USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 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 152:sc= -3.34! (180deg=-4.32!) 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= -0.0907 X(o=-0.091,f=-0.0028) USER MOD Single : A 12 SER OG : rot 70:sc= 0.66 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.175! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 4 -4.996 1.899 4.541 1.00 0.00 N ATOM 36 CA LYS A 4 -3.778 1.788 5.392 1.00 0.00 C ATOM 37 C LYS A 4 -3.056 0.471 5.096 1.00 0.00 C ATOM 38 O LYS A 4 -3.644 -0.468 4.598 1.00 0.00 O ATOM 39 CB LYS A 4 -4.296 1.804 6.830 1.00 0.00 C ATOM 40 CG LYS A 4 -3.137 1.533 7.790 1.00 0.00 C ATOM 41 CD LYS A 4 -2.169 2.716 7.771 1.00 0.00 C ATOM 42 CE LYS A 4 -0.905 2.357 8.555 1.00 0.00 C ATOM 43 NZ LYS A 4 -0.177 3.646 8.727 1.00 0.00 N ATOM 0 HA LYS A 4 -3.067 2.593 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.750 2.769 7.054 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.072 1.049 6.957 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.517 1.377 8.800 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.617 0.620 7.500 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.911 2.972 6.743 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.643 3.594 8.209 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.152 1.912 9.519 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.298 1.631 8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.702 3.480 9.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.051 4.043 7.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.776 4.316 9.251 1.00 0.00 H new ATOM 57 N PHE A 5 -1.788 0.394 5.397 1.00 0.00 N ATOM 58 CA PHE A 5 -1.038 -0.864 5.127 1.00 0.00 C ATOM 59 C PHE A 5 -1.877 -2.076 5.526 1.00 0.00 C ATOM 60 O PHE A 5 -2.792 -1.979 6.319 1.00 0.00 O ATOM 61 CB PHE A 5 0.217 -0.780 5.996 1.00 0.00 C ATOM 62 CG PHE A 5 1.082 -2.003 5.768 1.00 0.00 C ATOM 63 CD1 PHE A 5 0.750 -3.228 6.365 1.00 0.00 C ATOM 64 CD2 PHE A 5 2.228 -1.905 4.970 1.00 0.00 C ATOM 65 CE1 PHE A 5 1.565 -4.349 6.162 1.00 0.00 C ATOM 66 CE2 PHE A 5 3.040 -3.026 4.766 1.00 0.00 C ATOM 67 CZ PHE A 5 2.711 -4.246 5.363 1.00 0.00 C ATOM 0 H PHE A 5 -1.241 1.146 5.817 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.795 -0.975 4.070 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.778 0.123 5.755 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.062 -0.711 7.048 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.134 -3.307 6.981 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.486 -0.962 4.511 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.310 -5.293 6.621 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.921 -2.948 4.147 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.341 -5.110 5.208 1.00 0.00 H new ATOM 77 N MET A 6 -1.564 -3.214 4.978 1.00 0.00 N ATOM 78 CA MET A 6 -2.321 -4.455 5.310 1.00 0.00 C ATOM 79 C MET A 6 -3.740 -4.400 4.736 1.00 0.00 C ATOM 80 O MET A 6 -4.530 -5.302 4.933 1.00 0.00 O ATOM 81 CB MET A 6 -2.361 -4.521 6.840 1.00 0.00 C ATOM 82 CG MET A 6 -1.543 -5.723 7.321 1.00 0.00 C ATOM 83 SD MET A 6 -0.923 -5.398 8.992 1.00 0.00 S ATOM 84 CE MET A 6 0.642 -6.295 8.837 1.00 0.00 C ATOM 0 H MET A 6 -0.807 -3.341 4.306 1.00 0.00 H new ATOM 0 HA MET A 6 -1.845 -5.337 4.881 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.960 -3.601 7.265 