USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 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 -143:sc= -0.295 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.132 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0876 K(o=-2.2,f=-8.9!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.99 K(o=-2.2,f=-6.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.123 K(o=0.12,f=-3.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.773 K(o=-0.77,f=-0.15) USER MOD Single : A 29 ASN : amide:sc= -0.0195 K(o=-0.02,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.788 4.766 -4.669 1.00 0.00 N ATOM 103 CA LYS A 11 3.611 5.269 -3.311 1.00 0.00 C ATOM 104 C LYS A 11 4.830 4.951 -2.450 1.00 0.00 C ATOM 105 O LYS A 11 5.454 3.898 -2.581 1.00 0.00 O ATOM 106 CB LYS A 11 2.356 4.663 -2.681 1.00 0.00 C ATOM 107 CG LYS A 11 1.061 5.183 -3.281 1.00 0.00 C ATOM 108 CD LYS A 11 0.670 4.403 -4.525 1.00 0.00 C ATOM 109 CE LYS A 11 -0.815 4.538 -4.824 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.255 3.596 -5.889 1.00 0.00 N ATOM 0 HA LYS A 11 3.497 6.352 -3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.390 3.579 -2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.360 4.871 -1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.263 5.114 -2.542 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.173 6.238 -3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.248 4.761 -5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.921 3.351 -4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.387 4.351 -3.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.032 5.561 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.273 3.720 -6.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.728 3.791 -6.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.072 2.618 -5.585 1.00 0.00 H new ATOM 124 N PRO A 12 5.177 5.880 -1.548 1.00 0.00 N ATOM 125 CA PRO A 12 6.322 5.720 -0.646 1.00 0.00 C ATOM 126 C PRO A 12 6.083 4.644 0.408 1.00 0.00 C ATOM 127 O PRO A 12 7.015 3.963 0.835 1.00 0.00 O ATOM 128 CB PRO A 12 6.450 7.096 0.012 1.00 0.00 C ATOM 129 CG PRO A 12 5.082 7.680 -0.063 1.00 0.00 C ATOM 130 CD PRO A 12 4.478 7.159 -1.337 1.00 0.00 C ATOM 0 HA PRO A 12 7.219 5.402 -1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.788 7.011 1.045 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.176 7.719 -0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.485 7.387 0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.123 8.769 -0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.401 7.018 -1.243 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.638 7.846 -2.168 1.00 0.00 H new ATOM 138 N TYR A 13 4.830 4.497 0.823 1.00 0.00 N ATOM 139 CA TYR A 13 4.470 3.505 1.829 1.00 0.00 C ATOM 140 C TYR A 13 3.890 2.254 1.177 1.00 0.00 C ATOM 141 O TYR A 13 3.175 2.335 0.178 1.00 0.00 O ATOM 142 CB TYR A 13 3.461 4.094 2.817 1.00 0.00 C ATOM 143 CG TYR A 13 3.934 5.368 3.479 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.745 5.328 4.607 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.569 6.611 2.978 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.180 6.490 5.215 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.000 7.778 3.580 1.00 0.00 C ATOM 148 CZ TYR A 13 4.805 7.712 4.698 1.00 0.00 C ATOM 149 OH TYR A 13 5.235 8.872 5.301 1.00 0.00 O ATOM 0 H TYR A 13 4.047 5.052 0.478 1.00 0.00 H new ATOM 0 HA TYR A 13 5.375 3.225 2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.526 4.292 2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.244 3.353 3.587 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.040 4.373 5.015 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.938 6.666 2.103 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.810 6.441 6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.708 8.737 3.177 1.00 0.00 H new ATOM 0 HH TYR A 13 4.883 9.645 4.812 1.00 0.00 H new ATOM 159 N SER A 14 4.202 1.096 1.751 1.00 0.00 N ATOM 160 CA SER A 14 3.716 -0.174 1.226 1.00 0.00 C ATOM 161 C SER A 14 3.562 -1.201 2.343 1.00 0.00 C ATOM 162 O SER A 14 4.332 -1.211 