USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 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 5 MET CE :methyl -156:sc= -0.107 (180deg=-0.984) USER MOD Single : A 8 SER OG : rot 180:sc= -0.165 USER MOD Single : A 21 THR OG1 : rot 78:sc= 0.317 USER MOD Single : A 23 SER OG : rot 50:sc= 0.0911 USER MOD Single : A 25 HIS : no HD1:sc= -1.18 X(o=-1.2,f=-1.2) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.854 -10.203 -12.587 1.00 0.00 N ATOM 2 CA MET A 1 -10.538 -9.678 -13.074 1.00 0.00 C ATOM 3 C MET A 1 -9.386 -10.262 -12.242 1.00 0.00 C ATOM 4 O MET A 1 -9.609 -10.969 -11.273 1.00 0.00 O ATOM 5 CB MET A 1 -10.609 -8.154 -12.899 1.00 0.00 C ATOM 6 CG MET A 1 -10.454 -7.464 -14.258 1.00 0.00 C ATOM 7 SD MET A 1 -11.980 -7.656 -15.214 1.00 0.00 S ATOM 8 CE MET A 1 -12.261 -5.903 -15.566 1.00 0.00 C ATOM 0 H1 MET A 1 -12.622 -9.799 -13.160 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.867 -11.239 -12.672 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.987 -9.936 -11.591 1.00 0.00 H new ATOM 0 HA MET A 1 -10.353 -9.955 -14.112 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.561 -7.875 -12.447 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.824 -7.820 -12.221 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.232 -6.406 -14.117 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.615 -7.896 -14.803 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.170 -5.792 -16.158 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.369 -5.356 -14.629 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.414 -5.504 -16.124 1.00 0.00 H new ATOM 20 N ASP A 2 -8.163 -9.967 -12.614 1.00 0.00 N ATOM 21 CA ASP A 2 -6.986 -10.493 -11.855 1.00 0.00 C ATOM 22 C ASP A 2 -6.359 -9.372 -11.013 1.00 0.00 C ATOM 23 O ASP A 2 -6.394 -8.216 -11.395 1.00 0.00 O ATOM 24 CB ASP A 2 -6.002 -10.996 -12.919 1.00 0.00 C ATOM 25 CG ASP A 2 -4.743 -11.550 -12.243 1.00 0.00 C ATOM 26 OD1 ASP A 2 -4.829 -12.609 -11.643 1.00 0.00 O ATOM 27 OD2 ASP A 2 -3.715 -10.902 -12.336 1.00 0.00 O ATOM 0 H ASP A 2 -7.929 -9.381 -13.416 1.00 0.00 H new ATOM 0 HA ASP A 2 -7.264 -11.290 -11.165 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.472 -11.771 -13.524 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.735 -10.183 -13.594 1.00 0.00 H new ATOM 32 N ARG A 3 -5.789 -9.725 -9.878 1.00 0.00 N ATOM 33 CA ARG A 3 -5.138 -8.731 -8.959 1.00 0.00 C ATOM 34 C ARG A 3 -6.140 -7.653 -8.498 1.00 0.00 C ATOM 35 O ARG A 3 -6.848 -7.867 -7.533 1.00 0.00 O ATOM 36 CB ARG A 3 -3.951 -8.143 -9.739 1.00 0.00 C ATOM 37 CG ARG A 3 -2.751 -9.089 -9.640 1.00 0.00 C ATOM 38 CD ARG A 3 -1.733 -8.761 -10.739 1.00 0.00 C ATOM 39 NE ARG A 3 -1.038 -7.519 -10.286 1.00 0.00 N ATOM 40 CZ ARG A 3 0.093 -7.595 -9.633 1.00 0.00 C ATOM 41 NH1 ARG A 3 0.084 -7.751 -8.334 1.00 0.00 N ATOM 42 NH2 ARG A 3 1.225 -7.517 -10.284 1.00 0.00 N ATOM 0 H ARG A 3 -5.748 -10.688 -9.544 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.790 -9.201 -8.040 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.226 -7.997 -10.784 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -3.689 -7.164 -9.338 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.283 -8.995 -8.660 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.083 -10.123 -9.737 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -1.025 -9.579 -10.874 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.228 -8.606 -11.698 1.00 0.00 H new ATOM 0 HE ARG A 3 -1.447 -6.607 -10.487 