USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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 6 CYS SG : rot -133:sc= 0.787 USER MOD Set 1.2: A 9 CYS SG : rot 1:sc= 0.788 USER MOD Set 1.3: A 22 HIS : no HD1:sc= -0.208 X(o=1.4,f=1.1) USER MOD Single : A 5 CYS SG : rot 180:sc= -0.242 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 1.06 (180deg=1.06) USER MOD Single : A 10 GLN : amide:sc= -2.51! K(o=-2.5!,f=-0.091) USER MOD Single : A 11 TYR OH : rot 30:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.023) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00278 USER MOD Single : A 20 GLN : amide:sc= -0.2 K(o=-0.2,f=-0.85) USER MOD Single : A 24 MET CE :methyl -143:sc= -0.263 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 3 9.119 0.743 4.138 1.00 1.03 N ATOM 26 CA ASP A 3 8.400 0.087 3.056 1.00 0.69 C ATOM 27 C ASP A 3 7.042 -0.398 3.537 1.00 0.55 C ATOM 28 O ASP A 3 6.951 -1.317 4.351 1.00 0.78 O ATOM 29 CB ASP A 3 9.216 -1.091 2.506 1.00 1.09 C ATOM 30 CG ASP A 3 10.572 -0.671 1.974 1.00 1.57 C ATOM 31 OD1 ASP A 3 11.523 -0.558 2.773 1.00 2.06 O ATOM 32 OD2 ASP A 3 10.692 -0.446 0.750 1.00 2.14 O ATOM 0 HA ASP A 3 8.249 0.812 2.256 1.00 0.69 H new ATOM 0 HB2 ASP A 3 9.354 -1.831 3.295 1.00 1.09 H new ATOM 0 HB3 ASP A 3 8.653 -1.576 1.709 1.00 1.09 H new ATOM 37 N PHE A 4 5.991 0.229 3.039 1.00 0.35 N ATOM 38 CA PHE A 4 4.637 -0.119 3.432 1.00 0.29 C ATOM 39 C PHE A 4 4.026 -1.070 2.409 1.00 0.35 C ATOM 40 O PHE A 4 3.802 -0.698 1.260 1.00 0.74 O ATOM 41 CB PHE A 4 3.764 1.134 3.547 1.00 0.38 C ATOM 42 CG PHE A 4 4.347 2.222 4.402 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.448 2.072 5.775 1.00 0.56 C ATOM 44 CD2 PHE A 4 4.784 3.402 3.827 1.00 0.44 C ATOM 45 CE1 PHE A 4 4.978 3.083 6.559 1.00 0.63 C ATOM 46 CE2 PHE A 4 5.311 4.415 4.601 1.00 0.49 C ATOM 47 CZ PHE A 4 5.409 4.256 5.970 1.00 0.54 C ATOM 0 H PHE A 4 6.050 0.986 2.358 1.00 0.35 H new ATOM 0 HA PHE A 4 4.680 -0.607 4.406 1.00 0.29 H new ATOM 0 HB2 PHE A 4 3.586 1.531 2.547 1.00 0.38 H new ATOM 0 HB3 PHE A 4 2.794 0.850 3.954 1.00 0.38 H new ATOM 0 HD1 PHE A 4 4.110 1.157 6.239 1.00 0.56 H new ATOM 0 HD2 PHE A 4 4.712 3.532 2.757 1.00 0.44 H new ATOM 0 HE1 PHE A 4 5.054 2.955 7.629 1.00 0.63 H new ATOM 0 HE2 PHE A 4 5.646 5.331 4.138 1.00 0.49 H new ATOM 0 HZ PHE A 4 5.822 5.047 6.578 1.00 0.54 H new ATOM 57 N CYS A 5 3.758 -2.294 2.819 1.00 0.27 N ATOM 58 CA CYS A 5 3.191 -3.280 1.918 1.00 0.27 C ATOM 59 C CYS A 5 1.673 -3.278 2.027 1.00 0.23 C ATOM 60 O CYS A 5 1.123 -3.018 3.098 1.00 0.29 O ATOM 61 CB CYS A 5 3.741 -4.667 2.249 1.00 0.35 C ATOM 62 SG CYS A 5 5.548 -4.746 2.274 1.00 1.48 S ATOM 0 H CYS A 5 3.923 -2.630 3.768 1.00 0.27 H new ATOM 0 HA CYS A 5 3.469 -3.025 0.895 1.00 0.27 H new ATOM 0 HB2 CYS A 5 3.359 -4.977 3.222 1.00 0.35 H new ATOM 0 HB3 CYS A 5 3.365 -5.381 1.517 1.00 0.35 H new ATOM 0 HG CYS A 5 5.925 -5.956 2.565 1.00 