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 138:sc= -2.06! USER MOD Set 1.2: A 8 CYS SG : rot -54:sc= -4.71! USER MOD Set 1.3: A 10 LYS NZ :NH3+ 158:sc= -0.0505 (180deg=-0.284) USER MOD Set 1.4: A 21 HIS : no HE2:sc= -10.8! C(o=-18!,f=-22!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.054) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.296 8.998 -0.789 1.00 0.50 N ATOM 65 CA ALA A 4 -7.061 7.770 -0.594 1.00 0.42 C ATOM 66 C ALA A 4 -6.491 6.635 -1.441 1.00 0.41 C ATOM 67 O ALA A 4 -6.189 6.823 -2.622 1.00 0.55 O ATOM 68 CB ALA A 4 -8.527 8.002 -0.930 1.00 0.49 C ATOM 0 HA ALA A 4 -6.985 7.482 0.454 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.085 7.078 -0.780 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.930 8.779 -0.281 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.617 8.315 -1.970 1.00 0.49 H new ATOM 74 N CYS A 5 -6.337 5.459 -0.830 1.00 0.36 N ATOM 75 CA CYS A 5 -5.794 4.295 -1.532 1.00 0.37 C ATOM 76 C CYS A 5 -6.732 3.829 -2.645 1.00 0.45 C ATOM 77 O CYS A 5 -7.948 3.771 -2.459 1.00 0.50 O ATOM 78 CB CYS A 5 -5.548 3.141 -0.555 1.00 0.38 C ATOM 79 SG CYS A 5 -4.448 1.857 -1.193 1.00 0.40 S ATOM 0 H CYS A 5 -6.580 5.288 0.146 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.847 4.597 -1.979 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.125 3.542 0.366 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.505 2.689 -0.295 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.625 1.487 -0.258 1.00 0.40 H new ATOM 85 N PRO A 6 -6.172 3.481 -3.819 1.00 0.49 N ATOM 86 CA PRO A 6 -6.962 3.006 -4.961 1.00 0.59 C ATOM 87 C PRO A 6 -7.491 1.580 -4.762 1.00 0.60 C ATOM 88 O PRO A 6 -8.393 1.144 -5.479 1.00 0.67 O ATOM 89 CB PRO A 6 -5.962 3.052 -6.118 1.00 0.63 C ATOM 90 CG PRO A 6 -4.632 2.864 -5.474 1.00 0.56 C ATOM 91 CD PRO A 6 -4.726 3.515 -4.122 1.00 0.48 C ATOM 0 HA PRO A 6 -7.854 3.612 -5.121 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.164 2.267 -6.847 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.014 4.002 -6.649 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.391 1.805 -5.380 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.842 3.319 -6.071 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.147 2.972 -3.375 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.344 4.536 -4.141 1.00 0.48 H new ATOM 99 N GLU A 7 -6.922 0.857 -3.789 1.00 0.56 N ATOM 100 CA GLU A 7 -7.332 -0.516 -3.503 1.00 0.62 C ATOM 101 C GLU A 7 -8.200 -0.589 -2.245 1.00 0.64 C ATOM 102 O GLU A 7 -9.243 -1.246 -2.245 1.00 0.74 O ATOM 103 CB GLU A 7 -6.098 -1.407 -3.335 1.00 0.64 C ATOM 104 CG GLU A 7 -6.295 -2.827 -3.843 1.00 1.05 C ATOM 105 CD GLU A 7 -5.071 -3.698 -3.627 1.00 1.65 C ATOM 106 OE1 GLU A 7 -4.091 -3.544 -4.385 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.094 -4.536 -2.700 1.00 2.44 O ATOM 0 H GLU A 7 -6.175 1.205 -3.188 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.926 -0.871 -4.345 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.259 -0.954 -3.864 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.827 -1.442 -2.280 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.150 -3.275 -3.336 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.534 -2.799 -4.906 1.00 1.05 H new ATOM 114 N CYS A 8 -7.761 0.081 -1.177 1.00 0.56 N ATOM 115 CA CYS A 8 -8.496 0.082 0.087 1.00 0.60 C ATOM 116 C CYS A 8 -9.014 1.481 0.432 1.00 0.55 C ATOM 117 O CYS A 8 -8.660 2.464 -0.217 1.00 0.52 O ATOM 118 CB CYS A 8 -7.602 -0.450 1.208 1.00 0.62 C ATOM 119 SG CYS A 8 -6.202 0.617 1.601 1.00 0.51 S ATOM 0 H CYS A 