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -0.803 -7.813 -7.834 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.964 -7.811 -7.821 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.224 -7.397 -11.297 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.109 -7.576 -9.779 1.00 0.00 H new ATOM 56 N GLU A 4 -6.205 -6.511 -9.164 1.00 0.00 N ATOM 57 CA GLU A 4 -7.154 -5.404 -8.779 1.00 0.00 C ATOM 58 C GLU A 4 -6.983 -4.952 -7.309 1.00 0.00 C ATOM 59 O GLU A 4 -7.862 -4.319 -6.750 1.00 0.00 O ATOM 60 CB GLU A 4 -8.561 -5.967 -9.020 1.00 0.00 C ATOM 61 CG GLU A 4 -9.474 -4.870 -9.583 1.00 0.00 C ATOM 62 CD GLU A 4 -10.205 -5.392 -10.824 1.00 0.00 C ATOM 63 OE1 GLU A 4 -11.219 -6.050 -10.659 1.00 0.00 O ATOM 64 OE2 GLU A 4 -9.736 -5.125 -11.919 1.00 0.00 O ATOM 0 H GLU A 4 -5.626 -6.298 -9.976 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.958 -4.511 -9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.513 -6.804 -9.716 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.973 -6.351 -8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.196 -4.561 -8.827 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.885 -3.990 -9.840 1.00 0.00 H new ATOM 71 N MET A 5 -5.866 -5.262 -6.684 1.00 0.00 N ATOM 72 CA MET A 5 -5.628 -4.856 -5.261 1.00 0.00 C ATOM 73 C MET A 5 -4.175 -5.174 -4.876 1.00 0.00 C ATOM 74 O MET A 5 -3.424 -4.285 -4.525 1.00 0.00 O ATOM 75 CB MET A 5 -6.612 -5.680 -4.414 1.00 0.00 C ATOM 76 CG MET A 5 -6.455 -5.331 -2.927 1.00 0.00 C ATOM 77 SD MET A 5 -7.907 -4.410 -2.358 1.00 0.00 S ATOM 78 CE MET A 5 -7.519 -2.842 -3.171 1.00 0.00 C ATOM 0 H MET A 5 -5.101 -5.786 -7.108 1.00 0.00 H new ATOM 0 HA MET A 5 -5.783 -3.788 -5.105 1.00 0.00 H new ATOM 0 HB2 MET A 5 -7.634 -5.481 -4.735 1.00 0.00 H new ATOM 0 HB3 MET A 5 -6.431 -6.744 -4.566 1.00 0.00 H new ATOM 0 HG2 MET A 5 -6.338 -6.242 -2.340 1.00 0.00 H new ATOM 0 HG3 MET A 5 -5.554 -4.737 -2.776 1.00 0.00 H new ATOM 0 HE1 MET A 5 -8.014 -2.027 -2.644 1.00 0.00 H new ATOM 0 HE2 MET A 5 -6.441 -2.682 -3.156 1.00 0.00 H new ATOM 0 HE3 MET A 5 -7.867 -2.871 -4.203 1.00 0.00 H new ATOM 88 N ALA A 6 -3.795 -6.438 -4.944 1.00 0.00 N ATOM 89 CA ALA A 6 -2.402 -6.875 -4.592 1.00 0.00 C ATOM 90 C ALA A 6 -2.038 -6.459 -3.153 1.00 0.00 C ATOM 91 O ALA A 6 -0.897 -6.153 -2.854 1.00 0.00 O ATOM 92 CB ALA A 6 -1.487 -6.214 -5.629 1.00 0.00 C ATOM 0 H ALA A 6 -4.409 -7.198 -5.236 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.299 -7.960 -4.617 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.452 -6.492 -5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.767 -6.549 -6.628 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.590 -5.131 -5.567 1.00 0.00 H new ATOM 98 N ALA A 7 -3.008 -6.453 -2.263 1.00 0.00 N ATOM 99 CA ALA A 7 -2.752 -6.069 -0.841 1.00 0.00 C ATOM 100 C ALA A 7 -3.768 -6.776 0.068 1.00 0.00 C ATOM 101 O ALA A 7 -3.427 -7.750 0.709 1.00 0.00 O ATOM 102 CB ALA A 7 -2.908 -4.544 -0.799 1.00 0.00 C ATOM 0 H ALA A 7 -3.976 -6.701 -2.468 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.763 -6.362 -0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.734 -4.188 0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.184 -4.086 -1.473 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.917 -4.273 -1.111 1.00 0.00 H new ATOM 108 N SER A 8 -5.000 -6.296 0.107 1.00 0.00 N ATOM 109 CA SER A 8 -6.091 -6.904 0.947 1.00 0.00 C ATOM 110 C SER A 8 -5.734 -6.971 2.446 1.00 0.00 C ATOM 111 O SER A 8 -6.225 -6.173 3.223 1.00 