USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.174) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.0265 (180deg=-0.258) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 23 SER OG : rot -6:sc= 0.646 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.292 1.281 -2.134 1.00 0.00 N ATOM 2 CA GLY A 1 -16.648 0.635 -0.873 1.00 0.00 C ATOM 3 C GLY A 1 -15.860 -0.646 -0.618 1.00 0.00 C ATOM 4 O GLY A 1 -14.671 -0.627 -0.319 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.858 2.145 -2.253 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.282 1.528 -2.125 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.482 0.631 -2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.475 1.331 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.714 0.405 -0.877 1.00 0.00 H new ATOM 10 N ILE A 2 -16.605 -1.757 -0.761 1.00 0.00 N ATOM 11 CA ILE A 2 -15.973 -3.054 -0.544 1.00 0.00 C ATOM 12 C ILE A 2 -15.091 -3.429 -1.746 1.00 0.00 C ATOM 13 O ILE A 2 -14.874 -4.598 -2.041 1.00 0.00 O ATOM 14 CB ILE A 2 -17.055 -4.110 -0.333 1.00 0.00 C ATOM 15 CG1 ILE A 2 -16.449 -5.381 0.262 1.00 0.00 C ATOM 16 CG2 ILE A 2 -17.759 -4.424 -1.653 1.00 0.00 C ATOM 17 CD1 ILE A 2 -16.870 -5.578 1.719 1.00 0.00 C ATOM 0 H ILE A 2 -17.593 -1.780 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 2 -15.339 -3.002 0.341 1.00 0.00 H new ATOM 0 HB ILE A 2 -17.792 -3.716 0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -16.761 -6.243 -0.327 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -15.362 -5.329 0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -18.527 -5.179 -1.485 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -18.220 -3.517 -2.044 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -17.032 -4.800 -2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -16.420 -6.491 2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -16.535 -4.727 2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -17.956 -5.656 1.777 1.00 0.00 H new ATOM 29 N GLY A 3 -14.600 -2.364 -2.416 1.00 0.00 N ATOM 30 CA GLY A 3 -13.749 -2.599 -3.572 1.00 0.00 C ATOM 31 C GLY A 3 -12.556 -1.649 -3.589 1.00 0.00 C ATOM 32 O GLY A 3 -11.423 -2.037 -3.844 1.00 0.00 O ATOM 0 H GLY A 3 -14.773 -1.386 -2.183 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.395 -3.630 -3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.330 -2.471 -4.485 1.00 0.00 H new ATOM 36 N LYS A 4 -12.893 -0.380 -3.296 1.00 0.00 N ATOM 37 CA LYS A 4 -11.847 0.627 -3.273 1.00 0.00 C ATOM 38 C LYS A 4 -10.889 0.349 -2.114 1.00 0.00 C ATOM 39 O LYS A 4 -9.674 0.427 -2.246 1.00 0.00 O ATOM 40 CB LYS A 4 -12.475 2.011 -3.123 1.00 0.00 C ATOM 41 CG LYS A 4 -11.464 3.121 -3.406 1.00 0.00 C ATOM 42 CD LYS A 4 -11.939 4.464 -2.852 1.00 0.00 C ATOM 43 CE LYS A 4 -13.409 4.718 -3.182 1.00 0.00 C ATOM 44 NZ LYS A 4 -13.668 4.699 -4.616 1.00 0.00 N ATOM 0 H LYS A 4 -13.834 -0.050 -3.084 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.286 0.593 -4.207 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.319 2.104 -3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.868 2.125 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.503 2.862 -2.961 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.305 3.205 -4.481 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.799 4.483 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.328 5.266 -3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -14.024 3.961 -2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -13.708 5.683 -2.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.276 5.504 -4.