1.48 H new ATOM 68 N CYS A 6 0.999 -3.543 0.920 1.00 0.22 N ATOM 69 CA CYS A 6 -0.447 -3.664 0.940 1.00 0.22 C ATOM 70 C CYS A 6 -0.820 -5.030 1.494 1.00 0.21 C ATOM 71 O CYS A 6 -0.564 -6.045 0.852 1.00 0.22 O ATOM 72 CB CYS A 6 -1.038 -3.485 -0.460 1.00 0.23 C ATOM 73 SG CYS A 6 -2.847 -3.556 -0.489 1.00 0.26 S ATOM 0 H CYS A 6 1.427 -3.677 0.004 1.00 0.22 H new ATOM 0 HA CYS A 6 -0.857 -2.879 1.575 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.713 -2.526 -0.864 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.640 -4.259 -1.116 1.00 0.23 H new ATOM 0 HG CYS A 6 -3.235 -4.345 -1.447 1.00 0.26 H new ATOM 78 N PRO A 7 -1.448 -5.076 2.679 1.00 0.28 N ATOM 79 CA PRO A 7 -1.686 -6.335 3.398 1.00 0.33 C ATOM 80 C PRO A 7 -2.722 -7.212 2.709 1.00 0.33 C ATOM 81 O PRO A 7 -2.881 -8.385 3.039 1.00 0.56 O ATOM 82 CB PRO A 7 -2.189 -5.878 4.769 1.00 0.46 C ATOM 83 CG PRO A 7 -2.773 -4.526 4.537 1.00 0.54 C ATOM 84 CD PRO A 7 -2.000 -3.911 3.399 1.00 0.39 C ATOM 0 HA PRO A 7 -0.787 -6.950 3.447 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -2.935 -6.567 5.165 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -1.376 -5.837 5.494 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -3.832 -4.599 4.291 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -2.696 -3.912 5.434 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -2.644 -3.311 2.756 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.210 -3.253 3.761 1.00 0.39 H new ATOM 92 N LYS A 8 -3.420 -6.634 1.745 1.00 0.34 N ATOM 93 CA LYS A 8 -4.435 -7.354 0.993 1.00 0.39 C ATOM 94 C LYS A 8 -3.917 -7.703 -0.398 1.00 0.34 C ATOM 95 O LYS A 8 -4.662 -8.180 -1.252 1.00 0.49 O ATOM 96 CB LYS A 8 -5.710 -6.514 0.884 1.00 0.58 C ATOM 97 CG LYS A 8 -6.253 -6.034 2.227 1.00 0.77 C ATOM 98 CD LYS A 8 -6.490 -7.192 3.185 1.00 1.12 C ATOM 99 CE LYS A 8 -7.152 -6.730 4.475 1.00 1.47 C ATOM 100 NZ LYS A 8 -8.556 -6.295 4.254 1.00 1.51 N ATOM 0 H LYS A 8 -3.301 -5.661 1.463 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.667 -8.278 1.522 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.509 -5.647 0.254 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.478 -7.102 0.382 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -5.550 -5.331 2.673 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -7.187 -5.495 2.070 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -7.118 -7.941 2.702 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -5.540 -7.673 3.416 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -7.134 -7.541 5.203 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -6.580 -5.906 4.902 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -8.971 -5.988 5.157 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -8.572 -5.504 3.579 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -9.109 -7.088 3.871 1.00 1.51 H new ATOM 114 N CYS A 9 -2.632 -7.454 -0.617 1.00 0.26 N