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 146:sc= -1.73! USER MOD Set 1.2: A 8 CYS SG : rot -56:sc= -3.23! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -9.54! C(o=-14!,f=-19!) 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=-0.0046) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA A 4 -6.566 9.039 -1.032 1.00 0.50 N ATOM 65 CA ALA A 4 -7.398 7.839 -0.998 1.00 0.42 C ATOM 66 C ALA A 4 -6.717 6.688 -1.739 1.00 0.41 C ATOM 67 O ALA A 4 -6.327 6.832 -2.899 1.00 0.55 O ATOM 68 CB ALA A 4 -8.766 8.124 -1.603 1.00 0.49 C ATOM 0 HA ALA A 4 -7.532 7.545 0.043 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.374 7.220 -1.570 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.258 8.913 -1.034 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.647 8.443 -2.638 1.00 0.49 H new ATOM 74 N CYS A 5 -6.572 5.549 -1.060 1.00 0.36 N ATOM 75 CA CYS A 5 -5.931 4.376 -1.653 1.00 0.37 C ATOM 76 C CYS A 5 -6.805 3.759 -2.745 1.00 0.45 C ATOM 77 O CYS A 5 -8.017 3.617 -2.576 1.00 0.50 O ATOM 78 CB CYS A 5 -5.629 3.325 -0.581 1.00 0.38 C ATOM 79 SG CYS A 5 -4.475 2.038 -1.110 1.00 0.40 S ATOM 0 H CYS A 5 -6.890 5.415 -0.100 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.995 4.707 -2.103 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.221 3.825 0.297 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.564 2.856 -0.275 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.744 1.669 -0.100 1.00 0.40 H new ATOM 85 N PRO A 6 -6.194 3.375 -3.883 1.00 0.49 N ATOM 86 CA PRO A 6 -6.919 2.759 -5.001 1.00 0.59 C ATOM 87 C PRO A 6 -7.356 1.321 -4.701 1.00 0.60 C ATOM 88 O PRO A 6 -8.244 0.786 -5.368 1.00 0.67 O ATOM 89 CB PRO A 6 -5.894 2.782 -6.138 1.00 0.63 C ATOM 90 CG PRO A 6 -4.570 2.756 -5.457 1.00 0.56 C ATOM 91 CD PRO A 6 -4.751 3.505 -4.164 1.00 0.48 C ATOM 0 HA PRO A 6 -7.844 3.289 -5.227 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.016 1.923 -6.798 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.005 3.675 -6.753 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.247 1.732 -5.272 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.804 3.225 -6.075 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.147 3.075 -3.365 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.455 4.549 -4.261 1.00 0.48 H new ATOM 99 N GLU A 7 -6.722 0.696 -3.702 1.00 0.56 N ATOM 100 CA GLU A 7 -7.036 -0.674 -3.321 1.00 0.62 C ATOM 101 C GLU A 7 -7.950 -0.723 -2.094 1.00 0.64 C ATOM 102 O GLU A 7 -8.907 -1.499 -2.061 1.00 0.74 O ATOM 103 CB GLU A 7 -5.743 -1.435 -3.029 1.00 0.64 C ATOM 104 CG GLU A 7 -5.102 -2.051 -4.262 1.00 1.05 C ATOM 105 CD GLU A 7 -4.213 -1.072 -5.006 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.082 -0.823 -4.537 1.00 1.92 O ATOM 107 OE2 GLU A 7 -4.650 -0.551 -6.054 1.00 2.44 O ATOM 0 H GLU A 7 -5.985 1.126 -3.143 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.564 -1.141 -4.152 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.030 -0.756 -2.561 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.952 -2.224 -2.307 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.513 -2.919 -3.966 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.883 -2.410 -4.933 1.00 1.05 H new ATOM 114 N CYS A 8 -7.640 0.094 -1.083 1.00 0.56 N ATOM 115 CA CYS A 8 -8.427 0.123 0.150 1.00 0.60 C ATOM 116 C CYS A 8 -8.982 1.520 0.435 1.00 0.55 C ATOM 117 O CYS A 8 -8.629 2.492 -0.231 1.00 0.52 O ATOM 118 CB CYS A 8 -7.568 -0.346 1.323 1.00 0.62 C ATOM 119 SG CYS A 8 -6.273 0.820 1.798 1.00 0.51 S ATOM 0 H CYS A 8 -6.852 0.742 -1.095 