USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 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 151:sc= -2.86! USER MOD Set 1.2: A 8 CYS SG : rot -63:sc= -3.97! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.65! C(o=-16!,f=-20!) USER MOD Single : A 10 LYS NZ :NH3+ -108:sc= 0.543 (180deg=-0.0784) USER MOD Single : A 13 MET CE :methyl -105:sc= -0.227 (180deg=-1.71) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.434 K(o=-0.43,f=-1.2) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.907 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.436 9.121 -0.738 1.00 0.50 N ATOM 65 CA ALA A 4 -7.201 7.879 -0.651 1.00 0.42 C ATOM 66 C ALA A 4 -6.552 6.773 -1.483 1.00 0.41 C ATOM 67 O ALA A 4 -6.099 7.014 -2.604 1.00 0.55 O ATOM 68 CB ALA A 4 -8.636 8.112 -1.104 1.00 0.49 C ATOM 0 HA ALA A 4 -7.208 7.556 0.390 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.195 7.179 -1.035 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.102 8.863 -0.466 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.639 8.461 -2.137 1.00 0.49 H new ATOM 74 N CYS A 5 -6.510 5.559 -0.928 1.00 0.36 N ATOM 75 CA CYS A 5 -5.915 4.415 -1.622 1.00 0.37 C ATOM 76 C CYS A 5 -6.831 3.906 -2.733 1.00 0.45 C ATOM 77 O CYS A 5 -8.044 3.802 -2.549 1.00 0.50 O ATOM 78 CB CYS A 5 -5.625 3.276 -0.638 1.00 0.38 C ATOM 79 SG CYS A 5 -4.376 2.100 -1.209 1.00 0.40 S ATOM 0 H CYS A 5 -6.880 5.344 -0.002 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.979 4.753 -2.067 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.298 3.704 0.309 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.552 2.737 -0.441 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.760 1.589 -0.184 1.00 0.40 H new ATOM 85 N PRO A 6 -6.257 3.570 -3.906 1.00 0.49 N ATOM 86 CA PRO A 6 -7.029 3.056 -5.044 1.00 0.59 C ATOM 87 C PRO A 6 -7.508 1.615 -4.831 1.00 0.60 C ATOM 88 O PRO A 6 -8.418 1.153 -5.521 1.00 0.67 O ATOM 89 CB PRO A 6 -6.029 3.123 -6.200 1.00 0.63 C ATOM 90 CG PRO A 6 -4.695 2.989 -5.554 1.00 0.56 C ATOM 91 CD PRO A 6 -4.815 3.657 -4.210 1.00 0.48 C ATOM 0 HA PRO A 6 -7.941 3.630 -5.211 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.202 2.323 -6.920 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.113 4.065 -6.743 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.418 1.940 -5.445 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.920 3.462 -6.157 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.215 3.149 -3.455 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.474 4.692 -4.245 1.00 0.48 H new ATOM 99 N GLU A 7 -6.889 0.912 -3.876 1.00 0.56 N ATOM 100 CA GLU A 7 -7.248 -0.473 -3.578 1.00 0.62 C ATOM 101 C GLU A 7 -8.125 -0.565 -2.329 1.00 0.64 C ATOM 102 O GLU A 7 -9.149 -1.251 -2.334 1.00 0.74 O ATOM 103 CB GLU A 7 -5.981 -1.314 -3.390 1.00 0.64 C ATOM 104 CG GLU A 7 -6.243 -2.810 -3.292 1.00 1.05 C ATOM 105 CD GLU A 7 -6.896 -3.373 -4.540 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.165 -3.688 -5.502 1.00 1.92 O ATOM 107 OE2 GLU A 7 -8.139 -3.498 -4.555 1.00 2.44 O ATOM 0 H GLU A 7 -6.136 1.283 -3.297 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.820 -0.861 -4.421 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.306 -1.127 -4.225 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.469 -0.985 -2.486 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -5.301 -3.329 -3.114 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.883 -3.007 -2.432 1.00 1.05 H new ATOM 114 N CYS A 8 -7.713 0.120 -1.258 1.00 0.56 N ATOM 115 CA CYS A 8 -8.458 0.103 0.001 1.00 0.60 C ATOM 116 C CYS A 8 -9.034 1.481 0.335 