USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 15 CYS SG : rot -168:sc= -0.955 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.6 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 149:sc= -0.879 (180deg=-1.27) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.43 K(o=-4.1,f=-11!) USER MOD Set 1.5: A 32 GLN : amide:sc= 0 X(o=-4.1,f=-4.2) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -1.44 K(o=-4.1,f=-4.8) USER MOD Set 2.1: A 11 ASN : amide:sc= -6.73! C(o=-6.7!,f=-7.7!) USER MOD Set 2.2: A 23 SER OG : rot 6:sc= 0.0109 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-0.43) USER MOD Single : A 25 LYS NZ :NH3+ -120:sc= -0.762 (180deg=-3.62!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.149 K(o=-0.15,f=-2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -71:sc= 0.828 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 10.616 -2.043 -2.125 1.00 0.00 N ATOM 103 CA ASN A 11 10.274 -1.213 -0.976 1.00 0.00 C ATOM 104 C ASN A 11 10.222 -2.046 0.301 1.00 0.00 C ATOM 105 O ASN A 11 9.466 -3.011 0.411 1.00 0.00 O ATOM 106 CB ASN A 11 8.928 -0.522 -1.202 1.00 0.00 C ATOM 107 CG ASN A 11 9.079 0.840 -1.852 1.00 0.00 C ATOM 108 OD1 ASN A 11 10.179 1.391 -1.917 1.00 0.00 O ATOM 109 ND2 ASN A 11 7.972 1.391 -2.336 1.00 0.00 N ATOM 0 HA ASN A 11 11.050 -0.455 -0.863 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.299 -1.153 -1.830 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.415 -0.411 -0.247 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.012 2.307 -2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.082 0.899 -2.260 1.00 0.00 H new ATOM 116 N PRO A 12 11.045 -1.666 1.289 1.00 0.00 N ATOM 117 CA PRO A 12 11.111 -2.364 2.577 1.00 0.00 C ATOM 118 C PRO A 12 9.853 -2.158 3.413 1.00 0.00 C ATOM 119 O PRO A 12 9.664 -2.811 4.439 1.00 0.00 O ATOM 120 CB PRO A 12 12.321 -1.726 3.264 1.00 0.00 C ATOM 121 CG PRO A 12 12.437 -0.374 2.649 1.00 0.00 C ATOM 122 CD PRO A 12 11.974 -0.526 1.226 1.00 0.00 C ATOM 0 HA PRO A 12 11.195 -3.444 2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.174 -1.659 4.342 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.224 -2.314 3.101 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.824 0.352 3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.465 -0.014 2.689 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.479 0.376 0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.807 -0.723 0.551 1.00 0.00 H new ATOM 130 N TYR A 13 8.995 -1.247 2.967 1.00 0.00 N ATOM 131 CA TYR A 13 7.755 -0.954 3.676 1.00 0.00 C ATOM 132 C TYR A 13 6.542 -1.322 2.826 1.00 0.00 C ATOM 133 O TYR A 13 6.271 -0.689 1.806 1.00 0.00 O ATOM 134 CB TYR A 13 7.697 0.526 4.054 1.00 0.00 C ATOM 135 CG TYR A 13 8.936 1.018 4.768 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.057 0.905 6.148 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.984 1.596 4.064 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.187 1.353 6.805 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.118 2.046 4.712 1.00 0.00 C ATOM 140 CZ TYR A 13 11.215 1.922 6.082 1.00 0.00 C ATOM 141 OH TYR A 13 12.342 2.370 6.732 1.00 0.00 O ATOM 0 H TYR A 13 9.135 -0.699 2.118 1.00 0.00 H new ATOM 0 HA TYR A 13 7.735 -1.555 4.585 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.550 1.118 3.150 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.829 0.696 4.691 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.254 0.459 6.716 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.911 1.696 2.991 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.265 1.258 7.878 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.924 