0.00 O ATOM 112 CB SER A 8 -6.342 -8.301 0.361 1.00 0.00 C ATOM 113 OG SER A 8 -6.879 -8.169 -0.952 1.00 0.00 O ATOM 0 H SER A 8 -5.300 -5.481 -0.428 1.00 0.00 H new ATOM 0 HA SER A 8 -6.986 -6.284 0.911 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.412 -8.868 0.331 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.033 -8.856 0.995 1.00 0.00 H new ATOM 0 HG SER A 8 -7.039 -9.058 -1.331 1.00 0.00 H new ATOM 119 N ALA A 9 -4.899 -7.908 2.851 1.00 0.00 N ATOM 120 CA ALA A 9 -4.497 -8.060 4.292 1.00 0.00 C ATOM 121 C ALA A 9 -4.065 -6.730 4.929 1.00 0.00 C ATOM 122 O ALA A 9 -4.408 -6.457 6.063 1.00 0.00 O ATOM 123 CB ALA A 9 -3.328 -9.048 4.285 1.00 0.00 C ATOM 0 H ALA A 9 -4.470 -8.590 2.225 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.341 -8.409 4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.981 -9.208 5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.656 -9.997 3.860 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.513 -8.644 3.684 1.00 0.00 H new ATOM 129 N GLY A 10 -3.327 -5.904 4.224 1.00 0.00 N ATOM 130 CA GLY A 10 -2.887 -4.595 4.805 1.00 0.00 C ATOM 131 C GLY A 10 -3.914 -3.500 4.512 1.00 0.00 C ATOM 132 O GLY A 10 -3.543 -2.362 4.307 1.00 0.00 O ATOM 0 H GLY A 10 -3.010 -6.080 3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.753 -4.696 5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.920 -4.314 4.389 1.00 0.00 H new ATOM 136 N GLY A 11 -5.192 -3.826 4.485 1.00 0.00 N ATOM 137 CA GLY A 11 -6.245 -2.801 4.199 1.00 0.00 C ATOM 138 C GLY A 11 -5.927 -2.053 2.896 1.00 0.00 C ATOM 139 O GLY A 11 -6.271 -0.895 2.766 1.00 0.00 O ATOM 0 H GLY A 11 -5.548 -4.767 4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.219 -3.284 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.306 -2.093 5.026 1.00 0.00 H new ATOM 143 N ALA A 12 -5.267 -2.704 1.949 1.00 0.00 N ATOM 144 CA ALA A 12 -4.894 -2.051 0.645 1.00 0.00 C ATOM 145 C ALA A 12 -4.115 -0.743 0.887 1.00 0.00 C ATOM 146 O ALA A 12 -4.131 0.163 0.074 1.00 0.00 O ATOM 147 CB ALA A 12 -6.215 -1.792 -0.084 1.00 0.00 C ATOM 0 H ALA A 12 -4.969 -3.676 2.031 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.236 -2.685 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.014 -1.316 -1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.731 -2.738 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.842 -1.137 0.521 1.00 0.00 H new ATOM 153 N VAL A 13 -3.433 -0.655 2.007 1.00 0.00 N ATOM 154 CA VAL A 13 -2.632 0.556 2.366 1.00 0.00 C ATOM 155 C VAL A 13 -1.355 0.075 3.068 1.00 0.00 C ATOM 156 O VAL A 13 -0.255 0.307 2.600 1.00 0.00 O ATOM 157 CB VAL A 13 -3.523 1.362 3.328 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.721 2.500 3.967 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.707 1.963 2.564 1.00 0.00 C ATOM 0 H VAL A 13 -3.400 -1.397 2.706 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.345 1.166 1.509 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.886 0.689 4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.363 3.062 4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.881 2.085 4.524 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.347 3.164 3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.333 2.532 3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.337 2.623 1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.295 1.162 2.116 1.00 0.00 H new ATOM 169 N PHE A 14 -1.518 -0.610 4.181 1.00 0.00 N ATOM 170 CA PHE A 14 -0.352 -1.147 4.952 1.00 0.00 C ATOM 