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 Set 1.1: A 9 HIS : no HD1:sc= -1.23 K(o=-2.6,f=-5) USER MOD Set 1.2: A 12 HIS :FLIP no HD1:sc= -1.4 F(o=-3.5,f=-2.6) USER MOD Single : A 1 ASP N :NH3+ 144:sc= 1 (180deg=-0.684) USER MOD Single : A 4 HIS : no HD1:sc= -2.46! C(o=-2.5!,f=-2.9!) USER MOD Single : A 6 GLN : amide:sc= -0.347 X(o=-0.35,f=-0.24) USER MOD Single : A 8 SER OG : rot 84:sc= 0.56 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 176:sc= 0 (180deg=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.935 10.924 1.068 1.00 0.00 N ATOM 2 CA ASP A 1 -15.093 9.728 0.259 1.00 0.00 C ATOM 3 C ASP A 1 -14.861 8.493 1.133 1.00 0.00 C ATOM 4 O ASP A 1 -13.924 8.459 1.929 1.00 0.00 O ATOM 5 CB ASP A 1 -14.076 9.697 -0.884 1.00 0.00 C ATOM 6 CG ASP A 1 -12.837 10.567 -0.670 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.933 11.713 -0.205 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.719 10.018 -1.006 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.493 11.673 0.498 1.00 0.00 H new ATOM 0 H2 ASP A 1 -15.867 11.245 1.399 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.331 10.711 1.888 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.101 9.732 -0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.756 8.666 -1.038 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.572 10.017 -1.800 1.00 0.00 H new ATOM 14 N ALA A 2 -15.730 7.509 0.953 1.00 0.00 N ATOM 15 CA ALA A 2 -15.632 6.276 1.715 1.00 0.00 C ATOM 16 C ALA A 2 -14.446 5.457 1.200 1.00 0.00 C ATOM 17 O ALA A 2 -13.746 4.813 1.980 1.00 0.00 O ATOM 18 CB ALA A 2 -16.954 5.511 1.621 1.00 0.00 C ATOM 0 H ALA A 2 -16.505 7.541 0.291 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.453 6.489 2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.880 4.586 2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.759 6.125 2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.166 5.277 0.578 1.00 0.00 H new ATOM 24 N GLY A 3 -14.258 5.508 -0.111 1.00 0.00 N ATOM 25 CA GLY A 3 -13.169 4.779 -0.738 1.00 0.00 C ATOM 26 C GLY A 3 -11.824 5.450 -0.454 1.00 0.00 C ATOM 27 O GLY A 3 -10.781 4.970 -0.897 1.00 0.00 O ATOM 0 H GLY A 3 -14.841 6.042 -0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.153 3.754 -0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.334 4.727 -1.814 1.00 0.00 H new ATOM 31 N HIS A 4 -11.891 6.549 0.282 1.00 0.00 N ATOM 32 CA HIS A 4 -10.691 7.291 0.631 1.00 0.00 C ATOM 33 C HIS A 4 -9.800 6.432 1.529 1.00 0.00 C ATOM 34 O HIS A 4 -8.632 6.754 1.741 1.00 0.00 O ATOM 35 CB HIS A 4 -11.049 8.638 1.263 1.00 0.00 C ATOM 36 CG HIS A 4 -10.056 9.736 0.973 1.00 0.00 C ATOM 37 ND1 HIS A 4 -10.309 11.068 1.247 1.00 0.00 N ATOM 38 CD2 HIS A 4 -8.804 9.686 0.431 1.00 0.00 C ATOM 39 CE1 HIS A 4 -9.253 11.780 0.882 1.00 0.00 C ATOM 40 NE2 HIS A 4 -8.322 10.922 0.375 1.00 0.00 N ATOM 0 H HIS A 4 -12.758 6.944 0.647 1.00 0.00 H new ATOM 0 HA HIS A 4 -10.125 7.519 -0.272 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.031 8.946 0.904 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.130 8.511 2.343 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.293 8.793 0.103 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.148 12.851 0.970 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.406 11.186 0.012 1.00 0.00 H new ATOM 48 N GLY A 5 -10.384 5.355 2.033 1.00 0.00 N ATOM 49 CA GLY A 5 -9.658 4.447 2.904 1.00 0.00 C ATOM 50 C GLY A 5 -8.867 3.421 2.090 1.00 0.00 C ATOM 51 O GLY A 5 -7.988 2.745 2.621 1.00 0.00 O ATOM 0 H GLY A 5 -11.353 5.091 1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.978 5.014 3.540 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.357 3.933 3.563 1.00 0.00 H new ATOM 55 N GLN A 6 -9.208 3.337 0.813 1.00 0.00 N ATOM 56 CA GLN A 6 -8.542 2.405 -0.081 1.00 0.00 C ATOM 57 C GLN A 6 -7.064 2.771 -0.224 1.00 0.00 C ATOM 58 O GLN A 6 -6.256 1.952 -0.661 1.00 0.00 O ATOM 