ATOM 115 CA CYS A 9 -1.999 -7.713 -1.904 1.00 0.33 C ATOM 116 C CYS A 9 -0.570 -8.208 -1.690 1.00 0.38 C ATOM 117 O CYS A 9 -0.173 -8.506 -0.565 1.00 0.41 O ATOM 118 CB CYS A 9 -1.982 -6.441 -2.759 1.00 0.38 C ATOM 119 SG CYS A 9 -3.625 -5.809 -3.228 1.00 0.40 S ATOM 0 H CYS A 9 -2.003 -7.069 0.088 1.00 0.26 H new ATOM 0 HA CYS A 9 -2.573 -8.479 -2.425 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.451 -5.661 -2.213 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -1.412 -6.639 -3.667 1.00 0.38 H new ATOM 0 HG CYS A 9 -4.545 -6.571 -2.716 1.00 0.40 H new ATOM 124 N GLN A 10 0.200 -8.287 -2.767 1.00 0.49 N ATOM 125 CA GLN A 10 1.597 -8.703 -2.679 1.00 0.57 C ATOM 126 C GLN A 10 2.509 -7.513 -2.957 1.00 0.59 C ATOM 127 O GLN A 10 3.737 -7.630 -2.958 1.00 1.12 O ATOM 128 CB GLN A 10 1.894 -9.838 -3.671 1.00 0.69 C ATOM 129 CG GLN A 10 1.585 -9.490 -5.123 1.00 1.25 C ATOM 130 CD GLN A 10 0.250 -10.041 -5.604 1.00 2.06 C ATOM 131 OE1 GLN A 10 0.065 -10.296 -6.794 1.00 2.89 O ATOM 132 NE2 GLN A 10 -0.678 -10.261 -4.689 1.00 2.55 N ATOM 0 H GLN A 10 -0.117 -8.069 -3.712 1.00 0.49 H new ATOM 0 HA GLN A 10 1.785 -9.073 -1.671 1.00 0.57 H new ATOM 0 HB2 GLN A 10 2.946 -10.112 -3.590 1.00 0.69 H new ATOM 0 HB3 GLN A 10 1.314 -10.716 -3.387 1.00 0.69 H new ATOM 0 HG2 GLN A 10 1.585 -8.406 -5.237 1.00 1.25 H new ATOM 0 HG3 GLN A 10 2.381 -9.878 -5.759 1.00 1.25 H new ATOM 0 HE21 GLN A 10 -0.493 -10.039 -3.711 1.00 2.55 H new ATOM 0 HE22 GLN A 10 -1.579 -10.653 -4.961 1.00 2.55 H new ATOM 141 N TYR A 11 1.883 -6.366 -3.187 1.00 0.33 N ATOM 142 CA TYR A 11 2.590 -5.151 -3.558 1.00 0.30 C ATOM 143 C TYR A 11 3.201 -4.459 -2.342 1.00 0.26 C ATOM 144 O TYR A 11 2.533 -4.244 -1.329 1.00 0.28 O ATOM 145 CB TYR A 11 1.630 -4.192 -4.266 1.00 0.33 C ATOM 146 CG TYR A 11 2.275 -2.905 -4.722 1.00 0.36 C ATOM 147 CD1 TYR A 11 3.079 -2.878 -5.853 1.00 0.45 C ATOM 148 CD2 TYR A 11 2.082 -1.719 -4.026 1.00 0.34 C ATOM 149 CE1 TYR A 11 3.675 -1.708 -6.276 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.673 -0.544 -4.443 1.00 0.40 C ATOM 151 CZ TYR A 11 3.456 -0.530 -5.552 1.00 0.48 C ATOM 152 OH TYR A 11 4.064 0.628 -5.981 1.00 0.56 O ATOM 0 H TYR A 11 0.871 -6.254 -3.121 1.00 0.33 H new ATOM 0 HA TYR A 11 3.403 -5.429 -4.229 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.200 -4.697 -5.131 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.806 -3.955 -3.592 1.00 0.33 H new ATOM 0 HD1 TYR A 11 3.241 -3.788 -6.411 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.459 -1.716 -3.144 1.00 0.34 H new ATOM 0 HE1 TYR A 11 4.303 -1.701 -7.155 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.512 0.367 -3.886 1.00 0.40 H new ATOM 0 HH TYR A 11 4.177 0.597 -6.954 1.00 0.56 H new ATOM 162 N GLN A 12 4.474 -4.119 -2.458 1.00 0.27 N ATOM 163 CA GLN A 12 5.162 -3.343 -1.451 1.00 0.28 C ATOM 164 C GLN A 12 5.395 -1.926 -1.964 1.00 0.28 C ATOM 165 O GLN A 