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.274 -0.551 0.022 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.213 -0.527 2.183 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.107 -1.299 1.064 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.520 1.075 0.769 1.00 0.51 H new ATOM 125 N PRO A 9 -9.879 1.628 1.431 1.00 0.60 N ATOM 126 CA PRO A 9 -10.506 2.890 1.813 1.00 0.60 C ATOM 127 C PRO A 9 -9.746 3.649 2.911 1.00 0.53 C ATOM 128 O PRO A 9 -10.363 4.252 3.792 1.00 0.61 O ATOM 129 CB PRO A 9 -11.867 2.417 2.323 1.00 0.71 C ATOM 130 CG PRO A 9 -11.598 1.080 2.940 1.00 0.74 C ATOM 131 CD PRO A 9 -10.373 0.513 2.257 1.00 0.69 C ATOM 0 HA PRO A 9 -10.541 3.602 0.989 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.281 3.114 3.052 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.589 2.340 1.510 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.430 1.178 4.013 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.453 0.417 2.810 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.625 0.191 2.981 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.622 -0.356 1.648 1.00 0.69 H new ATOM 139 N LYS A 10 -8.409 3.631 2.855 1.00 0.45 N ATOM 140 CA LYS A 10 -7.597 4.332 3.849 1.00 0.40 C ATOM 141 C LYS A 10 -7.471 5.815 3.495 1.00 0.36 C ATOM 142 O LYS A 10 -7.704 6.215 2.352 1.00 0.45 O ATOM 143 CB LYS A 10 -6.206 3.694 3.980 1.00 0.42 C ATOM 144 CG LYS A 10 -6.237 2.252 4.465 1.00 0.59 C ATOM 145 CD LYS A 10 -6.266 2.173 5.985 1.00 0.95 C ATOM 146 CE LYS A 10 -4.883 2.385 6.584 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.761 1.770 7.935 1.00 2.02 N ATOM 0 H LYS A 10 -7.873 3.143 2.138 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.101 4.245 4.811 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.706 3.732 3.012 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.607 4.288 4.671 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.114 1.749 4.057 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.362 1.722 4.089 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.951 2.925 6.376 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.651 1.201 6.292 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.131 1.957 5.921 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.677 3.453 6.652 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.804 1.937 8.307 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.461 2.196 8.575 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.932 0.746 7.867 1.00 2.02 H new ATOM 161 N ARG A 11 -7.109 6.624 4.489 1.00 0.35 N ATOM 162 CA ARG A 11 -6.958 8.069 4.297 1.00 0.36 C ATOM 163 C ARG A 11 -5.816 8.618 5.152 1.00 0.40 C ATOM 164 O ARG A 11 -5.712 8.304 6.340 1.00 0.48 O ATOM 165 CB ARG A 11 -8.274 8.794 4.621 1.00 0.44 C ATOM 166 CG ARG A 11 -8.557 8.964 6.111 1.00 0.53 C ATOM 167 CD ARG A 11 -8.813 7.631 6.805 1.00 1.11 C ATOM 168 NE ARG A 11 -9.865 6.855 6.145 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.173 7.076 6.305 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.604 8.052 7.101 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.054 6.316 5.663 1.00 2.89 N ATOM 0 H ARG A 11 -6.914 6.305 5.438 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.712 8.249 3.251 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.255 9.779 4.154 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.098 8.242 4.169 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -7.711 9.462 6.585 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.423 9.612 6.243 