59 CB GLN A 6 -9.231 2.366 -1.446 1.00 0.00 C ATOM 60 CG GLN A 6 -9.466 0.923 -1.900 1.00 0.00 C ATOM 61 CD GLN A 6 -10.471 0.217 -0.988 1.00 0.00 C ATOM 62 OE1 GLN A 6 -11.653 0.518 -0.973 1.00 0.00 O ATOM 63 NE2 GLN A 6 -9.936 -0.736 -0.229 1.00 0.00 N ATOM 0 H GLN A 6 -9.938 3.900 0.375 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.609 1.407 0.352 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.183 2.894 -1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.619 2.887 -2.182 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.834 0.916 -2.926 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.522 0.379 -1.896 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.938 -0.937 -0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.524 -1.265 0.415 1.00 0.00 H new ATOM 72 N ILE A 7 -6.754 4.004 0.153 1.00 0.00 N ATOM 73 CA ILE A 7 -5.386 4.489 0.072 1.00 0.00 C ATOM 74 C ILE A 7 -4.518 3.722 1.072 1.00 0.00 C ATOM 75 O ILE A 7 -3.292 3.735 0.972 1.00 0.00 O ATOM 76 CB ILE A 7 -5.344 6.007 0.258 1.00 0.00 C ATOM 77 CG1 ILE A 7 -4.108 6.608 -0.413 1.00 0.00 C ATOM 78 CG2 ILE A 7 -5.430 6.380 1.740 1.00 0.00 C ATOM 79 CD1 ILE A 7 -4.502 7.708 -1.401 1.00 0.00 C ATOM 0 H ILE A 7 -7.426 4.681 0.515 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.973 4.301 -0.919 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.217 6.436 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.441 7.017 0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.556 5.826 -0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.398 7.464 1.845 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.364 6.003 2.157 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.589 5.939 2.276 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.605 8.119 -1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.150 7.290 -2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.032 8.500 -0.872 1.00 0.00 H new ATOM 91 N SER A 8 -5.187 3.073 2.013 1.00 0.00 N ATOM 92 CA SER A 8 -4.492 2.302 3.030 1.00 0.00 C ATOM 93 C SER A 8 -3.923 1.021 2.417 1.00 0.00 C ATOM 94 O SER A 8 -3.079 0.361 3.022 1.00 0.00 O ATOM 95 CB SER A 8 -5.421 1.966 4.197 1.00 0.00 C ATOM 96 OG SER A 8 -6.081 3.121 4.706 1.00 0.00 O ATOM 0 H SER A 8 -6.204 3.065 2.093 1.00 0.00 H new ATOM 0 HA SER A 8 -3.672 2.907 3.417 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.164 1.239 3.870 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.845 1.497 4.995 1.00 0.00 H new ATOM 0 HG SER A 8 -6.876 3.309 4.164 1.00 0.00 H new ATOM 102 N HIS A 9 -4.406 0.708 1.224 1.00 0.00 N ATOM 103 CA HIS A 9 -3.956 -0.483 0.523 1.00 0.00 C ATOM 104 C HIS A 9 -2.645 -0.185 -0.204 1.00 0.00 C ATOM 105 O HIS A 9 -1.957 -1.100 -0.653 1.00 0.00 O ATOM 106 CB HIS A 9 -5.048 -1.008 -0.412 1.00 0.00 C ATOM 107 CG HIS A 9 -4.741 -2.357 -1.017 1.00 0.00 C ATOM 108 ND1 HIS A 9 -4.702 -3.521 -0.270 1.00 0.00 N ATOM 109 CD2 HIS A 9 -4.462 -2.715 -2.303 1.00 0.00 C ATOM 110 CE1 HIS A 9 -4.410 -4.528 -1.080 1.00 0.00 C ATOM 111 NE2 HIS A 9 -4.261 -4.026 -2.340 1.00 0.00 N ATOM 0 H HIS A 9 -5.105 1.258 0.725 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.760 -1.280 1.240 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.985 -1.074 0.141 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.202 -0.287 -1.215 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.413 -2.045 -3.148 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.308 -5.564 -0.793 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.033 -4.569 -3.173 1.00 0.00 H new ATOM 119 N LYS A 10 -2.336 1.101 -0.298 1.00 0.00 N ATOM 120 CA LYS A 10 -1.118 1.530 -0.964 1.00 0.00 C ATOM 121 C LYS A 10 0.094 1.036 -0.172 1.00 0.00 C ATOM 122 O LYS A 10 1.207 0.999 -0.693 1.00 0.00 O ATOM 123 CB LYS A 10 -1.133 3.045 -1.182 1.00 0.00 C ATOM 124 CG LYS A 10 -0.593 3.781 0.045 1.00 0.00 C ATOM 125 CD LYS A 10 0.937 3.821 0.031 1.00 