12 5.994 -1.734 -3.022 1.00 0.39 O ATOM 166 CB GLN A 12 6.495 -4.010 -1.114 1.00 0.38 C ATOM 167 CG GLN A 12 7.420 -3.121 -0.310 1.00 1.20 C ATOM 168 CD GLN A 12 8.794 -3.729 -0.108 1.00 1.43 C ATOM 169 OE1 GLN A 12 9.033 -4.443 0.866 1.00 1.92 O ATOM 170 NE2 GLN A 12 9.703 -3.452 -1.027 1.00 1.97 N ATOM 0 H GLN A 12 5.056 -4.376 -3.255 1.00 0.27 H new ATOM 0 HA GLN A 12 4.552 -3.294 -0.549 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.304 -4.926 -0.554 1.00 0.38 H new ATOM 0 HB3 GLN A 12 6.993 -4.300 -2.039 1.00 0.38 H new ATOM 0 HG2 GLN A 12 7.524 -2.161 -0.816 1.00 1.20 H new ATOM 0 HG3 GLN A 12 6.970 -2.922 0.662 1.00 1.20 H new ATOM 0 HE21 GLN A 12 9.463 -2.856 -1.819 1.00 1.97 H new ATOM 0 HE22 GLN A 12 10.645 -3.835 -0.944 1.00 1.97 H new ATOM 179 N ALA A 13 4.910 -0.942 -1.224 1.00 0.25 N ATOM 180 CA ALA A 13 5.089 0.450 -1.597 1.00 0.27 C ATOM 181 C ALA A 13 6.126 1.109 -0.698 1.00 0.27 C ATOM 182 O ALA A 13 5.947 1.197 0.513 1.00 0.30 O ATOM 183 CB ALA A 13 3.765 1.194 -1.524 1.00 0.30 C ATOM 0 H ALA A 13 4.388 -1.083 -0.359 1.00 0.25 H new ATOM 0 HA ALA A 13 5.448 0.492 -2.625 1.00 0.27 H new ATOM 0 HB1 ALA A 13 3.917 2.236 -1.807 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.051 0.733 -2.206 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.377 1.147 -0.507 1.00 0.30 H new ATOM 189 N PRO A 14 7.228 1.587 -1.286 1.00 0.33 N ATOM 190 CA PRO A 14 8.324 2.203 -0.535 1.00 0.36 C ATOM 191 C PRO A 14 7.984 3.609 -0.035 1.00 0.30 C ATOM 192 O PRO A 14 8.855 4.327 0.463 1.00 0.49 O ATOM 193 CB PRO A 14 9.460 2.256 -1.554 1.00 0.52 C ATOM 194 CG PRO A 14 8.778 2.333 -2.875 1.00 0.57 C ATOM 195 CD PRO A 14 7.501 1.554 -2.734 1.00 0.47 C ATOM 0 HA PRO A 14 8.563 1.640 0.367 1.00 0.36 H new ATOM 0 HB2 PRO A 14 10.101 3.122 -1.388 1.00 0.52 H new ATOM 0 HB3 PRO A 14 10.094 1.372 -1.487 1.00 0.52 H new ATOM 0 HG2 PRO A 14 8.574 3.368 -3.148 1.00 0.57 H new ATOM 0 HG3 PRO A 14 9.405 1.913 -3.662 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.690 2.008 -3.304 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.613 0.532 -3.097 1.00 0.47 H new ATOM 203 N ASP A 15 6.723 3.998 -0.179 1.00 0.31 N ATOM 204 CA ASP A 15 6.246 5.284 0.310 1.00 0.33 C ATOM 205 C ASP A 15 4.766 5.185 0.662 1.00 0.25 C ATOM 206 O ASP A 15 4.045 4.346 0.116 1.00 0.29 O ATOM 207 CB ASP A 15 6.466 6.388 -0.728 1.00 0.51 C ATOM 208 CG ASP A 15 6.169 7.765 -0.167 1.00 1.09 C ATOM 209 OD1 ASP A 15 4.990 8.180 -0.188 1.00 1.18 O ATOM 210 OD2 ASP A 15 7.110 8.448 0.278 1.00 1.93 O ATOM 0 H ASP A 15 6.006 3.434 -0.636 1.00 0.31 H new ATOM 0 HA ASP A 15 6.816 5.543 1.203 1.00 0.33 H new ATOM 0 HB2 ASP A 15 7.497 6.355 -1.079 1.00 0.51 H new ATOM 0 HB3 ASP A 15 5.829 6.204 -1.593 1.00 0.51 H new ATOM 215 N MET A 16 4.322 6.044 1.567 1.00 0.30 N ATOM 216 CA MET A 16 2.953 6.009 2.057 1.00 0.34 C ATOM 217 C MET A 16 1.959 6.428 0.973 1.00 0.31 C ATOM 218 O MET