USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 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 29 ASN : amide:sc= -2.24! C(o=-5!,f=-4.1!) USER MOD Set 1.2: A 30 GLN : amide:sc= -2.77 K(o=-5,f=-3.9!) USER MOD Set 2.1: A 15 CYS SG : rot -140:sc= 0.248 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.634 USER MOD Set 2.3: A 20 LYS NZ :NH3+ -153:sc= -0.0223 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -2.2 K(o=-2.1,f=-6.7!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.801 K(o=-2.1,f=-3.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.000405 USER MOD Single : A 14 SER OG : rot 180:sc=-0.00426 USER MOD Single : A 16 ASN : amide:sc= -0.407 K(o=-0.41,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.18 USER MOD Single : A 27 HIS : no HD1:sc= -2.99! C(o=-3!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.072 4.545 -4.531 1.00 0.00 N ATOM 103 CA LYS A 11 3.788 5.039 -3.189 1.00 0.00 C ATOM 104 C LYS A 11 4.965 4.779 -2.254 1.00 0.00 C ATOM 105 O LYS A 11 5.645 3.757 -2.342 1.00 0.00 O ATOM 106 CB LYS A 11 2.526 4.373 -2.634 1.00 0.00 C ATOM 107 CG LYS A 11 1.237 5.012 -3.121 1.00 0.00 C ATOM 108 CD LYS A 11 0.954 4.663 -4.572 1.00 0.00 C ATOM 109 CE LYS A 11 -0.530 4.760 -4.890 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.918 3.856 -6.008 1.00 0.00 N ATOM 0 HA LYS A 11 3.626 6.115 -3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.528 3.320 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.553 4.413 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.407 4.679 -2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.303 6.095 -3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.512 5.335 -5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.306 3.653 -4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.109 4.508 -4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.779 5.788 -5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.937 3.952 -6.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.384 4.112 -6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.704 2.872 -5.749 1.00 0.00 H new ATOM 124 N PRO A 12 5.211 5.725 -1.335 1.00 0.00 N ATOM 125 CA PRO A 12 6.305 5.620 -0.365 1.00 0.00 C ATOM 126 C PRO A 12 6.054 4.535 0.677 1.00 0.00 C ATOM 127 O PRO A 12 6.991 3.922 1.187 1.00 0.00 O ATOM 128 CB PRO A 12 6.327 7.001 0.296 1.00 0.00 C ATOM 129 CG PRO A 12 4.940 7.520 0.135 1.00 0.00 C ATOM 130 CD PRO A 12 4.441 6.969 -1.172 1.00 0.00 C ATOM 0 HA PRO A 12 7.246 5.345 -0.841 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.604 6.932 1.348 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.053 7.658 -0.183 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.305 7.200 0.961 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.929 8.610 0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.368 6.777 -1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.619 7.662 -1.994 1.00 0.00 H new ATOM 138 N TYR A 13 4.783 4.303 0.988 1.00 0.00 N ATOM 139 CA TYR A 13 4.409 3.293 1.971 1.00 0.00 C ATOM 140 C TYR A 13 3.820 2.062 1.289 1.00 0.00 C ATOM 141 O TYR A 13 3.043 2.176 0.341 1.00 0.00 O ATOM 142 CB TYR A 13 3.402 3.870 2.967 1.00 0.00 C ATOM 143 CG TYR A 13 3.866 5.150 3.625 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.646 5.121 4.774 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.522 6.389 3.097 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.071 6.288 5.378 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.944 7.561 3.694 1.00 0.00 C ATOM 148 CZ TYR A 13 4.718 7.505 4.834 1.00 0.00 C ATOM 149 OH TYR A 13 5.139 8.671 5.433 1.00 0.00 O ATOM 0 H TYR A 13 3.995 4.801 0.574 1.00 0.00 H new ATOM 0 HA TYR A 13 5.309 2.993 2.508 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.460 4.057 2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.201 3.127 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.925 4.170 5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.915 6.436 2.205 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.676 6.248 6.271 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.669 8.516 3.270 1.00 0.00 H new ATOM 