USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 317 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.117 X(o=-0.12,f=0.013) USER MOD Single : A 1 ASP N :NH3+ 180:sc= -0.103 (180deg=-0.103) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 143:sc= 0.318 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 15 GLN : amide:sc= -0.6 K(o=-0.6,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 135:sc= 0.125 USER MOD Single : A 27 ASN : amide:sc= -0.44 K(o=-0.44,f=-2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -16.845 0.925 13.220 1.00 0.00 N ATOM 2 CA ASP A 1 -18.207 0.817 13.794 1.00 0.00 C ATOM 3 C ASP A 1 -18.239 0.241 15.211 1.00 0.00 C ATOM 4 O ASP A 1 -19.303 0.107 15.805 1.00 0.00 O ATOM 5 CB ASP A 1 -19.133 0.015 12.865 1.00 0.00 C ATOM 6 CG ASP A 1 -20.211 0.885 12.240 1.00 0.00 C ATOM 7 OD1 ASP A 1 -20.131 1.185 11.054 1.00 0.00 O ATOM 8 OD2 ASP A 1 -21.145 1.385 13.088 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.903 1.322 12.261 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.265 1.547 13.818 1.00 0.00 H new ATOM 0 H3 ASP A 1 -16.410 -0.019 13.178 1.00 0.00 H new ATOM 0 HA ASP A 1 -18.574 1.840 13.875 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -18.541 -0.449 12.077 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -19.601 -0.792 13.429 1.00 0.00 H new ATOM 16 N ALA A 2 -17.068 -0.105 15.741 1.00 0.00 N ATOM 17 CA ALA A 2 -16.910 -0.722 17.055 1.00 0.00 C ATOM 18 C ALA A 2 -15.458 -0.572 17.505 1.00 0.00 C ATOM 19 O ALA A 2 -14.698 -1.535 17.507 1.00 0.00 O ATOM 20 CB ALA A 2 -17.341 -2.194 16.995 1.00 0.00 C ATOM 0 H ALA A 2 -16.182 0.040 15.257 1.00 0.00 H new ATOM 0 HA ALA A 2 -17.547 -0.225 17.786 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.221 -2.649 17.978 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.386 -2.255 16.692 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.722 -2.725 16.272 1.00 0.00 H new ATOM 26 N GLU A 3 -15.037 0.665 17.786 1.00 0.00 N ATOM 27 CA GLU A 3 -13.678 1.042 18.173 1.00 0.00 C ATOM 28 C GLU A 3 -12.623 0.849 17.079 1.00 0.00 C ATOM 29 O GLU A 3 -11.476 1.256 17.254 1.00 0.00 O ATOM 30 CB GLU A 3 -13.254 0.424 19.520 1.00 0.00 C ATOM 31 CG GLU A 3 -13.913 1.105 20.730 1.00 0.00 C ATOM 32 CD GLU A 3 -15.401 0.816 20.854 1.00 0.00 C ATOM 33 OE1 GLU A 3 -16.208 1.531 20.266 1.00 0.00 O ATOM 34 OE2 GLU A 3 -15.744 -0.106 21.790 1.00 0.00 O ATOM 0 H GLU A 3 -15.666 1.467 17.747 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.725 2.121 18.317 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.510 -0.636 19.523 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.171 0.491 19.619 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -13.410 0.777 21.640 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.765 2.182 20.655 1.00 0.00 H new ATOM 42 N PHE A 4 -13.020 0.327 15.921 1.00 0.00 N ATOM 43 CA PHE A 4 -12.151 0.184 14.763 1.00 0.00 C ATOM 44 C PHE A 4 -11.574 1.530 14.341 1.00 0.00 C ATOM 45 O PHE A 4 -10.423 1.608 13.929 1.00 0.00 O ATOM 46 CB PHE A 4 -12.876 -0.516 13.604 1.00 0.00 C ATOM 47 CG PHE A 4 -12.998 -2.019 13.782 1.00 0.00 C ATOM 48 CD1 PHE A 4 -14.045 -2.568 14.542 1.00 0.00 C ATOM 49 CD2 PHE A 4 -12.002 -2.865 13.260 1.00 0.00 C ATOM 50 CE1 PHE A 4 -14.069 -3.945 14.824 1.00 0.00 C ATOM 51 CE2 PHE A 4 -12.031 -4.245 13.528 1.00 0.00 C ATOM 52 CZ PHE A 4 -13.060 -4.784 14.319 1.00 0.00 C ATOM 0 H PHE A 4 -13.969 -0.012 15.762 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.314 -0.453 15.048 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.873 -0.089 13.500 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.343 -0.311 12.676 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.834 -1.930 14.911 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -11.212 -2.452 12.651 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.863 -4.359 15.429 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.263 -4.890 13.126 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.076 -5.841 14.539 1.00 0.00 H new ATOM 62 N ARG A 5 -12.355 2.600 14.460 1.00 0.00 N ATOM 63 CA ARG A 5 -11.831 3.934 14.195 1.00 0.00 C ATOM 64 C ARG A 5 -10.743 4.287 15.212 1.00 0.00 C ATOM 65 O ARG A 5 -9.612 4.578 14.827 1.00 0.00 O ATOM 66 CB ARG A 5 -12.930 5.001 14.078 1.00 0.00 C ATOM 67 CG ARG A 5 -14.096 4.857 15.061 1.00 0.00 C ATOM 68 CD ARG A 5 -14.962 6.121 15.001 1.00 0.00 C ATOM 69 NE ARG A 5 -16.340 5.851 15.433 1.00 0.00 N ATOM 70 CZ ARG A 5 -17.284 5.297 14.657 1.00 0.00 C ATOM 71 NH1 ARG A 5 -16.989 4.881 13.420 1.00 0.00 N ATOM 72 NH2 ARG A 5 -18.529 5.163 15.126 1.00 0.00 N ATOM 0 H ARG A 5 -13.337 2.571 14.734 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.365 3.921 13.210 