USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 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 135:sc= -0.996! USER MOD Set 1.2: A 8 CYS SG : rot -58:sc= -4.51! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.2! C(o=-17!,f=-21!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=-0.0069) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.971 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.392 9.102 -0.579 1.00 0.50 N ATOM 65 CA ALA A 4 -7.077 7.831 -0.358 1.00 0.42 C ATOM 66 C ALA A 4 -6.510 6.739 -1.265 1.00 0.41 C ATOM 67 O ALA A 4 -6.161 7.000 -2.418 1.00 0.55 O ATOM 68 CB ALA A 4 -8.576 7.987 -0.584 1.00 0.49 C ATOM 0 HA ALA A 4 -6.910 7.532 0.677 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.071 7.031 -0.415 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.973 8.729 0.109 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.758 8.314 -1.608 1.00 0.49 H new ATOM 74 N CYS A 5 -6.419 5.515 -0.739 1.00 0.36 N ATOM 75 CA CYS A 5 -5.891 4.386 -1.506 1.00 0.37 C ATOM 76 C CYS A 5 -6.851 3.978 -2.622 1.00 0.45 C ATOM 77 O CYS A 5 -8.063 3.911 -2.416 1.00 0.50 O ATOM 78 CB CYS A 5 -5.634 3.181 -0.596 1.00 0.38 C ATOM 79 SG CYS A 5 -4.543 1.930 -1.314 1.00 0.40 S ATOM 0 H CYS A 5 -6.703 5.282 0.212 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.950 4.710 -1.950 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.199 3.533 0.340 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.588 2.716 -0.349 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.667 1.558 -0.428 1.00 0.40 H new ATOM 85 N PRO A 6 -6.315 3.687 -3.824 1.00 0.49 N ATOM 86 CA PRO A 6 -7.130 3.270 -4.972 1.00 0.59 C ATOM 87 C PRO A 6 -7.673 1.845 -4.823 1.00 0.60 C ATOM 88 O PRO A 6 -8.621 1.462 -5.512 1.00 0.67 O ATOM 89 CB PRO A 6 -6.149 3.348 -6.143 1.00 0.63 C ATOM 90 CG PRO A 6 -4.811 3.124 -5.529 1.00 0.56 C ATOM 91 CD PRO A 6 -4.876 3.734 -4.156 1.00 0.48 C ATOM 0 HA PRO A 6 -8.015 3.895 -5.091 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.371 2.592 -6.897 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.200 4.317 -6.639 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.581 2.060 -5.472 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -4.026 3.589 -6.125 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.280 3.170 -3.438 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.497 4.756 -4.153 1.00 0.48 H new ATOM 99 N GLU A 7 -7.066 1.061 -3.924 1.00 0.56 N ATOM 100 CA GLU A 7 -7.488 -0.318 -3.693 1.00 0.62 C ATOM 101 C GLU A 7 -8.294 -0.448 -2.401 1.00 0.64 C ATOM 102 O GLU A 7 -9.381 -1.028 -2.401 1.00 0.74 O ATOM 103 CB GLU A 7 -6.267 -1.240 -3.643 1.00 0.64 C ATOM 104 CG GLU A 7 -6.620 -2.719 -3.603 1.00 1.05 C ATOM 105 CD GLU A 7 -6.134 -3.401 -2.337 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.723 -3.151 -1.264 1.00 2.44 O ATOM 107 OE2 GLU A 7 -5.164 -4.183 -2.419 1.00 1.92 O ATOM 0 H GLU A 7 -6.281 1.362 -3.346 1.00 0.56 H new ATOM 0 HA GLU A 7 -8.132 -0.614 -4.522 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.642 -1.048 -4.515 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.672 -0.993 -2.764 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -7.701 -2.833 -3.680 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.184 -3.216 -4.469 1.00 1.05 H new ATOM 114 N CYS A 8 -7.757 0.086 -1.300 1.00 0.56 N ATOM 115 CA CYS A 8 -8.432 0.016 -0.004 1.00 0.60 C ATOM 116 C CYS A 8 -9.028 1.369 0.388 1.00 0.55 C ATOM 117 O CYS A 8 -8.777 2.383 -0.263 1.00 0.52 O ATOM 118 CB CYS A 8 -7.457 -0.467 1.071 1.00 0.62 