171 C PHE A 14 0.529 -2.018 4.042 1.00 0.00 C ATOM 172 O PHE A 14 1.734 -2.049 4.209 1.00 0.00 O ATOM 173 CB PHE A 14 -0.964 -1.980 6.087 1.00 0.00 C ATOM 174 CG PHE A 14 0.134 -2.526 6.972 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.991 -1.652 7.655 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.298 -3.910 7.109 1.00 0.00 C ATOM 177 CE1 PHE A 14 2.007 -2.162 8.471 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.314 -4.418 7.925 1.00 0.00 C ATOM 179 CZ PHE A 14 2.169 -3.544 8.606 1.00 0.00 C ATOM 0 H PHE A 14 -2.428 -0.821 4.591 1.00 0.00 H new ATOM 0 HA PHE A 14 0.287 -0.354 5.340 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.645 -1.365 6.675 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.551 -2.800 5.673 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.867 -0.584 7.551 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.361 -4.586 6.584 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.666 -1.487 8.997 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.439 -5.486 8.030 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.954 -3.937 9.236 1.00 0.00 H new ATOM 189 N VAL A 15 -0.058 -2.708 3.083 1.00 0.00 N ATOM 190 CA VAL A 15 0.745 -3.567 2.151 1.00 0.00 C ATOM 191 C VAL A 15 1.822 -2.703 1.464 1.00 0.00 C ATOM 192 O VAL A 15 2.965 -3.111 1.354 1.00 0.00 O ATOM 193 CB VAL A 15 -0.277 -4.149 1.154 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.433 -4.680 -0.099 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.021 -5.303 1.834 1.00 0.00 C ATOM 0 H VAL A 15 -1.063 -2.711 2.908 1.00 0.00 H new ATOM 0 HA VAL A 15 1.279 -4.374 2.654 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.973 -3.364 0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.305 -5.087 -0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.974 -3.867 -0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.135 -5.464 0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.748 -5.726 1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.308 -6.074 2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.537 -4.932 2.719 1.00 0.00 H new ATOM 205 N GLY A 16 1.465 -1.513 1.026 1.00 0.00 N ATOM 206 CA GLY A 16 2.456 -0.605 0.367 1.00 0.00 C ATOM 207 C GLY A 16 3.523 -0.209 1.396 1.00 0.00 C ATOM 208 O GLY A 16 4.699 -0.159 1.082 1.00 0.00 O ATOM 0 H GLY A 16 0.521 -1.133 1.099 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.919 -1.105 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.956 0.283 -0.019 1.00 0.00 H new ATOM 212 N LEU A 17 3.116 0.060 2.622 1.00 0.00 N ATOM 213 CA LEU A 17 4.095 0.442 3.695 1.00 0.00 C ATOM 214 C LEU A 17 5.052 -0.732 3.962 1.00 0.00 C ATOM 215 O LEU A 17 6.240 -0.529 4.132 1.00 0.00 O ATOM 216 CB LEU A 17 3.264 0.754 4.947 1.00 0.00 C ATOM 217 CG LEU A 17 2.778 2.207 4.909 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.279 2.244 4.602 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.031 2.868 6.268 1.00 0.00 C ATOM 0 H LEU A 17 2.142 0.030 2.924 1.00 0.00 H new ATOM 0 HA LEU A 17 4.698 1.302 3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.410 0.078 5.004 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.863 0.586 5.842 1.00 0.00 H new ATOM 0 HG LEU A 17 3.321 2.745 4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.938 3.279 4.576 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.094 1.777 3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.736 1.702 5.376 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.685 