USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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+ 152:sc= 0.718 (180deg=0.285) USER MOD Single : A 7 LYS NZ :NH3+ -120:sc= 0 (180deg=-1.13) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.089) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.070 -3.428 1.028 1.00 0.00 N ATOM 2 CA GLY A 1 -16.316 -2.228 1.875 1.00 0.00 C ATOM 3 C GLY A 1 -15.257 -1.171 1.580 1.00 0.00 C ATOM 4 O GLY A 1 -14.282 -1.434 0.877 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.432 -4.274 1.512 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.557 -3.315 0.116 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.048 -3.534 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.310 -1.827 1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.288 -2.502 2.930 1.00 0.00 H new ATOM 10 N VAL A 2 -15.455 0.025 2.124 1.00 0.00 N ATOM 11 CA VAL A 2 -14.511 1.115 1.913 1.00 0.00 C ATOM 12 C VAL A 2 -13.227 0.873 2.699 1.00 0.00 C ATOM 13 O VAL A 2 -12.158 1.362 2.328 1.00 0.00 O ATOM 14 CB VAL A 2 -15.136 2.440 2.351 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.544 2.352 3.823 1.00 0.00 C ATOM 16 CG2 VAL A 2 -14.117 3.568 2.172 1.00 0.00 C ATOM 0 H VAL A 2 -16.255 0.263 2.710 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.270 1.160 0.851 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.017 2.644 1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.989 3.297 4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.270 1.549 3.952 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.664 2.147 4.433 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.562 4.513 2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.236 3.363 2.781 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.826 3.633 1.124 1.00 0.00 H new ATOM 26 N VAL A 3 -13.339 0.122 3.788 1.00 0.00 N ATOM 27 CA VAL A 3 -12.182 -0.176 4.624 1.00 0.00 C ATOM 28 C VAL A 3 -11.178 -1.047 3.876 1.00 0.00 C ATOM 29 O VAL A 3 -9.998 -0.708 3.780 1.00 0.00 O ATOM 30 CB VAL A 3 -12.634 -0.895 5.896 1.00 0.00 C ATOM 31 CG1 VAL A 3 -11.415 -1.213 6.765 1.00 0.00 C ATOM 32 CG2 VAL A 3 -13.593 0.006 6.675 1.00 0.00 C ATOM 0 H VAL A 3 -14.214 -0.290 4.112 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.698 0.765 4.885 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.140 -1.822 5.629 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.738 -1.725 7.671 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.730 -1.854 6.210 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.908 -0.286 7.033 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.916 -0.505 7.582 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.085 0.933 6.942 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.462 0.233 6.057 1.00 0.00 H new ATOM 42 N ASP A 4 -11.650 -2.172 3.351 1.00 0.00 N ATOM 43 CA ASP A 4 -10.780 -3.085 2.619 1.00 0.00 C ATOM 44 C ASP A 4 -10.030 -2.349 1.515 1.00 0.00 C ATOM 45 O ASP A 4 -8.863 -2.636 1.248 1.00 0.00 O ATOM 46 CB ASP A 4 -11.606 -4.222 2.012 1.00 0.00 C ATOM 47 CG ASP A 4 -12.464 -3.694 0.867 1.00 0.00 C ATOM 48 OD1 ASP A 4 -13.676 -3.715 1.004 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.896 -3.278 -0.128 1.00 0.00 O ATOM 0 H ASP A 4 -12.623 -2.472 3.418 1.00 0.00 H new ATOM 0 HA ASP A 4 -10.053 -3.499 3.318 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.944 -5.008 1.648 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.241 -4.669 2.777 1.00 0.00 H new ATOM 54 N ILE A 5 -10.702 -1.397 0.876 1.00 0.00 N ATOM 55 CA ILE A 5 -10.078 -0.630 -0.195 1.00 0.00 C ATOM 56 C ILE A 5 -8.879 0.149 0.335 1.00 0.00 C ATOM 57 O ILE A 5 -7.912 0.384 -0.388 1.00 0.00 O ATOM 58 CB ILE A 5 -11.092 0.337 -0.813 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.201 -0.467 -1.501 1.00 0.00 C ATOM 60 CG2 ILE A 5 -10.389 1.226 -1.845 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.277 