C ATOM 119 SG CYS A 8 -6.145 0.708 1.466 1.00 0.51 S ATOM 0 H CYS A 8 -6.859 0.570 -1.282 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.252 -0.697 -0.089 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.017 -0.688 1.980 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.004 -1.402 0.741 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.465 0.976 0.391 1.00 0.51 H new ATOM 125 N PRO A 9 -9.845 1.393 1.458 1.00 0.60 N ATOM 126 CA PRO A 9 -10.500 2.607 1.938 1.00 0.60 C ATOM 127 C PRO A 9 -9.676 3.389 2.972 1.00 0.53 C ATOM 128 O PRO A 9 -10.234 3.953 3.916 1.00 0.61 O ATOM 129 CB PRO A 9 -11.775 2.049 2.569 1.00 0.71 C ATOM 130 CG PRO A 9 -11.387 0.706 3.099 1.00 0.74 C ATOM 131 CD PRO A 9 -10.216 0.223 2.274 1.00 0.69 C ATOM 0 HA PRO A 9 -10.659 3.332 1.139 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.138 2.698 3.366 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.576 1.967 1.834 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.115 0.772 4.152 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.222 0.008 3.028 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.389 -0.100 2.906 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.492 -0.627 1.650 1.00 0.69 H new ATOM 139 N LYS A 10 -8.353 3.443 2.783 1.00 0.45 N ATOM 140 CA LYS A 10 -7.485 4.179 3.700 1.00 0.40 C ATOM 141 C LYS A 10 -7.394 5.645 3.282 1.00 0.36 C ATOM 142 O LYS A 10 -7.552 5.976 2.107 1.00 0.45 O ATOM 143 CB LYS A 10 -6.082 3.566 3.749 1.00 0.42 C ATOM 144 CG LYS A 10 -6.063 2.093 4.129 1.00 0.59 C ATOM 145 CD LYS A 10 -5.904 1.904 5.631 1.00 0.95 C ATOM 146 CE LYS A 10 -5.212 0.587 5.955 1.00 1.27 C ATOM 147 NZ LYS A 10 -6.086 -0.588 5.679 1.00 2.02 N ATOM 0 H LYS A 10 -7.866 2.989 2.010 1.00 0.45 H new ATOM 0 HA LYS A 10 -7.922 4.115 4.696 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.610 3.685 2.774 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.478 4.123 4.465 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -6.987 1.619 3.798 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.245 1.593 3.610 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.327 2.731 6.044 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.884 1.929 6.108 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.298 0.504 5.367 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.918 0.581 7.005 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -5.575 -1.463 5.914 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.947 -0.524 6.258 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -6.346 -0.598 4.672 1.00 2.02 H new ATOM 161 N ARG A 11 -7.142 6.513 4.256 1.00 0.35 N ATOM 162 CA ARG A 11 -7.032 7.945 4.010 1.00 0.36 C ATOM 163 C ARG A 11 -5.928 8.555 4.867 1.00 0.40 C ATOM 164 O ARG A 11 -5.830 8.266 6.063 1.00 0.48 O ATOM 165 CB ARG A 11 -8.358 8.641 4.309 1.00 0.44 C ATOM 166 CG ARG A 11 -9.572 7.964 3.685 1.00 0.53 C ATOM 167 CD ARG A 11 -10.870 8.466 4.298 1.00 1.11 C ATOM 168 NE ARG A 11 -11.224 7.731 5.514 1.00 1.71 N ATOM 169 CZ ARG A 11 -10.942 8.143 6.753 1.00 2.28 C ATOM 170 NH1 ARG A 11 -10.313 9.299 6.961 1.00 2.70 N ATOM 171 NH2 ARG A 11 -11.295 7.397 7.793 1.00 2.89 N ATOM 0 H ARG A 11 -7.009 6.246 5.231 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.783 8.089 2.959 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.496 8.686 5.389 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.305 9.669 3.951 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.581 8.149 2.611 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.498 6.885 