2.492 4.149 1.00 0.00 H new ATOM 0 HH TYR A 13 12.970 2.742 6.079 1.00 0.00 H new ATOM 151 N GLU A 14 5.815 -2.348 3.257 1.00 0.00 N ATOM 152 CA GLU A 14 4.630 -2.800 2.536 1.00 0.00 C ATOM 153 C GLU A 14 3.424 -2.881 3.468 1.00 0.00 C ATOM 154 O GLU A 14 3.545 -3.285 4.625 1.00 0.00 O ATOM 155 CB GLU A 14 4.886 -4.165 1.895 1.00 0.00 C ATOM 156 CG GLU A 14 5.485 -4.081 0.501 1.00 0.00 C ATOM 157 CD GLU A 14 6.367 -5.270 0.172 1.00 0.00 C ATOM 158 OE1 GLU A 14 7.298 -5.552 0.955 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.126 -5.918 -0.868 1.00 0.00 O ATOM 0 H GLU A 14 6.025 -2.881 4.101 1.00 0.00 H new ATOM 0 HA GLU A 14 4.414 -2.074 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.557 -4.738 2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.946 -4.715 1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.681 -4.016 -0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.070 -3.165 0.415 1.00 0.00 H new ATOM 166 N CYS A 15 2.261 -2.494 2.955 1.00 0.00 N ATOM 167 CA CYS A 15 1.032 -2.521 3.739 1.00 0.00 C ATOM 168 C CYS A 15 0.529 -3.952 3.912 1.00 0.00 C ATOM 169 O CYS A 15 0.246 -4.644 2.934 1.00 0.00 O ATOM 170 CB CYS A 15 -0.045 -1.668 3.068 1.00 0.00 C ATOM 171 SG CYS A 15 -1.482 -1.313 4.130 1.00 0.00 S ATOM 0 H CYS A 15 2.144 -2.158 1.999 1.00 0.00 H new ATOM 0 HA CYS A 15 1.250 -2.109 4.724 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.400 -0.725 2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.389 -2.178 2.168 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.444 -0.819 3.408 1.00 0.00 H new ATOM 176 N HIS A 16 0.420 -4.387 5.163 1.00 0.00 N ATOM 177 CA HIS A 16 -0.050 -5.735 5.465 1.00 0.00 C ATOM 178 C HIS A 16 -1.566 -5.826 5.321 1.00 0.00 C ATOM 179 O HIS A 16 -2.148 -6.901 5.464 1.00 0.00 O ATOM 180 CB HIS A 16 0.365 -6.137 6.881 1.00 0.00 C ATOM 181 CG HIS A 16 -0.166 -5.224 7.943 1.00 0.00 C ATOM 182 ND1 HIS A 16 0.636 -4.628 8.892 1.00 0.00 N ATOM 183 CD2 HIS A 16 -1.427 -4.805 8.201 1.00 0.00 C ATOM 184 CE1 HIS A 16 -0.108 -3.883 9.690 1.00 0.00 C ATOM 185 NE2 HIS A 16 -1.364 -3.973 9.291 1.00 0.00 N ATOM 0 H HIS A 16 0.650 -3.827 5.984 1.00 0.00 H new ATOM 0 HA HIS A 16 0.407 -6.421 4.752 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.018 -7.151 7.078 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.453 -6.156 6.940 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.317 -5.075 7.652 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.250 -3.300 10.526 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.158 -3.501 9.723 1.00 0.00 H new ATOM 193 N GLU A 17 -2.198 -4.692 5.038 1.00 0.00 N ATOM 194 CA GLU A 17 -3.647 -4.645 4.877 1.00 0.00 C ATOM 195 C GLU A 17 -4.047 -5.002 3.448 1.00 0.00 C ATOM 196 O GLU A 17 -4.877 -5.884 3.226 1.00 0.00 O ATOM 197 CB GLU A 17 -4.178 -3.255 5.235 1.00 0.00 C ATOM 198 CG GLU A 17 -3.739 -2.771 6.607 1.00 0.00 C ATOM 199 CD GLU A 17 -4.664 -1.713 7.176 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.825 -2.048 7.493 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.227 -0.550 7.305 1.00 0.00 O ATOM 0 H GLU A 17 -1.730 -3.794 4.915 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.086 -5.379 5.553 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.842 -2.542 4.483 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.267 -3.270 5.196 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.698 -3.619 7.291 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.729 -2.367 6.540 1.00 0.00 H new ATOM 208 N CYS A 18 -3.452 -4.309 2.483 1.00 0.00 N ATOM 209 CA CYS A 18 -3.746 -4.550 1.076 1.00 0.00 C ATOM 210 C CYS A 18 -2.546 -5.175 0.369 1.00 0.00 C ATOM 211 O CYS A 18 -2.686 -6.149 -0.370 1.00 0.00 O ATOM 212 CB CYS A 18 -4.135 -3.242 0.383 1.00 0.00 C ATOM 213 SG CYS A 18 -2.846 -1.956 0.445 1.00 0.00 S ATOM 0 H CYS A 18 -2.763 -3.576 2.650 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.583 -5.246 1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.373 -3.453 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.043 -2.854 0.845 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.434 -1.813 1.670 1.00 0.00 H new ATOM 218 N GLY A 19 -1.367 -4.608 0.603 1.00 0.00 N ATOM 219 CA GLY A 19 -0.160 -5.122 -0.018 1.00 0.00 C ATOM 220 C GLY A 19 0.627 -4.044 -0.736 1.00 0.00 C ATOM 221 O GLY A 19 1.508 -4.342 -1.543 1.00 0.00 O ATOM 0 H GLY A 19 -1.226 -3.802 1.212 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.470 -5.581 0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.425 -5.907 -0.727 1.00 0.00 H new ATOM 225 N LYS A 20 0.309 -2.788 -0.445 1.00 0.00 N ATOM 226 CA LYS A 20 0.992 -1.661 -1.069 1.00 0.00 C ATOM 227 C LYS A 20 2.464 -1.630 -0.673 1.00 0.00 C ATOM 228 O LYS A 20 2.897 -2.378 0.203 1.00 0.00 O ATOM 229 CB LYS A 20 0.318 -0.346 -0.671 1.00 0.00 C ATOM 230 CG LYS A 20 0.783 0.848 -1.488 1.00 0.00 C ATOM 231 CD LYS A 20 -0.268 1.946 -1.518 1.00 0.00 C ATOM 232 CE LYS A 20 -1.227 1.767 -2.685 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.177 0.644 -2.455 1.00 0.00 N ATOM 0 H LYS A 20 -0.418 -2.524 0.220 1.00 0.00 H new ATOM 0 HA LYS A 20 0.927 -1.783 -2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.761 -0.453 -0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.513 -0.152 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.709 1.240 -1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.006 0.529 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.827 1.942 -0.582 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.221 2.917 -1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.786 2.690 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.659 1.581 -3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.079 0.849 -2.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.775 -0.235 -2.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.341 0.532 -1.434 1.00 0.00 H new ATOM 247 N ALA A 21 3.229 -0.758 -1.323 1.00 0.00 N ATOM 248 CA ALA A 21 4.652 -0.628 -1.035 1.00 0.00 C ATOM 249 C ALA A 21 5.072 0.838 -0.996 1.00 0.00 C ATOM 250 O ALA A 21 4.544 1.665 -1.739 1.00 0.00 O ATOM 251 CB ALA A 21 5.471 -1.386 -2.069 1.00 0.00 C ATOM 0 H ALA A 21 2.887 -0.132 -2.052 1.00 0.00 H new ATOM 0 HA ALA A 21 4.840 -1.059 -0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.532 -1.280 -1.842 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.199 -2.441 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.270 -0.980 -3.061 1.00 0.00 H new ATOM 257 N PHE A 22 6.025 1.153 -0.125 1.00 0.00 N ATOM 258 CA PHE A 22 6.514 2.519 0.013 1.00 0.00 C ATOM 259 C PHE A 22 8.017 2.535 0.278 1.00 0.00 C ATOM 260 O PHE A 22 8.585 1.550 0.750 1.00 0.00 O ATOM 261 CB PHE A 22 5.777 3.237 1.145 1.00 0.00 C ATOM 262 CG PHE A 22 4.291 3.017 1.127 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.760 1.763 1.383 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.426 4.065 0.856 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.393 1.559 1.366 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.058 3.866 0.838 1.00 0.00 C ATOM 267 CZ PHE A 22 1.541 2.612 1.094 1.00 0.00 C ATOM 0 H PHE A 22 6.474 0.480 0.496 1.00 0.00 H new ATOM 0 HA PHE A 22 6.322 3.042 -0.924 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.175 2.896 2.101 