1.00 0.55 C ATOM 117 O CYS A 8 -8.713 2.477 -0.314 1.00 0.52 O ATOM 118 CB CYS A 8 -7.553 -0.373 1.137 1.00 0.62 C ATOM 119 SG CYS A 8 -6.256 0.800 1.588 1.00 0.51 S ATOM 0 H CYS A 8 -6.869 0.692 -1.239 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.293 -0.588 -0.115 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.166 -0.575 2.015 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.090 -1.316 0.847 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.453 0.967 0.580 1.00 0.51 H new ATOM 125 N PRO A 9 -9.909 1.545 1.356 1.00 0.60 N ATOM 126 CA PRO A 9 -10.549 2.784 1.786 1.00 0.60 C ATOM 127 C PRO A 9 -9.766 3.527 2.878 1.00 0.53 C ATOM 128 O PRO A 9 -10.348 3.979 3.867 1.00 0.61 O ATOM 129 CB PRO A 9 -11.884 2.274 2.324 1.00 0.71 C ATOM 130 CG PRO A 9 -11.573 0.927 2.900 1.00 0.74 C ATOM 131 CD PRO A 9 -10.358 0.401 2.167 1.00 0.69 C ATOM 0 HA PRO A 9 -10.627 3.515 0.982 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.288 2.945 3.082 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.629 2.203 1.532 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.376 1.001 3.969 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.419 0.251 2.778 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.583 0.075 2.861 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.609 -0.457 1.543 1.00 0.69 H new ATOM 139 N LYS A 10 -8.450 3.664 2.693 1.00 0.45 N ATOM 140 CA LYS A 10 -7.614 4.365 3.664 1.00 0.40 C ATOM 141 C LYS A 10 -7.423 5.822 3.256 1.00 0.36 C ATOM 142 O LYS A 10 -7.467 6.160 2.072 1.00 0.45 O ATOM 143 CB LYS A 10 -6.251 3.683 3.817 1.00 0.42 C ATOM 144 CG LYS A 10 -6.336 2.224 4.240 1.00 0.59 C ATOM 145 CD LYS A 10 -6.451 2.086 5.751 1.00 0.95 C ATOM 146 CE LYS A 10 -5.111 2.306 6.437 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.085 3.578 7.214 1.00 2.02 N ATOM 0 H LYS A 10 -7.946 3.300 1.884 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.125 4.330 4.626 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.716 3.746 2.870 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.662 4.231 4.553 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.198 1.756 3.764 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.451 1.691 3.891 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -7.176 2.807 6.129 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.829 1.094 5.999 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.903 1.469 7.104 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.319 2.322 5.689 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -4.482 4.271 6.726 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.051 3.955 7.295 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.704 3.397 8.164 1.00 2.02 H new ATOM 161 N ARG A 11 -7.208 6.675 4.251 1.00 0.35 N ATOM 162 CA ARG A 11 -7.004 8.102 4.026 1.00 0.36 C ATOM 163 C ARG A 11 -5.871 8.621 4.902 1.00 0.40 C ATOM 164 O ARG A 11 -5.771 8.267 6.078 1.00 0.48 O ATOM 165 CB ARG A 11 -8.281 8.881 4.327 1.00 0.44 C ATOM 166 CG ARG A 11 -9.508 8.377 3.579 1.00 0.53 C ATOM 167 CD ARG A 11 -10.425 7.574 4.488 1.00 1.11 C ATOM 168 NE ARG A 11 -11.361 6.738 3.733 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.443 6.162 4.264 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.735 6.326 5.552 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.237 5.416 3.503 1.00 2.89 N ATOM 0 H ARG A 11 -7.170 6.399 5.232 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.741 8.245 2.978 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.478 8.835 5.398 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.122 9.930 4.077 