USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 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 -136:sc= 0.0934 USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0.338 USER MOD Set 1.3: A 22 HIS : no HD1:sc= -0.0814 X(o=0.35,f=0.24) USER MOD Single : A 5 CYS SG : rot 15:sc= 0.0824 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.0416 (180deg=-0.149) USER MOD Single : A 10 GLN : amide:sc= -0.181 K(o=-0.18,f=-2.4!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 16 MET CE :methyl 159:sc= -0.0961 (180deg=-0.603) USER MOD Single : A 18 THR OG1 : rot 65:sc= 0.98 USER MOD Single : A 20 GLN : amide:sc= -0.366 X(o=-0.37,f=-0.25) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 3 9.636 0.256 4.890 1.00 1.03 N ATOM 26 CA ASP A 3 8.758 0.128 3.743 1.00 0.69 C ATOM 27 C ASP A 3 7.301 0.047 4.172 1.00 0.55 C ATOM 28 O ASP A 3 6.995 -0.064 5.360 1.00 0.78 O ATOM 29 CB ASP A 3 9.138 -1.128 2.957 1.00 1.09 C ATOM 30 CG ASP A 3 10.639 -1.255 2.767 1.00 1.57 C ATOM 31 OD1 ASP A 3 11.309 -1.853 3.647 1.00 2.06 O ATOM 32 OD2 ASP A 3 11.161 -0.752 1.755 1.00 2.14 O ATOM 0 HA ASP A 3 8.875 1.011 3.115 1.00 0.69 H new ATOM 0 HB2 ASP A 3 8.764 -2.008 3.480 1.00 1.09 H new ATOM 0 HB3 ASP A 3 8.651 -1.105 1.982 1.00 1.09 H new ATOM 37 N PHE A 4 6.410 0.112 3.197 1.00 0.35 N ATOM 38 CA PHE A 4 4.986 -0.049 3.430 1.00 0.29 C ATOM 39 C PHE A 4 4.495 -1.217 2.588 1.00 0.35 C ATOM 40 O PHE A 4 5.155 -1.595 1.624 1.00 0.74 O ATOM 41 CB PHE A 4 4.233 1.232 3.061 1.00 0.38 C ATOM 42 CG PHE A 4 4.700 2.453 3.805 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.170 2.765 5.045 1.00 0.56 C ATOM 44 CD2 PHE A 4 5.669 3.288 3.266 1.00 0.44 C ATOM 45 CE1 PHE A 4 4.594 3.883 5.736 1.00 0.63 C ATOM 46 CE2 PHE A 4 6.097 4.411 3.952 1.00 0.49 C ATOM 47 CZ PHE A 4 5.560 4.707 5.189 1.00 0.54 C ATOM 0 H PHE A 4 6.655 0.278 2.221 1.00 0.35 H new ATOM 0 HA PHE A 4 4.802 -0.248 4.486 1.00 0.29 H new ATOM 0 HB2 PHE A 4 4.340 1.408 1.991 1.00 0.38 H new ATOM 0 HB3 PHE A 4 3.171 1.085 3.255 1.00 0.38 H new ATOM 0 HD1 PHE A 4 3.415 2.126 5.478 1.00 0.56 H new ATOM 0 HD2 PHE A 4 6.094 3.059 2.300 1.00 0.44 H new ATOM 0 HE1 PHE A 4 4.171 4.113 6.703 1.00 0.63 H new ATOM 0 HE2 PHE A 4 6.849 5.055 3.521 1.00 0.49 H new ATOM 0 HZ PHE A 4 5.894 5.581 5.729 1.00 0.54 H new ATOM 57 N CYS A 5 3.358 -1.793 2.930 1.00 0.27 N ATOM 58 CA CYS A 5 2.890 -2.969 2.211 1.00 0.27 C ATOM 59 C CYS A 5 1.367 -3.039 2.207 1.00 0.23 C ATOM 60 O CYS A 5 0.706 -2.489 3.089 1.00 0.29 O ATOM 61 CB CYS A 5 3.485 -4.235 2.845 1.00 0.35 C ATOM 62 SG CYS A 5 3.263 -5.745 1.873 1.00 1.48 S ATOM 0 H CYS A 5 2.750 -1.476 3.685 1.00 0.27 H new ATOM 0 HA CYS A 5 3.222 -2.898 1.175 1.00 0.27 H new ATOM 0 HB2 CYS A 5 4.551 -4.077 3.007 1.00 0.35 H new ATOM 0 HB3 CYS A 5 3.032 -4.381 3.826 1.00 0.35 H new ATOM 0 HG CYS A 5 2.902 -5.433 0.664 1.00 1.48 H new ATOM 68 N CYS A 6 0.816 -3.697 1.196 