3.822 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.774 9.527 4.531 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -11.675 8.371 3.570 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.719 6.845 5.408 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.041 9.881 6.169 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -10.104 9.602 7.912 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -11.780 6.512 7.645 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -11.081 7.709 8.740 1.00 2.89 H new ATOM 185 N PHE A 12 -5.089 9.385 4.250 1.00 0.44 N ATOM 186 CA PHE A 12 -3.976 10.017 4.960 1.00 0.53 C ATOM 187 C PHE A 12 -3.769 11.455 4.498 1.00 0.62 C ATOM 188 O PHE A 12 -3.906 11.763 3.312 1.00 0.66 O ATOM 189 CB PHE A 12 -2.676 9.233 4.742 1.00 0.56 C ATOM 190 CG PHE A 12 -2.806 7.735 4.859 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.657 7.032 4.023 1.00 1.24 C ATOM 192 CD2 PHE A 12 -2.059 7.028 5.789 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.764 5.666 4.106 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.166 5.652 5.880 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.020 4.972 5.034 1.00 0.47 C ATOM 0 H PHE A 12 -5.157 9.636 3.264 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.230 10.017 6.020 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.287 9.472 3.752 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.937 9.576 5.466 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.246 7.567 3.293 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.387 7.557 6.449 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.432 5.135 3.443 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.583 5.111 6.611 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.104 3.897 5.100 1.00 0.47 H new ATOM 205 N MET A 13 -3.410 12.328 5.440 1.00 0.69 N ATOM 206 CA MET A 13 -3.151 13.731 5.128 1.00 0.79 C ATOM 207 C MET A 13 -1.743 13.908 4.545 1.00 0.70 C ATOM 208 O MET A 13 -1.430 14.949 3.967 1.00 0.76 O ATOM 209 CB MET A 13 -3.323 14.605 6.377 1.00 0.91 C ATOM 210 CG MET A 13 -2.319 14.312 7.484 1.00 1.48 C ATOM 211 SD MET A 13 -2.151 15.681 8.648 1.00 1.96 S ATOM 212 CE MET A 13 -3.588 15.424 9.685 1.00 3.12 C ATOM 0 H MET A 13 -3.292 12.087 6.424 1.00 0.69 H new ATOM 0 HA MET A 13 -3.877 14.049 4.380 1.00 0.79 H new ATOM 0 HB2 MET A 13 -3.235 15.653 6.089 1.00 0.91 H new ATOM 0 HB3 MET A 13 -4.331 14.466 6.769 1.00 0.91 H new ATOM 0 HG2 MET A 13 -2.629 13.417 8.023 1.00 1.48 H new ATOM 0 HG3 MET A 13 -1.347 14.096 7.040 1.00 1.48 H new ATOM 0 HE1 MET A 13 -3.623 16.194 10.456 1.00 3.12 H new ATOM 0 HE2 MET A 13 -4.490 15.478 9.076 1.00 3.12 H new ATOM 0 HE3 MET A 13 -3.526 14.443 10.155 1.00 3.12 H new ATOM 222 N ARG A 14 -0.900 12.876 4.695 1.00 0.58 N ATOM 223 CA ARG A 14 0.467 12.908 4.181 1.00 0.52 C ATOM 224 C ARG A 14 0.556 12.154 2.856 1.00 0.48 C ATOM 225 O ARG A 14 -0.277 11.291 2.567 1.00 0.48 O ATOM 226 CB ARG A 14 1.435 12.284 5.195 1.00 0.51 C ATOM 227 CG ARG A 14 1.267 12.809 6.614 1.00 0.65 C ATOM 228 CD ARG A 14 0.312 11.941 7.423 1.00 1.57 C ATOM 229 NE ARG A 14 0.962 11.343 8.588 1.00 2.36 N ATOM 230 CZ ARG A 14 1.251 12.009 9.710 1.00 3.31 C ATOM 231 NH1 ARG A 14 0.948 13.300 9.828 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.844 11.381 10.719 1.00 4.38 N ATOM 0 H ARG A 14 -1.147 12.008 5.171 1.00 0.58 H new ATOM 0 HA ARG A 14 0.745 13.949 4.017 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.294 11.203 5.199 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.458 12.471 4.868 