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.768 4.768 -5.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.146 3.811 -4.871 1.00 0.00 H new ATOM 58 N PHE A 5 -11.523 0.019 -0.972 1.00 0.00 N ATOM 59 CA PHE A 5 -10.726 -0.267 0.208 1.00 0.00 C ATOM 60 C PHE A 5 -9.551 -1.164 -0.174 1.00 0.00 C ATOM 61 O PHE A 5 -8.390 -0.783 -0.095 1.00 0.00 O ATOM 62 CB PHE A 5 -11.597 -0.950 1.264 1.00 0.00 C ATOM 63 CG PHE A 5 -12.344 0.053 2.095 1.00 0.00 C ATOM 64 CD1 PHE A 5 -12.704 1.316 1.559 1.00 0.00 C ATOM 65 CD2 PHE A 5 -12.701 -0.258 3.430 1.00 0.00 C ATOM 66 CE1 PHE A 5 -13.410 2.252 2.349 1.00 0.00 C ATOM 67 CE2 PHE A 5 -13.406 0.680 4.219 1.00 0.00 C ATOM 68 CZ PHE A 5 -13.760 1.934 3.678 1.00 0.00 C ATOM 0 H PHE A 5 -12.534 -0.051 -0.854 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.338 0.664 0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.306 -1.619 0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.971 -1.566 1.910 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -12.437 1.564 0.542 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.433 -1.217 3.848 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -13.682 3.212 1.935 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.674 0.436 5.237 1.00 0.00 H new ATOM 0 HZ PHE A 5 -14.299 2.650 4.281 1.00 0.00 H new ATOM 78 N LEU A 6 -9.940 -2.378 -0.591 1.00 0.00 N ATOM 79 CA LEU A 6 -8.925 -3.338 -0.985 1.00 0.00 C ATOM 80 C LEU A 6 -7.946 -2.682 -1.956 1.00 0.00 C ATOM 81 O LEU A 6 -6.733 -2.801 -1.835 1.00 0.00 O ATOM 82 CB LEU A 6 -9.594 -4.548 -1.637 1.00 0.00 C ATOM 83 CG LEU A 6 -10.338 -5.406 -0.611 1.00 0.00 C ATOM 84 CD1 LEU A 6 -11.420 -4.589 0.096 1.00 0.00 C ATOM 85 CD2 LEU A 6 -10.960 -6.626 -1.295 1.00 0.00 C ATOM 0 H LEU A 6 -10.906 -2.699 -0.659 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.374 -3.671 -0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.292 -4.209 -2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.840 -5.154 -2.139 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.621 -5.746 0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.936 -5.219 0.821 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.961 -3.745 0.611 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.136 -4.220 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.487 -7.229 -0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.662 -6.295 -2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.175 -7.224 -1.757 1.00 0.00 H new ATOM 97 N HIS A 7 -8.561 -1.980 -2.922 1.00 0.00 N ATOM 98 CA HIS A 7 -7.748 -1.303 -3.918 1.00 0.00 C ATOM 99 C HIS A 7 -6.630 -0.511 -3.235 1.00 0.00 C ATOM 100 O HIS A 7 -5.495 -0.472 -3.691 1.00 0.00 O ATOM 101 CB HIS A 7 -8.636 -0.370 -4.743 1.00 0.00 C ATOM 102 CG HIS A 7 -8.194 -0.396 -6.187 1.00 0.00 C ATOM 103 ND1 HIS A 7 -6.976 0.006 -6.610 1.00 0.00 N ATOM 104 CD2 HIS A 7 -8.928 -0.825 -7.307 1.00 0.00 C ATOM 105 CE1 HIS A 7 -6.961 -0.168 -7.943 1.00 0.00 C ATOM 106 NE2 HIS A 7 -8.128 -0.669 -8.387 1.00 0.00 N ATOM 0 H HIS A 7 -9.570 -1.874 -3.026 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.291 -2.040 -4.578 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.678 -0.680 -4.665 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.576 0.646 -4.352 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.938 -1.207 -7.305 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.119 0.065 -8.577 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.365 -0.889 -9.354 1.00 0.00 H new ATOM 114 N SER A 8 -7.034 0.114 -2.115 