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.476 5.982 14.220 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.328 4.978 13.063 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.693 3.980 14.810 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.719 4.707 16.073 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.525 6.893 15.635 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.969 6.511 13.983 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.597 6.102 16.388 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.040 4.984 13.060 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.713 4.461 12.837 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.756 5.481 16.068 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.252 4.743 14.542 1.00 0.00 H new ATOM 86 N HIS A 6 -11.046 4.187 16.510 1.00 0.00 N ATOM 87 CA HIS A 6 -10.094 4.453 17.587 1.00 0.00 C ATOM 88 C HIS A 6 -9.101 3.296 17.777 1.00 0.00 C ATOM 89 O HIS A 6 -8.774 2.924 18.904 1.00 0.00 O ATOM 90 CB HIS A 6 -10.848 4.768 18.888 1.00 0.00 C ATOM 91 CG HIS A 6 -11.422 6.162 18.935 1.00 0.00 C ATOM 92 ND1 HIS A 6 -10.781 7.267 19.467 1.00 0.00 N ATOM 93 CD2 HIS A 6 -12.665 6.550 18.521 1.00 0.00 C ATOM 94 CE1 HIS A 6 -11.622 8.311 19.374 1.00 0.00 C ATOM 95 NE2 HIS A 6 -12.769 7.899 18.801 1.00 0.00 N ATOM 0 H HIS A 6 -11.971 3.916 16.844 1.00 0.00 H new ATOM 0 HA HIS A 6 -9.502 5.325 17.308 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -11.656 4.048 19.012 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -10.170 4.635 19.731 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -13.418 5.925 18.065 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -11.412 9.317 19.705 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -13.580 8.486 18.606 1.00 0.00 H new ATOM 104 N ASP A 7 -8.578 2.747 16.680 1.00 0.00 N ATOM 105 CA ASP A 7 -7.454 1.830 16.686 1.00 0.00 C ATOM 106 C ASP A 7 -7.084 1.483 15.258 1.00 0.00 C ATOM 107 O ASP A 7 -6.082 1.980 14.765 1.00 0.00 O ATOM 108 CB ASP A 7 -7.693 0.567 17.537 1.00 0.00 C ATOM 109 CG ASP A 7 -6.605 0.438 18.589 1.00 0.00 C ATOM 110 OD1 ASP A 7 -5.595 -0.201 18.307 1.00 0.00 O ATOM 111 OD2 ASP A 7 -6.703 1.294 19.641 1.00 0.00 O ATOM 0 H ASP A 7 -8.938 2.937 15.744 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.618 2.337 17.167 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -8.670 0.621 18.017 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.700 -0.316 16.898 1.00 0.00 H new ATOM 117 N SER A 8 -7.882 0.671 14.568 1.00 0.00 N ATOM 118 CA SER A 8 -7.578 0.295 13.199 1.00 0.00 C ATOM 119 C SER A 8 -7.396 1.532 12.320 1.00 0.00 C ATOM 120 O SER A 8 -6.413 1.620 11.603 1.00 0.00 O ATOM 121 CB SER A 8 -8.612 -0.683 12.655 1.00 0.00 C ATOM 122 OG SER A 8 -8.850 -1.681 13.631 1.00 0.00 O ATOM 0 H SER A 8 -8.741 0.264 14.938 1.00 0.00 H new ATOM 0 HA SER A 8 -6.625 -0.234 13.186 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.538 -0.160 12.416 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.254 -1.136 11.731 1.00 0.00 H new ATOM 0 HG SER A 8 -9.799 -1.924 13.625 1.00 0.00 H new ATOM 128 N GLY A 9 -8.280 2.527 12.414 1.00 0.00 N ATOM 129 CA GLY A 9 -8.150 3.758 11.642 1.00 0.00 C ATOM 130 C GLY A 9 -6.862 4.537 11.940 1.00 0.00 C ATOM 131 O GLY A 9 -6.464 5.372 11.132 1.00 0.00 O ATOM 0 H GLY A 9 -9.098 2.501 13.022 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.181 3.516 10.580 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.008 4.398 11.848 1.00 0.00 H new ATOM 135 N TYR A 10 -6.200 4.273 13.074 1.00 0.00 N ATOM 136 CA TYR A 10 -4.898 4.832 13.398 1.00 0.00 C ATOM 137 C TYR A 10 -3.803 3.916 12.840 1.00 0.00 C ATOM 138 O TYR A 10 -2.964 4.318 12.037 1.00 0.00 O ATOM 139 CB TYR A 10 -4.796 4.975 14.925 1.00 0.00 C ATOM 140 CG TYR A 10 -3.512 5.612 15.416 1.00 0.00 C ATOM 141 CD1 TYR A 10 -3.253 6.970 15.152 1.00 0.00 C ATOM 142 CD2 TYR A 10 -2.599 4.861 16.178 1.00 0.00 C ATOM 143 CE1 TYR A 10 -2.108 7.584 15.687 1.00 0.00 C ATOM 144 CE2 TYR A 10 -1.460 5.479 16.720 1.00 0.00 C ATOM 145 CZ TYR A 10 -1.241 6.850 16.514 1.00 0.00 C ATOM 146 OH TYR A 10 -0.142 7.445 17.057 1.00 0.00 O ATOM 0 H TYR A 10 -6.567 3.655 13.798 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.771 5.817 12.948 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.639 5.569 15.278 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.891 3.987 15.376 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.934 7.540 14.538 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.774 3.809 16.346 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.895 8.619 15.463 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.753 4.899 17.295 1.00 0.00 H new ATOM 0 HH TYR A 10 