1.00 0.22 N ATOM 69 CA CYS A 6 -0.617 -3.923 1.126 1.00 0.22 C ATOM 70 C CYS A 6 -0.929 -5.322 1.643 1.00 0.21 C ATOM 71 O CYS A 6 -0.499 -6.311 1.054 1.00 0.22 O ATOM 72 CB CYS A 6 -1.122 -3.770 -0.313 1.00 0.23 C ATOM 73 SG CYS A 6 -2.924 -3.873 -0.476 1.00 0.26 S ATOM 0 H CYS A 6 1.343 -4.083 0.413 1.00 0.22 H new ATOM 0 HA CYS A 6 -1.123 -3.181 1.743 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.786 -2.810 -0.705 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.667 -4.544 -0.931 1.00 0.23 H new ATOM 0 HG CYS A 6 -3.225 -4.612 -1.502 1.00 0.26 H new ATOM 78 N PRO A 7 -1.687 -5.431 2.743 1.00 0.28 N ATOM 79 CA PRO A 7 -1.995 -6.725 3.370 1.00 0.33 C ATOM 80 C PRO A 7 -3.042 -7.525 2.598 1.00 0.33 C ATOM 81 O PRO A 7 -3.556 -8.531 3.085 1.00 0.56 O ATOM 82 CB PRO A 7 -2.534 -6.324 4.743 1.00 0.46 C ATOM 83 CG PRO A 7 -3.139 -4.980 4.529 1.00 0.54 C ATOM 84 CD PRO A 7 -2.298 -4.304 3.477 1.00 0.39 C ATOM 0 HA PRO A 7 -1.122 -7.377 3.405 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -3.273 -7.039 5.103 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -1.738 -6.287 5.486 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -4.175 -5.067 4.202 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -3.144 -4.403 5.454 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -2.903 -3.679 2.820 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.541 -3.658 3.923 1.00 0.39 H new ATOM 92 N LYS A 8 -3.352 -7.068 1.392 1.00 0.34 N ATOM 93 CA LYS A 8 -4.354 -7.715 0.555 1.00 0.39 C ATOM 94 C LYS A 8 -3.778 -8.031 -0.823 1.00 0.34 C ATOM 95 O LYS A 8 -4.480 -8.523 -1.707 1.00 0.49 O ATOM 96 CB LYS A 8 -5.576 -6.805 0.417 1.00 0.58 C ATOM 97 CG LYS A 8 -6.211 -6.428 1.747 1.00 0.77 C ATOM 98 CD LYS A 8 -7.318 -5.408 1.562 1.00 1.12 C ATOM 99 CE LYS A 8 -7.947 -5.023 2.891 1.00 1.47 C ATOM 100 NZ LYS A 8 -9.008 -3.999 2.717 1.00 1.51 N ATOM 0 H LYS A 8 -2.921 -6.246 0.969 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.654 -8.651 1.026 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.283 -5.895 -0.107 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.321 -7.304 -0.203 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -6.613 -7.321 2.226 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -5.449 -6.024 2.414 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -6.917 -4.518 1.076 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -8.083 -5.815 0.900 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -8.370 -5.909 3.364 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -7.177 -4.640 3.561 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -9.540 -3.896 3.605 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -8.574 -3.088 2.465 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -9.655 -4.295 1.959 1.00 1.51 H new ATOM 114 N CYS A 9 -2.495 -7.737 -0.999 1.00 0.26 N ATOM 115 CA CYS A 9 -1.830 -7.933 -2.278 1.00 0.33 C ATOM 116 C CYS A 9 -0.380 -8.330 -2.049 1.00 0.38 C ATOM 117 O CYS A 9 0.150 -8.149 -0.951 1.00 0.41 O ATOM 118 CB CYS A 9 -1.874 -6.642 -3.100 1.00 0.38 C ATOM 119 SG CYS A 9 -3.542 -5.952 -3.352 1.00 0.40 S ATOM 0 H CYS A 9 -1.893 -7.360 -0.267 1.00 0.26 H new ATOM 0 HA CYS A 9 -2.346 -8.724 -2.822 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.257 -5.892 -2.605 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -1.424 -6.833 -4.074 1.00 0.38 H new ATOM 0 HG CYS A 9 -3.459 -4.863 -4.057 1.00 0.40 H new ATOM 124 N GLN A 10 0.262 -8.860 -3.079 1.00 0.49 N ATOM 125 CA GLN A 10 1.692 -9.153 -3.027 1.00 0.57 C ATOM 126 C GLN A 10 2.469 -7.901 -3.407 1.00 0.59 C ATOM 127 O GLN A 10 3.400 -7.948 -4.209 1.00 1.12 O ATOM 128 CB GLN A 10 2.062 -10.298 -3.983 1.00 0.69 C ATOM 129 CG GLN A 10 1.185 -11.531 -3.858 1.00 1.25 C ATOM 130 CD GLN A 10 -0.026 -11.471 -4.766 1.00 2.06 C ATOM 131 OE1 GLN A 10 -1.078 -10.963 -4.389 1.00 2.89 O ATOM 132 NE2 GLN A 10 0.121 -11.992 -5.972 1.00 2.55 N ATOM 0 H GLN A 10 -0.184 -9.098 -3.965 1.00 0.49 H new ATOM 0 HA GLN A 10 1.946 -9.464 -2.014 1.00 0.57 H new ATOM 0 HB2 GLN A 10 2.007 -9.931 -5.008 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.098 -10.585 -3.802 1.00 0.69 H new ATOM 0 HG2 GLN A 10 1.772 -12.417 -4.098 1.00 1.25 H new ATOM 0 HG3 GLN A 10 0.856 -11.637 -2.824 1.00 1.25 H new ATOM 0 HE21 GLN A 10 1.013 -12.404 -6.244 1.00 2.55 H new ATOM 0 HE22 GLN A 10 -0.658 -11.982 -6.630 1.00 2.55 H new ATOM 141 N TYR A 11 2.083 -6.779 -2.822 1.00 0.33 N ATOM 142 CA TYR A 11 2.624 -5.491 -3.218 1.00 0.30 C ATOM 143 C TYR A 11 3.081 -4.698 -2.006 1.00 0.26 C ATOM 144 O TYR A 11 2.312 -4.474 -1.069 1.00 0.28 O ATOM 145 CB TYR A 11 1.570 -4.693 -3.986 1.00 0.33 C ATOM 146 CG TYR A 11 2.097 -3.422 -4.615 1.00 0.36 C ATOM 147 CD1 TYR A 11 2.702 -3.443 -5.864 1.00 0.45 C ATOM 148 CD2 TYR A 11 1.981 -2.200 -3.962 1.00 0.34 C ATOM 149 CE1 TYR A 11 3.174 -2.283 -6.447 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.454 -1.038 -4.536 1.00 0.40 C ATOM 151 CZ TYR A 11 3.050 -1.085 -5.779 1.00 0.48 C ATOM 152 OH TYR A 11 3.512 0.073 -6.363 1.00 0.56 O ATOM 0 H TYR A 11 1.396 -6.735 -2.070 1.00 0.33 H new ATOM 0 HA TYR A 11 3.486 -5.669 -3.862 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.149 -5.325 -4.768 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.755 -4.440 -3.307 1.00 0.33 H new ATOM 0 HD1 TYR A 11 2.805 -4.381 -6.389 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.513 -2.160 -2.990 1.00 0.34 H new ATOM 0 HE1 TYR A 11 3.638 -2.315 -7.422 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.358 -0.097 -4.015 1.00 0.40 H new ATOM 0 HH TYR A 11 3.348 0.830 -5.763 1.00 0.56 H new ATOM 162 N GLN A 12 4.331 -4.274 -2.039 1.00 0.27 N ATOM 163 CA GLN A 12 4.892 -3.444 -0.987 1.00 0.28 C ATOM 164 C GLN A 12 5.423 -2.144 -1.585 1.00 0.28 C ATOM 165 O GLN A 12 