8 -6.901 0.629 -1.164 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.362 -0.571 -0.021 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.205 -0.586 2.106 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.227 -1.433 0.924 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.521 0.856 0.519 1.00 0.51 H new ATOM 125 N PRO A 9 -9.885 1.578 1.455 1.00 0.60 N ATOM 126 CA PRO A 9 -10.482 2.844 1.880 1.00 0.60 C ATOM 127 C PRO A 9 -9.683 3.587 2.963 1.00 0.53 C ATOM 128 O PRO A 9 -10.268 4.131 3.902 1.00 0.61 O ATOM 129 CB PRO A 9 -11.831 2.380 2.426 1.00 0.71 C ATOM 130 CG PRO A 9 -11.563 1.030 3.010 1.00 0.74 C ATOM 131 CD PRO A 9 -10.384 0.450 2.261 1.00 0.69 C ATOM 0 HA PRO A 9 -10.529 3.568 1.066 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.210 3.069 3.180 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.580 2.328 1.636 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.343 1.107 4.075 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.437 0.387 2.911 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.620 0.079 2.944 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.684 -0.388 1.632 1.00 0.69 H new ATOM 139 N LYS A 10 -8.354 3.632 2.826 1.00 0.45 N ATOM 140 CA LYS A 10 -7.517 4.335 3.796 1.00 0.40 C ATOM 141 C LYS A 10 -7.315 5.788 3.372 1.00 0.36 C ATOM 142 O LYS A 10 -7.250 6.097 2.181 1.00 0.45 O ATOM 143 CB LYS A 10 -6.157 3.650 3.968 1.00 0.42 C ATOM 144 CG LYS A 10 -6.235 2.146 4.178 1.00 0.59 C ATOM 145 CD LYS A 10 -5.976 1.768 5.629 1.00 0.95 C ATOM 146 CE LYS A 10 -5.426 0.354 5.749 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.041 0.241 5.207 1.00 2.02 N ATOM 0 H LYS A 10 -7.841 3.194 2.060 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.034 4.308 4.755 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.548 3.851 3.086 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.643 4.098 4.819 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.220 1.787 3.878 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.506 1.650 3.537 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.270 2.472 6.069 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.902 1.848 6.198 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -5.430 0.052 6.796 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -6.081 -0.335 5.216 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.572 -0.588 5.624 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.080 0.133 4.173 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -3.504 1.099 5.445 1.00 2.02 H new ATOM 161 N ARG A 11 -7.219 6.672 4.360 1.00 0.35 N ATOM 162 CA ARG A 11 -7.026 8.100 4.116 1.00 0.36 C ATOM 163 C ARG A 11 -5.909 8.644 4.997 1.00 0.40 C ATOM 164 O ARG A 11 -5.842 8.335 6.189 1.00 0.48 O ATOM 165 CB ARG A 11 -8.317 8.870 4.387 1.00 0.44 C ATOM 166 CG ARG A 11 -9.540 8.300 3.684 1.00 0.53 C ATOM 167 CD ARG A 11 -10.684 8.058 4.658 1.00 1.11 C ATOM 168 NE ARG A 11 -10.397 6.964 5.587 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.969 6.830 6.787 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.867 7.717 7.214 1.00 2.70 N ATOM 171 NH2 ARG A 11 -10.643 5.803 7.566 1.00 2.89 N ATOM 0 H ARG A 11 -7.272 6.422 5.348 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.750 8.231 3.070 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.501 8.882 5.461 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.182 9.906 4.075 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.865 8.988 2.903 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.275 7.363 3.193 