USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.81 K(o=-0.81,f=-2.9!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= -2.05 X(o=-2,f=-1.8) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.632 8.681 2.973 1.00 0.00 N ATOM 11 CA CYS A 2 5.700 7.602 2.520 1.00 0.00 C ATOM 12 C CYS A 2 5.582 6.506 3.587 1.00 0.00 C ATOM 13 O CYS A 2 6.362 6.442 4.520 1.00 0.00 O ATOM 14 CB CYS A 2 6.318 7.047 1.229 1.00 0.00 C ATOM 15 SG CYS A 2 8.017 6.490 1.535 1.00 0.00 S ATOM 0 HA CYS A 2 4.691 7.979 2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.717 6.217 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.313 7.815 0.456 1.00 0.00 H new ATOM 20 N LYS A 3 4.601 5.646 3.455 1.00 0.00 N ATOM 21 CA LYS A 3 4.410 4.550 4.457 1.00 0.00 C ATOM 22 C LYS A 3 5.195 3.300 4.038 1.00 0.00 C ATOM 23 O LYS A 3 5.362 3.026 2.866 1.00 0.00 O ATOM 24 CB LYS A 3 2.907 4.270 4.451 1.00 0.00 C ATOM 25 CG LYS A 3 2.171 5.395 5.185 1.00 0.00 C ATOM 26 CD LYS A 3 0.761 5.552 4.606 1.00 0.00 C ATOM 27 CE LYS A 3 0.590 6.969 4.046 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.201 7.706 5.075 1.00 0.00 N ATOM 0 H LYS A 3 3.922 5.656 2.694 1.00 0.00 H new ATOM 0 HA LYS A 3 4.770 4.828 5.448 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.545 4.194 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.703 3.314 4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.114 5.171 6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.722 6.330 5.084 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.596 4.817 3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.016 5.363 5.379 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.556 7.445 3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.071 6.953 3.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.356 8.684 4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.119 7.236 5.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.320 7.712 5.975 1.00 0.00 H new ATOM 42 N GLY A 4 5.681 2.543 4.992 1.00 0.00 N ATOM 43 CA GLY A 4 6.465 1.313 4.658 1.00 0.00 C ATOM 44 C GLY A 4 5.517 0.185 4.240 1.00 0.00 C ATOM 45 O GLY A 4 5.036 0.150 3.123 1.00 0.00 O ATOM 0 H GLY A 4 5.568 2.725 5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.167 1.527 3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.055 1.003 5.520 1.00 0.00 H new ATOM 49 N PHE A 5 5.251 -0.741 5.130 1.00 0.00 N ATOM 50 CA PHE A 5 4.337 -1.875 4.791 1.00 0.00 C ATOM 51 C PHE A 5 3.331 -2.106 5.927 1.00 0.00 C ATOM 52 O PHE A 5 3.677 -2.067 7.093 1.00 0.00 O ATOM 53 CB PHE A 5 5.255 -3.092 4.631 1.00 0.00 C ATOM 54 CG PHE A 5 4.434 -4.291 4.212 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.143 -4.504 2.859 1.00 0.00 C ATOM 56 CD2 PHE A 5 3.960 -5.188 5.179 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.380 -5.612 2.473 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.196 -6.295 4.792 1.00 0.00 C ATOM 59 CZ PHE A 5 2.906 -6.506 3.438 1.00 0.00 C ATOM 0 H PHE A 5 5.628 -0.759 6.077 1.00 0.00 H new ATOM 0 HA PHE A 5 3.757 -1.680 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.024 -2.886 3.886 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.769 -3.300 5.570 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.507 -3.813 2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.184 -5.025 6.223 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.157 -5.777 1.429 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.830 -6.986 5.537 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.316 -7.360 3.139 1.00 0.00 H new ATOM 69 N GLY A 6 2.088 -2.349 5.590 1.00 0.00 N ATOM 70 CA GLY A 6 1.050 -2.586 