0.483 -2.033 1.00 0.00 C ATOM 0 H ILE A 5 -11.668 -1.140 1.078 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.735 -1.325 -0.961 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.524 0.963 -0.032 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.783 -1.053 -2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.642 -1.172 -0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.111 1.914 -2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.597 1.794 -1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.958 0.603 -2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.063 -0.094 -2.521 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.704 1.050 -1.205 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.832 1.171 -2.752 1.00 0.00 H new ATOM 73 N LEU A 6 -8.948 0.546 1.602 1.00 0.00 N ATOM 74 CA LEU A 6 -7.860 1.297 2.215 1.00 0.00 C ATOM 75 C LEU A 6 -6.702 0.363 2.559 1.00 0.00 C ATOM 76 O LEU A 6 -5.536 0.728 2.407 1.00 0.00 O ATOM 77 CB LEU A 6 -8.379 2.041 3.462 1.00 0.00 C ATOM 78 CG LEU A 6 -7.751 1.494 4.756 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.265 1.886 4.834 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.498 2.083 5.957 1.00 0.00 C ATOM 0 H LEU A 6 -9.739 0.362 2.219 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.486 2.039 1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.155 3.104 3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.464 1.947 3.516 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.828 0.407 4.763 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.833 1.493 5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.734 1.471 3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.174 2.972 4.826 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.061 1.702 6.880 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.417 3.170 5.939 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.549 1.797 5.908 1.00 0.00 H new ATOM 92 N LYS A 7 -7.029 -0.842 3.010 1.00 0.00 N ATOM 93 CA LYS A 7 -5.998 -1.811 3.354 1.00 0.00 C ATOM 94 C LYS A 7 -5.121 -2.065 2.135 1.00 0.00 C ATOM 95 O LYS A 7 -4.084 -2.724 2.225 1.00 0.00 O ATOM 96 CB LYS A 7 -6.642 -3.123 3.825 1.00 0.00 C ATOM 97 CG LYS A 7 -6.525 -3.254 5.346 1.00 0.00 C ATOM 98 CD LYS A 7 -7.430 -2.218 6.008 1.00 0.00 C ATOM 99 CE LYS A 7 -7.835 -2.698 7.403 1.00 0.00 C ATOM 100 NZ LYS A 7 -8.404 -1.558 8.175 1.00 0.00 N ATOM 0 H LYS A 7 -7.986 -1.168 3.144 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.385 -1.416 4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.691 -3.148 3.530 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.155 -3.970 3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.811 -4.258 5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.491 -3.104 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.912 -1.262 6.079 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.318 -2.055 5.398 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.569 -3.500 7.324 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.970 -3.108 7.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.833 -1.398 9.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.394 -0.701 7.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.383 -1.778 8.449 1.00 0.00 H new ATOM 114 N GLY A 8 -5.547 -1.529 0.996 1.00 0.00 N ATOM 115 CA GLY A 8 -4.799 -1.691 -0.242 1.00 0.00 C ATOM 116 C GLY A 8 -3.499 -0.900 -0.183 1.00 0.00 C ATOM 117 O GLY A 8 -2.449 -1.376 -0.613 1.00 0.00 O ATOM 0 H GLY A 8 -6.403 -0.981 0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.583 -2.746 -0.409 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.401 -1.352 -1.085 1.00 0.00 H new ATOM 121 N ALA A 9 -3.581 0.309 0.364 1.00 0.00 N ATOM 122 CA ALA A 9 -2.408 1.162 0.488 1.00 0.00 C ATOM 123 C ALA A 9 -1.498 0.646 1.596 1.00 0.00 C ATOM 124 O ALA A 9 -0.278 0.793 