306 -2.751 3.539 1.00 0.00 C ATOM 0 H THR A 13 -6.858 -3.571 2.085 1.00 0.00 H new ATOM 0 HA THR A 13 -6.407 -0.766 1.602 1.00 0.00 H new ATOM 0 HB THR A 13 -8.205 -0.765 2.720 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.524 -0.052 4.648 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.145 -2.553 4.206 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.678 -3.160 2.600 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.633 -3.470 4.006 1.00 0.00 H new ATOM 204 N PRO A 14 -4.498 -0.139 3.120 1.00 0.00 N ATOM 205 CA PRO A 14 -3.343 0.206 3.921 1.00 0.00 C ATOM 206 C PRO A 14 -3.660 0.089 5.414 1.00 0.00 C ATOM 207 O PRO A 14 -2.729 -0.015 6.206 1.00 0.00 O ATOM 208 CB PRO A 14 -2.974 1.635 3.524 1.00 0.00 C ATOM 209 CG PRO A 14 -4.314 2.239 3.114 1.00 0.00 C ATOM 210 CD PRO A 14 -5.069 1.054 2.515 1.00 0.00 C ATOM 0 HA PRO A 14 -2.508 -0.472 3.744 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.523 2.180 4.354 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.256 1.653 2.704 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.842 2.661 3.969 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.187 3.043 2.389 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.136 1.125 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.960 1.031 1.431 1.00 0.00 H new ATOM 218 N ALA A 15 -4.945 0.075 5.814 1.00 0.00 N ATOM 219 CA ALA A 15 -5.303 -0.153 7.210 1.00 0.00 C ATOM 220 C ALA A 15 -5.054 -1.617 7.577 1.00 0.00 C ATOM 221 O ALA A 15 -4.408 -1.898 8.586 1.00 0.00 O ATOM 222 CB ALA A 15 -6.751 0.261 7.484 1.00 0.00 C ATOM 0 H ALA A 15 -5.740 0.218 5.191 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.671 0.470 7.842 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.989 0.080 8.532 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.875 1.321 7.262 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.422 -0.322 6.853 1.00 0.00 H new ATOM 228 N ALA A 16 -5.529 -2.545 6.732 1.00 0.00 N ATOM 229 CA ALA A 16 -5.247 -3.970 6.866 1.00 0.00 C ATOM 230 C ALA A 16 -3.741 -4.220 6.878 1.00 0.00 C ATOM 231 O ALA A 16 -3.245 -4.984 7.705 1.00 0.00 O ATOM 232 CB ALA A 16 -5.896 -4.749 5.719 1.00 0.00 C ATOM 0 H ALA A 16 -6.123 -2.319 5.934 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.666 -4.315 7.811 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.678 -5.811 5.831 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.975 -4.596 5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.498 -4.395 4.768 1.00 0.00 H new ATOM 238 N PHE A 17 -3.019 -3.558 5.968 1.00 0.00 N ATOM 239 CA PHE A 17 -1.570 -3.634 5.896 1.00 0.00 C ATOM 240 C PHE A 17 -0.950 -3.176 7.219 1.00 0.00 C ATOM 241 O PHE A 17 -0.124 -3.883 7.792 1.00 0.00 O ATOM 242 CB PHE A 17 -1.072 -2.795 4.705 1.00 0.00 C ATOM 243 CG PHE A 17 0.123 -3.374 3.978 1.00 0.00 C ATOM 244 CD1 PHE A 17 -0.006 -4.630 3.362 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.333 -2.664 3.866 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.051 -5.164 2.617 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.417 -3.231 3.169 1.00 0.00 C ATOM 248 CZ PHE A 17 2.275 -4.486 2.551 1.00 0.00 C ATOM 0 H PHE A 17 -3.433 -2.953 5.259 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.260 -4.667 5.735 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.890 -2.677 3.994 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.814 -1.798 5.063 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.926 -5.186 3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.430 -1.686 4.314 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.923 -6.099 2.093 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.357 -2.702 3.109 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.109 -4.927 2.026 1.00 0.00 H new ATOM 258 N SER A 18 -1.382 -2.006 7.706 1.00 0.00 N ATOM 259 CA SER A 18 -0.830 -1.337 8.877 1.00 0.00 C ATOM 260 C SER A 18 -0.999 -2.178 10.142 1.00 0.00 C ATOM 261 O SER A 18 -0.127 -2.154 11.009 1.00 0.00 O ATOM 262 CB SER A 18 -1.449 0.053 9.053 1.00 0.00 C ATOM 263 OG SER A 18 -0.823 0.730 10.124 1.00 0.00 O ATOM 0 H SER A 18 -2.149 -1.488 7.278 1.00 0.00 H new ATOM 0 HA SER A 18 0.240 -1.215 8.711 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.338 0.628 8.134 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.518 -0.038 9.245 1.00 0.00 H new ATOM 0 HG SER A 18 -1.224 1.618 10.228 1.00 0.00 H new ATOM 269 N ALA A 19 -2.113 -2.914 10.238 1.00 0.00 N ATOM 270 CA ALA A 19 -2.429 -3.777 11.366 1.00 0.00 C ATOM 271 C ALA A 19 -1.342 -4.825 11.632 1.00 0.00 C ATOM 272 O ALA A 19 -1.153 -5.218 12.782 1.00 0.00 O ATOM 273 CB ALA A 19 -3.783 -4.451 11.134 1.00 0.00 C ATOM 0 H ALA A 19 -2.831 -2.921 9.514 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.478 -3.150 12.256 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.018 -5.097 11.980 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.556 -3.689 11.034 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.741 -5.048 10.223 1.00 0.00 H new ATOM 279 N LEU A 20 -0.628 -5.281 10.592 1.00 0.00 N ATOM 280 CA LEU A 20 0.445 -6.257 10.769 1.00 0.00 C ATOM 281 C LEU A 20 1.669 -5.571 11.390 1.00 0.00 C ATOM 282 O LEU A 20 1.818 -4.360 11.232 1.00 0.00 O ATOM 283 CB LEU A 20 0.877 -6.874 9.424 1.00 0.00 C ATOM 284 CG LEU A 20 -0.245 -7.208 8.430 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.395 -7.603 7.093 1.00 0.00 C ATOM 286 CD2 LEU A 20 -1.135 -8.339 8.955 1.00 0.00 C ATOM 0 H LEU A 20 -0.777 -4.988 9.626 1.00 0.00 H new ATOM 0 HA LEU A 20 0.066 -7.046 11.419 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.568 -6.185 8.939 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.432 -7.789 9.631 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.882 -6.334 8.297 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.387 -7.844 6.373 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.992 -6.773 6.716 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.035 -8.473 7.239 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.919 -8.552 8.229 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.532 -9.234 9.111 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.587 -8.037 9.900 1.00 0.00 H new ATOM 298 N PRO A 21 2.580 -6.304 12.051 1.00 0.00 N ATOM 299 CA PRO A 21 3.867 -5.756 12.451 1.00 0.00 C ATOM 300 C PRO A 21 4.598 -5.183 11.236 1.00 0.00 C ATOM 301 O PRO A 21 4.578 -5.771 10.154 1.00 0.00 O ATOM 302 CB PRO A 21 4.658 -6.902 13.087 1.00 0.00 C ATOM 303 CG PRO A 21 3.885 -8.165 12.704 1.00 0.00 C ATOM 304 CD PRO A 21 2.451 -7.675 12.510 1.00 0.00 C ATOM 0 HA PRO A 21 3.747 -4.939 13.163 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.681 -6.934 12.711 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.720 -6.788 14.169 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.280 -8.614 11.793 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.946 -8.923 13.485 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.920 -8.287 11.781 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.887 -7.728 13.441 1.00 0.00 H new ATOM 312 N ARG A 22 5.218 -4.016 11.435 1.00 0.00 N ATOM 313 CA ARG A 22 5.806 -3.196 10.388 1.00 0.00 C ATOM 314 C ARG A 22 6.834 -3.965 9.552 1.00 0.00 C ATOM 315 O ARG A 22 6.926 -3.743 8.347 1.00 0.00 O ATOM 316 CB ARG A 22 6.432 -1.951 11.035 1.00 0.00 C ATOM 317 CG ARG A 22 6.796 -0.868 10.009 1.00 0.00 C ATOM 318 CD ARG A 22 5.872 0.355 10.084 1.00 0.00 C ATOM 319 NE ARG A 22 4.466 0.034 9.781 1.00 0.00 N ATOM 320 CZ ARG A 22 3.406 0.237 10.589 1.00 0.00 C ATOM 321 NH1 ARG A 22 3.552 0.524 11.889 1.00 0.00 N ATOM 322 NH2 ARG A 22 2.172 0.154 10.073 1.00 0.00 N ATOM 0 H ARG A 22 5.324 -3.608 12.364 1.00 0.00 H new ATOM 0 HA