3.901 6.240 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.490 2.325 7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.098 2.849 6.489 1.00 0.00 H new ATOM 231 N VAL A 18 4.543 -1.948 3.987 1.00 0.00 N ATOM 232 CA VAL A 18 5.417 -3.146 4.229 1.00 0.00 C ATOM 233 C VAL A 18 6.480 -3.220 3.119 1.00 0.00 C ATOM 234 O VAL A 18 7.633 -3.512 3.381 1.00 0.00 O ATOM 235 CB VAL A 18 4.477 -4.366 4.198 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.279 -5.672 4.281 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.515 -4.309 5.392 1.00 0.00 C ATOM 0 H VAL A 18 3.555 -2.161 3.849 1.00 0.00 H new ATOM 0 HA VAL A 18 5.946 -3.101 5.181 1.00 0.00 H new ATOM 0 HB VAL A 18 3.921 -4.342 3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.596 -6.521 4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.963 -5.733 3.435 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.849 -5.691 5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.852 -5.174 5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.086 -4.317 6.320 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.923 -3.396 5.339 1.00 0.00 H new ATOM 247 N LEU A 19 6.095 -2.940 1.889 1.00 0.00 N ATOM 248 CA LEU A 19 7.071 -2.972 0.750 1.00 0.00 C ATOM 249 C LEU A 19 8.151 -1.901 0.975 1.00 0.00 C ATOM 250 O LEU A 19 9.320 -2.137 0.732 1.00 0.00 O ATOM 251 CB LEU A 19 6.258 -2.660 -0.519 1.00 0.00 C ATOM 252 CG LEU A 19 5.956 -3.937 -1.319 1.00 0.00 C ATOM 253 CD1 LEU A 19 7.257 -4.653 -1.700 1.00 0.00 C ATOM 254 CD2 LEU A 19 5.076 -4.880 -0.491 1.00 0.00 C ATOM 0 H LEU A 19 5.141 -2.690 1.628 1.00 0.00 H new ATOM 0 HA LEU A 19 7.570 -3.937 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.323 -2.172 -0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.811 -1.959 -1.144 1.00 0.00 H new ATOM 0 HG LEU A 19 5.428 -3.655 -2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.024 -5.555 -2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.872 -3.991 -2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.802 -4.923 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.867 -5.782 -1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.595 -5.148 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.138 -4.381 -0.246 1.00 0.00 H new ATOM 266 N LEU A 20 7.756 -0.734 1.445 1.00 0.00 N ATOM 267 CA LEU A 20 8.734 0.373 1.708 1.00 0.00 C ATOM 268 C LEU A 20 9.724 -0.046 2.810 1.00 0.00 C ATOM 269 O LEU A 20 10.893 0.287 2.756 1.00 0.00 O ATOM 270 CB LEU A 20 7.885 1.566 2.166 1.00 0.00 C ATOM 271 CG LEU A 20 8.733 2.845 2.189 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.932 4.006 1.594 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.112 3.184 3.633 1.00 0.00 C ATOM 0 H LEU A 20 6.786 -0.502 1.659 1.00 0.00 H new ATOM 0 HA LEU A 20 9.325 0.617 0.826 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.036 1.696 1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.479 1.373 3.159 1.00 0.00 H new ATOM 0 HG LEU A 20 9.636 2.685 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.537 4.912 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.661 3.771 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.027 4.162 2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.714 4.092 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.207 3.339 4.220 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.685 2.362 4.061 1.00 0.00 H new ATOM 285 N THR A 21 9.263 -0.777 3.800 1.00 0.00 N ATOM 286 CA THR A 21 10.168 -1.232 4.908 