USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 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 110:sc= 0.417 USER MOD Set 1.2: A 18 CYS SG : rot -111:sc= -0.0927 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.988 K(o=-2.4,f=-7.5!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.72 K(o=-2.4,f=-6.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00479 USER MOD Single : A 14 SER OG : rot 180:sc= -0.177 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0317 (180deg=-0.333) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.75! K(o=-2.7!,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= 0.00401 X(o=0.004,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.082 4.964 -4.683 1.00 0.00 N ATOM 103 CA LYS A 11 3.732 5.218 -3.291 1.00 0.00 C ATOM 104 C LYS A 11 4.925 4.961 -2.375 1.00 0.00 C ATOM 105 O LYS A 11 5.639 3.968 -2.510 1.00 0.00 O ATOM 106 CB LYS A 11 2.554 4.335 -2.871 1.00 0.00 C ATOM 107 CG LYS A 11 1.198 4.964 -3.139 1.00 0.00 C ATOM 108 CD LYS A 11 0.743 4.718 -4.568 1.00 0.00 C ATOM 109 CE LYS A 11 -0.653 5.271 -4.811 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.623 6.718 -5.163 1.00 0.00 N ATOM 0 HA LYS A 11 3.444 6.265 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.616 3.385 -3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.638 4.113 -1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.463 4.555 -2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.250 6.037 -2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.445 5.183 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.753 3.648 -4.775 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.130 4.711 -5.615 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.261 5.127 -3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.593 7.057 -5.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.191 7.256 -4.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.064 6.853 -6.030 1.00 0.00 H new ATOM 124 N PRO A 12 5.146 5.876 -1.419 1.00 0.00 N ATOM 125 CA PRO A 12 6.250 5.769 -0.461 1.00 0.00 C ATOM 126 C PRO A 12 6.045 4.634 0.536 1.00 0.00 C ATOM 127 O PRO A 12 7.005 4.010 0.987 1.00 0.00 O ATOM 128 CB PRO A 12 6.230 7.121 0.256 1.00 0.00 C ATOM 129 CG PRO A 12 4.824 7.598 0.126 1.00 0.00 C ATOM 130 CD PRO A 12 4.334 7.085 -1.200 1.00 0.00 C ATOM 0 HA PRO A 12 7.197 5.546 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.518 7.019 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.930 7.821 -0.200 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.207 7.222 0.942 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.776 8.686 0.165 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.269 6.854 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.482 7.817 -1.994 1.00 0.00 H new ATOM 138 N TYR A 13 4.788 4.372 0.876 1.00 0.00 N ATOM 139 CA TYR A 13 4.457 3.313 1.822 1.00 0.00 C ATOM 140 C TYR A 13 3.863 2.106 1.102 1.00 0.00 C ATOM 141 O TYR A 13 3.102 2.251 0.146 1.00 0.00 O ATOM 142 CB TYR A 13 3.472 3.828 2.873 1.00 0.00 C ATOM 143 CG TYR A 13 3.917 5.110 3.542 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.758 5.083 4.648 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.496 6.346 3.068 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.166 6.251 5.262 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.900 7.519 3.676 1.00 0.00 C ATOM 148 CZ TYR A 13 4.735 7.467 4.772 1.00 0.00 C ATOM 149 OH TYR A 13 5.139 8.633 5.381 1.00 0.00 O ATOM 0 H TYR A 13 3.981 4.878 0.511 1.00 0.00 H new ATOM 0 HA TYR A 13 5.377 3.003 2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.503 3.991 2.402 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.331 3.061 3.634 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.098 4.133 5.034 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.842 6.391 2.210 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.819 6.213 6.121 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.563 8.472 3.295 1.00 0.00 H new ATOM 0 HH TYR A 13 4.748 9.399 4.912 1.00 0.00 H new ATOM 159 N SER A 14 4.217 0.913 1.570 1.00 0.00 N ATOM 160 CA SER A 