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.392 -4.608 7.184 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.160 -6.621 7.318 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.711 -5.906 6.641 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.383 -5.851 9.502 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.491 -7.340 9.108 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.996 -6.235 7.808 1.00 0.00 H new ATOM 94 N TRP A 7 -4.073 -3.356 4.030 1.00 0.00 N ATOM 95 CA TRP A 7 -5.444 -3.257 3.455 1.00 0.00 C ATOM 96 C TRP A 7 -5.573 -4.112 2.189 1.00 0.00 C ATOM 97 O TRP A 7 -4.677 -4.166 1.368 1.00 0.00 O ATOM 98 CB TRP A 7 -5.628 -1.783 3.107 1.00 0.00 C ATOM 99 CG TRP A 7 -6.278 -1.080 4.246 1.00 0.00 C ATOM 100 CD1 TRP A 7 -5.925 -1.199 5.546 1.00 0.00 C ATOM 101 CD2 TRP A 7 -7.387 -0.150 4.206 1.00 0.00 C ATOM 102 NE1 TRP A 7 -6.763 -0.398 6.307 1.00 0.00 N ATOM 103 CE2 TRP A 7 -7.677 0.265 5.523 1.00 0.00 C ATOM 104 CE3 TRP A 7 -8.161 0.365 3.160 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -8.703 1.161 5.797 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -9.201 1.272 3.425 1.00 0.00 C ATOM 107 CH2 TRP A 7 -9.471 1.669 4.744 1.00 0.00 C ATOM 0 H TRP A 7 -3.457 -2.569 3.826 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.196 -3.617 4.157 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.662 -1.327 2.888 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.238 -1.684 2.209 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.124 -1.815 5.928 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.708 -0.312 7.322 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.958 0.064 2.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.906 1.463 6.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.794 1.665 2.612 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.271 2.366 4.946 1.00 0.00 H new ATOM 118 N LYS A 8 -6.694 -4.764 2.025 1.00 0.00 N ATOM 119 CA LYS A 8 -6.914 -5.605 0.813 1.00 0.00 C ATOM 120 C LYS A 8 -6.787 -4.740 -0.442 1.00 0.00 C ATOM 121 O LYS A 8 -7.327 -3.654 -0.511 1.00 0.00 O ATOM 122 CB LYS A 8 -8.345 -6.128 0.953 1.00 0.00 C ATOM 123 CG LYS A 8 -8.321 -7.629 1.247 1.00 0.00 C ATOM 124 CD LYS A 8 -7.525 -7.887 2.526 1.00 0.00 C ATOM 125 CE LYS A 8 -6.581 -9.070 2.303 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.232 -9.548 3.669 1.00 0.00 N ATOM 0 H LYS A 8 -7.472 -4.749 2.684 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.189 -6.415 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.859 -5.599 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.903 -5.936 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.338 -8.005 1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.872 -8.166 0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.955 -6.999 2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.202 -8.098 3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.063 -9.856 1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.691 -8.766 1.