0 HH TYR A 13 4.805 9.439 4.924 1.00 0.00 H new ATOM 159 N SER A 14 4.194 0.885 1.781 1.00 0.00 N ATOM 160 CA SER A 14 3.706 -0.368 1.219 1.00 0.00 C ATOM 161 C SER A 14 3.578 -1.436 2.301 1.00 0.00 C ATOM 162 O SER A 14 4.450 -1.574 3.159 1.00 0.00 O ATOM 163 CB SER A 14 4.645 -0.856 0.114 1.00 0.00 C ATOM 164 OG SER A 14 4.803 0.128 -0.893 1.00 0.00 O ATOM 0 H SER A 14 4.834 0.774 2.568 1.00 0.00 H new ATOM 0 HA SER A 14 2.719 -0.186 0.794 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.617 -1.103 0.541 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.249 -1.771 -0.326 1.00 0.00 H new ATOM 0 HG SER A 14 5.409 -0.208 -1.586 1.00 0.00 H new ATOM 170 N CYS A 15 2.485 -2.189 2.254 1.00 0.00 N ATOM 171 CA CYS A 15 2.240 -3.245 3.229 1.00 0.00 C ATOM 172 C CYS A 15 3.008 -4.511 2.864 1.00 0.00 C ATOM 173 O CYS A 15 2.637 -5.230 1.937 1.00 0.00 O ATOM 174 CB CYS A 15 0.743 -3.550 3.316 1.00 0.00 C ATOM 175 SG CYS A 15 0.344 -5.042 4.282 1.00 0.00 S ATOM 0 H CYS A 15 1.754 -2.088 1.550 1.00 0.00 H new ATOM 0 HA CYS A 15 2.590 -2.897 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.234 -2.695 3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.347 -3.667 2.307 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.614 -5.696 3.695 1.00 0.00 H new ATOM 180 N ASN A 16 4.082 -4.778 3.601 1.00 0.00 N ATOM 181 CA ASN A 16 4.904 -5.958 3.356 1.00 0.00 C ATOM 182 C ASN A 16 4.329 -7.179 4.067 1.00 0.00 C ATOM 183 O ASN A 16 5.065 -7.972 4.655 1.00 0.00 O ATOM 184 CB ASN A 16 6.340 -5.711 3.822 1.00 0.00 C ATOM 185 CG ASN A 16 6.459 -5.673 5.333 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.915 -4.783 5.987 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.173 -6.641 5.895 1.00 0.00 N ATOM 0 H ASN A 16 4.403 -4.193 4.373 1.00 0.00 H new ATOM 0 HA ASN A 16 4.906 -6.152 2.283 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.987 -6.496 3.429 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.696 -4.767 3.408 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.288 -6.667 6.908 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.606 -7.358 5.314 1.00 0.00 H new ATOM 194 N VAL A 17 3.009 -7.324 4.010 1.00 0.00 N ATOM 195 CA VAL A 17 2.335 -8.449 4.648 1.00 0.00 C ATOM 196 C VAL A 17 1.357 -9.119 3.688 1.00 0.00 C ATOM 197 O VAL A 17 1.409 -10.331 3.478 1.00 0.00 O ATOM 198 CB VAL A 17 1.574 -8.004 5.911 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.898 -9.195 6.574 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.515 -7.307 6.881 1.00 0.00 C ATOM 0 H VAL A 17 2.385 -6.677 3.529 1.00 0.00 H new ATOM 0 HA VAL A 17 3.108 -9.163 4.932 1.00 0.00 H new ATOM 0 HB VAL A 17 0.800 -7.294 5.618 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.365 -8.862 7.465 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.192 -9.647 5.877 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.651 -9.930 6.856 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.961 -6.999 7.768 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.312 -7.992 7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.948 -6.429 6.401 1.00 0.00 H new ATOM 210 N CYS A 18 0.466 -8.322 3.108 1.00 0.00 N ATOM 211 CA CYS A 18 -0.524 -8.837 2.170 1.00 0.00 C ATOM 212 C CYS A 18 -0.276 -8.296 0.765 1.00 0.00 C ATOM 213 O CYS A 18 -0.400 -9.020 -0.221 1.00 0.00 O ATOM 214 CB CYS A 18 -1.935 -8.464 2.630 1.00 0.00 C ATOM 215 SG CYS A 18 -2.327 -6.692 2.464 1.00 0.00 S ATOM 0 H CYS A 18 0.409 -7.317 3.271 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.432 -9.923 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.658 -9.041 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.054 -8.755 3.674 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.541 -6.476 2.877 1.00 0.00 H new ATOM 220 N GLY A 19 0.077 -7.016 0.683 1.00 0.00 N ATOM 221 CA GLY A 19 0.338 -6.399 -0.604 1.00 0.00 C ATOM 222 C GLY A 19 -0.503 -5.159 -0.833 1.00 0.00 C ATOM 223 O GLY A 19 -1.443 -5.174 -1.629 1.00 0.00 O ATOM 0 H GLY A 19 0.187 -6.396 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.394 -6.136 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.139 -7.121 -1.396 1.00 0.00 H new ATOM 227 N LYS A 20 -0.166 -4.080 -0.134 1.00 0.00 N ATOM 228 CA LYS A 20 -0.896 -2.825 -0.264 1.00 0.00 C ATOM 229 C LYS A 20 0.065 -1.647 -0.388 1.00 0.00 C ATOM 230 O LYS A 20 1.272 -1.795 -0.195 1.00 0.00 O ATOM 231 CB LYS A 20 -1.818 -2.620 0.940 1.00 0.00 C ATOM 232 CG LYS A 20 -3.059 -1.803 0.624 1.00 0.00 C ATOM 233 CD LYS A 20 -4.185 -2.099 1.600 1.00 0.00 C ATOM 234 CE LYS A 20 -4.967 -3.337 1.190 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.361 -3.311 1.715 1.00 0.00 N ATOM 0 H LYS A 20 0.609 -4.050 0.529 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.499 -2.877 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.122 -3.594 1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.260 -2.125 1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.815 -0.741 0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.390 -2.020 -0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.774 -2.242 2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.858 -1.243 1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.990 -3.409 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.457 -4.227 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.707 -4.285 1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.376 -2.827 2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.974 -2.802 1.047 1.00 0.00 H new ATOM 249 N ALA A 21 -0.478 -0.477 -0.709 1.00 0.00 N ATOM 250 CA ALA A 21 0.331 0.727 -0.854 1.00 0.00 C ATOM 251 C ALA A 21 -0.436 1.962 -0.396 1.00 0.00 C ATOM 252 O ALA A 21 -1.641 2.075 -0.620 1.00 0.00 O ATOM 253 CB ALA A 21 0.783 0.888 -2.298 1.00 0.00 C ATOM 0 H ALA A 21 -1.475 -0.338 -0.874 1.00 0.00 H new ATOM 0 HA ALA A 21 1.211 0.623 -0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.386 1.791 -2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.377 0.023 -2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.090 0.966 -2.946 1.00 0.00 H new ATOM 259 N PHE A 22 0.270 2.887 0.246 1.00 0.00 N ATOM 260 CA PHE A 22 -0.345 4.114 0.737 1.00 0.00 C ATOM 261 C PHE A 22 0.567 5.314 0.496 1.00 0.00 C ATOM 262 O PHE A 22 1.783 5.169 0.371 1.00 0.00 O ATOM 263 CB PHE A 22 -0.660 3.990 2.229 1.00 0.00 C ATOM 264 CG PHE A 22 -1.462 2.768 2.573 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.832 1.566 2.852 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.846 2.821 2.618 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.568 0.439 3.168 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.587 1.698 2.934 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.947 0.505 3.210 1.00 0.00 C ATOM 0 H PHE A 22 1.269 2.810 0.438 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.274 4.270 0.188 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.275 3.971 2.789 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.207 4.876 2.552 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.246 1.509 2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.352 3.751 2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.065 -0.492 3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.665 1.753 2.965 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.524 -0.374 3.458 1.00 0.00 H new ATOM 279 N VAL A 23 -0.030 6.500 0.433 1.00 0.00 N ATOM 280 CA VAL A 23 0.727 7.726 0.207 1.00 0.00 C ATOM 281 C VAL A 23 1.246 8.300 1.521 1.00 0.00 C ATOM 282 O VAL A 23 2.319 8.904 1.566 1.00 0.00 O ATOM 283 CB VAL A 23 -0.129 8.791 -0.504 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.694 10.040 -0.780 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.713 8.232 -1.792 1.00 0.00 C ATOM 0 H VAL A 23 -1.035 6.638 0.535 1.00 0.00 H new ATOM 0 HA VAL A 23 1.571 7.465 -0.431 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.954 9.066 0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.073 10.781 -1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.059 10.451 0.161 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.541 9.784 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.315 8.998 -2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.096 7.927 -2.456 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.339 