USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 151 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 MET CE :methyl -142:sc= -0.359 (180deg=-1.41) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.097 USER MOD Single : A 6 LYS NZ :NH3+ -139:sc= -0.0131 (180deg=-0.31) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 90:sc= 1.24 USER MOD Single : A 15 LYS NZ :NH3+ -143:sc= 1.06 (180deg=0.43) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.410 5.833 -0.663 1.00 0.00 N ATOM 2 CA MET A 1 -11.844 4.481 -1.115 1.00 0.00 C ATOM 3 C MET A 1 -10.725 3.465 -0.866 1.00 0.00 C ATOM 4 O MET A 1 -9.613 3.643 -1.325 1.00 0.00 O ATOM 5 CB MET A 1 -12.107 4.628 -2.618 1.00 0.00 C ATOM 6 CG MET A 1 -13.385 3.878 -2.996 1.00 0.00 C ATOM 7 SD MET A 1 -13.124 2.098 -2.795 1.00 0.00 S ATOM 8 CE MET A 1 -14.670 1.547 -3.558 1.00 0.00 C ATOM 0 H1 MET A 1 -12.173 6.518 -0.835 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.191 5.806 0.353 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.562 6.120 -1.192 1.00 0.00 H new ATOM 0 HA MET A 1 -12.726 4.128 -0.581 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.203 5.682 -2.878 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.263 4.235 -3.184 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.212 4.208 -2.368 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.659 4.102 -4.027 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.059 0.687 -3.012 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.399 2.356 -3.528 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.484 1.265 -4.594 1.00 0.00 H new ATOM 20 N ALA A 2 -10.999 2.410 -0.140 1.00 0.00 N ATOM 21 CA ALA A 2 -9.944 1.390 0.138 1.00 0.00 C ATOM 22 C ALA A 2 -10.509 -0.021 -0.070 1.00 0.00 C ATOM 23 O ALA A 2 -10.884 -0.692 0.875 1.00 0.00 O ATOM 24 CB ALA A 2 -9.556 1.616 1.605 1.00 0.00 C ATOM 0 H ALA A 2 -11.910 2.212 0.273 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.084 1.484 -0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -8.782 0.904 1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.179 2.631 1.729 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.431 1.474 2.239 1.00 0.00 H new ATOM 30 N THR A 3 -10.560 -0.479 -1.291 1.00 0.00 N ATOM 31 CA THR A 3 -11.090 -1.844 -1.560 1.00 0.00 C ATOM 32 C THR A 3 -9.992 -2.870 -1.277 1.00 0.00 C ATOM 33 O THR A 3 -10.148 -3.744 -0.442 1.00 0.00 O ATOM 34 CB THR A 3 -11.475 -1.843 -3.046 1.00 0.00 C ATOM 35 OG1 THR A 3 -10.585 -0.998 -3.771 1.00 0.00 O ATOM 36 CG2 THR A 3 -12.907 -1.330 -3.205 1.00 0.00 C ATOM 0 H THR A 3 -10.256 0.037 -2.117 1.00 0.00 H new ATOM 0 HA THR A 3 -11.945 -2.100 -0.934 1.00 0.00 H new ATOM 0 HB THR A 3 -11.408 -2.859 -3.435 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.832 -1.000 -4.719 1.00 0.00 H new ATOM 0 HG21 THR A 3 -13.178 -1.330 -4.261 1.00 0.00 H new ATOM 0 HG22 THR A 3 -13.589 -1.978 -2.655 1.00 0.00 H new ATOM 0 HG23 THR A 3 -12.976 -0.315 -2.813 1.00 0.00 H new ATOM 44 N LEU A 4 -8.878 -2.762 -1.955 1.00 0.00 N ATOM 45 CA LEU A 4 -7.767 -3.721 -1.722 1.00 0.00 C ATOM 46 C LEU A 4 -6.478 -2.967 -1.377 1.00 0.00 C ATOM 47 O LEU A 4 -5.464 -3.121 -2.036 1.00 0.00 O ATOM 48 CB LEU A 4 -7.621 -4.473 -3.046 1.00 0.00 C ATOM 49 CG LEU A 4 -8.603 -5.645 -3.091 1.00 0.00 C ATOM 50 CD1 LEU A 4 -8.546 -6.307 -4.468 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.239 -6.678 -2.019 1.00 0.00 C ATOM 0 H LEU A 4 -8.694 -2.048 -2.660 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.964 -4.396 