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.586 -10.360 3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.768 -8.781 4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.098 -9.837 4.167 1.00 0.00 H new ATOM 140 N CYS A 9 -6.072 -5.199 -1.429 1.00 0.00 N ATOM 141 CA CYS A 9 -5.912 -4.383 -2.662 1.00 0.00 C ATOM 142 C CYS A 9 -5.979 -5.261 -3.913 1.00 0.00 C ATOM 143 O CYS A 9 -6.354 -6.415 -3.862 1.00 0.00 O ATOM 144 CB CYS A 9 -4.526 -3.770 -2.527 1.00 0.00 C ATOM 145 SG CYS A 9 -3.332 -5.078 -2.157 1.00 0.00 S ATOM 0 H CYS A 9 -5.594 -6.100 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.700 -3.637 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.250 -3.259 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.522 -3.022 -1.734 1.00 0.00 H new ATOM 150 N LYS A 10 -5.615 -4.709 -5.038 1.00 0.00 N ATOM 151 CA LYS A 10 -5.648 -5.491 -6.307 1.00 0.00 C ATOM 152 C LYS A 10 -4.339 -5.312 -7.082 1.00 0.00 C ATOM 153 O LYS A 10 -3.924 -6.178 -7.827 1.00 0.00 O ATOM 154 CB LYS A 10 -6.817 -4.903 -7.094 1.00 0.00 C ATOM 155 CG LYS A 10 -6.468 -3.490 -7.566 1.00 0.00 C ATOM 156 CD LYS A 10 -7.711 -2.604 -7.492 1.00 0.00 C ATOM 157 CE LYS A 10 -8.647 -2.936 -8.656 1.00 0.00 C ATOM 158 NZ LYS A 10 -9.850 -2.088 -8.433 1.00 0.00 N ATOM 0 H LYS A 10 -5.295 -3.745 -5.133 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.764 -6.560 -6.130 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.045 -5.536 -7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.711 -4.877 -6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.675 -3.074 -6.945 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.090 -3.520 -8.588 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.225 -2.759 -6.543 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.424 -1.553 -7.531 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.179 -2.714 -9.615 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.906 -3.995 -8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.541 -2.259 -9.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.278 -2.327 -7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.573 -1.085 -8.436 1.00 0.00 H new ATOM 172 N ASN A 11 -3.689 -4.196 -6.909 1.00 0.00 N ATOM 173 CA ASN A 11 -2.407 -3.956 -7.633 1.00 0.00 C ATOM 174 C ASN A 11 -1.821 -2.600 -7.234 1.00 0.00 C ATOM 175 O ASN A 11 -0.633 -2.460 -7.023 1.00 0.00 O ATOM 176 CB ASN A 11 -2.780 -3.962 -9.114 1.00 0.00 C ATOM 177 CG ASN A 11 -1.617 -4.525 -9.929 1.00 0.00 C ATOM 178 OD1 ASN A 11 -1.101 -3.866 -10.810 1.00 0.00 O ATOM 179 ND2 ASN A 11 -1.178 -5.724 -9.668 1.00 0.00 N ATOM 0 H ASN A 11 -3.989 -3.437 -6.297 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.655 -4.709 -7.400 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.674 -4.564 -9.272 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.014 -2.950 -9.445 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.400 -6.110 -10.203 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.612 -6.276 -8.928 1.00 0.00 H new ATOM 186 N SER A 12 -2.651 -1.604 -7.127 1.00 0.00 N ATOM 187 CA SER A 12 -2.162 -0.253 -6.737 1.00 0.00 C ATOM 188 C SER A 12 -3.267 0.788 -6.940 1.00 0.00 C ATOM 189 O SER A 12 -3.004 1.928 -7.265 1.00 0.00 O ATOM 190 CB SER A 12 -0.980 0.030 -7.661 1.00 0.00 C ATOM 191 OG SER A 12 0.223 0.023 -6.902 1.00 0.00 O ATOM 0 H SER A 12 -3.655 -1.667 -7.294 1.00 0.00 H new ATOM 0 HA SER A 12 -1.872 -0.208 -5.687 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.931 -0.722 -8.448 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.109 0.995 -8.150 1.00 0.00 H new ATOM 0 HG SER A 12 0.425 -0.893 -6.618 1.00 0.00 H new ATOM 197 N ASN A 13 -4.502 0.406 -6.751 1.00 0.00 N ATOM 198 CA ASN A 13 -5.618 