7.370 -1.563 1.00 0.00 H new ATOM 295 N LEU A 24 0.479 8.108 2.588 1.00 0.00 N ATOM 296 CA LEU A 24 0.861 8.607 3.905 1.00 0.00 C ATOM 297 C LEU A 24 1.173 7.454 4.854 1.00 0.00 C ATOM 298 O LEU A 24 0.956 6.289 4.523 1.00 0.00 O ATOM 299 CB LEU A 24 -0.256 9.474 4.487 1.00 0.00 C ATOM 300 CG LEU A 24 -0.798 10.574 3.574 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.105 11.127 4.121 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.228 11.686 3.412 1.00 0.00 C ATOM 0 H LEU A 24 -0.411 7.610 2.568 1.00 0.00 H new ATOM 0 HA LEU A 24 1.760 9.213 3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.084 8.823 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.111 9.938 5.402 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.994 10.141 2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.475 11.909 3.458 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.841 10.326 4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.937 11.544 5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.175 12.460 2.759 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.456 12.116 4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.139 11.279 2.973 1.00 0.00 H new ATOM 314 N SER A 25 1.682 7.789 6.035 1.00 0.00 N ATOM 315 CA SER A 25 2.026 6.782 7.032 1.00 0.00 C ATOM 316 C SER A 25 0.783 6.315 7.784 1.00 0.00 C ATOM 317 O SER A 25 0.553 5.117 7.941 1.00 0.00 O ATOM 318 CB SER A 25 3.053 7.340 8.019 1.00 0.00 C ATOM 319 OG SER A 25 2.479 8.342 8.841 1.00 0.00 O ATOM 0 H SER A 25 1.865 8.750 6.325 1.00 0.00 H new ATOM 0 HA SER A 25 2.459 5.927 6.513 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.440 6.533 8.641 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.900 7.755 7.472 1.00 0.00 H new ATOM 0 HG SER A 25 3.155 8.681 9.464 1.00 0.00 H new ATOM 325 N ALA A 26 -0.015 7.272 8.247 1.00 0.00 N ATOM 326 CA ALA A 26 -1.235 6.961 8.980 1.00 0.00 C ATOM 327 C ALA A 26 -2.105 5.976 8.206 1.00 0.00 C ATOM 328 O ALA A 26 -2.671 5.046 8.781 1.00 0.00 O ATOM 329 CB ALA A 26 -2.012 8.235 9.277 1.00 0.00 C ATOM 0 H ALA A 26 0.162 8.269 8.127 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.953 6.493 9.923 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.921 7.987 9.825 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.397 8.905 9.878 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.275 8.727 8.341 1.00 0.00 H new ATOM 335 N HIS A 27 -2.209 6.188 6.897 1.00 0.00 N ATOM 336 CA HIS A 27 -3.011 5.319 6.044 1.00 0.00 C ATOM 337 C HIS A 27 -2.520 3.876 6.123 1.00 0.00 C ATOM 338 O HIS A 27 -3.314 2.947 6.278 1.00 0.00 O ATOM 339 CB HIS A 27 -2.964 5.807 4.595 1.00 0.00 C ATOM 340 CG HIS A 27 -3.782 7.037 4.351 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.544 7.904 3.306 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.842 7.544 5.024 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.420 8.892 3.347 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.220 8.696 4.380 1.00 0.00 N ATOM 0 H HIS A 27 -1.748 6.954 6.405 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.041 5.354 6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.928 6.009 4.322 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.317 5.010 3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.304 7.121 5.904 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.473 9.719 2.654 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.993 9.302 4.654 1.00 0.00 H new ATOM 352 N LEU A 28 -1.208 3.696 6.016 1.00 0.00 N ATOM 353 CA LEU A 28 -0.611 2.367 6.075 1.00 0.00 C ATOM 354 C LEU A 28 -0.789 1.751 7.459 1.00 0.00 C ATOM 355 O LEU A 28 -1.120 0.573 7.587 1.00 0.00 O ATOM 356 CB LEU A 28 0.875 2.438 5.722 1.00 0.00 C ATOM 357 CG LEU A 28 1.712 1.211 6.089 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.411 0.058 5.144 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.195 1.550 6.065 1.00 0.00 C ATOM 0 H LEU A 28 -0.538 4.454 5.888 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.120 1.734 5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.965 2.607 4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.305 3.308 6.219 1.00 0.00 H new ATOM 0 HG LEU A 28 1.447 0.903 7.