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.056 9.223 3.164 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.194 7.758 2.739 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.823 6.943 5.142 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.985 8.255 5.129 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.175 6.586 2.742 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.130 6.896 6.143 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.564 5.882 5.948 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.020 5.284 2.515 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.064 4.975 3.907 1.00 2.89 H new ATOM 185 N PHE A 12 -5.008 9.449 4.317 1.00 0.44 N ATOM 186 CA PHE A 12 -3.866 10.000 5.044 1.00 0.53 C ATOM 187 C PHE A 12 -3.650 11.469 4.702 1.00 0.62 C ATOM 188 O PHE A 12 -3.865 11.891 3.564 1.00 0.66 O ATOM 189 CB PHE A 12 -2.596 9.208 4.726 1.00 0.56 C ATOM 190 CG PHE A 12 -2.742 7.713 4.854 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.646 7.023 4.063 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.969 6.997 5.755 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.777 5.659 4.160 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.100 5.623 5.859 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.006 4.956 5.058 1.00 0.47 C ATOM 0 H PHE A 12 -5.077 9.752 3.346 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.084 9.920 6.109 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.281 9.444 3.709 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.799 9.541 5.392 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.258 7.566 3.358 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.258 7.516 6.381 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.485 5.138 3.532 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.495 5.074 6.565 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.110 3.884 5.136 1.00 0.47 H new ATOM 205 N MET A 13 -3.209 12.238 5.695 1.00 0.69 N ATOM 206 CA MET A 13 -2.944 13.664 5.508 1.00 0.79 C ATOM 207 C MET A 13 -1.646 13.881 4.726 1.00 0.70 C ATOM 208 O MET A 13 -1.487 14.895 4.046 1.00 0.76 O ATOM 209 CB MET A 13 -2.864 14.378 6.862 1.00 0.91 C ATOM 210 CG MET A 13 -4.077 14.149 7.751 1.00 1.48 C ATOM 211 SD MET A 13 -5.639 14.375 6.878 1.00 1.96 S ATOM 212 CE MET A 13 -6.249 12.691 6.829 1.00 3.12 C ATOM 0 H MET A 13 -3.027 11.898 6.639 1.00 0.69 H new ATOM 0 HA MET A 13 -3.769 14.086 4.934 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.971 14.040 7.388 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.747 15.448 6.691 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.037 13.139 8.158 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.036 14.836 8.597 1.00 1.48 H new ATOM 0 HE1 MET A 13 -6.126 12.289 5.823 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.687 12.080 7.535 1.00 3.12 H new ATOM 0 HE3 MET A 13 -7.305 12.679 7.099 1.00 3.12 H new ATOM 222 N ARG A 14 -0.726 12.917 4.824 1.00 0.58 N ATOM 223 CA ARG A 14 0.555 12.997 4.126 1.00 0.52 C ATOM 224 C ARG A 14 0.531 12.160 2.847 1.00 0.48 C ATOM 225 O ARG A 14 -0.278 11.240 2.711 1.00 0.48 O ATOM 226 CB ARG A 14 1.686 12.515 5.041 1.00 0.51 C ATOM 227 CG ARG A 14 1.942 13.432 6.227 1.00 0.65 C ATOM 228 CD ARG A 14 2.776 12.743 7.295 1.00 1.57 C ATOM 229 NE ARG A 14 4.209 12.807 7.003 1.00 2.36 N ATOM 230 CZ ARG A 14 5.002 13.824 7.353 1.00 3.31 C ATOM 231 NH1 ARG A 14 4.509 14.880 7.996 1.00 3.59 N ATOM 232 NH2 ARG A 14 6.297 13.788 7.053 1.00 4.38 N ATOM 0 H ARG A 14 -0.847 12.072 5.382 1.00 0.58 H new ATOM 0 HA ARG A 14 0.730 14.038 3.856 