0.346 6.794 17.603 1.00 0.00 H new ATOM 156 N GLU A 11 -3.842 2.658 13.280 1.00 0.00 N ATOM 157 CA GLU A 11 -2.887 1.604 13.001 1.00 0.00 C ATOM 158 C GLU A 11 -2.813 1.254 11.515 1.00 0.00 C ATOM 159 O GLU A 11 -1.815 0.677 11.095 1.00 0.00 O ATOM 160 CB GLU A 11 -3.280 0.356 13.807 1.00 0.00 C ATOM 161 CG GLU A 11 -3.210 0.574 15.330 1.00 0.00 C ATOM 162 CD GLU A 11 -1.782 0.484 15.854 1.00 0.00 C ATOM 163 OE1 GLU A 11 -1.008 1.411 15.639 1.00 0.00 O ATOM 164 OE2 GLU A 11 -1.432 -0.692 16.445 1.00 0.00 O ATOM 0 H GLU A 11 -4.598 2.334 13.883 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.899 1.962 13.292 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.293 0.059 13.535 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.621 -0.468 13.533 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.626 1.551 15.576 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.828 -0.171 15.832 1.00 0.00 H new ATOM 172 N VAL A 12 -3.869 1.553 10.748 1.00 0.00 N ATOM 173 CA VAL A 12 -3.995 1.204 9.342 1.00 0.00 C ATOM 174 C VAL A 12 -2.762 1.649 8.591 1.00 0.00 C ATOM 175 O VAL A 12 -1.833 0.876 8.425 1.00 0.00 O ATOM 176 CB VAL A 12 -5.326 1.712 8.741 1.00 0.00 C ATOM 177 CG1 VAL A 12 -5.643 3.209 8.891 1.00 0.00 C ATOM 178 CG2 VAL A 12 -5.490 1.318 7.267 1.00 0.00 C ATOM 0 H VAL A 12 -4.679 2.059 11.106 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.048 0.120 9.240 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.052 1.197 9.370 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.604 3.426 8.425 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.686 3.468 9.949 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.864 3.796 8.405 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.440 1.698 6.892 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.673 1.743 6.684 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.473 0.232 7.177 1.00 0.00 H new ATOM 188 N HIS A 13 -2.740 2.897 8.155 1.00 0.00 N ATOM 189 CA HIS A 13 -1.680 3.452 7.344 1.00 0.00 C ATOM 190 C HIS A 13 -0.315 3.201 7.970 1.00 0.00 C ATOM 191 O HIS A 13 0.606 2.808 7.261 1.00 0.00 O ATOM 192 CB HIS A 13 -1.885 4.943 7.177 1.00 0.00 C ATOM 193 CG HIS A 13 -3.096 5.334 6.367 1.00 0.00 C ATOM 194 ND1 HIS A 13 -4.242 5.939 6.851 1.00 0.00 N ATOM 195 CD2 HIS A 13 -3.222 5.212 5.010 1.00 0.00 C ATOM 196 CE1 HIS A 13 -5.057 6.164 5.805 1.00 0.00 C ATOM 197 NE2 HIS A 13 -4.457 5.733 4.679 1.00 0.00 N ATOM 0 H HIS A 13 -3.481 3.567 8.363 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.711 2.960 6.372 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.966 5.396 8.165 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -0.998 5.366 6.704 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.497 4.790 4.330 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.036 6.618 5.859 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.849 5.783 3.739 1.00 0.00 H new ATOM 206 N HIS A 14 -0.201 3.409 9.287 1.00 0.00 N ATOM 207 CA HIS A 14 1.005 3.112 10.055 1.00 0.00 C ATOM 208 C HIS A 14 1.668 1.818 9.579 1.00 0.00 C ATOM 209 O HIS A 14 2.891 1.771 9.469 1.00 0.00 O ATOM 210 CB HIS A 14 0.674 3.014 11.549 1.00 0.00 C ATOM 211 CG HIS A 14 0.506 4.326 12.270 1.00 0.00 C ATOM 212 ND1 HIS A 14 0.709 4.501 13.625 1.00 0.00 N ATOM 213 CD2 HIS A 14 0.268 5.554 11.712 1.00 0.00 C ATOM 214 CE1 HIS A 14 0.623 5.816 13.884 1.00 0.00 C ATOM 215 NE2 HIS A 14 0.341 6.472 12.742 1.00 0.00 N ATOM 0 H HIS A 14 -0.957 3.794 9.853 1.00 0.00 H new ATOM 0 HA HIS A 14 1.709 3.929 9.896 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.245 2.439 11.661 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.466 2.449 12.041 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.064 5.763 10.672 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.758 6.274 14.853 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.204 7.479 12.652 1.00 0.00 H new ATOM 224 N GLN A 15 0.866 0.785 9.287 1.00 0.00 N ATOM 225 CA GLN A 15 1.344 -0.483 8.776 1.00 0.00 C ATOM 226 C GLN A 15 1.094 -0.661 7.285 1.00 0.00 C ATOM 227 O GLN A 15 2.012 -1.050 6.574 1.00 0.00 O ATOM 228 CB GLN A 15 0.811 -1.607 9.677 1.00 0.00 C ATOM 229 CG GLN A 15 0.965 -3.020 9.101 1.00 0.00 C ATOM 230 CD GLN A 15 -0.207 -3.397 8.197 1.00 0.00 C ATOM 231 OE1 GLN A 15 -0.049 -3.560 6.995 1.00 0.00 O ATOM 232 NE2 GLN A 15 -1.402 -3.521 8.767 1.00 0.00 N ATOM 0 H GLN A 15 -0.147 0.819 9.405 1.00 0.00 H new ATOM 0 HA GLN A 15 2.432 -0.518 8.828 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.329 -1.562 10.635 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.245 -1.424 9.876 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.895 -3.082 8.535 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.040 -3.739 9.917 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.505 -3.380 9.772 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.216 -3.758 8.199 1.00 0.00 H new ATOM 241 N LYS A 16 -0.101 -0.354 6.791 1.00 0.00 N ATOM 242 CA LYS A 16 -0.415 -0.338 5.357 1.00 0.00 C ATOM 243 C LYS A 16 0.730 0.265 4.536 1.00 0.00 C ATOM 244 O LYS A 16 1.055 -0.251 3.468 1.00 0.00 O ATOM 245 CB LYS A 16 -1.785 0.329 5.061 1.00 0.00 C ATOM 246 CG LYS A 16 -1.800 1.545 4.110 1.00 0.00 C ATOM 247 CD LYS A 16 -1.676 1.175 2.622 1.00 0.00 C ATOM 248 CE LYS A 16 -3.039 1.194 1.920 1.00 0.00 C ATOM 249 NZ LYS A 16 -2.914 0.845 0.493 1.00 0.00 N ATOM 0 H LYS A 16 -0.895 -0.105 7.381 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.515 -1.375 5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.445 -0.431 4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.219 0.641 6.011 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.726 2.100 4.260 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.981 2.213 4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.002 1.874 2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.232 0.184 2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.712 0.491 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.486 2.184 2.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.853 0.867 0.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.290 1.531 0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.510 -0.109 0.403 1.00 0.00 H new ATOM 263 N LEU A 17 1.355 1.344 5.024 1.00 0.00 N ATOM 264 CA LEU A 17 2.344 2.061 4.227 1.00 0.00 C ATOM 265 C LEU A 17 3.618 1.218 4.146 1.00 0.00 C ATOM 266 O LEU A 17 4.291 1.196 3.119 1.00 0.00 O ATOM 267 CB LEU A 17 2.566 3.494 4.754 1.00 0.00 C ATOM 268 CG LEU A 17 2.520 4.571 3.654 1.00 0.00 C ATOM 269 CD1 LEU A 17 2.376 5.961 4.288 1.00 0.00 C ATOM 270 CD2 LEU A 17 3.768 4.548 2.765 1.00 0.00 C ATOM 0 H LEU A 17 1.193 1.731 5.954 1.00 0.00 H new ATOM 0 HA LEU A 17 1.980 2.200 3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.806 3.719 5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.532 3.541 5.257 1.00 0.00 H new ATOM 0 HG LEU A 17 1.657 4.351 3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.344 6.717 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.455 6.002 4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.227 6.152 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.688 5.325 2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.653 4.727 3.376 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.852 3.575 2.281 1.00 0.00 H new ATOM 282 N VAL A 18 3.904 0.466 5.213 1.00 0.00 N ATOM 283 CA VAL A 18 5.002 -0.479 5.252 1.00 0.00 C ATOM 284 C VAL A 18 4.660 -1.680 4.367 1.00 0.00 C ATOM 285 O VAL A 18 5.384 -1.990 3.424 1.00 0.00 O ATOM 286 CB VAL A 18 5.308 -0.869 6.707 1.00 0.00 C ATOM 287 CG1 VAL A 18 6.333 -2.006 6.809 1.00 0.00 C ATOM 288 CG2 VAL A 18 5.813 0.346 7.498 1.00 0.00 C ATOM 0 H VAL A 18 3.368 0.504 6.080 1.00 0.00 H new ATOM 0 HA VAL A 18 5.912 -0.029 4.855 1.00 0.00 H new ATOM 0 HB VAL A 18 4.371 -1.226 7.135 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.512 -2.241 7.858 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.948 -2.889 6.300 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.268 -1.696 6.342 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.024 0.049 8.525 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.724 0.728 7.036 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.050 1.125 7.495 1.00 0.00 H new ATOM 298 N PHE A 19 3.549 -2.355 4.676 1.00 0.00 N ATOM 299 CA PHE A 19 3.078 -3.544 3.986 1.00 0.00 C ATOM 300 C PHE A 19 3.045 -3.326 2.477 1.00 0.00 C ATOM 301 O PHE A 19 3.640 -4.104 1.741 1.00 0.00 O ATOM 302 CB PHE A 19 1.699 -3.955 4.518 1.00 0.00 C ATOM 303 CG PHE A 19 0.975 -4.966 3.647 1.00 0.00 C ATOM 304 CD1 PHE A 19 1.467 -6.278 3.539 1.00 0.00 C ATOM 305 CD2 PHE A 19 -0.107 -4.556 2.841 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.886 -7.177 2.627 1.00 0.00 C ATOM 307 CE2 PHE A 19 -0.692 -5.459 1.935 1.00 0.00 C ATOM 308 CZ PHE A 19 -0.191 -6.767 1.824 1.00 0.00 C ATOM 0 H PHE A 19 2.936 -2.073 5.441 1.00 0.00 H new ATOM 0 HA PHE A 19 3.777 -4.357 4.183 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.817 -4.372 5.518 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.078 -3.064 4.