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.979 4.306 1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.421 0.936 1.598 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.825 5.049 0.657 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.991 0.577 1.565 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.395 4.691 0.624 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.473 2.454 1.082 1.00 0.00 H new ATOM 277 N SER A 23 8.654 3.660 -0.029 1.00 0.00 N ATOM 278 CA SER A 23 10.091 3.803 0.172 1.00 0.00 C ATOM 279 C SER A 23 10.415 4.014 1.648 1.00 0.00 C ATOM 280 O SER A 23 11.293 3.353 2.203 1.00 0.00 O ATOM 281 CB SER A 23 10.629 4.975 -0.652 1.00 0.00 C ATOM 282 OG SER A 23 11.030 4.549 -1.943 1.00 0.00 O ATOM 0 H SER A 23 8.198 4.485 -0.418 1.00 0.00 H new ATOM 0 HA SER A 23 10.572 2.883 -0.160 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.861 5.744 -0.741 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.475 5.428 -0.136 1.00 0.00 H new ATOM 0 HG SER A 23 10.793 3.606 -2.064 1.00 0.00 H new ATOM 288 N ARG A 24 9.699 4.940 2.278 1.00 0.00 N ATOM 289 CA ARG A 24 9.911 5.240 3.689 1.00 0.00 C ATOM 290 C ARG A 24 8.794 4.648 4.543 1.00 0.00 C ATOM 291 O ARG A 24 7.724 4.307 4.038 1.00 0.00 O ATOM 292 CB ARG A 24 9.985 6.753 3.905 1.00 0.00 C ATOM 293 CG ARG A 24 10.730 7.490 2.804 1.00 0.00 C ATOM 294 CD ARG A 24 11.440 8.723 3.340 1.00 0.00 C ATOM 295 NE ARG A 24 12.654 9.026 2.587 1.00 0.00 N ATOM 296 CZ ARG A 24 12.655 9.669 1.424 1.00 0.00 C ATOM 297 NH1 ARG A 24 11.513 10.074 0.886 1.00 0.00 N ATOM 298 NH2 ARG A 24 13.801 9.909 0.799 1.00 0.00 N ATOM 0 H ARG A 24 8.968 5.495 1.834 1.00 0.00 H new ATOM 0 HA ARG A 24 10.856 4.790 3.993 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.973 7.151 3.976 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.474 6.952 4.859 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.458 6.821 2.345 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.029 7.783 2.023 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.764 9.577 3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.693 8.568 4.389 1.00 0.00 H new ATOM 0 HE ARG A 24 13.549 8.728 2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.631 9.892 1.365 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.516 10.567 -0.007 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.681 9.600 1.211 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.801 10.403 -0.094 1.00 0.00 H new ATOM 312 N LYS A 25 9.050 4.528 5.842 1.00 0.00 N ATOM 313 CA LYS A 25 8.068 3.977 6.768 1.00 0.00 C ATOM 314 C LYS A 25 6.811 4.841 6.805 1.00 0.00 C ATOM 315 O LYS A 25 5.696 4.337 6.671 1.00 0.00 O ATOM 316 CB LYS A 25 8.666 3.868 8.172 1.00 0.00 C ATOM 317 CG LYS A 25 7.650 3.499 9.239 1.00 0.00 C ATOM 318 CD LYS A 25 7.485 1.993 9.356 1.00 0.00 C ATOM 319 CE LYS A 25 6.381 1.482 8.443 1.00 0.00 C ATOM 320 NZ LYS A 25 6.501 0.018 8.194 1.00 0.00 N ATOM 0 H LYS A 25 9.930 4.805 6.277 1.00 0.00 H new ATOM 0 HA LYS A 25 7.794 2.982 6.418 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.459 3.120 8.163 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.128 4.819 8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.965 3.907 10.199 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.689 3.954 9.000 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.425 1.502 9.103 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.256 1.730 10.389 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.411 1.696 8.891 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.418 2.016 7.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.618 -0.152 7.