6.639 1.00 0.00 C ATOM 71 C GLY A 6 0.529 -1.251 7.195 1.00 0.00 C ATOM 72 O GLY A 6 -0.213 -1.229 8.159 1.00 0.00 O ATOM 0 H GLY A 6 1.747 -2.393 4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.223 -3.158 6.218 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.472 -3.183 7.447 1.00 0.00 H new ATOM 76 N ASP A 7 0.902 -0.140 6.601 1.00 0.00 N ATOM 77 CA ASP A 7 0.418 1.181 7.106 1.00 0.00 C ATOM 78 C ASP A 7 -0.894 1.561 6.411 1.00 0.00 C ATOM 79 O ASP A 7 -1.058 1.348 5.224 1.00 0.00 O ATOM 80 CB ASP A 7 1.525 2.178 6.754 1.00 0.00 C ATOM 81 CG ASP A 7 1.637 3.230 7.859 1.00 0.00 C ATOM 82 OD1 ASP A 7 0.770 4.087 7.925 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.588 3.162 8.620 1.00 0.00 O ATOM 0 H ASP A 7 1.519 -0.094 5.790 1.00 0.00 H new ATOM 0 HA ASP A 7 0.218 1.165 8.177 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.475 1.656 6.637 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.306 2.659 5.801 1.00 0.00 H new ATOM 88 N SER A 8 -1.828 2.118 7.143 1.00 0.00 N ATOM 89 CA SER A 8 -3.138 2.508 6.533 1.00 0.00 C ATOM 90 C SER A 8 -2.930 3.507 5.386 1.00 0.00 C ATOM 91 O SER A 8 -2.359 4.565 5.569 1.00 0.00 O ATOM 92 CB SER A 8 -3.934 3.157 7.668 1.00 0.00 C ATOM 93 OG SER A 8 -5.278 3.356 7.246 1.00 0.00 O ATOM 0 H SER A 8 -1.739 2.320 8.139 1.00 0.00 H new ATOM 0 HA SER A 8 -3.656 1.648 6.109 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.909 2.523 8.554 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.483 4.110 7.945 1.00 0.00 H new ATOM 0 HG SER A 8 -5.791 3.770 7.971 1.00 0.00 H new ATOM 99 N CYS A 9 -3.397 3.171 4.208 1.00 0.00 N ATOM 100 CA CYS A 9 -3.243 4.092 3.039 1.00 0.00 C ATOM 101 C CYS A 9 -4.507 4.061 2.170 1.00 0.00 C ATOM 102 O CYS A 9 -5.413 3.283 2.405 1.00 0.00 O ATOM 103 CB CYS A 9 -2.036 3.561 2.256 1.00 0.00 C ATOM 104 SG CYS A 9 -2.318 1.838 1.772 1.00 0.00 S ATOM 0 H CYS A 9 -3.880 2.296 4.005 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.096 5.126 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.869 4.173 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.136 3.633 2.867 1.00 0.00 H new ATOM 109 N THR A 10 -4.572 4.902 1.166 1.00 0.00 N ATOM 110 CA THR A 10 -5.775 4.924 0.278 1.00 0.00 C ATOM 111 C THR A 10 -5.488 4.157 -1.021 1.00 0.00 C ATOM 112 O THR A 10 -4.525 4.449 -1.706 1.00 0.00 O ATOM 113 CB THR A 10 -6.031 6.408 -0.024 1.00 0.00 C ATOM 114 OG1 THR A 10 -6.072 7.143 1.195 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.363 6.565 -0.761 1.00 0.00 C ATOM 0 H THR A 10 -3.844 5.574 0.924 1.00 0.00 H new ATOM 0 HA THR A 10 -6.638 4.451 0.747 1.00 0.00 H new ATOM 0 HB THR A 10 -5.226 6.790 -0.652 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.234 8.090 1.001 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.540 7.620 -0.973 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.329 6.008 -1.697 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.171 6.180 -0.139 1.00 0.00 H new ATOM 123 N PRO A 11 -6.339 3.201 -1.324 1.00 0.00 N ATOM 124 CA PRO A 11 -6.169 2.400 -2.563 1.00 0.00 C ATOM 125 C PRO A 11 -6.455 3.268 -3.790 1.00 0.00 C ATOM 126 O PRO A 11 -7.473 3.931 -3.871 1.00 0.00 O ATOM 127 CB PRO A 11 -7.195 1.280 -2.416 1.00 0.00 C ATOM 128 CG PRO A 11 -8.231 1.827 -1.488 1.00 0.00 C ATOM 129 CD PRO A 11 -7.525 2.783 -0.562 1.00 0.00 C ATOM 0 HA PRO A 11 -5.159 2.013 -2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.629 1.013 -3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.739 0.377 -2.011 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.017 2.337 -2.044 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.708 