USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 137:sc= -0.854 (180deg=-4.51!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.314 K(o=-0.31,f=-2.1!) USER MOD Single : A 12 SER OG : rot 72:sc= 0.954 USER MOD Single : A 13 ASN : amide:sc= -0.126 K(o=-0.13,f=-1.7!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 140:sc= -0.823! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.0911) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 4 -5.073 1.982 4.172 1.00 0.00 N ATOM 36 CA LYS A 4 -3.846 1.898 5.017 1.00 0.00 C ATOM 37 C LYS A 4 -3.148 0.555 4.795 1.00 0.00 C ATOM 38 O LYS A 4 -3.737 -0.389 4.304 1.00 0.00 O ATOM 39 CB LYS A 4 -4.344 2.019 6.457 1.00 0.00 C ATOM 40 CG LYS A 4 -3.524 3.081 7.194 1.00 0.00 C ATOM 41 CD LYS A 4 -2.787 2.435 8.369 1.00 0.00 C ATOM 42 CE LYS A 4 -3.265 3.064 9.679 1.00 0.00 C ATOM 43 NZ LYS A 4 -2.375 4.239 9.887 1.00 0.00 N ATOM 0 HA LYS A 4 -3.121 2.676 4.775 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.400 2.289 6.466 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.256 1.059 6.965 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.809 3.541 6.512 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.178 3.875 7.554 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.971 1.361 8.381 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.712 2.573 8.258 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.310 3.367 9.614 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.188 2.359 10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.641 4.724 10.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.387 3.919 9.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.474 4.896 9.087 1.00 0.00 H new ATOM 57 N PHE A 5 -1.896 0.459 5.147 1.00 0.00 N ATOM 58 CA PHE A 5 -1.161 -0.820 4.949 1.00 0.00 C ATOM 59 C PHE A 5 -2.028 -2.008 5.359 1.00 0.00 C ATOM 60 O PHE A 5 -2.930 -1.887 6.163 1.00 0.00 O ATOM 61 CB PHE A 5 0.061 -0.729 5.857 1.00 0.00 C ATOM 62 CG PHE A 5 0.825 -2.034 5.817 1.00 0.00 C ATOM 63 CD1 PHE A 5 1.824 -2.230 4.857 1.00 0.00 C ATOM 64 CD2 PHE A 5 0.546 -3.042 6.750 1.00 0.00 C ATOM 65 CE1 PHE A 5 2.543 -3.429 4.829 1.00 0.00 C ATOM 66 CE2 PHE A 5 1.270 -4.240 6.723 1.00 0.00 C ATOM 67 CZ PHE A 5 2.267 -4.432 5.762 1.00 0.00 C ATOM 0 H PHE A 5 -1.350 1.213 5.564 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.888 -0.968 3.904 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.704 0.090 5.536 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.249 -0.509 6.879 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.040 -1.455 4.137 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.227 -2.895 7.489 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.312 -3.580 4.086 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.058 -5.015 7.444 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.825 -5.357 5.741 1.00 0.00 H new ATOM 77 N MET A 6 -1.747 -3.159 4.817 1.00 0.00 N ATOM 78 CA MET A 6 -2.532 -4.377 5.166 1.00 0.00 C ATOM 79 C MET A 6 -3.925 -4.328 4.534 1.00 0.00 C ATOM 80 O MET A 6 -4.712 -5.244 4.677 1.00 0.00 O ATOM 81 CB MET A 6 -2.628 -4.380 6.694 1.00 0.00 C ATOM 82 CG MET A 6 -2.752 -5.820 7.196 1.00 0.00 C ATOM 83 SD MET A 6 -2.407 -5.871 8.973 1.00 0.00 S ATOM 84 CE MET A 6 -0.694 -6.440 8.852 1.00 0.00 C ATOM 0 H MET A 6 -0.999 -3.310 4.140 1.00 0.00 H new ATOM 0 HA MET A 6 -2.055 -5.283 