USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 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+ -171:sc= 0 (180deg=-0.0663) USER MOD Single : A 4 HIS : no HD1:sc= -0.555 K(o=-0.55,f=-1.5!) USER MOD Single : A 6 GLN : amide:sc= -0.203 K(o=-0.2,f=-3.1!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= -3.06! C(o=-3.1!,f=-7.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -1.69 K(o=-1.7,f=-3.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.35 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 -15.961 8.478 -1.425 1.00 0.00 N ATOM 2 CA ASP A 1 -16.146 8.985 -0.077 1.00 0.00 C ATOM 3 C ASP A 1 -15.492 8.025 0.919 1.00 0.00 C ATOM 4 O ASP A 1 -14.733 8.450 1.789 1.00 0.00 O ATOM 5 CB ASP A 1 -17.631 9.089 0.275 1.00 0.00 C ATOM 6 CG ASP A 1 -18.178 10.515 0.361 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.510 11.480 -0.041 1.00 0.00 O ATOM 8 OD2 ASP A 1 -19.358 10.617 0.873 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.267 9.197 -2.111 1.00 0.00 H new ATOM 0 H2 ASP A 1 -14.956 8.258 -1.578 1.00 0.00 H new ATOM 0 H3 ASP A 1 -16.527 7.615 -1.552 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.693 9.975 -0.025 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -18.205 8.540 -0.472 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.797 8.594 1.232 1.00 0.00 H new ATOM 14 N ALA A 2 -15.809 6.749 0.758 1.00 0.00 N ATOM 15 CA ALA A 2 -15.261 5.725 1.631 1.00 0.00 C ATOM 16 C ALA A 2 -13.952 5.202 1.037 1.00 0.00 C ATOM 17 O ALA A 2 -13.248 4.417 1.671 1.00 0.00 O ATOM 18 CB ALA A 2 -16.296 4.616 1.830 1.00 0.00 C ATOM 0 H ALA A 2 -16.439 6.401 0.035 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.035 6.139 2.614 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.885 3.848 2.485 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.195 5.035 2.282 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.546 4.174 0.865 1.00 0.00 H new ATOM 24 N GLY A 3 -13.665 5.656 -0.174 1.00 0.00 N ATOM 25 CA GLY A 3 -12.453 5.244 -0.861 1.00 0.00 C ATOM 26 C GLY A 3 -11.218 5.891 -0.230 1.00 0.00 C ATOM 27 O GLY A 3 -10.095 5.656 -0.674 1.00 0.00 O ATOM 0 H GLY A 3 -14.252 6.306 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.360 4.159 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.515 5.521 -1.913 1.00 0.00 H new ATOM 31 N HIS A 4 -11.468 6.692 0.794 1.00 0.00 N ATOM 32 CA HIS A 4 -10.390 7.375 1.491 1.00 0.00 C ATOM 33 C HIS A 4 -9.575 6.361 2.295 1.00 0.00 C ATOM 34 O HIS A 4 -8.409 6.602 2.606 1.00 0.00 O ATOM 35 CB HIS A 4 -10.936 8.513 2.354 1.00 0.00 C ATOM 36 CG HIS A 4 -11.261 8.109 3.771 1.00 0.00 C ATOM 37 ND1 HIS A 4 -10.287 7.886 4.729 1.00 0.00 N ATOM 38 CD2 HIS A 4 -12.460 7.890 4.384 1.00 0.00 C ATOM 39 CE1 HIS A 4 -10.883 7.548 5.862 1.00 0.00 C ATOM 40 NE2 HIS A 4 -12.231 7.551 5.647 1.00 0.00 N ATOM 0 H HIS A 4 -12.401 6.884 1.159 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.719 7.836 0.766 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -10.205 9.321 2.376 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.836 8.911 1.885 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -13.431 7.978 3.920 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.389 7.311 6.793 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -12.944 7.329 6.342 1.00 0.00 H new ATOM 48 N GLY A 5 -10.219 5.246 2.609 1.00 0.00 N ATOM 49 CA GLY A 5 -9.569 4.195 3.372 1.00 0.00 C ATOM 50 C GLY A 5 -8.773 3.265 2.453 1.00 0.00 C ATOM 51 O GLY A 5 -8.021 2.414 2.927 1.00 0.00 O ATOM 0 H GLY A 5 -11.185 5.048 2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.903 4.637 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.317 3.620 3.918 1.00 0.00 H new ATOM 55 N GLN A 6 -8.964 3.460 1.157 1.00 0.00 N ATOM 56 CA GLN A 6 -8.272 2.650 0.169 1.00 0.00 C ATOM 57 C GLN A 6 -6.806 3.074 0.067 1.00 0.00 C ATOM 58 O GLN A 6 -5.979 2.338 -0.470 1.00 0.00 O ATOM 