USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 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 Set 1.1: A 5 CYS SG : rot 149:sc= -3.24! USER MOD Set 1.2: A 8 CYS SG : rot -51:sc= -5.09! USER MOD Set 1.3: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 21 HIS : no HE2:sc= -11.6! C(o=-20!,f=-22!) USER MOD Single : A 13 MET CE :methyl 174:sc= 0 (180deg=-0.0938) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.767 X(o=-0.77,f=-0.89) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.317 8.951 -0.972 1.00 0.50 N ATOM 65 CA ALA A 4 -7.072 7.702 -0.859 1.00 0.42 C ATOM 66 C ALA A 4 -6.434 6.596 -1.700 1.00 0.41 C ATOM 67 O ALA A 4 -6.042 6.826 -2.847 1.00 0.55 O ATOM 68 CB ALA A 4 -8.520 7.916 -1.280 1.00 0.49 C ATOM 0 HA ALA A 4 -7.052 7.390 0.185 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.067 6.978 -1.190 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.979 8.667 -0.637 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.551 8.257 -2.315 1.00 0.49 H new ATOM 74 N CYS A 5 -6.336 5.397 -1.124 1.00 0.36 N ATOM 75 CA CYS A 5 -5.746 4.254 -1.823 1.00 0.37 C ATOM 76 C CYS A 5 -6.688 3.732 -2.908 1.00 0.45 C ATOM 77 O CYS A 5 -7.898 3.643 -2.698 1.00 0.50 O ATOM 78 CB CYS A 5 -5.423 3.130 -0.831 1.00 0.38 C ATOM 79 SG CYS A 5 -4.434 1.787 -1.524 1.00 0.40 S ATOM 0 H CYS A 5 -6.657 5.192 -0.178 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.823 4.589 -2.296 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -4.891 3.555 0.021 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.358 2.718 -0.450 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.677 1.282 -0.596 1.00 0.40 H new ATOM 85 N PRO A 6 -6.145 3.375 -4.089 1.00 0.49 N ATOM 86 CA PRO A 6 -6.949 2.853 -5.202 1.00 0.59 C ATOM 87 C PRO A 6 -7.462 1.430 -4.949 1.00 0.60 C ATOM 88 O PRO A 6 -8.337 0.945 -5.669 1.00 0.67 O ATOM 89 CB PRO A 6 -5.972 2.871 -6.380 1.00 0.63 C ATOM 90 CG PRO A 6 -4.626 2.738 -5.757 1.00 0.56 C ATOM 91 CD PRO A 6 -4.709 3.445 -4.431 1.00 0.48 C ATOM 0 HA PRO A 6 -7.849 3.446 -5.364 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.171 2.052 -7.072 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.055 3.797 -6.949 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.360 1.689 -5.624 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.858 3.184 -6.389 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.093 2.956 -3.677 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.364 4.476 -4.504 1.00 0.48 H new ATOM 99 N GLU A 7 -6.914 0.765 -3.924 1.00 0.56 N ATOM 100 CA GLU A 7 -7.316 -0.596 -3.579 1.00 0.62 C ATOM 101 C GLU A 7 -8.189 -0.611 -2.323 1.00 0.64 C ATOM 102 O GLU A 7 -9.218 -1.289 -2.285 1.00 0.74 O ATOM 103 CB GLU A 7 -6.078 -1.472 -3.361 1.00 0.64 C ATOM 104 CG GLU A 7 -5.848 -2.496 -4.461 1.00 1.05 C ATOM 105 CD GLU A 7 -4.820 -3.545 -4.076 1.00 1.65 C ATOM 106 OE1 GLU A 7 -5.214 -4.582 -3.502 1.00 1.92 O ATOM 107 OE2 GLU A 7 -3.620 -3.328 -4.348 1.00 2.44 O ATOM 0 H GLU A 7 -6.189 1.153 -3.320 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.900 -0.995 -4.408 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.200 -0.831 -3.285 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.176 -1.992 -2.408 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.792 -2.987 -4.698 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.519 -1.985 -5.365 1.00 1.05 H new ATOM 114 N CYS A 8 -7.768 0.132 -1.295 1.00 0.56 N ATOM 115 CA CYS A 8 -8.506 0.194 -0.034 1.00 0.60 C ATOM 116 C CYS A 8 -8.953 1.623 0.286 1.00 0.55 C ATOM 117 O CYS A 8 -8.512 