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -7.891 7.049 6.821 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.094 7.812 7.842 1.00 1.11 H new ATOM 0 HE ARG A 11 -9.581 6.098 5.524 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.933 8.640 7.596 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.605 8.212 7.216 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -11.731 5.567 5.051 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.053 6.482 5.783 1.00 2.89 H new ATOM 185 N PHE A 12 -4.946 9.419 4.533 1.00 0.44 N ATOM 186 CA PHE A 12 -3.796 9.990 5.234 1.00 0.53 C ATOM 187 C PHE A 12 -3.583 11.451 4.850 1.00 0.62 C ATOM 188 O PHE A 12 -3.813 11.842 3.703 1.00 0.66 O ATOM 189 CB PHE A 12 -2.529 9.188 4.924 1.00 0.56 C ATOM 190 CG PHE A 12 -2.690 7.693 5.042 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.594 7.018 4.239 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.930 6.963 5.942 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.738 5.656 4.324 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.074 5.590 6.034 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.982 4.938 5.220 1.00 0.47 C ATOM 0 H PHE A 12 -5.016 9.686 3.551 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.003 9.940 6.303 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.202 9.427 3.912 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.736 9.510 5.599 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.196 7.573 3.534 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.219 7.470 6.577 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.446 5.148 3.686 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.479 5.029 6.740 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.097 3.866 5.288 1.00 0.47 H new ATOM 205 N MET A 13 -3.132 12.251 5.817 1.00 0.69 N ATOM 206 CA MET A 13 -2.873 13.673 5.589 1.00 0.79 C ATOM 207 C MET A 13 -1.572 13.880 4.806 1.00 0.70 C ATOM 208 O MET A 13 -1.405 14.897 4.130 1.00 0.76 O ATOM 209 CB MET A 13 -2.803 14.422 6.923 1.00 0.91 C ATOM 210 CG MET A 13 -4.162 14.854 7.452 1.00 1.48 C ATOM 211 SD MET A 13 -4.323 16.646 7.579 1.00 1.96 S ATOM 212 CE MET A 13 -4.738 17.070 5.888 1.00 3.12 C ATOM 0 H MET A 13 -2.938 11.937 6.768 1.00 0.69 H new ATOM 0 HA MET A 13 -3.697 14.072 4.997 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.321 13.784 7.663 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.173 15.303 6.803 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.942 14.469 6.795 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.323 14.408 8.434 1.00 1.48 H new ATOM 0 HE1 MET A 13 -4.870 18.149 5.805 1.00 3.12 H new ATOM 0 HE2 MET A 13 -3.934 16.751 5.225 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.663 16.569 5.604 1.00 3.12 H new ATOM 222 N ARG A 14 -0.655 12.911 4.902 1.00 0.58 N ATOM 223 CA ARG A 14 0.627 12.989 4.203 1.00 0.52 C ATOM 224 C ARG A 14 0.603 12.156 2.924 1.00 0.48 C ATOM 225 O ARG A 14 -0.210 11.239 2.782 1.00 0.48 O ATOM 226 CB ARG A 14 1.762 12.504 5.113 1.00 0.51 C ATOM 227 CG ARG A 14 2.070 13.447 6.267 1.00 0.65 C ATOM 228 CD ARG A 14 1.101 13.253 7.425 1.00 1.57 C ATOM 229 NE ARG A 14 1.787 12.882 8.663 1.00 2.36 N ATOM 230 CZ ARG A 14 1.176 12.354 9.727 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.138 12.138 9.715 1.00 3.59 N ATOM 232 NH2 ARG A 14 1.883 12.042 10.808 1.00 4.38 N ATOM 0 H ARG A 14 -0.779 12.065 5.458 1.00 0.58 H new ATOM 0 HA ARG A 14 0.800 14.032 3.937 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.499 11.526 5.516 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.663 