59 CB GLN A 6 -8.964 2.737 -1.193 1.00 0.00 C ATOM 60 CG GLN A 6 -9.680 1.428 -1.530 1.00 0.00 C ATOM 61 CD GLN A 6 -10.756 1.109 -0.490 1.00 0.00 C ATOM 62 OE1 GLN A 6 -11.656 1.891 -0.230 1.00 0.00 O ATOM 63 NE2 GLN A 6 -10.616 -0.081 0.087 1.00 0.00 N ATOM 0 H GLN A 6 -9.588 4.167 0.768 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.307 1.610 0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.682 3.557 -1.188 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.228 2.962 -1.965 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.134 1.502 -2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.957 0.614 -1.572 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.839 -0.687 -0.177 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.285 -0.387 0.793 1.00 0.00 H new ATOM 72 N ILE A 7 -6.527 4.259 0.591 1.00 0.00 N ATOM 73 CA ILE A 7 -5.175 4.789 0.565 1.00 0.00 C ATOM 74 C ILE A 7 -4.267 3.903 1.422 1.00 0.00 C ATOM 75 O ILE A 7 -3.047 3.931 1.273 1.00 0.00 O ATOM 76 CB ILE A 7 -5.169 6.261 0.982 1.00 0.00 C ATOM 77 CG1 ILE A 7 -5.734 6.433 2.394 1.00 0.00 C ATOM 78 CG2 ILE A 7 -5.910 7.125 -0.040 1.00 0.00 C ATOM 79 CD1 ILE A 7 -4.610 6.517 3.428 1.00 0.00 C ATOM 0 H ILE A 7 -7.215 4.867 1.036 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.777 4.767 -0.449 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.135 6.605 1.004 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.342 7.336 2.439 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.390 5.595 2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.890 8.166 0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.425 7.036 -1.012 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.944 6.789 -0.119 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.039 6.639 4.423 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.019 5.602 3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.970 7.370 3.202 1.00 0.00 H new ATOM 91 N SER A 8 -4.900 3.139 2.300 1.00 0.00 N ATOM 92 CA SER A 8 -4.165 2.246 3.181 1.00 0.00 C ATOM 93 C SER A 8 -3.615 1.061 2.384 1.00 0.00 C ATOM 94 O SER A 8 -2.658 0.415 2.807 1.00 0.00 O ATOM 95 CB SER A 8 -5.051 1.750 4.325 1.00 0.00 C ATOM 96 OG SER A 8 -4.491 2.052 5.601 1.00 0.00 O ATOM 0 H SER A 8 -5.913 3.120 2.421 1.00 0.00 H new ATOM 0 HA SER A 8 -3.334 2.801 3.615 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.037 2.207 4.244 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.190 0.673 4.235 1.00 0.00 H new ATOM 0 HG SER A 8 -5.086 1.721 6.306 1.00 0.00 H new ATOM 102 N HIS A 9 -4.244 0.812 1.245 1.00 0.00 N ATOM 103 CA HIS A 9 -3.830 -0.285 0.385 1.00 0.00 C ATOM 104 C HIS A 9 -2.581 0.122 -0.399 1.00 0.00 C ATOM 105 O HIS A 9 -1.848 -0.733 -0.893 1.00 0.00 O ATOM 106 CB HIS A 9 -4.980 -0.730 -0.520 1.00 0.00 C ATOM 107 CG HIS A 9 -4.917 -0.161 -1.917 1.00 0.00 C ATOM 108 ND1 HIS A 9 -4.584 1.157 -2.176 1.00 0.00 N ATOM 109 CD2 HIS A 9 -5.146 -0.745 -3.128 1.00 0.00 C ATOM 110 CE1 HIS A 9 -4.616 1.347 -3.487 1.00 0.00 C ATOM 111 NE2 HIS A 9 -4.965 0.167 -4.076 1.00 0.00 N ATOM 0 H HIS A 9 -5.037 1.351 0.897 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.569 -1.151 0.993 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.980 -1.818 -0.582 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.924 -0.437 -0.061 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -4.353 1.862 -1.476 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.427 -1.775 -3.289 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.403 2.274 -3.999 1.00 0.00 H new ATOM 119 N LYS A 10 -2.378 1.428 -0.489 1.00 0.00 N ATOM 120 CA LYS A 10 -1.230 1.959 -1.205 1.00 0.00 C ATOM 121 C LYS A 10 0.052 1.564 -0.471 1.00 0.00 C ATOM 122 O LYS A 10 1.136 1.589 -1.050 1.00 0.00 O ATOM 123 CB LYS A 10 -1.379 3.468 -1.413 1.00 0.00 C ATOM 124 CG LYS A 10 -0.773 3.901 -2.749 1.00 0.00 C ATOM 125 CD LYS A 10 -1.796 