1.00 0.00 N ATOM 115 CA SER A 8 -6.067 0.909 -1.372 1.00 0.00 C ATOM 116 C SER A 8 -5.088 0.005 -0.615 1.00 0.00 C ATOM 117 O SER A 8 -3.933 0.347 -0.405 1.00 0.00 O ATOM 118 CB SER A 8 -6.805 1.824 -0.398 1.00 0.00 C ATOM 119 OG SER A 8 -5.894 2.606 0.332 1.00 0.00 O ATOM 0 H SER A 8 -7.977 0.083 -1.727 1.00 0.00 H new ATOM 0 HA SER A 8 -5.493 1.514 -2.073 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.490 2.471 -0.946 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.408 1.226 0.285 1.00 0.00 H new ATOM 0 HG SER A 8 -6.384 3.188 0.950 1.00 0.00 H new ATOM 125 N ALA A 9 -5.626 -1.162 -0.217 1.00 0.00 N ATOM 126 CA ALA A 9 -4.791 -2.096 0.514 1.00 0.00 C ATOM 127 C ALA A 9 -3.462 -2.289 -0.216 1.00 0.00 C ATOM 128 O ALA A 9 -2.389 -2.242 0.373 1.00 0.00 O ATOM 129 CB ALA A 9 -5.523 -3.428 0.648 1.00 0.00 C ATOM 0 H ALA A 9 -6.587 -1.460 -0.384 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.584 -1.701 1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.898 -4.133 1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.459 -3.276 1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.736 -3.828 -0.344 1.00 0.00 H new ATOM 135 N LYS A 10 -3.609 -2.508 -1.535 1.00 0.00 N ATOM 136 CA LYS A 10 -2.418 -2.714 -2.341 1.00 0.00 C ATOM 137 C LYS A 10 -1.552 -1.457 -2.319 1.00 0.00 C ATOM 138 O LYS A 10 -0.387 -1.477 -1.937 1.00 0.00 O ATOM 139 CB LYS A 10 -2.823 -3.061 -3.773 1.00 0.00 C ATOM 140 CG LYS A 10 -1.674 -3.721 -4.535 1.00 0.00 C ATOM 141 CD LYS A 10 -2.042 -3.992 -5.994 1.00 0.00 C ATOM 142 CE LYS A 10 -1.921 -2.730 -6.848 1.00 0.00 C ATOM 143 NZ LYS A 10 -2.206 -2.982 -8.256 1.00 0.00 N ATOM 0 H LYS A 10 -4.497 -2.544 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.839 -3.540 -1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.683 -3.731 -3.757 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.134 -2.155 -4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.795 -3.078 -4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.406 -4.658 -4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.391 -4.768 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.062 -4.372 -6.048 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.608 -1.972 -6.471 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.914 -2.324 -6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.111 -2.097 -8.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.535 -3.685 -8.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.176 -3.344 -8.354 1.00 0.00 H new ATOM 157 N LYS A 11 -2.203 -0.369 -2.755 1.00 0.00 N ATOM 158 CA LYS A 11 -1.497 0.905 -2.792 1.00 0.00 C ATOM 159 C LYS A 11 -0.733 1.134 -1.481 1.00 0.00 C ATOM 160 O LYS A 11 0.337 1.731 -1.458 1.00 0.00 O ATOM 161 CB LYS A 11 -2.498 2.034 -3.030 1.00 0.00 C ATOM 162 CG LYS A 11 -1.808 3.399 -3.058 1.00 0.00 C ATOM 163 CD LYS A 11 -2.791 4.523 -3.385 1.00 0.00 C ATOM 164 CE LYS A 11 -3.084 4.598 -4.884 1.00 0.00 C ATOM 165 NZ LYS A 11 -1.932 5.054 -5.653 1.00 0.00 N ATOM 0 H LYS A 11 -3.172 -0.348 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.774 0.889 -3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.017 1.868 -3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.254 2.023 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.343 3.592 -2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.009 3.388 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.721 4.363 -2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.382 5.475 -3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.390 3.615 -5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.922 5.274 -5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.242 5.347 -6.