12.371 4.515 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.090 13.278 6.613 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.019 14.478 5.918 1.00 0.65 H new ATOM 0 HD2 ARG A 14 0.539 14.173 7.585 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.378 12.479 7.166 1.00 1.57 H new ATOM 0 HE ARG A 14 2.794 13.036 8.717 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.686 12.376 8.889 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -0.596 11.734 10.532 1.00 3.59 H new ATOM 0 HH21 ARG A 14 2.890 12.206 10.824 1.00 4.38 H new ATOM 0 HH22 ARG A 14 1.419 11.639 11.622 1.00 4.38 H new ATOM 246 N SER A 15 1.503 12.481 1.999 1.00 0.50 N ATOM 247 CA SER A 15 1.597 11.766 0.730 1.00 0.55 C ATOM 248 C SER A 15 2.593 10.610 0.824 1.00 0.51 C ATOM 249 O SER A 15 2.312 9.503 0.364 1.00 0.54 O ATOM 250 CB SER A 15 1.984 12.727 -0.392 1.00 0.66 C ATOM 251 OG SER A 15 2.918 12.147 -1.289 1.00 0.69 O ATOM 0 H SER A 15 2.179 13.237 2.106 1.00 0.50 H new ATOM 0 HA SER A 15 0.619 11.343 0.502 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.090 13.023 -0.941 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.409 13.634 0.038 1.00 0.66 H new ATOM 0 HG SER A 15 3.139 12.792 -1.993 1.00 0.69 H new ATOM 257 N ASP A 16 3.756 10.875 1.426 1.00 0.49 N ATOM 258 CA ASP A 16 4.793 9.856 1.583 1.00 0.53 C ATOM 259 C ASP A 16 4.361 8.789 2.585 1.00 0.48 C ATOM 260 O ASP A 16 4.496 7.593 2.322 1.00 0.52 O ATOM 261 CB ASP A 16 6.108 10.494 2.033 1.00 0.59 C ATOM 262 CG ASP A 16 7.322 9.740 1.522 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.721 8.748 2.167 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.873 10.143 0.476 1.00 1.14 O ATOM 0 H ASP A 16 4.001 11.787 1.812 1.00 0.49 H new ATOM 0 HA ASP A 16 4.945 9.380 0.614 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.148 11.524 1.680 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.138 10.529 3.122 1.00 0.59 H new ATOM 269 N HIS A 17 3.833 9.230 3.730 1.00 0.44 N ATOM 270 CA HIS A 17 3.371 8.310 4.768 1.00 0.44 C ATOM 271 C HIS A 17 2.280 7.393 4.227 1.00 0.38 C ATOM 272 O HIS A 17 2.319 6.179 4.436 1.00 0.42 O ATOM 273 CB HIS A 17 2.837 9.083 5.973 1.00 0.48 C ATOM 274 CG HIS A 17 3.903 9.689 6.832 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.635 10.307 8.035 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.245 9.779 6.657 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.762 10.750 8.561 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.753 10.443 7.746 1.00 0.76 N ATOM 0 H HIS A 17 3.716 10.217 3.960 1.00 0.44 H new ATOM 0 HA HIS A 17 4.221 7.704 5.082 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.177 9.875 5.619 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.232 8.412 6.583 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.809 9.399 5.818 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.857 11.275 9.500 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.737 10.663 7.900 1.00 0.76 H new ATOM 287 N LEU A 18 1.311 7.982 3.522 1.00 0.35 N ATOM 288 CA LEU A 18 0.216 7.220 2.938 1.00 0.35 C ATOM 289 C LEU A 18 0.751 6.149 1.999 1.00 0.37 C ATOM 290 O LEU A 18 0.335 4.992 2.063 1.00 0.39 O ATOM 291 CB LEU A 18 -0.719 8.148 2.172 1.00 0.44 C ATOM 292 CG LEU A 18 -2.038 7.520 1.735 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.099 8.590 1.599 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.871 6.759 0.433 1.00 0.85 C ATOM 0 H LEU A 18 1.267 8.985 3.344 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.335 6.739 3.746 