USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=7 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.344) USER MOD Single : A 8 MET CE :methyl -120:sc= -0.251 (180deg=-1.14) USER MOD Single : A 9 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0961) USER MOD Single : A 13 SER OG : rot 74:sc= 1.24 USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= 0.801 (180deg=-1.36!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.086 0.216 0.685 1.00 0.00 N ATOM 2 CA MET A 1 -14.372 1.372 0.072 1.00 0.00 C ATOM 3 C MET A 1 -12.908 1.385 0.524 1.00 0.00 C ATOM 4 O MET A 1 -12.607 1.591 1.687 1.00 0.00 O ATOM 5 CB MET A 1 -15.111 2.619 0.576 1.00 0.00 C ATOM 6 CG MET A 1 -16.173 3.034 -0.445 1.00 0.00 C ATOM 7 SD MET A 1 -17.295 4.239 0.303 1.00 0.00 S ATOM 8 CE MET A 1 -16.629 5.713 -0.511 1.00 0.00 C ATOM 0 H1 MET A 1 -16.078 0.215 0.373 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.629 -0.670 0.389 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.049 0.295 1.721 1.00 0.00 H new ATOM 0 HA MET A 1 -14.367 1.324 -1.017 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.579 2.413 1.539 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.405 3.434 0.733 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.697 3.464 -1.326 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.732 2.160 -0.779 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.187 6.591 -0.186 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.578 5.832 -0.246 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.720 5.604 -1.592 1.00 0.00 H new ATOM 20 N ALA A 2 -11.999 1.159 -0.385 1.00 0.00 N ATOM 21 CA ALA A 2 -10.551 1.154 -0.028 1.00 0.00 C ATOM 22 C ALA A 2 -9.729 1.558 -1.246 1.00 0.00 C ATOM 23 O ALA A 2 -10.214 1.537 -2.364 1.00 0.00 O ATOM 24 CB ALA A 2 -10.236 -0.289 0.371 1.00 0.00 C ATOM 0 H ALA A 2 -12.199 0.976 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.318 1.852 0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.185 -0.369 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.857 -0.576 1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.442 -0.952 -0.469 1.00 0.00 H new ATOM 30 N THR A 3 -8.502 1.929 -1.045 1.00 0.00 N ATOM 31 CA THR A 3 -7.649 2.330 -2.191 1.00 0.00 C ATOM 32 C THR A 3 -6.593 1.247 -2.444 1.00 0.00 C ATOM 33 O THR A 3 -6.700 0.464 -3.370 1.00 0.00 O ATOM 34 CB THR A 3 -7.006 3.648 -1.747 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.690 3.577 -0.361 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.982 4.797 -1.983 1.00 0.00 C ATOM 0 H THR A 3 -8.050 1.972 -0.132 1.00 0.00 H new ATOM 0 HA THR A 3 -8.203 2.451 -3.122 1.00 0.00 H new ATOM 0 HB THR A 3 -6.096 3.819 -2.322 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.277 4.419 -0.076 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.524 5.734 -1.667 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.229 4.853 -3.043 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.892 4.626 -1.408 1.00 0.00 H new ATOM 44 N LEU A 4 -5.579 1.193 -1.619 1.00 0.00 N ATOM 45 CA LEU A 4 -4.510 0.170 -1.779 1.00 0.00 C ATOM 46 C LEU A 4 -4.467 -0.708 -0.518 1.00 0.00 C ATOM 47 O LEU A 4 -3.412 -1.034 -0.013 1.00 0.00 O ATOM 48 CB LEU A 4 -3.230 0.992 -1.918 1.00 0.00 C ATOM 49 CG LEU A 4 -3.303 1.835 -3.198 1.00 0.00 C ATOM 50 CD1 LEU A 4 -3.501 3.307 -2.837 1.00 0.00 C ATOM 51 CD2 LEU A 4 -2.004 1.687 -3.982 1.00 0.00 C ATOM 0 H LEU A 4 -5.447 1.826 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.660 -0.495 -2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.104 1.639 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.363 0.332 -1.953 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.141 1.490 -3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.552 3.902 -3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.428 3.422 -2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.664 3.648 -2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.057 2.286 -4.891 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.169 2.029 -3.370 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.856 0.640 -4.246 1.00 0.00 H new ATOM 63 N GLU A 5 -5.621 -1.066 -0.006 1.00 0.00 N ATOM 64 CA GLU A 5 -5.714 -1.896 1.246 1.00 0.00 C ATOM 65 C GLU A 5 -4.646 -3.004 1.324 1.00 0.00 C ATOM 66 O GLU A 5 -4.147 -3.299 2.393 1.00 0.00 O ATOM 67 CB GLU A 5 -7.119 -2.517 1.210 1.00 0.00 C ATOM 68 CG GLU A 5 -7.344 -3.220 -0.130 1.00 0.00 C ATOM 69 CD GLU A 5 -8.732 -3.845 -0.151 1.00 0.00 C ATOM 70 OE1 GLU A 5 -8.969 -4.743 0.637 1.00 0.00 O ATOM 71 OE2 GLU A 5 -9.538 -3.412 -0.950 1.00 0.00 O ATOM 0 H GLU A 5 -6.523 -0.814 -0.410 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.540 -1.273 2.123 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.232 -3.229 2.028 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.872 -1.743 1.355 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.243 -2.507 -0.948 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.586 -3.988 -0.281 1.00 0.00 H new ATOM 78 N LYS A 6 -4.314 -3.642 0.230 1.00 0.00 N ATOM 79 CA LYS A 6 -3.306 -4.742 0.297 1.00 0.00 C ATOM 80 C LYS A 6 -2.078 -4.441 -0.545 1.00 0.00 C ATOM 81 O LYS A 6 -0.964 -4.513 -0.059 1.00 0.00 O ATOM 82 CB LYS A 6 -4.040 -5.965 -0.254 1.00 0.00 C ATOM 83 CG LYS A 6 -4.668 -6.762 0.891 1.00 0.00 C ATOM 84 CD LYS A 6 -6.187 -6.544 0.896 1.00 0.00 C ATOM 85 CE LYS A 6 -6.666 -6.264 2.325 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.390 -7.516 3.084 1.00 0.00 N ATOM 0 H LYS A 6 -4.693 -3.451 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.939 -4.885 1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.813 -5.650 -0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.346 -6.596 -0.809 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.443 -7.822 0.776 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.242 -6.447 1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.446 -5.709 0.245 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.692 -7.425 0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.136 -5.416 2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.728 -6.019 2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.975 -7.537 3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.617 -8.339 2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.385 -7.547 3.349 1.00 0.00 H new ATOM 100 N LEU A 7 -2.253 -4.127 -1.798 1.00 0.00 N ATOM 101 CA LEU A 7 -1.068 -3.840 -2.658 1.00 0.00 C ATOM 102 C LEU A 7 -0.152 -2.789 -2.000 1.00 0.00 C ATOM 103 O LEU A 7 0.992 -2.643 -2.383 1.00 0.00 O ATOM 104 CB LEU A 7 -1.636 -3.342 -4.001 1.00 0.00 C ATOM 105 CG LEU A 7 -1.760 -1.809 -4.017 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.459 -1.189 -4.535 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.914 -1.411 -4.937 1.00 0.00 C ATOM 0 H LEU A 7 -3.158 -4.057 -2.263 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.448 -4.725 -2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.988 -3.666 -4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.614 -3.791 -4.174 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.950 -1.449 -3.006 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.552 -0.103 -4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.366 -1.477 -3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.264 -1.545 -5.546 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.008 -0.325 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.717 -1.774 -5.946 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.841 -1.850 -4.569 1.00 0.00 H new ATOM 119 N MET A 8 -0.629 -2.067 -1.005 1.00 0.00 N ATOM 120 CA MET A 8 0.252 -1.055 -0.353 1.00 0.00 C ATOM 121 C MET A 8 1.239 -1.753 0.582 1.00 0.00 C ATOM 122 O MET A 8 2.419 -1.484 0.536 1.00 0.00 O ATOM 123 CB MET A 8 -0.683 -0.089 0.398 1.00 0.00 C ATOM 124 CG MET A 8 -1.094 -0.659 1.765 1.00 0.00 C ATOM 125 SD MET A 8 -2.041 0.583 2.675 1.00 0.00 S ATOM 126 CE MET A 8 -2.972 -0.566 3.721 1.00 0.00 C ATOM 0 H MET A 8 -1.574 -2.137 -0.627 1.00 0.00 H new ATOM 0 HA MET A 8 0.853 -0.502 -1.075 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.183 0.870 0.537 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.573 0.099 -0.202 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.691 -1.561 1.630 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.209 -0.945 2.333 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.039 -0.440 3.540 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.682 -1.590 3.484 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.755 -0.361 4.769 1.00 0.00 H new ATOM 136 N LYS A 9 0.786 -2.678 1.401 1.00 0.00 N ATOM 137 CA LYS A 9 1.741 -3.393 2.281 1.00 0.00 C ATOM 138 C LYS A 9 2.625 -4.250 1.391 1.00 0.00 C ATOM 139 O LYS A 9 3.813 -4.360 1.604 1.00 0.00 O ATOM 140 CB LYS A 9 0.889 -4.237 3.231 1.00 0.00 C ATOM 141 CG LYS A 9 1.542 -4.254 4.619 1.00 0.00 C ATOM 142 CD LYS A 9 1.279 -2.912 5.321 1.00 0.00 C ATOM 143 CE LYS A 9 2.588 -2.343 5.886 1.00 0.00 C ATOM 144 NZ LYS A 9 2.933 -3.215 7.040 1.00 0.00 N ATOM 0 H LYS A 9 -0.191 -2.958 1.490 1.00 0.00 H new ATOM 0 HA LYS A 9 2.386 -2.734 2.862 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.119 -3.827 3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.795 -5.253 2.848 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.138 -5.074 5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.615 -4.425 4.527 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.841 -2.205 4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.557 -3.050 6.126 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.378 -2.355 5.135 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.463 -1.307 6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.348 -2.638 7.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.073 -3.683 7.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.620 -3.935 6.738 1.00 0.00 H new ATOM 158 N ALA A 10 2.047 -4.798 0.355 1.00 0.00 N ATOM 159 CA ALA A 10 2.836 -5.594 -0.629 1.00 0.00 C ATOM 160 C ALA A 10 3.955 -4.739 -1.113 1.00 0.00 C ATOM 161 O ALA A 10 5.130 -5.023 -0.962 1.00 0.00 O ATOM 162 CB ALA A 10 1.913 -5.758 -1.835 1.00 0.00 C ATOM 0 H ALA A 10 1.051 -4.727 0.147 1.00 0.00 H new ATOM 0 HA ALA A 10 3.194 -6.531 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.422 -6.335 -2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.006 -6.280 -1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.652 -4.776 -2.229 1.00 0.00 H new ATOM 168 N PHE A 11 3.545 -3.692 -1.736 1.00 0.00 