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.015 -0.806 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.355 -0.202 5.212 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.647 0.354 4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.775 0.665 6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.476 1.884 5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.398 2.344 6.783 1.00 0.00 H new ATOM 371 N ASN A 29 -0.568 2.557 8.492 1.00 0.00 N ATOM 372 CA ASN A 29 -0.705 2.092 9.868 1.00 0.00 C ATOM 373 C ASN A 29 -2.088 1.493 10.104 1.00 0.00 C ATOM 374 O ASN A 29 -2.213 0.341 10.517 1.00 0.00 O ATOM 375 CB ASN A 29 -0.461 3.244 10.844 1.00 0.00 C ATOM 376 CG ASN A 29 -1.136 3.019 12.184 1.00 0.00 C ATOM 377 OD1 ASN A 29 -1.383 1.881 12.584 1.00 0.00 O ATOM 378 ND2 ASN A 29 -1.438 4.106 12.884 1.00 0.00 N ATOM 0 H ASN A 29 -0.293 3.535 8.403 1.00 0.00 H new ATOM 0 HA ASN A 29 0.041 1.316 10.040 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.611 3.367 10.996 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.829 4.172 10.406 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.893 4.017 13.792 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.215 5.030 12.513 1.00 0.00 H new ATOM 385 N GLN A 30 -3.122 2.285 9.840 1.00 0.00 N ATOM 386 CA GLN A 30 -4.496 1.833 10.024 1.00 0.00 C ATOM 387 C GLN A 30 -4.704 0.456 9.402 1.00 0.00 C ATOM 388 O GLN A 30 -5.310 -0.427 10.011 1.00 0.00 O ATOM 389 CB GLN A 30 -5.473 2.836 9.408 1.00 0.00 C ATOM 390 CG GLN A 30 -5.919 3.923 10.374 1.00 0.00 C ATOM 391 CD GLN A 30 -4.757 4.571 11.100 1.00 0.00 C ATOM 392 OE1 GLN A 30 -4.194 5.563 10.635 1.00 0.00 O ATOM 393 NE2 GLN A 30 -4.390 4.012 12.248 1.00 0.00 N ATOM 0 H GLN A 30 -3.035 3.242 9.498 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.687 1.761 11.095 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.004 3.302 8.541 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.351 2.300 9.046 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.471 4.686 9.826 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.606 3.495 11.104 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.884 3.191 12.596 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.614 4.404 12.781 1.00 0.00 H new ATOM 402 N HIS A 31 -4.199 0.279 8.186 1.00 0.00 N ATOM 403 CA HIS A 31 -4.329 -0.992 7.481 1.00 0.00 C ATOM 404 C HIS A 31 -3.703 -2.126 8.286 1.00 0.00 C ATOM 405 O HIS A 31 -4.351 -3.136 8.564 1.00 0.00 O ATOM 406 CB HIS A 31 -3.672 -0.905 6.103 1.00 0.00 C ATOM 407 CG HIS A 31 -3.689 -2.199 5.349 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.851 -2.805 4.921 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.677 -3.001 4.944 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.553 -3.925 4.288 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.240 -4.067 4.287 1.00 0.00 N ATOM 0 H HIS A 31 -3.696 0.999 7.668 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.391 -1.203 7.356 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.183 -0.144 5.513 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.639 -0.577 6.222 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.623 -2.834 5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.263 -4.609 3.846 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.728 -4.842 3.867 1.00 0.00 H new ATOM 419 N LEU A 32 -2.439 -1.954 8.657 1.00 0.00 N ATOM 420 CA LEU A 32 -1.724 -2.963 9.430 1.00 0.00 C ATOM 421 C LEU A 32 -2.642 -3.610 10.463 1.00 0.00 C ATOM 422 O LEU A 32 -2.480 -4.781 10.805 1.00 0.00 O ATOM 423 CB LEU A 32 -0.514 -2.338 10.127 1.00 0.00 C ATOM 424 CG LEU A 32 0.595 -1.821 9.210 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.678 -1.127 10.022 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.186 -2.960 8.392 1.00 0.00 C ATOM 0 H LEU A 32 -1.888 -1.125 8.435 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.380 -3.735 8.742 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.863 -1.510 10.744 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.085 -3.080 10.801 1.00 0.00 H new