1.025 -0.925 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.157 3.634 -0.308 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.248 2.301 0.375 1.00 0.00 H new ATOM 137 N GLY A 12 -5.546 3.289 -4.729 1.00 0.00 N ATOM 138 CA GLY A 12 -5.733 4.135 -5.942 1.00 0.00 C ATOM 139 C GLY A 12 -4.832 5.370 -5.823 1.00 0.00 C ATOM 140 O GLY A 12 -4.402 5.930 -6.813 1.00 0.00 O ATOM 0 H GLY A 12 -4.678 2.753 -4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.483 3.569 -6.840 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.776 4.436 -6.036 1.00 0.00 H new ATOM 144 N LYS A 13 -4.535 5.789 -4.612 1.00 0.00 N ATOM 145 CA LYS A 13 -3.652 6.979 -4.418 1.00 0.00 C ATOM 146 C LYS A 13 -2.184 6.540 -4.347 1.00 0.00 C ATOM 147 O LYS A 13 -1.296 7.257 -4.769 1.00 0.00 O ATOM 148 CB LYS A 13 -4.095 7.595 -3.087 1.00 0.00 C ATOM 149 CG LYS A 13 -3.796 9.098 -3.090 1.00 0.00 C ATOM 150 CD LYS A 13 -5.108 9.879 -2.987 1.00 0.00 C ATOM 151 CE LYS A 13 -4.817 11.382 -3.052 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.093 12.009 -3.501 1.00 0.00 N ATOM 0 H LYS A 13 -4.868 5.355 -3.751 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.733 7.691 -5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.161 7.427 -2.934 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.574 7.112 -2.260 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.143 9.351 -2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.267 9.373 -4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.778 9.593 -3.797 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.615 9.636 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.511 11.766 -2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.007 11.596 -3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.969 13.039 -3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.357 11.630 -4.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.845 11.795 -2.815 1.00 0.00 H new ATOM 166 N ASN A 14 -1.930 5.363 -3.815 1.00 0.00 N ATOM 167 CA ASN A 14 -0.527 4.849 -3.704 1.00 0.00 C ATOM 168 C ASN A 14 0.343 5.827 -2.904 1.00 0.00 C ATOM 169 O ASN A 14 1.326 6.352 -3.398 1.00 0.00 O ATOM 170 CB ASN A 14 -0.028 4.713 -5.150 1.00 0.00 C ATOM 171 CG ASN A 14 1.112 3.690 -5.210 1.00 0.00 C ATOM 172 OD1 ASN A 14 1.003 2.607 -4.670 1.00 0.00 O ATOM 173 ND2 ASN A 14 2.210 3.989 -5.851 1.00 0.00 N ATOM 0 H ASN A 14 -2.644 4.733 -3.450 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.480 3.896 -3.176 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.846 4.399 -5.799 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.318 5.679 -5.518 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.973 3.314 -5.897 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.304 4.897 -6.305 1.00 0.00 H new ATOM 180 N GLU A 15 -0.008 6.068 -1.664 1.00 0.00 N ATOM 181 CA GLU A 15 0.798 7.005 -0.820 1.00 0.00 C ATOM 182 C GLU A 15 1.914 6.249 -0.077 1.00 0.00 C ATOM 183 O GLU A 15 2.672 6.836 0.673 1.00 0.00 O ATOM 184 CB GLU A 15 -0.200 7.607 0.176 1.00 0.00 C ATOM 185 CG GLU A 15 -0.041 9.131 0.207 1.00 0.00 C ATOM 186 CD GLU A 15 1.257 9.501 0.932 1.00 0.00 C ATOM 187 OE1 GLU A 15 1.261 9.474 2.151 1.00 0.00 O ATOM 188 OE2 GLU A 15 2.225 9.804 0.253 1.00 0.00 O ATOM 0 H GLU A 15 -0.818 5.656 -1.200 1.00 0.00 H new ATOM 0 HA GLU A 15 1.289 7.771 -1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.218 7.343 -0.110 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.031 7.193 1.170 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.026 9.525 -0.809 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.893 9.585 0.713 1.00 0.00 