1.00 0.00 C ATOM 287 C THR A 21 11.185 -2.254 4.369 1.00 0.00 C ATOM 288 O THR A 21 12.304 -2.320 4.844 1.00 0.00 O ATOM 289 CB THR A 21 9.253 -1.881 5.960 1.00 0.00 C ATOM 290 OG1 THR A 21 8.273 -0.940 6.382 1.00 0.00 O ATOM 291 CG2 THR A 21 10.076 -2.328 7.170 1.00 0.00 C ATOM 0 H THR A 21 8.293 -1.080 3.889 1.00 0.00 H new ATOM 0 HA THR A 21 10.735 -0.405 5.335 1.00 0.00 H new ATOM 0 HB THR A 21 8.766 -2.750 5.517 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.569 -0.875 5.704 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.418 -2.786 7.908 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.825 -3.053 6.853 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.572 -1.464 7.612 1.00 0.00 H new ATOM 299 N LEU A 22 10.804 -3.044 3.388 1.00 0.00 N ATOM 300 CA LEU A 22 11.745 -4.057 2.821 1.00 0.00 C ATOM 301 C LEU A 22 12.726 -3.383 1.852 1.00 0.00 C ATOM 302 O LEU A 22 13.918 -3.368 2.099 1.00 0.00 O ATOM 303 CB LEU A 22 10.865 -5.088 2.096 1.00 0.00 C ATOM 304 CG LEU A 22 11.470 -6.489 2.240 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.399 -7.540 1.943 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.630 -6.657 1.253 1.00 0.00 C ATOM 0 H LEU A 22 9.879 -3.027 2.958 1.00 0.00 H new ATOM 0 HA LEU A 22 12.347 -4.534 3.594 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.857 -5.074 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.779 -4.827 1.041 1.00 0.00 H new ATOM 0 HG LEU A 22 11.839 -6.617 3.258 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.829 -8.536 2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.574 -7.427 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.030 -7.407 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.057 -7.654 1.359 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.263 -6.526 0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.396 -5.910 1.462 1.00 0.00 H new ATOM 318 N SER A 23 12.240 -2.833 0.761 1.00 0.00 N ATOM 319 CA SER A 23 13.146 -2.163 -0.229 1.00 0.00 C ATOM 320 C SER A 23 12.335 -1.304 -1.222 1.00 0.00 C ATOM 321 O SER A 23 11.843 -1.810 -2.216 1.00 0.00 O ATOM 322 CB SER A 23 13.881 -3.304 -0.949 1.00 0.00 C ATOM 323 OG SER A 23 12.966 -4.348 -1.274 1.00 0.00 O ATOM 0 H SER A 23 11.251 -2.820 0.514 1.00 0.00 H new ATOM 0 HA SER A 23 13.846 -1.483 0.257 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.353 -2.928 -1.857 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.677 -3.692 -0.314 1.00 0.00 H new ATOM 0 HG SER A 23 12.186 -3.969 -1.730 1.00 0.00 H new ATOM 329 N PRO A 24 12.220 -0.025 -0.924 1.00 0.00 N ATOM 330 CA PRO A 24 11.464 0.908 -1.802 1.00 0.00 C ATOM 331 C PRO A 24 12.356 1.427 -2.946 1.00 0.00 C ATOM 332 O PRO A 24 13.109 2.371 -2.781 1.00 0.00 O ATOM 333 CB PRO A 24 11.060 2.032 -0.848 1.00 0.00 C ATOM 334 CG PRO A 24 12.068 2.011 0.260 1.00 0.00 C ATOM 335 CD PRO A 24 12.771 0.677 0.245 1.00 0.00 C ATOM 0 HA PRO A 24 10.608 0.445 -2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.059 2.996 -1.357 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.053 1.874 -0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.788 2.819 0.132 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.578 2.170 1.221 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.851 0.800 0.160 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.585 0.121 1.164 1.00 0.00 H new ATOM 343 N HIS A 25 12.275 0.811 -4.102 1.00 0.00 N ATOM 344 CA HIS A 25 13.111 1.253 -5.267 1.00 0.00 C ATOM 345 C HIS A 25 