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 -137:sc= 0.366 USER MOD Set 1.2: A 9 CYS SG : rot 143:sc= 0.366 USER MOD Set 1.3: A 22 HIS : no HE2:sc= 0.218 K(o=0.95,f=-0.46) USER MOD Single : A 5 CYS SG : rot 3:sc= 0.954 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -1.51! K(o=-1.5!,f=-0.028) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.321 X(o=-0.32,f=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 20 GLN : amide:sc= -0.61 K(o=-0.61,f=0.012) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 3 9.565 0.352 3.301 1.00 1.03 N ATOM 26 CA ASP A 3 8.426 0.328 2.399 1.00 0.69 C ATOM 27 C ASP A 3 7.144 0.139 3.189 1.00 0.55 C ATOM 28 O ASP A 3 7.170 0.010 4.415 1.00 0.78 O ATOM 29 CB ASP A 3 8.571 -0.812 1.386 1.00 1.09 C ATOM 30 CG ASP A 3 8.478 -2.183 2.036 1.00 1.57 C ATOM 31 OD1 ASP A 3 9.490 -2.649 2.602 1.00 2.06 O ATOM 32 OD2 ASP A 3 7.398 -2.806 1.976 1.00 2.14 O ATOM 0 HA ASP A 3 8.388 1.277 1.864 1.00 0.69 H new ATOM 0 HB2 ASP A 3 7.795 -0.720 0.627 1.00 1.09 H new ATOM 0 HB3 ASP A 3 9.529 -0.720 0.875 1.00 1.09 H new ATOM 37 N PHE A 4 6.031 0.148 2.481 1.00 0.35 N ATOM 38 CA PHE A 4 4.734 -0.131 3.067 1.00 0.29 C ATOM 39 C PHE A 4 4.010 -1.179 2.230 1.00 0.35 C ATOM 40 O PHE A 4 3.612 -0.915 1.093 1.00 0.74 O ATOM 41 CB PHE A 4 3.889 1.145 3.162 1.00 0.38 C ATOM 42 CG PHE A 4 4.426 2.162 4.128 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.055 2.136 5.462 1.00 0.56 C ATOM 44 CD2 PHE A 4 5.309 3.142 3.704 1.00 0.44 C ATOM 45 CE1 PHE A 4 4.552 3.068 6.351 1.00 0.63 C ATOM 46 CE2 PHE A 4 5.808 4.076 4.590 1.00 0.49 C ATOM 47 CZ PHE A 4 5.410 4.049 5.916 1.00 0.54 C ATOM 0 H PHE A 4 6.001 0.349 1.482 1.00 0.35 H new ATOM 0 HA PHE A 4 4.883 -0.513 4.077 1.00 0.29 H new ATOM 0 HB2 PHE A 4 3.821 1.598 2.173 1.00 0.38 H new ATOM 0 HB3 PHE A 4 2.875 0.876 3.459 1.00 0.38 H new ATOM 0 HD1 PHE A 4 3.369 1.378 5.811 1.00 0.56 H new ATOM 0 HD2 PHE A 4 5.611 3.176 2.668 1.00 0.44 H new ATOM 0 HE1 PHE A 4 4.266 3.026 7.391 1.00 0.63 H new ATOM 0 HE2 PHE A 4 6.507 4.826 4.250 1.00 0.49 H new ATOM 0 HZ PHE A 4 5.773 4.797 6.606 1.00 0.54 H new ATOM 57 N CYS A 5 3.864 -2.372 2.784 1.00 0.27 N ATOM 58 CA CYS A 5 3.240 -3.475 2.071 1.00 0.27 C ATOM 59 C CYS A 5 1.717 -3.401 2.167 1.00 0.23 C ATOM 60 O CYS A 5 1.168 -3.039 3.208 1.00 0.29 O ATOM 61 CB CYS A 5 3.734 -4.801 2.643 1.00 0.35 C ATOM 62 SG CYS A 5 5.535 -4.929 2.760 1.00 1.48 S ATOM 0 H CYS A 5 4.171 -2.602 3.729 1.00 0.27 H new ATOM 0 HA CYS A 5 3.517 -3.405 1.019 1.00 0.27 H new ATOM 0 HB2 CYS A 5 3.305 -4.938 3.636 1.00 0.35 H new ATOM 0 HB3 CYS A 5 3.362 -5.614 2.020 1.00 0.35 H new ATOM 0 HG CYS A 5 6.075 -3.811 2.375 1.00 1.48 H new ATOM 68 N CYS A 6 1.041 -3.739 1.074 1.00 0.22 N ATOM 69 CA CYS A 6 -0.417 -3.751 1.050 1.00 0.22 C ATOM 70 C CYS A 6 -0.940 -4.987 1.773 1.00 0.21 C ATOM 71 O CYS A 6 -0.572 -6.105 1.428 1.00 