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.327 -0.354 8.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.642 -0.463 8.529 1.00 0.00 H new ATOM 334 N TYR A 26 6.999 6.143 6.985 1.00 0.00 N ATOM 335 CA TYR A 26 5.880 7.077 7.040 1.00 0.00 C ATOM 336 C TYR A 26 5.024 6.976 5.781 1.00 0.00 C ATOM 337 O TYR A 26 3.795 6.985 5.851 1.00 0.00 O ATOM 338 CB TYR A 26 6.391 8.508 7.210 1.00 0.00 C ATOM 339 CG TYR A 26 6.560 9.250 5.903 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.715 9.105 5.144 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.565 10.095 5.427 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.874 9.781 3.950 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.715 10.773 4.233 1.00 0.00 C ATOM 344 CZ TYR A 26 6.871 10.613 3.498 1.00 0.00 C ATOM 345 OH TYR A 26 7.025 11.289 2.309 1.00 0.00 O ATOM 0 H TYR A 26 7.916 6.576 7.095 1.00 0.00 H new ATOM 0 HA TYR A 26 5.262 6.815 7.899 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.697 9.060 7.844 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.348 8.484 7.731 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.502 8.453 5.494 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.659 10.224 6.000 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.779 9.659 3.373 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.931 11.425 3.877 1.00 0.00 H new ATOM 0 HH TYR A 26 6.227 11.831 2.135 1.00 0.00 H new ATOM 355 N GLN A 27 5.684 6.879 4.631 1.00 0.00 N ATOM 356 CA GLN A 27 4.984 6.776 3.356 1.00 0.00 C ATOM 357 C GLN A 27 3.928 5.676 3.402 1.00 0.00 C ATOM 358 O GLN A 27 2.919 5.740 2.699 1.00 0.00 O ATOM 359 CB GLN A 27 5.977 6.499 2.226 1.00 0.00 C ATOM 360 CG GLN A 27 6.845 7.696 1.873 1.00 0.00 C ATOM 361 CD GLN A 27 7.350 7.649 0.444 1.00 0.00 C ATOM 362 OE1 GLN A 27 6.933 6.802 -0.346 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.253 8.562 0.105 1.00 0.00 N ATOM 0 H GLN A 27 6.701 6.870 4.556 1.00 0.00 H new ATOM 0 HA GLN A 27 4.485 7.726 3.167 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.620 5.667 2.514 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.427 6.185 1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.273 8.612 2.022 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.695 7.737 2.554 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.570 9.245 0.793 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.629 8.580 -0.843 1.00 0.00 H new ATOM 372 N LEU A 28 4.167 4.668 4.233 1.00 0.00 N ATOM 373 CA LEU A 28 3.237 3.552 4.370 1.00 0.00 C ATOM 374 C LEU A 28 2.144 3.876 5.384 1.00 0.00 C ATOM 375 O LEU A 28 0.962 3.637 5.136 1.00 0.00 O ATOM 376 CB LEU A 28 3.985 2.288 4.796 1.00 0.00 C ATOM 377 CG LEU A 28 3.141 1.201 5.462 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.873 0.944 4.662 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.946 -0.081 5.615 1.00 0.00 C ATOM 0 H LEU A 28 4.997 4.600 4.822 1.00 0.00 H new ATOM 0 HA LEU A 28 2.769 3.380 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.464 1.860 3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.780 2.575 5.484 1.00 0.00 H new ATOM 0 HG LEU A 28 2.855 1.548 6.455 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.285 0.167 5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.287 1.861 4.605 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.137 0.619 3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.329 -0.843 6.091 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.262 -0.431 4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.824 0.112 6.231 1.00 0.00 H new ATOM 391 N ILE A 29 2.548 4.423 6.526 1.00 0.00 N ATOM 