4.791 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.745 -3.908 7.125 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.490 -3.796 7.016 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.754 -6.200 6.998 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.055 -6.465 6.661 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.075 -5.881 9.554 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.646 -7.502 9.092 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.328 -6.280 7.838 1.00 0.00 H new ATOM 94 N TRP A 7 -4.239 -3.275 3.836 1.00 0.00 N ATOM 95 CA TRP A 7 -5.583 -3.184 3.199 1.00 0.00 C ATOM 96 C TRP A 7 -5.633 -4.035 1.927 1.00 0.00 C ATOM 97 O TRP A 7 -4.800 -3.906 1.050 1.00 0.00 O ATOM 98 CB TRP A 7 -5.762 -1.709 2.844 1.00 0.00 C ATOM 99 CG TRP A 7 -6.437 -0.998 3.967 1.00 0.00 C ATOM 100 CD1 TRP A 7 -6.137 -1.136 5.278 1.00 0.00 C ATOM 101 CD2 TRP A 7 -7.519 -0.036 3.895 1.00 0.00 C ATOM 102 NE1 TRP A 7 -6.978 -0.315 6.014 1.00 0.00 N ATOM 103 CE2 TRP A 7 -7.845 0.380 5.202 1.00 0.00 C ATOM 104 CE3 TRP A 7 -8.241 0.507 2.825 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -8.853 1.302 5.446 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -9.263 1.442 3.060 1.00 0.00 C ATOM 107 CH2 TRP A 7 -9.569 1.840 4.370 1.00 0.00 C ATOM 0 H TRP A 7 -3.626 -2.475 3.678 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.368 -3.548 3.862 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.792 -1.253 2.644 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.353 -1.614 1.933 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.370 -1.779 5.684 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.957 -0.236 7.031 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.011 0.205 1.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.083 1.602 6.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.815 1.856 2.229 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.355 2.559 4.548 1.00 0.00 H new ATOM 118 N LYS A 8 -6.614 -4.893 1.813 1.00 0.00 N ATOM 119 CA LYS A 8 -6.723 -5.731 0.586 1.00 0.00 C ATOM 120 C LYS A 8 -6.581 -4.834 -0.640 1.00 0.00 C ATOM 121 O LYS A 8 -7.132 -3.751 -0.692 1.00 0.00 O ATOM 122 CB LYS A 8 -8.121 -6.352 0.646 1.00 0.00 C ATOM 123 CG LYS A 8 -8.121 -7.518 1.638 1.00 0.00 C ATOM 124 CD LYS A 8 -9.454 -7.553 2.388 1.00 0.00 C ATOM 125 CE LYS A 8 -9.200 -7.872 3.864 1.00 0.00 C ATOM 126 NZ LYS A 8 -10.523 -7.716 4.532 1.00 0.00 N ATOM 0 H LYS A 8 -7.339 -5.048 2.513 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.952 -6.499 0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.851 -5.602 0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.418 -6.702 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.965 -8.458 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.298 -7.408 2.344 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.962 -6.593 2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.111 -8.305 1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.814 -8.884 3.987 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.461 -7.194 4.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.425 -7.919 5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.863 -6.741 4.