14 3.723 -0.321 0.970 1.00 0.00 C ATOM 161 C SER A 14 3.731 -1.460 1.986 1.00 0.00 C ATOM 162 O SER A 14 4.758 -1.754 2.597 1.00 0.00 O ATOM 163 CB SER A 14 4.573 -0.699 -0.244 1.00 0.00 C ATOM 164 OG SER A 14 4.632 0.366 -1.177 1.00 0.00 O ATOM 0 H SER A 14 4.844 0.775 2.363 1.00 0.00 H new ATOM 0 HA SER A 14 2.696 -0.153 0.647 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.581 -0.959 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.155 -1.584 -0.724 1.00 0.00 H new ATOM 0 HG SER A 14 5.182 0.100 -1.943 1.00 0.00 H new ATOM 170 N CYS A 15 2.578 -2.097 2.160 1.00 0.00 N ATOM 171 CA CYS A 15 2.449 -3.203 3.101 1.00 0.00 C ATOM 172 C CYS A 15 3.170 -4.444 2.582 1.00 0.00 C ATOM 173 O CYS A 15 3.201 -4.699 1.379 1.00 0.00 O ATOM 174 CB CYS A 15 0.973 -3.522 3.347 1.00 0.00 C ATOM 175 SG CYS A 15 0.693 -5.014 4.354 1.00 0.00 S ATOM 0 H CYS A 15 1.719 -1.866 1.661 1.00 0.00 H new ATOM 0 HA CYS A 15 2.910 -2.903 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.506 -2.670 3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.474 -3.646 2.386 1.00 0.00 H new ATOM 0 HG CYS A 15 0.235 -4.670 5.521 1.00 0.00 H new ATOM 180 N ASN A 16 3.748 -5.213 3.500 1.00 0.00 N ATOM 181 CA ASN A 16 4.469 -6.427 3.136 1.00 0.00 C ATOM 182 C ASN A 16 3.716 -7.668 3.606 1.00 0.00 C ATOM 183 O ASN A 16 3.828 -8.739 3.009 1.00 0.00 O ATOM 184 CB ASN A 16 5.875 -6.411 3.739 1.00 0.00 C ATOM 185 CG ASN A 16 6.475 -5.018 3.770 1.00 0.00 C ATOM 186 OD1 ASN A 16 7.069 -4.565 2.792 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.322 -4.333 4.897 1.00 0.00 N ATOM 0 H ASN A 16 3.731 -5.017 4.501 1.00 0.00 H new ATOM 0 HA ASN A 16 4.548 -6.461 2.049 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.837 -6.810 4.753 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.523 -7.070 3.161 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.705 -3.391 4.977 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.822 -4.749 5.683 1.00 0.00 H new ATOM 194 N VAL A 17 2.947 -7.516 4.680 1.00 0.00 N ATOM 195 CA VAL A 17 2.174 -8.623 5.230 1.00 0.00 C ATOM 196 C VAL A 17 1.266 -9.238 4.171 1.00 0.00 C ATOM 197 O VAL A 17 1.256 -10.454 3.977 1.00 0.00 O ATOM 198 CB VAL A 17 1.316 -8.169 6.425 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.524 -9.339 6.990 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.189 -7.538 7.499 1.00 0.00 C ATOM 0 H VAL A 17 2.843 -6.637 5.186 1.00 0.00 H new ATOM 0 HA VAL A 17 2.890 -9.371 5.570 1.00 0.00 H new ATOM 0 HB VAL A 17 0.608 -7.417 6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.076 -8.998 7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.131 -9.742 6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.211 -10.116 7.324 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.566 -7.223 8.336 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.922 -8.266 7.846 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.706 -6.672 7.085 1.00 0.00 H new ATOM 210 N CYS A 18 0.505 -8.390 3.487 1.00 0.00 N ATOM 211 CA CYS A 18 -0.407 -8.850 2.447 1.00 0.00 C ATOM 212 C CYS A 18 -0.005 -8.291 1.085 1.00 0.00 C ATOM 213 O CYS A 18 -0.130 -8.965 0.064 1.00 0.00 O ATOM 214 CB CYS A 18 -1.842 -8.433 2.777 1.00 0.00 C ATOM 215 SG CYS A 18 -2.238 -6.712 2.332 1.00 0.00 S ATOM 0 H CYS A 18 0.502 -7.381 3.634 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.352 -9.938 2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.531 -9.099 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.012 -8.569 3.845 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.403 -6.011 3.414 1.00 0.00 H new ATOM 220 N GLY A 19 0.479 -7.053 1.079 1.00 0.00 N ATOM 221 CA GLY A 19 0.893 -6.424 -0.162 1.00 0.00 C ATOM 222 C GLY A 19 -0.028 -5.292 -0.573 1.00 0.00 C ATOM 223 O GLY A 19 -0.952 -5.489 -1.362 1.00 0.00 O ATOM 0 H GLY A 19 0.592 -6.474 1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.907 -6.041 -0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.920 -7.172 -0.954 1.00 0.00 H new ATOM 227 N LYS A 20 0.224 -4.103 -0.037 1.00 0.00 N ATOM 228 CA LYS A 20 -0.589 -2.934 -0.352 1.00 0.00 C ATOM 229 C LYS