2.580 -0.348 1.00 0.52 O ATOM 118 CB CYS A 8 -7.641 -0.347 1.103 1.00 0.62 C ATOM 119 SG CYS A 8 -6.163 0.637 1.431 1.00 0.51 S ATOM 0 H CYS A 8 -6.920 0.698 -1.313 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.399 -0.422 -0.138 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.242 -0.396 2.011 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.341 -1.367 0.864 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.517 0.834 0.320 1.00 0.51 H new ATOM 125 N PRO A 9 -9.855 1.777 1.273 1.00 0.60 N ATOM 126 CA PRO A 9 -10.385 3.078 1.675 1.00 0.60 C ATOM 127 C PRO A 9 -9.598 3.743 2.814 1.00 0.53 C ATOM 128 O PRO A 9 -10.193 4.252 3.767 1.00 0.61 O ATOM 129 CB PRO A 9 -11.792 2.704 2.137 1.00 0.71 C ATOM 130 CG PRO A 9 -11.652 1.333 2.723 1.00 0.74 C ATOM 131 CD PRO A 9 -10.453 0.687 2.062 1.00 0.69 C ATOM 0 HA PRO A 9 -10.337 3.812 0.871 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.167 3.413 2.875 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.496 2.708 1.305 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.514 1.388 3.803 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.553 0.745 2.547 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.752 0.296 2.800 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.748 -0.150 1.429 1.00 0.69 H new ATOM 139 N LYS A 10 -8.265 3.754 2.713 1.00 0.45 N ATOM 140 CA LYS A 10 -7.434 4.378 3.742 1.00 0.40 C ATOM 141 C LYS A 10 -7.266 5.872 3.469 1.00 0.36 C ATOM 142 O LYS A 10 -7.327 6.317 2.320 1.00 0.45 O ATOM 143 CB LYS A 10 -6.063 3.698 3.839 1.00 0.42 C ATOM 144 CG LYS A 10 -6.131 2.186 3.966 1.00 0.59 C ATOM 145 CD LYS A 10 -6.119 1.749 5.422 1.00 0.95 C ATOM 146 CE LYS A 10 -6.337 0.249 5.559 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.135 -0.531 5.148 1.00 2.02 N ATOM 0 H LYS A 10 -7.745 3.342 1.938 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.943 4.252 4.698 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.479 3.952 2.954 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.529 4.101 4.700 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.036 1.819 3.482 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.286 1.737 3.443 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.167 2.022 5.876 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.897 2.282 5.969 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -6.586 0.012 6.593 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -7.189 -0.050 4.949 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -5.327 -1.547 5.257 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.911 -0.326 4.153 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.327 -0.265 5.747 1.00 2.02 H new ATOM 161 N ARG A 11 -7.061 6.638 4.538 1.00 0.35 N ATOM 162 CA ARG A 11 -6.891 8.089 4.438 1.00 0.36 C ATOM 163 C ARG A 11 -5.769 8.566 5.356 1.00 0.40 C ATOM 164 O ARG A 11 -5.710 8.181 6.527 1.00 0.48 O ATOM 165 CB ARG A 11 -8.198 8.807 4.789 1.00 0.44 C ATOM 166 CG ARG A 11 -8.856 8.302 6.068 1.00 0.53 C ATOM 167 CD ARG A 11 -9.684 9.388 6.737 1.00 1.11 C ATOM 168 NE ARG A 11 -10.925 9.659 6.011 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.028 8.911 6.105 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.055 7.838 6.893 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.110 9.239 5.407 1.00 2.89 N ATOM 0 H ARG A 11 -7.008 6.277 5.490 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.623 8.329 3.409 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -7.999 9.874 4.891 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.898 