3.304 1.00 0.00 O ATOM 163 CB SER A 14 4.671 -0.707 0.156 1.00 0.00 C ATOM 164 OG SER A 14 5.967 -0.919 0.689 1.00 0.00 O ATOM 0 H SER A 14 4.790 1.012 2.580 1.00 0.00 H new ATOM 0 HA SER A 14 2.738 -0.002 0.777 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.283 -1.642 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.726 0.000 -0.672 1.00 0.00 H new ATOM 0 HG SER A 14 6.558 -1.261 -0.014 1.00 0.00 H new ATOM 170 N CYS A 15 2.560 -2.064 2.210 1.00 0.00 N ATOM 171 CA CYS A 15 2.303 -3.096 3.208 1.00 0.00 C ATOM 172 C CYS A 15 3.089 -4.365 2.893 1.00 0.00 C ATOM 173 O CYS A 15 2.848 -5.022 1.881 1.00 0.00 O ATOM 174 CB CYS A 15 0.807 -3.412 3.270 1.00 0.00 C ATOM 175 SG CYS A 15 0.403 -4.912 4.221 1.00 0.00 S ATOM 0 H CYS A 15 1.913 -2.069 1.421 1.00 0.00 H new ATOM 0 HA CYS A 15 2.629 -2.719 4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.285 -2.563 3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.428 -3.526 2.254 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.587 -5.533 3.652 1.00 0.00 H new ATOM 180 N ASN A 16 4.031 -4.704 3.768 1.00 0.00 N ATOM 181 CA ASN A 16 4.853 -5.894 3.584 1.00 0.00 C ATOM 182 C ASN A 16 4.240 -7.095 4.298 1.00 0.00 C ATOM 183 O ASN A 16 4.948 -7.897 4.906 1.00 0.00 O ATOM 184 CB ASN A 16 6.270 -5.645 4.105 1.00 0.00 C ATOM 185 CG ASN A 16 6.306 -5.435 5.606 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.639 -4.546 6.136 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.087 -6.255 6.300 1.00 0.00 N ATOM 0 H ASN A 16 4.244 -4.171 4.611 1.00 0.00 H new ATOM 0 HA ASN A 16 4.898 -6.113 2.517 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.904 -6.492 3.844 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.688 -4.769 3.608 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.151 -6.162 7.314 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.622 -6.978 5.819 1.00 0.00 H new ATOM 194 N VAL A 17 2.918 -7.212 4.220 1.00 0.00 N ATOM 195 CA VAL A 17 2.209 -8.315 4.856 1.00 0.00 C ATOM 196 C VAL A 17 1.314 -9.042 3.859 1.00 0.00 C ATOM 197 O VAL A 17 1.456 -10.246 3.643 1.00 0.00 O ATOM 198 CB VAL A 17 1.350 -7.823 6.037 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.584 -8.981 6.658 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.220 -7.130 7.075 1.00 0.00 C ATOM 0 H VAL A 17 2.317 -6.556 3.722 1.00 0.00 H new ATOM 0 HA VAL A 17 2.966 -9.005 5.229 1.00 0.00 H new ATOM 0 HB VAL A 17 0.626 -7.100 5.662 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.017 -8.615 7.490 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.069 -9.429 5.909 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.288 -9.730 7.021 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.598 -6.789 7.902 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.968 -7.829 7.448 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.719 -6.275 6.619 1.00 0.00 H new ATOM 210 N CYS A 18 0.392 -8.302 3.252 1.00 0.00 N ATOM 211 CA CYS A 18 -0.527 -8.875 2.276 1.00 0.00 C ATOM 212 C CYS A 18 -0.240 -8.338 0.877 1.00 0.00 C ATOM 213 O CYS A 18 -0.281 -9.078 -0.104 1.00 0.00 O ATOM 214 CB CYS A 18 -1.975 -8.567 2.666 1.00 0.00 C ATOM 215 SG CYS A 18 -2.444 -6.819 2.460 1.00 0.00 S ATOM 0 H CYS A 18 0.262 -7.304 3.419 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.382 -9.955 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.642 -9.184 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.129 -8.853 3.706 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.685 -6.658 2.813 1.00 0.00 H new ATOM 220 N GLY A 19 0.051 -7.043 0.795 1.00 0.00 N ATOM 221 CA GLY A 19 0.341 -6.428 -0.487 1.00 0.00 C ATOM 222 C GLY A 19 -0.538 -5.225 -0.765 1.00 0.00 C ATOM 223 O GLY A 19 -1.504 -5.313 -1.524 1.00 0.00 O ATOM 0 H GLY A 19 0.091 -6.409 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.387 -6.123 -0.512 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.205 -7.164 -1.279 1.00 0.00 H new ATOM 227 N LYS A 20 -0.205 -4.096 -0.148 1.00 0.00 N ATOM 228 CA LYS A 20 -0.971 -2.869 -0.332 1.00 0.00 C ATOM 229 C LYS A 20 -0.045 -1.663 -0.453 1.00 0.00 C ATOM 230 O LYS