A 16 0.872 5.857 0.865 1.00 0.31 O ATOM 219 CB MET A 16 2.811 6.923 3.274 1.00 0.52 C ATOM 220 CG MET A 16 1.485 6.774 3.991 1.00 1.06 C ATOM 221 SD MET A 16 1.295 7.939 5.353 1.00 1.40 S ATOM 222 CE MET A 16 -0.338 7.503 5.940 1.00 2.26 C ATOM 0 H MET A 16 4.896 6.780 1.980 1.00 0.30 H new ATOM 0 HA MET A 16 2.726 4.982 2.343 1.00 0.34 H new ATOM 0 HB2 MET A 16 3.619 6.711 3.974 1.00 0.52 H new ATOM 0 HB3 MET A 16 2.929 7.959 2.956 1.00 0.52 H new ATOM 0 HG2 MET A 16 0.673 6.919 3.278 1.00 1.06 H new ATOM 0 HG3 MET A 16 1.396 5.757 4.373 1.00 1.06 H new ATOM 0 HE1 MET A 16 -0.602 8.138 6.786 1.00 2.26 H new ATOM 0 HE2 MET A 16 -1.063 7.646 5.139 1.00 2.26 H new ATOM 0 HE3 MET A 16 -0.345 6.459 6.254 1.00 2.26 H new ATOM 232 N ASP A 17 2.346 7.413 0.162 1.00 0.35 N ATOM 233 CA ASP A 17 1.463 7.951 -0.874 1.00 0.42 C ATOM 234 C ASP A 17 1.095 6.880 -1.881 1.00 0.31 C ATOM 235 O ASP A 17 -0.080 6.676 -2.187 1.00 0.27 O ATOM 236 CB ASP A 17 2.114 9.129 -1.604 1.00 0.60 C ATOM 237 CG ASP A 17 2.041 10.419 -0.819 1.00 1.31 C ATOM 238 OD1 ASP A 17 0.919 10.887 -0.532 1.00 1.58 O ATOM 239 OD2 ASP A 17 3.108 10.968 -0.478 1.00 2.14 O ATOM 0 H ASP A 17 3.265 7.855 0.202 1.00 0.35 H new ATOM 0 HA ASP A 17 0.559 8.302 -0.375 1.00 0.42 H new ATOM 0 HB2 ASP A 17 3.158 8.892 -1.808 1.00 0.60 H new ATOM 0 HB3 ASP A 17 1.625 9.268 -2.568 1.00 0.60 H new ATOM 244 N THR A 18 2.110 6.195 -2.384 1.00 0.34 N ATOM 245 CA THR A 18 1.917 5.156 -3.380 1.00 0.34 C ATOM 246 C THR A 18 1.015 4.044 -2.844 1.00 0.24 C ATOM 247 O THR A 18 0.158 3.526 -3.562 1.00 0.26 O ATOM 248 CB THR A 18 3.273 4.570 -3.821 1.00 0.43 C ATOM 249 OG1 THR A 18 4.191 5.641 -4.088 1.00 0.58 O ATOM 250 CG2 THR A 18 3.116 3.716 -5.072 1.00 0.51 C ATOM 0 H THR A 18 3.083 6.343 -2.115 1.00 0.34 H new ATOM 0 HA THR A 18 1.430 5.608 -4.244 1.00 0.34 H new ATOM 0 HB THR A 18 3.655 3.940 -3.018 1.00 0.43 H new ATOM 0 HG1 THR A 18 5.054 5.270 -4.367 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.087 3.314 -5.363 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.430 2.894 -4.868 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.719 4.327 -5.882 1.00 0.51 H new ATOM 258 N LEU A 19 1.192 3.701 -1.574 1.00 0.20 N ATOM 259 CA LEU A 19 0.379 2.668 -0.948 1.00 0.19 C ATOM 260 C LEU A 19 -1.079 3.103 -0.879 1.00 0.18 C ATOM 261 O LEU A 19 -1.977 2.337 -1.219 1.00 0.22 O ATOM 262 CB LEU A 19 0.880 2.351 0.463 1.00 0.26 C ATOM 263 CG LEU A 19 0.089 1.257 1.178 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.304 -0.083 0.495 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.476 1.181 2.643 1.00 0.46 C ATOM 0 H LEU A 19 1.889 4.122 -0.960 1.00 0.20 H new ATOM 0 HA LEU A 19 0.461 1.770 -1.560 1.00 0.19 H new ATOM 0 HB2 LEU A 19 1.926 2.049 0.406 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.843 3.261 1.062 1.00 0.26 H new ATOM 0 HG LEU A 19 -0.970 1.507 1.122 