4.663 -3.594 1.00 0.00 C ATOM 126 CE LYS A 10 -1.163 5.898 -4.238 1.00 0.00 C ATOM 127 NZ LYS A 10 -1.325 7.079 -3.362 1.00 0.00 N ATOM 0 H LYS A 10 -2.989 2.134 -0.078 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.172 1.527 -2.204 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.434 3.740 -1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.889 4.001 -0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.098 4.531 -2.570 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.425 3.025 -3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.194 4.008 -4.369 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.637 4.965 -2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.104 5.717 -4.422 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.627 6.089 -5.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.890 7.909 -3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.337 7.260 -3.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.862 6.900 -2.448 1.00 0.00 H new ATOM 140 N ARG A 11 -0.116 1.206 0.794 1.00 0.00 N ATOM 141 CA ARG A 11 1.015 0.805 1.614 1.00 0.00 C ATOM 142 C ARG A 11 1.480 -0.600 1.226 1.00 0.00 C ATOM 143 O ARG A 11 2.522 -1.062 1.687 1.00 0.00 O ATOM 144 CB ARG A 11 0.652 0.823 3.100 1.00 0.00 C ATOM 145 CG ARG A 11 0.925 2.197 3.715 1.00 0.00 C ATOM 146 CD ARG A 11 0.107 2.398 4.993 1.00 0.00 C ATOM 147 NE ARG A 11 0.529 3.643 5.672 1.00 0.00 N ATOM 148 CZ ARG A 11 0.160 4.881 5.281 1.00 0.00 C ATOM 149 NH1 ARG A 11 -0.644 5.049 4.209 1.00 0.00 N ATOM 150 NH2 ARG A 11 0.595 5.925 5.963 1.00 0.00 N ATOM 0 H ARG A 11 -1.018 1.185 1.271 1.00 0.00 H new ATOM 0 HA ARG A 11 1.820 1.519 1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.400 0.568 3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.228 0.063 3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.987 2.294 3.940 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.679 2.977 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.955 2.448 4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.243 1.546 5.660 1.00 0.00 H new ATOM 0 HE ARG A 11 1.137 3.561 6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.977 4.237 3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.919 5.988 3.920 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.201 5.789 6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.325 6.867 5.680 1.00 0.00 H new ATOM 163 N HIS A 12 0.684 -1.241 0.383 1.00 0.00 N ATOM 164 CA HIS A 12 1.001 -2.583 -0.072 1.00 0.00 C ATOM 165 C HIS A 12 2.216 -2.538 -1.000 1.00 0.00 C ATOM 166 O HIS A 12 2.880 -3.552 -1.210 1.00 0.00 O ATOM 167 CB HIS A 12 -0.218 -3.237 -0.726 1.00 0.00 C ATOM 168 CG HIS A 12 -1.287 -3.661 0.255 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.890 -2.778 1.133 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.853 -4.881 0.485 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.778 -3.448 1.855 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.752 -4.751 1.451 1.00 0.00 N ATOM 0 H HIS A 12 -0.180 -0.855 0.003 1.00 0.00 H new ATOM 0 HA HIS A 12 1.263 -3.207 0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.652 -2.539 -1.442 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.110 -4.110 -1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.610 -5.797 -0.032 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.410 -3.035 2.627 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.329 -5.502 1.830 1.00 0.00 H new ATOM 180 N LYS A 13 2.473 -1.350 -1.529 1.00 0.00 N ATOM 181 CA LYS A 13 3.597 -1.159 -2.429 1.00 0.00 C ATOM 182 C LYS A 13 4.900 -1.196 -1.626 1.00 0.00 C ATOM 183 O LYS A 13 5.962 -1.486 -2.173 1.00 0.00 O ATOM 184 CB LYS A 13 3.416 0.121 -3.248 1.00 0.00 C ATOM 185 CG LYS A 13 3.635 1.363 -2.381 1.00 0.00 C ATOM 186 CD LYS A 13 5.051 1.914 -2.559 1.00 0.00 C ATOM 187 CE LYS A 13 5.318 3.064 -1.587 1.00 0.00 C ATOM 188 NZ LYS A 13 