6.260 -2.158 -2.486 1.00 0.39 O ATOM 166 CB GLN A 12 5.998 -4.198 -0.240 1.00 0.38 C ATOM 167 CG GLN A 12 7.028 -4.846 -1.153 1.00 1.20 C ATOM 168 CD GLN A 12 8.023 -5.708 -0.403 1.00 1.43 C ATOM 169 OE1 GLN A 12 8.356 -5.441 0.752 1.00 1.92 O ATOM 170 NE2 GLN A 12 8.480 -6.765 -1.049 1.00 1.97 N ATOM 0 H GLN A 12 4.984 -4.493 -2.791 1.00 0.27 H new ATOM 0 HA GLN A 12 4.110 -3.202 -0.267 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.506 -3.506 0.431 1.00 0.38 H new ATOM 0 HB3 GLN A 12 5.542 -4.969 0.382 1.00 0.38 H new ATOM 0 HG2 GLN A 12 6.514 -5.456 -1.896 1.00 1.20 H new ATOM 0 HG3 GLN A 12 7.565 -4.068 -1.695 1.00 1.20 H new ATOM 0 HE21 GLN A 12 8.177 -6.948 -2.006 1.00 1.97 H new ATOM 0 HE22 GLN A 12 9.136 -7.398 -0.591 1.00 1.97 H new ATOM 179 N ALA A 13 4.922 -1.026 -1.096 1.00 0.25 N ATOM 180 CA ALA A 13 5.283 0.269 -1.648 1.00 0.27 C ATOM 181 C ALA A 13 6.330 0.958 -0.785 1.00 0.27 C ATOM 182 O ALA A 13 6.222 0.978 0.440 1.00 0.30 O ATOM 183 CB ALA A 13 4.048 1.143 -1.784 1.00 0.30 C ATOM 0 H ALA A 13 4.264 -0.987 -0.318 1.00 0.25 H new ATOM 0 HA ALA A 13 5.714 0.111 -2.637 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.331 2.111 -2.199 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.331 0.659 -2.448 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.594 1.287 -0.803 1.00 0.30 H new ATOM 189 N PRO A 14 7.361 1.532 -1.417 1.00 0.33 N ATOM 190 CA PRO A 14 8.425 2.240 -0.705 1.00 0.36 C ATOM 191 C PRO A 14 7.986 3.628 -0.249 1.00 0.30 C ATOM 192 O PRO A 14 8.762 4.371 0.352 1.00 0.49 O ATOM 193 CB PRO A 14 9.532 2.348 -1.752 1.00 0.52 C ATOM 194 CG PRO A 14 8.815 2.376 -3.058 1.00 0.57 C ATOM 195 CD PRO A 14 7.585 1.524 -2.880 1.00 0.47 C ATOM 0 HA PRO A 14 8.728 1.722 0.205 1.00 0.36 H new ATOM 0 HB2 PRO A 14 10.127 3.250 -1.608 1.00 0.52 H new ATOM 0 HB3 PRO A 14 10.216 1.502 -1.694 1.00 0.52 H new ATOM 0 HG2 PRO A 14 8.546 3.396 -3.333 1.00 0.57 H new ATOM 0 HG3 PRO A 14 9.446 1.987 -3.857 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.731 1.936 -3.418 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.741 0.513 -3.256 1.00 0.47 H new ATOM 203 N ASP A 15 6.734 3.962 -0.533 1.00 0.31 N ATOM 204 CA ASP A 15 6.190 5.276 -0.217 1.00 0.33 C ATOM 205 C ASP A 15 4.788 5.147 0.361 1.00 0.25 C ATOM 206 O ASP A 15 4.050 4.221 0.017 1.00 0.29 O ATOM 207 CB ASP A 15 6.157 6.149 -1.473 1.00 0.51 C ATOM 208 CG ASP A 15 5.543 7.504 -1.227 1.00 1.09 C ATOM 209 OD1 ASP A 15 6.142 8.312 -0.490 1.00 1.93 O ATOM 210 OD2 ASP A 15 4.448 7.763 -1.760 1.00 1.18 O ATOM 0 H ASP A 15 6.070 3.334 -0.986 1.00 0.31 H new ATOM 0 HA ASP A 15 6.833 5.746 0.527 1.00 0.33 H new ATOM 0 HB2 ASP A 15 7.173 6.278 -1.847 1.00 0.51 H new ATOM 0 HB3 ASP A 15 5.593 5.636 -2.252 1.00 0.51 H new ATOM 215 N MET A 16 4.424 6.082 1.226 1.00 0.30 N ATOM 216 CA MET A 16 3.133 6.046 1.898 1.00 0.34 C ATOM 217 C MET A 16 2.029 6.540 0.974 1.00 0.31 