1.376 -6.937 1.00 0.00 C ATOM 199 C ASN A 13 -6.305 1.663 -5.598 1.00 0.00 C ATOM 200 O ASN A 13 -7.160 2.521 -5.502 1.00 0.00 O ATOM 201 CB ASN A 13 -6.587 0.685 -7.895 1.00 0.00 C ATOM 202 CG ASN A 13 -7.078 1.691 -8.938 1.00 0.00 C ATOM 203 OD1 ASN A 13 -8.092 2.334 -8.748 1.00 0.00 O ATOM 204 ND2 ASN A 13 -6.400 1.853 -10.041 1.00 0.00 N ATOM 0 H ASN A 13 -4.785 -0.535 -6.476 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.269 2.333 -7.325 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.093 -0.153 -8.387 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.433 0.277 -7.342 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.721 2.519 -10.744 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.549 1.314 -10.201 1.00 0.00 H new ATOM 211 N ASP A 14 -5.941 0.952 -4.568 1.00 0.00 N ATOM 212 CA ASP A 14 -6.577 1.187 -3.238 1.00 0.00 C ATOM 213 C ASP A 14 -5.508 1.465 -2.180 1.00 0.00 C ATOM 214 O ASP A 14 -5.805 1.643 -1.016 1.00 0.00 O ATOM 215 CB ASP A 14 -7.315 -0.112 -2.915 1.00 0.00 C ATOM 216 CG ASP A 14 -7.877 -0.038 -1.493 1.00 0.00 C ATOM 217 OD1 ASP A 14 -8.867 0.650 -1.304 1.00 0.00 O ATOM 218 OD2 ASP A 14 -7.306 -0.670 -0.618 1.00 0.00 O ATOM 0 H ASP A 14 -5.232 0.219 -4.587 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.246 2.047 -3.251 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.123 -0.271 -3.629 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.637 -0.961 -3.006 1.00 0.00 H new ATOM 223 N CYS A 15 -4.266 1.498 -2.575 1.00 0.00 N ATOM 224 CA CYS A 15 -3.179 1.756 -1.593 1.00 0.00 C ATOM 225 C CYS A 15 -3.024 3.257 -1.347 1.00 0.00 C ATOM 226 O CYS A 15 -3.068 4.056 -2.261 1.00 0.00 O ATOM 227 CB CYS A 15 -1.923 1.182 -2.245 1.00 0.00 C ATOM 228 SG CYS A 15 -2.135 -0.601 -2.479 1.00 0.00 S ATOM 0 H CYS A 15 -3.957 1.357 -3.537 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.381 1.303 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.742 1.668 -3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.052 1.378 -1.619 1.00 0.00 H new ATOM 233 N CYS A 16 -2.843 3.642 -0.114 1.00 0.00 N ATOM 234 CA CYS A 16 -2.685 5.090 0.201 1.00 0.00 C ATOM 235 C CYS A 16 -1.442 5.650 -0.495 1.00 0.00 C ATOM 236 O CYS A 16 -0.612 4.914 -0.989 1.00 0.00 O ATOM 237 CB CYS A 16 -2.512 5.152 1.717 1.00 0.00 C ATOM 238 SG CYS A 16 -4.037 5.752 2.482 1.00 0.00 S ATOM 0 H CYS A 16 -2.798 3.016 0.690 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.537 5.678 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.264 4.164 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.682 5.812 1.971 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.885 5.801 3.772 1.00 0.00 H new ATOM 243 N LYS A 17 -1.303 6.948 -0.535 1.00 0.00 N ATOM 244 CA LYS A 17 -0.109 7.540 -1.193 1.00 0.00 C ATOM 245 C LYS A 17 1.159 6.885 -0.642 1.00 0.00 C ATOM 246 O LYS A 17 1.195 6.435 0.485 1.00 0.00 O ATOM 247 CB LYS A 17 -0.145 9.026 -0.837 1.00 0.00 C ATOM 248 CG LYS A 17 1.082 9.720 -1.431 1.00 0.00 C ATOM 249 CD LYS A 17 1.107 11.189 -0.997 1.00 0.00 C ATOM 250 CE LYS A 17 1.754 11.304 0.385 1.00 0.00 C ATOM 251 NZ LYS A 17 0.816 12.145 1.180 1.00 0.00 N ATOM 0 H LYS A 17 -1.963 7.619 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.111 7.388 -2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.057 9.482 -1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.159 9.152 0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.991 9.218 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.058 9.653 -2.519 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.664 11.783 -1.721 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.093 11.588 -0.970 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.888 10.323 0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.740 11.764 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.191 12.269 2.