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.205 -8.378 4.110 1.00 0.00 H new ATOM 140 N CYS A 9 -5.834 -5.253 -1.618 1.00 0.00 N ATOM 141 CA CYS A 9 -5.651 -4.391 -2.816 1.00 0.00 C ATOM 142 C CYS A 9 -5.919 -5.162 -4.105 1.00 0.00 C ATOM 143 O CYS A 9 -5.759 -6.364 -4.175 1.00 0.00 O ATOM 144 CB CYS A 9 -4.188 -3.966 -2.755 1.00 0.00 C ATOM 145 SG CYS A 9 -3.147 -5.438 -2.595 1.00 0.00 S ATOM 0 H CYS A 9 -5.345 -6.148 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.342 -3.548 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.920 -3.412 -3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.026 -3.298 -1.909 1.00 0.00 H new ATOM 150 N LYS A 10 -6.303 -4.462 -5.134 1.00 0.00 N ATOM 151 CA LYS A 10 -6.561 -5.121 -6.441 1.00 0.00 C ATOM 152 C LYS A 10 -5.341 -4.927 -7.336 1.00 0.00 C ATOM 153 O LYS A 10 -5.053 -5.720 -8.210 1.00 0.00 O ATOM 154 CB LYS A 10 -7.769 -4.388 -7.017 1.00 0.00 C ATOM 155 CG LYS A 10 -7.436 -2.903 -7.183 1.00 0.00 C ATOM 156 CD LYS A 10 -8.493 -2.236 -8.066 1.00 0.00 C ATOM 157 CE LYS A 10 -9.890 -2.617 -7.569 1.00 0.00 C ATOM 158 NZ LYS A 10 -10.826 -1.959 -8.522 1.00 0.00 N ATOM 0 H LYS A 10 -6.450 -3.453 -5.124 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.746 -6.192 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.044 -4.819 -7.979 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.628 -4.507 -6.357 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.402 -2.416 -6.208 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.449 -2.789 -7.631 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.370 -1.153 -8.043 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.366 -2.549 -9.102 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.027 -3.698 -7.564 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.055 -2.270 -6.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.807 -2.173 -8.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.677 -0.930 -8.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.649 -2.314 -9.483 1.00 0.00 H new ATOM 172 N ASN A 11 -4.620 -3.865 -7.109 1.00 0.00 N ATOM 173 CA ASN A 11 -3.405 -3.585 -7.924 1.00 0.00 C ATOM 174 C ASN A 11 -2.666 -2.367 -7.367 1.00 0.00 C ATOM 175 O ASN A 11 -1.454 -2.287 -7.422 1.00 0.00 O ATOM 176 CB ASN A 11 -3.926 -3.302 -9.335 1.00 0.00 C ATOM 177 CG ASN A 11 -3.095 -4.085 -10.353 1.00 0.00 C ATOM 178 OD1 ASN A 11 -2.568 -5.136 -10.045 1.00 0.00 O ATOM 179 ND2 ASN A 11 -2.954 -3.614 -11.561 1.00 0.00 N ATOM 0 H ASN A 11 -4.822 -3.173 -6.387 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.700 -4.416 -7.913 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.975 -3.587 -9.410 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.869 -2.234 -9.548 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.401 -4.128 -12.247 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.396 -2.732 -11.819 1.00 0.00 H new ATOM 186 N SER A 12 -3.385 -1.418 -6.826 1.00 0.00 N ATOM 187 CA SER A 12 -2.731 -0.202 -6.260 1.00 0.00 C ATOM 188 C SER A 12 -3.765 0.899 -5.990 1.00 0.00 C ATOM 189 O SER A 12 -3.533 1.801 -5.210 1.00 0.00 O ATOM 190 CB SER A 12 -1.744 0.255 -7.332 1.00 0.00 C ATOM 191 OG SER A 12 -0.418 -0.018 -6.898 1.00 0.00 O ATOM 0 H SER A 12 -4.402 -1.434 -6.752 1.00 0.00 H new ATOM 0 HA SER A 12 -2.242 -0.414 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.945 -0.261 -8.271 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.864 1.322 -7.522 1.00 0.00 H new ATOM 0 HG SER A 12 -0.256 -0.984 -6.930 1.00 0.00 H new ATOM 197 N ASN A 13 -4.898 0.842 -6.636 1.00 0.00 N ATOM 198 CA ASN A 13 -5.937 1.894 -6.425 1.00 0.00 C ATOM 199 C ASN A 13 -6.383 1.931 -4.961 1.00 0.00 C ATOM 200 O ASN A 13 -7.053 2.849 -4.532 1.00 0.00 O ATOM 201 CB ASN A 13 -7.101 1.484 -7.327 1.00 0.00 C ATOM 202 CG ASN A 13 -6.951 2.159 -8.692 1.00 0.00 C ATOM 203 OD1 ASN A 13 -6.453 3.264 -8.785 1.00 0.00 O ATOM 204 ND2 ASN A 13 -7.364 1.538 -9.762 1.00 0.00 N ATOM 0 H ASN A 13 -5.151 0.112 -7.302 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.562 2.890 -6.661 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.119 0.401 -7.445 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.048 1.771 -6.870 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.269 1.980 -10.677 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.782 0.611 -9.684 1.00 0.00 H new ATOM 211 N ASP A 14 -6.025 0.941 -4.193 1.00 0.00 N ATOM 212 CA ASP A 14 -6.442 0.931 -2.759 1.00 0.00 C ATOM 213 C ASP A 14 -5.265 1.301 -1.850 1.00 0.00 C ATOM 214 O ASP A 14 -5.439 1.580 -0.680 1.00 0.00 O ATOM 215 CB ASP A 14 -6.896 -0.504 -2.490 1.00 0.00 C ATOM 216 CG ASP A 14 -8.422 -0.580 -2.564 1.00 0.00 C ATOM 217 OD1 ASP A 14 -8.931 -0.826 -3.644 1.00 0.00 O ATOM 218 OD2 ASP A 14 -9.054 -0.392 -1.537 1.00 0.00 O ATOM 0 H ASP A 14 -5.465 0.142 -4.491 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.230 1.656 -2.558 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.452 -1.180 -3.221 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.553 -0.827 -1.507 1.00 0.00 H new ATOM 223 N CYS A 15 -4.069 1.297 -2.373 1.00 0.00 N ATOM 224 CA CYS A 15 -2.886 1.639 -1.533 1.00 0.00 C ATOM 225 C CYS A 15 -2.730 3.154 -1.392 1.00 0.00 C ATOM 226 O CYS A 15 -2.725 3.885 -2.361 1.00 0.00 O ATOM 227 CB CYS A 15 -1.701 1.040 -2.283 1.00 0.00 C ATOM 228 SG CYS A 15 -1.997 -0.725 -2.538 1.00 0.00 S ATOM 0 H CYS A 15 -3.860 1.072 -3.346 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.976 1.251 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.569 1.542 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.782 1.190 -1.716 1.00 0.00 H new ATOM 233 N CYS A 16 -2.596 3.625 -0.181 1.00 0.00 N ATOM 234 CA CYS A 16 -2.433 5.089 0.043 1.00 0.00 C ATOM 235 C CYS A 16 -1.134 5.581 -0.598 1.00 0.00 C ATOM 236 O CYS A 16 -0.320 4.803 -1.051 1.00 0.00 O ATOM 237 CB CYS A 16 -2.365 5.251 1.561 1.00 0.00 C ATOM 238 SG CYS A 16 -3.973 5.790 2.190 1.00 0.00 S ATOM 0 H CYS A 16 -2.593 3.056 0.665 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.247 5.665 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.080 4.306 2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.598 5.979 1.825 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.911 5.924 3.482 1.00 0.00 H new ATOM 243 N LYS A 17 -0.933 6.870 -0.635 1.00 0.00 N ATOM 244 CA LYS A 17 0.313 7.411 -1.239 1.00 0.00 C ATOM 245 C LYS A 17 1.526 6.646 -0.703 1.00 0.00 C ATOM 246 O LYS A 17 1.529 6.179 0.418 1.00 0.00 O ATOM 247 CB LYS A 17 0.363 8.875 -0.801 1.00 0.00 C ATOM 248 CG LYS A 17 1.386 9.630 -1.653 1.00 0.00 C ATOM 249 CD LYS A 17 0.787 9.924 -3.031 1.00 0.00 C ATOM 250 CE LYS A 17 1.898 10.355 -3.991 1.00 0.00 C ATOM 251 NZ LYS A 17 2.259 9.121 -4.742 1.00 0.00 N ATOM 0 H LYS A 17 -1.579 7.571 -0.272 1.00 0.00 H new ATOM 0 HA LYS A 17 0.327 7.313 -2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.621 9.331 -0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.633 8.941 0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.668 10.561 -1.161 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.295 9.038 -1.759 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.283 9.038 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.035 10.709 -2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.555 11.141 -4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.756 10.752 -3.