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.293 -6.596 4.158 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.487 -3.548 2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.268 -8.184 2.544 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.526 -5.147 1.325 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.634 -7.457 1.121 1.00 0.00 H new ATOM 318 N PHE A 20 2.358 -2.282 2.008 1.00 0.00 N ATOM 319 CA PHE A 20 2.197 -2.052 0.581 1.00 0.00 C ATOM 320 C PHE A 20 3.557 -1.842 -0.075 1.00 0.00 C ATOM 321 O PHE A 20 3.886 -2.494 -1.065 1.00 0.00 O ATOM 322 CB PHE A 20 1.278 -0.851 0.334 1.00 0.00 C ATOM 323 CG PHE A 20 0.533 -0.892 -0.986 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.442 -1.885 -1.207 1.00 0.00 C ATOM 325 CD2 PHE A 20 0.760 0.094 -1.965 1.00 0.00 C ATOM 326 CE1 PHE A 20 -1.174 -1.902 -2.406 1.00 0.00 C ATOM 327 CE2 PHE A 20 0.018 0.082 -3.159 1.00 0.00 C ATOM 328 CZ PHE A 20 -0.947 -0.916 -3.382 1.00 0.00 C ATOM 0 H PHE A 20 1.906 -1.585 2.600 1.00 0.00 H new ATOM 0 HA PHE A 20 1.733 -2.931 0.133 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.552 -0.792 1.145 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.874 0.061 0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.627 -2.635 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.504 0.859 -1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.911 -2.672 -2.578 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.190 0.842 -3.907 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.513 -0.925 -4.302 1.00 0.00 H new ATOM 338 N ALA A 21 4.359 -0.942 0.504 1.00 0.00 N ATOM 339 CA ALA A 21 5.704 -0.664 0.026 1.00 0.00 C ATOM 340 C ALA A 21 6.500 -1.962 -0.089 1.00 0.00 C ATOM 341 O ALA A 21 7.137 -2.198 -1.109 1.00 0.00 O ATOM 342 CB ALA A 21 6.391 0.319 0.978 1.00 0.00 C ATOM 0 H ALA A 21 4.087 -0.389 1.317 1.00 0.00 H new ATOM 0 HA ALA A 21 5.653 -0.212 -0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.399 0.528 0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.820 1.247 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.443 -0.117 1.976 1.00 0.00 H new ATOM 348 N GLU A 22 6.438 -2.826 0.927 1.00 0.00 N ATOM 349 CA GLU A 22 7.050 -4.145 0.887 1.00 0.00 C ATOM 350 C GLU A 22 6.497 -4.989 -0.257 1.00 0.00 C ATOM 351 O GLU A 22 7.247 -5.562 -1.043 1.00 0.00 O ATOM 352 CB GLU A 22 6.840 -4.847 2.243 1.00 0.00 C ATOM 353 CG GLU A 22 8.121 -4.876 3.089 1.00 0.00 C ATOM 354 CD GLU A 22 9.142 -5.878 2.563 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.774 -6.819 1.869 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.430 -5.665 2.932 1.00 0.00 O ATOM 0 H GLU A 22 5.957 -2.623 1.804 1.00 0.00 H new ATOM 0 HA GLU A 22 8.118 -4.027 0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.053 -4.335 2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.497 -5.867 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.566 -3.881 3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.867 -5.127 4.119 1.00 0.00 H new ATOM 364 N ASP A 23 5.175 -5.070 -0.333 1.00 0.00 N ATOM 365 CA ASP A 23 4.466 -5.922 -1.271 1.00 0.00 C ATOM 366 C ASP A 23 4.691 -5.468 -2.712 1.00 0.00 C ATOM 367 O ASP A 23 4.443 -6.248 -3.626 1.00 0.00 O ATOM 368 CB ASP A 23 2.971 -5.989 -0.918 1.00 0.00 C ATOM 369 CG ASP A 23 2.301 -7.275 -1.394 1.00 0.00 C ATOM 370 OD1 ASP A 23 1.766 -7.999 -0.558 1.00 0.00 O ATOM 371 OD2 ASP A 23 2.212 -7.481 -2.736 1.00 0.00 O ATOM 0 H ASP A 23 4.554 -4.532 0.271 1.00 0.00 H new ATOM 0 HA ASP A 23 4.870 -6.931 -1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.855 -5.904 0.162 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.460 -5.134 -1.362 1.00 0.00 H new ATOM 377 N VAL A 24 5.119 -4.221 -2.920 1.00 0.00 N ATOM 378 CA VAL A 24 5.598 -3.726 -4.200 1.00 0.00 C ATOM 379 C VAL A 24 7.087 -4.031 -4.346 1.00 0.00 C ATOM 380 O VAL A 24 7.519 -4.692 -5.291 1.00 0.00 O ATOM 381 CB VAL A 24 5.273 -2.225 -4.324 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.945 -1.580 -5.544 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.755 -2.020 -4.432 1.00 0.00 C ATOM 0 H VAL A 24 5.140 -3.516 -2.183 1.00 0.00 H new ATOM 0 HA VAL A 24 5.091 -4.232 -5.022 1.00 0.00 H new ATOM 0 HB VAL A 24 5.662 -1.744 -3.426 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.685 -0.522 -5.586 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.027 -1.684 -5.461 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.602 -2.075 -6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.537 -0.956 -4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.379 -2.541 -5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.270 -2.418 -3.541 1.00 0.00 H new ATOM 393 N GLY A 25 7.872 -3.528 -3.398 1.00 0.00 N ATOM 394 CA GLY A 25 9.323 -3.512 -3.442 1.00 0.00 C ATOM 395 C GLY A 25 9.862 -4.921 -3.632 1.00 0.00 C ATOM 396 O GLY A 25 10.640 -5.179 -4.548 1.00 0.00 O ATOM 0 H GLY A 25 7.497 -3.106 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.662 -2.873 -4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.717 -3.086 -2.519 1.00 0.00 H new ATOM 400 