0.22 O ATOM 72 CB CYS A 6 -0.940 -3.741 -0.393 1.00 0.23 C ATOM 73 SG CYS A 6 -2.746 -3.758 -0.507 1.00 0.26 S ATOM 0 H CYS A 6 1.479 -4.008 0.193 1.00 0.22 H new ATOM 0 HA CYS A 6 -0.773 -2.854 1.556 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.560 -2.855 -0.902 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.542 -4.608 -0.921 1.00 0.23 H new ATOM 0 HG CYS A 6 -3.114 -4.580 -1.444 1.00 0.26 H new ATOM 78 N PRO A 7 -1.824 -4.806 2.771 1.00 0.28 N ATOM 79 CA PRO A 7 -2.379 -5.919 3.555 1.00 0.33 C ATOM 80 C PRO A 7 -3.349 -6.785 2.750 1.00 0.33 C ATOM 81 O PRO A 7 -3.948 -7.725 3.270 1.00 0.56 O ATOM 82 CB PRO A 7 -3.113 -5.217 4.700 1.00 0.46 C ATOM 83 CG PRO A 7 -3.455 -3.869 4.168 1.00 0.54 C ATOM 84 CD PRO A 7 -2.340 -3.500 3.227 1.00 0.39 C ATOM 0 HA PRO A 7 -1.600 -6.606 3.885 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -4.009 -5.766 4.990 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -2.483 -5.143 5.587 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -4.414 -3.886 3.650 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -3.542 -3.141 4.975 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -2.702 -2.899 2.393 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.568 -2.917 3.729 1.00 0.39 H new ATOM 92 N LYS A 8 -3.500 -6.452 1.477 1.00 0.34 N ATOM 93 CA LYS A 8 -4.391 -7.183 0.587 1.00 0.39 C ATOM 94 C LYS A 8 -3.594 -7.928 -0.479 1.00 0.34 C ATOM 95 O LYS A 8 -4.143 -8.745 -1.217 1.00 0.49 O ATOM 96 CB LYS A 8 -5.363 -6.217 -0.100 1.00 0.58 C ATOM 97 CG LYS A 8 -6.171 -5.354 0.855 1.00 0.77 C ATOM 98 CD LYS A 8 -7.164 -6.178 1.656 1.00 1.12 C ATOM 99 CE LYS A 8 -8.004 -5.294 2.564 1.00 1.47 C ATOM 100 NZ LYS A 8 -9.013 -6.069 3.330 1.00 1.51 N ATOM 0 H LYS A 8 -3.013 -5.673 1.034 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.950 -7.902 1.186 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -4.798 -5.567 -0.768 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.050 -6.792 -0.720 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -5.496 -4.835 1.536 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -6.705 -4.589 0.291 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -7.815 -6.729 0.977 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -6.630 -6.916 2.255 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -7.351 -4.766 3.259 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -8.509 -4.537 1.964 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -9.561 -5.424 3.934 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -9.654 -6.553 2.669 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -8.532 -6.774 3.924 1.00 1.51 H new ATOM 114 N CYS A 9 -2.301 -7.639 -0.560 1.00 0.26 N ATOM 115 CA CYS A 9 -1.477 -8.138 -1.648 1.00 0.33 C ATOM 116 C CYS A 9 -0.087 -8.490 -1.142 1.00 0.38 C ATOM 117 O CYS A 9 0.204 -8.348 0.041 1.00 0.41 O ATOM 