ARG A 22 5.020 -2.898 9.694 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.735 -1.536 11.763 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.328 -2.243 11.582 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.826 -0.550 10.172 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.749 -1.293 9.006 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.933 0.789 11.082 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.225 1.113 9.385 1.00 0.00 H new ATOM 0 HE ARG A 22 4.276 -0.383 8.870 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.485 0.594 12.294 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.730 0.672 12.474 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.046 -0.060 9.084 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.359 0.305 10.670 1.00 0.00 H new ATOM 336 N TRP A 23 7.599 -4.873 10.168 1.00 0.00 N ATOM 337 CA TRP A 23 8.584 -5.660 9.437 1.00 0.00 C ATOM 338 C TRP A 23 7.901 -6.571 8.412 1.00 0.00 C ATOM 339 O TRP A 23 8.344 -6.652 7.269 1.00 0.00 O ATOM 340 CB TRP A 23 9.471 -6.442 10.418 1.00 0.00 C ATOM 341 CG TRP A 23 8.887 -7.725 10.933 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.238 -7.873 12.107 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.838 -9.034 10.287 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.731 -9.151 12.208 1.00 0.00 N ATOM 345 CE2 TRP A 23 8.052 -9.905 11.097 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.321 -9.556 9.066 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.745 -11.217 10.709 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.024 -10.874 8.670 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.233 -11.701 9.484 1.00 0.00 C ATOM 0 H TRP A 23 7.552 -5.077 11.166 1.00 0.00 H new ATOM 0 HA TRP A 23 9.233 -4.988 8.875 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.418 -6.665 9.926 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.697 -5.799 11.268 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.131 -7.103 12.857 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.189 -9.495 13.001 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.928 -8.933 8.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.141 -11.848 11.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.407 -11.252 7.734 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.000 -12.707 9.169 1.00 0.00 H new ATOM 360 N LYS A 24 6.826 -7.252 8.829 1.00 0.00 N ATOM 361 CA LYS A 24 6.147 -8.251 8.023 1.00 0.00 C ATOM 362 C LYS A 24 5.496 -7.577 6.835 1.00 0.00 C ATOM 363 O LYS A 24 5.764 -7.919 5.689 1.00 0.00 O ATOM 364 CB LYS A 24 5.106 -8.985 8.877 1.00 0.00 C ATOM 365 CG LYS A 24 4.660 -10.281 8.189 1.00 0.00 C ATOM 366 CD LYS A 24 3.749 -11.120 9.090 1.00 0.00 C ATOM 367 CE LYS A 24 2.510 -10.330 9.524 1.00 0.00 C ATOM 368 NZ LYS A 24 1.528 -11.190 10.207 1.00 0.00 N ATOM 0 H LYS A 24 6.405 -7.116 9.748 1.00 0.00 H new ATOM 0 HA LYS A 24 6.866 -8.984 7.657 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.527 -9.213 9.856 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.243 -8.340 9.043 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.135 -10.040 7.265 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.537 -10.866 7.913 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.440 -12.021 8.560 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.304 -11.443 9.971 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.809 -9.520 10.189 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.047 -9.871 8.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.703 -10.621 10.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.224 -11.948 9.