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.936 9.015 2.796 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.198 8.514 1.287 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.354 6.808 2.498 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.038 8.133 1.287 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.239 9.088 2.559 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.785 9.321 0.854 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.826 6.321 0.143 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.533 7.442 -0.347 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.134 5.967 0.566 1.00 0.85 H new ATOM 306 N THR A 19 1.681 6.546 1.130 1.00 0.42 N ATOM 307 CA THR A 19 2.277 5.619 0.183 1.00 0.50 C ATOM 308 C THR A 19 2.991 4.485 0.917 1.00 0.55 C ATOM 309 O THR A 19 3.011 3.348 0.439 1.00 0.62 O ATOM 310 CB THR A 19 3.249 6.350 -0.752 1.00 0.59 C ATOM 311 OG1 THR A 19 2.589 7.392 -1.448 1.00 0.59 O ATOM 312 CG2 THR A 19 3.889 5.446 -1.785 1.00 0.73 C ATOM 0 H THR A 19 2.033 7.501 1.067 1.00 0.42 H new ATOM 0 HA THR A 19 1.478 5.189 -0.421 1.00 0.50 H new ATOM 0 HB THR A 19 4.031 6.740 -0.101 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.467 8.159 -0.850 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.564 6.030 -2.411 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.451 4.659 -1.282 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.114 4.998 -2.407 1.00 0.73 H new ATOM 320 N LEU A 20 3.555 4.793 2.094 1.00 0.54 N ATOM 321 CA LEU A 20 4.240 3.785 2.900 1.00 0.63 C ATOM 322 C LEU A 20 3.267 2.665 3.262 1.00 0.62 C ATOM 323 O LEU A 20 3.631 1.490 3.272 1.00 0.71 O ATOM 324 CB LEU A 20 4.821 4.416 4.168 1.00 0.64 C ATOM 325 CG LEU A 20 5.771 3.518 4.967 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.145 4.161 5.082 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.198 3.232 6.349 1.00 0.87 C ATOM 0 H LEU A 20 3.548 5.727 2.503 1.00 0.54 H new ATOM 0 HA LEU A 20 5.062 3.368 2.319 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.354 5.326 3.891 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.997 4.714 4.816 1.00 0.64 H new ATOM 0 HG LEU A 20 5.878 2.572 4.436 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.806 3.508 5.653 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.559 4.315 4.086 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.056 5.121 5.590 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.886 2.593 6.903 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.061 4.170 6.887 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.237 2.728 6.247 1.00 0.87 H new ATOM 339 N HIS A 21 2.018 3.048 3.537 1.00 0.53 N ATOM 340 CA HIS A 21 0.965 2.103 3.878 1.00 0.53 C ATOM 341 C HIS A 21 0.688 1.157 2.725 1.00 0.54 C ATOM 342 O HIS A 21 0.633 -0.054 2.906 1.00 0.60 O ATOM 343 CB HIS A 21 -0.324 2.876 4.243 1.00 0.47 C ATOM 344 CG HIS A 21 -1.476 2.694 3.283 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.196 3.733 2.742 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.041 1.562 2.789 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.157 3.208 1.970 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.102 1.897 1.966 1.00 0.47 N ATOM 0 H HIS A 21 1.714 4.022 3.528 1.00 0.53 H new ATOM 0 HA HIS A 21 1.294 1.511 4.732 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.647 2.564 5.236 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.087 3.938 4.304 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.028 4.727 2.900 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.713 0.556 3.005 