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.444 11.518 5.409 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.602 12.426 4.457 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.455 14.332 5.888 1.00 0.65 H new ATOM 0 HG3 ARG A 14 0.991 13.749 6.655 1.00 0.65 H new ATOM 0 HD2 ARG A 14 2.583 13.209 8.261 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.470 11.700 7.377 1.00 1.57 H new ATOM 0 HE ARG A 14 4.629 12.025 6.500 1.00 2.36 H new ATOM 0 HH11 ARG A 14 3.516 14.919 8.227 1.00 3.59 H new ATOM 0 HH12 ARG A 14 5.124 15.650 8.258 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.683 12.985 6.557 1.00 4.38 H new ATOM 0 HH22 ARG A 14 6.904 14.563 7.319 1.00 4.38 H new ATOM 246 N SER A 15 1.426 12.487 1.916 1.00 0.50 N ATOM 247 CA SER A 15 1.515 11.768 0.646 1.00 0.55 C ATOM 248 C SER A 15 2.536 10.632 0.723 1.00 0.51 C ATOM 249 O SER A 15 2.277 9.525 0.249 1.00 0.54 O ATOM 250 CB SER A 15 1.856 12.735 -0.489 1.00 0.66 C ATOM 251 OG SER A 15 3.141 12.483 -1.038 1.00 0.69 O ATOM 0 H SER A 15 2.100 13.246 2.017 1.00 0.50 H new ATOM 0 HA SER A 15 0.543 11.321 0.439 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.104 12.651 -1.274 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.816 13.759 -0.117 1.00 0.66 H new ATOM 0 HG SER A 15 3.319 13.121 -1.760 1.00 0.69 H new ATOM 257 N ASP A 16 3.697 10.913 1.323 1.00 0.49 N ATOM 258 CA ASP A 16 4.756 9.914 1.462 1.00 0.53 C ATOM 259 C ASP A 16 4.354 8.822 2.451 1.00 0.48 C ATOM 260 O ASP A 16 4.471 7.632 2.149 1.00 0.52 O ATOM 261 CB ASP A 16 6.057 10.573 1.917 1.00 0.59 C ATOM 262 CG ASP A 16 7.284 9.890 1.343 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.729 8.879 1.928 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.800 10.365 0.309 1.00 1.27 O ATOM 0 H ASP A 16 3.925 11.825 1.720 1.00 0.49 H new ATOM 0 HA ASP A 16 4.912 9.455 0.486 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.054 11.621 1.617 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.110 10.553 3.006 1.00 0.59 H new ATOM 269 N HIS A 17 3.873 9.232 3.626 1.00 0.44 N ATOM 270 CA HIS A 17 3.446 8.285 4.655 1.00 0.44 C ATOM 271 C HIS A 17 2.326 7.389 4.133 1.00 0.38 C ATOM 272 O HIS A 17 2.323 6.182 4.378 1.00 0.42 O ATOM 273 CB HIS A 17 2.978 9.025 5.907 1.00 0.48 C ATOM 274 CG HIS A 17 4.081 9.361 6.860 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.854 9.749 8.161 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.426 9.378 6.694 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.006 9.993 8.755 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.977 9.774 7.887 1.00 0.76 N ATOM 0 H HIS A 17 3.770 10.212 3.888 1.00 0.44 H new ATOM 0 HA HIS A 17 4.302 7.662 4.914 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.477 9.945 5.607 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.238 8.413 6.424 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.964 9.127 5.792 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.134 10.317 9.777 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.974 9.882 8.073 1.00 0.76 H new ATOM 287 N LEU A 18 1.382 7.986 3.401 1.00 0.35 N ATOM 288 CA LEU A 18 0.269 7.240 2.829 1.00 0.35 C ATOM 289 C LEU A 18 0.781 6.145 1.908 1.00 0.37 C ATOM 290 O LEU A 18 0.359 4.992 2.008 1.00 0.39 O ATOM 291 CB LEU A 18 -0.645 8.174 2.045 1.00 0.44 C ATOM 292 CG LEU A 18 -1.968 7.562 1.597 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.010 8.646 1.426 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.792 6.780 0.309 1.00 0.85 C ATOM 0 H LEU A 18 1.370 8.984 3.193 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.293 