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+ 137:sc= 0.0878 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0327 X(o=-0.033,f=-0.17) USER MOD Single : A 6 GLN : amide:sc= -1.04 K(o=-1,f=-1.8!) USER MOD Single : A 8 SER OG : rot -42:sc= 0.0335 USER MOD Single : A 9 HIS : no HE2:sc= 0.0611 K(o=0.061,f=-0.56) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0517 K(o=-0.052,f=-2.4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -173:sc= 0 (180deg=-0.0338) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -15.526 11.279 0.917 1.00 0.00 N ATOM 2 CA ASP A 1 -15.815 9.920 0.495 1.00 0.00 C ATOM 3 C ASP A 1 -15.174 8.938 1.479 1.00 0.00 C ATOM 4 O ASP A 1 -14.194 9.271 2.144 1.00 0.00 O ATOM 5 CB ASP A 1 -15.238 9.640 -0.895 1.00 0.00 C ATOM 6 CG ASP A 1 -16.208 9.873 -2.055 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.205 9.152 -2.209 1.00 0.00 O ATOM 8 OD2 ASP A 1 -15.902 10.856 -2.832 1.00 0.00 O ATOM 0 H1 ASP A 1 -15.267 11.852 0.089 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.368 11.688 1.371 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.736 11.272 1.594 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.898 9.799 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.361 10.270 -1.042 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.896 8.606 -0.929 1.00 0.00 H new ATOM 14 N ALA A 2 -15.753 7.748 1.539 1.00 0.00 N ATOM 15 CA ALA A 2 -15.251 6.716 2.431 1.00 0.00 C ATOM 16 C ALA A 2 -14.205 5.877 1.694 1.00 0.00 C ATOM 17 O ALA A 2 -13.549 5.028 2.295 1.00 0.00 O ATOM 18 CB ALA A 2 -16.419 5.872 2.944 1.00 0.00 C ATOM 0 H ALA A 2 -16.565 7.475 0.985 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.765 7.162 3.299 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.042 5.098 3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.119 6.510 3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.929 5.406 2.101 1.00 0.00 H new ATOM 24 N GLY A 3 -14.079 6.145 0.402 1.00 0.00 N ATOM 25 CA GLY A 3 -13.124 5.427 -0.423 1.00 0.00 C ATOM 26 C GLY A 3 -11.692 5.864 -0.110 1.00 0.00 C ATOM 27 O GLY A 3 -10.741 5.365 -0.711 1.00 0.00 O ATOM 0 H GLY A 3 -14.624 6.851 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.226 4.355 -0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.341 5.606 -1.476 1.00 0.00 H new ATOM 31 N HIS A 4 -11.582 6.791 0.831 1.00 0.00 N ATOM 32 CA HIS A 4 -10.281 7.302 1.230 1.00 0.00 C ATOM 33 C HIS A 4 -9.503 6.206 1.963 1.00 0.00 C ATOM 34 O HIS A 4 -8.279 6.266 2.058 1.00 0.00 O ATOM 35 CB HIS A 4 -10.429 8.579 2.058 1.00 0.00 C ATOM 36 CG HIS A 4 -9.977 9.830 1.342 1.00 0.00 C ATOM 37 ND1 HIS A 4 -8.704 9.976 0.819 1.00 0.00 N ATOM 38 CD2 HIS A 4 -10.641 10.990 1.071 1.00 0.00 C ATOM 39 CE1 HIS A 4 -8.617 11.173 0.259 1.00 0.00 C ATOM 40 NE2 HIS A 4 -9.818 11.800 0.417 1.00 0.00 N ATOM 0 H HIS A 4 -12.372 7.201 1.328 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.707 7.578 0.345 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -11.474 8.695 2.346 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.855 8.472 2.978 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -11.663 11.212 1.342 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.748 11.581 -0.236 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -10.046 12.738 0.087 1.00 0.00 H new ATOM 48 N GLY A 5 -10.248 5.232 2.466 1.00 0.00 N ATOM 49 CA GLY A 5 -9.644 4.125 3.188 1.00 0.00 C ATOM 50 C GLY A 5 -9.083 3.081 2.222 1.00 0.00 C ATOM 51 O GLY A 5 -8.273 2.241 2.612 1.00 0.00 O ATOM 0 H GLY A 5 -11.264 5.187 2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.846 4.497 3.830 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.386 3.662 3.838 1.00 0.00 H new ATOM 55 N GLN A 6 -9.534 3.167 0.979 1.00 0.00 N ATOM 56 CA GLN A 6 -9.086 2.240 -0.046 1.00 0.00 C ATOM 57 C GLN A 6 -7.651 2.565 -0.466 1.00 0.00 C ATOM 58 O GLN A 6 -6.971 1.732 -1.063 1.00 0.00 O