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.884 3.789 1.422 1.00 0.88 H new ATOM 356 N ILE A 22 0.472 1.737 1.551 1.00 0.51 N ATOM 357 CA ILE A 22 0.138 0.974 0.351 1.00 0.54 C ATOM 358 C ILE A 22 1.170 -0.112 0.032 1.00 0.63 C ATOM 359 O ILE A 22 0.890 -1.009 -0.765 1.00 0.70 O ATOM 360 CB ILE A 22 -0.083 1.899 -0.868 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.940 3.105 -0.468 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.772 1.145 -1.995 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.581 4.373 -1.194 1.00 0.51 C ATOM 0 H ILE A 22 0.523 2.745 1.402 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.801 0.465 0.568 1.00 0.54 H new ATOM 0 HB ILE A 22 0.892 2.243 -1.214 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.988 2.873 -0.658 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.839 3.271 0.605 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.919 1.813 -2.844 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.153 0.301 -2.300 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.739 0.779 -1.650 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.230 5.181 -0.858 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.457 4.631 -0.985 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.709 4.227 -2.267 1.00 0.51 H new ATOM 375 N LEU A 23 2.341 -0.063 0.679 1.00 0.65 N ATOM 376 CA LEU A 23 3.362 -1.084 0.469 1.00 0.75 C ATOM 377 C LEU A 23 2.760 -2.477 0.692 1.00 0.79 C ATOM 378 O LEU A 23 3.136 -3.433 0.014 1.00 0.86 O ATOM 379 CB LEU A 23 4.566 -0.855 1.399 1.00 0.84 C ATOM 380 CG LEU A 23 4.552 -1.632 2.722 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.109 -3.037 2.527 1.00 0.85 C ATOM 382 CD2 LEU A 23 5.348 -0.888 3.787 1.00 1.27 C ATOM 0 H LEU A 23 2.599 0.666 1.344 1.00 0.65 H new ATOM 0 HA LEU A 23 3.718 -1.015 -0.559 1.00 0.75 H new ATOM 0 HB2 LEU A 23 5.474 -1.117 0.856 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.627 0.209 1.626 1.00 0.84 H new ATOM 0 HG LEU A 23 3.518 -1.716 3.058 1.00 0.96 H new ATOM 0 HD11 LEU A 23 5.090 -3.571 3.477 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.500 -3.572 1.798 1.00 0.85 H new ATOM 0 HD13 LEU A 23 6.136 -2.975 2.166 1.00 0.85 H new ATOM 0 HD21 LEU A 23 5.327 -1.454 4.718 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.380 -0.773 3.456 1.00 1.27 H new ATOM 0 HD23 LEU A 23 4.907 0.095 3.950 1.00 1.27 H new ATOM 394 N LEU A 24 1.811 -2.577 1.640 1.00 0.77 N ATOM 395 CA LEU A 24 1.149 -3.857 1.934 1.00 0.85 C ATOM 396 C LEU A 24 0.498 -4.443 0.678 1.00 0.79 C ATOM 397 O LEU A 24 0.581 -5.648 0.436 1.00 0.83 O ATOM 398 CB LEU A 24 0.092 -3.706 3.041 1.00 0.91 C ATOM 399 CG LEU A 24 -0.805 -2.466 2.950 1.00 1.22 C ATOM 400 CD1 LEU A 24 -2.173 -2.813 2.382 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.948 -1.824 4.322 1.00 1.80 C ATOM 0 H LEU A 24 1.489 -1.794 2.209 1.00 0.77 H new ATOM 0 HA LEU A 24 1.922 -4.541 2.285 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.544 -4.591 3.032 1.00 0.91 H new ATOM 0 HB3 LEU A 24 0.603 -3.690 4.004 1.00 0.91 H new ATOM 0 HG LEU A 24 -0.333 -1.756 2.271 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -2.785 -1.912 2.331 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -2.056 -3.230 1.382 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -2.659 -3.546 3.026 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -1.587 -0.944 4.247 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -1.394 -2.539 5.013 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.035 -1.529 4.690 1.00 1.80 H new