C ATOM 218 O MET A 16 0.966 5.926 0.884 1.00 0.31 O ATOM 219 CB MET A 16 3.167 6.899 3.168 1.00 0.52 C ATOM 220 CG MET A 16 1.889 6.817 3.989 1.00 1.06 C ATOM 221 SD MET A 16 1.892 7.945 5.395 1.00 1.40 S ATOM 222 CE MET A 16 1.870 9.529 4.555 1.00 2.26 C ATOM 0 H MET A 16 5.008 6.879 1.480 1.00 0.30 H new ATOM 0 HA MET A 16 2.924 5.012 2.170 1.00 0.34 H new ATOM 0 HB2 MET A 16 4.007 6.583 3.786 1.00 0.52 H new ATOM 0 HB3 MET A 16 3.347 7.938 2.893 1.00 0.52 H new ATOM 0 HG2 MET A 16 1.036 7.043 3.349 1.00 1.06 H new ATOM 0 HG3 MET A 16 1.757 5.796 4.348 1.00 1.06 H new ATOM 0 HE1 MET A 16 1.501 10.297 5.235 1.00 2.26 H new ATOM 0 HE2 MET A 16 2.880 9.784 4.233 1.00 2.26 H new ATOM 0 HE3 MET A 16 1.216 9.471 3.685 1.00 2.26 H new ATOM 232 N ASP A 17 2.300 7.628 0.264 1.00 0.35 N ATOM 233 CA ASP A 17 1.299 8.245 -0.604 1.00 0.42 C ATOM 234 C ASP A 17 0.986 7.329 -1.774 1.00 0.31 C ATOM 235 O ASP A 17 -0.177 7.111 -2.119 1.00 0.27 O ATOM 236 CB ASP A 17 1.794 9.601 -1.114 1.00 0.60 C ATOM 237 CG ASP A 17 0.811 10.272 -2.053 1.00 1.31 C ATOM 238 OD1 ASP A 17 -0.298 10.633 -1.601 1.00 1.58 O ATOM 239 OD2 ASP A 17 1.151 10.471 -3.238 1.00 2.14 O ATOM 0 H ASP A 17 3.203 8.103 0.271 1.00 0.35 H new ATOM 0 HA ASP A 17 0.389 8.403 -0.026 1.00 0.42 H new ATOM 0 HB2 ASP A 17 1.982 10.257 -0.264 1.00 0.60 H new ATOM 0 HB3 ASP A 17 2.745 9.465 -1.628 1.00 0.60 H new ATOM 244 N THR A 18 2.037 6.781 -2.358 1.00 0.34 N ATOM 245 CA THR A 18 1.910 5.822 -3.436 1.00 0.34 C ATOM 246 C THR A 18 1.062 4.622 -2.998 1.00 0.24 C ATOM 247 O THR A 18 0.200 4.150 -3.745 1.00 0.26 O ATOM 248 CB THR A 18 3.299 5.341 -3.890 1.00 0.43 C ATOM 249 OG1 THR A 18 4.131 6.471 -4.193 1.00 0.58 O ATOM 250 CG2 THR A 18 3.201 4.442 -5.112 1.00 0.51 C ATOM 0 H THR A 18 3.001 6.989 -2.097 1.00 0.34 H new ATOM 0 HA THR A 18 1.413 6.315 -4.272 1.00 0.34 H new ATOM 0 HB THR A 18 3.738 4.765 -3.075 1.00 0.43 H new ATOM 0 HG1 THR A 18 4.291 6.988 -3.376 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.199 4.119 -5.407 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.593 3.569 -4.874 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.740 4.992 -5.932 1.00 0.51 H new ATOM 258 N LEU A 19 1.289 4.154 -1.770 1.00 0.20 N ATOM 259 CA LEU A 19 0.549 3.015 -1.244 1.00 0.19 C ATOM 260 C LEU A 19 -0.915 3.372 -1.018 1.00 0.18 C ATOM 261 O LEU A 19 -1.795 2.553 -1.257 1.00 0.22 O ATOM 262 CB LEU A 19 1.160 2.513 0.068 1.00 0.26 C ATOM 263 CG LEU A 19 0.449 1.303 0.681 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.622 0.074 -0.198 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.960 1.033 2.083 1.00 0.46 C ATOM 0 H LEU A 19 1.977 4.546 -1.127 1.00 0.20 H new ATOM 0 HA LEU A 19 0.611 2.220 -1.987 1.00 0.19 H new ATOM 0 HB2 LEU A 19 2.204 2.253 -0.109 1.00 0.26 H new ATOM 0 HB3 LEU A 19 1.152 3.328 0.792 1.00 0.26 H new ATOM 0 HG LEU A 19 -0.615 1.531 0.743 1.00 0.33 H new