A 20 0.284 -1.696 -0.530 1.00 0.00 C ATOM 230 O LYS A 20 1.496 -1.745 -0.323 1.00 0.00 O ATOM 231 CB LYS A 20 -1.618 -2.690 0.754 1.00 0.00 C ATOM 232 CG LYS A 20 -2.837 -1.911 0.291 1.00 0.00 C ATOM 233 CD LYS A 20 -4.045 -2.191 1.168 1.00 0.00 C ATOM 234 CE LYS A 20 -4.700 -3.516 0.809 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.340 -3.472 -0.535 1.00 0.00 N ATOM 0 H LYS A 20 0.985 -3.923 0.618 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.111 -3.127 -1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.942 -3.650 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.140 -2.148 1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.615 -0.844 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.067 -2.174 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.740 -2.206 2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.770 -1.384 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.952 -4.308 0.829 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.449 -3.766 1.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.044 -4.234 -0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.809 -2.553 -0.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.615 -3.599 -1.269 1.00 0.00 H new ATOM 249 N ALA A 21 -0.340 -0.587 -0.915 1.00 0.00 N ATOM 250 CA ALA A 21 0.380 0.664 -1.117 1.00 0.00 C ATOM 251 C ALA A 21 -0.439 1.854 -0.628 1.00 0.00 C ATOM 252 O ALA A 21 -1.647 1.925 -0.855 1.00 0.00 O ATOM 253 CB ALA A 21 0.737 0.835 -2.586 1.00 0.00 C ATOM 0 H ALA A 21 -1.343 -0.530 -1.093 1.00 0.00 H new ATOM 0 HA ALA A 21 1.299 0.624 -0.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.274 1.773 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.368 0.006 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.175 0.849 -3.183 1.00 0.00 H new ATOM 259 N PHE A 22 0.226 2.786 0.045 1.00 0.00 N ATOM 260 CA PHE A 22 -0.441 3.973 0.569 1.00 0.00 C ATOM 261 C PHE A 22 0.364 5.231 0.257 1.00 0.00 C ATOM 262 O PHE A 22 1.487 5.156 -0.243 1.00 0.00 O ATOM 263 CB PHE A 22 -0.644 3.845 2.080 1.00 0.00 C ATOM 264 CG PHE A 22 -1.389 2.604 2.482 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.710 1.419 2.714 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.766 2.623 2.627 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.393 0.275 3.083 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.454 1.483 2.997 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.767 0.307 3.226 1.00 0.00 C ATOM 0 H PHE A 22 1.226 2.743 0.241 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.414 4.056 0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.329 3.850 2.571 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.187 4.718 2.441 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.364 1.389 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.309 3.540 2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.853 -0.643 3.259 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.528 1.512 3.107 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.302 -0.585 3.516 1.00 0.00 H new ATOM 279 N VAL A 23 -0.218 6.388 0.556 1.00 0.00 N ATOM 280 CA VAL A 23 0.445 7.664 0.309 1.00 0.00 C ATOM 281 C VAL A 23 1.083 8.207 1.582 1.00 0.00 C ATOM 282 O VAL A 23 2.219 8.683 1.566 1.00 0.00 O ATOM 283 CB VAL A 23 -0.541 8.710 -0.245 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.162 10.040 -0.469 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.179 8.211 -1.533 1.00 0.00 C ATOM 0 H VAL A 23 -1.147 6.468 0.970 1.00 0.00 H new ATOM 0 HA VAL A 23 1.222 7.479 -0.433 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.332 8.863 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.550 10.767 -0.860 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.567 10.401 0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.974 9.906 -1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.873 8.962 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.403 8.028 -2.276 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.719 7.285 -1.336 1.00 0.00 H new ATOM 295 N LEU A 24 0.346 8.133 2.685 1.00 0.00 N ATOM 296 CA