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.713 13.075 0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.112 11.679 1.228 1.00 0.00 H new ATOM 265 N ASP A 18 2.200 6.824 -1.425 1.00 0.00 N ATOM 266 CA ASP A 18 3.456 6.192 -0.932 1.00 0.00 C ATOM 267 C ASP A 18 3.184 4.743 -0.523 1.00 0.00 C ATOM 268 O ASP A 18 3.871 4.180 0.305 1.00 0.00 O ATOM 269 CB ASP A 18 3.869 7.026 0.280 1.00 0.00 C ATOM 270 CG ASP A 18 4.917 8.059 -0.141 1.00 0.00 C ATOM 271 OD1 ASP A 18 5.483 7.899 -1.209 1.00 0.00 O ATOM 272 OD2 ASP A 18 5.134 8.993 0.613 1.00 0.00 O ATOM 0 H ASP A 18 2.236 7.182 -2.379 1.00 0.00 H new ATOM 0 HA ASP A 18 4.237 6.168 -1.692 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.998 7.528 0.703 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.273 6.379 1.059 1.00 0.00 H new ATOM 277 N LEU A 19 2.184 4.135 -1.101 1.00 0.00 N ATOM 278 CA LEU A 19 1.869 2.720 -0.751 1.00 0.00 C ATOM 279 C LEU A 19 1.526 1.931 -2.015 1.00 0.00 C ATOM 280 O LEU A 19 0.925 2.444 -2.937 1.00 0.00 O ATOM 281 CB LEU A 19 0.659 2.795 0.185 1.00 0.00 C ATOM 282 CG LEU A 19 0.573 1.512 1.023 1.00 0.00 C ATOM 283 CD1 LEU A 19 1.850 1.352 1.850 1.00 0.00 C ATOM 284 CD2 LEU A 19 -0.624 1.600 1.968 1.00 0.00 C ATOM 0 H LEU A 19 1.572 4.556 -1.800 1.00 0.00 H new ATOM 0 HA LEU A 19 2.711 2.215 -0.279 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.746 3.663 0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.255 2.924 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 19 0.457 0.656 0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.787 0.440 2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.710 1.292 1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.964 2.210 2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.685 0.689 2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.503 2.458 2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.539 1.716 1.387 1.00 0.00 H new ATOM 296 N VAL A 20 1.909 0.686 -2.064 1.00 0.00 N ATOM 297 CA VAL A 20 1.609 -0.137 -3.269 1.00 0.00 C ATOM 298 C VAL A 20 1.109 -1.523 -2.856 1.00 0.00 C ATOM 299 O VAL A 20 1.554 -2.088 -1.877 1.00 0.00 O ATOM 300 CB VAL A 20 2.940 -0.249 -4.012 1.00 0.00 C ATOM 301 CG1 VAL A 20 3.268 1.087 -4.682 1.00 0.00 C ATOM 302 CG2 VAL A 20 4.050 -0.603 -3.020 1.00 0.00 C ATOM 0 H VAL A 20 2.416 0.203 -1.323 1.00 0.00 H new ATOM 0 HA VAL A 20 0.830 0.309 -3.888 1.00 0.00 H new ATOM 0 HB VAL A 20 2.865 -1.028 -4.771 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.217 1.005 -5.211 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.479 1.343 -5.389 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.342 1.866 -3.923 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.999 -0.683 -3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.122 0.176 -2.261 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.820 -1.555 -2.541 1.00 0.00 H new ATOM 312 