N SER A 26 9.396 -5.849 -2.795 1.00 0.00 N ATOM 401 CA SER A 26 9.792 -7.242 -2.843 1.00 0.00 C ATOM 402 C SER A 26 8.873 -8.050 -3.756 1.00 0.00 C ATOM 403 O SER A 26 8.650 -9.233 -3.515 1.00 0.00 O ATOM 404 CB SER A 26 9.837 -7.804 -1.419 1.00 0.00 C ATOM 405 OG SER A 26 10.695 -7.009 -0.621 1.00 0.00 O ATOM 0 H SER A 26 8.723 -5.643 -2.057 1.00 0.00 H new ATOM 0 HA SER A 26 10.790 -7.319 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.835 -7.818 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.191 -8.835 -1.435 1.00 0.00 H new ATOM 0 HG SER A 26 10.264 -6.825 0.240 1.00 0.00 H new ATOM 411 N ASN A 27 8.353 -7.422 -4.814 1.00 0.00 N ATOM 412 CA ASN A 27 7.539 -8.081 -5.822 1.00 0.00 C ATOM 413 C ASN A 27 7.643 -7.349 -7.159 1.00 0.00 C ATOM 414 O ASN A 27 6.715 -7.332 -7.970 1.00 0.00 O ATOM 415 CB ASN A 27 6.095 -8.144 -5.323 1.00 0.00 C ATOM 416 CG ASN A 27 5.243 -9.156 -6.073 1.00 0.00 C ATOM 417 OD1 ASN A 27 5.754 -10.066 -6.717 1.00 0.00 O ATOM 418 ND2 ASN A 27 3.924 -9.013 -5.977 1.00 0.00 N ATOM 0 H ASN A 27 8.491 -6.427 -4.991 1.00 0.00 H new ATOM 0 HA ASN A 27 7.899 -9.096 -5.987 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.095 -8.395 -4.262 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.642 -7.157 -5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.304 -9.672 -6.448 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.533 -8.244 -5.433 1.00 0.00 H new ATOM 425 N LYS A 28 8.808 -6.749 -7.407 1.00 0.00 N ATOM 426 CA LYS A 28 9.037 -5.929 -8.577 1.00 0.00 C ATOM 427 C LYS A 28 8.844 -6.756 -9.835 1.00 0.00 C ATOM 428 O LYS A 28 8.197 -6.307 -10.770 1.00 0.00 O ATOM 429 CB LYS A 28 10.409 -5.239 -8.532 1.00 0.00 C ATOM 430 CG LYS A 28 10.216 -3.735 -8.314 1.00 0.00 C ATOM 431 CD LYS A 28 11.554 -2.983 -8.348 1.00 0.00 C ATOM 432 CE LYS A 28 11.365 -1.614 -9.012 1.00 0.00 C ATOM 433 NZ LYS A 28 12.594 -0.806 -8.950 1.00 0.00 N ATOM 0 H LYS A 28 9.618 -6.824 -6.792 1.00 0.00 H new ATOM 0 HA LYS A 28 8.300 -5.126 -8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.013 -5.659 -7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.948 -5.416 -9.463 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.555 -3.337 -9.084 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.727 -3.566 -7.355 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.936 -2.856 -7.335 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.294 -3.565 -8.897 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.072 -1.751 -10.053 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.553 -1.080 -8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.429 0.113 -9.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.860 -0.654 -7.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.363 -1.305 -9.442 1.00 0.00 H new ATOM 447 N GLY A 29 9.337 -7.993 -9.805 1.00 0.00 N ATOM 448 CA GLY A 29 9.121 -9.000 -10.836 1.00 0.00 C ATOM 449 C GLY A 29 7.660 -9.085 -11.290 1.00 0.00 C ATOM 450 O GLY A 29 7.402 -9.405 -12.448 1.00 0.00 O ATOM 0 H GLY A 29 9.916 -8.330 -9.036 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.751 -8.773 -11.696 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.436 -9.973 -10.458 1.00 0.00 H new ATOM 454 N ALA A 30 6.712 -8.802 -10.389 1.00 0.00 N ATOM 455 CA ALA A 30 5.289 -8.822 -10.692 1.00 0.00 C ATOM 456 C ALA A 30 4.811 -7.440 -11.137 1.00 0.00 C ATOM 457 O ALA A 30 4.092 -7.326 -12.124 1.00 0.00 O ATOM 458 CB ALA A 30 4.494 -9.318 -9.485 1.00 0.00 C ATOM 0 H ALA A 30 6.920 -8.551 -9.422 1.00 0.00 H new ATOM 0 HA ALA A 30 5.120 -9.514 -11.517 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.431 -9.327 -9.728 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.816 -10.327 -9.227 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.667 -8.654 -8.638 1.00 0.00 H new ATOM 464 N ILE A 31 5.197 -6.388 -10.404 1.00 0.00 N ATOM 465 CA ILE A 31 4.795 -5.017 -10.718 1.00 0.00 C ATOM 466 C ILE A 31 5.343 -4.538 -12.075 1.00 0.00 C ATOM 467 O ILE A 31 4.802 -3.627 -12.702 1.00 0.00 O ATOM 468 CB ILE A 31 5.106 -4.084 -9.524 1.00 0.00 C ATOM 469 CG1 ILE A 31 4.012 -4.185 -8.441 1.00 0.00 C ATOM 470 CG2 ILE A 31 5.210 -2.606 -9.932 1.00 0.00 C ATOM 471 CD1 ILE A 31 4.065 -5.465 -7.604 1.00 0.00 C ATOM 0 H ILE A 31 5.794 -6.466 -9.581 1.00 0.00 H new ATOM 0 HA ILE A 31 3.714 -4.987 -10.855 1.00 0.00 H new ATOM 0 HB ILE A 31 6.070 -4.419 -9.140 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.097 -3.326 -7.775 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.036 -4.120 -8.921 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.429 -2.000 -9.053 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.009 -2.486 -10.664 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.266 -2.282 -10.369 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.261 -5.452 -6.868 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.947 -6.331 -8.255 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.025 -5.525 -7.091 1.00 0.00 H new ATOM 483 N ILE A 32 6.431 -5.162 -12.512 1.00 0.00 N ATOM 484 CA ILE A 32 7.127 -4.925 -13.769 1.00 0.00 C ATOM 485 C ILE A 32 6.198 -5.042 -14.987 1.00 0.00 C ATOM 486 O ILE A 32 5.051 -5.478 -14.906 1.00 0.00 O ATOM 487 CB ILE A 32 8.385 -5.830 -13.821 1.00 0.00 C ATOM 488 CG1 ILE A 32 9.584 -5.021 -13.290 1.00 0.00 C ATOM 489 CG2 ILE A 32 8.729 -6.464 -15.180 1.00 0.00 C ATOM 490 CD1 ILE A 32 10.862 -5.850 -13.125 1.00 0.00 C ATOM 0 H ILE A 32 6.879 -5.894 -11.961 1.00 0.00 H new ATOM 0 HA ILE A 32 7.468 -3.891 -13.815 1.00 0.00 H new ATOM 0 HB ILE A 32 8.149 -6.692 -13.196 1.00 0.00 H new ATOM 0 HG12 ILE A 32 9.783 -4.194 -13.972 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.318 -4.584 -12.328 1.00 0.00 H new ATOM 0 HG21 ILE A 32 9.628 -7.072 -15.081 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.901 -7.092 -15.508 1.00 0.00 H new ATOM 0 HG23 ILE A 32 8.902 -5.678 -15.915 1.00 0.00 H new ATOM 0 HD11 ILE A 32 11.662 -5.214 -12.748 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.681 -6.661 -12.420 1.00 0.00 H new ATOM 0 HD13 ILE A 32 11.153 -6.266 -14.090 1.00 0.00 H new ATOM 502 N GLY A 33 6.696 -4.607 -16.145 1.00 0.00 N ATOM 503 CA GLY A 33 5.947 -4.630 -17.386 1.00 0.00 C ATOM 504 C GLY A 33 5.068 -3.394 -17.420 1.00 0.00 C ATOM 505 O GLY A 33 5.421 -2.405 -18.056 1.00 0.00 O ATOM 0 H GLY A 33 7.638 -4.227 -16.241 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.624 -4.641 -18.240 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.339 -5.533 -17.449 1.00 0.00 H new ATOM 509 N LEU A 34 3.961 -3.400 -16.678 1.00 0.00 N ATOM 510 CA LEU A 34 3.043 -2.289 -16.625 1.00 0.00 C ATOM 511 C LEU A 34 3.701 -1.036 -16.071 1.00 0.00 C ATOM 512 O LEU A 34 3.327 0.075 -16.427 1.00 0.00 O ATOM 513 CB LEU A 34 1.818 -2.688 -15.805 1.00 0.00 C ATOM 514 CG LEU A 34 0.563 -2.858 -16.665 1.00 0.00 C ATOM 515 CD1 LEU A 34 -0.606 -3.267 -15.761 1.00 0.00 C ATOM 516 CD2 LEU A 34 0.166 -1.579 -17.419 1.00 0.00 C ATOM 0 H LEU A 34 3.684 -4.190 -16.095 1.00 0.00 H new ATOM 0 HA LEU A 34 2.729 -2.046 -17.640 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.024 -3.622 -15.282 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.632 -1.930 -15.044 1.00 0.00 H new ATOM 0 HG LEU A 34 0.790 -3.621 -17.410 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.506 -3.391 -16.364 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.370 -4.208 -15.264 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.775 -2.493 -15.012 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.731 -1.768 -18.009 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.032 -0.781 -16.703 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.979 -1.279 -18.080 1.00 0.00 H new ATOM 528 N MET A 35 4.709 -1.215 -15.228 1.00 0.00 N ATOM 529 CA MET A 35 5.504 -0.105 -14.742 1.00 0.00 C ATOM 530 C MET A 35 6.229 0.562 -15.914 1.00 0.00 C ATOM 531 O MET A 35 6.251 1.785 -16.029 1.00 0.00 O ATOM 532 CB MET A 35 6.457 -0.608 -13.642 1.00 0.00 C ATOM 533 CG MET A 35 6.994 0.551 -12.793 1.00 0.00 C ATOM 534 SD MET A 35 8.444 1.408 -13.474 1.00 0.00 S ATOM 535 CE MET A 35 8.188 3.043 -12.755 1.00 0.00 C ATOM 0 H MET A 35 4.993 -2.126 -14.867 1.00 0.00 H new ATOM 0 HA MET A 35 4.871 0.660 -14.292 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.933 -1.318 -13.002 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.290 -1.144 -14.097 1.00 0.00 H new ATOM 0 HG2 MET A 35 6.194 1.279 -12.655 1.00 0.00 H new ATOM 0 HG3 MET A 35 7.250 0.168 -11.805 1.00 0.00 H new ATOM 0 HE1 MET A 35 8.992 3.708 -13.069 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.232 3.444 -13.093 1.00 0.00 H new ATOM 0 HE3 MET A 35 8.185 2.966 -11.668 1.00 0.00 H new ATOM 545 N VAL A 36 6.783 -0.254 -16.814 1.00 0.00 N ATOM 546 CA VAL A 36 7.579 0.210 -17.939 1.00 0.00 C ATOM 547 C VAL A 36 6.670 0.722 -19.062 1.00 0.00 C ATOM 548 O VAL A 36 7.022 1.645 -19.791 1.00 0.00 O ATOM 549 CB VAL A 36 8.510 -0.909 -18.417 1.00 0.00 C ATOM 550 CG1 VAL A 36 9.555 -0.378 -19.408 1.00 0.00 C ATOM 551 CG2 VAL A 36 9.242 -1.588 -17.249 1.00 0.00 C ATOM 0 H VAL A 36 6.686 -1.269 -16.776 1.00 0.00 H new ATOM 0 HA VAL A 36 8.202 1.046 -17.622 1.00 0.00 H new ATOM 0 HB VAL A 36 7.874 -1.644 -18.911 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.201 -1.196 -19.729 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.051 0.048 -20.275 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.157 0.391 -18.924 