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.489 5.861 -5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.243 4.280 -5.738 1.00 0.00 H new ATOM 179 N PHE A 12 -1.351 0.625 -0.397 1.00 0.00 N ATOM 180 CA PHE A 12 -0.722 0.789 0.901 1.00 0.00 C ATOM 181 C PHE A 12 0.564 -0.032 0.955 1.00 0.00 C ATOM 182 O PHE A 12 1.618 0.438 1.365 1.00 0.00 O ATOM 183 CB PHE A 12 -1.687 0.348 2.000 1.00 0.00 C ATOM 184 CG PHE A 12 -1.413 1.075 3.281 1.00 0.00 C ATOM 185 CD1 PHE A 12 -1.428 2.491 3.316 1.00 0.00 C ATOM 186 CD2 PHE A 12 -1.136 0.356 4.471 1.00 0.00 C ATOM 187 CE1 PHE A 12 -1.170 3.180 4.523 1.00 0.00 C ATOM 188 CE2 PHE A 12 -0.878 1.046 5.678 1.00 0.00 C ATOM 189 CZ PHE A 12 -0.895 2.458 5.704 1.00 0.00 C ATOM 0 H PHE A 12 -2.239 0.124 -0.401 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.473 1.839 1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.713 0.535 1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.594 -0.726 2.161 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.638 3.048 2.415 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.122 -0.724 4.456 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.183 4.260 4.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.668 0.493 6.581 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.698 2.984 6.626 1.00 0.00 H new ATOM 199 N GLY A 13 0.399 -1.289 0.510 1.00 0.00 N ATOM 200 CA GLY A 13 1.548 -2.180 0.501 1.00 0.00 C ATOM 201 C GLY A 13 2.758 -1.532 -0.169 1.00 0.00 C ATOM 202 O GLY A 13 3.895 -1.684 0.261 1.00 0.00 O ATOM 0 H GLY A 13 -0.476 -1.687 0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.803 -2.456 1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.291 -3.101 -0.023 1.00 0.00 H new ATOM 206 N LYS A 14 2.431 -0.802 -1.251 1.00 0.00 N ATOM 207 CA LYS A 14 3.490 -0.128 -1.981 1.00 0.00 C ATOM 208 C LYS A 14 4.177 0.886 -1.069 1.00 0.00 C ATOM 209 O LYS A 14 5.397 0.973 -0.997 1.00 0.00 O ATOM 210 CB LYS A 14 2.897 0.574 -3.201 1.00 0.00 C ATOM 211 CG LYS A 14 3.958 1.365 -3.965 1.00 0.00 C ATOM 212 CD LYS A 14 5.102 0.466 -4.429 1.00 0.00 C ATOM 213 CE LYS A 14 5.963 1.159 -5.485 1.00 0.00 C ATOM 214 NZ LYS A 14 7.026 0.298 -5.989 1.00 0.00 N ATOM 0 H LYS A 14 1.487 -0.674 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 14 4.228 -0.857 -2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.446 -0.165 -3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.100 1.246 -2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.501 1.848 -4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.352 2.157 -3.328 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.721 0.193 -3.575 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.697 -0.459 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.331 1.475 -6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.402 2.061 -5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.581 0.813 -6.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.647 0.017 -5.