LEU A 24 0.841 8.617 3.969 1.00 0.00 C ATOM 297 C LEU A 24 1.167 7.454 4.901 1.00 0.00 C ATOM 298 O LEU A 24 0.857 6.301 4.602 1.00 0.00 O ATOM 299 CB LEU A 24 -0.194 9.534 4.623 1.00 0.00 C ATOM 300 CG LEU A 24 -0.775 10.633 3.733 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.119 11.101 4.270 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.194 11.801 3.625 1.00 0.00 C ATOM 0 H LEU A 24 -0.596 7.743 2.716 1.00 0.00 H new ATOM 0 HA LEU A 24 1.756 9.181 3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.016 8.918 4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.265 10.004 5.493 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.929 10.221 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.517 11.883 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.814 10.261 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.991 11.494 5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.237 12.573 2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.381 12.212 4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.133 11.456 3.193 1.00 0.00 H new ATOM 314 N SER A 25 1.792 7.765 6.032 1.00 0.00 N ATOM 315 CA SER A 25 2.161 6.746 7.007 1.00 0.00 C ATOM 316 C SER A 25 0.941 6.280 7.795 1.00 0.00 C ATOM 317 O SER A 25 0.758 5.086 8.029 1.00 0.00 O ATOM 318 CB SER A 25 3.224 7.287 7.964 1.00 0.00 C ATOM 319 OG SER A 25 2.787 8.481 8.590 1.00 0.00 O ATOM 0 H SER A 25 2.053 8.715 6.296 1.00 0.00 H new ATOM 0 HA SER A 25 2.570 5.893 6.466 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.451 6.537 8.722 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.148 7.477 7.417 1.00 0.00 H new ATOM 0 HG SER A 25 3.484 8.806 9.198 1.00 0.00 H new ATOM 325 N ALA A 26 0.108 7.233 8.201 1.00 0.00 N ATOM 326 CA ALA A 26 -1.097 6.921 8.961 1.00 0.00 C ATOM 327 C ALA A 26 -1.960 5.900 8.227 1.00 0.00 C ATOM 328 O ALA A 26 -2.493 4.972 8.835 1.00 0.00 O ATOM 329 CB ALA A 26 -1.892 8.190 9.232 1.00 0.00 C ATOM 0 H ALA A 26 0.245 8.227 8.017 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.794 6.484 9.913 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.789 7.943 9.800 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.280 8.887 9.805 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.177 8.650 8.286 1.00 0.00 H new ATOM 335 N HIS A 27 -2.094 6.078 6.917 1.00 0.00 N ATOM 336 CA HIS A 27 -2.893 5.171 6.100 1.00 0.00 C ATOM 337 C HIS A 27 -2.344 3.749 6.171 1.00 0.00 C ATOM 338 O HIS A 27 -3.103 2.785 6.279 1.00 0.00 O ATOM 339 CB HIS A 27 -2.919 5.648 4.648 1.00 0.00 C ATOM 340 CG HIS A 27 -3.716 6.900 4.442 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.523 7.748 3.373 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.714 7.444 5.177 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.367 8.761 3.459 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.101 8.600 4.545 1.00 0.00 N ATOM 0 H HIS A 27 -1.660 6.842 6.398 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.910 5.169 6.492 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.896 5.819 4.312 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.332 4.857 4.022 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.129 7.043 6.090 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.444 9.581 2.760 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.836 9.232 4.863 1.00 0.00 H new ATOM 352 N LEU A 28 -1.023 3.627 6.109 1.00 0.00 N ATOM 353 CA LEU A 28 -0.372 2.323 6.166 1.00 0.00 C ATOM 354 C LEU A 28 -0.597 1.660 7.521 1.00 0.00 C ATOM 355 O LEU A 28 -0.925 0.477 7.598 1.00 0.00 O ATOM 356 CB LEU A 28 1.127 2.466 5.898 1.00 0.00 C ATOM 357 CG LEU A 28 1.989 1.249 6.234 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.676 0.097 5.291 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.466 1.607 6.170 1.00 0.00 C ATOM 0 H LEU A 28 -0.382 4.415 6.019 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.814 1.691 5.395 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.266 2.704 4.843 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.498 3.317 6.469 1.00 0.00 H new ATOM 0 HG LEU A 28 1.757 0.933 7.251 