1.532 1.00 0.00 O ATOM 125 CB ALA A 9 -2.833 2.598 0.798 1.00 0.00 C ATOM 0 H ALA A 9 -4.443 0.717 0.726 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.864 1.146 -0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.948 3.228 0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.464 2.973 -0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.390 2.618 1.734 1.00 0.00 H new ATOM 131 N ALA A 10 -2.101 0.036 2.612 1.00 0.00 N ATOM 132 CA ALA A 10 -1.333 -0.501 3.729 1.00 0.00 C ATOM 133 C ALA A 10 -0.180 -1.356 3.216 1.00 0.00 C ATOM 134 O ALA A 10 0.896 -1.389 3.814 1.00 0.00 O ATOM 135 CB ALA A 10 -2.238 -1.347 4.627 1.00 0.00 C ATOM 0 H ALA A 10 -3.110 -0.098 2.685 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.929 0.332 4.305 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.656 -1.744 5.459 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.048 -0.728 5.013 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.655 -2.172 4.049 1.00 0.00 H new ATOM 141 N LYS A 11 -0.412 -2.046 2.105 1.00 0.00 N ATOM 142 CA LYS A 11 0.604 -2.897 1.515 1.00 0.00 C ATOM 143 C LYS A 11 1.678 -2.057 0.824 1.00 0.00 C ATOM 144 O LYS A 11 2.871 -2.332 0.952 1.00 0.00 O ATOM 145 CB LYS A 11 -0.058 -3.831 0.500 1.00 0.00 C ATOM 146 CG LYS A 11 -0.597 -5.080 1.213 1.00 0.00 C ATOM 147 CD LYS A 11 -1.802 -5.629 0.444 1.00 0.00 C ATOM 148 CE LYS A 11 -2.345 -6.866 1.161 1.00 0.00 C ATOM 149 NZ LYS A 11 -3.355 -7.539 0.296 1.00 0.00 N ATOM 0 H LYS A 11 -1.297 -2.030 1.598 1.00 0.00 H new ATOM 0 HA LYS A 11 1.082 -3.481 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.871 -3.312 -0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.663 -4.121 -0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.183 -5.839 1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.886 -4.832 2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.578 -4.867 0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.511 -5.885 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.531 -7.553 1.390 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.797 -6.580 2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.724 -8.380 0.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.137 -6.882 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.910 -7.825 -0.599 1.00 0.00 H new ATOM 163 N ASP A 12 1.244 -1.035 0.091 1.00 0.00 N ATOM 164 CA ASP A 12 2.174 -0.166 -0.618 1.00 0.00 C ATOM 165 C ASP A 12 3.159 0.475 0.348 1.00 0.00 C ATOM 166 O ASP A 12 4.365 0.487 0.104 1.00 0.00 O ATOM 167 CB ASP A 12 1.394 0.914 -1.363 1.00 0.00 C ATOM 168 CG ASP A 12 1.206 2.153 -0.489 1.00 0.00 C ATOM 169 OD1 ASP A 12 0.080 2.418 -0.105 1.00 0.00 O ATOM 170 OD2 ASP A 12 2.192 2.819 -0.220 1.00 0.00 O ATOM 0 H ASP A 12 0.261 -0.791 -0.026 1.00 0.00 H new ATOM 0 HA ASP A 12 2.739 -0.766 -1.331 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.923 1.185 -2.276 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.421 0.524 -1.662 1.00 0.00 H new ATOM 175 N ILE A 13 2.639 0.994 1.451 1.00 0.00 N ATOM 176 CA ILE A 13 3.488 1.617 2.452 1.00 0.00 C ATOM 177 C ILE A 13 4.635 0.674 2.775 1.00 0.00 C ATOM 178 O ILE A 13 5.697 1.090 3.234 1.00 0.00 O ATOM 179 CB ILE A 13 2.681 1.918 3.719 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.727 3.084 3.444 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.632 2.299 4.857 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.735 3.220 4.601 1.00 0.00 C ATOM 0 H ILE A 13 1.643 0.996 1.673 1.00 0.00 H new ATOM 0 HA ILE A 13 3.881 2.557 2.065 1.00 0.00 H new ATOM 0 HB ILE A 13 2.111 1.034 4.005 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.292 4.009 3.325 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.191 2.916 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.055 2.513 5.757 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.316 1.473 5.052 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.203 