ATOM 59 CB GLN A 6 -10.028 2.260 -1.251 1.00 0.00 C ATOM 60 CG GLN A 6 -11.138 1.219 -1.098 1.00 0.00 C ATOM 61 CD GLN A 6 -12.463 1.883 -0.718 1.00 0.00 C ATOM 62 OE1 GLN A 6 -13.161 2.451 -1.542 1.00 0.00 O ATOM 63 NE2 GLN A 6 -12.771 1.778 0.572 1.00 0.00 N ATOM 0 H GLN A 6 -10.205 3.865 0.659 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.102 1.233 0.370 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.467 3.252 -1.357 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.463 2.063 -2.162 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.257 0.669 -2.032 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.858 0.493 -0.334 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.142 1.289 1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.636 2.187 0.925 1.00 0.00 H new ATOM 72 N ILE A 7 -7.233 3.779 -0.136 1.00 0.00 N ATOM 73 CA ILE A 7 -5.891 4.224 -0.472 1.00 0.00 C ATOM 74 C ILE A 7 -4.885 3.549 0.464 1.00 0.00 C ATOM 75 O ILE A 7 -3.689 3.525 0.181 1.00 0.00 O ATOM 76 CB ILE A 7 -5.814 5.751 -0.457 1.00 0.00 C ATOM 77 CG1 ILE A 7 -4.791 6.258 -1.476 1.00 0.00 C ATOM 78 CG2 ILE A 7 -5.528 6.273 0.952 1.00 0.00 C ATOM 79 CD1 ILE A 7 -5.263 7.560 -2.126 1.00 0.00 C ATOM 0 H ILE A 7 -7.799 4.467 0.360 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.634 3.924 -1.488 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.786 6.145 -0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.832 6.420 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.632 5.501 -2.244 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.478 7.362 0.934 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.325 5.957 1.626 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.577 5.872 1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.518 7.898 -2.846 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.210 7.389 -2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.398 8.322 -1.358 1.00 0.00 H new ATOM 91 N SER A 8 -5.409 3.018 1.560 1.00 0.00 N ATOM 92 CA SER A 8 -4.572 2.344 2.538 1.00 0.00 C ATOM 93 C SER A 8 -4.082 1.008 1.976 1.00 0.00 C ATOM 94 O SER A 8 -3.207 0.369 2.560 1.00 0.00 O ATOM 95 CB SER A 8 -5.328 2.124 3.850 1.00 0.00 C ATOM 96 OG SER A 8 -4.447 1.826 4.929 1.00 0.00 O ATOM 0 H SER A 8 -6.402 3.041 1.792 1.00 0.00 H new ATOM 0 HA SER A 8 -3.711 2.979 2.748 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.906 3.017 4.090 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.039 1.307 3.726 1.00 0.00 H new ATOM 0 HG SER A 8 -3.755 1.203 4.624 1.00 0.00 H new ATOM 102 N HIS A 9 -4.669 0.625 0.852 1.00 0.00 N ATOM 103 CA HIS A 9 -4.303 -0.624 0.206 1.00 0.00 C ATOM 104 C HIS A 9 -3.083 -0.400 -0.690 1.00 0.00 C ATOM 105 O HIS A 9 -2.599 -1.333 -1.331 1.00 0.00 O ATOM 106 CB HIS A 9 -5.494 -1.214 -0.552 1.00 0.00 C ATOM 107 CG HIS A 9 -5.488 -2.722 -0.629 1.00 0.00 C ATOM 108 ND1 HIS A 9 -4.618 -3.428 -1.442 1.00 0.00 N ATOM 109 CD2 HIS A 9 -6.252 -3.650 0.015 1.00 0.00 C ATOM 110 CE1 HIS A 9 -4.859 -4.721 -1.287 1.00 0.00 C ATOM 111 NE2 HIS A 9 -5.871 -4.857 -0.385 1.00 0.00 N ATOM 0 H HIS A 9 -5.395 1.157 0.372 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.027 -1.360 0.961 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.416 -0.889 -0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.504 -0.809 -1.564 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.912 -3.022 -2.056 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.034 -3.439 0.729 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.343 -5.527 -1.788 1.00 0.00 H new ATOM 119 N LYS A 10 -2.621 0.841 -0.707 1.00 0.00 N ATOM 120 CA LYS A 10 -1.467 1.199 -1.514 1.00 0.00 C ATOM 121 C LYS A 10 -0.188 0.899 -0.728 1.00 0.00 C ATOM 122 O LYS A 10 0.913 0.987 -1.271 1.00 0.00 O ATOM 123 CB LYS A 10 -1.572 2.652 -1.985 1.00 0.00 C ATOM 124 CG LYS A 10 -0.955 3.606 -0.961 1.00 0.00 C ATOM 125 CD LYS A 10 -1.080 