ATOM 0 HG LEU A 32 0.162 -1.094 8.523 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.459 -0.766 9.353 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.245 -0.285 10.562 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.108 -1.832 10.733 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.974 -2.573 7.745 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.603 -3.711 9.063 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.405 -3.413 7.781 1.00 0.00 H new ATOM 438 N ARG A 33 -3.607 -2.839 10.954 1.00 0.00 N ATOM 439 CA ARG A 33 -4.551 -3.337 11.946 1.00 0.00 C ATOM 440 C ARG A 33 -5.163 -4.661 11.499 1.00 0.00 C ATOM 441 O ARG A 33 -5.198 -5.629 12.259 1.00 0.00 O ATOM 442 CB ARG A 33 -5.658 -2.309 12.190 1.00 0.00 C ATOM 443 CG ARG A 33 -5.160 -1.015 12.814 1.00 0.00 C ATOM 444 CD ARG A 33 -6.256 0.038 12.860 1.00 0.00 C ATOM 445 NE ARG A 33 -7.204 -0.205 13.944 1.00 0.00 N ATOM 446 CZ ARG A 33 -6.941 0.049 15.221 1.00 0.00 C ATOM 447 NH1 ARG A 33 -5.766 0.552 15.572 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.856 -0.200 16.150 1.00 0.00 N ATOM 0 H ARG A 33 -3.755 -1.868 10.681 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.007 -3.503 12.876 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.146 -2.081 11.242 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.414 -2.749 12.840 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.800 -1.212 13.824 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.313 -0.636 12.242 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.807 1.023 12.985 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.788 0.049 11.909 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.118 -0.591 13.708 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.061 0.745 14.861 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.567 0.746 16.553 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.761 -0.587 15.883 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.654 -0.005 17.130 1.00 0.00 H new ATOM 462 N VAL A 34 -5.644 -4.697 10.260 1.00 0.00 N ATOM 463 CA VAL A 34 -6.253 -5.902 9.711 1.00 0.00 C ATOM 464 C VAL A 34 -5.351 -7.114 9.911 1.00 0.00 C ATOM 465 O VAL A 34 -5.811 -8.256 9.877 1.00 0.00 O ATOM 466 CB VAL A 34 -6.556 -5.743 8.209 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.611 -4.670 7.987 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.284 -5.418 7.441 1.00 0.00 C ATOM 0 H VAL A 34 -5.623 -3.905 9.618 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.189 -6.057 10.248 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.949 -6.688 7.834 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.812 -4.572 6.920 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.529 -4.949 8.505 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.250 -3.718 8.377 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.516 -5.309 6.382 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.860 -4.487 7.817 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.563 -6.225 7.573 1.00 0.00 H new ATOM 478 N HIS A 35 -4.063 -6.859 10.120 1.00 0.00 N ATOM 479 CA HIS A 35 -3.095 -7.930 10.327 1.00 0.00 C ATOM 480 C HIS A 35 -2.758 -8.079 11.807 1.00 0.00 C ATOM 481 O HIS A 35 -1.590 -8.200 12.180 1.00 0.00 O ATOM 482 CB HIS A 35 -1.821 -7.656 9.526 1.00 0.00 C ATOM 483 CG HIS A 35 -2.072 -7.386 8.075 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.927 -8.146 7.305 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.576 -6.432 7.253 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.944 -7.673 6.072 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.133 -6.632 6.014 1.00 0.00 N ATOM 0 H HIS A 35 -3.666 -5.920 10.150 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.541 -8.862 9.979 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.304 -6.801 9.962 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.153 -8.512 9.617 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.873 -5.657 7.522 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.523 -8.070 5.251 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.950 -6.068 5.184 1.00 0.00 H new