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.238 12.841 7.108 1.00 0.65 H new ATOM 0 HG3 ARG A 14 0.892 13.832 6.582 1.00 0.65 H new ATOM 0 HD2 ARG A 14 -0.535 12.544 7.751 1.00 1.57 H new ATOM 0 HD3 ARG A 14 -0.087 11.151 6.786 1.00 1.57 H new ATOM 0 HE ARG A 14 1.211 10.355 8.542 1.00 2.36 H new ATOM 0 HH11 ARG A 14 0.491 13.789 9.058 1.00 3.59 H new ATOM 0 HH12 ARG A 14 1.172 13.800 10.688 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.078 10.392 10.637 1.00 4.38 H new ATOM 0 HH22 ARG A 14 2.065 11.888 11.576 1.00 4.38 H new ATOM 246 N SER A 15 1.567 12.483 2.056 1.00 0.50 N ATOM 247 CA SER A 15 1.762 11.834 0.761 1.00 0.55 C ATOM 248 C SER A 15 2.748 10.669 0.868 1.00 0.51 C ATOM 249 O SER A 15 2.457 9.560 0.421 1.00 0.54 O ATOM 250 CB SER A 15 2.232 12.853 -0.275 1.00 0.66 C ATOM 251 OG SER A 15 3.216 12.312 -1.144 1.00 0.69 O ATOM 0 H SER A 15 2.263 13.194 2.281 1.00 0.50 H new ATOM 0 HA SER A 15 0.805 11.425 0.437 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.379 13.194 -0.861 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.639 13.727 0.234 1.00 0.66 H new ATOM 0 HG SER A 15 3.490 12.994 -1.793 1.00 0.69 H new ATOM 257 N ASP A 16 3.914 10.931 1.463 1.00 0.49 N ATOM 258 CA ASP A 16 4.944 9.906 1.627 1.00 0.53 C ATOM 259 C ASP A 16 4.492 8.815 2.596 1.00 0.48 C ATOM 260 O ASP A 16 4.604 7.626 2.294 1.00 0.52 O ATOM 261 CB ASP A 16 6.249 10.536 2.115 1.00 0.59 C ATOM 262 CG ASP A 16 7.325 9.507 2.406 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.997 9.063 1.451 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.494 9.143 3.590 1.00 1.14 O ATOM 0 H ASP A 16 4.167 11.845 1.839 1.00 0.49 H new ATOM 0 HA ASP A 16 5.114 9.445 0.654 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.614 11.234 1.362 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.053 11.115 3.017 1.00 0.59 H new ATOM 269 N HIS A 17 3.979 9.226 3.757 1.00 0.44 N ATOM 270 CA HIS A 17 3.507 8.279 4.766 1.00 0.44 C ATOM 271 C HIS A 17 2.379 7.413 4.216 1.00 0.38 C ATOM 272 O HIS A 17 2.351 6.203 4.445 1.00 0.42 O ATOM 273 CB HIS A 17 3.031 9.014 6.017 1.00 0.48 C ATOM 274 CG HIS A 17 4.140 9.512 6.887 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.970 9.801 8.222 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.436 9.790 6.606 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.107 10.238 8.724 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.014 10.240 7.766 1.00 0.76 N ATOM 0 H HIS A 17 3.880 10.206 4.021 1.00 0.44 H new ATOM 0 HA HIS A 17 4.345 7.634 5.032 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.411 9.859 5.716 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.397 8.346 6.600 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.923 9.678 5.648 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.269 10.543 9.747 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.987 10.529 7.871 1.00 0.76 H new ATOM 287 N LEU A 18 1.455 8.035 3.481 1.00 0.35 N ATOM 288 CA LEU A 18 0.338 7.312 2.888 1.00 0.35 C ATOM 289 C LEU A 18 0.843 6.240 1.937 1.00 0.37 C ATOM 290 O LEU A 18 0.383 5.099 1.974 1.00 0.39 O ATOM 291 CB LEU A 18 -0.576 8.272 2.138 1.00 0.44 C ATOM 292 CG LEU A 18 -1.887 7.670 1.644 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.929 8.757 1.474 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.683 6.918 0.342 1.00 0.85 C ATOM 0 H LEU A 18 1.462 9.036 3.285 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.225 6.837 3.691 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.805 9.114 2.791 