3.183 4.573 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.057 4.050 4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.161 2.298 4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.279 3.408 5.527 1.00 0.00 H new ATOM 194 N ALA A 14 4.396 -0.609 2.527 1.00 0.00 N ATOM 195 CA ALA A 14 5.402 -1.637 2.786 1.00 0.00 C ATOM 196 C ALA A 14 6.054 -2.098 1.485 1.00 0.00 C ATOM 197 O ALA A 14 7.165 -2.628 1.492 1.00 0.00 O ATOM 198 CB ALA A 14 4.753 -2.834 3.483 1.00 0.00 C ATOM 0 H ALA A 14 3.518 -0.963 2.148 1.00 0.00 H new ATOM 0 HA ALA A 14 6.171 -1.210 3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.508 -3.597 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.316 -2.512 4.428 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.972 -3.247 2.845 1.00 0.00 H new ATOM 204 N GLY A 15 5.351 -1.904 0.372 1.00 0.00 N ATOM 205 CA GLY A 15 5.866 -2.313 -0.933 1.00 0.00 C ATOM 206 C GLY A 15 6.391 -1.117 -1.717 1.00 0.00 C ATOM 207 O GLY A 15 7.573 -1.054 -2.054 1.00 0.00 O ATOM 0 H GLY A 15 4.429 -1.469 0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.665 -3.043 -0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.076 -2.805 -1.501 1.00 0.00 H new ATOM 211 N HIS A 16 5.503 -0.173 -2.005 1.00 0.00 N ATOM 212 CA HIS A 16 5.884 1.018 -2.751 1.00 0.00 C ATOM 213 C HIS A 16 7.107 1.666 -2.115 1.00 0.00 C ATOM 214 O HIS A 16 8.005 2.140 -2.811 1.00 0.00 O ATOM 215 CB HIS A 16 4.715 2.002 -2.766 1.00 0.00 C ATOM 216 CG HIS A 16 5.192 3.363 -3.193 1.00 0.00 C ATOM 217 ND1 HIS A 16 5.855 3.576 -4.392 1.00 0.00 N ATOM 218 CD2 HIS A 16 5.109 4.589 -2.587 1.00 0.00 C ATOM 219 CE1 HIS A 16 6.141 4.889 -4.468 1.00 0.00 C ATOM 220 NE2 HIS A 16 5.709 5.552 -3.392 1.00 0.00 N ATOM 0 H HIS A 16 4.520 -0.209 -1.735 1.00 0.00 H new ATOM 0 HA HIS A 16 6.133 0.738 -3.775 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.941 1.649 -3.447 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.265 2.060 -1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.648 4.779 -1.629 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.657 5.350 -5.297 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.800 6.550 -3.201 1.00 0.00 H new ATOM 228 N LEU A 17 7.137 1.681 -0.787 1.00 0.00 N ATOM 229 CA LEU A 17 8.248 2.266 -0.063 1.00 0.00 C ATOM 230 C LEU A 17 9.516 1.456 -0.299 1.00 0.00 C ATOM 231 O LEU A 17 10.601 2.013 -0.470 1.00 0.00 O ATOM 232 CB LEU A 17 7.910 2.279 1.425 1.00 0.00 C ATOM 233 CG LEU A 17 6.946 3.431 1.752 1.00 0.00 C ATOM 234 CD1 LEU A 17 7.722 4.743 1.894 1.00 0.00 C ATOM 235 CD2 LEU A 17 5.891 3.582 0.648 1.00 0.00 C ATOM 0 H LEU A 17 6.403 1.294 -0.194 1.00 0.00 H new ATOM 0 HA LEU A 17 8.419 3.283 -0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.459 1.328 1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.824 2.385 2.010 1.00 0.00 H new ATOM 0 HG LEU A 17 6.446 3.200 2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.029 5.552 2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.452 4.649 2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.238 4.963 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.218 4.402 0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.385 3.793 -0.301 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.320 2.658 0.562 1.00 0.00 H new ATOM 247 N ALA A 18 9.369 0.137 -0.311 1.00 0.00 N ATOM 248 CA ALA A 18 10.507 -0.748 -0.529 1.00 0.00 C ATOM 249 C ALA A 18 11.222 -0.387 -1.826 1.00 0.00 C ATOM 250 O ALA A 18 12.391 -0.723 -2.017 1.00 0.00 O ATOM 251 CB ALA A 18 10.036 -2.202 -0.591 1.00 0.00 C ATOM 0 H ALA A 18 8.479 -0.342 -0.173 1.00 0.00 H new ATOM 0 HA ALA A 18 11.201 -0.628 0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.893 -2.855 -0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.551 -2.468 0.348 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.328 -2.320 -1.411 1.00 0.00 H new ATOM 257 N