A 20 1.164 -1.773 -0.250 1.00 0.00 O ATOM 231 CB LYS A 20 -1.938 -2.667 0.837 1.00 0.00 C ATOM 232 CG LYS A 20 -3.205 -1.921 0.456 1.00 0.00 C ATOM 233 CD LYS A 20 -4.370 -2.307 1.351 1.00 0.00 C ATOM 234 CE LYS A 20 -5.706 -1.995 0.693 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.796 -1.841 1.696 1.00 0.00 N ATOM 0 H LYS A 20 0.591 -4.006 0.484 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.542 -2.962 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.209 -3.640 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.428 -2.119 1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.031 -0.847 0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.456 -2.136 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.316 -3.371 1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.296 -1.772 2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.618 -1.079 0.109 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.963 -2.793 -0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.690 -1.629 1.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.898 -2.724 2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.563 -1.062 2.345 1.00 0.00 H new ATOM 249 N ALA A 21 -0.620 -0.511 -0.784 1.00 0.00 N ATOM 250 CA ALA A 21 0.153 0.716 -0.928 1.00 0.00 C ATOM 251 C ALA A 21 -0.583 1.904 -0.319 1.00 0.00 C ATOM 252 O ALA A 21 -1.814 1.943 -0.305 1.00 0.00 O ATOM 253 CB ALA A 21 0.459 0.977 -2.396 1.00 0.00 C ATOM 0 H ALA A 21 -1.619 -0.402 -0.957 1.00 0.00 H new ATOM 0 HA ALA A 21 1.092 0.590 -0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.037 1.897 -2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.034 0.144 -2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.474 1.077 -2.950 1.00 0.00 H new ATOM 259 N PHE A 22 0.177 2.871 0.184 1.00 0.00 N ATOM 260 CA PHE A 22 -0.404 4.060 0.796 1.00 0.00 C ATOM 261 C PHE A 22 0.473 5.283 0.548 1.00 0.00 C ATOM 262 O PHE A 22 1.696 5.176 0.456 1.00 0.00 O ATOM 263 CB PHE A 22 -0.588 3.847 2.300 1.00 0.00 C ATOM 264 CG PHE A 22 -1.239 2.538 2.645 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.492 1.373 2.710 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.599 2.473 2.905 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.089 0.167 3.027 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.201 1.270 3.223 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.445 0.116 3.284 1.00 0.00 C ATOM 0 H PHE A 22 1.197 2.854 0.180 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.378 4.234 0.339 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.385 3.899 2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.191 4.661 2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.569 1.407 2.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.195 3.372 2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.496 -0.734 3.074 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.262 1.233 3.424 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.913 -0.825 3.532 1.00 0.00 H new ATOM 279 N VAL A 23 -0.161 6.446 0.440 1.00 0.00 N ATOM 280 CA VAL A 23 0.560 7.691 0.203 1.00 0.00 C ATOM 281 C VAL A 23 1.159 8.234 1.495 1.00 0.00 C ATOM 282 O VAL A 23 2.274 8.758 1.504 1.00 0.00 O ATOM 283 CB VAL A 23 -0.358 8.763 -0.415 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.404 10.063 -0.622 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.949 8.266 -1.725 1.00 0.00 C ATOM 0 H VAL A 23 -1.173 6.552 0.513 1.00 0.00 H new ATOM 0 HA VAL A 23 1.363 7.463 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.178 8.958 0.276 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.260 10.808 -1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.774 10.425 0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.245 9.889 -1.293 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.595 9.036 -2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.144 8.042 -2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.532 7.363 -1.542 1.00 0.00 H new ATOM 295 N LEU A 24 0.413 8.106 2.586 1.00 0.00 N ATOM 296 CA LEU A 24 0.870 8.583 3.887 1.00 0.00 C ATOM 297 C LEU