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.609 -0.551 -6.422 1.00 0.00 H new ATOM 228 N ALA A 15 3.304 1.641 -0.383 1.00 0.00 N ATOM 229 CA ALA A 15 3.816 2.653 0.528 1.00 0.00 C ATOM 230 C ALA A 15 4.688 2.007 1.614 1.00 0.00 C ATOM 231 O ALA A 15 5.637 2.599 2.112 1.00 0.00 O ATOM 232 CB ALA A 15 2.642 3.393 1.165 1.00 0.00 C ATOM 0 H ALA A 15 2.288 1.570 -0.442 1.00 0.00 H new ATOM 0 HA ALA A 15 4.433 3.358 -0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.019 4.153 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.046 3.869 0.386 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.021 2.686 1.715 1.00 0.00 H new ATOM 238 N PHE A 16 4.301 0.759 1.940 1.00 0.00 N ATOM 239 CA PHE A 16 5.042 0.047 2.967 1.00 0.00 C ATOM 240 C PHE A 16 6.501 -0.103 2.542 1.00 0.00 C ATOM 241 O PHE A 16 7.428 0.124 3.309 1.00 0.00 O ATOM 242 CB PHE A 16 4.406 -1.322 3.195 1.00 0.00 C ATOM 243 CG PHE A 16 4.650 -1.804 4.593 1.00 0.00 C ATOM 244 CD1 PHE A 16 5.948 -2.195 5.003 1.00 0.00 C ATOM 245 CD2 PHE A 16 3.581 -1.872 5.521 1.00 0.00 C ATOM 246 CE1 PHE A 16 6.174 -2.647 6.322 1.00 0.00 C ATOM 247 CE2 PHE A 16 3.808 -2.324 6.841 1.00 0.00 C ATOM 248 CZ PHE A 16 5.105 -2.710 7.241 1.00 0.00 C ATOM 0 H PHE A 16 3.518 0.254 1.525 1.00 0.00 H new ATOM 0 HA PHE A 16 5.010 0.610 3.900 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.334 -1.264 3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.814 -2.039 2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.769 -2.147 4.303 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.587 -1.577 5.218 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.166 -2.945 6.628 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.989 -2.374 7.543 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.279 -3.053 8.250 1.00 0.00 H new ATOM 258 N VAL A 17 6.635 -0.497 1.265 1.00 0.00 N ATOM 259 CA VAL A 17 7.972 -0.677 0.727 1.00 0.00 C ATOM 260 C VAL A 17 8.773 0.620 0.875 1.00 0.00 C ATOM 261 O VAL A 17 9.955 0.615 1.199 1.00 0.00 O ATOM 262 CB VAL A 17 7.876 -1.080 -0.742 1.00 0.00 C ATOM 263 CG1 VAL A 17 9.269 -1.235 -1.351 1.00 0.00 C ATOM 264 CG2 VAL A 17 7.087 -2.383 -0.879 1.00 0.00 C ATOM 0 H VAL A 17 5.868 -0.687 0.620 1.00 0.00 H new ATOM 0 HA VAL A 17 8.485 -1.464 1.279 1.00 0.00 H new ATOM 0 HB VAL A 17 7.352 -0.293 -1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 17 9.178 -1.523 -2.398 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.805 -0.288 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.819 -2.005 -0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.024 -2.662 -1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.591 -3.174 -0.324 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.082 -2.244 -0.480 1.00 0.00 H new ATOM 274 N GLY A 18 8.047 1.723 0.619 1.00 0.00 N ATOM 275 CA GLY A 18 8.691 3.022 0.720 1.00 0.00 C ATOM 276 C GLY A 18 9.215 3.300 2.129 1.00 0.00 C ATOM 277 O GLY A 18 10.265 3.901 2.319 1.00 0.00 O ATOM 0 H GLY A 18 7.062 1.735 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.517 3.072 0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.982 3.800 0.438 1.00 0.00 H new ATOM 281 N GLU A 19 8.415 2.819 3.099 1.00 0.00 N ATOM 282 CA GLU A 19 8.804 3.027 4.484 1.00 0.00 C ATOM 283 C GLU A 19 10.079 2.236 4.795 1.00 0.00 C ATOM 284 O GLU A 19 10.970 2.705 5.492 1.00 0.00 O ATOM 285 CB GLU A 19 7.665 2.596 5.409 1.00 0.00 C ATOM 286 CG GLU A 19 6.598 3.685 5.529 1.00 0.00 C ATOM 287 CD GLU A 19 5.620 3.337 6.653 1.00 0.00 C ATOM 288 OE1 GLU A 19 5.087 2.228 6.646 1.00 0.00 O ATOM 289 OE2 GLU A 19 5.403 4.178 7.524 1.00 0.00 O ATOM 0 H GLU A 19 7.543 2.311 2.952 1.00 0.00 H new ATOM 0 HA GLU A 19 9.007 4.085 4.647 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.211 1.681 5.028 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.064 2.366 6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.069 4.647 5.731 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.061 3.785 4.586 1.00 0.00 H new ATOM 296 N ILE A 20 