8.691 3.962 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.493 7.448 5.838 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.089 7.951 6.758 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.920 9.087 7.758 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.096 10.303 6.803 1.00 1.11 H new ATOM 0 HE ARG A 11 -10.950 10.471 5.394 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.228 7.580 7.432 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.902 7.274 6.957 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.097 10.060 4.802 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.954 8.670 5.477 1.00 2.89 H new ATOM 185 N PHE A 12 -4.863 9.386 4.816 1.00 0.44 N ATOM 186 CA PHE A 12 -3.728 9.886 5.594 1.00 0.53 C ATOM 187 C PHE A 12 -3.517 11.384 5.383 1.00 0.62 C ATOM 188 O PHE A 12 -3.819 11.921 4.315 1.00 0.66 O ATOM 189 CB PHE A 12 -2.449 9.132 5.220 1.00 0.56 C ATOM 190 CG PHE A 12 -2.575 7.629 5.246 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.526 6.987 4.470 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.732 6.859 6.031 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.637 5.619 4.474 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.843 5.480 6.041 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.800 4.862 5.258 1.00 0.47 C ATOM 0 H PHE A 12 -4.893 9.715 3.851 1.00 0.44 H new ATOM 0 HA PHE A 12 -3.956 9.717 6.646 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.140 9.440 4.221 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.655 9.429 5.905 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.191 7.572 3.852 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -0.981 7.340 6.641 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.383 5.137 3.860 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.184 4.888 6.659 1.00 1.27 H new ATOM 0 HZ PHE A 12 -2.890 3.786 5.262 1.00 0.47 H new ATOM 205 N MET A 13 -2.980 12.045 6.409 1.00 0.69 N ATOM 206 CA MET A 13 -2.705 13.481 6.347 1.00 0.79 C ATOM 207 C MET A 13 -1.465 13.768 5.497 1.00 0.70 C ATOM 208 O MET A 13 -1.357 14.834 4.887 1.00 0.76 O ATOM 209 CB MET A 13 -2.518 14.052 7.760 1.00 0.91 C ATOM 210 CG MET A 13 -1.295 13.511 8.489 1.00 1.48 C ATOM 211 SD MET A 13 -1.194 14.085 10.196 1.00 1.96 S ATOM 212 CE MET A 13 -1.007 12.533 11.071 1.00 3.12 C ATOM 0 H MET A 13 -2.726 11.608 7.295 1.00 0.69 H new ATOM 0 HA MET A 13 -3.561 13.966 5.878 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.439 15.137 7.695 1.00 0.91 H new ATOM 0 HB3 MET A 13 -3.407 13.832 8.351 1.00 0.91 H new ATOM 0 HG2 MET A 13 -1.322 12.421 8.477 1.00 1.48 H new ATOM 0 HG3 MET A 13 -0.395 13.813 7.954 1.00 1.48 H new ATOM 0 HE1 MET A 13 -0.825 12.731 12.127 1.00 3.12 H new ATOM 0 HE2 MET A 13 -1.917 11.943 10.964 1.00 3.12 H new ATOM 0 HE3 MET A 13 -0.165 11.980 10.655 1.00 3.12 H new ATOM 222 N ARG A 14 -0.533 12.811 5.461 1.00 0.58 N ATOM 223 CA ARG A 14 0.700 12.958 4.689 1.00 0.52 C ATOM 224 C ARG A 14 0.604 12.222 3.354 1.00 0.48 C ATOM 225 O ARG A 14 -0.226 11.325 3.184 1.00 0.48 O ATOM 226 CB ARG A 14 1.892 12.423 5.488 1.00 0.51 C ATOM 227 CG ARG A 14 2.244 13.269 6.703 1.00 0.65 C ATOM 228 CD ARG A 14 3.202 12.541 7.636 1.00 1.57 C ATOM 229 NE ARG A 14 2.673 12.436 8.996 1.00 2.36 N ATOM 230 CZ ARG A 14 3.431 12.310 10.090 1.00 3.31 C ATOM 231 NH1 ARG A 14 4.759 12.269 9.995 1.00 3.59 N ATOM 232 NH2 ARG A 14 2.859 12.224 11.286 1.00 4.38 N ATOM 0 H ARG A 14 -0.611 11.925 5.960 1.00 0.58 H new ATOM 0 HA ARG A 14 0.846 14.020 4.489 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.672 