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.878 8.970 5.222 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -11.592 7.830 4.100 1.00 1.11 H new ATOM 0 HE ARG A 11 -9.717 6.259 5.300 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.124 8.508 6.623 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.298 7.605 8.132 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -9.957 5.119 7.247 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -11.079 5.699 8.482 1.00 2.89 H new ATOM 185 N PHE A 12 -5.022 9.440 4.403 1.00 0.44 N ATOM 186 CA PHE A 12 -3.891 10.006 5.137 1.00 0.53 C ATOM 187 C PHE A 12 -3.680 11.477 4.792 1.00 0.62 C ATOM 188 O PHE A 12 -3.927 11.904 3.662 1.00 0.66 O ATOM 189 CB PHE A 12 -2.610 9.224 4.836 1.00 0.56 C ATOM 190 CG PHE A 12 -2.727 7.733 5.028 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.662 7.003 4.315 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.892 7.059 5.906 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.767 5.644 4.467 1.00 1.25 C ATOM 194 CE2 PHE A 12 -1.995 5.688 6.065 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.936 4.981 5.341 1.00 0.47 C ATOM 0 H PHE A 12 -5.064 9.707 3.419 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.123 9.930 6.199 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.312 9.423 3.807 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.812 9.598 5.477 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.320 7.512 3.627 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.154 7.609 6.471 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.503 5.093 3.900 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.342 5.172 6.753 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.019 3.911 5.461 1.00 0.47 H new ATOM 205 N MET A 13 -3.202 12.240 5.774 1.00 0.69 N ATOM 206 CA MET A 13 -2.932 13.663 5.584 1.00 0.79 C ATOM 207 C MET A 13 -1.605 13.871 4.848 1.00 0.70 C ATOM 208 O MET A 13 -1.401 14.901 4.203 1.00 0.76 O ATOM 209 CB MET A 13 -2.905 14.386 6.934 1.00 0.91 C ATOM 210 CG MET A 13 -4.275 14.517 7.582 1.00 1.48 C ATOM 211 SD MET A 13 -4.396 15.953 8.666 1.00 1.96 S ATOM 212 CE MET A 13 -3.657 15.310 10.165 1.00 3.12 C ATOM 0 H MET A 13 -2.994 11.895 6.711 1.00 0.69 H new ATOM 0 HA MET A 13 -3.733 14.083 4.976 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.242 13.848 7.612 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.481 15.381 6.796 1.00 0.91 H new ATOM 0 HG2 MET A 13 -5.035 14.589 6.804 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.489 13.615 8.155 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.659 16.084 10.933 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.231 14.451 10.514 1.00 3.12 H new ATOM 0 HE3 MET A 13 -2.631 15.003 9.962 1.00 3.12 H new ATOM 222 N ARG A 14 -0.708 12.882 4.946 1.00 0.58 N ATOM 223 CA ARG A 14 0.593 12.947 4.288 1.00 0.52 C ATOM 224 C ARG A 14 0.581 12.144 2.989 1.00 0.48 C ATOM 225 O ARG A 14 -0.230 11.231 2.821 1.00 0.48 O ATOM 226 CB ARG A 14 1.689 12.412 5.216 1.00 0.51 C ATOM 227 CG ARG A 14 1.910 13.263 6.458 1.00 0.65 C ATOM 228 CD ARG A 14 0.949 12.886 7.575 1.00 1.57 C ATOM 229 NE ARG A 14 1.649 12.435 8.778 1.00 2.36 N ATOM 230 CZ ARG A 14 1.078 11.725 9.755 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.206 11.386 9.684 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.797 11.353 10.810 1.00 4.38 N ATOM 0 H ARG A 14 -0.865 12.026 5.478 1.00 0.58 H new ATOM 0 HA ARG A 14 0.802 13.991 4.054 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.430 11.399 5.522 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.624 