A 24 1.197 7.415 4.812 1.00 0.00 C ATOM 298 O LEU A 24 0.943 6.257 4.479 1.00 0.00 O ATOM 299 CB LEU A 24 -0.195 9.473 4.529 1.00 0.00 C ATOM 300 CG LEU A 24 -0.706 10.632 3.672 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.857 11.343 4.367 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.421 11.609 3.370 1.00 0.00 C ATOM 0 H LEU A 24 -0.512 7.676 2.596 1.00 0.00 H new ATOM 0 HA LEU A 24 1.778 9.166 3.733 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.045 8.848 4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.211 9.883 5.454 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.072 10.227 2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.207 12.165 3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.673 10.639 4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.517 11.735 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.039 12.427 2.759 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.817 12.007 4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.215 11.093 2.830 1.00 0.00 H new ATOM 314 N SER A 25 1.760 7.727 5.974 1.00 0.00 N ATOM 315 CA SER A 25 2.124 6.703 6.947 1.00 0.00 C ATOM 316 C SER A 25 0.908 6.273 7.763 1.00 0.00 C ATOM 317 O SER A 25 0.696 5.084 8.002 1.00 0.00 O ATOM 318 CB SER A 25 3.221 7.221 7.879 1.00 0.00 C ATOM 319 OG SER A 25 3.585 6.238 8.833 1.00 0.00 O ATOM 0 H SER A 25 1.974 8.681 6.265 1.00 0.00 H new ATOM 0 HA SER A 25 2.500 5.837 6.403 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.095 7.506 7.294 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.874 8.118 8.391 1.00 0.00 H new ATOM 0 HG SER A 25 4.289 6.593 9.416 1.00 0.00 H new ATOM 325 N ALA A 26 0.113 7.249 8.187 1.00 0.00 N ATOM 326 CA ALA A 26 -1.082 6.973 8.975 1.00 0.00 C ATOM 327 C ALA A 26 -1.975 5.953 8.277 1.00 0.00 C ATOM 328 O ALA A 26 -2.475 5.018 8.905 1.00 0.00 O ATOM 329 CB ALA A 26 -1.851 8.260 9.235 1.00 0.00 C ATOM 0 H ALA A 26 0.275 8.238 7.998 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.769 6.550 9.930 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.741 8.039 9.824 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.217 8.958 9.782 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.146 8.706 8.285 1.00 0.00 H new ATOM 335 N HIS A 27 -2.173 6.137 6.976 1.00 0.00 N ATOM 336 CA HIS A 27 -3.007 5.232 6.193 1.00 0.00 C ATOM 337 C HIS A 27 -2.456 3.810 6.239 1.00 0.00 C ATOM 338 O HIS A 27 -3.197 2.854 6.473 1.00 0.00 O ATOM 339 CB HIS A 27 -3.094 5.711 4.744 1.00 0.00 C ATOM 340 CG HIS A 27 -3.838 7.000 4.583 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.607 7.878 3.545 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.816 7.558 5.334 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.408 8.921 3.666 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.153 8.752 4.744 1.00 0.00 N ATOM 0 H HIS A 27 -1.767 6.905 6.441 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.007 5.230 6.628 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.085 5.831 4.349 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.582 4.942 4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.251 7.142 6.231 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.447 9.768 2.997 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.862 9.402 5.083 1.00 0.00 H new ATOM 352 N LEU A 28 -1.154 3.677 6.014 1.00 0.00 N ATOM 353 CA LEU A 28 -0.504 2.372 6.030 1.00 0.00 C ATOM 354 C LEU A 28 -0.738 1.662 7.359 1.00 0.00 C ATOM 355 O LEU A 28 -1.106 0.489 7.391 1.00 0.00 O ATOM 356 CB LEU A 28 0.998 2.524 5.778 1.00 0.00 C ATOM 357 CG LEU A 28 1.855 1.290 6.063 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.514 0.169 5.093 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.334 1.638 5.981 1.00 0.00 C ATOM 0 H LEU A 28 -0.527 4.458 5.818 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.941 1.768 5.235 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.144 2.810 4.736 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.367 3.347 6.390 1.00 0.00 H new ATOM 0 HG LEU A 28 1.639 0.946 7.074 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.133 -0.701 5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.463 -0.098 5.200 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.701 0.502 4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.929 0.748 6.