ATOM 0 HD11 LEU A 19 0.109 -0.774 0.257 1.00 0.43 H new ATOM 0 HD12 LEU A 19 0.198 0.269 -1.183 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.683 -0.155 -0.298 1.00 0.43 H new ATOM 0 HD21 LEU A 19 0.441 0.169 2.499 1.00 0.46 H new ATOM 0 HD22 LEU A 19 2.031 0.831 2.047 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.776 1.904 2.711 1.00 0.46 H new ATOM 277 N GLN A 20 -1.170 4.597 -0.568 1.00 0.19 N ATOM 278 CA GLN A 20 -2.534 5.037 -0.292 1.00 0.25 C ATOM 279 C GLN A 20 -3.382 5.001 -1.557 1.00 0.23 C ATOM 280 O GLN A 20 -4.561 4.665 -1.510 1.00 0.33 O ATOM 281 CB GLN A 20 -2.551 6.439 0.312 1.00 0.35 C ATOM 282 CG GLN A 20 -1.949 6.514 1.705 1.00 0.94 C ATOM 283 CD GLN A 20 -2.582 5.535 2.677 1.00 1.53 C ATOM 284 OE1 GLN A 20 -3.576 5.846 3.334 1.00 1.95 O ATOM 285 NE2 GLN A 20 -1.992 4.354 2.796 1.00 2.46 N ATOM 0 H GLN A 20 -0.454 5.300 -0.387 1.00 0.19 H new ATOM 0 HA GLN A 20 -2.961 4.346 0.435 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -2.005 7.115 -0.346 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -3.580 6.795 0.352 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -0.879 6.316 1.644 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -2.064 7.527 2.091 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -1.170 4.135 2.233 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -2.360 3.664 3.451 1.00 2.46 H new ATOM 294 N ILE A 21 -2.772 5.334 -2.687 1.00 0.19 N ATOM 295 CA ILE A 21 -3.446 5.231 -3.974 1.00 0.26 C ATOM 296 C ILE A 21 -3.715 3.763 -4.308 1.00 0.26 C ATOM 297 O ILE A 21 -4.794 3.403 -4.782 1.00 0.35 O ATOM 298 CB ILE A 21 -2.612 5.877 -5.101 1.00 0.34 C ATOM 299 CG1 ILE A 21 -2.320 7.341 -4.759 1.00 0.39 C ATOM 300 CG2 ILE A 21 -3.342 5.776 -6.434 1.00 0.46 C ATOM 301 CD1 ILE A 21 -1.468 8.054 -5.788 1.00 0.54 C ATOM 0 H ILE A 21 -1.813 5.677 -2.738 1.00 0.19 H new ATOM 0 HA ILE A 21 -4.391 5.769 -3.900 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.668 5.340 -5.190 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -3.265 7.874 -4.652 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.818 7.385 -3.793 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -2.738 6.237 -7.215 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -3.511 4.727 -6.677 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -4.300 6.292 -6.364 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -1.306 9.085 -5.474 1.00 0.54 H new ATOM 0 HD12 ILE A 21 -0.507 7.547 -5.880 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -1.977 8.044 -6.752 1.00 0.54 H new ATOM 313 N HIS A 22 -2.724 2.922 -4.030 1.00 0.22 N ATOM 314 CA HIS A 22 -2.836 1.483 -4.256 1.00 0.26 C ATOM 315 C HIS A 22 -3.954 0.874 -3.402 1.00 0.33 C ATOM 316 O HIS A 22 -4.743 0.064 -3.881 1.00 0.44 O ATOM 317 CB HIS A 22 -1.490 0.806 -3.948 1.00 0.24 C ATOM 318 CG HIS A 22 -1.520 -0.694 -3.993 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.264 -1.438 -5.121 1.00 0.25 N ATOM 320 CD2 HIS A 22 -1.774 -1.588 -3.007 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.369 -2.731 -4.799 1.00 0.27 C ATOM 322 NE2 HIS A 22 -1.679 -2.880 -3.520 1.00 0.29 N ATOM 0 H HIS A 22 -1.826 3.215 -3.644 1.00 0.22 H new ATOM 0 HA HIS A 22 -3.091 1.314 -5.302 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.747 1.163 -4.661 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.158 1.120 -2.958 1.00 0.24 H new ATOM 0 HD2 HIS A 22 -2.013 -1.338 -1.984 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.221 -3.547 -5.491 1.00 0.27 H new ATOM 0 HE2 HIS A 22 -1.819 -3.756 -3.017 1.00 0.29 H new ATOM 330 N VAL A 23 -4.026 1.272 -2.140 1.00 0.32 N ATOM 331 CA VAL A 23 -5.015 0.713 -1.229 1.00 0.46 C ATOM 332 C VAL A 23 -6.314 1.515 -1.237 1.00 0.65 C ATOM 333 O VAL A 23 -7.221 1.242 -0.454 1.00 1.13 O ATOM 334 CB VAL A 23 -4.484 0.623 0.217 1.00 0.47 C ATOM 335 CG1 VAL A 23 -3.293 -0.316 0.296 1.00 1.29 C ATOM 336 CG2 VAL A 23 -4.114 1.997 0.747 1.00 1.39 C ATOM 0 H VAL A 23 -3.415 1.976 -1.725 1.00 0.32 H new ATOM 0 HA VAL A 23 -5.219 -0.294 -1.592 1.00 0.46 H new ATOM 0 HB VAL A 23 -5.281 0.221 0.842 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -2.935 -0.364 1.324 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -3.592 -1.312 -0.031 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -2.495 0.053 -0.349 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -3.743 1.905 1.768 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -3.339 2.434 0.117 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -4.994 2.640 0.737 1.00 1.39 H new ATOM 346 N MET A 24 -6.410 2.486 -2.139 1.00 0.48 N ATOM 347 CA MET A 24 -7.613 3.307 -2.255 1.00 0.65 C ATOM 348 C MET A 24 -8.789 2.471 -2.758 1.00 1.32 C ATOM 349 O MET A 24 -9.944 2.881 -2.662 1.00 1.91 O ATOM 350 CB MET A 24 -7.365 4.501 -3.188 1.00 1.04 C ATOM 351 CG MET A 24 -8.533 5.476 -3.266 1.00 1.54 C ATOM 352 SD MET A 24 -8.953 6.179 -1.659 1.00 2.71 S ATOM 353 CE MET A 24 -10.389 7.163 -2.079 1.00 3.49 C ATOM 0 H MET A 24 -5.671 2.725 -2.800 1.00 0.48 H new ATOM 0 HA MET A 24 -7.862 3.690 -1.265 1.00 0.65 H new ATOM 0 HB2 MET A 24 -6.479 5.037 -2.848 1.00 1.04 H new ATOM 0 HB3 MET A 24 -7.148 4.128 -4.189 1.00 1.04 H new ATOM 0 HG2 MET A 24 -8.285 6.281 -3.958 1.00 1.54 H new ATOM 0 HG3 MET A 24 -9.404 4.963 -3.674 1.00 1.54 H new ATOM 0 HE1 MET A 24 -10.763 7.661 -1.184 1.00 3.49 H new ATOM 0 HE2 MET A 24 -10.113 7.911 -2.822 1.00 3.49 H new ATOM 0 HE3 MET A 24 -11.166 6.517 -2.487 1.00 3.49 H new ATOM 363 N GLU A 25 -8.491 1.286 -3.285 1.00 1.85 N ATOM 364 CA GLU A 25 -9.530 0.370 -3.747 1.00 2.72 C ATOM 365 C GLU A 25 -10.369 -0.127 -2.575 1.00 2.38 C ATOM 366 O GLU A 25 -11.480 -0.629 -2.760 1.00 2.55 O ATOM 367 CB GLU A 25 -8.913 -0.831 -4.466 1.00 3.68 C ATOM 368 CG GLU A 25 -8.063 -0.467 -5.670 1.00 4.58 C ATOM 