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.891 -2.375 -17.634 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.843 -0.850 -16.718 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.512 -2.022 -16.565 1.00 0.00 H new ATOM 561 N GLY A 37 5.501 0.101 -19.210 1.00 0.00 N ATOM 562 CA GLY A 37 4.555 0.376 -20.278 1.00 0.00 C ATOM 563 C GLY A 37 3.656 1.553 -19.919 1.00 0.00 C ATOM 564 O GLY A 37 3.377 2.405 -20.756 1.00 0.00 O ATOM 0 H GLY A 37 5.182 -0.626 -18.570 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.094 0.593 -21.200 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.946 -0.508 -20.466 1.00 0.00 H new ATOM 568 N GLY A 38 3.191 1.608 -18.671 1.00 0.00 N ATOM 569 CA GLY A 38 2.271 2.636 -18.223 1.00 0.00 C ATOM 570 C GLY A 38 2.955 3.998 -18.231 1.00 0.00 C ATOM 571 O GLY A 38 2.373 4.983 -18.681 1.00 0.00 O ATOM 0 H GLY A 38 3.446 0.937 -17.946 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.395 2.658 -18.872 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.918 2.405 -17.218 1.00 0.00 H new ATOM 575 N VAL A 39 4.207 4.039 -17.758 1.00 0.00 N ATOM 576 CA VAL A 39 4.931 5.290 -17.535 1.00 0.00 C ATOM 577 C VAL A 39 5.128 6.060 -18.845 1.00 0.00 C ATOM 578 O VAL A 39 5.378 7.263 -18.830 1.00 0.00 O ATOM 579 CB VAL A 39 6.252 5.014 -16.790 1.00 0.00 C ATOM 580 CG1 VAL A 39 7.276 4.296 -17.676 1.00 0.00 C ATOM 581 CG2 VAL A 39 6.880 6.294 -16.226 1.00 0.00 C ATOM 0 H VAL A 39 4.743 3.205 -17.520 1.00 0.00 H new ATOM 0 HA VAL A 39 4.333 5.939 -16.896 1.00 0.00 H new ATOM 0 HB VAL A 39 5.987 4.360 -15.959 1.00 0.00 H new ATOM 0 HG11 VAL A 39 8.190 4.123 -17.108 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.867 3.341 -18.005 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.500 4.913 -18.546 1.00 0.00 H new ATOM 0 HG21 VAL A 39 7.808 6.047 -15.710 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.091 6.986 -17.042 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.188 6.760 -15.525 1.00 0.00 H new ATOM 591 N VAL A 40 5.007 5.361 -19.980 1.00 0.00 N ATOM 592 CA VAL A 40 5.023 5.948 -21.305 1.00 0.00 C ATOM 593 C VAL A 40 4.098 7.168 -21.384 1.00 0.00 C ATOM 594 O VAL A 40 4.465 8.163 -22.007 1.00 0.00 O ATOM 595 CB VAL A 40 4.675 4.894 -22.372 1.00 0.00 C ATOM 596 CG1 VAL A 40 4.646 5.502 -23.782 1.00 0.00 C ATOM 597 CG2 VAL A 40 5.701 3.752 -22.374 1.00 0.00 C ATOM 0 H VAL A 40 4.893 4.347 -19.992 1.00 0.00 H new ATOM 0 HA VAL A 40 6.034 6.301 -21.509 1.00 0.00 H new ATOM 0 HB VAL A 40 3.686 4.514 -22.116 1.00 0.00 H new ATOM 0 HG11 VAL A 40 4.397 4.727 -24.507 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.896 6.292 -23.822 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.625 5.919 -24.019 1.00 0.00 H new ATOM 0 HG21 VAL A 40 5.431 3.022 -23.137 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.691 4.153 -22.590 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.710 3.269 -21.397 1.00 0.00 H new ATOM 607 N ILE A 41 2.903 7.095 -20.782 1.00 0.00 N ATOM 608 CA ILE A 41 1.974 8.212 -20.722 1.00 0.00 C ATOM 609 C ILE A 41 1.866 8.649 -19.258 1.00 0.00 C ATOM 610 O ILE A 41 2.217 7.907 -18.344 1.00 0.00 O ATOM 611 CB ILE A 41 0.608 7.818 -21.310 1.00 0.00 C ATOM 612 CG1 ILE A 41 0.709 6.899 -22.547 1.00 0.00 C ATOM 613 CG2 ILE A 41 -0.240 9.043 -21.697 1.00 0.00 C ATOM 614 CD1 ILE A 41 0.605 5.413 -22.184 1.00 0.00 C ATOM 0 H ILE A 41 2.560 6.251 -20.323 1.00 0.00 H new ATOM 0 HA ILE A 41 2.335 9.047 -21.323 1.00 0.00 H new ATOM 0 HB ILE A 41 0.124 7.268 -20.503 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.083 7.154 -23.251 1.00 0.00 H new ATOM 0 HG13 ILE A 41 1.657 7.080 -23.054 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.194 8.711 -22.107 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.418 9.656 -20.813 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.291 9.631 -22.445 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.682 4.811 -23.089 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.413 5.148 -21.502 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.354 5.222 -21.702 1.00 0.00 H new ATOM 626 N ALA A 42 1.364 9.861 -19.045 1.00 0.00 N ATOM 627 CA ALA A 42 1.156 10.479 -17.745 1.00 0.00 C ATOM 628 C ALA A 42 0.337 11.758 -17.926 1.00 0.00 C ATOM 629 O ALA A 42 -0.043 12.345 -16.889 1.00 0.00 O ATOM 630 CB ALA A 42 2.502 10.772 -17.068 1.00 0.00 C ATOM 631 OXT ALA A 42 0.106 12.125 -19.100 1.00 0.00 O ATOM 0 H ALA A 42 1.078 10.467 -19.814 1.00 0.00 H new ATOM 0 HA ALA A 42 0.606 9.796 -17.097 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.328 11.234 -16.096 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.052 9.841 -16.933 1.00 0.00 H new ATOM 0 HB3 ALA A 42 3.084 11.450 -17.693 1.00 0.00 H new TER 637 ALA A 42