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.566 2.007 4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.568 2.408 6.716 1.00 0.00 H new ATOM 371 N ASN A 29 -0.524 2.383 8.455 1.00 0.00 N ATOM 372 CA ASN A 29 -0.714 1.823 9.788 1.00 0.00 C ATOM 373 C ASN A 29 -2.145 1.324 9.969 1.00 0.00 C ATOM 374 O ASN A 29 -2.369 0.153 10.276 1.00 0.00 O ATOM 375 CB ASN A 29 -0.389 2.870 10.855 1.00 0.00 C ATOM 376 CG ASN A 29 1.087 3.216 10.894 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.864 2.768 10.050 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.481 4.017 11.877 1.00 0.00 N ATOM 0 H ASN A 29 -0.219 3.356 8.446 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.036 0.977 9.900 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.966 3.774 10.661 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.698 2.498 11.832 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.462 4.285 11.955 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.802 4.365 12.554 1.00 0.00 H new ATOM 385 N GLN A 30 -3.107 2.220 9.777 1.00 0.00 N ATOM 386 CA GLN A 30 -4.516 1.869 9.919 1.00 0.00 C ATOM 387 C GLN A 30 -4.809 0.519 9.275 1.00 0.00 C ATOM 388 O GLN A 30 -5.708 -0.204 9.706 1.00 0.00 O ATOM 389 CB GLN A 30 -5.397 2.950 9.291 1.00 0.00 C ATOM 390 CG GLN A 30 -5.639 4.143 10.201 1.00 0.00 C ATOM 391 CD GLN A 30 -6.819 4.986 9.758 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.939 4.809 10.239 1.00 0.00 O ATOM 393 NE2 GLN A 30 -6.574 5.909 8.836 1.00 0.00 N ATOM 0 H GLN A 30 -2.938 3.193 9.523 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.742 1.798 10.983 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.931 3.296 8.369 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.357 2.511 9.018 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.811 3.790 11.218 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.743 4.764 10.226 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.631 6.021 8.465 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.329 6.506 8.499 1.00 0.00 H new ATOM 402 N HIS A 31 -4.045 0.184 8.240 1.00 0.00 N ATOM 403 CA HIS A 31 -4.223 -1.081 7.535 1.00 0.00 C ATOM 404 C HIS A 31 -3.619 -2.235 8.330 1.00 0.00 C ATOM 405 O HIS A 31 -4.288 -3.232 8.602 1.00 0.00 O ATOM 406 CB HIS A 31 -3.582 -1.011 6.149 1.00 0.00 C ATOM 407 CG HIS A 31 -3.631 -2.308 5.401 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.809 -2.899 4.996 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.638 -3.126 4.982 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.538 -4.027 4.363 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.228 -4.187 4.340 1.00 0.00 N ATOM 0 H HIS A 31 -3.297 0.771 7.871 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.292 -1.260 7.424 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.087 -0.243 5.562 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.542 -0.700 6.254 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.579 -2.973 5.126 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.265 -4.703 3.937 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.734 -4.971 3.914 1.00 0.00 H new ATOM 419 N LEU A 32 -2.351 -2.093 8.700 1.00 0.00 N ATOM 420 CA LEU A 32 -1.656 -3.123 9.463 1.00 0.00 C ATOM 421 C LEU A 32 -2.593 -3.775 10.476 1.00 0.00 C ATOM 422 O LEU A 32 -2.534 -4.984 10.702 1.00 0.00 O ATOM 423 CB LEU A 32 -0.446 -2.525 10.182 1.00 0.00 C ATOM 424 CG LEU A 32 0.599 -1.853 9.291 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.538 -0.994 10.124 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.382 -2.897 8.508 1.00 0.00 C ATOM 0 H LEU A 32 -1.783 -1.274 8.484 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.314 -3.888 8.766 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.804 -1.792 10.905 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.044 -3.318 10.748 1.00 0.00 H new ATOM 0 HG LEU