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -0.266 -0.852 1.016 1.00 0.43 H new ATOM 0 HD12 LEU A 19 -0.031 -0.022 -0.540 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.364 -0.338 0.519 1.00 0.43 H new ATOM 0 HD21 LEU A 19 -0.100 0.395 3.131 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.539 0.957 2.727 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.267 2.136 3.125 1.00 0.46 H new ATOM 277 N GLN A 20 -1.298 4.341 -0.451 1.00 0.19 N ATOM 278 CA GLN A 20 -2.645 4.871 -0.272 1.00 0.25 C ATOM 279 C GLN A 20 -3.409 4.888 -1.595 1.00 0.23 C ATOM 280 O GLN A 20 -4.605 4.592 -1.641 1.00 0.33 O ATOM 281 CB GLN A 20 -2.573 6.280 0.326 1.00 0.35 C ATOM 282 CG GLN A 20 -3.913 6.815 0.803 1.00 0.94 C ATOM 283 CD GLN A 20 -4.540 5.947 1.881 1.00 1.53 C ATOM 284 OE1 GLN A 20 -3.845 5.285 2.652 1.00 1.95 O ATOM 285 NE2 GLN A 20 -5.861 5.954 1.950 1.00 2.46 N ATOM 0 H GLN A 20 -0.555 5.000 -0.220 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.185 4.220 0.415 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -1.876 6.273 1.164 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -2.166 6.961 -0.421 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -3.780 7.826 1.188 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.595 6.884 -0.045 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -6.403 6.516 1.293 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -6.338 5.398 2.660 1.00 2.46 H new ATOM 294 N ILE A 21 -2.711 5.216 -2.672 1.00 0.19 N ATOM 295 CA ILE A 21 -3.318 5.236 -3.994 1.00 0.26 C ATOM 296 C ILE A 21 -3.518 3.816 -4.512 1.00 0.26 C ATOM 297 O ILE A 21 -4.492 3.523 -5.210 1.00 0.35 O ATOM 298 CB ILE A 21 -2.462 6.041 -4.994 1.00 0.34 C ATOM 299 CG1 ILE A 21 -2.214 7.446 -4.442 1.00 0.39 C ATOM 300 CG2 ILE A 21 -3.148 6.115 -6.354 1.00 0.46 C ATOM 301 CD1 ILE A 21 -1.453 8.355 -5.386 1.00 0.54 C ATOM 0 H ILE A 21 -1.724 5.472 -2.656 1.00 0.19 H new ATOM 0 HA ILE A 21 -4.288 5.724 -3.903 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.505 5.536 -5.127 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -3.173 7.907 -4.205 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.660 7.365 -3.507 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -2.527 6.687 -7.044 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -3.291 5.108 -6.745 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -4.116 6.604 -6.247 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -1.318 9.332 -4.921 1.00 0.54 H new ATOM 0 HD12 ILE A 21 -0.478 7.919 -5.604 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -2.015 8.469 -6.313 1.00 0.54 H new ATOM 313 N HIS A 22 -2.593 2.935 -4.160 1.00 0.22 N ATOM 314 CA HIS A 22 -2.678 1.537 -4.550 1.00 0.26 C ATOM 315 C HIS A 22 -3.850 0.842 -3.859 1.00 0.33 C ATOM 316 O HIS A 22 -4.673 0.194 -4.509 1.00 0.44 O ATOM 317 CB HIS A 22 -1.364 0.813 -4.224 1.00 0.24 C ATOM 318 CG HIS A 22 -1.474 -0.682 -4.238 