369 CD GLU A 25 -7.648 -1.689 -6.462 1.00 5.59 C ATOM 370 OE1 GLU A 25 -6.781 -2.450 -5.985 1.00 6.15 O ATOM 371 OE2 GLU A 25 -8.213 -1.908 -7.558 1.00 6.05 O ATOM 0 H GLU A 25 -7.539 0.938 -3.403 1.00 1.85 H new ATOM 0 HA GLU A 25 -10.168 0.916 -4.442 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -8.300 -1.388 -3.758 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -9.713 -1.497 -4.788 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -8.621 0.211 -6.316 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -7.174 0.069 -5.337 1.00 4.58 H new ATOM 378 N PHE A 26 -9.836 0.025 -1.368 1.00 2.32 N ATOM 379 CA PHE A 26 -10.454 -0.542 -0.180 1.00 2.24 C ATOM 380 C PHE A 26 -10.749 0.551 0.839 1.00 2.26 C ATOM 381 O PHE A 26 -9.985 1.505 0.974 1.00 2.69 O ATOM 382 CB PHE A 26 -9.524 -1.589 0.438 1.00 2.52 C ATOM 383 CG PHE A 26 -8.703 -2.322 -0.581 1.00 3.20 C ATOM 384 CD1 PHE A 26 -9.309 -3.102 -1.549 1.00 3.89 C ATOM 385 CD2 PHE A 26 -7.324 -2.206 -0.583 1.00 3.49 C ATOM 386 CE1 PHE A 26 -8.557 -3.754 -2.500 1.00 4.68 C ATOM 387 CE2 PHE A 26 -6.565 -2.855 -1.533 1.00 4.32 C ATOM 388 CZ PHE A 26 -7.180 -3.632 -2.492 1.00 4.85 C ATOM 0 H PHE A 26 -8.973 0.539 -1.188 1.00 2.32 H new ATOM 0 HA PHE A 26 -11.393 -1.016 -0.466 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -8.858 -1.100 1.149 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -10.119 -2.308 1.001 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -10.384 -3.201 -1.559 1.00 3.89 H new ATOM 0 HD2 PHE A 26 -6.838 -1.601 0.168 1.00 3.49 H new ATOM 0 HE1 PHE A 26 -9.042 -4.360 -3.251 1.00 4.68 H new ATOM 0 HE2 PHE A 26 -5.490 -2.755 -1.526 1.00 4.32 H new ATOM 0 HZ PHE A 26 -6.587 -4.144 -3.235 1.00 4.85 H new ATOM 398 N ILE A 27 -11.853 0.407 1.557 1.00 2.48 N ATOM 399 CA ILE A 27 -12.233 1.389 2.564 1.00 2.87 C ATOM 400 C ILE A 27 -11.766 0.950 3.949 1.00 3.16 C ATOM 401 O ILE A 27 -11.675 1.764 4.870 1.00 3.68 O ATOM 402 CB ILE A 27 -13.764 1.660 2.597 1.00 3.42 C ATOM 403 CG1 ILE A 27 -14.564 0.414 3.022 1.00 3.82 C ATOM 404 CG2 ILE A 27 -14.244 2.168 1.244 1.00 4.17 C ATOM 405 CD1 ILE A 27 -14.652 -0.677 1.971 1.00 4.59 C ATOM 0 H ILE A 27 -12.499 -0.376 1.463 1.00 2.48 H new ATOM 0 HA ILE A 27 -11.739 2.319 2.283 1.00 2.87 H new ATOM 0 HB ILE A 27 -13.942 2.430 3.348 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -14.109 -0.003 3.921 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -15.574 0.723 3.290 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -15.317 2.353 1.285 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -13.725 3.095 0.999 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -14.033 1.421 0.479 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -15.234 -1.512 2.361 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -15.137 -0.283 1.078 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -13.649 -1.020 1.718 1.00 4.59 H new