A 32 0.082 -1.207 8.581 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.275 -0.524 9.473 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.965 -0.223 10.640 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.048 -1.619 10.857 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.121 -2.401 7.879 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.888 -3.569 9.202 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.699 -3.470 7.881 1.00 0.00 H new ATOM 438 N ARG A 33 -3.457 -2.967 11.081 1.00 0.00 N ATOM 439 CA ARG A 33 -4.407 -3.465 12.068 1.00 0.00 C ATOM 440 C ARG A 33 -5.104 -4.725 11.564 1.00 0.00 C ATOM 441 O ARG A 33 -5.136 -5.747 12.250 1.00 0.00 O ATOM 442 CB ARG A 33 -5.445 -2.390 12.396 1.00 0.00 C ATOM 443 CG ARG A 33 -4.937 -1.323 13.351 1.00 0.00 C ATOM 444 CD ARG A 33 -3.639 -0.705 12.855 1.00 0.00 C ATOM 445 NE ARG A 33 -3.091 0.256 13.809 1.00 0.00 N ATOM 446 CZ ARG A 33 -3.630 1.447 14.045 1.00 0.00 C ATOM 447 NH1 ARG A 33 -4.725 1.822 13.400 1.00 0.00 N ATOM 448 NH2 ARG A 33 -3.072 2.265 14.929 1.00 0.00 N ATOM 0 H ARG A 33 -3.519 -1.964 10.905 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.855 -3.714 12.974 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.767 -1.913 11.470 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.324 -2.866 12.831 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.692 -0.545 13.464 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.780 -1.760 14.337 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.908 -1.493 12.674 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.815 -0.208 11.901 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.248 -0.002 14.322 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.156 1.196 12.720 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.137 2.737 13.583 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.229 1.979 15.427 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.486 3.179 15.110 1.00 0.00 H new ATOM 462 N VAL A 34 -5.664 -4.644 10.361 1.00 0.00 N ATOM 463 CA VAL A 34 -6.361 -5.778 9.765 1.00 0.00 C ATOM 464 C VAL A 34 -5.550 -7.061 9.913 1.00 0.00 C ATOM 465 O VAL A 34 -6.105 -8.160 9.928 1.00 0.00 O ATOM 466 CB VAL A 34 -6.650 -5.536 8.271 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.439 -4.249 8.082 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.353 -5.497 7.477 1.00 0.00 C ATOM 0 H VAL A 34 -5.649 -3.806 9.780 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.306 -5.885 10.298 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.254 -6.363 7.897 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.634 -4.094 7.021 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.385 -4.320 8.618 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.864 -3.409 8.471 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.576 -5.325 6.424 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.722 -4.691 7.850 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.830 -6.447 7.587 1.00 0.00 H new ATOM 478 N HIS A 35 -4.234 -6.913 10.021 1.00 0.00 N ATOM 479 CA HIS A 35 -3.346 -8.061 10.170 1.00 0.00 C ATOM 480 C HIS A 35 -3.108 -8.378 11.643 1.00 0.00 C ATOM 481 O HIS A 35 -1.982 -8.653 12.057 1.00 0.00 O ATOM 482 CB HIS A 35 -2.012 -7.794 9.472 1.00 0.00 C ATOM 483 CG HIS A 35 -2.159 -7.337 8.053 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.997 -7.953 7.147 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.570 -6.318 7.386 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.916 -7.333 5.984 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.057 -6.336 6.102 1.00 0.00 N ATOM 0 H HIS A 35 -3.759 -6.011 10.008 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.826 -8.922 9.705 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.463 -7.038 10.033 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.413 -8.704 9.492 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.851 -5.620 7.788 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.459 -7.596 5.089 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.798 -5.686 5.360 1.00 0.00 H new