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.033 8.671 1.281 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.241 6.958 2.390 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.861 8.316 1.121 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.101 9.250 2.431 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.576 9.489 0.747 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.633 6.498 0.011 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.304 7.602 -0.418 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -0.965 6.113 0.496 1.00 0.85 H new ATOM 306 N THR A 19 1.798 6.616 1.086 1.00 0.42 N ATOM 307 CA THR A 19 2.367 5.683 0.130 1.00 0.50 C ATOM 308 C THR A 19 3.048 4.524 0.856 1.00 0.55 C ATOM 309 O THR A 19 3.046 3.391 0.367 1.00 0.62 O ATOM 310 CB THR A 19 3.360 6.391 -0.798 1.00 0.59 C ATOM 311 OG1 THR A 19 2.736 7.471 -1.470 1.00 0.59 O ATOM 312 CG2 THR A 19 3.954 5.480 -1.853 1.00 0.73 C ATOM 0 H THR A 19 2.188 7.557 1.044 1.00 0.42 H new ATOM 0 HA THR A 19 1.557 5.284 -0.480 1.00 0.50 H new ATOM 0 HB THR A 19 4.162 6.738 -0.147 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.618 8.219 -0.848 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.648 6.047 -2.474 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.486 4.661 -1.369 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.156 5.076 -2.476 1.00 0.73 H new ATOM 320 N LEU A 20 3.611 4.807 2.040 1.00 0.54 N ATOM 321 CA LEU A 20 4.267 3.778 2.841 1.00 0.63 C ATOM 322 C LEU A 20 3.272 2.671 3.186 1.00 0.62 C ATOM 323 O LEU A 20 3.625 1.492 3.213 1.00 0.71 O ATOM 324 CB LEU A 20 4.848 4.388 4.120 1.00 0.64 C ATOM 325 CG LEU A 20 5.831 3.494 4.879 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.248 3.695 4.364 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.759 3.774 6.374 1.00 0.87 C ATOM 0 H LEU A 20 3.622 5.738 2.458 1.00 0.54 H new ATOM 0 HA LEU A 20 5.084 3.349 2.261 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.353 5.319 3.863 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.025 4.645 4.787 1.00 0.64 H new ATOM 0 HG LEU A 20 5.552 2.454 4.709 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.931 3.050 4.917 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.289 3.443 3.304 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.541 4.736 4.501 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.464 3.130 6.899 1.00 0.87 H new ATOM 0 HD22 LEU A 20 6.012 4.818 6.561 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.749 3.575 6.733 1.00 0.87 H new ATOM 339 N HIS A 21 2.021 3.068 3.432 1.00 0.53 N ATOM 340 CA HIS A 21 0.952 2.136 3.755 1.00 0.53 C ATOM 341 C HIS A 21 0.679 1.189 2.594 1.00 0.54 C ATOM 342 O HIS A 21 0.582 -0.021 2.771 1.00 0.60 O ATOM 343 CB HIS A 21 -0.330 2.922 4.097 1.00 0.47 C ATOM 344 CG HIS A 21 -1.456 2.779 3.103 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.128 3.841 2.550 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.032 1.667 2.578 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.074 3.348 1.741 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.055 2.036 1.723 1.00 0.47 N ATOM 0 H HIS A 21 1.727 4.044 3.412 1.00 0.53 H new ATOM 0 HA HIS A 21 1.262 1.541 4.614 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.686 2.597 5.075 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.077 3.978 4.185 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.940 4.828 2.724 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.737 0.651 2.795 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.766 3.954 1.175 