118 CB CYS A 9 -1.342 -7.055 -2.717 1.00 0.38 C ATOM 119 SG CYS A 9 -2.897 -6.218 -3.159 1.00 0.40 S ATOM 0 H CYS A 9 -1.802 -7.061 0.117 1.00 0.26 H new ATOM 0 HA CYS A 9 -1.950 -9.029 -2.062 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -0.630 -6.307 -2.368 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -0.919 -7.503 -3.616 1.00 0.38 H new ATOM 0 HG CYS A 9 -2.662 -4.961 -3.391 1.00 0.40 H new ATOM 124 N GLN A 10 0.772 -8.938 -2.044 1.00 0.49 N ATOM 125 CA GLN A 10 2.187 -9.075 -1.731 1.00 0.57 C ATOM 126 C GLN A 10 2.936 -7.854 -2.258 1.00 0.59 C ATOM 127 O GLN A 10 4.163 -7.795 -2.233 1.00 1.12 O ATOM 128 CB GLN A 10 2.769 -10.362 -2.331 1.00 0.69 C ATOM 129 CG GLN A 10 2.625 -10.460 -3.838 1.00 1.25 C ATOM 130 CD GLN A 10 3.356 -11.659 -4.410 1.00 2.06 C ATOM 131 OE1 GLN A 10 2.936 -12.234 -5.413 1.00 2.89 O ATOM 132 NE2 GLN A 10 4.466 -12.034 -3.788 1.00 2.55 N ATOM 0 H GLN A 10 0.517 -9.212 -2.993 1.00 0.49 H new ATOM 0 HA GLN A 10 2.303 -9.138 -0.649 1.00 0.57 H new ATOM 0 HB2 GLN A 10 3.826 -10.426 -2.072 1.00 0.69 H new ATOM 0 HB3 GLN A 10 2.276 -11.220 -1.873 1.00 0.69 H new ATOM 0 HG2 GLN A 10 1.568 -10.525 -4.096 1.00 1.25 H new ATOM 0 HG3 GLN A 10 3.010 -9.550 -4.297 1.00 1.25 H new ATOM 0 HE21 GLN A 10 4.781 -11.531 -2.959 1.00 2.55 H new ATOM 0 HE22 GLN A 10 5.005 -12.826 -4.139 1.00 2.55 H new ATOM 141 N TYR A 11 2.168 -6.880 -2.740 1.00 0.33 N ATOM 142 CA TYR A 11 2.719 -5.639 -3.260 1.00 0.30 C ATOM 143 C TYR A 11 3.184 -4.743 -2.123 1.00 0.26 C ATOM 144 O TYR A 11 2.477 -4.566 -1.129 1.00 0.28 O ATOM 145 CB TYR A 11 1.664 -4.901 -4.095 1.00 0.33 C ATOM 146 CG TYR A 11 2.169 -3.627 -4.740 1.00 0.36 C ATOM 147 CD1 TYR A 11 2.788 -3.656 -5.980 1.00 0.45 C ATOM 148 CD2 TYR A 11 2.026 -2.396 -4.107 1.00 0.34 C ATOM 149 CE1 TYR A 11 3.254 -2.499 -6.573 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.489 -1.234 -4.694 1.00 0.40 C ATOM 151 CZ TYR A 11 3.103 -1.292 -5.927 1.00 0.48 C ATOM 152 OH TYR A 11 3.567 -0.139 -6.518 1.00 0.56 O ATOM 0 H TYR A 11 1.150 -6.932 -2.780 1.00 0.33 H new ATOM 0 HA TYR A 11 3.574 -5.883 -3.891 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.299 -5.570 -4.874 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.814 -4.661 -3.457 1.00 0.33 H new ATOM 0 HD1 TYR A 11 2.908 -4.600 -6.491 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.545 -2.348 -3.141 1.00 0.34 H new ATOM 0 HE1 TYR A 11 3.735 -2.541 -7.539 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.371 -0.286 -4.190 1.00 0.40 H new ATOM 0 HH TYR A 11 3.382 0.626 -5.934 1.00 0.56 H new ATOM 162 N GLN A 12 4.362 -4.178 -2.280 1.00 0.27 N ATOM 163 CA GLN A 12 4.898 -3.250 -1.307 1.00 0.28 C ATOM 164 C GLN A 12 5.254 -1.934 -1.991 1.00 0.28 C ATOM 165 O GLN A 12 5.891 -1.924 -3.045 1.00 0.39 O ATOM 166 CB GLN A 12 6.114 -3.864 -0.612 1.00 0.38 C ATOM 167 CG GLN A 12 7.216 -4.309 -1.563 1.00 1.20 C ATOM 168 CD GLN A 12 8.297 -5.118 -0.875 1.00 1.43 C ATOM 169 OE1 GLN A 12 8.930 -5.978 -1.492 1.00 1.92 O ATOM 170 NE2 GLN A 12 8.517 -4.861 0.401 1.00 1.97 N ATOM 0 H GLN A 12 4.972 -4.347 -3.080 1.00 0.27 H new ATOM 0 HA GLN A 12 4.146 -3.044 -0.546 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.525 -3.136 0.088 1.00 0.38 H new ATOM 0 HB3 GLN A 12 5.788 -4.722 -0.024 1.00 0.38 H new ATOM 0 HG2 GLN A 12 6.779 -4.904 -2.365 1.00 1.20 H new ATOM 0 HG3 GLN A 12 7.666 -3.431 -2.026 1.00 1.20 H new ATOM 0 HE21 GLN A 12 7.973 -4.142 0.878 1.00 1.97 H new ATOM 0 HE22 GLN A 12 9.231 -5.382 0.910 1.00 1.97 H new ATOM 179 N ALA A 13 4.807 -0.833 -1.409 1.00 0.25 N ATOM 180 CA ALA A 13 5.044 0.483 -1.980 1.00 0.27 C ATOM 181 C ALA A 13 6.164 1.195 -1.235 1.00 0.27 C ATOM 182 O ALA A 13 6.252 1.109 -0.012 1.00 0.30 O ATOM 183 CB ALA A 13 3.768 1.311 -1.951 1.00 0.30 C ATOM 0 H ALA A 13 4.276 -0.825 -0.538 1.00 0.25 H new ATOM 0 HA ALA A 13 5.350 0.360 -3.019 1.00 0.27 H new ATOM 0 HB1 ALA A 13 3.962 2.293 -2.382 1.00 0.30 H new ATOM 0 HB2 ALA A 13 2.994 0.807 -2.530 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.433 1.427 -0.920 1.00 0.30 H new ATOM 189 N PRO A 14 7.034 1.910 -1.965 1.00 0.33 N ATOM 190 CA PRO A 14 8.184 2.608 -1.375 1.00 0.36 C ATOM 191 C PRO A 14 7.773 3.744 -0.441 1.00 0.30 C ATOM 192 O PRO A 14 8.565 4.197 0.390 1.00 0.49 O ATOM 193 CB PRO A 14 8.932 3.164 -2.591 1.00 0.52 C ATOM 194 CG PRO A 14 7.910 3.233 -3.674 1.00 0.57 C ATOM 195 CD PRO A 14 6.974 2.086 -3.429 1.00 0.47 C ATOM 0 HA PRO A 14 8.782 1.938 -0.756 1.00 0.36 H new ATOM 0 HB2 PRO A 14 9.351 4.148 -2.381 1.00 0.52 H new ATOM 0 HB3 PRO A 14 9.763 2.517 -2.873 1.00 0.52 H new ATOM 0 HG2 PRO A 14 7.378 4.184 -3.649 1.00 0.57 H new ATOM 0 HG3 PRO A 14 8.376 3.154 -4.656 1.00 0.57 H new ATOM 0 HD2 PRO A 14 5.963 2.312 -3.766 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.292 1.187 -3.956 1.00 0.47 H new ATOM 203 N ASP A 15 6.537 4.199 -0.575 1.00 0.31 N ATOM 204 CA ASP A 15 6.036 5.292 0.243 1.00 0.33 C ATOM 205 C ASP A 15 4.584 5.046 0.628 1.00 0.25 C ATOM 206 O ASP A 15 3.841 4.391 -0.106 1.00 0.29 O ATOM 207 CB ASP A 15 6.161 6.614 -0.508 1.00 0.51 C ATOM 208 CG ASP A 15 5.816 7.807 0.358 1.00 1.09 C ATOM 209 OD1 ASP A 15 6.718 8.334 1.039 1.00 1.93 O ATOM 210 OD2 ASP A 15 4.641 8.216 0.362 1.00 1.18 O ATOM 0 H ASP A 15 5.862 3.828 -1.243 1.00 0.31 H new ATOM 0 HA ASP A 15 6.634 5.345 1.153 1.00 0.33 H new ATOM 0 HB2 ASP A 15 7.180 6.722 -0.880 1.00 0.51 H new ATOM 0 HB3 ASP A 15 5.504 6.598 -1.377 1.00 0.51 H new ATOM 215 N MET A 16 4.182 5.580 1.774 1.00 0.30 N ATOM 216 CA MET A 16 2.835 5.360 2.292 1.00 0.34 C ATOM 217 C MET A 16 1.783 6.052 1.432 1.00 0.31 C ATOM 218 O MET A 16 0.661 5.564 1.311 1.00 0.31 O ATOM 219 CB MET A 16 2.725 5.826 3.746 1.00 0.52 C ATOM 220 CG MET A 16 3.112 7.278 3.968 