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.016 9.337 -5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.588 8.393 -4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.425 8.770 -5.254 1.00 0.00 H new ATOM 265 N ASP A 18 2.552 6.507 -1.498 1.00 0.00 N ATOM 266 CA ASP A 18 3.763 5.768 -1.036 1.00 0.00 C ATOM 267 C ASP A 18 3.390 4.336 -0.645 1.00 0.00 C ATOM 268 O ASP A 18 4.159 3.631 -0.020 1.00 0.00 O ATOM 269 CB ASP A 18 4.271 6.550 0.178 1.00 0.00 C ATOM 270 CG ASP A 18 5.189 7.679 -0.292 1.00 0.00 C ATOM 271 OD1 ASP A 18 4.773 8.435 -1.154 1.00 0.00 O ATOM 272 OD2 ASP A 18 6.294 7.769 0.218 1.00 0.00 O ATOM 0 H ASP A 18 2.605 6.873 -2.448 1.00 0.00 H new ATOM 0 HA ASP A 18 4.524 5.694 -1.813 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.430 6.959 0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.810 5.885 0.853 1.00 0.00 H new ATOM 277 N LEU A 19 2.221 3.896 -1.020 1.00 0.00 N ATOM 278 CA LEU A 19 1.800 2.506 -0.685 1.00 0.00 C ATOM 279 C LEU A 19 1.442 1.762 -1.971 1.00 0.00 C ATOM 280 O LEU A 19 0.923 2.337 -2.906 1.00 0.00 O ATOM 281 CB LEU A 19 0.569 2.659 0.215 1.00 0.00 C ATOM 282 CG LEU A 19 0.464 1.458 1.163 1.00 0.00 C ATOM 283 CD1 LEU A 19 1.618 1.492 2.166 1.00 0.00 C ATOM 284 CD2 LEU A 19 -0.863 1.525 1.922 1.00 0.00 C ATOM 0 H LEU A 19 1.537 4.440 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 19 2.586 1.938 -0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.640 3.582 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.332 2.732 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 19 0.512 0.536 0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.541 0.638 2.838 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.567 1.448 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.570 2.414 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.940 0.672 2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.906 2.449 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.690 1.502 1.212 1.00 0.00 H new ATOM 296 N VAL A 20 1.723 0.492 -2.033 1.00 0.00 N ATOM 297 CA VAL A 20 1.404 -0.273 -3.270 1.00 0.00 C ATOM 298 C VAL A 20 0.923 -1.680 -2.923 1.00 0.00 C ATOM 299 O VAL A 20 1.300 -2.249 -1.919 1.00 0.00 O ATOM 300 CB VAL A 20 2.720 -0.341 -4.042 1.00 0.00 C ATOM 301 CG1 VAL A 20 3.108 1.060 -4.518 1.00 0.00 C ATOM 302 CG2 VAL A 20 3.819 -0.892 -3.131 1.00 0.00 C ATOM 0 H VAL A 20 2.158 -0.048 -1.285 1.00 0.00 H new ATOM 0 HA VAL A 20 0.609 0.199 -3.847 1.00 0.00 H new ATOM 0 HB VAL A 20 2.600 -0.997 -4.904 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.047 1.010 -5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.326 1.453 -5.168 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.227 1.717 -3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.758 -0.940 -3.682 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.938 -0.237 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.545 -1.891 -2.793 