N ATOM 169 CA PHE A 11 4.470 -2.753 -2.311 1.00 0.00 C ATOM 170 C PHE A 11 5.415 -2.220 -1.287 1.00 0.00 C ATOM 171 O PHE A 11 6.599 -2.311 -1.436 1.00 0.00 O ATOM 172 CB PHE A 11 3.622 -1.620 -2.786 1.00 0.00 C ATOM 173 CG PHE A 11 4.569 -0.629 -3.335 1.00 0.00 C ATOM 174 CD1 PHE A 11 5.038 -0.795 -4.622 1.00 0.00 C ATOM 175 CD2 PHE A 11 4.988 0.429 -2.541 1.00 0.00 C ATOM 176 CE1 PHE A 11 5.947 0.127 -5.155 1.00 0.00 C ATOM 177 CE2 PHE A 11 5.893 1.363 -3.061 1.00 0.00 C ATOM 178 CZ PHE A 11 6.371 1.215 -4.375 1.00 0.00 C ATOM 0 H PHE A 11 2.562 -3.453 -1.867 1.00 0.00 H new ATOM 0 HA PHE A 11 5.060 -3.226 -3.096 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.914 -1.950 -3.546 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.038 -1.196 -1.969 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.705 -1.633 -5.216 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.620 0.531 -1.531 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.320 0.002 -6.161 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.222 2.194 -2.455 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.063 1.937 -4.784 1.00 0.00 H new ATOM 188 N GLU A 12 4.909 -1.611 -0.268 1.00 0.00 N ATOM 189 CA GLU A 12 5.827 -1.033 0.724 1.00 0.00 C ATOM 190 C GLU A 12 6.837 -2.119 1.134 1.00 0.00 C ATOM 191 O GLU A 12 8.034 -1.889 1.175 1.00 0.00 O ATOM 192 CB GLU A 12 4.949 -0.592 1.893 1.00 0.00 C ATOM 193 CG GLU A 12 4.402 0.811 1.619 1.00 0.00 C ATOM 194 CD GLU A 12 5.386 1.845 2.154 1.00 0.00 C ATOM 195 OE1 GLU A 12 5.394 2.065 3.350 1.00 0.00 O ATOM 196 OE2 GLU A 12 6.127 2.395 1.359 1.00 0.00 O ATOM 0 H GLU A 12 3.914 -1.490 -0.081 1.00 0.00 H new ATOM 0 HA GLU A 12 6.397 -0.183 0.349 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.127 -1.294 2.029 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.527 -0.595 2.817 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.252 0.953 0.549 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.430 0.935 2.096 1.00 0.00 H new ATOM 203 N SER A 13 6.360 -3.322 1.372 1.00 0.00 N ATOM 204 CA SER A 13 7.280 -4.458 1.706 1.00 0.00 C ATOM 205 C SER A 13 8.277 -4.665 0.549 1.00 0.00 C ATOM 206 O SER A 13 9.356 -5.192 0.726 1.00 0.00 O ATOM 207 CB SER A 13 6.360 -5.676 1.851 1.00 0.00 C ATOM 208 OG SER A 13 5.554 -5.519 3.014 1.00 0.00 O ATOM 0 H SER A 13 5.370 -3.565 1.349 1.00 0.00 H new ATOM 0 HA SER A 13 7.863 -4.282 2.610 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.729 -5.777 0.968 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.953 -6.588 1.925 1.00 0.00 H new ATOM 0 HG SER A 13 4.861 -4.848 2.843 1.00 0.00 H new ATOM 214 N LEU A 14 7.907 -4.223 -0.626 1.00 0.00 N ATOM 215 CA LEU A 14 8.780 -4.330 -1.830 1.00 0.00 C ATOM 216 C LEU A 14 9.582 -3.030 -1.943 1.00 0.00 C ATOM 217 O LEU A 14 10.762 -3.036 -2.235 1.00 0.00 O ATOM 218 CB LEU A 14 7.769 -4.579 -2.986 1.00 0.00 C ATOM 219 CG LEU A 14 8.136 -3.882 -4.309 1.00 0.00 C ATOM 220 CD1 LEU A 14 7.989 -2.384 -4.138 1.00 0.00 C ATOM 221 CD2 LEU A 14 9.567 -4.211 -4.747 1.00 0.00 C ATOM 0 H LEU A 14 7.006 -3.778 -0.803 1.00 0.00 H new ATOM 0 HA LEU A 14 9.525 -5.126 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.694 -5.652 -3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.783 -4.238 -2.671 1.00 0.00 H new ATOM 0 HG LEU A 14 7.460 -4.245 -5.084 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.247 -1.884 -5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.959 -2.147 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.655 -2.041 -3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.787 -3.700 -5.684 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.267 -3.880 -3.980 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.666 -5.287 -4.888 1.00 0.00 H new ATOM 233 N LYS A 15 8.961 -1.933 -1.614 1.00 0.00 N ATOM 234 CA LYS A 15 9.651 -0.631 -1.593 1.00 0.00 C ATOM 235 C LYS A 15 10.893 -0.831 -0.738 1.00 0.00 C ATOM 236 O LYS A 15 11.990 -0.429 -1.072 1.00 0.00 O ATOM 237 CB LYS A 15 8.601 0.255 -0.916 1.00 0.00 C ATOM 238 CG LYS A 15 9.179 1.026 0.260 1.00 0.00 C ATOM 239 CD LYS A 15 9.863 2.311 -0.232 1.00 0.00 C ATOM 240 CE LYS A 15 8.829 3.451 -0.310 1.00 0.00 C ATOM 241 NZ LYS A 15 8.355 3.674 1.092 1.00 0.00 N ATOM 0 H LYS A 15 7.976 -1.892 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 15 9.975 -0.211 -2.545 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.194 0.956 -1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.772 -0.364 -0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.387 1.275 0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.898 0.404 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.672 2.586 0.445 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.310 2.144 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.277 4.357 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.000 3.182 -0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.055 4.663 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.552 3.044 1.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.128 3.470 1.757 1.00 0.00 H new ATOM 255 N SER A 16 10.674 -1.499 0.355 1.00 0.00 N ATOM 256 CA SER A 16 11.758 -1.849 1.319 1.00 0.00 C ATOM 257 C SER A 16 13.060 -2.196 0.590 1.00 0.00 C ATOM 258 O SER A 16 14.099 -1.589 0.811 1.00 0.00 O ATOM 259 CB SER A 16 11.203 -3.091 2.028 1.00 0.00 C ATOM 260 OG SER A 16 10.763 -2.729 3.328 1.00 0.00 O ATOM 0 H SER A 16 9.751 -1.832 0.634 1.00 0.00 H new ATOM 0 HA SER A 16 12.002 -1.029 1.994 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.377 -3.512 1.456 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.971 -3.861 2.093 1.00 0.00 H new ATOM 0 HG SER A 16 10.406 -3.519 3.784 1.00 0.00 H new ATOM 266 N PHE A 17 13.007 -3.167 -0.267 1.00 0.00 N ATOM 267 CA PHE A 17 14.220 -3.581 -1.014 1.00 0.00 C ATOM 268 C PHE A 17 14.203 -3.008 -2.446 1.00 0.00 C ATOM 269 O PHE A 17 14.840 -3.540 -3.335 1.00 0.00 O ATOM 270 CB PHE A 17 14.171 -5.119 -1.018 1.00 0.00 C ATOM 271 CG PHE A 17 12.884 -5.629 -1.610 1.00 0.00 C ATOM 272 CD1 PHE A 17 12.650 -5.510 -2.979 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.930 -6.227 -0.786 1.00 0.00 C ATOM 274 CE1 PHE A 17 11.466 -5.991 -3.532 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.741 -6.706 -1.333 1.00 0.00 C ATOM 276 CZ PHE A 17 10.508 -6.588 -2.710 1.00 0.00 C ATOM 0 H PHE A 17 12.165 -3.699 -0.486 1.00 0.00 H new ATOM 0 HA PHE A 17 15.138 -3.209 -0.558 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.014 -5.509 -1.588 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.276 -5.490 0.002 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.389 -5.043 -3.613 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.113 -6.319 0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.289 -5.903 -4.594 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.000 -7.167 -0.697 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.587 -6.959 -3.135 1.00 0.00 H new HETATM 286 N NH2 A 18 13.487 -1.950 -2.718 1.00 0.00 N TER 289 NH2 A 18