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.963 -11.608 11.054 1.00 0.00 H new ATOM 382 N GLN A 25 4.669 -6.591 7.162 1.00 0.00 N ATOM 383 CA GLN A 25 4.048 -5.620 6.293 1.00 0.00 C ATOM 384 C GLN A 25 4.985 -5.215 5.156 1.00 0.00 C ATOM 385 O GLN A 25 4.655 -5.412 3.990 1.00 0.00 O ATOM 386 CB GLN A 25 3.711 -4.466 7.229 1.00 0.00 C ATOM 387 CG GLN A 25 2.877 -3.329 6.662 1.00 0.00 C ATOM 388 CD GLN A 25 2.606 -2.312 7.768 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.755 -1.109 7.560 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.232 -2.789 8.961 1.00 0.00 N ATOM 0 H GLN A 25 4.396 -6.445 8.134 1.00 0.00 H new ATOM 0 HA GLN A 25 3.161 -5.997 5.784 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.183 -4.874 8.091 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.647 -4.046 7.598 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.402 -2.853 5.834 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.937 -3.713 6.265 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.119 -3.794 9.096 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.060 -2.148 9.736 1.00 0.00 H new ATOM 399 N GLN A 26 6.169 -4.687 5.477 1.00 0.00 N ATOM 400 CA GLN A 26 7.077 -4.202 4.457 1.00 0.00 C ATOM 401 C GLN A 26 7.727 -5.372 3.716 1.00 0.00 C ATOM 402 O GLN A 26 8.001 -5.248 2.525 1.00 0.00 O ATOM 403 CB GLN A 26 8.101 -3.267 5.110 1.00 0.00 C ATOM 404 CG GLN A 26 7.998 -1.859 4.514 1.00 0.00 C ATOM 405 CD GLN A 26 8.827 -1.611 3.251 1.00 0.00 C ATOM 406 OE1 GLN A 26 8.978 -0.464 2.837 1.00 0.00 O ATOM 407 NE2 GLN A 26 9.352 -2.660 2.613 1.00 0.00 N ATOM 0 H GLN A 26 6.512 -4.589 6.433 1.00 0.00 H new ATOM 0 HA GLN A 26 6.533 -3.631 3.704 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.931 -3.226 6.186 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.107 -3.659 4.961 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.952 -1.657 4.285 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.303 -1.139 5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.211 -3.602 2.978 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.894 -2.519 1.760 1.00 0.00 H new ATOM 416 N ASN A 27 7.945 -6.509 4.390 1.00 0.00 N ATOM 417 CA ASN A 27 8.430 -7.720 3.744 1.00 0.00 C ATOM 418 C ASN A 27 7.468 -8.190 2.646 1.00 0.00 C ATOM 419 O ASN A 27 7.930 -8.674 1.617 1.00 0.00 O ATOM 420 CB ASN A 27 8.711 -8.827 4.770 1.00 0.00 C ATOM 421 CG ASN A 27 9.400 -10.023 4.116 1.00 0.00 C ATOM 422 OD1 ASN A 27 8.758 -11.025 3.816 1.00 0.00 O ATOM 423 ND2 ASN A 27 10.711 -9.918 3.893 1.00 0.00 N ATOM 0 H ASN A 27 7.789 -6.608 5.393 1.00 0.00 H new ATOM 0 HA ASN A 27 9.378 -7.482 3.261 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.339 -8.435 5.570 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.775 -9.148 5.228 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.218 -10.689 3.458 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.207 -9.067 4.158 1.00 0.00 H new ATOM 430 N LEU A 28 6.147 -8.024 2.826 1.00 0.00 N ATOM 431 CA LEU A 28 5.167 -8.372 1.797 1.00 0.00 C ATOM 432 C LEU A 28 5.500 -7.635 0.496 1.00 0.00 C ATOM 433 O LEU A 28 5.692 -8.251 -0.550 1.00 0.00 O ATOM 434 CB LEU A 28 3.722 -8.041 2.229 1.00 0.00 C ATOM 435 CG LEU A 28 3.286 -8.478 3.635 1.00 0.00 C ATOM 436 CD1 LEU A 28 1.790 -8.248 3.873 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.591 -9.944 3.890 1.00 0.00 C ATOM 0 H LEU A 28 5.737 -7.649 3.681 1.00 0.00 H new ATOM 0 HA LEU A 28 5.223 -9.450 1.642 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.587 -6.962 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.043 -8.497 1.509 1.00 0.00 H new ATOM 0 HG LEU A 28 3.859 -7.860 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.528 -8.572 4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.563 -7.188 3.762 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.214 -8.821 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.267 -10.213 4.895 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.061 -10.558 3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.664 -10.114 3.796 1.00 0.00 H new ATOM 449 N LYS A 29 5.577 -6.304 0.587 1.00 0.00 N ATOM 450 CA LYS A 29 5.826 -5.393 -0.520 1.00 0.00 C ATOM 451 C LYS A 29 7.211 -5.625 -1.136 1.00 0.00 C ATOM 452 O LYS A 29 7.366 -5.561 -2.356 1.00 0.00 O ATOM 453 CB LYS A 29 5.669 -3.969 0.034 1.00 0.00 C ATOM 454 CG LYS A 29 5.764 -2.890 -1.048 1.00 0.00 C ATOM 455 CD LYS A 29 5.688 -1.474 -0.469 1.00 0.00 C ATOM 456 CE LYS A 29 6.813 -1.216 0.541 1.00 0.00 C ATOM 457 NZ LYS A 29 7.173 0.210 0.619 1.00 0.00 N ATOM 0 H LYS A 29 5.462 -5.817 1.476 1.00 0.00 H new ATOM 0 HA LYS A 29 5.117 -5.562 -1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.706 -3.886 0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.439 -3.791 0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.701 -3.007 -1.593 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.957 -3.029 -1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.750 -0.746 -1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.723 -1.330 0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.502 -1.565 1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.692 -1.796 0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.756 0.375 1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.710 0.479 -0.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.308 0.784 0.677 1.00 0.00 H new ATOM 471 N LYS A 30 8.213 -5.895 -0.292 1.00 0.00 N ATOM 472 CA LYS A 30 9.581 -6.150 -0.682 1.00 0.00 C ATOM 473 C LYS A 30 9.662 -7.410 -1.544 1.00 0.00 C ATOM 474 O LYS A 30 10.172 -7.358 -2.661 1.00 0.00 O ATOM 475 CB LYS A 30 10.398 -6.292 0.606 1.00 0.00 C ATOM 476 CG LYS A 30 11.877 -6.519 0.318 1.00 0.00 C ATOM 477 CD LYS A 30 12.613 -6.859 1.619 1.00 0.00 C ATOM 478 CE LYS A 30 14.104 -7.123 1.387 1.00 0.00 C ATOM 479 NZ LYS A 30 14.331 -8.259 0.474 1.00 0.00 N ATOM 0 H LYS A 30 8.075 -5.941 0.718 1.00 0.00 H new ATOM 0 HA LYS A 30 9.978 -5.334 -1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.280 -5.394 1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.010 -7.125 1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.997 -7.330 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.310 -5.626 -0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.497 -6.037 2.326 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.156 -7.738 2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.570 -6.228 0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.589 -7.324 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.193 -8.766 0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.518 -8.907 0.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.442 -7.906 -0.498 1.00 0.00 H new ATOM 493 N GLU A 31 9.180 -8.541 -1.014 1.00 0.00 N ATOM 494 CA GLU A 31 9.276 -9.839 -1.667 1.00 0.00 C ATOM 495 C GLU A 31 8.380 -9.915 -2.907 1.00 0.00 C ATOM 496 O GLU A 31 8.723 -10.625 -3.851 1.00 0.00 O ATOM 497 CB GLU A 31 8.975 -10.964 -0.668 1.00 0.00 C ATOM 498 CG GLU A 31 9.962 -11.001 0.511 1.00 0.00 C ATOM 499 CD GLU A 31 11.421 -11.125 0.078 1.00 0.00 C ATOM 500 OE1 GLU A 31 12.213 -10.226 0.363 1.00 0.00 O ATOM 501 OE2 GLU A 31 11.749 -12.255 -0.610 1.00 0.00 O ATOM 0 H GLU A 31 8.709 -8.574 -0.110 1.00 0.00 H new ATOM 0 HA GLU A 31 10.300 -9.970 -2.017 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.963 -10.840 -0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.003 -11.921 -1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.843 -10.094 1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.711 -11.841 1.159 1.00 0.00 H new ATOM 509 N LYS A 32 7.272 -9.160 -2.940 1.00 0.00 N ATOM 510 CA LYS A 32 6.480 -8.995 -4.155 1.00 0.00 C ATOM 511 C LYS A 32 7.277 -8.277 -5.256 1.00 0.00 C ATOM 512 O LYS A 32 6.924 -8.394 -6.428 1.00 0.00 O ATOM 513 CB LYS A 32 5.189 -8.218 -3.858 1.00 0.00 C ATOM 514 CG LYS A 32 4.040 -9.119 -3.388 