USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -172:sc= 0 (180deg=-0.0874) USER MOD Single : A 4 HIS : no HE2:sc= -1.78! C(o=-1.8!,f=-5.8!) USER MOD Single : A 6 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.38) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -9.82! C(o=-9.8!,f=-7.2!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc=-0.00496 X(o=-0.005,f=-0.19) USER MOD Single : A 13 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.877) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.298 11.337 2.082 1.00 0.00 N ATOM 2 CA ASP A 1 -14.465 10.297 1.082 1.00 0.00 C ATOM 3 C ASP A 1 -14.455 8.929 1.768 1.00 0.00 C ATOM 4 O ASP A 1 -13.738 8.726 2.746 1.00 0.00 O ATOM 5 CB ASP A 1 -13.323 10.322 0.064 1.00 0.00 C ATOM 6 CG ASP A 1 -13.007 11.702 -0.518 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.558 12.101 -1.554 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.142 12.389 0.150 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.439 12.268 1.641 1.00 0.00 H new ATOM 0 H2 ASP A 1 -14.996 11.204 2.841 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.339 11.285 2.480 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.410 10.473 0.569 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.424 9.930 0.539 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.571 9.647 -0.755 1.00 0.00 H new ATOM 14 N ALA A 2 -15.259 8.025 1.228 1.00 0.00 N ATOM 15 CA ALA A 2 -15.352 6.683 1.776 1.00 0.00 C ATOM 16 C ALA A 2 -14.317 5.785 1.094 1.00 0.00 C ATOM 17 O ALA A 2 -13.782 4.867 1.714 1.00 0.00 O ATOM 18 CB ALA A 2 -16.780 6.159 1.605 1.00 0.00 C ATOM 0 H ALA A 2 -15.852 8.196 0.416 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.132 6.689 2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.850 5.152 2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.474 6.815 2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.035 6.137 0.545 1.00 0.00 H new ATOM 24 N GLY A 3 -14.064 6.083 -0.172 1.00 0.00 N ATOM 25 CA GLY A 3 -13.103 5.315 -0.944 1.00 0.00 C ATOM 26 C GLY A 3 -11.670 5.664 -0.537 1.00 0.00 C ATOM 27 O GLY A 3 -10.715 5.131 -1.099 1.00 0.00 O ATOM 0 H GLY A 3 -14.508 6.846 -0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.278 4.250 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.242 5.514 -2.007 1.00 0.00 H new ATOM 31 N HIS A 4 -11.565 6.555 0.438 1.00 0.00 N ATOM 32 CA HIS A 4 -10.265 6.980 0.926 1.00 0.00 C ATOM 33 C HIS A 4 -9.551 5.797 1.582 1.00 0.00 C ATOM 34 O HIS A 4 -8.337 5.831 1.778 1.00 0.00 O ATOM 35 CB HIS A 4 -10.404 8.182 1.864 1.00 0.00 C ATOM 36 CG HIS A 4 -10.318 7.831 3.330 1.00 0.00 C ATOM 37 ND1 HIS A 4 -9.232 7.174 3.881 1.00 0.00 N ATOM 38 CD2 HIS A 4 -11.195 8.052 4.351 1.00 0.00 C ATOM 39 CE1 HIS A 4 -9.455 7.011 5.177 1.00 0.00 C ATOM 40 NE2 HIS A 4 -10.672 7.556 5.466 1.00 0.00 N ATOM 0 H HIS A 4 -12.360 6.994 0.903 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.650 7.313 0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.624 8.906 1.628 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.360 8.670 1.673 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.401 6.867 3.375 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -12.152 8.546 4.267 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.791 6.531 5.880 1.00 0.00 H new ATOM 48 N GLY A 5 -10.335 4.777 1.901 1.00 0.00 N ATOM 49 CA GLY A 5 -9.792 3.585 2.530 1.00 0.00 C ATOM 50 C GLY A 5 -8.994 2.750 1.526 1.00 0.00 C ATOM 51 O GLY A 5 -8.232 1.866 1.915 1.00 0.00 O ATOM 0 H GLY A 5 -11.341 4.752 1.736 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.150 3.870 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.603 2.986 2.943 1.00 0.00 H new ATOM 55 N GLN A 6 -9.196 3.061 0.254 1.00 0.00 N ATOM 56 CA GLN A 6 -8.505 2.350 -0.809 1.00 0.00 C ATOM 57 C GLN A 6 -7.037 2.778 -0.866 1.00 0.00 C ATOM 58 O GLN A 6 -6.191 2.039 -1.367 1.00 0.00 O ATOM 59 CB GLN A 6 -9.194 2.574 -2.156 1.00 0.00 C ATOM 60 CG GLN A 6 -10.531 1.832 -2.219 1.00 0.00 C ATOM 61 CD GLN A 6 -10.319 0.317 -2.187 1.00 0.00 C ATOM 62 OE1 GLN A 6 -9.814 -0.284 -3.120 1.00 0.00 O ATOM 63 NE2 GLN A 6 -10.733 -0.263 -1.063 1.00 0.00 N ATOM 0 H GLN A 6 -9.828 3.795 -0.065 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.544 1.283 -0.591 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.358 3.640 -2.311 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.545 2.231 -2.962 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.158 2.133 -1.380 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.062 2.109 -3.129 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.147 0.301 -0.321 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.636 -1.271 -0.944 1.00 0.00 H new ATOM 72 N ILE A 7 -6.781 3.969 -0.346 1.00 0.00 N ATOM 73 CA ILE A 7 -5.430 4.504 -0.332 1.00 0.00 C ATOM 74 C ILE A 7 -4.611 3.784 0.741 1.00 0.00 C ATOM 75 O ILE A 7 -3.401 3.976 0.839 1.00 0.00 O ATOM 76 CB ILE A 7 -5.457 6.025 -0.166 1.00 0.00 C ATOM 77 CG1 ILE A 7 -5.966 6.706 -1.437 1.00 0.00 C ATOM 78 CG2 ILE A 7 -4.087 6.555 0.260 1.00 0.00 C ATOM 79 CD1 ILE A 7 -6.416 8.140 -1.149 1.00 0.00 C ATOM 0 H ILE A 7 -7.486 4.579 0.069 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.938 4.319 -1.287 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.158 6.269 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.178 6.713 -2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.798 6.136 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.134 7.638 0.371 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.803 6.105 1.211 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.346 6.300 -0.498 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.773 8.601 -2.070 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.220 8.128 -0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.575 8.714 -0.758 1.00 0.00 H new ATOM 91 N SER A 8 -5.306 2.966 1.521 1.00 0.00 N ATOM 92 CA SER A 8 -4.659 2.216 2.583 1.00 0.00 C ATOM 93 C SER A 8 -4.073 0.918 2.024 1.00 0.00 C ATOM 94 O SER A 8 -3.117 0.376 2.578 1.00 0.00 O ATOM 95 CB SER A 8 -5.640 1.910 3.717 1.00 0.00 C ATOM 96 OG SER A 8 -4.972 1.715 4.961 1.00 0.00 O ATOM 0 H SER A 8 -6.310 2.807 1.437 1.00 0.00 H new ATOM 0 HA SER A 8 -3.853 2.826 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.352 2.730 3.812 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.214 1.017 3.469 1.00 0.00 H new ATOM 0 HG SER A 8 -5.632 1.524 5.660 1.00 0.00 H new ATOM 102 N HIS A 9 -4.669 0.458 0.934 1.00 0.00 N ATOM 103 CA HIS A 9 -4.217 -0.766 0.295 1.00 0.00 C ATOM 104 C HIS A 9 -2.862 -0.526 -0.374 1.00 0.00 C ATOM 105 O HIS A 9 -2.187 -1.473 -0.775 1.00 0.00 O ATOM 106 CB HIS A 9 -5.274 -1.292 -0.678 1.00 0.00 C ATOM 107 CG HIS A 9 -5.493 -0.409 -1.883 1.00 0.00 C ATOM 108 ND1 HIS A 9 -6.748 -0.161 -2.412 1.00 0.00 N ATOM 109 CD2 HIS A 9 -4.606 0.281 -2.655 1.00 0.00 C ATOM 110 CE1 HIS A 9 -6.610 0.643 -3.456 1.00 0.00 C ATOM 111 NE2 HIS A 9 -5.281 0.916 -3.605 1.00 0.00 N ATOM 0 H HIS A 9 -5.461 0.911 0.477 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.079 -1.544 1.046 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.979 -2.285 -1.017 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.219 -1.404 -0.146 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.535 0.307 -2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.409 1.017 -4.080 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.874 1.510 -4.327 1.00 0.00 H new ATOM 119 N LYS A 10 -2.505 0.746 -0.474 1.00 0.00 N ATOM 120 CA LYS A 10 -1.243 1.123 -1.087 1.00 0.00 C ATOM 121 C LYS A 10 -0.094 0.759 -0.144 1.00 0.00 C ATOM 122 O LYS A 10 1.063 0.709 -0.560 1.00 0.00 O ATOM 123 CB LYS A 10 -1.263 2.599 -1.491 1.00 0.00 C ATOM 124 CG LYS A 10 -2.025 2.798 -2.802 1.00 0.00 C ATOM 125 CD LYS A 10 -2.083 4.279 -3.184 1.00 0.00 C ATOM 126 