0.00 C ATOM 126 CE LYS A 10 1.453 5.197 0.460 1.00 0.00 C ATOM 127 NZ LYS A 10 1.780 5.200 1.903 1.00 0.00 N ATOM 0 H LYS A 10 -2.908 1.859 0.076 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.051 1.087 -1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.531 3.296 -2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.150 3.376 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.987 4.797 0.066 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.939 3.286 0.952 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.331 3.056 0.700 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.301 3.587 -0.969 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.338 5.457 -0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.700 5.956 0.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.129 6.140 2.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.927 4.973 2.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.515 4.489 2.094 1.00 0.00 H new ATOM 140 N ARG A 11 -0.164 0.668 1.075 1.00 0.00 N ATOM 141 CA ARG A 11 0.891 0.176 1.944 1.00 0.00 C ATOM 142 C ARG A 11 1.427 -1.160 1.426 1.00 0.00 C ATOM 143 O ARG A 11 2.465 -1.635 1.881 1.00 0.00 O ATOM 144 CB ARG A 11 0.385 -0.006 3.376 1.00 0.00 C ATOM 145 CG ARG A 11 -0.533 -1.226 3.483 1.00 0.00 C ATOM 146 CD ARG A 11 -0.950 -1.473 4.934 1.00 0.00 C ATOM 147 NE ARG A 11 -1.843 -2.650 5.010 1.00 0.00 N ATOM 148 CZ ARG A 11 -3.185 -2.593 4.874 1.00 0.00 C ATOM 149 NH1 ARG A 11 -3.801 -1.411 4.654 1.00 0.00 N ATOM 150 NH2 ARG A 11 -3.886 -3.708 4.960 1.00 0.00 N ATOM 0 H ARG A 11 -1.089 0.701 1.504 1.00 0.00 H new ATOM 0 HA ARG A 11 1.691 0.916 1.945 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.232 -0.123 4.052 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.154 0.888 3.691 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.419 -1.074 2.867 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.021 -2.106 3.093 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.067 -1.635 5.552 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.459 -0.594 5.330 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.418 -3.562 5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.252 -0.554 4.590 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.815 -1.376 4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.413 -4.596 5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.901 -3.682 4.859 1.00 0.00 H new ATOM 163 N HIS A 12 0.692 -1.729 0.481 1.00 0.00 N ATOM 164 CA HIS A 12 1.081 -3.001 -0.104 1.00 0.00 C ATOM 165 C HIS A 12 2.320 -2.806 -0.980 1.00 0.00 C ATOM 166 O HIS A 12 3.061 -3.755 -1.233 1.00 0.00 O ATOM 167 CB HIS A 12 -0.089 -3.629 -0.865 1.00 0.00 C ATOM 168 CG HIS A 12 -1.072 -4.361 0.017 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.337 -5.693 0.142 1.00 0.00 N flip ATOM 170 CD2 HIS A 12 -1.918 -3.709 0.899 1.00 0.00 C flip ATOM 171 CE1 HIS A 12 -2.291 -5.847 1.053 1.00 0.00 C flip ATOM 172 NE2 HIS A 12 -2.653 -4.619 1.522 1.00 0.00 N flip ATOM 0 H HIS A 12 -0.170 -1.333 0.106 1.00 0.00 H new ATOM 0 HA HIS A 12 1.344 -3.703 0.687 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.617 -2.846 -1.409 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.304 -4.323 -1.608 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.970 -2.641 1.053 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.711 -6.790 1.370 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.365 -4.433 2.229 1.00 0.00 H new ATOM 180 N LYS A 13 2.508 -1.570 -1.417 1.00 0.00 N ATOM 181 CA LYS A 13 3.646 -1.239 -2.258 1.00 0.00 C ATOM 182 C LYS A 13 4.925 -1.283 -1.419 1.00 0.00 C ATOM 183 O LYS A 13 6.017 -1.465 -1.956 1.00 0.00 O ATOM 184 CB LYS A 13 3.419 0.100 -2.963 1.00 0.00 C ATOM 185 CG LYS A 13 3.990 1.257 -2.140 1.00 0.00 C ATOM 186 CD LYS A 13 3.780 2.594 -2.854 1.00 0.00 C ATOM 187 CE LYS A 13 4.034 3.768 -1.907 1.00 0.00 C ATOM 188 NZ LYS