1.00 0.88 H new ATOM 356 N ILE A 22 0.512 1.771 1.414 1.00 0.51 N ATOM 357 CA ILE A 22 0.186 1.012 0.207 1.00 0.54 C ATOM 358 C ILE A 22 1.186 -0.115 -0.073 1.00 0.63 C ATOM 359 O ILE A 22 0.882 -1.036 -0.833 1.00 0.70 O ATOM 360 CB ILE A 22 0.036 1.939 -1.021 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.803 3.170 -0.658 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.633 1.200 -2.168 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.404 4.418 -1.399 1.00 0.51 C ATOM 0 H ILE A 22 0.597 2.776 1.263 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.777 0.538 0.395 1.00 0.54 H new ATOM 0 HB ILE A 22 1.032 2.256 -1.330 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.852 2.956 -0.864 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.719 3.352 0.413 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.730 1.868 -3.024 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.028 0.338 -2.448 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.622 0.863 -1.856 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.042 5.245 -1.089 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.635 4.658 -1.174 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.515 4.256 -2.471 1.00 0.51 H new ATOM 375 N LEU A 23 2.358 -0.071 0.570 1.00 0.65 N ATOM 376 CA LEU A 23 3.356 -1.126 0.405 1.00 0.75 C ATOM 377 C LEU A 23 2.765 -2.488 0.794 1.00 0.79 C ATOM 378 O LEU A 23 3.189 -3.524 0.278 1.00 0.86 O ATOM 379 CB LEU A 23 4.596 -0.831 1.253 1.00 0.84 C ATOM 380 CG LEU A 23 5.607 0.123 0.611 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.498 0.753 1.672 1.00 0.85 C ATOM 382 CD2 LEU A 23 6.446 -0.609 -0.427 1.00 1.27 C ATOM 0 H LEU A 23 2.635 0.679 1.204 1.00 0.65 H new ATOM 0 HA LEU A 23 3.650 -1.157 -0.644 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.275 -0.409 2.205 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.098 -1.773 1.475 1.00 0.84 H new ATOM 0 HG LEU A 23 5.057 0.919 0.109 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.210 1.428 1.196 1.00 0.85 H new ATOM 0 HD12 LEU A 23 5.884 1.313 2.377 1.00 0.85 H new ATOM 0 HD13 LEU A 23 7.040 -0.029 2.204 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.159 0.084 -0.873 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.985 -1.426 0.052 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.795 -1.010 -1.204 1.00 1.27 H new ATOM 394 N LEU A 24 1.768 -2.474 1.695 1.00 0.77 N ATOM 395 CA LEU A 24 1.101 -3.704 2.139 1.00 0.85 C ATOM 396 C LEU A 24 0.551 -4.488 0.946 1.00 0.79 C ATOM 397 O LEU A 24 0.702 -5.709 0.868 1.00 0.83 O ATOM 398 CB LEU A 24 -0.061 -3.389 3.097 1.00 0.91 C ATOM 399 CG LEU A 24 0.252 -2.426 4.248 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.924 -1.482 4.487 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.582 -3.201 5.516 1.00 1.80 C ATOM 0 H LEU A 24 1.408 -1.624 2.128 1.00 0.77 H new ATOM 0 HA LEU A 24 1.848 -4.304 2.659 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.882 -2.971 2.514 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.418 -4.327 3.523 1.00 0.91 H new ATOM 0 HG LEU A 24 1.122 -1.830 3.974 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.686 -0.805 5.307 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.116 -0.904 3.583 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.811 -2.063 4.742 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.802 -2.502 6.323 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.270 -3.821 5.795 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.451 -3.835 5.339 1.00 1.80 H new