12.348 4.660 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.936 13.142 6.804 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.781 14.316 6.206 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.325 13.745 7.821 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.282 12.097 7.227 1.00 1.57 H new ATOM 0 HE ARG A 14 2.635 12.678 8.877 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.764 11.668 8.878 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.633 10.844 10.435 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.782 11.610 10.872 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.363 10.811 11.557 1.00 4.38 H new ATOM 246 N SER A 15 1.484 12.490 2.075 1.00 0.50 N ATOM 247 CA SER A 15 1.577 11.802 0.790 1.00 0.55 C ATOM 248 C SER A 15 2.589 10.655 0.848 1.00 0.51 C ATOM 249 O SER A 15 2.323 9.562 0.347 1.00 0.54 O ATOM 250 CB SER A 15 1.937 12.793 -0.317 1.00 0.66 C ATOM 251 OG SER A 15 2.901 12.262 -1.214 1.00 0.69 O ATOM 0 H SER A 15 2.161 13.242 2.200 1.00 0.50 H new ATOM 0 HA SER A 15 0.603 11.369 0.564 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.037 13.062 -0.870 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.323 13.710 0.129 1.00 0.66 H new ATOM 0 HG SER A 15 3.103 12.925 -1.907 1.00 0.69 H new ATOM 257 N ASP A 16 3.747 10.912 1.462 1.00 0.49 N ATOM 258 CA ASP A 16 4.795 9.898 1.581 1.00 0.53 C ATOM 259 C ASP A 16 4.409 8.815 2.590 1.00 0.48 C ATOM 260 O ASP A 16 4.666 7.631 2.363 1.00 0.52 O ATOM 261 CB ASP A 16 6.135 10.545 1.969 1.00 0.59 C ATOM 262 CG ASP A 16 6.162 11.077 3.393 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.242 11.836 3.770 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.113 10.741 4.130 1.00 1.14 O ATOM 0 H ASP A 16 3.981 11.811 1.883 1.00 0.49 H new ATOM 0 HA ASP A 16 4.909 9.422 0.607 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.932 9.811 1.849 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.348 11.362 1.280 1.00 0.59 H new ATOM 269 N HIS A 17 3.779 9.221 3.697 1.00 0.44 N ATOM 270 CA HIS A 17 3.349 8.275 4.725 1.00 0.44 C ATOM 271 C HIS A 17 2.258 7.359 4.184 1.00 0.38 C ATOM 272 O HIS A 17 2.301 6.145 4.384 1.00 0.42 O ATOM 273 CB HIS A 17 2.834 9.011 5.960 1.00 0.48 C ATOM 274 CG HIS A 17 3.911 9.635 6.791 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.697 10.091 8.073 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.211 9.888 6.515 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.817 10.600 8.549 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.752 10.488 7.623 1.00 0.76 N ATOM 0 H HIS A 17 3.557 10.195 3.901 1.00 0.44 H new ATOM 0 HA HIS A 17 4.213 7.674 5.009 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.138 9.788 5.643 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.271 8.312 6.579 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.727 9.660 5.594 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.947 11.034 9.529 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.719 10.798 7.717 1.00 0.76 H new ATOM 287 N LEU A 18 1.285 7.950 3.484 1.00 0.35 N ATOM 288 CA LEU A 18 0.190 7.188 2.896 1.00 0.35 C ATOM 289 C LEU A 18 0.732 6.130 1.948 1.00 0.37 C ATOM 290 O LEU A 18 0.317 4.972 1.995 1.00 0.39 O ATOM 291 CB LEU A 18 -0.755 8.115 2.138 1.00 0.44 C ATOM 292 CG LEU A 18 -2.106 7.507 1.771 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.161 8.590 1.666 1.00 1.44 C ATOM 294 CD2 LEU A 18 -2.012 6.725 0.474 1.00 0.85 C ATOM 0 H LEU A 18 1.237 8.954 3.313 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.358 6.700 3.702 