A 13 4.967 4.738 -2.522 1.00 0.00 N ATOM 0 H LYS A 13 1.892 -0.785 -1.205 1.00 0.00 H new ATOM 0 HA LYS A 13 3.760 -1.977 -3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.889 0.082 -3.946 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.352 0.255 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.510 1.284 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.054 1.095 -1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.450 2.662 -3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.762 2.648 -3.241 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.092 4.262 -1.669 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.448 3.402 -0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.128 5.528 -1.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.872 4.268 -2.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.558 5.101 -3.407 1.00 0.00 H new ATOM 201 N THR A 14 4.747 -1.113 -0.118 1.00 0.00 N ATOM 202 CA THR A 14 5.873 -1.131 0.800 1.00 0.00 C ATOM 203 C THR A 14 6.367 -2.565 1.011 1.00 0.00 C ATOM 204 O THR A 14 7.523 -2.781 1.371 1.00 0.00 O ATOM 205 CB THR A 14 5.439 -0.442 2.095 1.00 0.00 C ATOM 206 OG1 THR A 14 5.192 0.906 1.705 1.00 0.00 O ATOM 207 CG2 THR A 14 6.579 -0.333 3.110 1.00 0.00 C ATOM 0 H THR A 14 3.840 -0.962 0.323 1.00 0.00 H new ATOM 0 HA THR A 14 6.723 -0.584 0.393 1.00 0.00 H new ATOM 0 HB THR A 14 4.609 -0.992 2.538 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.904 1.425 2.485 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.218 0.163 4.011 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.937 -1.331 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.396 0.246 2.679 1.00 0.00 H new ATOM 215 N ASP A 15 5.465 -3.507 0.776 1.00 0.00 N ATOM 216 CA ASP A 15 5.795 -4.913 0.935 1.00 0.00 C ATOM 217 C ASP A 15 6.661 -5.366 -0.240 1.00 0.00 C ATOM 218 O ASP A 15 7.462 -6.290 -0.107 1.00 0.00 O ATOM 219 CB ASP A 15 4.530 -5.776 0.953 1.00 0.00 C ATOM 220 CG ASP A 15 3.777 -5.794 2.284 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.387 -5.858 3.362 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.493 -5.739 2.184 1.00 0.00 O ATOM 0 H ASP A 15 4.507 -3.324 0.477 1.00 0.00 H new ATOM 0 HA ASP A 15 6.326 -5.031 1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.854 -5.419 0.176 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.803 -6.799 0.694 1.00 0.00 H new ATOM 228 N SER A 16 6.471 -4.695 -1.368 1.00 0.00 N ATOM 229 CA SER A 16 7.225 -5.018 -2.567 1.00 0.00 C ATOM 230 C SER A 16 8.657 -4.494 -2.441 1.00 0.00 C ATOM 231 O SER A 16 9.562 -4.981 -3.119 1.00 0.00 O ATOM 232 CB SER A 16 6.555 -4.434 -3.812 1.00 0.00 C ATOM 233 OG SER A 16 6.642 -5.315 -4.929 1.00 0.00 O ATOM 0 H SER A 16 5.806 -3.929 -1.476 1.00 0.00 H new ATOM 0 HA SER A 16 7.249 -6.102 -2.674 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.507 -4.226 -3.596 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.024 -3.483 -4.063 1.00 0.00 H new ATOM 0 HG SER A 16 6.201 -4.906 -5.703 1.00 0.00 H new ATOM 239 N PHE A 17 8.820 -3.511 -1.568 1.00 0.00 N ATOM 240 CA PHE A 17 10.126 -2.917 -1.344 1.00 0.00 C ATOM 241 C PHE A 17 11.015 -3.844 -0.513 1.00 0.00 C ATOM 242 O PHE A 17 12.240 -3.743 -0.561 1.00 0.00 O ATOM 243 CB PHE A 17 9.900 -1.618 -0.569 1.00 0.00 C ATOM 244 CG PHE A 17 9.874 -0.365 -1.448 1.00 0.00 C ATOM 245 CD1 PHE A 17 8.899 -0.212 -2.383 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.825 0.594 -1.294 1.00 0.00 C ATOM 247 CE1 PHE A 17 8.874 0.950 -3.199 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.800 1.756 -2.110 1.00 0.00 C ATOM 249 CZ PHE A 17 9.825 1.910 -3.044 1.00 0.00 C ATOM 0 H PHE A 17 8.068 -3.111 -1.007 1.00 0.00 H new ATOM 0 HA PHE A 17 10.622 -2.740 -2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.957 -1.689 -0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.688 -1.510 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.144 -0.974 -2.505 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.599 0.472 -0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.100 1.071 -3.942 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.556 2.518 -1.988 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.805 2.795 -3.663 1.00 0.00 H new ATOM 259 N VAL A 18 10.363 -4.728 0.229 1.00 0.00 N ATOM 260 CA VAL A 18 11.079 -5.673 1.069 1.00 0.00 C ATOM 261 C VAL A 18 11.735 -6.738 0.188 1.00 0.00 C ATOM 262 O VAL A 18 12.788 -7.271 0.533 1.00 0.00 O ATOM 263 CB VAL A 18 10.132 -6.264 2.116 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.893 -7.148 3.106 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.364 -5.160 2.846 1.00 0.00 C ATOM 0 H VAL A 18 9.347 -4.809 0.266 1.00 0.00 H new ATOM 0 HA VAL A 18 11.875 -5.169 1.617 1.00 0.00 H new ATOM 0 HB VAL A 18 9.406 -6.890 1.596 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.197 -7.556 3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.374 -7.965 2.569 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.651 -6.554 3.616 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.698 -5.607 3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.069 -4.497 3.347 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.777 -4.589 2.127 1.00 0.00 H new ATOM 275 N GLY A 19 11.085 -7.014 -0.933 1.00 0.00 N ATOM 276 CA GLY A 19 11.592 -8.005 -1.867 1.00 0.00 C ATOM 277 C GLY A 19 12.626 -7.390 -2.813 1.00 0.00 C ATOM 278 O GLY A 19 13.185 -8.082 -3.661 1.00 0.00 O ATOM 0 H GLY A 19 10.212 -6.569 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.043 -8.831 -1.317 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.767 -8.420 -2.445 1.00 0.00 H new ATOM 282 N LEU A 20 12.847 -6.096 -2.634 1.00 0.00 N ATOM 283 CA LEU A 20 13.803 -5.380 -3.460 1.00 0.00 C ATOM 284 C LEU A 20 15.185 -5.441 -2.805 1.00 0.00 C ATOM 285 O LEU A 20 16.203 -5.301 -3.480 1.00 0.00 O ATOM 286 CB LEU A 20 13.314 -3.955 -3.734 1.00 0.00 C ATOM 287 CG LEU A 20 12.989 -3.628 -5.192 1.00 0.00 C ATOM 288 CD1 LEU A 20 14.246 -3.693 -6.063 1.00 0.00 C ATOM 289 CD2 LEU A 20 11.876 -4.532 -5.723 1.00 0.00 C ATOM 0 H LEU A 20 12.380 -5.525 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 20 13.892 -5.855 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.421 -3.777 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.076 -3.257 -3.387 1.00 0.00 H new ATOM 0 HG LEU A 20 12.619 -2.604 -5.237 1.00 0.00 H new ATOM 0 HD11 LEU A 20 13.986 -3.456 -7.095 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.979 -2.973 -5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.669 -4.696 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.665 -4.278 -6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.192 -5.573 -5.661 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.976 -4.390 -5.125 1.00 0.00 H new ATOM 301 N MET A 21 15.175 -5.649 -1.496 1.00 0.00 N ATOM 302 CA MET A 21 16.414 -5.730 -0.742 1.00 0.00 C ATOM 303 C MET A 21 17.067 -7.104 -0.907 1.00 0.00 C ATOM 304 O MET A 21 16.411 -8.130 -0.738 1.00 0.00 O ATOM 305 CB MET A 21 16.127 -5.474 0.739 1.00 0.00 C ATOM 306 CG MET A 21 16.371 -4.006 1.099 1.00 0.00 C ATOM 307 SD MET A 21 15.090 -3.427 2.197 1.00 0.00 S ATOM 308 CE MET A 21 15.498 -4.355 3.667 1.00 0.00 C ATOM 0 H MET A 21 14.328 -5.764 -0.939 1.00 0.00 H new ATOM 0 HA MET A 21 17.101 -4.975 -1.124 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.094 -5.741 0.964 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.762 -6.113 1.352 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.346 -3.897 1.574 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.388 -3.399 0.194 1.00 0.00 H new ATOM 0 HE1 MET A 21 14.835 -4.059 4.480 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.377 -5.420 3.470 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.531 -4.153 3.950 1.00 0.00 H new TER 318 MET A 21