1.00 0.00 C ATOM 515 CD LYS A 32 2.723 -8.350 -3.546 1.00 0.00 C ATOM 516 CE LYS A 32 1.518 -9.173 -3.082 1.00 0.00 C ATOM 517 NZ LYS A 32 0.258 -8.445 -3.319 1.00 0.00 N ATOM 0 H LYS A 32 6.908 -8.654 -2.132 1.00 0.00 H new ATOM 0 HA LYS A 32 6.224 -9.992 -4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.391 -7.468 -3.093 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.879 -7.683 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.015 -10.038 -3.974 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.187 -9.409 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.773 -7.425 -2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.590 -8.070 -4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.497 -10.125 -3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.616 -9.401 -2.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.527 -9.124 -3.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.080 -7.793 -2.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.331 -7.905 -4.205 1.00 0.00 H new ATOM 531 N GLY A 33 8.335 -7.538 -4.898 1.00 0.00 N ATOM 532 CA GLY A 33 9.170 -6.814 -5.845 1.00 0.00 C ATOM 533 C GLY A 33 8.612 -5.424 -6.161 1.00 0.00 C ATOM 534 O GLY A 33 9.008 -4.822 -7.157 1.00 0.00 O ATOM 0 H GLY A 33 8.633 -7.429 -3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.177 -6.716 -5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.253 -7.389 -6.767 1.00 0.00 H new ATOM 538 N LEU A 34 7.689 -4.924 -5.330 1.00 0.00 N ATOM 539 CA LEU A 34 7.059 -3.623 -5.501 1.00 0.00 C ATOM 540 C LEU A 34 7.969 -2.553 -4.905 1.00 0.00 C ATOM 541 O LEU A 34 8.348 -1.608 -5.595 1.00 0.00 O ATOM 542 CB LEU A 34 5.695 -3.624 -4.797 1.00 0.00 C ATOM 543 CG LEU A 34 4.713 -4.658 -5.366 1.00 0.00 C ATOM 544 CD1 LEU A 34 3.537 -4.810 -4.397 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.208 -4.252 -6.752 1.00 0.00 C ATOM 0 H LEU A 34 7.358 -5.427 -4.507 1.00 0.00 H new ATOM 0 HA LEU A 34 6.905 -3.412 -6.559 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.843 -3.821 -3.735 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.252 -2.631 -4.878 1.00 0.00 H new ATOM 0 HG LEU A 34 5.233 -5.610 -5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.833 -5.543 -4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.905 -5.146 -3.428 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.035 -3.850 -4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.515 -5.008 -7.123 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.696 -3.292 -6.686 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.052 -4.167 -7.436 1.00 0.00 H new ATOM 557 N PHE A 35 8.307 -2.734 -3.623 1.00 0.00 N ATOM 558 CA PHE A 35 9.154 -1.865 -2.808 1.00 0.00 C ATOM 559 C PHE A 35 8.470 -0.537 -2.463 1.00 0.00 C ATOM 560 O PHE A 35 8.959 0.116 -1.517 1.00 0.00 O ATOM 561 CB PHE A 35 10.523 -1.640 -3.465 1.00 0.00 C ATOM 562 CG PHE A 35 11.227 -2.917 -3.889 1.00 0.00 C ATOM 563 CD1 PHE A 35 11.771 -3.776 -2.915 1.00 0.00 C ATOM 564 CD2 PHE A 35 11.330 -3.254 -5.252 1.00 0.00 C ATOM 565 CE1 PHE A 35 12.404 -4.970 -3.302 1.00 0.00 C ATOM 566 CE2 PHE A 35 11.971 -4.443 -5.638 1.00 0.00 C ATOM 567 CZ PHE A 35 12.506 -5.303 -4.663 1.00 0.00 C ATOM 568 OXT PHE A 35 7.457 -0.199 -3.113 1.00 0.00 O ATOM 0 H PHE A 35 7.974 -3.542 -3.097 1.00 0.00 H new ATOM 0 HA PHE A 35 9.320 -2.384 -1.864 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.393 -1.002 -4.339 1.00 0.00 H new ATOM 0 HB3 PHE A 35 11.164 -1.099 -2.768 1.00 0.00 H new ATOM 0 HD1 PHE A 35 11.702 -3.517 -1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.915 -2.597 -6.002 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.812 -5.632 -2.552 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.053 -4.697 -6.685 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.995 -6.219 -4.960 1.00 0.00 H new TER 578 PHE A 35