H new ATOM 195 N CYS A 16 2.025 4.956 -0.280 1.00 0.00 N ATOM 196 CA CYS A 16 3.096 4.173 0.413 1.00 0.00 C ATOM 197 C CYS A 16 4.454 4.415 -0.259 1.00 0.00 C ATOM 198 O CYS A 16 4.544 5.054 -1.291 1.00 0.00 O ATOM 199 CB CYS A 16 2.683 2.705 0.264 1.00 0.00 C ATOM 200 SG CYS A 16 1.102 2.429 1.101 1.00 0.00 S ATOM 0 H CYS A 16 1.420 4.411 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 16 3.201 4.463 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.597 2.447 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.449 2.057 0.689 1.00 0.00 H new ATOM 205 N CYS A 17 5.509 3.904 0.325 1.00 0.00 N ATOM 206 CA CYS A 17 6.873 4.089 -0.264 1.00 0.00 C ATOM 207 C CYS A 17 6.995 3.288 -1.573 1.00 0.00 C ATOM 208 O CYS A 17 6.096 2.544 -1.925 1.00 0.00 O ATOM 209 CB CYS A 17 7.834 3.543 0.801 1.00 0.00 C ATOM 210 SG CYS A 17 7.807 4.616 2.263 1.00 0.00 S ATOM 0 H CYS A 17 5.485 3.363 1.190 1.00 0.00 H new ATOM 0 HA CYS A 17 7.087 5.129 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.546 2.529 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.845 3.488 0.398 1.00 0.00 H new ATOM 215 N PRO A 18 8.107 3.459 -2.256 1.00 0.00 N ATOM 216 CA PRO A 18 8.334 2.731 -3.536 1.00 0.00 C ATOM 217 C PRO A 18 8.426 1.221 -3.285 1.00 0.00 C ATOM 218 O PRO A 18 8.801 0.789 -2.212 1.00 0.00 O ATOM 219 CB PRO A 18 9.660 3.301 -4.042 1.00 0.00 C ATOM 220 CG PRO A 18 10.342 3.813 -2.818 1.00 0.00 C ATOM 221 CD PRO A 18 9.250 4.320 -1.916 1.00 0.00 C ATOM 0 HA PRO A 18 7.527 2.860 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.257 2.535 -4.537 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.498 4.098 -4.768 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.915 3.024 -2.331 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.044 4.609 -3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.522 4.231 -0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.031 5.372 -2.101 1.00 0.00 H new ATOM 229 N ASN A 19 8.051 0.428 -4.268 1.00 0.00 N ATOM 230 CA ASN A 19 8.067 -1.068 -4.131 1.00 0.00 C ATOM 231 C ASN A 19 6.846 -1.537 -3.326 1.00 0.00 C ATOM 232 O ASN A 19 6.753 -2.691 -2.947 1.00 0.00 O ATOM 233 CB ASN A 19 9.377 -1.434 -3.413 1.00 0.00 C ATOM 234 CG ASN A 19 9.795 -2.857 -3.796 1.00 0.00 C ATOM 235 OD1 ASN A 19 9.596 -3.783 -3.035 1.00 0.00 O ATOM 236 ND2 ASN A 19 10.373 -3.073 -4.947 1.00 0.00 N ATOM 0 H ASN A 19 7.729 0.763 -5.176 1.00 0.00 H new ATOM 0 HA ASN A 19 8.017 -1.557 -5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 19 10.162 -0.728 -3.685 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.244 -1.362 -2.334 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.657 -4.018 -5.206 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.541 -2.297 -5.587 1.00 0.00 H new ATOM 243 N TYR A 20 5.898 -0.656 -3.076 1.00 0.00 N ATOM 244 CA TYR A 20 4.681 -1.058 -2.316 1.00 0.00 C ATOM 245 C TYR A 20 3.434 -0.399 -2.916 1.00 0.00 C ATOM 246 O TYR A 20 3.414 0.791 -3.175 1.00 0.00 O ATOM 247 CB TYR A 20 4.893 -0.560 -0.883 1.00 0.00 C ATOM 248 CG TYR A 20 5.996 -1.344 -0.212 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.783 -2.676 0.166 1.00 0.00 C ATOM 250 CD2 TYR A 20 7.230 -0.734 0.038 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.806 -3.397 0.791 1.00 0.00 C ATOM 252 CE2 TYR A 20 8.253 -1.455 0.664 1.00 0.00 C ATOM 253 CZ TYR A 20 8.040 -2.786 1.041 1.00 0.00 C ATOM 254 OH TYR A 20 9.049 -3.496 1.660 1.00 0.00 O ATOM 0 H TYR A 20 5.922 0.321 -3.368 1.00 0.00 H new ATOM 0 HA TYR A 20 4.532 -2.137 -2.352 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.146 0.500 -0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.968 -0.662 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.830 -3.146 -0.025 1.00 0.00 H new ATOM 0 HD2 TYR A 20 7.393 0.293 -0.252 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.644 -4.425 1.080 1.00 0.00 H new ATOM 0 HE2 TYR A 20 9.206 -0.985 0.856 1.00 0.00 H new ATOM 0 HH TYR A 20 9.839 -2.924 1.757 1.00 0.00 H new ATOM 264 N ALA A 21 2.390 -1.161 -3.124 1.00 0.00 N ATOM 265 CA ALA A 21 1.133 -0.589 -3.691 1.00 0.00 C ATOM 266 C ALA A 21 0.003 -0.688 -2.659 1.00 0.00 C ATOM 267 O ALA A 21 -0.244 -1.741 -2.100 1.00 0.00 O ATOM 268 CB ALA A 21 0.819 -1.449 -4.918 1.00 0.00 C ATOM 0 H ALA A 21 2.355 -2.161 -2.924 1.00 0.00 H new ATOM 0 HA ALA A 21 1.237 0.464 -3.953 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.095 -1.089 -5.391 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.644 -1.385 -5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.684 -2.486 -4.611 1.00 0.00 H new ATOM 274 N CYS A 22 -0.681 0.401 -2.400 1.00 0.00 N ATOM 275 CA CYS A 22 -1.795 0.373 -1.399 1.00 0.00 C ATOM 276 C CYS A 22 -2.945 -0.504 -1.911 1.00 0.00 C ATOM 277 O CYS A 22 -3.503 -0.261 -2.965 1.00 0.00 O ATOM 278 CB CYS A 22 -2.248 1.829 -1.258 1.00 0.00 C ATOM 279 SG CYS A 22 -3.441 1.960 0.097 1.00 0.00 S ATOM 0 H CYS A 22 -0.516 1.307 -2.838 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.478 -0.045 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.389 2.471 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.699 2.173 -2.189 1.00 0.00 H new ATOM 284 N SER A 23 -3.296 -1.528 -1.170 1.00 0.00 N ATOM 285 CA SER A 23 -4.404 -2.434 -1.605 1.00 0.00 C ATOM 286 C SER A 23 -5.747 -1.959 -1.034 1.00 0.00 C ATOM 287 O SER A 23 -5.795 -1.200 -0.083 1.00 0.00 O ATOM 288 CB SER A 23 -4.038 -3.806 -1.037 1.00 0.00 C ATOM 289 OG SER A 23 -4.801 -4.809 -1.695 1.00 0.00 O ATOM 0 H SER A 23 -2.861 -1.775 -0.281 1.00 0.00 H new ATOM 0 HA SER A 23 -4.514 -2.453 -2.689 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.973 -3.996 -1.173 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.232 -3.831 0.035 1.00 0.00 H new ATOM 0 HG SER A 23 -4.566 -5.689 -1.333 1.00 0.00 H new ATOM 295 N SER A 24 -6.837 -2.406 -1.610 1.00 0.00 N ATOM 296 CA SER A 24 -8.184 -1.994 -1.107 1.00 0.00 C ATOM 297 C SER A 24 -8.716 -3.026 -0.106 1.00 0.00 C ATOM 298 O SER A 24 -9.289 -2.677 0.909 1.00 0.00 O ATOM 299 CB SER A 24 -9.076 -1.934 -2.348 1.00 0.00 C ATOM 300 OG SER A 24 -10.158 -1.043 -2.107 1.00 0.00 O ATOM 0 H SER A 24 -6.851 -3.040 -2.409 1.00 0.00 H new ATOM 0 HA SER A 24 -8.153 -1.037 -0.586 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.498 -1.598 -3.209 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.455 -2.928 -2.586 1.00 0.00 H new ATOM 0 HG SER A 24 -10.730 -1.001 -2.901 1.00 0.00 H new ATOM 306 N LYS A 25 -8.519 -4.294 -0.383 1.00 0.00 N ATOM 307 CA LYS A 25 -9.000 -5.362 0.552 1.00 0.00 C ATOM 308 C LYS A 25 -8.281 -5.238 1.900 1.00 0.00 C ATOM 309 O LYS A 25 -8.890 -5.315 2.950 1.00 0.00 O ATOM 310 CB LYS A 25 -8.644 -6.687 -0.133 1.00 0.00 C ATOM 311 CG LYS A 25 -9.093 -7.864 0.741 1.00 0.00 C ATOM 312 CD LYS A 25 -10.054 -8.758 -0.050 1.00 0.00 C ATOM 313 CE LYS A 25 -9.254 -9.689 -0.971 1.00 0.00 C ATOM 314 NZ LYS A 25 -9.829 -9.483 -2.331 1.00 0.00 N ATOM 0 H LYS A 25 -8.045 -4.636 -1.219 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.069 -5.288 0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.126 -6.743 -1.109 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.569 -6.740 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.226 -8.441 1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.583 -7.494 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.666 -9.346 0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.735 -8.144 -0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.192 -9.445 -0.951 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.348 -10.729 -0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.330 -10.088 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.839 -9.730 -2.