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.927 9.005 2.743 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.261 8.442 1.223 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.396 6.816 2.562 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.119 8.141 1.404 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.251 9.104 2.623 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.873 9.305 0.896 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.987 6.301 0.233 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.697 7.390 -0.330 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.285 5.921 0.586 1.00 0.85 H new ATOM 306 N THR A 19 1.666 6.540 1.088 1.00 0.42 N ATOM 307 CA THR A 19 2.271 5.628 0.131 1.00 0.50 C ATOM 308 C THR A 19 2.971 4.477 0.853 1.00 0.55 C ATOM 309 O THR A 19 2.974 3.345 0.365 1.00 0.62 O ATOM 310 CB THR A 19 3.254 6.373 -0.780 1.00 0.59 C ATOM 311 OG1 THR A 19 2.610 7.450 -1.442 1.00 0.59 O ATOM 312 CG2 THR A 19 3.880 5.492 -1.841 1.00 0.73 C ATOM 0 H THR A 19 2.016 7.497 1.039 1.00 0.42 H new ATOM 0 HA THR A 19 1.479 5.211 -0.491 1.00 0.50 H new ATOM 0 HB THR A 19 4.042 6.730 -0.117 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.502 8.199 -0.820 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.564 6.084 -2.449 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.429 4.681 -1.363 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.098 5.076 -2.476 1.00 0.73 H new ATOM 320 N LEU A 20 3.539 4.765 2.032 1.00 0.54 N ATOM 321 CA LEU A 20 4.208 3.740 2.829 1.00 0.63 C ATOM 322 C LEU A 20 3.224 2.616 3.145 1.00 0.62 C ATOM 323 O LEU A 20 3.559 1.435 3.055 1.00 0.71 O ATOM 324 CB LEU A 20 4.761 4.348 4.124 1.00 0.64 C ATOM 325 CG LEU A 20 5.625 3.416 4.981 1.00 0.72 C ATOM 326 CD1 LEU A 20 4.757 2.421 5.741 1.00 0.84 C ATOM 327 CD2 LEU A 20 6.652 2.689 4.123 1.00 0.87 C ATOM 0 H LEU A 20 3.546 5.696 2.449 1.00 0.54 H new ATOM 0 HA LEU A 20 5.043 3.332 2.260 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.352 5.227 3.867 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.922 4.693 4.728 1.00 0.64 H new ATOM 0 HG LEU A 20 6.161 4.026 5.709 1.00 0.72 H new ATOM 0 HD11 LEU A 20 5.391 1.770 6.342 1.00 0.84 H new ATOM 0 HD12 LEU A 20 4.070 2.961 6.393 1.00 0.84 H new ATOM 0 HD13 LEU A 20 4.188 1.819 5.032 1.00 0.84 H new ATOM 0 HD21 LEU A 20 7.254 2.033 4.753 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.139 2.095 3.366 1.00 0.87 H new ATOM 0 HD23 LEU A 20 7.299 3.417 3.635 1.00 0.87 H new ATOM 339 N HIS A 21 1.999 3.007 3.500 1.00 0.53 N ATOM 340 CA HIS A 21 0.938 2.064 3.814 1.00 0.53 C ATOM 341 C HIS A 21 0.636 1.158 2.626 1.00 0.54 C ATOM 342 O HIS A 21 0.564 -0.060 2.760 1.00 0.60 O ATOM 343 CB HIS A 21 -0.336 2.838 4.219 1.00 0.47 C ATOM 344 CG HIS A 21 -1.504 2.693 3.274 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.243 3.750 2.803 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.064 1.583 2.724 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.209 3.259 2.018 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.142 1.950 1.938 1.00 0.47 N ATOM 0 H HIS A 21 1.720 3.985 3.576 1.00 0.53 H new ATOM 0 HA HIS A 21 1.269 1.437 4.642 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.646 2.503 5.209 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.087 3.896 4.304 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.084 4.735 3.014 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.720 0.571 2.877 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.950 3.863 1.514 1.00 0.88 H new ATOM 356 N ILE