5.059 -1.422 1.00 0.00 C ATOM 126 CE LYS A 10 -0.626 6.024 -0.324 1.00 0.00 C ATOM 127 NZ LYS A 10 0.826 6.292 -0.437 1.00 0.00 N ATOM 0 H LYS A 10 -3.025 1.612 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.434 0.595 -2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.066 2.765 -2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.619 2.912 -2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.451 3.482 0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.096 3.357 -0.813 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.479 5.213 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.115 5.271 -1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.181 6.959 -0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.849 5.600 0.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.117 6.948 0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.352 5.400 -0.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.030 6.716 -1.364 1.00 0.00 H new ATOM 140 N ARG A 11 -0.376 0.551 0.536 1.00 0.00 N ATOM 141 CA ARG A 11 0.748 0.237 1.400 1.00 0.00 C ATOM 142 C ARG A 11 1.413 -1.067 0.955 1.00 0.00 C ATOM 143 O ARG A 11 2.469 -1.437 1.466 1.00 0.00 O ATOM 144 CB ARG A 11 0.303 0.102 2.858 1.00 0.00 C ATOM 145 CG ARG A 11 0.032 -1.361 3.215 1.00 0.00 C ATOM 146 CD ARG A 11 -1.064 -1.949 2.324 1.00 0.00 C ATOM 147 NE ARG A 11 -0.840 -3.401 2.139 1.00 0.00 N ATOM 148 CZ ARG A 11 -1.821 -4.289 1.872 1.00 0.00 C ATOM 149 NH1 ARG A 11 -3.102 -3.881 1.756 1.00 0.00 N ATOM 150 NH2 ARG A 11 -1.507 -5.563 1.726 1.00 0.00 N ATOM 0 H ARG A 11 -1.290 0.480 0.982 1.00 0.00 H new ATOM 0 HA ARG A 11 1.462 1.057 1.324 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.074 0.504 3.516 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.598 0.693 3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.947 -1.942 3.103 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.266 -1.435 4.261 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.042 -1.778 2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.067 -1.447 1.357 1.00 0.00 H new ATOM 0 HE ARG A 11 0.114 -3.752 2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.335 -2.895 1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.837 -4.559 1.554 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.536 -5.862 1.815 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.235 -6.248 1.524 1.00 0.00 H new ATOM 163 N HIS A 12 0.766 -1.730 0.008 1.00 0.00 N ATOM 164 CA HIS A 12 1.281 -2.986 -0.513 1.00 0.00 C ATOM 165 C HIS A 12 2.610 -2.738 -1.230 1.00 0.00 C ATOM 166 O HIS A 12 3.455 -3.628 -1.303 1.00 0.00 O ATOM 167 CB HIS A 12 0.244 -3.670 -1.405 1.00 0.00 C ATOM 168 CG HIS A 12 0.106 -3.048 -2.774 1.00 0.00 C ATOM 169 ND1 HIS A 12 -0.228 -1.718 -2.964 1.00 0.00 N ATOM 170 CD2 HIS A 12 0.262 -3.587 -4.017 1.00 0.00 C ATOM 171 CE1 HIS A 12 -0.270 -1.479 -4.266 1.00 0.00 C ATOM 172 NE2 HIS A 12 0.033 -2.639 -4.918 1.00 0.00 N ATOM 0 H HIS A 12 -0.111 -1.421 -0.413 1.00 0.00 H new ATOM 0 HA HIS A 12 1.476 -3.673 0.311 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.514 -4.720 -1.520 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.724 -3.643 -0.905 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.527 -4.612 -4.232 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.503 -0.532 -4.730 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.076 -2.758 -5.930 1.00 0.00 H new ATOM 180 N LYS A 13 2.752 -1.524 -1.741 1.00 0.00 N ATOM 181 CA LYS A 13 3.963 -1.148 -2.450 1.00 0.00 C ATOM 182 C LYS A 13 5.160 -1.266 -1.504 1.00 0.00 C ATOM 183 O LYS A 13 6.296 -1.419 -1.951 1.00 0.00 O ATOM 184 CB LYS A 13 3.809 0.239 -3.077 1.00 0.00 C ATOM 185 CG LYS A 13 3.326 0.136 -4.525 1.00 0.00 C ATOM 186 CD LYS A 13 2.803 1.484 -5.026 1.00 0.00 C ATOM 187 CE LYS A 13 1.460 1.322 -5.740 1.00 0.00 C ATOM 188 NZ LYS A 13 1.314 2.335 -6.808 1.00 0.00 N ATOM 0 H LYS