12.246 1.916 -6.348 1.00 0.00 C ATOM 346 O HIS A 25 12.678 2.858 -6.988 1.00 0.00 O ATOM 347 CB HIS A 25 13.776 -0.017 -5.808 1.00 0.00 C ATOM 348 CG HIS A 25 14.804 -0.510 -4.825 1.00 0.00 C ATOM 349 ND1 HIS A 25 16.037 0.105 -4.670 1.00 0.00 N ATOM 350 CD2 HIS A 25 14.791 -1.555 -3.936 1.00 0.00 C ATOM 351 CE1 HIS A 25 16.709 -0.570 -3.720 1.00 0.00 C ATOM 352 NE2 HIS A 25 15.996 -1.592 -3.239 1.00 0.00 N ATOM 0 H HIS A 25 11.663 0.017 -4.291 1.00 0.00 H new ATOM 0 HA HIS A 25 13.849 1.996 -4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.024 -0.788 -5.980 1.00 0.00 H new ATOM 0 HB3 HIS A 25 14.247 0.189 -6.769 1.00 0.00 H new ATOM 0 HD2 HIS A 25 13.971 -2.244 -3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 25 17.704 -0.316 -3.387 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.274 -2.256 -2.517 1.00 0.00 H new ATOM 360 N TYR A 26 11.037 1.439 -6.557 1.00 0.00 N ATOM 361 CA TYR A 26 10.146 2.044 -7.599 1.00 0.00 C ATOM 362 C TYR A 26 9.688 3.447 -7.171 1.00 0.00 C ATOM 363 O TYR A 26 9.511 3.716 -5.995 1.00 0.00 O ATOM 364 CB TYR A 26 8.943 1.101 -7.726 1.00 0.00 C ATOM 365 CG TYR A 26 8.568 0.958 -9.182 1.00 0.00 C ATOM 366 CD1 TYR A 26 7.773 1.931 -9.801 1.00 0.00 C ATOM 367 CD2 TYR A 26 9.017 -0.149 -9.914 1.00 0.00 C ATOM 368 CE1 TYR A 26 7.428 1.796 -11.150 1.00 0.00 C ATOM 369 CE2 TYR A 26 8.672 -0.282 -11.262 1.00 0.00 C ATOM 370 CZ TYR A 26 7.878 0.690 -11.881 1.00 0.00 C ATOM 371 OH TYR A 26 7.539 0.557 -13.212 1.00 0.00 O ATOM 0 H TYR A 26 10.630 0.654 -6.048 1.00 0.00 H new ATOM 0 HA TYR A 26 10.667 2.157 -8.550 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.186 0.126 -7.304 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.099 1.493 -7.159 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.427 2.785 -9.237 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.630 -0.900 -9.437 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.814 2.545 -11.628 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.018 -1.135 -11.826 1.00 0.00 H new ATOM 0 HH TYR A 26 7.934 -0.266 -13.570 1.00 0.00 H new ATOM 381 N LYS A 27 9.499 4.331 -8.121 1.00 0.00 N ATOM 382 CA LYS A 27 9.054 5.725 -7.799 1.00 0.00 C ATOM 383 C LYS A 27 7.751 6.055 -8.540 1.00 0.00 C ATOM 384 O LYS A 27 6.804 6.443 -7.877 1.00 0.00 O ATOM 385 CB LYS A 27 10.198 6.637 -8.263 1.00 0.00 C ATOM 386 CG LYS A 27 11.253 6.761 -7.157 1.00 0.00 C ATOM 387 CD LYS A 27 10.776 7.755 -6.091 1.00 0.00 C ATOM 388 CE LYS A 27 11.951 8.624 -5.624 1.00 0.00 C ATOM 389 NZ LYS A 27 11.335 9.779 -4.906 1.00 0.00 N ATOM 390 OXT LYS A 27 7.716 5.918 -9.756 1.00 0.00 O ATOM 0 H LYS A 27 9.635 4.145 -9.115 1.00 0.00 H new ATOM 0 HA LYS A 27 8.848 5.854 -6.736 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.653 6.232 -9.167 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.808 7.623 -8.517 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.433 5.786 -6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.200 7.095 -7.581 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.985 8.385 -6.497 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.351 7.217 -5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.616 8.064 -4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.549 8.962 -6.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.084 10.413 -4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.713 10.300 -5.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.778 9.430 -4.100 1.00 0.00 H new TER 404 LYS A 27