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.299 -0.761 5.545 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.625 -0.177 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.879 0.402 4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.064 0.729 6.412 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.714 1.949 5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.680 2.400 6.887 1.00 0.00 H new ATOM 371 N ASN A 29 -0.420 2.433 8.588 1.00 0.00 N ATOM 372 CA ASN A 29 -0.605 1.921 9.941 1.00 0.00 C ATOM 373 C ASN A 29 -2.015 1.367 10.125 1.00 0.00 C ATOM 374 O ASN A 29 -2.193 0.211 10.507 1.00 0.00 O ATOM 375 CB ASN A 29 -0.341 3.026 10.967 1.00 0.00 C ATOM 376 CG ASN A 29 1.126 3.133 11.336 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.671 2.263 12.016 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.772 4.203 10.889 1.00 0.00 N ATOM 0 H ASN A 29 -0.149 3.415 8.542 1.00 0.00 H new ATOM 0 HA ASN A 29 0.108 1.111 10.097 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.682 3.980 10.566 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.926 2.831 11.866 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.761 4.329 11.106 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.280 4.899 10.329 1.00 0.00 H new ATOM 385 N GLN A 30 -3.013 2.201 9.851 1.00 0.00 N ATOM 386 CA GLN A 30 -4.407 1.795 9.987 1.00 0.00 C ATOM 387 C GLN A 30 -4.652 0.455 9.301 1.00 0.00 C ATOM 388 O GLN A 30 -5.415 -0.376 9.794 1.00 0.00 O ATOM 389 CB GLN A 30 -5.331 2.861 9.395 1.00 0.00 C ATOM 390 CG GLN A 30 -5.362 4.152 10.197 1.00 0.00 C ATOM 391 CD GLN A 30 -6.354 5.157 9.646 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.493 5.308 8.432 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.050 5.852 10.538 1.00 0.00 N ATOM 0 H GLN A 30 -2.882 3.162 9.534 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.626 1.685 11.049 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.011 3.083 8.377 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.342 2.459 9.331 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.617 3.926 11.232 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.366 4.596 10.203 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.903 5.694 11.535 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.732 6.543 10.226 1.00 0.00 H new ATOM 402 N HIS A 31 -4.000 0.251 8.160 1.00 0.00 N ATOM 403 CA HIS A 31 -4.147 -0.989 7.407 1.00 0.00 C ATOM 404 C HIS A 31 -3.663 -2.182 8.224 1.00 0.00 C ATOM 405 O HIS A 31 -4.360 -3.191 8.342 1.00 0.00 O ATOM 406 CB HIS A 31 -3.370 -0.907 6.092 1.00 0.00 C ATOM 407 CG HIS A 31 -3.369 -2.187 5.316 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.511 -2.742 4.777 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.356 -3.023 4.988 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.201 -3.864 4.153 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.899 -4.057 4.265 1.00 0.00 N ATOM 0 H HIS A 31 -3.365 0.928 7.737 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.205 -1.128 7.187 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.799 -0.118 5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.340 -0.620 6.305 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.449 -2.347 4.849 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.315 -2.900 5.247 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.894 -4.513 3.639 1.00 0.00 H new ATOM 419 N LEU A 32 -2.465 -2.062 8.785 1.00 0.00 N ATOM 420 CA LEU A 32 -1.887 -3.131 9.591 1.00 0.00 C ATOM 421 C LEU A 32 -2.881 -3.622 10.639 1.00 0.00 C ATOM 422 O LEU A 32 -2.837 -4.779 11.057 1.00 0.00 O ATOM 423 CB LEU A 32 -0.607 -2.647 10.274 1.00 0.00 C ATOM 424 CG LEU A 32 0.559 -2.301 9.347 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.607 -1.486 10.089 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.176 -3.567 8.771 1.00 0.00 C ATOM 0 H LEU A 32 -1.875 -1.235 8.696 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.646 -3.962 8.928 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.847 -1.765 10.868 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.276 -3.419 10.969 