A 13 2.048 -0.788 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 13 4.144 -1.829 -3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.101 0.829 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.763 0.764 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.144 -0.200 -5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.538 -0.613 -4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.691 2.169 -4.186 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.529 1.929 -5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.387 0.322 -6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.646 1.422 -5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.397 2.210 -7.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.362 3.287 -6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.080 2.221 -7.502 1.00 0.00 H new ATOM 201 N THR A 14 4.865 -1.189 -0.215 1.00 0.00 N ATOM 202 CA THR A 14 5.902 -1.285 0.797 1.00 0.00 C ATOM 203 C THR A 14 6.368 -2.734 0.947 1.00 0.00 C ATOM 204 O THR A 14 7.488 -2.987 1.389 1.00 0.00 O ATOM 205 CB THR A 14 5.354 -0.687 2.094 1.00 0.00 C ATOM 206 OG1 THR A 14 6.520 -0.354 2.843 1.00 0.00 O ATOM 207 CG2 THR A 14 4.637 -1.723 2.960 1.00 0.00 C ATOM 0 H THR A 14 3.922 -1.061 0.152 1.00 0.00 H new ATOM 0 HA THR A 14 6.788 -0.719 0.510 1.00 0.00 H new ATOM 0 HB THR A 14 4.666 0.125 1.857 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.256 0.042 3.700 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.268 -1.246 3.868 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.799 -2.144 2.405 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.332 -2.519 3.226 1.00 0.00 H new ATOM 215 N ASP A 15 5.486 -3.649 0.570 1.00 0.00 N ATOM 216 CA ASP A 15 5.794 -5.066 0.656 1.00 0.00 C ATOM 217 C ASP A 15 6.757 -5.445 -0.471 1.00 0.00 C ATOM 218 O ASP A 15 7.540 -6.383 -0.334 1.00 0.00 O ATOM 219 CB ASP A 15 4.530 -5.914 0.502 1.00 0.00 C ATOM 220 CG ASP A 15 3.609 -5.928 1.724 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.791 -6.728 2.653 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.656 -5.059 1.698 1.00 0.00 O ATOM 0 H ASP A 15 4.558 -3.436 0.204 1.00 0.00 H new ATOM 0 HA ASP A 15 6.239 -5.255 1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.966 -5.546 -0.355 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.823 -6.939 0.275 1.00 0.00 H new ATOM 228 N SER A 16 6.667 -4.695 -1.560 1.00 0.00 N ATOM 229 CA SER A 16 7.521 -4.939 -2.710 1.00 0.00 C ATOM 230 C SER A 16 8.938 -4.440 -2.425 1.00 0.00 C ATOM 231 O SER A 16 9.895 -4.881 -3.060 1.00 0.00 O ATOM 232 CB SER A 16 6.961 -4.265 -3.964 1.00 0.00 C ATOM 233 OG SER A 16 7.759 -4.533 -5.114 1.00 0.00 O ATOM 0 H SER A 16 6.015 -3.918 -1.670 1.00 0.00 H new ATOM 0 HA SER A 16 7.552 -6.013 -2.892 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.943 -4.613 -4.139 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.906 -3.188 -3.803 1.00 0.00 H new ATOM 0 HG SER A 16 7.368 -4.087 -5.894 1.00 0.00 H new ATOM 239 N PHE A 17 9.028 -3.525 -1.470 1.00 0.00 N ATOM 240 CA PHE A 17 10.313 -2.961 -1.094 1.00 0.00 C ATOM 241 C PHE A 17 11.127 -3.955 -0.263 1.00 0.00 C ATOM 242 O PHE A 17 12.353 -3.866 -0.207 1.00 0.00 O ATOM 243 CB PHE A 17 10.025 -1.721 -0.246 1.00 0.00 C ATOM 244 CG PHE A 17 10.781 -0.469 -0.698 1.00 0.00 C ATOM 245 CD1 PHE A 17 12.021 -0.207 -0.204 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.212 0.383 -1.594 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.721 0.954 -0.624 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.912 1.544 -2.013 1.00 0.00 C ATOM 249 CZ PHE A 17 12.152 1.805 -1.520 1.00 0.00 C ATOM 0 H PHE A 17 8.232 -3.161 -0.946 1.00 0.00 H new ATOM 0 HA PHE A 17 10.889 -2.719 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.955 -1.516 -0.272 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.283 -1.935 0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.473 -0.882 0.508 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.227 0.175 -1.986 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.706 1.162 -0.232 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.460 2.220 -2.723 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.685 2.688 -1.840 1.00 0.00 H new ATOM 259 N VAL A 18 10.412 -4.879 0.361 1.00 0.00 N ATOM 260 CA VAL A 18 11.052 -5.889 1.188 1.00 0.00 C ATOM 261 C VAL A 18 11.799 -6.877 0.290 1.00 0.00 C ATOM 262 O VAL A 18 12.814 -7.444 0.693 1.00 0.00 O ATOM 263 CB VAL A 18 10.014 -6.565 2.087 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.693 -7.382 3.187 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.052 -5.534 2.683 1.00 0.00 C ATOM 0 H VAL A 18 9.396 -4.950 0.311 1.00 0.00 H new ATOM 0 HA VAL A 18 11.786 -5.431 1.851 1.00 0.00 H new ATOM 0 HB VAL A 18 9.431 -7.251 1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.934 -7.852 3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.319 -8.152 2.735 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.311 -6.725 3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.324 -6.040 3.318 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.614 -4.813 3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.532 -5.014 1.879 1.00 0.00 H new ATOM 275 N GLY A 19 11.269 -7.053 -0.912 1.00 0.00 N ATOM 276 CA GLY A 19 11.872 -7.964 -1.870 1.00 0.00 C ATOM 277 C GLY A 19 12.986 -7.270 -2.657 1.00 0.00 C ATOM 278 O GLY A 19 13.629 -7.888 -3.504 1.00 0.00 O ATOM 0 H GLY A 19 10.429 -6.580 -1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.276 -8.832 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.110 -8.332 -2.558 1.00 0.00 H new ATOM 282 N LEU A 20 13.181 -5.997 -2.349 1.00 0.00 N ATOM 283 CA LEU A 20 14.206 -5.213 -3.017 1.00 0.00 C ATOM 284 C LEU A 20 15.519 -5.330 -2.240 1.00 0.00 C ATOM 285 O LEU A 20 16.596 -5.139 -2.802 1.00 0.00 O ATOM 286 CB LEU A 20 13.734 -3.771 -3.215 1.00 0.00 C ATOM 287 CG LEU A 20 13.678 -3.276 -4.662 1.00 0.00 C ATOM 288 CD1 LEU A 20 15.080 -3.195 -5.269 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.740 -4.144 -5.501 1.00 0.00 C ATOM 0 H LEU A 20 12.646 -5.488 -1.645 1.00 0.00 H new ATOM 0 HA LEU A 20 14.392 -5.603 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.740 -3.672 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.396 -3.113 -2.652 1.00 0.00 H new ATOM 0 HG LEU A 20 13.269 -2.266 -4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.011 -2.841 -6.297 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.689 -2.503 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.540 -4.183 -5.256 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.718 -3.771 -6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.097 -5.174 -5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.735 -4.107 -5.080 1.00 0.00 H new ATOM 301 N MET A 21 15.385 -5.643 -0.959 1.00 0.00 N ATOM 302 CA MET A 21 16.547 -5.787 -0.100 1.00 0.00 C ATOM 303 C MET A 21 17.179 -7.172 -0.259 1.00 0.00 C ATOM 304 O MET A 21 18.000 -7.583 0.560 1.00 0.00 O ATOM 305 CB MET A 21 16.132 -5.581 1.359 1.00 0.00 C ATOM 306 CG MET A 21 16.374 -4.135 1.798 1.00 0.00 C ATOM 307 SD MET A 21 17.201 -4.108 3.379 1.00 0.00 S ATOM 308 CE MET A 21 15.882 -4.692 4.429 1.00 0.00 C ATOM 0 H MET A 21 14.490 -5.801 -0.496 1.00 0.00 H new ATOM 0 HA MET A 21 17.283 -5.037 -0.388 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.078 -5.830 1.480 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.695 -6.259 2.000 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.978 -3.616 1.053 1.00 0.00 H new ATOM 0 HG3 MET A 21 15.425 -3.603 1.865 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.188 -4.618 5.473 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.992 -4.083 4.268 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.659 -5.732 4.189 1.00 0.00 H new TER 318 MET A 21