SER A 19 10.513 0.298 -2.717 1.00 0.00 N ATOM 258 CA SER A 19 11.089 0.700 -3.992 1.00 0.00 C ATOM 259 C SER A 19 11.981 1.924 -3.816 1.00 0.00 C ATOM 260 O SER A 19 12.970 2.092 -4.529 1.00 0.00 O ATOM 261 CB SER A 19 9.977 1.014 -4.991 1.00 0.00 C ATOM 262 OG SER A 19 10.487 0.899 -6.313 1.00 0.00 O ATOM 0 H SER A 19 9.544 0.584 -2.580 1.00 0.00 H new ATOM 0 HA SER A 19 11.695 -0.123 -4.371 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.142 0.328 -4.850 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.595 2.021 -4.823 1.00 0.00 H new ATOM 0 HG SER A 19 9.775 1.098 -6.957 1.00 0.00 H new ATOM 268 N LYS A 20 11.624 2.777 -2.861 1.00 0.00 N ATOM 269 CA LYS A 20 12.398 3.984 -2.600 1.00 0.00 C ATOM 270 C LYS A 20 13.860 3.637 -2.340 1.00 0.00 C ATOM 271 O LYS A 20 14.765 4.282 -2.868 1.00 0.00 O ATOM 272 CB LYS A 20 11.821 4.722 -1.398 1.00 0.00 C ATOM 273 CG LYS A 20 12.280 6.182 -1.419 1.00 0.00 C ATOM 274 CD LYS A 20 11.840 6.876 -0.129 1.00 0.00 C ATOM 275 CE LYS A 20 12.538 8.232 -0.013 1.00 0.00 C ATOM 276 NZ LYS A 20 12.238 8.832 1.318 1.00 0.00 N ATOM 0 H LYS A 20 10.809 2.656 -2.259 1.00 0.00 H new ATOM 0 HA LYS A 20 12.343 4.627 -3.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.732 4.673 -1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.145 4.242 -0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.364 6.232 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.856 6.695 -2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.758 7.011 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.085 6.254 0.732 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.614 8.111 -0.135 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.200 8.896 -0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.712 9.754 1.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.211 8.961 1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.581 8.200 2.069 1.00 0.00 H new ATOM 290 N VAL A 21 14.083 2.613 -1.523 1.00 0.00 N ATOM 291 CA VAL A 21 15.440 2.188 -1.203 1.00 0.00 C ATOM 292 C VAL A 21 16.093 1.540 -2.420 1.00 0.00 C ATOM 293 O VAL A 21 17.318 1.469 -2.514 1.00 0.00 O ATOM 294 CB VAL A 21 15.418 1.195 -0.037 1.00 0.00 C ATOM 295 CG1 VAL A 21 14.434 0.064 -0.344 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.819 0.610 0.166 1.00 0.00 C ATOM 0 H VAL A 21 13.348 2.066 -1.074 1.00 0.00 H new ATOM 0 HA VAL A 21 16.020 3.065 -0.916 1.00 0.00 H new ATOM 0 HB VAL A 21 15.105 1.712 0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.420 -0.641 0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.436 0.478 -0.485 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.745 -0.452 -1.253 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.802 -0.096 0.996 1.00 0.00 H new ATOM 0 HG22 VAL A 21 17.133 0.095 -0.742 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.520 1.414 0.389 1.00 0.00 H new ATOM 306 N MET A 22 15.266 1.070 -3.351 1.00 0.00 N ATOM 307 CA MET A 22 15.774 0.431 -4.560 1.00 0.00 C ATOM 308 C MET A 22 14.832 0.677 -5.733 1.00 0.00 C ATOM 309 O MET A 22 14.199 -0.253 -6.233 1.00 0.00 O ATOM 310 CB MET A 22 15.925 -1.075 -4.330 1.00 0.00 C ATOM 311 CG MET A 22 14.557 -1.675 -3.990 1.00 0.00 C ATOM 312 SD MET A 22 14.027 -2.784 -5.322 1.00 0.00 S ATOM 313 CE MET A 22 14.743 -4.304 -4.652 1.00 0.00 C ATOM 0 H MET A 22 14.249 1.119 -3.292 1.00 0.00 H new ATOM 0 HA MET A 22 16.747 0.862 -4.795 1.00 0.00 H new ATOM 0 HB2 MET A 22 16.332 -1.552 -5.222 1.00 0.00 H new ATOM 0 HB3 MET A 22 16.629 -1.262 -3.519 1.00 0.00 H new ATOM 0 HG2 MET A 22 14.613 -2.222 -3.049 1.00 0.00 H new ATOM 0 HG3 MET A 22 13.824 -0.880 -3.853 1.00 0.00 H new ATOM 0 HE1 MET A 22 14.532 -5.134 -5.327 1.00 0.00 H new ATOM 0 HE2 MET A 22 15.822 -4.184 -4.550 1.00 0.00 H new ATOM 0 HE3 MET A 22 14.307 -4.512 -3.675 1.00 0.00 H new HETATM 323 N NH2 A 23 14.700 1.886 -6.207 1.00 0.00 N TER 326 NH2 A 23