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.809 -3.797 -3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.600 -4.838 -3.156 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.609 -5.271 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.246 -7.142 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.815 -5.579 -5.233 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.536 -6.673 -4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.944 -7.508 -2.059 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.230 -7.050 -2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.283 -6.212 -1.035 1.00 0.00 H new ATOM 63 N GLU A 5 -6.501 -2.160 -0.347 1.00 0.00 N ATOM 64 CA GLU A 5 -5.264 -1.404 0.038 1.00 0.00 C ATOM 65 C GLU A 5 -4.144 -2.377 0.452 1.00 0.00 C ATOM 66 O GLU A 5 -2.993 -2.000 0.524 1.00 0.00 O ATOM 67 CB GLU A 5 -5.672 -0.506 1.214 1.00 0.00 C ATOM 68 CG GLU A 5 -6.173 -1.355 2.393 1.00 0.00 C ATOM 69 CD GLU A 5 -5.945 -0.594 3.697 1.00 0.00 C ATOM 70 OE1 GLU A 5 -4.800 -0.442 4.083 1.00 0.00 O ATOM 71 OE2 GLU A 5 -6.917 -0.172 4.288 1.00 0.00 O ATOM 0 H GLU A 5 -7.316 -1.990 0.243 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.876 -0.816 -0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.822 0.098 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.454 0.184 0.898 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.233 -1.579 2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.646 -2.309 2.419 1.00 0.00 H new ATOM 78 N LYS A 6 -4.478 -3.618 0.716 1.00 0.00 N ATOM 79 CA LYS A 6 -3.447 -4.627 1.118 1.00 0.00 C ATOM 80 C LYS A 6 -2.248 -4.584 0.170 1.00 0.00 C ATOM 81 O LYS A 6 -1.117 -4.766 0.587 1.00 0.00 O ATOM 82 CB LYS A 6 -4.150 -5.979 1.007 1.00 0.00 C ATOM 83 CG LYS A 6 -4.081 -6.705 2.353 1.00 0.00 C ATOM 84 CD LYS A 6 -5.095 -7.856 2.384 1.00 0.00 C ATOM 85 CE LYS A 6 -4.462 -9.088 3.043 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.516 -9.629 2.026 1.00 0.00 N ATOM 0 H LYS A 6 -5.431 -3.978 0.669 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.066 -4.436 2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.190 -5.837 0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.678 -6.583 0.232 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.075 -7.092 2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.288 -6.006 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.985 -7.554 2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.415 -8.098 1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.941 -8.820 3.962 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.219 -9.826 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.575 -10.667 2.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.766 -9.258 1.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.546 -9.340 2.266 1.00 0.00 H new ATOM 100 N LEU A 7 -2.479 -4.342 -1.092 1.00 0.00 N ATOM 101 CA LEU A 7 -1.348 -4.272 -2.065 1.00 0.00 C ATOM 102 C LEU A 7 -0.314 -3.226 -1.605 1.00 0.00 C ATOM 103 O LEU A 7 0.804 -3.205 -2.082 1.00 0.00 O ATOM 104 CB LEU A 7 -1.985 -3.866 -3.407 1.00 0.00 C ATOM 105 CG LEU A 7 -2.211 -2.346 -3.461 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.030 -1.668 -4.166 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.497 -2.053 -4.238 1.00 0.00 C ATOM 0 H LEU A 7 -3.404 -4.189 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.818 -5.221 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.339 -4.172 -4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.935 -4.385 -3.537 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.295 -1.959 -2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.196 -0.591 -4.201 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.111 -1.876 -3.618 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.942 -2.055 -5.181 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.660 -0.976 -4.278 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.407 -2.445 -5.251 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.340 -2.530 -3.738 1.00 0.00 H new ATOM 119 N MET A 8 -0.675 -2.361 -0.681 1.00 0.00 N ATOM 120 CA MET A 8 0.289 -1.329 -0.198 1.00 0.00 C ATOM 121 C MET A 8 1.325 -1.982 0.712 1.00 0.00 C ATOM 122 O MET A 8 2.510 -1.825 0.500 1.00 0.00 O ATOM 123 CB MET A 8 -0.545 -0.306 0.575 1.00 0.00 C ATOM 124 CG MET A 8 -1.428 0.484 -0.397 1.00 0.00 C ATOM 125 SD MET A 8 -0.415 1.693 -1.283 1.00 0.00 S ATOM 126 CE MET A 8 -1.375 3.161 -0.835 1.00 0.00 C ATOM 0 H MET A 8 -1.596 -2.330 -0.244 1.00 0.00 H new ATOM 0 HA MET A 8 0.828 -0.854 -1.018 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.165 -0.813 1.314 1.00 0.00 H new ATOM 0 HB3 MET A 8 0.110 0.374 1.120 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.906 -0.194 -1.104 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.225 0.990 0.148 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.920 4.044 -1.284 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.396 3.053 -1.200 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.387 3.271 0.249 1.00 0.00 H new ATOM 136 N LYS A 9 0.907 -2.736 1.703 1.00 0.00 N ATOM 137 CA LYS A 9 1.912 -3.414 2.580 1.00 0.00 C ATOM 138 C LYS A 9 2.778 -4.287 1.686 1.00 0.00 C ATOM 139 O LYS A 9 3.983 -4.336 1.821 1.00 0.00 O ATOM 140 CB LYS A 9 1.105 -4.259 3.571 1.00 0.00 C ATOM 141 CG LYS A 9 1.914 -4.467 4.852 1.00 0.00 C ATOM 142 CD LYS A 9 1.329 -3.609 5.977 1.00 0.00 C ATOM 143 CE LYS A 9 2.367 -3.449 7.098 1.00 0.00 C ATOM 144 NZ LYS A 9 1.777 -2.460 8.043 1.00 0.00 N ATOM 0 H LYS A 9 -0.070 -2.908 1.939 1.00 0.00 H new ATOM 0 HA LYS A 9 2.558 -2.723 3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.162 -3.764 3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.858 -5.223 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.897 -5.519 5.137 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.957 -4.199 4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.043 -2.631 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.424 -4.074 6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.560 -4.400 7.594 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.320 -3.096 6.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.433 -2.302 8.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.611 -1.561 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.875 -2.825 8.409 1.00 0.00 H new ATOM 158 N ALA A 10 2.156 -4.919 0.738 1.00 0.00 N ATOM 159 CA ALA A 10 2.898 -5.748 -0.251 1.00 0.00 C ATOM 160 C ALA A 10 3.922 -4.888 -0.934 1.00 0.00 C ATOM 161 O ALA A 10 5.118 -5.080 -0.847 1.00 0.00 O ATOM 162 CB ALA A 10 1.869 -6.056 -1.327 1.00 0.00 C ATOM 0 H ALA A 10 1.145 -4.897 0.602 1.00 0.00 H new ATOM 0 HA ALA A 10 3.361 -6.617 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.327 -6.667 -2.104 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.032 -6.597 -0.886 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.509 -5.124 -1.763 1.00 0.00 H new ATOM 168 N PHE A 11 3.401 -3.952 -1.656 1.00 0.00 N ATOM 169 CA PHE A 11 4.224 -3.042 -2.419 1.00 0.00 C ATOM 170 C PHE A 11 5.222 -2.337 -1.553 1.00 0.00 C ATOM 171 O PHE A 11 6.393 -2.392 -1.792 1.00 0.00 O ATOM 172 CB PHE A 11 3.265 -2.020 -2.945 1.00 0.00 C ATOM 173 CG PHE A 11 4.100 -1.016 -3.623 1.00 0.00 C ATOM 174 CD1 PHE A 11 4.674 -1.327 -4.843 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.308 0.200 -3.006 1.00 0.00 C ATOM 176 CE1 PHE A 11 5.478 -0.376 -5.480 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.108 1.159 -3.625 1.00 0.00 C ATOM 178 CZ PHE A 11 5.694 0.874 -4.871 1.00 0.00 C ATOM 0 H PHE A 11 2.398 -3.788 -1.741 1.00 0.00 H new ATOM 0 HA PHE A 11 4.779 -3.577 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.551 -2.469 -3.636 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.687 -1.570 -2.137 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.503 -2.292 -5.298 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.854 0.408 -2.049 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.931 -0.600 -6.435 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.277 2.115 -3.151 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.310 1.614 -5.360 1.00 0.00 H new ATOM 188 N GLU A 12 4.770 -1.633 -0.577 1.00 0.00 N ATOM 189 CA GLU A 12 5.725 -0.891 0.262 1.00 0.00 C ATOM 190 C GLU A 12 6.818 -1.861 0.726 1.00 0.00 C ATOM 191 O GLU A 12 7.997 -1.564 0.660 1.00 0.00 O ATOM 192 CB GLU A 12 4.920 -0.338 1.437 1.00 0.00 C ATOM 193 CG GLU A 12 4.372 1.044 1.079 1.00 0.00 C ATOM 194 CD GLU A 12 5.086 2.091 1.920 1.00 0.00 C ATOM 195 OE1 GLU A 12 4.658 2.317 3.035 1.00 0.00 O ATOM 196 OE2 GLU A 12 6.059 2.642 1.444 1.00 0.00 O ATOM 0 H GLU A 12 3.787 -1.537 -0.322 1.00 0.00 H new ATOM 0 HA GLU A 12 6.214 -0.073 -0.268 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.100 -1.014 1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.551 -0.272 2.324 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.523 1.246 0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.298 1.082 1.262 1.00 0.00 H new ATOM 203 N SER A 13 6.431 -3.046 1.131 1.00 0.00 N ATOM 204 CA SER A 13 7.444 -4.069 1.527 1.00 0.00 C ATOM 205 C SER A 13 8.349 -4.390 0.313 1.00 0.00 C ATOM 206 O SER A 13 9.445 -4.894 0.453 1.00 0.00 O ATOM 207 CB SER A 13 6.618 -5.295 1.934 1.00 0.00 C ATOM 208 OG SER A 13 6.022 -5.053 3.203 1.00 0.00 O ATOM 0 H SER A 13 5.459 -3.347 1.204 1.00 0.00 H new ATOM 0 HA SER A 13 8.096 -3.737 2.335 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.848 -5.494 1.189 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.254 -6.179 1.979 1.00 0.00 H new ATOM 0 HG SER A 13 5.146 -4.631 3.078 1.00 0.00 H new ATOM 214 N LEU A 14 7.886 -4.072 -0.865 1.00 0.00 N ATOM 215 CA LEU A 14 8.664 -4.298 -2.118 1.00 0.00 C ATOM 216 C LEU A 14 9.360 -2.988 -2.488 1.00 0.00 C ATOM 217 O LEU A 14 10.494 -2.968 -2.919 1.00 0.00 O ATOM 218 CB LEU A 14 7.568 -4.763 -3.122 1.00 0.00 C ATOM 219 CG LEU A 14 7.755 -4.233 -4.557 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.523 -2.728 -4.595 1.00 0.00 C ATOM 221 CD2 LEU A 14 9.152 -4.549 -5.087 1.00 0.00 C ATOM 0 H LEU A 14 6.969 -3.651 -1.015 1.00 0.00 H new ATOM 0 HA LEU A 14 9.465 -5.036 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.555 -5.853 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.594 -4.442 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 14 7.024 -4.731 -5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.658 -2.365 -5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.509 -2.508 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.236 -2.233 -3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.252 -4.162 -6.101 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.899 -4.082 -4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.303 -5.628 -5.094 1.00 0.00 H new ATOM 233 N LYS A 15 8.707 -1.893 -2.231 1.00 0.00 N ATOM 234 CA LYS A 15 9.309 -0.564 -2.450 1.00 0.00 C ATOM 235 C LYS A 15 10.601 -0.558 -1.650 1.00 0.00 C ATOM 236 O LYS A 15 11.644 -0.103 -2.080 1.00 0.00 O ATOM 237 CB LYS A 15 8.246 0.354 -1.840 1.00 0.00 C ATOM 238 CG LYS A 15 8.871 1.398 -0.921 1.00 0.00 C ATOM 239 CD LYS A 15 8.222 2.766 -1.167 1.00 0.00 C ATOM 240 CE LYS A 15 8.880 3.826 -0.282 1.00 0.00 C ATOM 241 NZ LYS A 15 8.514 3.458 1.116 1.00 0.00 N ATOM 0 H LYS A 15 7.754 -1.870 -1.868 1.00 0.00 H new ATOM 0 HA LYS A 15 9.550 -0.280 -3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.694 0.853 -2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.527 -0.243 -1.279 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.738 1.105 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.944 1.457 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.324 3.042 -2.216 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.154 2.714 -0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.962 3.833 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.521 4.824 -0.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.346 4.322 1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.650 2.879 1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.290 2.916 1.547 1.00 0.00 H new ATOM 255 N SER A 16 10.484 -1.102 -0.476 1.00 0.00 N ATOM 256 CA SER A 16 11.620 -1.248 0.475 1.00 0.00 C ATOM 257 C SER A 16 12.926 -1.581 -0.257 1.00 0.00 C ATOM 258 O SER A 16 13.831 -0.772 -0.349 1.00 0.00 O ATOM 259 CB SER A 16 11.187 -2.438 1.338 1.00 0.00 C ATOM 260 OG SER A 16 10.702 -1.972 2.595 1.00 0.00 O ATOM 0 H SER A 16 9.602 -1.470 -0.119 1.00 0.00 H new ATOM 0 HA SER A 16 11.818 -0.336 1.038 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.410 -3.006 0.826 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.029 -3.114 1.490 1.00 0.00 H new ATOM 0 HG SER A 16 10.425 -2.736 3.142 1.00 0.00 H new ATOM 266 N PHE A 17 13.023 -2.778 -0.759 1.00 0.00 N ATOM 267 CA PHE A 17 14.253 -3.211 -1.471 1.00 0.00 C ATOM 268 C PHE A 17 14.256 -2.709 -2.922 1.00 0.00 C ATOM 269 O PHE A 17 13.472 -1.859 -3.290 1.00 0.00 O ATOM 270 CB PHE A 17 14.224 -4.748 -1.408 1.00 0.00 C ATOM 271 CG PHE A 17 12.950 -5.302 -1.985 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.686 -5.175 -3.350 1.00 0.00 C ATOM 273 CD2 PHE A 17 12.037 -5.956 -1.150 1.00 0.00 C ATOM 274 CE1 PHE A 17 11.510 -5.700 -3.880 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.867 -6.489 -1.681 1.00 0.00 C ATOM 276 CZ PHE A 17 10.599 -6.361 -3.046 1.00 0.00 C ATOM 0 H PHE A 17 12.290 -3.485 -0.705 1.00 0.00 H new ATOM 0 HA PHE A 17 15.156 -2.804 -1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.077 -5.151 -1.954 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.326 -5.072 -0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.392 -4.671 -3.993 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.241 -6.047 -0.093 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.300 -5.597 -4.934 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.166 -7.001 -1.038 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.689 -6.772 -3.458 1.00 0.00 H new HETATM 286 N NH2 A 18 15.119 -3.201 -3.765 1.00 0.00 N TER 289 NH2 A 18