1.00 1.06 C ATOM 221 SD MET A 16 2.949 7.776 5.695 1.00 1.40 S ATOM 222 CE MET A 16 3.628 9.432 5.634 1.00 2.26 C ATOM 0 H MET A 16 4.769 6.169 2.364 1.00 0.30 H new ATOM 0 HA MET A 16 2.645 4.287 2.255 1.00 0.34 H new ATOM 0 HB2 MET A 16 1.700 5.679 4.086 1.00 0.52 H new ATOM 0 HB3 MET A 16 3.360 5.194 4.367 1.00 0.52 H new ATOM 0 HG2 MET A 16 4.142 7.431 3.644 1.00 1.06 H new ATOM 0 HG3 MET A 16 2.485 7.918 3.347 1.00 1.06 H new ATOM 0 HE1 MET A 16 3.597 9.875 6.629 1.00 2.26 H new ATOM 0 HE2 MET A 16 4.661 9.389 5.288 1.00 2.26 H new ATOM 0 HE3 MET A 16 3.040 10.041 4.947 1.00 2.26 H new ATOM 232 N ASP A 17 2.145 7.176 0.820 1.00 0.35 N ATOM 233 CA ASP A 17 1.222 7.882 -0.064 1.00 0.42 C ATOM 234 C ASP A 17 1.009 7.067 -1.327 1.00 0.31 C ATOM 235 O ASP A 17 -0.099 6.988 -1.853 1.00 0.27 O ATOM 236 CB ASP A 17 1.752 9.277 -0.416 1.00 0.60 C ATOM 237 CG ASP A 17 0.842 10.028 -1.373 1.00 1.31 C ATOM 238 OD1 ASP A 17 -0.293 10.369 -0.981 1.00 1.58 O ATOM 239 OD2 ASP A 17 1.267 10.303 -2.516 1.00 2.14 O ATOM 0 H ASP A 17 3.061 7.614 0.918 1.00 0.35 H new ATOM 0 HA ASP A 17 0.271 8.008 0.454 1.00 0.42 H new ATOM 0 HB2 ASP A 17 1.868 9.858 0.499 1.00 0.60 H new ATOM 0 HB3 ASP A 17 2.742 9.183 -0.862 1.00 0.60 H new ATOM 244 N THR A 18 2.077 6.430 -1.787 1.00 0.34 N ATOM 245 CA THR A 18 2.005 5.551 -2.938 1.00 0.34 C ATOM 246 C THR A 18 1.103 4.356 -2.634 1.00 0.24 C ATOM 247 O THR A 18 0.292 3.947 -3.465 1.00 0.26 O ATOM 248 CB THR A 18 3.407 5.059 -3.339 1.00 0.43 C ATOM 249 OG1 THR A 18 4.297 6.179 -3.459 1.00 0.58 O ATOM 250 CG2 THR A 18 3.363 4.294 -4.655 1.00 0.51 C ATOM 0 H THR A 18 3.007 6.509 -1.376 1.00 0.34 H new ATOM 0 HA THR A 18 1.584 6.115 -3.771 1.00 0.34 H new ATOM 0 HB THR A 18 3.768 4.384 -2.563 1.00 0.43 H new ATOM 0 HG1 THR A 18 5.189 5.862 -3.713 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.367 3.958 -4.914 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.707 3.430 -4.552 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.984 4.946 -5.442 1.00 0.51 H new ATOM 258 N LEU A 19 1.231 3.818 -1.423 1.00 0.20 N ATOM 259 CA LEU A 19 0.399 2.704 -0.991 1.00 0.19 C ATOM 260 C LEU A 19 -1.064 3.134 -0.914 1.00 0.18 C ATOM 261 O LEU A 19 -1.961 2.371 -1.266 1.00 0.22 O ATOM 262 CB LEU A 19 0.861 2.175 0.371 1.00 0.26 C ATOM 263 CG LEU A 19 0.108 0.937 0.869 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.352 -0.246 -0.053 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.509 0.597 2.295 1.00 0.46 C ATOM 0 H LEU A 19 1.904 4.137 -0.726 1.00 0.20 H new ATOM 0 HA LEU A 19 0.496 1.903 -1.724 1.00 0.19 H new ATOM 0 HB2 LEU A 19 1.923 1.937 0.311 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.753 2.970 1.109 1.00 0.26 H new ATOM 0 HG LEU A 19 -0.958 1.163 0.861 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -0.191 -1.115 0.318 1.00 0.43 H new ATOM 0 HD12 LEU A 19 0.005 -0.003 -1.057 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.418 -0.470 -0.083 1.00 0.43 H new ATOM 0 HD21 LEU A 19 -0.039 -0.285 2.626 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.579 0.395 2.334 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.274 1.437 2.949 1.00 0.46 H new ATOM 277 N GLN A 20 -1.292 4.364 -0.464 1.00 0.19 N ATOM 278 CA GLN A 20 -2.638 4.911 -0.369 1.00 0.25 C ATOM 279 C GLN A 20 -3.271 5.013 -1.759 1.00 0.23 C ATOM 280 O GLN A 20 -4.477 4.817 -1.918 1.00 0.33 O ATOM 281 CB GLN A 20 -2.605 6.280 0.319 1.00 0.35 C ATOM 282 CG GLN A 20 -3.979 6.895 0.542 1.00 0.94 C ATOM 283 CD GLN A 20 -4.906 6.003 1.352 1.00 1.53 C ATOM 284 OE1 GLN A 20 -4.936 6.064 2.582 1.00 1.95 O ATOM 285 NE2 GLN A 20 -5.680 5.176 0.666 1.00 2.46 N ATOM 0 H GLN A 20 -0.557 5.002 -0.159 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.250 4.240 0.234 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -2.103 6.179 1.281 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -2.006 6.963 -0.283 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -3.864 7.850 1.054 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.438 7.104 -0.424 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -5.627 5.154 -0.352 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -6.330 4.561 1.156 1.00 2.46 H new ATOM 294 N ILE A 21 -2.450 5.304 -2.759 1.00 0.19 N ATOM 295 CA ILE A 21 -2.911 5.351 -4.143 1.00 0.26 C ATOM 296 C ILE A 21 -3.155 3.935 -4.671 1.00 0.26 C ATOM 297 O ILE A 21 -4.083 3.697 -5.449 1.00 0.35 O ATOM 298 CB ILE A 21 -1.888 6.079 -5.045 1.00 0.34 C ATOM 299 CG1 ILE A 21 -1.674 7.511 -4.552 1.00 0.39 C ATOM 300 CG2 ILE A 21 -2.351 6.082 -6.495 1.00 0.46 C ATOM 301 CD1 ILE A 21 -0.610 8.271 -5.316 1.00 0.54 C ATOM 0 H ILE A 21 -1.459 5.512 -2.639 1.00 0.19 H new ATOM 0 HA ILE A 21 -3.848 5.908 -4.166 1.00 0.26 H new ATOM 0 HB ILE A 21 -0.940 5.543 -4.991 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -2.616 8.054 -4.624 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.401 7.485 -3.497 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -1.615 6.600 -7.111 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -2.459 5.055 -6.845 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -3.311 6.593 -6.569 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -0.517 9.277 -4.907 1.00 0.54 H new ATOM 0 HD12 ILE A 21 0.344 7.753 -5.224 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -0.890 8.331 -6.368 1.00 0.54 H new ATOM 313 N HIS A 22 -2.316 3.002 -4.233 1.00 0.22 N ATOM 314 CA HIS A 22 -2.451 1.596 -4.597 1.00 0.26 C ATOM 315 C HIS A 22 -3.777 1.029 -4.086 1.00 0.33 C ATOM 316 O HIS A 22 -4.576 0.506 -4.863 1.00 0.44 O ATOM 317 CB HIS A 22 -1.263 0.793 -4.039 1.00 0.24 C ATOM 318 CG HIS A 22 -1.420 -0.698 -4.121 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.221 -1.439 -5.265 1.00 