10.105 1.015 4.228 1.00 0.00 N ATOM 297 CA ILE A 20 11.268 0.174 4.453 1.00 0.00 C ATOM 298 C ILE A 20 12.526 0.904 3.986 1.00 0.00 C ATOM 299 O ILE A 20 13.541 0.945 4.671 1.00 0.00 O ATOM 300 CB ILE A 20 11.107 -1.141 3.696 1.00 0.00 C ATOM 301 CG1 ILE A 20 10.068 -2.029 4.384 1.00 0.00 C ATOM 302 CG2 ILE A 20 12.445 -1.872 3.604 1.00 0.00 C ATOM 303 CD1 ILE A 20 10.597 -2.598 5.700 1.00 0.00 C ATOM 0 H ILE A 20 9.371 0.615 3.643 1.00 0.00 H new ATOM 0 HA ILE A 20 11.360 -0.043 5.517 1.00 0.00 H new ATOM 0 HB ILE A 20 10.762 -0.916 2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.164 -1.451 4.574 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.790 -2.847 3.719 1.00 0.00 H new ATOM 0 HG21 ILE A 20 12.312 -2.808 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.166 -1.246 3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 20 12.813 -2.084 4.608 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.832 -3.223 6.160 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.487 -3.197 5.506 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.850 -1.780 6.374 1.00 0.00 H new ATOM 315 N MET A 21 12.386 1.477 2.778 1.00 0.00 N ATOM 316 CA MET A 21 13.513 2.203 2.223 1.00 0.00 C ATOM 317 C MET A 21 13.884 3.357 3.152 1.00 0.00 C ATOM 318 O MET A 21 15.037 3.550 3.519 1.00 0.00 O ATOM 319 CB MET A 21 13.154 2.735 0.838 1.00 0.00 C ATOM 320 CG MET A 21 14.319 3.503 0.214 1.00 0.00 C ATOM 321 SD MET A 21 13.725 4.866 -0.803 1.00 0.00 S ATOM 322 CE MET A 21 13.651 3.994 -2.376 1.00 0.00 C ATOM 0 H MET A 21 11.545 1.450 2.201 1.00 0.00 H new ATOM 0 HA MET A 21 14.367 1.532 2.130 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.875 1.905 0.189 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.284 3.388 0.912 1.00 0.00 H new ATOM 0 HG2 MET A 21 14.968 3.888 1.001 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.921 2.827 -0.393 1.00 0.00 H new ATOM 0 HE1 MET A 21 13.300 4.674 -3.153 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.644 3.628 -2.636 1.00 0.00 H new ATOM 0 HE3 MET A 21 12.964 3.152 -2.293 1.00 0.00 H new ATOM 332 N ASN A 22 12.824 4.105 3.502 1.00 0.00 N ATOM 333 CA ASN A 22 13.034 5.240 4.382 1.00 0.00 C ATOM 334 C ASN A 22 12.332 4.993 5.716 1.00 0.00 C ATOM 335 O ASN A 22 11.177 5.349 5.914 1.00 0.00 O ATOM 336 CB ASN A 22 12.496 6.507 3.720 1.00 0.00 C ATOM 337 CG ASN A 22 12.817 7.727 4.589 1.00 0.00 C ATOM 338 OD1 ASN A 22 13.916 7.876 5.111 1.00 0.00 O ATOM 339 ND2 ASN A 22 11.785 8.581 4.703 1.00 0.00 N ATOM 0 H ASN A 22 11.862 3.947 3.201 1.00 0.00 H new ATOM 0 HA ASN A 22 14.101 5.367 4.568 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.939 6.627 2.731 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.418 6.424 3.578 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.885 9.431 5.259 1.00 0.00 H new ATOM 0 HD22 ASN A 22 10.902 8.379 4.234 1.00 0.00 H new ATOM 346 N SER A 23 13.111 4.360 6.611 1.00 0.00 N ATOM 347 CA SER A 23 12.566 4.067 7.922 1.00 0.00 C ATOM 348 C SER A 23 13.271 4.929 8.970 1.00 0.00 C ATOM 349 O SER A 23 13.814 4.439 9.952 1.00 0.00 O ATOM 350 CB SER A 23 12.752 2.584 8.245 1.00 0.00 C ATOM 351 OG SER A 23 12.049 1.785 7.329 1.00 0.00 O ATOM 0 H SER A 23 14.072 4.059 6.452 1.00 0.00 H new ATOM 0 HA SER A 23 11.500 4.294 7.931 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.812 2.331 8.218 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.402 2.380 9.257 1.00 0.00 H new ATOM 0 HG SER A 23 11.509 2.356 6.744 1.00 0.00 H new HETATM 357 N NH2 A 24 13.227 6.242 8.687 1.00 0.00 N TER 360 NH2 A 24