N CYS A 21 0.186 -2.074 -3.594 1.00 0.00 N ATOM 313 CA CYS A 21 -0.344 -3.423 -3.245 1.00 0.00 C ATOM 314 C CYS A 21 0.681 -4.504 -3.586 1.00 0.00 C ATOM 315 O CYS A 21 1.464 -4.363 -4.504 1.00 0.00 O ATOM 316 CB CYS A 21 -1.590 -3.591 -4.107 1.00 0.00 C ATOM 317 SG CYS A 21 -2.265 -5.250 -3.859 1.00 0.00 S ATOM 0 H CYS A 21 -0.225 -1.648 -4.425 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.561 -3.514 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.334 -2.839 -3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.343 -3.439 -5.158 1.00 0.00 H new ATOM 322 N SER A 22 0.676 -5.588 -2.861 1.00 0.00 N ATOM 323 CA SER A 22 1.648 -6.675 -3.156 1.00 0.00 C ATOM 324 C SER A 22 1.017 -8.038 -2.875 1.00 0.00 C ATOM 325 O SER A 22 0.571 -8.316 -1.773 1.00 0.00 O ATOM 326 CB SER A 22 2.831 -6.420 -2.225 1.00 0.00 C ATOM 327 OG SER A 22 3.848 -7.382 -2.478 1.00 0.00 O ATOM 0 H SER A 22 0.044 -5.767 -2.081 1.00 0.00 H new ATOM 0 HA SER A 22 1.955 -6.681 -4.202 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.220 -5.414 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.509 -6.480 -1.185 1.00 0.00 H new ATOM 0 HG SER A 22 4.246 -7.668 -1.629 1.00 0.00 H new ATOM 333 N SER A 23 0.972 -8.885 -3.870 1.00 0.00 N ATOM 334 CA SER A 23 0.376 -10.232 -3.689 1.00 0.00 C ATOM 335 C SER A 23 1.208 -11.038 -2.691 1.00 0.00 C ATOM 336 O SER A 23 0.731 -11.974 -2.080 1.00 0.00 O ATOM 337 CB SER A 23 0.422 -10.874 -5.076 1.00 0.00 C ATOM 338 OG SER A 23 -0.749 -10.515 -5.797 1.00 0.00 O ATOM 0 H SER A 23 1.327 -8.695 -4.807 1.00 0.00 H new ATOM 0 HA SER A 23 -0.640 -10.191 -3.297 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.310 -10.543 -5.614 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.490 -11.958 -4.986 1.00 0.00 H new ATOM 0 HG SER A 23 -0.723 -10.923 -6.688 1.00 0.00 H new ATOM 344 N ARG A 24 2.448 -10.670 -2.512 1.00 0.00 N ATOM 345 CA ARG A 24 3.306 -11.404 -1.541 1.00 0.00 C ATOM 346 C ARG A 24 2.966 -10.937 -0.132 1.00 0.00 C ATOM 347 O ARG A 24 2.767 -11.726 0.770 1.00 0.00 O ATOM 348 CB ARG A 24 4.740 -11.020 -1.904 1.00 0.00 C ATOM 349 CG ARG A 24 5.708 -12.050 -1.319 1.00 0.00 C ATOM 350 CD ARG A 24 6.186 -11.582 0.057 1.00 0.00 C ATOM 351 NE ARG A 24 7.223 -10.552 -0.226 1.00 0.00 N ATOM 352 CZ ARG A 24 8.475 -10.796 0.048 1.00 0.00 C ATOM 353 NH1 ARG A 24 8.918 -12.023 0.044 1.00 0.00 N ATOM 354 NH2 ARG A 24 9.285 -9.811 0.326 1.00 0.00 N ATOM 0 H ARG A 24 2.902 -9.895 -2.995 1.00 0.00 H new ATOM 0 HA ARG A 24 3.163 -12.484 -1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.852 -10.974 -2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.971 -10.027 -1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.216 -13.019 -1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.560 -12.183 -1.985 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.364 -11.165 0.640 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.599 -12.410 0.634 1.00 0.00 H new ATOM 0 HE ARG A 24 6.955 -9.656 -0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.285 -12.793 -0.174 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.897 -12.212 0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.939 -8.851 0.329 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.264 -10.001 0.540 1.00 0.00 H new ATOM 368 N TRP A 25 2.872 -9.653 0.052 1.00 0.00 N ATOM 369 CA TRP A 25 2.517 -9.119 1.393 