0.25 N ATOM 320 CD2 HIS A 22 -1.763 -1.586 -3.157 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.440 -2.725 -4.969 1.00 0.27 C ATOM 322 NE2 HIS A 22 -1.774 -2.870 -3.699 1.00 0.29 N ATOM 0 H HIS A 22 -1.526 3.198 -3.618 1.00 0.22 H new ATOM 0 HA HIS A 22 -2.449 1.514 -5.684 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.362 1.080 -4.580 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.111 1.072 -2.996 1.00 0.24 H new ATOM 0 HD1 HIS A 22 -0.953 -1.071 -6.178 1.00 0.25 H new ATOM 0 HD2 HIS A 22 -1.992 -1.338 -2.131 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.355 -3.538 -5.675 1.00 0.27 H new ATOM 330 N VAL A 23 -4.004 1.144 -2.780 1.00 0.32 N ATOM 331 CA VAL A 23 -5.229 0.638 -2.165 1.00 0.46 C ATOM 332 C VAL A 23 -6.440 1.459 -2.595 1.00 0.65 C ATOM 333 O VAL A 23 -7.510 0.906 -2.849 1.00 1.13 O ATOM 334 CB VAL A 23 -5.132 0.612 -0.619 1.00 0.47 C ATOM 335 CG1 VAL A 23 -4.081 -0.389 -0.168 1.00 1.29 C ATOM 336 CG2 VAL A 23 -4.814 1.987 -0.063 1.00 1.39 C ATOM 0 H VAL A 23 -3.356 1.583 -2.127 1.00 0.32 H new ATOM 0 HA VAL A 23 -5.355 -0.387 -2.513 1.00 0.46 H new ATOM 0 HB VAL A 23 -6.103 0.305 -0.231 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -4.027 -0.394 0.921 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -4.350 -1.384 -0.522 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -3.111 -0.108 -0.579 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -4.753 1.935 1.024 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -3.860 2.330 -0.464 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -5.600 2.686 -0.349 1.00 1.39 H new ATOM 346 N MET A 24 -6.247 2.775 -2.706 1.00 0.48 N ATOM 347 CA MET A 24 -7.325 3.708 -3.026 1.00 0.65 C ATOM 348 C MET A 24 -8.474 3.543 -2.030 1.00 1.32 C ATOM 349 O MET A 24 -9.593 3.177 -2.397 1.00 1.91 O ATOM 350 CB MET A 24 -7.814 3.511 -4.466 1.00 1.04 C ATOM 351 CG MET A 24 -8.648 4.671 -4.988 1.00 1.54 C ATOM 352 SD MET A 24 -7.724 6.220 -5.036 1.00 2.71 S ATOM 353 CE MET A 24 -8.982 7.346 -5.634 1.00 3.49 C ATOM 0 H MET A 24 -5.339 3.222 -2.576 1.00 0.48 H new ATOM 0 HA MET A 24 -6.939 4.724 -2.946 1.00 0.65 H new ATOM 0 HB2 MET A 24 -6.952 3.371 -5.118 1.00 1.04 H new ATOM 0 HB3 MET A 24 -8.405 2.597 -4.519 1.00 1.04 H new ATOM 0 HG2 MET A 24 -9.007 4.434 -5.990 1.00 1.54 H new ATOM 0 HG3 MET A 24 -9.527 4.796 -4.356 1.00 1.54 H new ATOM 0 HE1 MET A 24 -8.563 8.349 -5.717 1.00 3.49 H new ATOM 0 HE2 MET A 24 -9.330 7.016 -6.613 1.00 3.49 H new ATOM 0 HE3 MET A 24 -9.819 7.360 -4.936 1.00 3.49 H new ATOM 363 N GLU A 25 -8.161 3.801 -0.760 1.00 1.85 N ATOM 364 CA GLU A 25 -9.102 3.624 0.348 1.00 2.72 C ATOM 365 C GLU A 25 -9.520 2.161 0.476 1.00 2.38 C ATOM 366 O GLU A 25 -8.966 1.290 -0.193 1.00 2.55 O ATOM 367 CB GLU A 25 -10.324 4.524 0.188 1.00 3.68 C ATOM 368 CG GLU A 25 -9.977 6.004 0.123 1.00 4.58 C ATOM 369 CD GLU A 25 -11.194 6.897 0.215 1.00 5.59 C ATOM 370 OE1 GLU A 25 -11.749 7.049 1.323 1.00 6.15 O ATOM 371 OE2 GLU A 25 -11.612 7.443 -0.827 1.00 6.05 O ATOM 0 H GLU A 25 -7.244 4.140 -0.469 1.00 1.85 H new ATOM 0 HA GLU A 25 -8.592 3.916 1.266 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -10.857 4.243 -0.720 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -11.004 4.354 1.023 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -9.291 6.248 0.935 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -9.452 6.209 -0.810 1.00 4.58 H new ATOM 378 N PHE A 26 -10.476 1.879 1.352 1.00 2.32 N ATOM 379 CA PHE A 26 -10.867 0.501 1.619 1.00 2.24 C ATOM 380 C PHE A 26 -12.375 0.397 1.805 1.00 2.26 C ATOM 381 O PHE A 26 -13.092 1.396 1.748 1.00 2.69 O ATOM 382 CB PHE A 26 -10.160 -0.017 2.882 1.00 2.52 C ATOM 383 CG PHE A 26 -8.792 0.571 3.097 1.00 3.20 C ATOM 384 CD1 PHE A 26 -7.679 0.050 2.457 1.00 3.89 C ATOM 385 CD2 PHE A 26 -8.630 1.666 3.930 1.00 3.49 C ATOM 386 CE1 PHE A 26 -6.431 0.611 2.651 1.00 4.68 C ATOM 387 CE2 PHE A 26 -7.387 2.230 4.125 1.00 4.32 C ATOM 388 CZ PHE A 26 -6.284 1.701 3.485 1.00 4.85 C ATOM 0 H PHE A 26 -10.991 2.579 1.886 1.00 2.32 H new ATOM 0 HA PHE A 26 -10.572 -0.107 0.764 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -10.781 0.203 3.751 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -10.073 -1.102 2.819 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -7.788 -0.801 1.801 1.00 3.89 H new ATOM 0 HD2 PHE A 26 -9.489 2.084 4.434 1.00 3.49 H new ATOM 0 HE1 PHE A 26 -5.569 0.196 2.149 1.00 4.68 H new ATOM 0 HE2 PHE A 26 -7.276 3.084 4.777 1.00 4.32 H new ATOM 0 HZ PHE A 26 -5.308 2.139 3.637 1.00 4.85 H new ATOM 398 N ILE A 27 -12.851 -0.818 2.038 1.00 2.48 N ATOM 399 CA ILE A 27 -14.260 -1.049 2.324 1.00 2.87 C ATOM 400 C ILE A 27 -14.423 -1.288 3.824 1.00 3.16 C ATOM 401 O ILE A 27 -15.425 -1.833 4.290 1.00 3.68 O ATOM 402 CB ILE A 27 -14.801 -2.268 1.537 1.00 3.42 C ATOM 403 CG1 ILE A 27 -14.255 -2.259 0.108 1.00 3.82 C ATOM 404 CG2 ILE A 27 -16.325 -2.249 1.507 1.00 4.17 C ATOM 405 CD1 ILE A 27 -14.646 -3.478 -0.703 1.00 4.59 C ATOM 0 H ILE A 27 -12.279 -1.663 2.034 1.00 2.48 H new ATOM 0 HA ILE A 27 -14.831 -0.173 2.015 1.00 2.87 H new ATOM 0 HB ILE A 27 -14.470 -3.177 2.040 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -14.613 -1.365 -0.402 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -13.168 -2.192 0.145 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -16.689 -3.112 0.950 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -16.709 -2.286 2.526 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -16.668 -1.334 1.023 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -14.222 -3.400 -1.704 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -14.265 -4.376 -0.217 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -15.732 -3.536 -0.772 1.00 4.59 H new