11.407 5.815 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.761 12.365 4.832 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.695 14.206 6.376 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.333 13.526 7.244 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.398 11.542 7.246 1.00 1.57 H new ATOM 0 HD3 ARG A 14 4.156 13.068 7.658 1.00 1.57 H new ATOM 0 HE ARG A 14 1.661 12.461 9.117 1.00 2.36 H new ATOM 0 HH11 ARG A 14 5.207 12.334 9.081 1.00 3.59 H new ATOM 0 HH12 ARG A 14 5.328 12.173 10.836 1.00 3.59 H new ATOM 0 HH21 ARG A 14 1.843 12.254 11.369 1.00 4.38 H new ATOM 0 HH22 ARG A 14 3.436 12.128 12.122 1.00 4.38 H new ATOM 246 N SER A 15 1.461 12.610 2.409 1.00 0.50 N ATOM 247 CA SER A 15 1.481 11.993 1.087 1.00 0.55 C ATOM 248 C SER A 15 2.483 10.838 1.033 1.00 0.51 C ATOM 249 O SER A 15 2.172 9.764 0.516 1.00 0.54 O ATOM 250 CB SER A 15 1.805 13.039 0.023 1.00 0.66 C ATOM 251 OG SER A 15 2.568 12.494 -1.043 1.00 0.69 O ATOM 0 H SER A 15 2.151 13.350 2.537 1.00 0.50 H new ATOM 0 HA SER A 15 0.491 11.583 0.885 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.878 13.455 -0.371 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.355 13.862 0.479 1.00 0.66 H new ATOM 0 HG SER A 15 2.753 13.194 -1.704 1.00 0.69 H new ATOM 257 N ASP A 16 3.683 11.068 1.569 1.00 0.49 N ATOM 258 CA ASP A 16 4.730 10.047 1.581 1.00 0.53 C ATOM 259 C ASP A 16 4.359 8.887 2.498 1.00 0.48 C ATOM 260 O ASP A 16 4.463 7.723 2.106 1.00 0.52 O ATOM 261 CB ASP A 16 6.067 10.649 2.019 1.00 0.59 C ATOM 262 CG ASP A 16 7.226 10.163 1.171 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.749 9.063 1.455 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.610 10.878 0.222 1.00 1.14 O ATOM 0 H ASP A 16 3.953 11.952 2.000 1.00 0.49 H new ATOM 0 HA ASP A 16 4.829 9.665 0.565 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.009 11.736 1.961 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.252 10.395 3.063 1.00 0.59 H new ATOM 269 N HIS A 17 3.923 9.210 3.717 1.00 0.44 N ATOM 270 CA HIS A 17 3.531 8.190 4.685 1.00 0.44 C ATOM 271 C HIS A 17 2.390 7.337 4.142 1.00 0.38 C ATOM 272 O HIS A 17 2.412 6.111 4.263 1.00 0.42 O ATOM 273 CB HIS A 17 3.111 8.831 6.008 1.00 0.48 C ATOM 274 CG HIS A 17 4.235 9.011 6.977 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.034 9.255 8.319 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.577 8.991 6.796 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.201 9.377 8.920 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.154 9.221 8.020 1.00 0.76 N ATOM 0 H HIS A 17 3.833 10.168 4.055 1.00 0.44 H new ATOM 0 HA HIS A 17 4.396 7.550 4.861 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.662 9.803 5.803 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.340 8.215 6.471 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.096 8.825 5.863 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.352 9.572 9.972 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.156 9.264 8.204 1.00 0.76 H new ATOM 287 N LEU A 18 1.397 7.991 3.534 1.00 0.35 N ATOM 288 CA LEU A 18 0.257 7.288 2.962 1.00 0.35 C ATOM 289 C LEU A 18 0.712 6.310 1.893 1.00 0.37 C ATOM 290 O LEU A 18 0.293 5.153 1.881 1.00 0.39 O ATOM 291 CB LEU A 18 -0.729 8.280 2.358 1.00 0.44 C ATOM 292 CG LEU A 18 -2.060 7.681 1.921 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.136 8.745 1.948 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.945 7.058 0.539 1.00 0.85 C ATOM 0 H LEU A 18 1.364 9.005 3.428 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.235 