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.386 -1.453 -5.375 1.00 0.25 N ATOM 320 CD2 HIS A 22 -1.705 -1.542 -3.215 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.563 -2.734 -5.018 1.00 0.27 C ATOM 322 NE2 HIS A 22 -1.761 -2.844 -3.711 1.00 0.29 N ATOM 0 H HIS A 22 -1.771 3.166 -3.602 1.00 0.22 H new ATOM 0 HA HIS A 22 -2.848 1.497 -5.626 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.604 1.118 -4.944 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.019 1.133 -3.241 1.00 0.24 H new ATOM 0 HD2 HIS A 22 -1.826 -1.262 -2.179 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.546 -3.567 -5.705 1.00 0.27 H new ATOM 0 HE2 HIS A 22 -1.921 -3.700 -3.181 1.00 0.29 H new ATOM 330 N VAL A 23 -3.908 0.964 -2.541 1.00 0.32 N ATOM 331 CA VAL A 23 -4.898 0.259 -1.756 1.00 0.46 C ATOM 332 C VAL A 23 -6.299 0.821 -1.998 1.00 0.65 C ATOM 333 O VAL A 23 -7.270 0.065 -2.001 1.00 1.13 O ATOM 334 CB VAL A 23 -4.537 0.283 -0.252 1.00 0.47 C ATOM 335 CG1 VAL A 23 -4.623 1.686 0.325 1.00 1.29 C ATOM 336 CG2 VAL A 23 -5.407 -0.685 0.528 1.00 1.39 C ATOM 0 H VAL A 23 -3.276 1.549 -1.995 1.00 0.32 H new ATOM 0 HA VAL A 23 -4.899 -0.782 -2.080 1.00 0.46 H new ATOM 0 HB VAL A 23 -3.501 -0.041 -0.158 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -4.362 1.661 1.383 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -3.930 2.340 -0.204 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -5.639 2.065 0.210 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -5.134 -0.650 1.583 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -6.454 -0.405 0.414 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -5.258 -1.696 0.148 1.00 1.39 H new ATOM 346 N MET A 24 -6.386 2.138 -2.246 1.00 0.48 N ATOM 347 CA MET A 24 -7.660 2.804 -2.551 1.00 0.65 C ATOM 348 C MET A 24 -8.602 2.775 -1.346 1.00 1.32 C ATOM 349 O MET A 24 -8.745 3.766 -0.630 1.00 1.91 O ATOM 350 CB MET A 24 -8.339 2.148 -3.760 1.00 1.04 C ATOM 351 CG MET A 24 -7.499 2.168 -5.026 1.00 1.54 C ATOM 352 SD MET A 24 -8.122 1.038 -6.287 1.00 2.71 S ATOM 353 CE MET A 24 -7.920 -0.539 -5.453 1.00 3.49 C ATOM 0 H MET A 24 -5.582 2.765 -2.241 1.00 0.48 H new ATOM 0 HA MET A 24 -7.439 3.844 -2.790 1.00 0.65 H new ATOM 0 HB2 MET A 24 -8.580 1.114 -3.512 1.00 1.04 H new ATOM 0 HB3 MET A 24 -9.283 2.657 -3.954 1.00 1.04 H new ATOM 0 HG2 MET A 24 -7.479 3.181 -5.429 1.00 1.54 H new ATOM 0 HG3 MET A 24 -6.471 1.902 -4.780 1.00 1.54 H new ATOM 0 HE1 MET A 24 -7.615 -1.296 -6.175 1.00 3.49 H new ATOM 0 HE2 MET A 24 -7.157 -0.447 -4.680 1.00 3.49 H new ATOM 0 HE3 MET A 24 -8.865 -0.833 -4.996 1.00 3.49 H new ATOM 363 N GLU A 25 -9.227 1.629 -1.127 1.00 1.85 N ATOM 364 CA GLU A 25 -10.136 1.434 -0.012 1.00 2.72 C ATOM 365 C GLU A 25 -9.842 0.090 0.637 1.00 2.38 C ATOM 366 O GLU A 25 -9.509 -0.880 -0.050 1.00 2.55 O ATOM 367 CB GLU A 25 -11.586 1.503 -0.490 1.00 3.68 C ATOM 368 CG GLU A 25 -11.943 0.439 -1.516 