6.786 3.645 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.857 9.049 2.659 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.109 8.526 1.164 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.308 6.869 2.366 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.951 8.199 1.106 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.158 9.162 2.375 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.673 9.359 0.674 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.749 6.353 0.009 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.430 7.446 -0.474 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.070 5.979 0.466 1.00 0.85 H new ATOM 306 N THR A 19 1.699 6.513 1.014 1.00 0.42 N ATOM 307 CA THR A 19 2.273 5.557 0.081 1.00 0.50 C ATOM 308 C THR A 19 3.001 4.446 0.839 1.00 0.55 C ATOM 309 O THR A 19 3.024 3.297 0.392 1.00 0.62 O ATOM 310 CB THR A 19 3.226 6.256 -0.895 1.00 0.59 C ATOM 311 OG1 THR A 19 2.577 7.332 -1.552 1.00 0.59 O ATOM 312 CG2 THR A 19 3.777 5.333 -1.963 1.00 0.73 C ATOM 0 H THR A 19 2.057 7.464 0.920 1.00 0.42 H new ATOM 0 HA THR A 19 1.463 5.111 -0.496 1.00 0.50 H new ATOM 0 HB THR A 19 4.054 6.610 -0.281 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.475 8.082 -0.929 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.444 5.893 -2.619 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.330 4.520 -1.492 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.954 4.921 -2.548 1.00 0.73 H new ATOM 320 N LEU A 20 3.570 4.792 2.002 1.00 0.54 N ATOM 321 CA LEU A 20 4.268 3.814 2.833 1.00 0.63 C ATOM 322 C LEU A 20 3.302 2.702 3.244 1.00 0.62 C ATOM 323 O LEU A 20 3.690 1.538 3.353 1.00 0.71 O ATOM 324 CB LEU A 20 4.861 4.490 4.074 1.00 0.64 C ATOM 325 CG LEU A 20 5.988 3.715 4.760 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.324 4.412 4.547 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.699 3.556 6.245 1.00 0.87 C ATOM 0 H LEU A 20 3.558 5.738 2.383 1.00 0.54 H new ATOM 0 HA LEU A 20 5.085 3.380 2.257 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.238 5.472 3.788 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.061 4.653 4.797 1.00 0.64 H new ATOM 0 HG LEU A 20 6.044 2.723 4.312 1.00 0.72 H new ATOM 0 HD11 LEU A 20 8.113 3.846 5.042 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.536 4.473 3.480 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.281 5.417 4.966 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.511 3.002 6.716 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.615 4.540 6.707 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.764 3.012 6.377 1.00 0.87 H new ATOM 339 N HIS A 21 2.034 3.075 3.450 1.00 0.53 N ATOM 340 CA HIS A 21 0.992 2.134 3.821 1.00 0.53 C ATOM 341 C HIS A 21 0.732 1.145 2.699 1.00 0.54 C ATOM 342 O HIS A 21 0.698 -0.061 2.916 1.00 0.60 O ATOM 343 CB HIS A 21 -0.309 2.902 4.151 1.00 0.47 C ATOM 344 CG HIS A 21 -1.460 2.659 3.202 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.215 3.659 2.637 1.00 1.02 N ATOM 346 CD2 HIS A 21 -1.991 1.497 2.738 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.161 3.083 1.882 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.065 1.775 1.909 1.00 0.47 N ATOM 0 H HIS A 21 1.710 4.038 3.362 1.00 0.53 H new ATOM 0 HA HIS A 21 1.324 1.580 4.699 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.626 2.631 5.158 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.088 3.969 4.163 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.079 4.661 2.769 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.630 0.508 2.979 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.908 