1.00 0.00 H new ATOM 312 N CYS A 21 0.096 -2.248 -3.755 1.00 0.00 N ATOM 313 CA CYS A 21 -0.404 -3.622 -3.483 1.00 0.00 C ATOM 314 C CYS A 21 0.741 -4.627 -3.627 1.00 0.00 C ATOM 315 O CYS A 21 1.583 -4.500 -4.494 1.00 0.00 O ATOM 316 CB CYS A 21 -1.477 -3.861 -4.544 1.00 0.00 C ATOM 317 SG CYS A 21 -2.152 -5.527 -4.350 1.00 0.00 S ATOM 0 H CYS A 21 -0.255 -1.819 -4.612 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.801 -3.737 -2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.271 -3.121 -4.447 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.052 -3.743 -5.541 1.00 0.00 H new ATOM 322 N SER A 22 0.790 -5.621 -2.782 1.00 0.00 N ATOM 323 CA SER A 22 1.894 -6.616 -2.878 1.00 0.00 C ATOM 324 C SER A 22 1.359 -8.039 -2.701 1.00 0.00 C ATOM 325 O SER A 22 0.770 -8.370 -1.687 1.00 0.00 O ATOM 326 CB SER A 22 2.841 -6.265 -1.733 1.00 0.00 C ATOM 327 OG SER A 22 3.444 -7.454 -1.241 1.00 0.00 O ATOM 0 H SER A 22 0.117 -5.786 -2.034 1.00 0.00 H new ATOM 0 HA SER A 22 2.386 -6.583 -3.850 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.607 -5.571 -2.079 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.294 -5.763 -0.934 1.00 0.00 H new ATOM 0 HG SER A 22 4.389 -7.285 -1.045 1.00 0.00 H new ATOM 333 N SER A 23 1.569 -8.881 -3.680 1.00 0.00 N ATOM 334 CA SER A 23 1.092 -10.282 -3.579 1.00 0.00 C ATOM 335 C SER A 23 1.906 -11.026 -2.520 1.00 0.00 C ATOM 336 O SER A 23 1.473 -12.018 -1.967 1.00 0.00 O ATOM 337 CB SER A 23 1.334 -10.889 -4.961 1.00 0.00 C ATOM 338 OG SER A 23 0.595 -12.099 -5.075 1.00 0.00 O ATOM 0 H SER A 23 2.054 -8.652 -4.548 1.00 0.00 H new ATOM 0 HA SER A 23 0.043 -10.345 -3.289 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.029 -10.188 -5.738 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.397 -11.083 -5.106 1.00 0.00 H new ATOM 0 HG SER A 23 0.745 -12.492 -5.960 1.00 0.00 H new ATOM 344 N ARG A 24 3.085 -10.546 -2.231 1.00 0.00 N ATOM 345 CA ARG A 24 3.934 -11.210 -1.203 1.00 0.00 C ATOM 346 C ARG A 24 3.449 -10.806 0.184 1.00 0.00 C ATOM 347 O ARG A 24 3.399 -11.603 1.100 1.00 0.00 O ATOM 348 CB ARG A 24 5.345 -10.679 -1.454 1.00 0.00 C ATOM 349 CG ARG A 24 6.373 -11.669 -0.903 1.00 0.00 C ATOM 350 CD ARG A 24 6.542 -11.442 0.601 1.00 0.00 C ATOM 351 NE ARG A 24 7.997 -11.633 0.861 1.00 0.00 N ATOM 352 CZ ARG A 24 8.505 -12.835 0.881 1.00 0.00 C ATOM 353 NH1 ARG A 24 7.819 -13.827 1.380 1.00 0.00 N ATOM 354 NH2 ARG A 24 9.702 -13.043 0.405 1.00 0.00 N ATOM 0 H ARG A 24 3.497 -9.720 -2.664 1.00 0.00 H new ATOM 0 HA ARG A 24 3.898 -12.298 -1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.504 -10.531 -2.522 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.469 -9.707 -0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.048 -12.692 -1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.328 -11.539 -1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.218 -10.441 0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.943 -12.148 1.176 1.00 0.00 H new ATOM 0 HE ARG A 24 8.596 -10.824 1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.885 -13.663 1.755 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.217 -14.766 1.395 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.239 -12.267 0.018 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.101 -13.982 0.420 1.00 0.00 H new ATOM 368 N TRP A 25 3.079 -9.569 0.336 1.00 0.00 N ATOM 369 CA TRP A 