6.734 3.762 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.924 9.066 3.088 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.261 8.755 1.496 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.335 6.889 2.618 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.085 8.311 1.635 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.233 9.138 2.960 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.865 9.554 1.269 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.907 6.637 0.248 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.651 7.822 -0.181 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.194 6.268 0.557 1.00 0.85 H new ATOM 306 N THR A 19 1.580 6.781 0.999 1.00 0.42 N ATOM 307 CA THR A 19 2.095 5.940 -0.067 1.00 0.50 C ATOM 308 C THR A 19 2.858 4.749 0.516 1.00 0.55 C ATOM 309 O THR A 19 2.846 3.659 -0.059 1.00 0.62 O ATOM 310 CB THR A 19 2.996 6.747 -1.009 1.00 0.59 C ATOM 311 OG1 THR A 19 2.296 7.855 -1.547 1.00 0.59 O ATOM 312 CG2 THR A 19 3.533 5.937 -2.170 1.00 0.73 C ATOM 0 H THR A 19 1.937 7.737 0.996 1.00 0.42 H new ATOM 0 HA THR A 19 1.251 5.563 -0.644 1.00 0.50 H new ATOM 0 HB THR A 19 3.836 7.070 -0.394 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.221 8.556 -0.866 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.162 6.570 -2.795 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.122 5.103 -1.790 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.702 5.554 -2.762 1.00 0.73 H new ATOM 320 N LEU A 20 3.498 4.958 1.674 1.00 0.54 N ATOM 321 CA LEU A 20 4.237 3.891 2.344 1.00 0.63 C ATOM 322 C LEU A 20 3.278 2.769 2.747 1.00 0.62 C ATOM 323 O LEU A 20 3.636 1.591 2.708 1.00 0.71 O ATOM 324 CB LEU A 20 4.968 4.435 3.577 1.00 0.64 C ATOM 325 CG LEU A 20 6.097 3.548 4.108 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.396 3.835 3.369 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.278 3.753 5.606 1.00 0.87 C ATOM 0 H LEU A 20 3.516 5.854 2.161 1.00 0.54 H new ATOM 0 HA LEU A 20 4.980 3.492 1.654 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.381 5.414 3.333 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.240 4.586 4.374 1.00 0.64 H new ATOM 0 HG LEU A 20 5.826 2.507 3.934 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.186 3.195 3.761 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.261 3.636 2.306 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.672 4.880 3.511 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.085 3.114 5.966 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.525 4.796 5.803 1.00 0.87 H new ATOM 0 HD23 LEU A 20 5.353 3.496 6.123 1.00 0.87 H new ATOM 339 N HIS A 21 2.051 3.152 3.115 1.00 0.53 N ATOM 340 CA HIS A 21 1.019 2.204 3.505 1.00 0.53 C ATOM 341 C HIS A 21 0.658 1.280 2.347 1.00 0.54 C ATOM 342 O HIS A 21 0.564 0.069 2.506 1.00 0.60 O ATOM 343 CB HIS A 21 -0.241 2.966 3.965 1.00 0.47 C ATOM 344 CG HIS A 21 -1.444 2.821 3.063 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.196 3.877 2.611 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.025 1.709 2.539 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.187 3.383 1.860 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.126 2.074 1.784 1.00 0.47 N ATOM 0 H HIS A 21 1.752 4.127 3.149 1.00 0.53 H new ATOM 0 HA HIS A 21 1.405 1.598 4.324 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.511 2.621 4.963 1.00 0.47 H new ATOM 0 HB3 HIS A 21 0.004 4.025 4.050 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.029 4.863 2.812 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.680 0.697 