3.627 1.322 1.00 0.88 H new ATOM 356 N ILE A 22 0.508 1.687 1.509 1.00 0.51 N ATOM 357 CA ILE A 22 0.184 0.889 0.328 1.00 0.54 C ATOM 358 C ILE A 22 1.220 -0.203 0.040 1.00 0.63 C ATOM 359 O ILE A 22 0.950 -1.120 -0.738 1.00 0.70 O ATOM 360 CB ILE A 22 -0.035 1.783 -0.916 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.910 2.989 -0.552 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.706 0.996 -2.032 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.563 4.243 -1.310 1.00 0.51 C ATOM 0 H ILE A 22 0.545 2.691 1.333 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.752 0.380 0.556 1.00 0.54 H new ATOM 0 HB ILE A 22 0.940 2.129 -1.261 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.954 2.739 -0.741 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.817 3.184 0.516 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.851 1.643 -2.897 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.076 0.152 -2.312 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.673 0.629 -1.688 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.224 5.051 -0.998 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.471 4.519 -1.102 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.684 4.067 -2.379 1.00 0.51 H new ATOM 375 N LEU A 23 2.386 -0.137 0.692 1.00 0.65 N ATOM 376 CA LEU A 23 3.408 -1.162 0.513 1.00 0.75 C ATOM 377 C LEU A 23 2.823 -2.544 0.818 1.00 0.79 C ATOM 378 O LEU A 23 3.180 -3.529 0.170 1.00 0.86 O ATOM 379 CB LEU A 23 4.618 -0.891 1.416 1.00 0.84 C ATOM 380 CG LEU A 23 5.870 -0.378 0.696 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.388 -1.420 -0.286 1.00 0.85 C ATOM 382 CD2 LEU A 23 5.580 0.936 -0.017 1.00 1.27 C ATOM 0 H LEU A 23 2.639 0.608 1.340 1.00 0.65 H new ATOM 0 HA LEU A 23 3.743 -1.136 -0.524 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.330 -0.162 2.173 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.872 -1.812 1.941 1.00 0.84 H new ATOM 0 HG LEU A 23 6.644 -0.197 1.442 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.277 -1.037 -0.787 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.640 -2.334 0.252 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.618 -1.636 -1.027 1.00 0.85 H new ATOM 0 HD21 LEU A 23 6.482 1.283 -0.522 1.00 1.27 H new ATOM 0 HD22 LEU A 23 4.789 0.785 -0.751 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.262 1.682 0.711 1.00 1.27 H new ATOM 394 N LEU A 24 1.907 -2.606 1.802 1.00 0.77 N ATOM 395 CA LEU A 24 1.261 -3.872 2.175 1.00 0.85 C ATOM 396 C LEU A 24 0.595 -4.532 0.966 1.00 0.79 C ATOM 397 O LEU A 24 0.666 -5.751 0.802 1.00 0.83 O ATOM 398 CB LEU A 24 0.216 -3.668 3.284 1.00 0.91 C ATOM 399 CG LEU A 24 -0.717 -2.463 3.115 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.075 -2.883 2.569 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.879 -1.741 4.444 1.00 1.80 C ATOM 0 H LEU A 24 1.601 -1.800 2.347 1.00 0.77 H new ATOM 0 HA LEU A 24 2.047 -4.527 2.551 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.395 -4.569 3.351 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.739 -3.567 4.235 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.266 -1.784 2.392 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.711 -2.005 2.462 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.945 -3.358 1.597 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.542 -3.587 3.257 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.543 -0.886 4.315 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.305 -2.424 5.179 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.095 -1.395 4.791 1.00 1.80 H new