25 2.577 -9.095 1.654 1.00 0.00 C ATOM 370 C TRP A 25 1.055 -9.254 1.712 1.00 0.00 C ATOM 371 O TRP A 25 0.458 -9.192 2.766 1.00 0.00 O ATOM 372 CB TRP A 25 2.988 -7.626 1.727 1.00 0.00 C ATOM 373 CG TRP A 25 4.480 -7.540 1.769 1.00 0.00 C ATOM 374 CD1 TRP A 25 5.254 -6.955 0.826 1.00 0.00 C ATOM 375 CD2 TRP A 25 5.392 -8.054 2.783 1.00 0.00 C ATOM 376 NE1 TRP A 25 6.580 -7.073 1.201 1.00 0.00 N ATOM 377 CE2 TRP A 25 6.713 -7.740 2.394 1.00 0.00 C ATOM 378 CE3 TRP A 25 5.206 -8.752 3.991 1.00 0.00 C ATOM 379 CZ2 TRP A 25 7.809 -8.100 3.163 1.00 0.00 C ATOM 380 CZ3 TRP A 25 6.313 -9.120 4.774 1.00 0.00 C ATOM 381 CH2 TRP A 25 7.614 -8.794 4.361 1.00 0.00 C ATOM 0 H TRP A 25 3.102 -8.861 -0.398 1.00 0.00 H new ATOM 0 HA TRP A 25 2.983 -9.661 2.493 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.604 -7.084 0.863 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.559 -7.158 2.613 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.895 -6.475 -0.072 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.363 -6.709 0.658 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.208 -9.006 4.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.807 -7.846 2.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 6.162 -9.657 5.699 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.462 -9.078 4.967 1.00 0.00 H new ATOM 392 N LYS A 26 0.436 -9.483 0.582 1.00 0.00 N ATOM 393 CA LYS A 26 -1.047 -9.682 0.546 1.00 0.00 C ATOM 394 C LYS A 26 -1.800 -8.372 0.822 1.00 0.00 C ATOM 395 O LYS A 26 -2.916 -8.389 1.302 1.00 0.00 O ATOM 396 CB LYS A 26 -1.318 -10.745 1.636 1.00 0.00 C ATOM 397 CG LYS A 26 -1.903 -10.106 2.909 1.00 0.00 C ATOM 398 CD LYS A 26 -1.308 -10.762 4.158 1.00 0.00 C ATOM 399 CE LYS A 26 -1.299 -12.287 4.001 1.00 0.00 C ATOM 400 NZ LYS A 26 -2.725 -12.696 4.136 1.00 0.00 N ATOM 0 H LYS A 26 0.898 -9.541 -0.326 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.398 -10.004 -0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.010 -11.494 1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.391 -11.263 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.692 -9.037 2.917 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.987 -10.217 2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.293 -10.400 4.320 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.890 -10.483 5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.894 -12.582 3.033 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.679 -12.759 4.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.781 -13.591 4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.250 -11.959 4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.140 -12.824 3.191 1.00 0.00 H new ATOM 414 N TRP A 27 -1.220 -7.244 0.526 1.00 0.00 N ATOM 415 CA TRP A 27 -1.939 -5.966 0.793 1.00 0.00 C ATOM 416 C TRP A 27 -1.081 -4.764 0.398 1.00 0.00 C ATOM 417 O TRP A 27 0.037 -4.906 -0.057 1.00 0.00 O ATOM 418 CB TRP A 27 -2.207 -5.956 2.308 1.00 0.00 C ATOM 419 CG TRP A 27 -0.932 -6.163 3.077 1.00 0.00 C ATOM 420 CD1 TRP A 27 0.233 -5.512 2.854 1.00 0.00 C ATOM 421 CD2 TRP A 27 -0.683 -7.043 4.219 1.00 0.00 C ATOM 422 NE1 TRP A 27 1.179 -5.957 3.755 1.00 0.00 N ATOM 423 CE2 TRP A 27 0.666 -6.893 4.614 1.00 0.00 C ATOM 424 CE3 TRP A 27 -1.480 -7.952 4.936 1.00 0.00 C ATOM 425 CZ2 TRP A 27 1.206 -7.609 5.675 1.00 0.00 C ATOM 426 CZ3 TRP A 27 -0.938 -8.677 