2.689 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.942 3.985 1.377 1.00 0.88 H new ATOM 356 N ILE A 22 0.406 1.885 1.196 1.00 0.51 N ATOM 357 CA ILE A 22 -0.013 1.148 0.006 1.00 0.54 C ATOM 358 C ILE A 22 0.955 0.016 -0.361 1.00 0.63 C ATOM 359 O ILE A 22 0.580 -0.910 -1.083 1.00 0.70 O ATOM 360 CB ILE A 22 -0.250 2.094 -1.193 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.050 3.325 -0.747 1.00 0.56 C ATOM 362 CG2 ILE A 22 -1.014 1.374 -2.292 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.702 4.582 -1.499 1.00 0.51 C ATOM 0 H ILE A 22 0.484 2.892 1.057 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.964 0.677 0.255 1.00 0.54 H new ATOM 0 HB ILE A 22 0.720 2.410 -1.576 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.113 3.121 -0.872 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.881 3.491 0.317 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.173 2.053 -3.129 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.440 0.511 -2.629 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.978 1.041 -1.907 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.309 5.408 -1.127 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.353 4.813 -1.354 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.899 4.437 -2.561 1.00 0.51 H new ATOM 375 N LEU A 23 2.181 0.059 0.174 1.00 0.65 N ATOM 376 CA LEU A 23 3.153 -1.005 -0.074 1.00 0.75 C ATOM 377 C LEU A 23 2.670 -2.322 0.555 1.00 0.79 C ATOM 378 O LEU A 23 3.082 -3.404 0.135 1.00 0.86 O ATOM 379 CB LEU A 23 4.528 -0.626 0.489 1.00 0.84 C ATOM 380 CG LEU A 23 5.470 0.066 -0.500 1.00 0.96 C ATOM 381 CD1 LEU A 23 4.977 1.470 -0.820 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.886 0.112 0.056 1.00 1.27 C ATOM 0 H LEU A 23 2.518 0.811 0.774 1.00 0.65 H new ATOM 0 HA LEU A 23 3.247 -1.140 -1.152 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.383 0.030 1.347 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.014 -1.530 0.857 1.00 0.84 H new ATOM 0 HG LEU A 23 5.480 -0.512 -1.424 1.00 0.96 H new ATOM 0 HD11 LEU A 23 5.661 1.944 -1.524 1.00 0.85 H new ATOM 0 HD12 LEU A 23 3.982 1.414 -1.262 1.00 0.85 H new ATOM 0 HD13 LEU A 23 4.935 2.059 0.097 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.542 0.607 -0.660 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.890 0.665 0.995 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.241 -0.903 0.232 1.00 1.27 H new ATOM 394 N LEU A 24 1.780 -2.216 1.557 1.00 0.77 N ATOM 395 CA LEU A 24 1.217 -3.387 2.241 1.00 0.85 C ATOM 396 C LEU A 24 0.535 -4.327 1.245 1.00 0.79 C ATOM 397 O LEU A 24 0.554 -5.546 1.420 1.00 0.83 O ATOM 398 CB LEU A 24 0.191 -2.956 3.302 1.00 0.91 C ATOM 399 CG LEU A 24 0.695 -1.970 4.364 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.422 -1.013 4.778 1.00 1.74 C ATOM 401 CD2 LEU A 24 1.233 -2.717 5.574 1.00 1.80 C ATOM 0 H LEU A 24 1.435 -1.324 1.911 1.00 0.77 H new ATOM 0 HA LEU A 24 2.042 -3.911 2.724 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.661 -2.506 2.793 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.175 -3.849 3.809 1.00 0.91 H new ATOM 0 HG LEU A 24 1.508 -1.385 3.933 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.047 -0.321 5.532 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.762 -0.452 3.907 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.255 -1.583 5.191 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.586 -2.001 6.316 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.440 -3.327 6.007 1.00 1.80 H new ATOM 0 HD23 LEU A 24 2.059 -3.359 5.268 1.00 1.80 H new