CE LYS A 10 -0.771 4.728 -3.831 1.00 0.00 C ATOM 127 NZ LYS A 10 -0.269 5.961 -3.182 1.00 0.00 N ATOM 0 H LYS A 10 -3.068 1.529 -0.141 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.087 0.566 -2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.729 3.189 -0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.242 2.964 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.540 2.232 -3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.037 2.405 -2.702 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.910 4.449 -3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.280 4.880 -2.296 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.027 3.936 -3.746 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.926 4.907 -4.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.622 6.252 -3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.973 6.719 -3.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.102 5.778 -2.172 1.00 0.00 H new ATOM 140 N ARG A 11 -0.452 0.514 1.107 1.00 0.00 N ATOM 141 CA ARG A 11 0.534 0.156 2.112 1.00 0.00 C ATOM 142 C ARG A 11 1.175 -1.191 1.770 1.00 0.00 C ATOM 143 O ARG A 11 2.193 -1.564 2.351 1.00 0.00 O ATOM 144 CB ARG A 11 -0.101 0.073 3.501 1.00 0.00 C ATOM 145 CG ARG A 11 0.038 1.402 4.247 1.00 0.00 C ATOM 146 CD ARG A 11 -1.223 2.253 4.090 1.00 0.00 C ATOM 147 NE ARG A 11 -1.162 3.421 4.996 1.00 0.00 N ATOM 148 CZ ARG A 11 -0.543 4.582 4.694 1.00 0.00 C ATOM 149 NH1 ARG A 11 0.075 4.740 3.504 1.00 0.00 N ATOM 150 NH2 ARG A 11 -0.550 5.561 5.580 1.00 0.00 N ATOM 0 H ARG A 11 -1.412 0.556 1.448 1.00 0.00 H new ATOM 0 HA ARG A 11 1.297 0.934 2.120 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.155 -0.188 3.408 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.374 -0.722 4.075 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.224 1.212 5.304 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.900 1.949 3.865 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.319 2.588 3.057 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.106 1.654 4.314 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.616 3.344 5.906 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.077 3.979 2.825 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.540 5.621 3.284 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.018 5.434 6.477 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.087 6.445 5.367 1.00 0.00 H new ATOM 163 N HIS A 12 0.552 -1.885 0.829 1.00 0.00 N ATOM 164 CA HIS A 12 1.048 -3.183 0.403 1.00 0.00 C ATOM 165 C HIS A 12 2.235 -2.992 -0.544 1.00 0.00 C ATOM 166 O HIS A 12 3.038 -3.904 -0.729 1.00 0.00 O ATOM 167 CB HIS A 12 -0.075 -4.019 -0.214 1.00 0.00 C ATOM 168 CG HIS A 12 -1.016 -4.624 0.800 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.521 -3.912 1.873 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.539 -5.881 0.891 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.311 -4.714 2.573 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.320 -5.933 1.963 1.00 0.00 N ATOM 0 H HIS A 12 -0.292 -1.573 0.349 1.00 0.00 H new ATOM 0 HA HIS A 12 1.404 -3.743 1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.648 -3.392 -0.898 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.366 -4.819 -0.809 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.350 -6.695 0.207 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.852 -4.448 3.469 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.841 -6.751 2.279 1.00 0.00 H new ATOM 180 N LYS A 13 2.306 -1.801 -1.120 1.00 0.00 N ATOM 181 CA LYS A 13 3.380 -1.480 -2.043 1.00 0.00 C ATOM 182 C LYS A 13 4.708 -1.446 -1.283 1.00 0.00 C ATOM 183 O LYS A 13 5.770 -1.629 -1.875 1.00 0.00 O ATOM 184 CB LYS A 13 3.069 -0.184 -2.796 1.00 0.00 C ATOM 185 CG LYS A 13 2.123 -0.445 -3.969 1.00 0.00 C ATOM 186 CD LYS A 13 1.394 0.836 -4.382 1.00 0.00 C ATOM 187 CE LYS A 13 0.325 0.543 -5.436 