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.719 -8.486 -2.607 1.00 0.00 H new ATOM 328 N HIS A 26 -6.991 -5.033 1.867 1.00 0.00 N ATOM 329 CA HIS A 26 -6.212 -4.887 3.136 1.00 0.00 C ATOM 330 C HIS A 26 -6.189 -3.412 3.572 1.00 0.00 C ATOM 331 O HIS A 26 -6.053 -3.109 4.742 1.00 0.00 O ATOM 332 CB HIS A 26 -4.806 -5.382 2.794 1.00 0.00 C ATOM 333 CG HIS A 26 -4.851 -6.865 2.535 1.00 0.00 C ATOM 334 ND1 HIS A 26 -5.215 -7.777 3.514 1.00 0.00 N ATOM 335 CD2 HIS A 26 -4.588 -7.609 1.411 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.162 -9.005 2.965 1.00 0.00 C ATOM 337 NE2 HIS A 26 -4.785 -8.959 1.686 1.00 0.00 N ATOM 0 H HIS A 26 -6.439 -4.960 1.012 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.646 -5.450 3.962 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -4.427 -4.859 1.916 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.122 -5.165 3.614 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.476 -7.557 4.475 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.276 -7.207 0.458 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -5.396 -9.916 3.495 1.00 0.00 H new ATOM 345 N LYS A 27 -6.335 -2.501 2.633 1.00 0.00 N ATOM 346 CA LYS A 27 -6.345 -1.035 2.956 1.00 0.00 C ATOM 347 C LYS A 27 -5.010 -0.567 3.562 1.00 0.00 C ATOM 348 O LYS A 27 -4.951 0.466 4.205 1.00 0.00 O ATOM 349 CB LYS A 27 -7.495 -0.846 3.956 1.00 0.00 C ATOM 350 CG LYS A 27 -8.517 0.142 3.385 1.00 0.00 C ATOM 351 CD LYS A 27 -8.080 1.577 3.698 1.00 0.00 C ATOM 352 CE LYS A 27 -8.626 2.527 2.625 1.00 0.00 C ATOM 353 NZ LYS A 27 -9.692 3.318 3.305 1.00 0.00 N ATOM 0 H LYS A 27 -6.449 -2.716 1.642 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.481 -0.438 2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.974 -1.804 4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.108 -0.476 4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.606 0.006 2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.501 -0.050 3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.447 1.873 4.681 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.992 1.637 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.841 3.176 2.238 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.028 1.973 1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.110 3.989 2.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.430 2.675 3.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.280 3.842 4.104 1.00 0.00 H new ATOM 367 N TRP A 28 -3.933 -1.291 3.348 1.00 0.00 N ATOM 368 CA TRP A 28 -2.618 -0.841 3.902 1.00 0.00 C ATOM 369 C TRP A 28 -1.509 -0.994 2.851 1.00 0.00 C ATOM 370 O TRP A 28 -1.728 -1.527 1.778 1.00 0.00 O ATOM 371 CB TRP A 28 -2.358 -1.699 5.158 1.00 0.00 C ATOM 372 CG TRP A 28 -2.080 -3.139 4.824 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.146 -3.585 3.949 1.00 0.00 C ATOM 374 CD2 TRP A 28 -2.710 -4.330 5.382 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.174 -4.967 3.927 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.120 -5.473 4.792 1.00 0.00 C ATOM 377 CE3 TRP A 28 -3.730 -4.525 6.330 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -2.526 -6.763 5.132 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.140 -5.823 6.675 1.00 0.00 C ATOM 380 CH2 TRP A 28 -3.540 -6.940 6.077 1.00 0.00 C ATOM 0 H TRP A 28 -3.910 -2.163 2.820 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.631 0.216 4.168 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.511 -1.287 5.707 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.224 -1.643 5.818 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.486 -2.962 3.364 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.568 -5.542 3.342 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.201 -3.672 6.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.060 -7.620 4.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -4.923 -5.962 7.406 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.861 -7.935 6.346 1.00 0.00 H new ATOM 391 N CYS A 29 -0.325 -0.512 3.148 1.00 0.00 N ATOM 392 CA CYS A 29 0.803 -0.608 2.166 1.00 0.00 C ATOM 393 C CYS A 29 1.148 -2.073 1.880 1.00 0.00 C ATOM 394 O CYS A 29 1.655 -2.781 2.730 1.00 0.00 O ATOM 395 CB CYS A 29 1.981 0.103 2.832 1.00 0.00 C ATOM 396 SG CYS A 29 1.619 1.871 2.973 1.00 0.00 S ATOM 0 H CYS A 29 -0.091 -0.056 4.030 1.00 0.00 H new ATOM 0 HA CYS A 29 0.546 -0.156 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.164 -0.321 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.888 -0.048 2.247 1.00 0.00 H new ATOM 401 N LYS A 30 0.877 -2.524 0.683 1.00 0.00 N ATOM 402 CA LYS A 30 1.181 -3.939 0.316 1.00 0.00 C ATOM 403 C LYS A 30 2.326 -3.983 -0.699 1.00 0.00 C ATOM 404 O LYS A 30 2.788 -2.961 -1.164 1.00 0.00 O ATOM 405 CB LYS A 30 -0.110 -4.469 -0.312 1.00 0.00 C ATOM 406 CG LYS A 30 -0.935 -5.198 0.749 1.00 0.00 C ATOM 407 CD LYS A 30 -1.856 -6.216 0.070 1.00 0.00 C ATOM 408 CE LYS A 30 -1.368 -7.636 0.376 1.00 0.00 C ATOM 409 NZ LYS A 30 -0.237 -7.877 -0.568 1.00 0.00 N ATOM 0 H LYS A 30 0.455 -1.969 -0.061 1.00 0.00 H new ATOM 0 HA LYS A 30 1.492 -4.533 1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.687 -3.645 -0.733 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.125 -5.146 -1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.275 -5.703 1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.526 -4.482 1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.879 -6.088 0.424 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.868 -6.049 -1.007 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.041 -7.725 1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.165 -8.366 0.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.146 -8.832 -0.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.578 -7.794 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.510 -7.173 -0.401 1.00 0.00 H new ATOM 423 N VAL A 31 2.781 -5.157 -1.053 1.00 0.00 N ATOM 424 CA VAL A 31 3.891 -5.263 -2.047 1.00 0.00 C ATOM 425 C VAL A 31 3.316 -5.336 -3.468 1.00 0.00 C ATOM 426 O VAL A 31 2.185 -5.741 -3.669 1.00 0.00 O ATOM 427 CB VAL A 31 4.644 -6.557 -1.698 1.00 0.00 C ATOM 428 CG1 VAL A 31 5.215 -6.456 -0.280 1.00 0.00 C ATOM 429 CG2 VAL A 31 3.698 -7.764 -1.784 1.00 0.00 C ATOM 0 H VAL A 31 2.432 -6.047 -0.697 1.00 0.00 H new ATOM 0 HA VAL A 31 4.554 -4.399 -2.012 1.00 0.00 H new ATOM 0 HB VAL A 31 5.457 -6.692 -2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.748 -7.375 -0.036 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.902 -5.612 -0.224 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.401 -6.309 0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.245 -8.673 -1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.874 -7.632 -1.082 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.302 -7.845 -2.796 1.00 0.00 H new