6.388 3.945 -2.106 1.00 0.00 N ATOM 0 H LYS A 13 1.922 -0.510 -1.351 1.00 0.00 H new ATOM 0 HA LYS A 13 3.646 -1.971 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.119 0.126 -4.081 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.414 0.144 -3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.907 2.129 -2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.467 1.114 -1.333 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.778 1.118 -2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.184 2.261 -3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.405 3.640 -1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.607 2.666 -0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.556 4.720 -1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.263 3.395 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.098 4.340 -3.024 1.00 0.00 H new ATOM 201 N THR A 14 4.774 -0.898 -0.341 1.00 0.00 N ATOM 202 CA THR A 14 5.928 -0.893 0.542 1.00 0.00 C ATOM 203 C THR A 14 6.352 -2.326 0.872 1.00 0.00 C ATOM 204 O THR A 14 7.507 -2.570 1.219 1.00 0.00 O ATOM 205 CB THR A 14 5.574 -0.065 1.778 1.00 0.00 C ATOM 206 OG1 THR A 14 5.606 1.282 1.314 1.00 0.00 O ATOM 207 CG2 THR A 14 6.664 -0.116 2.850 1.00 0.00 C ATOM 0 H THR A 14 3.891 -0.658 0.110 1.00 0.00 H new ATOM 0 HA THR A 14 6.792 -0.433 0.062 1.00 0.00 H new ATOM 0 HB THR A 14 4.635 -0.425 2.199 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.386 1.888 2.052 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.362 0.488 3.705 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.812 -1.148 3.169 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.596 0.275 2.441 1.00 0.00 H new ATOM 215 N ASP A 15 5.395 -3.235 0.752 1.00 0.00 N ATOM 216 CA ASP A 15 5.656 -4.636 1.033 1.00 0.00 C ATOM 217 C ASP A 15 6.459 -5.243 -0.119 1.00 0.00 C ATOM 218 O ASP A 15 7.215 -6.192 0.079 1.00 0.00 O ATOM 219 CB ASP A 15 4.350 -5.424 1.165 1.00 0.00 C ATOM 220 CG ASP A 15 3.634 -5.268 2.508 1.00 0.00 C ATOM 221 OD1 ASP A 15 2.524 -4.720 2.581 1.00 0.00 O ATOM 222 OD2 ASP A 15 4.271 -5.745 3.524 1.00 0.00 O ATOM 0 H ASP A 15 4.439 -3.028 0.464 1.00 0.00 H new ATOM 0 HA ASP A 15 6.209 -4.694 1.970 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.672 -5.111 0.371 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.563 -6.481 1.004 1.00 0.00 H new ATOM 228 N SER A 16 6.268 -4.669 -1.298 1.00 0.00 N ATOM 229 CA SER A 16 6.965 -5.141 -2.482 1.00 0.00 C ATOM 230 C SER A 16 8.426 -4.687 -2.445 1.00 0.00 C ATOM 231 O SER A 16 9.281 -5.282 -3.099 1.00 0.00 O ATOM 232 CB SER A 16 6.286 -4.639 -3.758 1.00 0.00 C ATOM 233 OG SER A 16 6.910 -5.152 -4.932 1.00 0.00 O ATOM 0 H SER A 16 5.640 -3.881 -1.458 1.00 0.00 H new ATOM 0 HA SER A 16 6.929 -6.230 -2.488 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.236 -4.931 -3.749 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.314 -3.550 -3.779 1.00 0.00 H new ATOM 0 HG SER A 16 6.447 -4.810 -5.725 1.00 0.00 H new ATOM 239 N PHE A 17 8.667 -3.639 -1.672 1.00 0.00 N ATOM 240 CA PHE A 17 10.008 -3.098 -1.541 1.00 0.00 C ATOM 241 C PHE A 17 10.875 -3.991 -0.650 1.00 0.00 C ATOM 242 O PHE A 17 12.101 -3.960 -0.738 1.00 0.00 O ATOM 243 CB PHE A 17 9.876 -1.721 -0.887 1.00 0.00 C ATOM 244 CG PHE A 17 11.034 -1.360 0.045 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.004 -1.745 1.349 1.00 0.00 C ATOM 246 CD2 PHE A 17 12.094 -0.654 -0.431 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.080 -1.409 2.213 1.00 0.00 C ATOM 248 CE2 PHE A 17 13.170 -0.319 0.433 1.00 0.00 C ATOM 249 CZ PHE A 17 13.140 -0.704 1.738 1.00 0.00 C ATOM 0 H PHE A 17 7.955 -3.150 -1.130 1.00 0.00 H new ATOM 0 HA PHE A 17 10.481 -3.038 -2.521 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.803 -0.965 -1.669 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.944 -1.686 -0.322 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.162 -2.306 1.727 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.118 -0.348 -1.466 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.056 -1.714 3.249 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.012 0.241 0.055 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.958 -0.449 2.396 1.00 0.00 H new ATOM 259 N VAL A 18 10.203 -4.766 0.188 1.00 0.00 N ATOM 260 CA VAL A 18 10.895 -5.666 1.094 1.00 0.00 C ATOM 261 C VAL A 18 11.524 -6.807 0.291 1.00 0.00 C ATOM 262 O VAL A 18 12.560 -7.345 0.678 1.00 0.00 O ATOM 263 CB VAL A 18 9.935 -6.158 2.179 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.695 -6.862 3.305 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.088 -5.007 2.724 1.00 0.00 C ATOM 0 H VAL A 18 9.186 -4.789 0.259 1.00 0.00 H new ATOM 0 HA VAL A 18 11.703 -5.144 1.606 1.00 0.00 H new ATOM 0 HB VAL A 18 9.260 -6.884 1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.989 -7.202 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.233 -7.719 2.900 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.404 -6.167 3.755 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.414 -5.384 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.740 -4.247 3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.505 -4.569 1.914 1.00 0.00 H new ATOM 275 N GLY A 19 10.872 -7.141 -0.812 1.00 0.00 N ATOM 276 CA GLY A 19 11.354 -8.207 -1.673 1.00 0.00 C ATOM 277 C GLY A 19 12.400 -7.684 -2.661 1.00 0.00 C ATOM 278 O GLY A 19 12.937 -8.447 -3.462 1.00 0.00 O ATOM 0 H GLY A 19 10.013 -6.692 -1.130 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.787 -9.002 -1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.518 -8.643 -2.220 1.00 0.00 H new ATOM 282 N LEU A 20 12.656 -6.388 -2.571 1.00 0.00 N ATOM 283 CA LEU A 20 13.627 -5.753 -3.446 1.00 0.00 C ATOM 284 C LEU A 20 15.008 -5.806 -2.791 1.00 0.00 C ATOM 285 O LEU A 20 16.027 -5.740 -3.476 1.00 0.00 O ATOM 286 CB LEU A 20 13.174 -4.340 -3.814 1.00 0.00 C ATOM 287 CG LEU A 20 12.812 -4.113 -5.284 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.441 -4.710 -5.609 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.890 -2.628 -5.645 1.00 0.00 C ATOM 0 H LEU A 20 12.207 -5.759 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 20 13.701 -6.294 -4.390 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.307 -4.087 -3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.968 -3.643 -3.544 1.00 0.00 H new ATOM 0 HG LEU A 20 13.545 -4.633 -5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.208 -4.535 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.456 -5.782 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.682 -4.238 -4.985 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.628 -2.494 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.194 -2.065 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.904 -2.265 -5.475 1.00 0.00 H new ATOM 301 N MET A 21 14.997 -5.923 -1.471 1.00 0.00 N ATOM 302 CA MET A 21 16.236 -5.985 -0.715 1.00 0.00 C ATOM 303 C MET A 21 16.925 -7.338 -0.900 1.00 0.00 C ATOM 304 O MET A 21 17.635 -7.804 -0.010 1.00 0.00 O ATOM 305 CB MET A 21 15.941 -5.761 0.770 1.00 0.00 C ATOM 306 CG MET A 21 16.977 -4.829 1.401 1.00 0.00 C ATOM 307 SD MET A 21 16.165 -3.634 2.449 1.00 0.00 S ATOM 308 CE MET A 21 16.320 -4.450 4.028 1.00 0.00 C ATOM 0 H MET A 21 14.149 -5.976 -0.906 1.00 0.00 H new ATOM 0 HA MET A 21 16.903 -5.206 -1.084 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.945 -5.334 0.886 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.941 -6.718 1.293 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.693 -5.409 1.984 1.00 0.00 H new ATOM 0 HG3 MET A 21 17.541 -4.317 0.621 1.00 0.00 H new ATOM 0 HE1 MET A 21 15.861 -3.835 4.802 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.819 -5.417 3.989 1.00 0.00 H new ATOM 0 HE3 MET A 21 17.375 -4.597 4.259 1.00 0.00 H new TER 318 MET A 21