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.234 1.804 -5.971 1.00 0.00 N ATOM 0 H LYS A 13 1.637 -1.047 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 13 3.470 -2.253 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.618 0.538 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.995 0.259 -3.163 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.687 -0.836 -4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.396 -1.208 -3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.932 1.294 -3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.111 1.556 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.757 -0.043 -6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.472 -0.058 -4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.270 1.792 -5.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.153 2.609 -5.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.021 1.899 -6.975 1.00 0.00 H new ATOM 201 N THR A 14 4.603 -1.210 0.016 1.00 0.00 N ATOM 202 CA THR A 14 5.782 -1.150 0.863 1.00 0.00 C ATOM 203 C THR A 14 6.328 -2.556 1.117 1.00 0.00 C ATOM 204 O THR A 14 7.509 -2.723 1.419 1.00 0.00 O ATOM 205 CB THR A 14 5.407 -0.402 2.144 1.00 0.00 C ATOM 206 OG1 THR A 14 5.412 0.969 1.760 1.00 0.00 O ATOM 207 CG2 THR A 14 6.495 -0.494 3.216 1.00 0.00 C ATOM 0 H THR A 14 3.720 -1.058 0.503 1.00 0.00 H new ATOM 0 HA THR A 14 6.591 -0.605 0.377 1.00 0.00 H new ATOM 0 HB THR A 14 4.474 -0.804 2.539 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.177 1.526 2.532 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.178 0.053 4.104 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.663 -1.539 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.420 -0.062 2.834 1.00 0.00 H new ATOM 215 N ASP A 15 5.441 -3.533 0.988 1.00 0.00 N ATOM 216 CA ASP A 15 5.820 -4.919 1.201 1.00 0.00 C ATOM 217 C ASP A 15 6.629 -5.412 -0.001 1.00 0.00 C ATOM 218 O ASP A 15 7.462 -6.308 0.132 1.00 0.00 O ATOM 219 CB ASP A 15 4.585 -5.812 1.337 1.00 0.00 C ATOM 220 CG ASP A 15 3.907 -5.772 2.708 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.175 -4.824 3.032 1.00 0.00 O ATOM 222 OD2 ASP A 15 4.158 -6.782 3.470 1.00 0.00 O ATOM 0 H ASP A 15 4.462 -3.392 0.739 1.00 0.00 H new ATOM 0 HA ASP A 15 6.407 -4.972 2.118 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.858 -5.519 0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.873 -6.841 1.121 1.00 0.00 H new ATOM 228 N SER A 16 6.355 -4.807 -1.148 1.00 0.00 N ATOM 229 CA SER A 16 7.047 -5.174 -2.371 1.00 0.00 C ATOM 230 C SER A 16 8.469 -4.609 -2.357 1.00 0.00 C ATOM 231 O SER A 16 9.345 -5.109 -3.062 1.00 0.00 O ATOM 232 CB SER A 16 6.290 -4.675 -3.603 1.00 0.00 C ATOM 233 OG SER A 16 6.711 -5.336 -4.793 1.00 0.00 O ATOM 0 H SER A 16 5.663 -4.065 -1.255 1.00 0.00 H new ATOM 0 HA SER A 16 7.095 -6.262 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.221 -4.832 -3.460 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.442 -3.601 -3.712 1.00 0.00 H new ATOM 0 HG SER A 16 6.203 -4.990 -5.556 1.00 0.00 H new ATOM 239 N PHE A 17 8.654 -3.578 -1.548 1.00 0.00 N ATOM 240 CA PHE A 17 9.955 -2.940 -1.432 1.00 0.00 C ATOM 241 C PHE A 17 10.916 -3.799 -0.608 1.00 0.00 C ATOM 242 O PHE A 17 12.133 -3.671 -0.733 1.00 0.00 O ATOM 243 CB PHE A 17 9.738 -1.607 -0.714 1.00 0.00 C ATOM 244 CG PHE A 17 10.371 -0.408 -1.422 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.122 -0.188 -2.741 1.00 0.00 C ATOM 246 CD2 PHE A 17 11.183 0.439 -0.734 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.710 0.924 -3.399 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.771 1.551 -1.392 1.00 0.00 C ATOM 249 CZ PHE A 17 11.522 1.771 -2.710 1.00 0.00 C ATOM 0 H PHE A 17 7.924 -3.167 -0.965 1.00 0.00 H new ATOM 0 HA PHE A 17 10.391 -2.803 -2.422 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.667 -1.431 -0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.147 -1.678 0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.477 -0.860 -3.288 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.381 0.265 0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.513 1.098 -4.447 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.416 2.222 -0.845 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.968 2.618 -3.210 1.00 0.00 H new ATOM 259 N VAL A 18 10.333 -4.657 0.217 1.00 0.00 N ATOM 260 CA VAL A 18 11.122 -5.536 1.062 1.00 0.00 C ATOM 261 C VAL A 18 11.857 -6.553 0.186 1.00 0.00 C ATOM 262 O VAL A 18 12.950 -6.999 0.531 1.00 0.00 O ATOM 263 CB VAL A 18 10.226 -6.192 2.116 1.00 0.00 C ATOM 264 CG1 VAL A 18 11.055 -7.020 3.101 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.387 -5.145 2.849 1.00 0.00 C ATOM 0 H VAL A 18 9.323 -4.762 0.318 1.00 0.00 H new ATOM 0 HA VAL A 18 11.877 -4.968 1.605 1.00 0.00 H new ATOM 0 HB VAL A 18 9.543 -6.868 1.602 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.395 -7.475 3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.589 -7.802 2.560 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.773 -6.373 3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.759 -5.637 3.592 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.046 -4.433 3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.756 -4.618 2.133 1.00 0.00 H new ATOM 275 N GLY A 19 11.227 -6.890 -0.930 1.00 0.00 N ATOM 276 CA GLY A 19 11.808 -7.845 -1.858 1.00 0.00 C ATOM 277 C GLY A 19 12.789 -7.159 -2.810 1.00 0.00 C ATOM 278 O GLY A 19 13.398 -7.811 -3.656 1.00 0.00 O ATOM 0 H GLY A 19 10.320 -6.519 -1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.323 -8.629 -1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.017 -8.327 -2.432 1.00 0.00 H new ATOM 282 N LEU A 20 12.911 -5.850 -2.640 1.00 0.00 N ATOM 283 CA LEU A 20 13.808 -5.068 -3.473 1.00 0.00 C ATOM 284 C LEU A 20 15.190 -5.018 -2.820 1.00 0.00 C ATOM 285 O LEU A 20 16.194 -4.803 -3.498 1.00 0.00 O ATOM 286 CB LEU A 20 13.210 -3.688 -3.755 1.00 0.00 C ATOM 287 CG LEU A 20 13.080 -3.301 -5.230 1.00 0.00 C ATOM 288 CD1 LEU A 20 14.446 -3.293 -5.917 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.082 -4.211 -5.949 1.00 0.00 C ATOM 0 H LEU A 20 12.403 -5.312 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 20 13.933 -5.541 -4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.221 -3.643 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.825 -2.939 -3.256 1.00 0.00 H new ATOM 0 HG LEU A 20 12.687 -2.286 -5.284 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.325 -3.015 -6.964 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.098 -2.572 -5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.891 -4.286 -5.854 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.008 -3.915 -6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.422 -5.245 -5.888 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.104 -4.123 -5.477 1.00 0.00 H new ATOM 301 N MET A 21 15.198 -5.219 -1.511 1.00 0.00 N ATOM 302 CA MET A 21 16.442 -5.199 -0.759 1.00 0.00 C ATOM 303 C MET A 21 17.302 -6.420 -1.089 1.00 0.00 C ATOM 304 O MET A 21 18.496 -6.289 -1.356 1.00 0.00 O ATOM 305 CB MET A 21 16.132 -5.183 0.740 1.00 0.00 C ATOM 306 CG MET A 21 15.607 -3.815 1.176 1.00 0.00 C ATOM 307 SD MET A 21 16.851 -2.960 2.130 1.00 0.00 S ATOM 308 CE MET A 21 16.362 -3.438 3.778 1.00 0.00 C ATOM 0 H MET A 21 14.364 -5.396 -0.952 1.00 0.00 H new ATOM 0 HA MET A 21 16.997 -4.302 -1.034 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.393 -5.950 0.970 1.00 0.00 H new ATOM 0 HB3 MET A 21 17.032 -5.428 1.304 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.338 -3.224 0.301 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.701 -3.936 1.770 1.00 0.00 H new ATOM 0 HE1 MET A 21 17.039 -2.987 4.504 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.345 -3.096 3.969 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.403 -4.523 3.869 1.00 0.00 H new TER 318 MET A 21