6.011 1.00 0.00 C ATOM 427 CH2 TRP A 27 0.403 -8.507 6.379 1.00 0.00 C ATOM 0 H TRP A 27 -0.291 -7.150 0.116 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.860 -5.898 0.214 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.660 -5.007 2.595 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.921 -6.740 2.561 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.396 -4.764 2.093 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.144 -5.628 3.779 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.514 -8.094 4.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.240 -7.471 5.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.560 -9.370 6.558 1.00 0.00 H new ATOM 0 HH2 TRP A 27 0.814 -9.069 7.205 1.00 0.00 H new ATOM 438 N CYS A 28 -1.591 -3.578 0.589 1.00 0.00 N ATOM 439 CA CYS A 28 -0.800 -2.363 0.250 1.00 0.00 C ATOM 440 C CYS A 28 0.382 -2.248 1.216 1.00 0.00 C ATOM 441 O CYS A 28 0.209 -2.014 2.395 1.00 0.00 O ATOM 442 CB CYS A 28 -1.780 -1.204 0.429 1.00 0.00 C ATOM 443 SG CYS A 28 -3.017 -1.280 -0.887 1.00 0.00 S ATOM 0 H CYS A 28 -2.522 -3.399 0.965 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.386 -2.381 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.262 -1.265 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.250 -0.252 0.394 1.00 0.00 H new ATOM 448 N VAL A 29 1.578 -2.437 0.731 1.00 0.00 N ATOM 449 CA VAL A 29 2.762 -2.369 1.638 1.00 0.00 C ATOM 450 C VAL A 29 3.370 -0.965 1.667 1.00 0.00 C ATOM 451 O VAL A 29 3.189 -0.172 0.764 1.00 0.00 O ATOM 452 CB VAL A 29 3.764 -3.376 1.069 1.00 0.00 C ATOM 453 CG1 VAL A 29 3.245 -4.794 1.309 1.00 0.00 C ATOM 454 CG2 VAL A 29 3.936 -3.145 -0.436 1.00 0.00 C ATOM 0 H VAL A 29 1.788 -2.634 -0.247 1.00 0.00 H new ATOM 0 HA VAL A 29 2.484 -2.598 2.667 1.00 0.00 H new ATOM 0 HB VAL A 29 4.727 -3.247 1.564 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.956 -5.515 0.905 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.127 -4.962 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.282 -4.918 0.814 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.650 -3.865 -0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.976 -3.272 -0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.304 -2.134 -0.609 1.00 0.00 H new ATOM 464 N LEU A 30 4.094 -0.662 2.711 1.00 0.00 N ATOM 465 CA LEU A 30 4.731 0.681 2.831 1.00 0.00 C ATOM 466 C LEU A 30 5.810 0.849 1.760 1.00 0.00 C ATOM 467 O LEU A 30 6.956 0.499 1.959 1.00 0.00 O ATOM 468 CB LEU A 30 5.356 0.692 4.226 1.00 0.00 C ATOM 469 CG LEU A 30 4.275 0.423 5.275 1.00 0.00 C ATOM 470 CD1 LEU A 30 4.934 0.129 6.624 1.00 0.00 C ATOM 471 CD2 LEU A 30 3.378 1.656 5.405 1.00 0.00 C ATOM 0 H LEU A 30 4.273 -1.293 3.492 1.00 0.00 H new ATOM 0 HA LEU A 30 4.018 1.494 2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.137 -0.065 4.292 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.829 1.655 4.416 1.00 0.00 H new ATOM 0 HG LEU A 30 3.676 -0.435 4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.164 -0.063 7.371 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.576 -0.747 6.532 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.532 0.987 6.931 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.607 1.468 6.152 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.979 2.512 5.712 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.909 1.868 4.444 1.00 0.00 H new