1.00 4.58 C ATOM 369 CD GLU A 25 -13.305 0.657 -2.131 1.00 5.59 C ATOM 370 OE1 GLU A 25 -14.314 0.398 -1.445 1.00 6.15 O ATOM 371 OE2 GLU A 25 -13.376 1.098 -3.295 1.00 6.05 O ATOM 0 H GLU A 25 -9.117 0.806 -1.720 1.00 1.85 H new ATOM 0 HA GLU A 25 -9.991 2.225 0.723 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -12.248 1.402 0.370 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -11.771 2.487 -0.921 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -11.190 0.432 -2.304 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -11.916 -0.542 -1.041 1.00 4.58 H new ATOM 378 N PHE A 26 -9.962 0.027 1.949 1.00 2.32 N ATOM 379 CA PHE A 26 -9.534 -1.150 2.685 1.00 2.24 C ATOM 380 C PHE A 26 -10.372 -1.370 3.931 1.00 2.26 C ATOM 381 O PHE A 26 -10.730 -0.423 4.632 1.00 2.69 O ATOM 382 CB PHE A 26 -8.051 -1.031 3.060 1.00 2.52 C ATOM 383 CG PHE A 26 -7.668 0.323 3.597 1.00 3.20 C ATOM 384 CD1 PHE A 26 -7.333 1.350 2.729 1.00 3.89 C ATOM 385 CD2 PHE A 26 -7.651 0.569 4.959 1.00 3.49 C ATOM 386 CE1 PHE A 26 -6.990 2.597 3.208 1.00 4.68 C ATOM 387 CE2 PHE A 26 -7.308 1.816 5.446 1.00 4.32 C ATOM 388 CZ PHE A 26 -6.978 2.832 4.568 1.00 4.85 C ATOM 0 H PHE A 26 -10.350 0.773 2.526 1.00 2.32 H new ATOM 0 HA PHE A 26 -9.673 -2.014 2.035 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -7.812 -1.789 3.806 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -7.445 -1.248 2.181 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -7.341 1.172 1.664 1.00 3.89 H new ATOM 0 HD2 PHE A 26 -7.908 -0.222 5.648 1.00 3.49 H new ATOM 0 HE1 PHE A 26 -6.731 3.388 2.520 1.00 4.68 H new ATOM 0 HE2 PHE A 26 -7.298 1.997 6.511 1.00 4.32 H new ATOM 0 HZ PHE A 26 -6.711 3.808 4.946 1.00 4.85 H new ATOM 398 N ILE A 27 -10.693 -2.627 4.188 1.00 2.48 N ATOM 399 CA ILE A 27 -11.387 -3.011 5.403 1.00 2.87 C ATOM 400 C ILE A 27 -10.411 -3.743 6.314 1.00 3.16 C ATOM 401 O ILE A 27 -10.078 -4.908 6.079 1.00 3.68 O ATOM 402 CB ILE A 27 -12.624 -3.912 5.134 1.00 3.42 C ATOM 403 CG1 ILE A 27 -13.697 -3.170 4.324 1.00 3.82 C ATOM 404 CG2 ILE A 27 -13.216 -4.402 6.448 1.00 4.17 C ATOM 405 CD1 ILE A 27 -13.387 -3.044 2.848 1.00 4.59 C ATOM 0 H ILE A 27 -10.481 -3.405 3.563 1.00 2.48 H new ATOM 0 HA ILE A 27 -11.757 -2.100 5.875 1.00 2.87 H new ATOM 0 HB ILE A 27 -12.288 -4.767 4.547 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -14.648 -3.690 4.440 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -13.826 -2.172 4.743 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -14.082 -5.032 6.244 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -12.468 -4.978 6.992 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -13.523 -3.547 7.050 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -14.195 -2.508 2.351 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -12.454 -2.496 2.718 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -13.288 -4.038 2.411 1.00 4.59 H new