1.00 0.00 C ATOM 370 C TRP A 25 1.002 -9.231 1.591 1.00 0.00 C ATOM 371 O TRP A 25 0.501 -9.110 2.687 1.00 0.00 O ATOM 372 CB TRP A 25 2.962 -7.657 1.375 1.00 0.00 C ATOM 373 CG TRP A 25 4.455 -7.592 1.302 1.00 0.00 C ATOM 374 CD1 TRP A 25 5.166 -7.142 0.242 1.00 0.00 C ATOM 375 CD2 TRP A 25 5.432 -7.979 2.312 1.00 0.00 C ATOM 376 NE1 TRP A 25 6.513 -7.230 0.540 1.00 0.00 N ATOM 377 CE2 TRP A 25 6.726 -7.738 1.797 1.00 0.00 C ATOM 378 CE3 TRP A 25 5.326 -8.511 3.609 1.00 0.00 C ATOM 379 CZ2 TRP A 25 7.868 -8.008 2.533 1.00 0.00 C ATOM 380 CZ3 TRP A 25 6.481 -8.787 4.359 1.00 0.00 C ATOM 381 CH2 TRP A 25 7.752 -8.537 3.821 1.00 0.00 C ATOM 0 H TRP A 25 3.026 -8.949 -0.669 1.00 0.00 H new ATOM 0 HA TRP A 25 2.994 -9.664 2.208 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.523 -7.142 0.521 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.608 -7.147 2.271 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.750 -6.775 -0.684 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.259 -6.951 -0.098 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.352 -8.708 4.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.843 -7.811 2.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 6.390 -9.194 5.355 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.638 -8.753 4.400 1.00 0.00 H new ATOM 392 N LYS A 26 0.279 -9.484 0.527 1.00 0.00 N ATOM 393 CA LYS A 26 -1.205 -9.638 0.626 1.00 0.00 C ATOM 394 C LYS A 26 -1.889 -8.309 0.981 1.00 0.00 C ATOM 395 O LYS A 26 -2.944 -8.301 1.581 1.00 0.00 O ATOM 396 CB LYS A 26 -1.407 -10.703 1.728 1.00 0.00 C ATOM 397 CG LYS A 26 -1.818 -10.057 3.067 1.00 0.00 C ATOM 398 CD LYS A 26 -1.073 -10.716 4.231 1.00 0.00 C ATOM 399 CE LYS A 26 -1.001 -12.231 4.019 1.00 0.00 C ATOM 400 NZ LYS A 26 -1.394 -12.821 5.328 1.00 0.00 N ATOM 0 H LYS A 26 0.658 -9.591 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.654 -9.939 -0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.173 -11.412 1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.485 -11.268 1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.599 -8.989 3.045 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.894 -10.159 3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.067 -10.304 4.309 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.582 -10.496 5.170 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.674 -12.551 3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.003 -12.542 3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.369 -13.859 5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.731 -12.504 6.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.357 -12.513 5.573 1.00 0.00 H new ATOM 414 N TRP A 27 -1.317 -7.193 0.621 1.00 0.00 N ATOM 415 CA TRP A 27 -1.974 -5.899 0.966 1.00 0.00 C ATOM 416 C TRP A 27 -1.130 -4.713 0.492 1.00 0.00 C ATOM 417 O TRP A 27 -0.049 -4.880 -0.037 1.00 0.00 O ATOM 418 CB TRP A 27 -2.095 -5.895 2.502 1.00 0.00 C ATOM 419 CG TRP A 27 -0.758 -6.138 3.147 1.00 0.00 C ATOM 420 CD1 TRP A 27 0.390 -5.509 2.819 1.00 0.00 C ATOM 421 CD2 TRP A 27 -0.422 -7.028 4.260 1.00 0.00 C ATOM 422 NE1 TRP A 27 1.409 -5.976 3.627 1.00 0.00 N ATOM 423 CE2 TRP A 27 0.961 -6.907 4.526 1.00 0.00 C ATOM 424 CE3 TRP A 27 -1.166 -7.928 5.047 1.00 0.00 C ATOM 425 CZ2 TRP A 27 1.586 -7.638 5.527 1.00 0.00 C ATOM 426 CZ3 TRP A 27 -0.537 -8.667 6.065 1.00 0.00 C ATOM 427 CH2 TRP A 27 0.837 -8.523 6.302 1.00 0.00 C ATOM 0 H TRP A 27 -0.437 -7.119 0.111 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.945 -5.803 0.481 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.496 -4.938 2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.800 -6.664 2.817 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.495 -4.760 2.048 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.378 -5.665 3.562 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.224 -8.051 4.