A 22 0.414 1.781 1.474 1.00 0.51 N ATOM 357 CA ILE A 22 0.052 1.060 0.253 1.00 0.54 C ATOM 358 C ILE A 22 1.059 -0.036 -0.111 1.00 0.63 C ATOM 359 O ILE A 22 0.736 -0.936 -0.891 1.00 0.70 O ATOM 360 CB ILE A 22 -0.165 2.022 -0.939 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.991 3.236 -0.503 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.888 1.310 -2.072 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.626 4.507 -1.222 1.00 0.51 C ATOM 0 H ILE A 22 0.478 2.792 1.357 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.895 0.565 0.468 1.00 0.54 H new ATOM 0 HB ILE A 22 0.813 2.355 -1.286 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.047 3.025 -0.671 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.862 3.386 0.569 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.033 2.001 -2.902 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.293 0.460 -2.406 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.858 0.958 -1.720 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.253 5.322 -0.861 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.421 4.743 -1.034 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.782 4.377 -2.293 1.00 0.51 H new ATOM 375 N LEU A 23 2.260 0.006 0.478 1.00 0.65 N ATOM 376 CA LEU A 23 3.263 -1.025 0.224 1.00 0.75 C ATOM 377 C LEU A 23 2.715 -2.406 0.603 1.00 0.79 C ATOM 378 O LEU A 23 3.123 -3.418 0.029 1.00 0.86 O ATOM 379 CB LEU A 23 4.547 -0.738 1.007 1.00 0.84 C ATOM 380 CG LEU A 23 5.823 -0.693 0.164 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.896 0.604 -0.629 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.051 -0.849 1.051 1.00 1.27 C ATOM 0 H LEU A 23 2.555 0.736 1.126 1.00 0.65 H new ATOM 0 HA LEU A 23 3.498 -1.017 -0.840 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.435 0.217 1.521 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.664 -1.502 1.776 1.00 0.84 H new ATOM 0 HG LEU A 23 5.800 -1.523 -0.542 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.810 0.617 -1.222 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.033 0.675 -1.291 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.897 1.451 0.058 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.951 -0.815 0.436 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.079 -0.039 1.780 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.004 -1.805 1.573 1.00 1.27 H new ATOM 394 N LEU A 24 1.772 -2.434 1.562 1.00 0.77 N ATOM 395 CA LEU A 24 1.148 -3.686 2.005 1.00 0.85 C ATOM 396 C LEU A 24 0.593 -4.460 0.810 1.00 0.79 C ATOM 397 O LEU A 24 0.846 -5.658 0.662 1.00 0.83 O ATOM 398 CB LEU A 24 0.001 -3.413 2.994 1.00 0.91 C ATOM 399 CG LEU A 24 0.340 -2.516 4.190 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.838 -1.604 4.522 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.719 -3.361 5.399 1.00 1.80 C ATOM 0 H LEU A 24 1.428 -1.603 2.042 1.00 0.77 H new ATOM 0 HA LEU A 24 1.918 -4.276 2.502 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.823 -2.957 2.446 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.359 -4.369 3.374 1.00 0.91 H new ATOM 0 HG LEU A 24 1.194 -1.893 3.925 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.581 -0.974 5.373 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.066 -0.976 3.661 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.709 -2.210 4.769 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.957 -2.708 6.239 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.116 -4.008 5.667 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.588 -3.972 5.157 1.00 1.80 H new