1.00 0.00 H new ATOM 0 HG LEU A 32 0.176 -1.699 8.523 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.429 -1.249 9.414 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.158 -0.562 10.453 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.986 -2.062 10.933 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.004 -3.302 8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.544 -4.194 9.583 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.423 -4.113 8.203 1.00 0.00 H new ATOM 438 N ARG A 33 -3.778 -2.736 11.057 1.00 0.00 N ATOM 439 CA ARG A 33 -4.784 -3.079 12.055 1.00 0.00 C ATOM 440 C ARG A 33 -5.564 -4.322 11.635 1.00 0.00 C ATOM 441 O ARG A 33 -6.004 -5.105 12.477 1.00 0.00 O ATOM 442 CB ARG A 33 -5.745 -1.908 12.265 1.00 0.00 C ATOM 443 CG ARG A 33 -5.049 -0.607 12.632 1.00 0.00 C ATOM 444 CD ARG A 33 -4.416 -0.684 14.012 1.00 0.00 C ATOM 445 NE ARG A 33 -5.336 -0.252 15.061 1.00 0.00 N ATOM 446 CZ ARG A 33 -5.514 1.018 15.405 1.00 0.00 C ATOM 447 NH1 ARG A 33 -4.839 1.977 14.787 1.00 0.00 N ATOM 448 NH2 ARG A 33 -6.370 1.332 16.370 1.00 0.00 N ATOM 0 H ARG A 33 -3.829 -1.775 10.720 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.271 -3.292 12.993 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.324 -1.756 11.354 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.453 -2.166 13.053 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.282 -0.382 11.891 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.768 0.212 12.606 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.098 -1.708 14.208 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.521 -0.062 14.036 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.871 -0.965 15.556 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.181 1.740 14.045 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.978 2.952 15.054 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.892 0.597 16.848 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.506 2.308 16.633 1.00 0.00 H new ATOM 462 N VAL A 34 -5.732 -4.495 10.328 1.00 0.00 N ATOM 463 CA VAL A 34 -6.458 -5.642 9.796 1.00 0.00 C ATOM 464 C VAL A 34 -5.634 -6.919 9.919 1.00 0.00 C ATOM 465 O VAL A 34 -6.181 -8.021 9.976 1.00 0.00 O ATOM 466 CB VAL A 34 -6.838 -5.430 8.318 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.481 -4.066 8.123 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.615 -5.584 7.427 1.00 0.00 C ATOM 0 H VAL A 34 -5.375 -3.855 9.618 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.369 -5.742 10.387 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.564 -6.192 8.034 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.743 -3.934 7.073 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.382 -3.998 8.733 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.780 -3.287 8.423 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.901 -5.431 6.386 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.864 -4.846 7.709 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.202 -6.586 7.546 1.00 0.00 H new ATOM 478 N HIS A 35 -4.314 -6.764 9.960 1.00 0.00 N ATOM 479 CA HIS A 35 -3.414 -7.906 10.078 1.00 0.00 C ATOM 480 C HIS A 35 -3.227 -8.302 11.540 1.00 0.00 C ATOM 481 O HIS A 35 -3.109 -9.484 11.864 1.00 0.00 O ATOM 482 CB HIS A 35 -2.059 -7.580 9.449 1.00 0.00 C ATOM 483 CG HIS A 35 -2.148 -7.185 8.007 1.00 0.00 C ATOM 484 ND1 HIS A 35 -3.053 -7.742 7.128 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.438 -6.281 7.291 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.896 -7.199 5.934 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.923 -6.309 6.006 1.00 0.00 N ATOM 0 H HIS A 35 -3.844 -5.860 9.913 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.861 -8.746 9.547 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.592 -6.771 10.011 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.407 -8.449 9.540 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.640 -5.655 7.661 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.466 -7.442 5.050 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.586 -5.735 5.233 1.00 0.00 H new