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.645 -7.522 5.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.117 -9.350 6.668 1.00 0.00 H new ATOM 0 HH2 TRP A 27 1.315 -9.096 7.083 1.00 0.00 H new ATOM 438 N CYS A 28 -1.607 -3.513 0.695 1.00 0.00 N ATOM 439 CA CYS A 28 -0.822 -2.316 0.276 1.00 0.00 C ATOM 440 C CYS A 28 0.415 -2.184 1.164 1.00 0.00 C ATOM 441 O CYS A 28 0.330 -1.786 2.308 1.00 0.00 O ATOM 442 CB CYS A 28 -1.776 -1.138 0.472 1.00 0.00 C ATOM 443 SG CYS A 28 -3.066 -1.214 -0.793 1.00 0.00 S ATOM 0 H CYS A 28 -2.506 -3.311 1.133 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.467 -2.373 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.221 -1.174 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.232 -0.196 0.400 1.00 0.00 H new ATOM 448 N VAL A 29 1.562 -2.538 0.651 1.00 0.00 N ATOM 449 CA VAL A 29 2.801 -2.456 1.474 1.00 0.00 C ATOM 450 C VAL A 29 3.484 -1.104 1.319 1.00 0.00 C ATOM 451 O VAL A 29 3.472 -0.504 0.263 1.00 0.00 O ATOM 452 CB VAL A 29 3.717 -3.544 0.933 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.979 -4.884 0.908 1.00 0.00 C ATOM 454 CG2 VAL A 29 4.158 -3.176 -0.486 1.00 0.00 C ATOM 0 H VAL A 29 1.694 -2.880 -0.301 1.00 0.00 H new ATOM 0 HA VAL A 29 2.572 -2.580 2.532 1.00 0.00 H new ATOM 0 HB VAL A 29 4.591 -3.631 1.578 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.642 -5.657 0.519 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.668 -5.147 1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.101 -4.804 0.268 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.814 -3.954 -0.876 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.281 -3.085 -1.127 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.693 -2.226 -0.466 1.00 0.00 H new ATOM 464 N LEU A 30 4.110 -0.637 2.363 1.00 0.00 N ATOM 465 CA LEU A 30 4.823 0.661 2.282 1.00 0.00 C ATOM 466 C LEU A 30 5.653 0.715 1.000 1.00 0.00 C ATOM 467 O LEU A 30 6.330 -0.231 0.650 1.00 0.00 O ATOM 468 CB LEU A 30 5.727 0.708 3.519 1.00 0.00 C ATOM 469 CG LEU A 30 6.411 -0.649 3.731 1.00 0.00 C ATOM 470 CD1 LEU A 30 7.905 -0.520 3.429 1.00 0.00 C ATOM 471 CD2 LEU A 30 6.221 -1.087 5.185 1.00 0.00 C ATOM 0 H LEU A 30 4.157 -1.102 3.270 1.00 0.00 H new ATOM 0 HA LEU A 30 4.139 1.509 2.258 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.480 1.487 3.398 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.138 0.967 4.399 1.00 0.00 H new ATOM 0 HG LEU A 30 5.970 -1.390 3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.391 -1.484 3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.041 -0.202 2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.349 0.218 4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.705 -2.051 5.341 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.666 -0.346 5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.157 -1.176 5.402 1.00 0.00 H new