392 CA ILE A 29 1.603 4.783 7.576 1.00 0.00 C ATOM 393 C ILE A 29 0.478 5.655 7.029 1.00 0.00 C ATOM 394 O ILE A 29 -0.700 5.385 7.261 1.00 0.00 O ATOM 395 CB ILE A 29 2.300 5.528 8.730 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.030 4.537 9.639 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.287 6.338 9.525 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.300 3.982 9.032 1.00 0.00 C ATOM 0 H ILE A 29 3.523 4.626 6.747 1.00 0.00 H new ATOM 0 HA ILE A 29 1.185 3.851 7.956 1.00 0.00 H new ATOM 0 HB ILE A 29 3.035 6.214 8.309 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.272 5.030 10.580 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.359 3.711 9.876 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.794 6.859 10.337 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.809 7.066 8.870 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.531 5.670 9.939 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.764 3.287 9.732 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.062 3.460 8.105 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.990 4.799 8.821 1.00 0.00 H new ATOM 410 N SER A 30 0.851 6.702 6.298 1.00 0.00 N ATOM 411 CA SER A 30 -0.126 7.616 5.719 1.00 0.00 C ATOM 412 C SER A 30 -1.175 6.852 4.916 1.00 0.00 C ATOM 413 O SER A 30 -2.336 7.258 4.844 1.00 0.00 O ATOM 414 CB SER A 30 0.572 8.640 4.822 1.00 0.00 C ATOM 415 OG SER A 30 -0.206 9.817 4.691 1.00 0.00 O ATOM 0 H SER A 30 1.822 6.937 6.093 1.00 0.00 H new ATOM 0 HA SER A 30 -0.626 8.138 6.534 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.547 8.890 5.240 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.749 8.206 3.838 1.00 0.00 H new ATOM 0 HG SER A 30 0.262 10.456 4.114 1.00 0.00 H new ATOM 421 N HIS A 31 -0.759 5.742 4.315 1.00 0.00 N ATOM 422 CA HIS A 31 -1.662 4.920 3.517 1.00 0.00 C ATOM 423 C HIS A 31 -2.605 4.122 4.414 1.00 0.00 C ATOM 424 O HIS A 31 -3.816 4.107 4.198 1.00 0.00 O ATOM 425 CB HIS A 31 -0.865 3.970 2.623 1.00 0.00 C ATOM 426 CG HIS A 31 -1.710 2.935 1.945 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.492 3.207 0.842 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.890 1.622 2.218 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.119 2.106 0.468 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.771 1.130 1.286 1.00 0.00 N ATOM 0 H HIS A 31 0.197 5.391 4.365 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.258 5.583 2.890 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.340 4.552 1.865 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.105 3.470 3.224 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.427 1.065 3.019 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.800 2.019 -0.365 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.103 0.167 1.234 1.00 0.00 H new ATOM 438 N GLN A 32 -2.039 3.461 5.419 1.00 0.00 N ATOM 439 CA GLN A 32 -2.830 2.660 6.346 1.00 0.00 C ATOM 440 C GLN A 32 -4.011 3.460 6.886 1.00 0.00 C ATOM 441 O GLN A 32 -5.044 2.895 7.246 1.00 0.00 O ATOM 442 CB GLN A 32 -1.957 2.173 7.504 1.00 0.00 C ATOM 443 CG GLN A 32 -0.730 1.395 7.056 1.00 0.00 C ATOM 444 CD GLN A 32 -0.148 0.536 8.160 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.227 1.037 9.220 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.071 -0.768 7.918 1.00 0.00 N ATOM 0 H GLN A 32 -1.037 3.464 5.612 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.217 1.797 5.803 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.637 3.032 8.093 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.557 1.543 8.160 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.995 0.761 6.210 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.030 2.093 6.705 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.394 -1.141 7.025 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.311 -1.396 8.625 1.00 0.00 H new ATOM 455 N ARG A 33 -3.851 4.779 6.940 1.00 0.00 N ATOM 456 CA ARG A 33 -4.904 5.656 7.437 1.00 0.00 C ATOM 457 C ARG A 33 -6.217 5.400 6.704 1.00 0.00 C ATOM 458 O ARG A 33 -7.294 5.450 7.299 1.00 0.00 O ATOM 459 CB ARG A 33 -4.495 7.121 7.275 1.00 0.00 C ATOM 460 CG ARG A 33 -3.122 7.437 7.846 1.00 0.00 C ATOM 461 CD ARG A 33 -3.085 7.232 9.352 1.00 0.00 C ATOM 462 NE ARG A 33 -3.527 8.420 10.077 1.00 0.00 N ATOM 463 CZ ARG A 33 -4.798 8.670 10.373 1.00 0.00 C ATOM 464 NH1 ARG A 33 -5.747 7.819 10.007 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.122 9.773 11.036 1.00 0.00 N ATOM 0 H ARG A 33 -3.003 5.263 6.646 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.051 5.441 8.495 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.506 7.378 6.216 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.237 7.753 7.764 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.374 6.801 7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.858 8.468 7.611 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.720 6.387 9.619 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.071 6.977 9.658 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.821 9.095 10.372 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.502 6.970 9.497 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.722 8.013 10.235 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.395 10.430 11.319 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.098 9.964 11.263 1.00 0.00 H new ATOM 479 N THR A 34 -6.121 5.124 5.407 1.00 0.00 N ATOM 480 CA THR A 34 -7.300 4.861 4.592 1.00 0.00 C ATOM 481 C THR A 34 -8.049 3.630 5.088 1.00 0.00 C ATOM 482 O THR A 34 -9.277 3.572 5.030 1.00 0.00 O ATOM 483 CB THR A 34 -6.926 4.658 3.111 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.268 3.398 2.941 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.021 5.779 2.623 1.00 0.00 C ATOM 0 H THR A 34 -5.238 5.077 4.899 1.00 0.00 H new ATOM 0 HA THR A 34 -7.945 5.735 4.680 1.00 0.00 H new ATOM 0 HB THR A 34 -7.843 4.671 2.522 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.374 3.439 3.340 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.770 5.614 1.575 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.536 6.734 2.727 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.107 5.793 3.217 1.00 0.00 H new ATOM 493 N HIS A 35 -7.301 2.646 5.578 1.00 0.00 N ATOM 494 CA HIS A 35 -7.895 1.415 6.087 1.00 0.00 C ATOM 495 C HIS A 35 -8.609 1.663 7.412 1.00 0.00 C ATOM 496 O HIS A 35 -9.672 1.098 7.670 1.00 0.00 O ATOM 497 CB HIS A 35 -6.820 0.342 6.267 1.00 0.00 C ATOM 498 CG HIS A 35 -6.390 -0.297 4.983 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.200 -1.144 4.255 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.228 -0.208 4.295 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.553 -1.549 3.177 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.354 -0.995 3.177 1.00 0.00 N ATOM 0 H HIS A 35 -6.283 2.677 5.633 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.628 1.067 5.359 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.951 0.788 6.750 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.197 -0.429 6.939 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.362 0.374 4.574 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.939 -2.219 2.423 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.638 -1.130 2.463 1.00 0.00 H new